#------------------------------------------------------------------------------
#$Date: 2026-06-05 21:26:15 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306460 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064375.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_7064375
loop_
_publ_author_name
'Wang, Taihe'
'Zou, Chengling'
'Li, Yu'
'Mu, Yuxin'
'Wei, Jiale'
'Chen, Chao'
'Zhang, Yan'
'Li, Haijian'
'Yi, Jianhua'
'Ma, Haixia'
'Zhao, Fengqi'
_publ_section_title
;
 Characterizing the decomposition of CL-20 catalyzed by hydrophobic
 porphyrin MOFs
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7236
_journal_page_last               7246
_journal_paper_doi               10.1039/D6NJ00288A
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety
'0.027(C48 H25 Cu N4 O8), 0.027(C48 H26 Cu N4 O8), 0.055(C3 H7 N O), 0.027(C4 H7 O)'
_chemical_formula_sum            'C2.9 H1.97 Cu0.05 N0.27 O0.52'
_chemical_formula_weight         52.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2026-01-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2026-01-19 deposited with the CCDC.	2026-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.9920(10)
_cell_angle_beta                 90.2690(10)
_cell_angle_gamma                103.5570(10)
_cell_formula_units_Z            73
_cell_length_a                   17.0826(2)
_cell_length_b                   18.5694(3)
_cell_length_c                   19.5561(3)
_cell_measurement_reflns_used    27775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4310
_cell_measurement_theta_min      1.6870
_cell_volume                     5811.23(15)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.525
_diffrn_reflns_theta_min         1.476
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         26131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1117P)²+0.8772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17111
_reflns_number_total             26131
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6nj00288a2.cif
_cod_data_source_block           1222
_cod_depositor_comments
'Adding full bibliography for 7064374--7064376.cif.'
_cod_original_formula_sum        'C2.90 H1.97 Cu0.05 N0.27 O0.52'
_cod_database_code               7064375
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_cell_oxdiff_measurement_reflns_used 27775
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C010(H010), C017(H017), C018(H018), C019(H019), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01I(H01I), C01M(H01M), C01P(H01P), C01T(H01T),
 C01U(H01U), C01X(H01X), C023(H023), C024(H024), C027(H027), C029(H029),
 C02B(H02B), C02D(H02D), C02F(H02F), C02G(H02G), C02I(H02I), C02J(H02J),
 C02M(H02M), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V),
 C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C032(H032),
 C033(H033), C035(H035), C037(H037), C039(H039), C03A(H03A), C03B(H03B),
 C03E(H03E), C03F(H03F), C03J(H03J), C03O(H03O), C03P(H03P), C03Q(H03Q),
 C03R(H03R), C03Y(H03Y), C03Z(H03Z)
2.b Tetrahedral OH refined with riding coordinates:
 O003(H003), O00H(H00H), O00J(H00J)
2.c Idealised Me refined as rotating group:
 C03T(H03H,H03I,H03K), C03X(H03C,H03D,H03G), C040(H04G,H04H,H04I), C041(H04D,
 H04E,H04F), C043(H04J,H04K,H04L), C046(H04A,H04B,H04C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.54492(2) 1.07154(2) 0.88260(2) 0.02277(9) Uani 1 1 d . . . . .
Cu02 Cu 0.53825(2) 0.06311(2) 0.39187(2) 0.02240(9) Uani 1 1 d . . . . .
O003 O 0.07776(10) -0.37657(11) 0.36949(11) 0.0375(5) Uani 1 1 d . . . . .
H003 H 0.048705 -0.418199 0.370515 0.056 Uiso 1 1 calc R U . . .
O004 O 0.94292(11) 0.55800(11) 0.47104(11) 0.0355(5) Uani 1 1 d . . . . .
N005 N 0.43939(11) 0.03609(12) 0.44320(11) 0.0232(5) Uani 1 1 d . . . . .
O006 O 0.16946(11) -0.44491(11) 0.34481(12) 0.0426(5) Uani 1 1 d . . . . .
N007 N 0.64173(12) 0.08860(12) 0.34652(11) 0.0248(5) Uani 1 1 d . . . . .
O008 O 0.90478(12) 0.85892(12) 0.53802(12) 0.0431(5) Uani 1 1 d . . . . .
N009 N 0.64847(12) 1.10021(12) 0.83796(11) 0.0236(5) Uani 1 1 d . . . . .
N00A N 0.44752(12) 1.04151(12) 0.93370(11) 0.0249(5) Uani 1 1 d . . . . .
O00B O 0.85647(12) 0.75066(12) 0.56968(12) 0.0421(5) Uani 1 1 d . . . . .
O00C O 0.18056(12) 0.56186(11) 0.85087(11) 0.0407(5) Uani 1 1 d . . . . .
O00D O 0.08904(11) 0.63109(11) 0.87019(12) 0.0420(5) Uani 1 1 d . . . . .
N00E N 0.52681(12) 0.96369(12) 0.82265(11) 0.0229(4) Uani 1 1 d . . . . .
N00F N 0.55717(12) 1.18140(12) 0.93575(11) 0.0248(5) Uani 1 1 d . . . . .
N00G N 0.51705(12) -0.04510(12) 0.33331(11) 0.0237(5) Uani 1 1 d . . . . .
O00H O 0.97597(12) 0.50442(12) 0.36404(12) 0.0465(6) Uani 1 1 d . . . . .
H00H H 0.977063 0.460175 0.343608 0.070 Uiso 1 1 calc R U . . .
N00I N 0.55365(11) 0.17318(12) 0.44477(11) 0.0230(4) Uani 1 1 d . . . . .
O00J O 0.98209(13) 1.51717(12) 0.86794(13) 0.0548(7) Uani 1 1 d . . . . .
H00J H 0.983504 1.472938 0.847792 0.082 Uiso 1 1 calc R U . . .
O00M O 0.94817(14) 1.56996(13) 0.97342(13) 0.0614(7) Uani 1 1 d . . . . .
O00O O 0.88051(14) -0.17778(16) 0.04868(13) 0.0617(7) Uani 1 1 d . . . . .
C00P C 0.22200(16) 0.69547(15) 0.85886(14) 0.0282(6) Uani 1 1 d . . . . .
C00Q C 0.41188(14) 0.08402(15) 0.49857(14) 0.0245(5) Uani 1 1 d . . . . .
C00R C 0.20986(14) -0.31034(14) 0.35982(13) 0.0239(5) Uani 1 1 d . . . . .
C00S C 0.70150(14) 1.17148(14) 0.85358(13) 0.0230(5) Uani 1 1 d . . . . .
C00T C 0.43712(14) 0.16375(15) 0.51805(14) 0.0243(5) Uani 1 1 d . . . . .
C00U C 0.68555(14) 1.05163(14) 0.79258(14) 0.0244(5) Uani 1 1 d . . . . .
C00V C 0.44048(14) 1.16786(15) 1.00842(14) 0.0263(6) Uani 1 1 d . . . . .
C00W C 0.41782(14) 1.08832(15) 0.98868(14) 0.0271(6) Uani 1 1 d . . . . .
C00X C 0.50090(14) 0.20471(15) 0.48871(14) 0.0264(6) Uani 1 1 d . . . . .
C00Y C 0.50409(15) 1.21090(15) 0.98091(14) 0.0277(6) Uani 1 1 d . . . . .
C00Z C 0.56269(14) -0.07516(14) 0.28038(14) 0.0245(5) Uani 1 1 d . . . . .
C010 C 0.77568(14) 1.16570(15) 0.82039(14) 0.0266(6) Uani 1 1 d . . . . .
H010 H 0.821688 1.205341 0.824200 0.032 Uiso 1 1 calc R U . . .
C011 C 0.64116(14) -0.03873(15) 0.26930(14) 0.0255(6) Uani 1 1 d . . . . .
C012 C 0.69653(14) 0.15925(15) 0.36098(14) 0.0254(6) Uani 1 1 d . . . . .
C013 C 0.80250(15) 0.85842(15) 0.61952(14) 0.0280(6) Uani 1 1 d . . . . .
C014 C 0.67814(14) 0.03717(15) 0.30293(14) 0.0260(6) Uani 1 1 d . . . . .
C015 C 0.32673(14) -0.17346(14) 0.37388(14) 0.0249(5) Uani 1 1 d . . . . .
C016 C 0.45936(14) 0.90467(14) 0.81944(14) 0.0241(5) Uani 1 1 d . . . . .
C017 C 0.76571(15) 1.09179(15) 0.78269(14) 0.0263(6) Uani 1 1 d . . . . .
H017 H 0.803503 1.070839 0.755498 0.032 Uiso 1 1 calc R U . . .
C018 C 0.18738(14) -0.24464(15) 0.35473(14) 0.0260(6) Uani 1 1 d . . . . .
H018 H 0.133148 -0.246269 0.347048 0.031 Uiso 1 1 calc R U . . .
C019 C 0.53109(14) 0.86002(14) 0.72875(14) 0.0255(6) Uani 1 1 d . . . . .
H019 H 0.549103 0.829660 0.689352 0.031 Uiso 1 1 calc R U . . .
C01A C 0.65031(14) 0.97478(14) 0.75776(14) 0.0237(5) Uani 1 1 d . . . . .
C01B C 0.34889(14) 0.03912(15) 0.52981(14) 0.0270(6) Uani 1 1 d . . . . .
H01B H 0.322082 0.057727 0.569296 0.032 Uiso 1 1 calc R U . . .
C01C C 0.57240(14) 0.93589(14) 0.76910(14) 0.0242(5) Uani 1 1 d . . . . .
