#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:59:48 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570759.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_1570759
loop_
_publ_author_name
'Doñagueda Suso, Beatriz'
'Wang, Zaoming'
'Kennedy, Alan R.'
'Fletcher, Ashleigh J.'
'Furukawa, Shuhei'
'Craig, Gavin A.'
_publ_section_title
;
 Improving the gas sorption capacity in lantern-type metal-organic
 polyhedra by a scrambled cage method.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2857
_journal_page_last               2866
_journal_paper_doi               10.1039/d3sc06140j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C120 H104 Cu4 N12 O38'
_chemical_formula_weight         2576.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-10-10
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.538(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.7309(2)
_cell_length_b                   16.8006(2)
_cell_length_c                   24.9013(2)
_cell_measurement_reflns_used    36415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.5980
_cell_measurement_theta_min      2.7750
_cell_volume                     8238.82(15)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            88490
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.239
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         16376
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1418P)²+11.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14452
_reflns_number_total             16376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06140j2.cif
_cod_data_source_block           bd652_100k
_cod_depositor_comments
'Adding full bibliography for 1570759--1570762.cif.'
_cod_database_code               1570759
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.806
_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,H) groups
2. Restrained distances
 O300-C302 = O1D-C1D = C202-O200 = O100-C100
 1.28 with sigma of 0.01
 N300-C303 = N300-C304 = N1D-C3D = N1D-C4D = N201-C201 = N201-C204
 1.48 with sigma of 0.01
 N100-C102 = N100-C103
 1.48 with sigma of 0.01
 C302-C301 = C1D-C2D = C202-C203 = C100-C101
 1.51 with sigma of 0.01
 C302-N300 = C1D-N1D = N201-C202 = C100-N100
 1.33 with sigma of 0.01
3. Rigid bond restraints
 O1D, N1D, C3D, C1D, C2D, C4D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22, C20, C25A, C24A, C23A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N100, C100, C101, O100, C102, C103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1D, N1D, C1D, C2D, C3D, C4D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N300, C301, O300, C302, C303, C304
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O200, N201, C201, C202, C203, C204
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1D \\sim N1D \\sim C3D \\sim C1D \\sim C2D \\sim C4D: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
C21 \\sim C22 \\sim C20 \\sim C25A \\sim C24A \\sim C23A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
N100 \\sim C100 \\sim C101 \\sim O100 \\sim C102 \\sim C103: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
O1D \\sim N1D \\sim C1D \\sim C2D \\sim C3D \\sim C4D: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
N300 \\sim C301 \\sim O300 \\sim C302 \\sim C303 \\sim