C01D C 0.72884(14) 0.95684(14) 0.64868(14) 0.0247(5) Uani 1 1 d . . . . .
H01D H 0.713027 0.997608 0.638129 0.030 Uiso 1 1 calc R U . . .
C01E C 0.34792(15) -0.23910(15) 0.37901(14) 0.0277(6) Uani 1 1 d . . . . .
H01E H 0.401964 -0.237330 0.387889 0.033 Uiso 1 1 calc R U . . .
C01F C 0.24530(14) -0.17663(14) 0.36104(14) 0.0261(6) Uani 1 1 d . . . . .
H01F H 0.229937 -0.133064 0.356723 0.031 Uiso 1 1 calc R U . . .
C01G C 0.14830(15) -0.38397(14) 0.35646(14) 0.0267(6) Uani 1 1 d . . . . .
C01H C 0.68579(15) 1.23951(14) 0.89287(14) 0.0257(6) Uani 1 1 d . . . . .
C01I C 0.44875(15) -0.16751(15) 0.27060(14) 0.0274(6) Uani 1 1 d . . . . .
H01I H 0.407776 -0.212233 0.255648 0.033 Uiso 1 1 calc R U . . .
O01J O 0.81064(17) -0.28742(17) 0.06521(14) 0.0711(8) Uani 1 1 d . . . . .
C01K C 0.39977(14) 0.96767(14) 0.92519(14) 0.0255(6) Uani 1 1 d . . . . .
C01L C 0.70005(14) 0.93178(14) 0.70723(14) 0.0259(6) Uani 1 1 d . . . . .
C01M C 0.19944(15) 0.75966(15) 0.84911(14) 0.0284(6) Uani 1 1 d . . . . .
H01M H 0.145147 0.757517 0.841000 0.034 Uiso 1 1 calc R U . . .
O01N O 0.20554(17) 1.35175(18) 1.20379(15) 0.0748(9) Uani 1 1 d . . . . .
C01O C 0.40202(14) 0.90431(14) 0.86976(14) 0.0246(5) Uani 1 1 d . . . . .
C01P C 0.78096(14) 0.92120(14) 0.60611(14) 0.0266(6) Uani 1 1 d . . . . .
H01P H 0.801620 0.939543 0.568263 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.44881(14) -0.10271(14) 0.33017(14) 0.0241(5) Uani 1 1 d . . . . .
C01R C 0.39091(13) -0.03654(14) 0.43564(14) 0.0230(5) Uani 1 1 d . . . . .
C01S C 0.15943(16) 0.62262(15) 0.85887(15) 0.0313(6) Uani 1 1 d . . . . .
C01T C 0.77035(15) 0.15014(16) 0.32871(14) 0.0304(6) Uani 1 1 d . . . . .
H01T H 0.817075 0.188761 0.331568 0.036 Uiso 1 1 calc R U . . .
C01U C 0.46078(15) 0.84114(15) 0.75913(14) 0.0267(6) Uani 1 1 d . . . . .
H01U H 0.420863 0.795659 0.743902 0.032 Uiso 1 1 calc R U . . .
C01V C 0.39512(15) 1.21155(15) 1.06344(14) 0.0277(6) Uani 1 1 d . . . . .
C01W C 0.68763(14) -0.08488(15) 0.21810(14) 0.0267(6) Uani 1 1 d . . . . .
C01X C 0.84061(14) 0.41347(15) 0.47157(15) 0.0288(6) Uani 1 1 d . . . . .
H01X H 0.862830 0.444984 0.515773 0.035 Uiso 1 1 calc R U . . .
C01Y C 0.68151(14) 0.22851(15) 0.39875(14) 0.0256(6) Uani 1 1 d . . . . .
C01Z C 0.39150(15) 0.20900(15) 0.57132(15) 0.0290(6) Uani 1 1 d . . . . .
C020 C 0.86778(15) 0.43260(15) 0.41088(15) 0.0288(6) Uani 1 1 d . . . . .
O021 O 0.29473(19) 1.35281(17) 1.28634(14) 0.0765(8) Uani 1 1 d . . . . .
C022 C 0.74854(14) 1.31281(14) 0.89889(14) 0.0256(6) Uani 1 1 d . . . . .
C023 C 0.75943(14) 0.07540(16) 0.29358(15) 0.0291(6) Uani 1 1 d . . . . .
H023 H 0.797278 0.052783 0.268091 0.035 Uiso 1 1 calc R U . . .
C024 C 0.71462(15) -0.06378(17) 0.15768(15) 0.0315(6) Uani 1 1 d . . . . .
H024 H 0.702679 -0.021039 0.147717 0.038 Uiso 1 1 calc R U . . .
C025 C 0.87136(15) 1.44604(15) 0.91161(16) 0.0320(6) Uani 1 1 d . . . . .
C026 C 0.39097(14) -0.10071(14) 0.38055(14) 0.0229(5) Uani 1 1 d . . . . .
C027 C 0.29078(15) -0.30745(15) 0.37128(14) 0.0280(6) Uani 1 1 d . . . . .
H027 H 0.306540 -0.351427 0.373747 0.034 Uiso 1 1 calc R U . . .
C028 C 0.93337(15) 0.50428(15) 0.41758(16) 0.0302(6) Uani 1 1 d . . . . .
C029 C 0.51955(14) -0.15091(15) 0.24060(14) 0.0276(6) Uani 1 1 d . . . . .
H029 H 0.537042 -0.182443 0.201684 0.033 Uiso 1 1 calc R U . . .
C02A C 0.61209(14) 0.23478(14) 0.43468(14) 0.0268(6) Uani 1 1 d . . . . .
C02B C 0.77191(16) 0.83205(16) 0.67658(15) 0.0316(6) Uani 1 1 d . . . . .
H02B H 0.785214 0.789409 0.685526 0.038 Uiso 1 1 calc R U . . .
C02C C 0.61606(14) 1.24353(14) 0.92900(14) 0.0256(6) Uani 1 1 d . . . . .
C02D C 0.35368(15) 1.04192(16) 1.01792(15) 0.0330(6) Uani 1 1 d . . . . .
H02D H 0.324905 1.059569 1.056330 0.040 Uiso 1 1 calc R U . . .
C02E C 0.85942(16) 0.82063(17) 0.57203(16) 0.0335(6) Uani 1 1 d . . . . .
C02F C 0.78095(14) 0.34816(15) 0.46718(15) 0.0287(6) Uani 1 1 d . . . . .
H02F H 0.764168 0.335365 0.508608 0.034 Uiso 1 1 calc R U . . .
C02G C 0.59299(15) 0.30527(15) 0.47063(15) 0.0306(6) Uani 1 1 d . . . . .
H02G H 0.622141 0.354448 0.471055 0.037 Uiso 1 1 calc R U . . .
C02H C 0.33901(15) 0.83123(15) 0.86417(14) 0.0266(6) Uani 1 1 d . . . . .
C02I C 0.52839(15) 1.29381(15) 1.00075(15) 0.0311(6) Uani 1 1 d . . . . .
H02I H 0.502286 1.327271 1.030262 0.037 Uiso 1 1 calc R U . . .
C02J C 0.72168(16) 0.86898(15) 0.72020(15) 0.0296(6) Uani 1 1 d . . . . .
H02J H 0.702202 0.851364 0.758753 0.036 Uiso 1 1 calc R U . . .
C02K C 0.74508(14) 0.30076(15) 0.40208(14) 0.0270(6) Uani 1 1 d . . . . .
N02L N 0.96574(15) 1.06666(18) 1.22815(16) 0.0525(7) Uani 1 1 d . . . . .
C02M C 0.52468(15) 0.28741(15) 0.50398(16) 0.0315(6) Uani 1 1 d . . . . .
H02M H 0.498157 0.321898 0.531488 0.038 Uiso 1 1 calc R U . . .
C02N C 0.86321(17) 0.95678(18) 0.92282(16) 0.0374(7) Uani 1 1 d . . . . .
C02O C 0.31380(18) 1.29512(16) 1.16660(16) 0.0367(7) Uani 1 1 d . . . . .
C02P C 0.70494(15) -0.14960(16) 0.23116(15) 0.0316(6) Uani 1 1 d . . . . .
H02P H 0.687265 -0.164338 0.271538 0.038 Uiso 1 1 calc R U . . .
O02Q O 0.19137(17) 0.32952(18) 0.71553(17) 0.0872(10) Uani 1 1 d . . . . .
O02R O 0.30393(18) 0.39185(18) 0.77762(16) 0.0801(9) Uani 1 1 d . . . . .
C02S C 0.36051(16) 0.76614(16) 0.87315(15) 0.0320(6) Uani 1 1 d . . . . .
H02S H 0.414700 0.767850 0.881209 0.038 Uiso 1 1 calc R U . . .
C02T C 0.84568(16) 1.42338(16) 0.97145(16) 0.0350(7) Uani 1 1 d . . . . .
H02T H 0.868863 1.452745 1.016063 0.042 Uiso 1 1 calc R U . . .
C02U C 0.30276(16) 0.69899(16) 0.87031(15) 0.0326(6) Uani 1 1 d . . . . .
H02U H 0.318444 0.656127 0.876140 0.039 Uiso 1 1 calc R U . . .
C02V C 0.34324(15) 0.96884(16) 0.97960(14) 0.0305(6) Uani 1 1 d . . . . .
H02V H 0.306157 0.926479 0.986836 0.037 Uiso 1 1 calc R U . . .
C02W C 0.59653(15) 1.31322(15) 0.96799(15) 0.0322(6) Uani 1 1 d . . . . .
H02W H 0.625639 1.362944 0.970281 0.039 Uiso 1 1 calc R U . . .
C02X C 0.78548(15) 1.35701(15) 0.96499(15) 0.0320(6) Uani 1 1 d . . . . .
H02X H 0.769410 1.341648 1.005448 0.038 Uiso 1 1 calc R U . . .
C02Y C 0.33590(14) -0.03440(15) 0.49162(14) 0.0270(6) Uani 1 1 d . . . . .
H02Y H 0.298534 -0.076132 0.499660 0.032 Uiso 1 1 calc R U . . .
C02Z C 0.25734(15) 0.82694(15) 0.85138(14) 0.0289(6) Uani 1 1 d . . . . .
H02Z H 0.241600 0.869300 0.844335 0.035 Uiso 1 1 calc R U . . .
C030 C 0.77444(16) 1.33647(16) 0.83928(15) 0.0330(6) Uani 1 1 d . . . . .
H030 H 0.750514 1.308025 0.794642 0.040 Uiso 1 1 calc R U . . .
C031 C 0.77630(17) -0.17065(18) 0.12536(16) 0.0373(7) Uani 1 1 d . . . . .
C032 C 0.75917(16) -0.10596(18) 0.11221(16) 0.0363(7) Uani 1 1 d . . . . .
H032 H 0.777862 -0.090748 0.072306 0.044 Uiso 1 1 calc R U . . .
C033 C 0.83578(17) 1.40228(16) 0.84585(16) 0.0357(7) Uani 1 1 d . . . . .
H033 H 0.853141 1.417080 0.805423 0.043 Uiso 1 1 calc R U . . .
C035 C 0.77158(16) 0.32074(16) 0.34080(15) 0.0350(7) Uani 1 1 d . . . . .
H035 H 0.747898 0.290360 0.296657 0.042 Uiso 1 1 calc R U . . .
C036 C 0.93890(17) 1.51704(16) 0.92002(17) 0.0381(7) Uani 1 1 d . . . . .
C037 C 0.74835(17) -0.19259(17) 0.18462(16) 0.0384(7) Uani 1 1 d . . . . .
H037 H 0.758624 -0.236478 0.193489 0.046 Uiso 1 1 calc R U . . .
C038 C 0.30711(18) 0.29671(17) 0.66862(19) 0.0422(8) Uani 1 1 d . . . . .
C039 C 0.41108(17) 1.21946(19) 1.13473(16) 0.0392(7) Uani 1 1 d . . . . .
H039 H 0.448306 1.195634 1.148525 0.047 Uiso 1 1 calc R U . . .
C03A C 0.37236(18) 1.26235(18) 1.18568(16) 0.0411(7) Uani 1 1 d . . . . .
H03A H 0.385885 1.269278 1.233461 0.049 Uiso 1 1 calc R U . . .
C03B C 0.83332(17) 0.38594(17) 0.34530(16) 0.0382(7) Uani 1 1 d . . . . .
H03B H 0.851622 0.398335 0.304085 0.046 Uiso 1 1 calc R U . . .
N03C N 0.96305(17) 0.89607(18) 0.35949(18) 0.0591(8) Uani 1 1 d . . . . .
O03D O 0.9205(2) 1.05491(18) 1.01815(18) 0.0972(11) Uani 1 1 d . . . . .
C03E C 0.33967(17) 1.24789(18) 1.04482(17) 0.0402(7) Uani 1 1 d . . . . .
H03E H 0.329909 1.245049 0.997253 0.048 Uiso 1 1 calc R U . . .
C03F C 0.29828(19) 1.28849(19) 1.09554(18) 0.0452(8) Uani 1 1 d . . . . .
H03F H 0.260064 1.311270 1.081736 0.054 Uiso 1 1 calc R U . . .
C03G C 0.2605(2) 0.34274(18) 0.7268(2) 0.0544(10) Uani 1 1 d . . . . .
C03H C 0.2670(2) 1.33640(19) 1.2238(2) 0.0496(9) Uani 1 1 d . . . . .
O03I O 1.0283(2) 0.8186(2) 0.28082(19) 0.0942(10) Uani 1 1 d . . . . .
C03J C 0.27050(18) 0.2487(2) 0.6083(2) 0.0510(9) Uani 1 1 d . . . . .
H03J H 0.215866 0.243988 0.598698 0.061 Uiso 1 1 calc R U . . .
C03K C 0.8259(2) -0.2161(2) 0.07598(18) 0.0516(9) Uani 1 1 d . . . . .
O03N O 0.9579(2) 1.1860(2) 1.2260(2) 0.1013(12) Uani 1 1 d . . . . .
C03O C 0.31134(17) 0.20558(19) 0.55909(19) 0.0486(9) Uani 1 1 d . . . . .
H03O H 0.283828 0.173637 0.516939 0.058 Uiso 1 1 calc R U . . .
C03P C 0.42832(19) 0.2568(2) 0.63706(17) 0.0470(8) Uani 1 1 d . . . . .
H03P H 0.481902 0.259367 0.648761 0.056 Uiso 1 1 calc R U . . .
C03Q C 0.9005(2) 0.9867(2) 0.9879(2) 0.0658(11) Uani 1 1 d . . . . .
H03Q H 0.911899 0.952694 1.011850 0.079 Uiso 1 1 calc R U . . .
C03R C 0.3869(2) 0.2999(2) 0.68435(18) 0.0506(8) Uani 1 1 d . . . . .
H03R H 0.412776 0.331497 0.727292 0.061 Uiso 1 1 calc R U . . .
C03T C 0.8409(2) 0.8762(2) 0.8916(2) 0.0646(10) Uani 1 1 d . . . . .
H03H H 0.870453 0.863767 0.850336 0.097 Uiso 1 1 calc R U . . .
H03I H 0.784108 0.860286 0.878192 0.097 Uiso 1 1 calc R U . . .
H03K H 0.853169 0.850131 0.925235 0.097 Uiso 1 1 calc R U . . .
C03X C 0.9920(2) 1.0911(3) 1.3031(2) 0.0761(12) Uani 1 1 d . . . . .
H03C H 1.008792 1.146203 1.318329 0.114 Uiso 1 1 calc R U . . .
H03D H 1.036326 1.069853 1.310717 0.114 Uiso 1 1 calc R U . . .
H03G H 0.948078 1.073423 1.329941 0.114 Uiso 1 1 calc R U . . .
C03Y C 0.9673(3) 0.8401(3) 0.3003(3) 0.0754(12) Uani 1 1 d . . . . .
H03Y H 0.919762 0.815785 0.271899 0.090 Uiso 1 1 calc R U . . .
C03Z C 0.9509(3) 1.1165(3) 1.1959(3) 0.0861(16) Uani 1 1 d . . . . .
H03Z H 0.934154 1.098911 1.147896 0.103 Uiso 1 1 calc R U . . .
C040 C 1.0339(2) 0.9362(2) 0.4070(2) 0.0741(12) Uani 1 1 d . . . . .
H04G H 1.026488 0.924553 0.451926 0.111 Uiso 1 1 calc R U . . .
H04H H 1.042181 0.990551 0.413626 0.111 Uiso 1 1 calc R U . . .
H04I H 1.080212 0.920037 0.386913 0.111 Uiso 1 1 calc R U . . .
C041 C 0.8414(2) 1.0067(2) 0.8845(2) 0.0749(12) Uani 1 1 d . . . . .
H04D H 0.783961 1.000618 0.883393 0.112 Uiso 1 1 calc R U . . .
H04E H 0.857741 0.993624 0.836925 0.112 Uiso 1 1 calc R U . . .
H04F H 0.867866 1.059113 0.907815 0.112 Uiso 1 1 calc R U . . .
C043 C 0.8891(2) 0.9140(3) 0.3806(2) 0.0741(12) Uani 1 1 d . . . . .
H04J H 0.846885 0.884842 0.344693 0.111 Uiso 1 1 calc R U . . .
H04K H 0.893925 0.967903 0.386754 0.111 Uiso 1 1 calc R U . . .
H04L H 0.876487 0.901452 0.424509 0.111 Uiso 1 1 calc R U . . .
C046 C 0.9507(2) 0.9845(2) 1.1950(2) 0.0765(12) Uani 1 1 d . . . . .
H04A H 0.997854 0.967128 1.202499 0.115 Uiso 1 1 calc R U . . .
H04B H 0.938263 0.974595 1.144964 0.115 Uiso 1 1 calc R U . . .
H04C H 0.905969 0.957716 1.215544 0.115 Uiso 1 1 calc R U . . .
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'
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'
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
N00A Cu01 N009 175.00(9) . . ?
N00A Cu01 N00E 90.30(8) . . ?
N00A Cu01 N00F 89.92(8) . . ?
N00E Cu01 N009 90.05(8) . . ?
N00E Cu01 N00F 174.76(9) . . ?
N00F Cu01 N009 90.19(8) . . ?
N007 Cu02 N005 175.61(9) . . ?
N00G Cu02 N005 90.03(8) . . ?
N00G Cu02 N007 90.23(8) . . ?
N00G Cu02 N00I 175.29(8) . . ?
N00I Cu02 N005 89.72(8) . . ?
N00I Cu02 N007 90.38(8) . . ?
C01G O003 H003 109.5 . . ?
C00Q N005 Cu02 126.99(16) . . ?
C00Q N005 C01R 106.3(2) . . ?
C01R N005 Cu02 126.29(17) . . ?
C012 N007 Cu02 126.70(17) . . ?
C014 N007 Cu02 126.38(16) . . ?
C014 N007 C012 106.3(2) . . ?
C00S N009 Cu01 126.57(17) . . ?
C00U N009 Cu01 126.96(16) . . ?
C00U N009 C00S 106.0(2) . . ?
C00W N00A Cu01 127.02(16) . . ?
C00W N00A C01K 106.1(2) . . ?
C01K N00A Cu01 126.65(17) . . ?
C016 N00E Cu01 126.43(17) . . ?
C01C N00E Cu01 127.14(16) . . ?
C01C N00E C016 105.8(2) . . ?
C00Y N00F Cu01 126.73(17) . . ?
C00Y N00F C02C 106.2(2) . . ?
C02C N00F Cu01 126.72(17) . . ?
C00Z N00G Cu02 126.85(16) . . ?
C01Q N00G Cu02 127.12(17) . . ?
C01Q N00G C00Z 105.5(2) . . ?
C028 O00H H00H 109.5 . . ?
C00X N00I Cu02 126.72(16) . . ?
C00X N00I C02A 106.0(2) . . ?
C02A N00I Cu02 126.40(17) . . ?
C036 O00J H00J 109.5 . . ?
C01M C00P C01S 121.2(2) . . ?
C02U C00P C01M 119.3(2) . . ?
C02U C00P C01S 119.5(3) . . ?
N005 C00Q C00T 125.1(2) . . ?
N005 C00Q C01B 109.4(2) . . ?
C00T C00Q C01B 125.4(2) . . ?
C018 C00R C01G 121.7(2) . . ?
C027 C00R C018 119.5(2) . . ?
C027 C00R C01G 118.8(2) . . ?
N009 C00S C010 109.7(2) . . ?
N009 C00S C01H 125.8(2) . . ?
C01H C00S C010 124.5(2) . . ?
C00Q C00T C00X 123.5(2) . . ?
C00Q C00T C01Z 118.9(2) . . ?
C00X C00T C01Z 117.6(2) . . ?
N009 C00U C017 110.2(2) . . ?
N009 C00U C01A 125.5(2) . . ?
C01A C00U C017 124.2(2) . . ?
C00W C00V C00Y 123.8(2) . . ?
C00W C00V C01V 119.2(2) . . ?
C00Y C00V C01V 117.0(2) . . ?
N00A C00W C00V 125.3(2) . . ?
N00A C00W C02D 109.4(2) . . ?
C00V C00W C02D 125.1(2) . . ?
N00I C00X C00T 125.4(2) . . ?
N00I C00X C02M 109.8(2) . . ?
C00T C00X C02M 124.7(2) . . ?
N00F C00Y C00V 125.3(2) . . ?
N00F C00Y C02I 109.9(2) . . ?
C00V C00Y C02I 124.5(2) . . ?
N00G C00Z C011 124.8(2) . . ?
N00G C00Z C029 110.3(2) . . ?
C011 C00Z C029 124.9(2) . . ?
C00S C010 H010 126.5 . . ?
C017 C010 C00S 106.9(2) . . ?
C017 C010 H010 126.5 . . ?
C00Z C011 C01W 117.8(2) . . ?
C014 C011 C00Z 123.7(2) . . ?
C014 C011 C01W 118.4(2) . . ?
N007 C012 C01T 109.3(2) . . ?
N007 C012 C01Y 125.2(2) . . ?
C01Y C012 C01T 125.5(2) . . ?
C01P C013 C02B 119.2(2) . . ?
C01P C013 C02E 119.3(2) . . ?
C02B C013 C02E 121.5(2) . . ?
N007 C014 C011 125.5(2) . . ?
N007 C014 C023 109.7(2) . . ?
C011 C014 C023 124.7(2) . . ?
C01E C015 C01F 118.8(2) . . ?
C01E C015 C026 119.9(2) . . ?
C01F C015 C026 121.3(2) . . ?
N00E C016 C01O 125.1(2) . . ?
N00E C016 C01U 109.6(2) . . ?
C01O C016 C01U 125.1(2) . . ?
C00U C017 H017 126.5 . . ?
C010 C017 C00U 106.9(2) . . ?
C010 C017 H017 126.5 . . ?
C00R C018 H018 119.8 . . ?
C01F C018 C00R 120.4(2) . . ?
C01F C018 H018 119.8 . . ?
C01C C019 H019 126.6 . . ?
C01U C019 H019 126.6 . . ?
C01U C019 C01C 106.8(2) . . ?
C00U C01A C01C 123.5(2) . . ?
C00U C01A C01L 117.4(2) . . ?
C01C C01A C01L 119.0(2) . . ?
C00Q C01B H01B 126.2 . . ?
C02Y C01B C00Q 107.6(2) . . ?
C02Y C01B H01B 126.2 . . ?
N00E C01C C019 110.4(2) . . ?
N00E C01C C01A 124.7(2) . . ?
C01A C01C C019 124.8(2) . . ?
C01L C01D H01D 119.9 . . ?
C01P C01D H01D 119.9 . . ?
C01P C01D C01L 120.2(2) . . ?
C015 C01E H01E 119.2 . . ?
C015 C01E C027 121.5(2) . . ?
C027 C01E H01E 119.2 . . ?
C015 C01F H01F 120.0 . . ?
C018 C01F C015 120.1(2) . . ?
C018 C01F H01F 120.0 . . ?
O003 C01G C00R 115.0(2) . . ?
O006 C01G O003 125.2(2) . . ?
O006 C01G C00R 119.7(2) . . ?
C00S C01H C022 118.1(2) . . ?
C00S C01H C02C 123.8(2) . . ?
C02C C01H C022 118.1(2) . . ?
C01Q C01I H01I 126.5 . . ?
C029 C01I H01I 126.5 . . ?
C029 C01I C01Q 107.0(2) . . ?
N00A C01K C02V 109.2(2) . . ?
C01O C01K N00A 125.2(2) . . ?
C01O C01K C02V 125.5(2) . . ?
C01D C01L C01A 120.6(2) . . ?
C02J C01L C01A 120.4(2) . . ?
C02J C01L C01D 118.9(2) . . ?
C00P C01M H01M 119.7 . . ?
C02Z C01M C00P 120.6(2) . . ?
C02Z C01M H01M 119.7 . . ?
C016 C01O C02H 118.4(2) . . ?
C01K C01O C016 123.8(2) . . ?
C01K C01O C02H 117.8(2) . . ?
C013 C01P H01P 119.7 . . ?
C01D C01P C013 120.5(2) . . ?
C01D C01P H01P 119.7 . . ?
N00G C01Q C01I 110.2(2) . . ?
N00G C01Q C026 124.6(2) . . ?
C026 C01Q C01I 125.0(2) . . ?
N005 C01R C026 125.5(2) . . ?
N005 C01R C02Y 109.4(2) . . ?
C026 C01R C02Y 125.0(2) . . ?
O00C C01S O00D 125.6(2) . . ?
O00C C01S C00P 119.3(2) . . ?
O00D C01S C00P 115.0(2) . . ?
C012 C01T H01T 126.3 . . ?
C023 C01T C012 107.5(2) . . ?
C023 C01T H01T 126.3 . . ?
C016 C01U H01U 126.4 . . ?
C019 C01U C016 107.2(2) . . ?
C019 C01U H01U 126.4 . . ?
C039 C01V C00V 120.4(3) . . ?
C03E C01V C00V 121.4(3) . . ?
C03E C01V C039 118.1(3) . . ?
C024 C01W C011 121.3(2) . . ?
C02P C01W C011 119.9(2) . . ?
C02P C01W C024 118.8(2) . . ?
C020 C01X H01X 119.8 . . ?
C02F C01X H01X 119.8 . . ?
C02F C01X C020 120.4(3) . . ?
C012 C01Y C02A 124.1(2) . . ?
C012 C01Y C02K 117.6(2) . . ?
C02A C01Y C02K 118.3(2) . . ?
C03O C01Z C00T 122.1(3) . . ?
C03O C01Z C03P 116.0(3) . . ?
C03P C01Z C00T 121.9(2) . . ?
C01X C020 C028 119.0(2) . . ?
C01X C020 C03B 119.4(2) . . ?
C03B C020 C028 121.6(2) . . ?
C02X C022 C01H 120.2(2) . . ?
C030 C022 C01H 121.5(2) . . ?
C030 C022 C02X 118.2(2) . . ?
C014 C023 H023 126.4 . . ?
C01T C023 C014 107.1(2) . . ?
C01T C023 H023 126.4 . . ?
C01W C024 H024 119.9 . . ?
C032 C024 C01W 120.3(3) . . ?
C032 C024 H024 119.9 . . ?
C02T C025 C036 118.9(3) . . ?
C033 C025 C02T 119.3(2) . . ?
C033 C025 C036 121.8(3) . . ?
C01Q C026 C015 116.9(2) . . ?
C01R C026 C015 119.4(2) . . ?
C01R C026 C01Q 123.7(2) . . ?
C00R C027 H027 120.1 . . ?
C01E C027 C00R 119.8(2) . . ?
C01E C027 H027 120.1 . . ?
O004 C028 O00H 124.1(2) . . ?
O004 C028 C020 120.6(2) . . ?
O00H C028 C020 115.3(2) . . ?
C00Z C029 H029 126.5 . . ?
C01I C029 C00Z 106.9(2) . . ?
C01I C029 H029 126.5 . . ?
N00I C02A C01Y 124.8(2) . . ?
N00I C02A C02G 109.7(2) . . ?
C01Y C02A C02G 125.3(2) . . ?
C013 C02B H02B 119.9 . . ?
C02J C02B C013 120.2(3) . . ?
C02J C02B H02B 119.9 . . ?
N00F C02C C01H 125.4(2) . . ?
N00F C02C C02W 109.3(2) . . ?
C01H C02C C02W 125.2(2) . . ?
C00W C02D H02D 126.3 . . ?
C02V C02D C00W 107.5(2) . . ?
C02V C02D H02D 126.3 . . ?
O008 C02E O00B 124.7(3) . . ?
O008 C02E C013 118.4(3) . . ?
O00B C02E C013 116.8(2) . . ?
C01X C02F H02F 119.3 . . ?
C01X C02F C02K 121.3(3) . . ?
C02K C02F H02F 119.3 . . ?
C02A C02G H02G 126.2 . . ?
C02M C02G C02A 107.5(2) . . ?
C02M C02G H02G 126.2 . . ?
C02S C02H C01O 120.6(2) . . ?
C02S C02H C02Z 118.3(2) . . ?
C02Z C02H C01O 121.1(2) . . ?
C00Y C02I H02I 126.8 . . ?
C02W C02I C00Y 106.5(2) . . ?
C02W C02I H02I 126.8 . . ?
C01L C02J H02J 119.6 . . ?
C02B C02J C01L 120.9(3) . . ?
C02B C02J H02J 119.6 . . ?
C02F C02K C01Y 120.2(2) . . ?
C02F C02K C035 118.3(2) . . ?
C035 C02K C01Y 121.5(2) . . ?
C03X N02L C046 115.6(3) . . ?
C03Z N02L C03X 120.3(4) . . ?
C03Z N02L C046 123.9(4) . . ?
C00X C02M H02M 126.5 . . ?
C02G C02M C00X 107.0(2) . . ?
C02G C02M H02M 126.5 . . ?
C03Q C02N C03T 121.5(3) . . ?
C03Q C02N C041 119.8(3) . . ?
C03T C02N C041 118.7(3) . . ?
C03A C02O C03F 118.7(3) . . ?
C03A C02O C03H 119.7(3) . . ?
C03F C02O C03H 121.6(3) . . ?
C01W C02P H02P 119.7 . . ?
C01W C02P C037 120.7(3) . . ?
C037 C02P H02P 119.7 . . ?
C02H C02S H02S 119.4 . . ?
C02U C02S C02H 121.3(2) . . ?
C02U C02S H02S 119.4 . . ?
C025 C02T H02T 120.0 . . ?
C025 C02T C02X 120.1(3) . . ?
C02X C02T H02T 120.0 . . ?
C00P C02U C02S 120.2(3) . . ?
C00P C02U H02U 119.9 . . ?
C02S C02U H02U 119.9 . . ?
C01K C02V H02V 126.2 . . ?
C02D C02V C01K 107.7(2) . . ?
C02D C02V H02V 126.2 . . ?
C02C C02W H02W 126.0 . . ?
C02I C02W C02C 107.9(2) . . ?
C02I C02W H02W 126.0 . . ?
C022 C02X H02X 119.4 . . ?
C02T C02X C022 121.1(3) . . ?
C02T C02X H02X 119.4 . . ?
C01B C02Y C01R 107.1(2) . . ?
C01B C02Y H02Y 126.4 . . ?
C01R C02Y H02Y 126.4 . . ?
C01M C02Z C02H 120.3(3) . . ?
C01M C02Z H02Z 119.8 . . ?
C02H C02Z H02Z 119.8 . . ?
C022 C030 H030 119.8 . . ?
C033 C030 C022 120.4(3) . . ?
C033 C030 H030 119.8 . . ?
C032 C031 C03K 120.6(3) . . ?
C037 C031 C032 119.1(3) . . ?
C037 C031 C03K 120.3(3) . . ?
C024 C032 C031 120.8(3) . . ?
C024 C032 H032 119.6 . . ?
C031 C032 H032 119.6 . . ?
C025 C033 C030 120.8(3) . . ?
C025 C033 H033 119.6 . . ?
C030 C033 H033 119.6 . . ?
C02K C035 H035 119.9 . . ?
C03B C035 C02K 120.2(3) . . ?
C03B C035 H035 119.9 . . ?
O00J C036 C025 115.3(3) . . ?
O00M C036 O00J 124.1(3) . . ?
O00M C036 C025 120.6(3) . . ?
C02P C037 H037 119.8 . . ?
C031 C037 C02P 120.3(3) . . ?
C031 C037 H037 119.8 . . ?
C03J C038 C03G 122.5(3) . . ?
C03J C038 C03R 118.6(3) . . ?
C03R C038 C03G 118.5(3) . . ?
C01V C039 H039 119.6 . . ?
C03A C039 C01V 120.7(3) . . ?
C03A C039 H039 119.6 . . ?
C02O C03A H03A 119.6 . . ?
C039 C03A C02O 120.9(3) . . ?
C039 C03A H03A 119.6 . . ?
C020 C03B C035 120.4(3) . . ?
C020 C03B H03B 119.8 . . ?
C035 C03B H03B 119.8 . . ?
C03Y N03C C040 120.7(4) . . ?
C03Y N03C C043 122.2(4) . . ?
C043 N03C C040 117.0(4) . . ?
C01V C03E H03E 119.3 . . ?
C01V C03E C03F 121.4(3) . . ?
C03F C03E H03E 119.3 . . ?
C02O C03F C03E 120.0(3) . . ?
C02O C03F H03F 120.0 . . ?
C03E C03F H03F 120.0 . . ?
O02Q C03G O02R 128.4(4) . . ?
O02Q C03G C038 116.0(3) . . ?
O02R C03G C038 115.5(3) . . ?
O01N C03H O021 125.7(3) . . ?
O01N C03H C02O 117.2(3) . . ?
O021 C03H C02O 117.1(3) . . ?
C038 C03J H03J 119.0 . . ?
C038 C03J C03O 122.0(3) . . ?
C03O C03J H03J 119.0 . . ?
O00O C03K O01J 124.6(3) . . ?
O00O C03K C031 115.7(3) . . ?
O01J C03K C031 119.7(3) . . ?
C01Z C03O C03J 121.4(3) . . ?
C01Z C03O H03O 119.3 . . ?
C03J C03O H03O 119.3 . . ?
C01Z C03P H03P 119.3 . . ?
C03R C03P C01Z 121.4(3) . . ?
C03R C03P H03P 119.3 . . ?
C02N C03Q H03Q 117.5 . . ?
O03D C03Q C02N 125.0(4) . . ?
O03D C03Q H03Q 117.5 . . ?
C038 C03R H03R 119.8 . . ?
C03P C03R C038 120.5(3) . . ?
C03P C03R H03R 119.8 . . ?
C02N C03T H03H 109.5 . . ?
C02N C03T H03I 109.5 . . ?
C02N C03T H03K 109.5 . . ?
H03H C03T H03I 109.5 . . ?
H03H C03T H03K 109.5 . . ?
H03I C03T H03K 109.5 . . ?
N02L C03X H03C 109.5 . . ?
N02L C03X H03D 109.5 . . ?
N02L C03X H03G 109.5 . . ?
H03C C03X H03D 109.5 . . ?
H03C C03X H03G 109.5 . . ?
H03D C03X H03G 109.5 . . ?
N03C C03Y H03Y 117.1 . . ?
O03I C03Y N03C 125.8(4) . . ?
O03I C03Y H03Y 117.1 . . ?
N02L C03Z H03Z 118.1 . . ?
O03N C03Z N02L 123.8(5) . . ?
O03N C03Z H03Z 118.1 . . ?
N03C C040 H04G 109.5 . . ?
N03C C040 H04H 109.5 . . ?
N03C C040 H04I 109.5 . . ?
H04G C040 H04H 109.5 . . ?
H04G C040 H04I 109.5 . . ?
H04H C040 H04I 109.5 . . ?
C02N C041 H04D 109.5 . . ?
C02N C041 H04E 109.5 . . ?
C02N C041 H04F 109.5 . . ?
H04D C041 H04E 109.5 . . ?
H04D C041 H04F 109.5 . . ?
H04E C041 H04F 109.5 . . ?
N03C C043 H04J 109.5 . . ?
N03C C043 H04K 109.5 . . ?
N03C C043 H04L 109.5 . . ?
H04J C043 H04K 109.5 . . ?
H04J C043 H04L 109.5 . . ?
H04K C043 H04L 109.5 . . ?
N02L C046 H04A 109.5 . . ?
N02L C046 H04B 109.5 . . ?
N02L C046 H04C 109.5 . . ?
H04A C046 H04B 109.5 . . ?
H04A C046 H04C 109.5 . . ?
H04B C046 H04C 109.5 . . ?
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
Cu01 N009 1.997(2) . ?
Cu01 N00A 1.987(2) . ?
Cu01 N00E 1.993(2) . ?
Cu01 N00F 1.997(2) . ?
Cu02 N005 1.998(2) . ?
Cu02 N007 1.994(2) . ?
Cu02 N00G 1.986(2) . ?
Cu02 N00I 1.992(2) . ?
O003 H003 0.8200 . ?
O003 C01G 1.264(3) . ?
O004 C028 1.224(3) . ?
N005 C00Q 1.374(3) . ?
N005 C01R 1.378(3) . ?
O006 C01G 1.234(3) . ?
N007 C012 1.381(3) . ?
N007 C014 1.374(3) . ?
O008 C02E 1.241(3) . ?
N009 C00S 1.375(3) . ?
N009 C00U 1.364(3) . ?
N00A C00W 1.377(3) . ?
N00A C01K 1.389(3) . ?
O00B C02E 1.277(3) . ?
O00C C01S 1.236(3) . ?
O00D C01S 1.262(3) . ?
N00E C016 1.380(3) . ?
N00E C01C 1.373(3) . ?
N00F C00Y 1.376(3) . ?
N00F C02C 1.377(3) . ?
N00G C00Z 1.380(3) . ?
N00G C01Q 1.374(3) . ?
O00H H00H 0.8200 . ?
O00H C028 1.278(3) . ?
N00I C00X 1.374(3) . ?
N00I C02A 1.388(3) . ?
O00J H00J 0.8200 . ?
O00J C036 1.261(3) . ?
O00M C036 1.215(3) . ?
O00O C03K 1.245(4) . ?
C00P C01M 1.392(4) . ?
C00P C01S 1.515(3) . ?
C00P C02U 1.380(4) . ?
C00Q C00T 1.389(3) . ?
C00Q C01B 1.441(3) . ?
C00R C018 1.388(4) . ?
C00R C01G 1.503(3) . ?
C00R C027 1.386(3) . ?
C00S C010 1.440(3) . ?
C00S C01H 1.385(4) . ?
C00T C00X 1.392(3) . ?
C00T C01Z 1.503(4) . ?
C00U C017 1.438(3) . ?
C00U C01A 1.398(3) . ?
C00V C00W 1.384(4) . ?
C00V C00Y 1.389(4) . ?
C00V C01V 1.506(4) . ?
C00W C02D 1.445(3) . ?
C00X C02M 1.443(4) . ?
C00Y C02I 1.443(4) . ?
C00Z C011 1.398(3) . ?
C00Z C029 1.439(3) . ?
C010 H010 0.9300 . ?
C010 C017 1.350(4) . ?
C011 C014 1.385(4) . ?
C011 C01W 1.500(4) . ?
C012 C01T 1.439(3) . ?
C012 C01Y 1.389(4) . ?
C013 C01P 1.386(4) . ?
C013 C02B 1.388(4) . ?
C013 C02E 1.514(4) . ?
C014 C023 1.440(3) . ?
C015 C01E 1.377(4) . ?
C015 C01F 1.397(3) . ?
C015 C026 1.503(3) . ?
C016 C01O 1.392(4) . ?
C016 C01U 1.441(4) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01F 1.386(3) . ?
C019 H019 0.9300 . ?
C019 C01C 1.435(3) . ?
C019 C01U 1.355(3) . ?
C01A C01C 1.406(3) . ?
C01A C01L 1.501(3) . ?
C01B H01B 0.9300 . ?
C01B C02Y 1.342(4) . ?
C01D H01D 0.9300 . ?
C01D C01L 1.394(4) . ?
C01D C01P 1.386(3) . ?
C01E H01E 0.9300 . ?
C01E C027 1.380(3) . ?
C01F H01F 0.9300 . ?
C01H C022 1.499(3) . ?
C01H C02C 1.395(3) . ?
C01I H01I 0.9300 . ?
C01I C01Q 1.442(4) . ?
C01I C029 1.352(3) . ?
O01J C03K 1.249(4) . ?
C01K C01O 1.387(4) . ?
C01K C02V 1.440(4) . ?
C01L C02J 1.384(4) . ?
C01M H01M 0.9300 . ?
C01M C02Z 1.390(3) . ?
O01N C03H 1.237(4) . ?
C01O C02H 1.500(3) . ?
C01P H01P 0.9300 . ?
C01Q C026 1.399(3) . ?
C01R C026 1.384(4) . ?
C01R C02Y 1.445(3) . ?
C01T H01T 0.9300 . ?
C01T C023 1.348(4) . ?
C01U H01U 0.9300 . ?
C01V C039 1.382(4) . ?
C01V C03E 1.381(4) . ?
C01W C024 1.386(4) . ?
C01W C02P 1.386(4) . ?
C01X H01X 0.9300 . ?
C01X C020 1.377(4) . ?
C01X C02F 1.372(3) . ?
C01Y C02A 1.394(4) . ?
C01Y C02K 1.502(3) . ?
C01Z C03O 1.373(4) . ?
C01Z C03P 1.406(4) . ?
C020 C028 1.501(3) . ?
C020 C03B 1.386(4) . ?
O021 C03H 1.244(4) . ?
C022 C02X 1.394(4) . ?
C022 C030 1.388(4) . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C032 1.382(4) . ?
C025 C02T 1.383(4) . ?
C025 C033 1.380(4) . ?
C025 C036 1.506(4) . ?
C027 H027 0.9300 . ?
C029 H029 0.9300 . ?
C02A C02G 1.428(4) . ?
C02B H02B 0.9300 . ?
C02B C02J 1.384(4) . ?
C02C C02W 1.436(4) . ?
C02D H02D 0.9300 . ?
C02D C02V 1.339(4) . ?
C02F H02F 0.9300 . ?
C02F C02K 1.390(4) . ?
C02G H02G 0.9300 . ?
C02G C02M 1.354(4) . ?
C02H C02S 1.394(4) . ?
C02H C02Z 1.396(4) . ?
C02I H02I 0.9300 . ?
C02I C02W 1.351(4) . ?
C02J H02J 0.9300 . ?
C02K C035 1.391(4) . ?
N02L C03X 1.453(5) . ?
N02L C03Z 1.314(5) . ?
N02L C046 1.454(5) . ?
C02M H02M 0.9300 . ?
C02N C03Q 1.340(5) . ?
C02N C03T 1.419(5) . ?
C02N C041 1.441(5) . ?
C02O C03A 1.382(4) . ?
C02O C03F 1.382(4) . ?
C02O C03H 1.526(4) . ?
C02P H02P 0.9300 . ?
C02P C037 1.387(4) . ?
O02Q C03G 1.156(4) . ?
O02R C03G 1.256(4) . ?
C02S H02S 0.9300 . ?
C02S C02U 1.385(4) . ?
C02T H02T 0.9300 . ?
C02T C02X 1.384(4) . ?
C02U H02U 0.9300 . ?
C02V H02V 0.9300 . ?
C02W H02W 0.9300 . ?
C02X H02X 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Z H02Z 0.9300 . ?
C030 H030 0.9300 . ?
C030 C033 1.388(4) . ?
C031 C032 1.385(4) . ?
C031 C037 1.377(4) . ?
C031 C03K 1.511(4) . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C035 H035 0.9300 . ?
C035 C03B 1.390(4) . ?
C037 H037 0.9300 . ?
C038 C03G 1.576(5) . ?
C038 C03J 1.329(5) . ?
C038 C03R 1.380(4) . ?
C039 H039 0.9300 . ?
C039 C03A 1.381(4) . ?
C03A H03A 0.9300 . ?
C03B H03B 0.9300 . ?
N03C C03Y 1.356(5) . ?
N03C C040 1.447(5) . ?
N03C C043 1.417(5) . ?
O03D C03Q 1.216(5) . ?
C03E H03E 0.9300 . ?
C03E C03F 1.386(4) . ?
C03F H03F 0.9300 . ?
O03I C03Y 1.230(5) . ?
C03J H03J 0.9300 . ?
C03J C03O 1.387(4) . ?
O03N C03Z 1.250(6) . ?
C03O H03O 0.9300 . ?
C03P H03P 0.9300 . ?
C03P C03R 1.373(4) . ?
C03Q H03Q 0.9300 . ?
C03R H03R 0.9300 . ?
C03T H03H 0.9600 . ?
C03T H03I 0.9600 . ?
C03T H03K 0.9600 . ?
C03X H03C 0.9600 . ?
C03X H03D 0.9600 . ?
C03X H03G 0.9600 . ?
C03Y H03Y 0.9300 . ?
C03Z H03Z 0.9300 . ?
C040 H04G 0.9600 . ?
C040 H04H 0.9600 . ?
C040 H04I 0.9600 . ?
C041 H04D 0.9600 . ?
C041 H04E 0.9600 . ?
C041 H04F 0.9600 . ?
C043 H04J 0.9600 . ?
C043 H04K 0.9600 . ?
C043 H04L 0.9600 . ?
C046 H04A 0.9600 . ?
C046 H04B 0.9600 . ?
C046 H04C 0.9600 . ?
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
Cu01 N009 C00S C010 169.04(17) . . . . ?
Cu01 N009 C00S C01H -13.3(4) . . . . ?
Cu01 N009 C00U C017 -169.09(17) . . . . ?
Cu01 N009 C00U C01A 13.6(4) . . . . ?
Cu01 N00A C00W C00V 14.4(4) . . . . ?
Cu01 N00A C00W C02D -171.22(18) . . . . ?
Cu01 N00A C01K C01O -13.8(4) . . . . ?
Cu01 N00A C01K C02V 170.92(18) . . . . ?
Cu01 N00E C016 C01O -17.5(4) . . . . ?
Cu01 N00E C016 C01U 166.97(17) . . . . ?
Cu01 N00E C01C C019 -167.71(17) . . . . ?
Cu01 N00E C01C C01A 15.3(4) . . . . ?
Cu01 N00F C00Y C00V 13.5(4) . . . . ?
Cu01 N00F C00Y C02I -171.66(18) . . . . ?
Cu01 N00F C02C C01H -11.9(4) . . . . ?
Cu01 N00F C02C C02W 171.00(18) . . . . ?
Cu02 N005 C00Q C00T 15.8(4) . . . . ?
Cu02 N005 C00Q C01B -168.25(17) . . . . ?
Cu02 N005 C01R C026 -15.6(4) . . . . ?
Cu02 N005 C01R C02Y 168.32(17) . . . . ?
Cu02 N007 C012 C01T 167.78(18) . . . . ?
Cu02 N007 C012 C01Y -14.2(4) . . . . ?
Cu02 N007 C014 C011 16.3(4) . . . . ?
Cu02 N007 C014 C023 -167.41(18) . . . . ?
Cu02 N00G C00Z C011 14.9(4) . . . . ?
Cu02 N00G C00Z C029 -168.05(17) . . . . ?
Cu02 N00G C01Q C01I 167.15(17) . . . . ?
Cu02 N00G C01Q C026 -17.2(4) . . . . ?
Cu02 N00I C00X C00T 16.9(4) . . . . ?
Cu02 N00I C00X C02M -166.99(18) . . . . ?
Cu02 N00I C02A C01Y -16.8(4) . . . . ?
Cu02 N00I C02A C02G 167.07(18) . . . . ?
N005 C00Q C00T C00X -7.9(4) . . . . ?
N005 C00Q C00T C01Z 169.4(2) . . . . ?
N005 C00Q C01B C02Y -2.9(3) . . . . ?
N005 C01R C026 C015 -171.4(2) . . . . ?
N005 C01R C026 C01Q 9.6(4) . . . . ?
N005 C01R C02Y C01B 2.9(3) . . . . ?
N007 C012 C01T C023 1.7(3) . . . . ?
N007 C012 C01Y C02A 8.2(4) . . . . ?
N007 C012 C01Y C02K -173.1(2) . . . . ?
N007 C014 C023 C01T -2.8(3) . . . . ?
N009 C00S C010 C017 2.5(3) . . . . ?
N009 C00S C01H C022 -174.6(2) . . . . ?
N009 C00S C01H C02C 7.5(4) . . . . ?
N009 C00U C017 C010 -2.2(3) . . . . ?
N009 C00U C01A C01C -4.4(4) . . . . ?
N009 C00U C01A C01L 177.3(2) . . . . ?
N00A C00W C02D C02V -2.0(3) . . . . ?
N00A C01K C01O C016 7.8(4) . . . . ?
N00A C01K C01O C02H -172.5(2) . . . . ?
N00A C01K C02V C02D 2.9(3) . . . . ?
N00E C016 C01O C01K 8.7(4) . . . . ?
N00E C016 C01O C02H -171.1(2) . . . . ?
N00E C016 C01U C019 3.6(3) . . . . ?
N00F C00Y C02I C02W -0.8(3) . . . . ?
N00F C02C C02W C02I 2.7(3) . . . . ?
N00G C00Z C011 C014 -10.7(4) . . . . ?
N00G C00Z C011 C01W 169.2(2) . . . . ?
N00G C00Z C029 C01I -1.6(3) . . . . ?
N00G C01Q C026 C015 -171.4(2) . . . . ?
N00G C01Q C026 C01R 7.6(4) . . . . ?
N00I C00X C02M C02G -1.6(3) . . . . ?
N00I C02A C02G C02M 1.5(3) . . . . ?
C00P C01M C02Z C02H -0.6(4) . . . . ?
C00Q N005 C01R C026 171.5(2) . . . . ?
C00Q N005 C01R C02Y -4.6(3) . . . . ?
C00Q C00T C00X N00I -9.3(4) . . . . ?
C00Q C00T C00X C02M 175.2(3) . . . . ?
C00Q C00T C01Z C03O -61.1(4) . . . . ?
C00Q C00T C01Z C03P 118.2(3) . . . . ?
C00Q C01B C02Y C01R 0.0(3) . . . . ?
C00R C018 C01F C015 -1.2(4) . . . . ?
C00S N009 C00U C017 3.7(3) . . . . ?
C00S N009 C00U C01A -173.6(2) . . . . ?
C00S C010 C017 C00U -0.2(3) . . . . ?
C00S C01H C022 C02X -117.6(3) . . . . ?
C00S C01H C022 C030 59.0(4) . . . . ?
C00S C01H C02C N00F 5.8(4) . . . . ?
C00S C01H C02C C02W -177.6(3) . . . . ?
C00T C00Q C01B C02Y 173.0(2) . . . . ?
C00T C00X C02M C02G 174.5(3) . . . . ?
C00T C01Z C03O C03J -178.8(3) . . . . ?
C00T C01Z C03P C03R 177.8(3) . . . . ?
C00U N009 C00S C010 -3.8(3) . . . . ?
C00U N009 C00S C01H 173.9(3) . . . . ?
C00U C01A C01C N00E -10.7(4) . . . . ?
C00U C01A C01C C019 172.7(3) . . . . ?
C00U C01A C01L C01D -59.7(3) . . . . ?
C00U C01A C01L C02J 116.8(3) . . . . ?
C00V C00W C02D C02V 172.3(3) . . . . ?
C00V C00Y C02I C02W 174.1(3) . . . . ?
C00V C01V C039 C03A 177.1(3) . . . . ?
C00V C01V C03E C03F -179.6(3) . . . . ?
C00W N00A C01K C01O 171.2(2) . . . . ?
C00W N00A C01K C02V -4.1(3) . . . . ?
C00W C00V C00Y N00F -6.0(4) . . . . ?
C00W C00V C00Y C02I 179.8(3) . . . . ?
C00W C00V C01V C039 79.3(3) . . . . ?
C00W C00V C01V C03E -104.0(3) . . . . ?
C00W C02D C02V C01K -0.5(3) . . . . ?
C00X N00I C02A C01Y 173.7(3) . . . . ?
C00X N00I C02A C02G -2.5(3) . . . . ?
C00X C00T C01Z C03O 116.3(3) . . . . ?
C00X C00T C01Z C03P -64.3(4) . . . . ?
C00Y N00F C02C C01H 174.1(3) . . . . ?
C00Y N00F C02C C02W -3.1(3) . . . . ?
C00Y C00V C00W N00A -8.6(4) . . . . ?
C00Y C00V C00W C02D 177.9(3) . . . . ?
C00Y C00V C01V C039 -100.1(3) . . . . ?
C00Y C00V C01V C03E 76.7(3) . . . . ?
C00Y C02I C02W C02C -1.1(3) . . . . ?
C00Z N00G C01Q C01I -4.8(3) . . . . ?
C00Z N00G C01Q C026 170.9(2) . . . . ?
C00Z C011 C014 N007 -5.7(4) . . . . ?
C00Z C011 C014 C023 178.5(3) . . . . ?
C00Z C011 C01W C024 119.0(3) . . . . ?
C00Z C011 C01W C02P -61.6(3) . . . . ?
C010 C00S C01H C022 2.8(4) . . . . ?
C010 C00S C01H C02C -175.1(3) . . . . ?
C011 C00Z C029 C01I 175.5(3) . . . . ?
C011 C014 C023 C01T 173.5(3) . . . . ?
C011 C01W C024 C032 178.3(2) . . . . ?
C011 C01W C02P C037 -179.5(2) . . . . ?
C012 N007 C014 C011 -172.5(3) . . . . ?
C012 N007 C014 C023 3.8(3) . . . . ?
C012 C01T C023 C014 0.6(3) . . . . ?
C012 C01Y C02A N00I 8.1(4) . . . . ?
C012 C01Y C02A C02G -176.4(3) . . . . ?
C012 C01Y C02K C02F -120.1(3) . . . . ?
C012 C01Y C02K C035 57.7(4) . . . . ?
C013 C02B C02J C01L 1.0(4) . . . . ?
C014 N007 C012 C01T -3.4(3) . . . . ?
C014 N007 C012 C01Y 174.6(3) . . . . ?
C014 C011 C01W C024 -61.1(3) . . . . ?
C014 C011 C01W C02P 118.3(3) . . . . ?
C015 C01E C027 C00R -1.6(4) . . . . ?
C016 N00E C01C C019 3.5(3) . . . . ?
C016 N00E C01C C01A -173.5(2) . . . . ?
C016 C01O C02H C02S 65.1(3) . . . . ?
C016 C01O C02H C02Z -116.3(3) . . . . ?
C017 C00U C01A C01C 178.7(3) . . . . ?
C017 C00U C01A C01L 0.4(4) . . . . ?
C018 C00R C01G O003 -19.7(4) . . . . ?
C018 C00R C01G O006 163.4(3) . . . . ?
C018 C00R C027 C01E 1.4(4) . . . . ?
C01A C00U C017 C010 175.1(3) . . . . ?
C01A C01L C02J C02B -175.7(2) . . . . ?
C01B C00Q C00T C00X 176.8(3) . . . . ?
C01B C00Q C00T C01Z -5.9(4) . . . . ?
C01C N00E C016 C01O 171.2(2) . . . . ?
C01C N00E C016 C01U -4.3(3) . . . . ?
C01C C019 C01U C016 -1.4(3) . . . . ?
C01C C01A C01L C01D 121.9(3) . . . . ?
C01C C01A C01L C02J -61.6(3) . . . . ?
C01D C01L C02J C02B 0.9(4) . . . . ?
C01E C015 C01F C018 0.9(4) . . . . ?
C01E C015 C026 C01Q 61.2(3) . . . . ?
C01E C015 C026 C01R -117.8(3) . . . . ?
C01F C015 C01E C027 0.5(4) . . . . ?
C01F C015 C026 C01Q -117.4(3) . . . . ?
C01F C015 C026 C01R 63.5(3) . . . . ?
C01G C00R C018 C01F 177.2(2) . . . . ?
C01G C00R C027 C01E -175.9(2) . . . . ?
C01H C00S C010 C017 -175.3(3) . . . . ?
C01H C022 C02X C02T 177.6(3) . . . . ?
C01H C022 C030 C033 -176.4(3) . . . . ?
C01H C02C C02W C02I -174.5(3) . . . . ?
C01I C01Q C026 C015 3.6(4) . . . . ?
C01I C01Q C026 C01R -177.4(2) . . . . ?
C01K N00A C00W C00V -170.6(3) . . . . ?
C01K N00A C00W C02D 3.7(3) . . . . ?
C01K C01O C02H C02S -114.7(3) . . . . ?
C01K C01O C02H C02Z 63.9(3) . . . . ?
C01L C01A C01C N00E 167.5(2) . . . . ?
C01L C01A C01C C019 -9.0(4) . . . . ?
C01L C01D C01P C013 2.6(4) . . . . ?
C01M C00P C01S O00C 163.1(3) . . . . ?
C01M C00P C01S O00D -19.6(4) . . . . ?
C01M C00P C02U C02S 1.0(4) . . . . ?
C01O C016 C01U C019 -171.9(3) . . . . ?
C01O C01K C02V C02D -172.3(3) . . . . ?
C01O C02H C02S C02U 178.0(3) . . . . ?
C01O C02H C02Z C01M -177.5(2) . . . . ?
C01P C013 C02B C02J -1.2(4) . . . . ?
C01P C013 C02E O008 22.7(4) . . . . ?
C01P C013 C02E O00B -156.7(3) . . . . ?
C01P C01D C01L C01A 173.9(2) . . . . ?
C01P C01D C01L C02J -2.7(4) . . . . ?
C01Q N00G C00Z C011 -173.1(2) . . . . ?
C01Q N00G C00Z C029 3.9(3) . . . . ?
C01Q C01I C029 C00Z -1.4(3) . . . . ?
C01R N005 C00Q C00T -171.3(2) . . . . ?
C01R N005 C00Q C01B 4.7(3) . . . . ?
C01S C00P C01M C02Z 178.0(2) . . . . ?
C01S C00P C02U C02S -177.5(3) . . . . ?
C01T C012 C01Y C02A -174.1(3) . . . . ?
C01T C012 C01Y C02K 4.6(4) . . . . ?
C01U C016 C01O C01K -176.5(3) . . . . ?
C01U C016 C01O C02H 3.7(4) . . . . ?
C01U C019 C01C N00E -1.3(3) . . . . ?
C01U C019 C01C C01A 175.6(2) . . . . ?
C01V C00V C00W N00A 172.1(2) . . . . ?
C01V C00V C00W C02D -1.3(4) . . . . ?
C01V C00V C00Y N00F 173.3(2) . . . . ?
C01V C00V C00Y C02I -0.9(4) . . . . ?
C01V C039 C03A C02O 3.3(5) . . . . ?
C01V C03E C03F C02O 1.9(5) . . . . ?
C01W C011 C014 N007 174.4(2) . . . . ?
C01W C011 C014 C023 -1.3(4) . . . . ?
C01W C024 C032 C031 1.2(4) . . . . ?
C01W C02P C037 C031 1.3(4) . . . . ?
C01X C020 C028 O004 -26.0(4) . . . . ?
C01X C020 C028 O00H 154.8(3) . . . . ?
C01X C020 C03B C035 0.4(4) . . . . ?
C01X C02F C02K C01Y 178.3(2) . . . . ?
C01X C02F C02K C035 0.5(4) . . . . ?
C01Y C012 C01T C023 -176.3(3) . . . . ?
C01Y C02A C02G C02M -174.6(3) . . . . ?
C01Y C02K C035 C03B -176.8(3) . . . . ?
C01Z C00T C00X N00I 173.4(2) . . . . ?
C01Z C00T C00X C02M -2.1(4) . . . . ?
C01Z C03P C03R C038 0.6(5) . . . . ?
C020 C01X C02F C02K -1.6(4) . . . . ?
C022 C01H C02C N00F -172.2(2) . . . . ?
C022 C01H C02C C02W 4.5(4) . . . . ?
C022 C030 C033 C025 -1.0(4) . . . . ?
C024 C01W C02P C037 -0.1(4) . . . . ?
C025 C02T C02X C022 -1.4(4) . . . . ?
C026 C015 C01E C027 -178.3(2) . . . . ?
C026 C015 C01F C018 179.6(2) . . . . ?
C026 C01R C02Y C01B -173.2(2) . . . . ?
C027 C00R C018 C01F 0.0(4) . . . . ?
C027 C00R C01G O003 157.5(2) . . . . ?
C027 C00R C01G O006 -19.3(4) . . . . ?
C028 C020 C03B C035 -178.7(3) . . . . ?
C029 C00Z C011 C014 172.7(3) . . . . ?
C029 C00Z C011 C01W -7.4(4) . . . . ?
C029 C01I C01Q N00G 4.0(3) . . . . ?
C029 C01I C01Q C026 -171.7(2) . . . . ?
C02A N00I C00X C00T -173.6(2) . . . . ?
C02A N00I C00X C02M 2.5(3) . . . . ?
C02A C01Y C02K C02F 58.7(4) . . . . ?
C02A C01Y C02K C035 -123.5(3) . . . . ?
C02A C02G C02M C00X 0.1(3) . . . . ?
C02B C013 C01P C01D -0.6(4) . . . . ?
C02B C013 C02E O008 -156.7(3) . . . . ?
C02B C013 C02E O00B 23.8(4) . . . . ?
C02C N00F C00Y C00V -172.5(3) . . . . ?
C02C N00F C00Y C02I 2.4(3) . . . . ?
C02C C01H C022 C02X 60.4(3) . . . . ?
C02C C01H C022 C030 -123.0(3) . . . . ?
C02E C013 C01P C01D 179.9(2) . . . . ?
C02E C013 C02B C02J 178.3(3) . . . . ?
C02F C01X C020 C028 -179.7(3) . . . . ?
C02F C01X C020 C03B 1.1(4) . . . . ?
C02F C02K C035 C03B 1.0(4) . . . . ?
C02H C02S C02U C00P -0.4(4) . . . . ?
C02K C01Y C02A N00I -170.6(2) . . . . ?
C02K C01Y C02A C02G 4.9(4) . . . . ?
C02K C035 C03B C020 -1.5(5) . . . . ?
C02P C01W C024 C032 -1.2(4) . . . . ?
C02S C02H C02Z C01M 1.2(4) . . . . ?
C02T C025 C033 C030 0.5(4) . . . . ?
C02T C025 C036 O00J 150.6(3) . . . . ?
C02T C025 C036 O00M -30.9(5) . . . . ?
C02U C00P C01M C02Z -0.5(4) . . . . ?
C02U C00P C01S O00C -18.4(4) . . . . ?
C02U C00P C01S O00D 158.9(3) . . . . ?
C02V C01K C01O C016 -177.7(3) . . . . ?
C02V C01K C01O C02H 2.0(4) . . . . ?
C02X C022 C030 C033 0.3(4) . . . . ?
C02Y C01R C026 C015 4.1(4) . . . . ?
C02Y C01R C026 C01Q -174.9(2) . . . . ?
C02Z C02H C02S C02U -0.7(4) . . . . ?
C030 C022 C02X C02T 0.9(4) . . . . ?
C032 C031 C037 C02P -1.2(4) . . . . ?
C032 C031 C03K O00O 34.7(5) . . . . ?
C032 C031 C03K O01J -145.4(3) . . . . ?
C033 C025 C02T C02X 0.7(4) . . . . ?
C033 C025 C036 O00J -28.0(4) . . . . ?
C033 C025 C036 O00M 150.5(3) . . . . ?
C036 C025 C02T C02X -178.0(3) . . . . ?
C036 C025 C033 C030 179.1(3) . . . . ?
C037 C031 C032 C024 0.0(4) . . . . ?
C037 C031 C03K O00O -144.5(3) . . . . ?
C037 C031 C03K O01J 35.4(5) . . . . ?
C038 C03J C03O C01Z 1.6(6) . . . . ?
C039 C01V C03E C03F -2.8(4) . . . . ?
C03A C02O C03F C03E 1.6(5) . . . . ?
C03A C02O C03H O01N -166.5(3) . . . . ?
C03A C02O C03H O021 14.6(5) . . . . ?
C03B C020 C028 O004 153.1(3) . . . . ?
C03B C020 C028 O00H -26.1(4) . . . . ?
C03E C01V C039 C03A 0.2(4) . . . . ?
C03F C02O C03A C039 -4.2(5) . . . . ?
C03F C02O C03H O01N 12.4(5) . . . . ?
C03F C02O C03H O021 -166.4(3) . . . . ?
C03G C038 C03J C03O -176.6(3) . . . . ?
C03G C038 C03R C03P 175.8(3) . . . . ?
C03H C02O C03A C039 174.8(3) . . . . ?
C03H C02O C03F C03E -177.4(3) . . . . ?
C03J C038 C03G O02Q 3.7(5) . . . . ?
C03J C038 C03G O02R -172.9(4) . . . . ?
C03J C038 C03R C03P 2.8(5) . . . . ?
C03K C031 C032 C024 -179.3(3) . . . . ?
C03K C031 C037 C02P 178.0(3) . . . . ?
C03O C01Z C03P C03R -2.8(5) . . . . ?
C03P C01Z C03O C03J 1.8(5) . . . . ?
C03R C038 C03G O02Q -169.0(4) . . . . ?
C03R C038 C03G O02R 14.4(5) . . . . ?
C03R C038 C03J C03O -3.9(5) . . . . ?
C03T C02N C03Q O03D -179.2(4) . . . . ?
C03X N02L C03Z O03N 0.1(6) . . . . ?
C040 N03C C03Y O03I -0.7(7) . . . . ?
C041 C02N C03Q O03D -2.3(6) . . . . ?
C043 N03C C03Y O03I -175.9(4) . . . . ?
C046 N02L C03Z O03N 174.2(4) . . . . ?
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 0.500 0.500 -0.606 1849.0 296.4 '6.8 C3H7NO'
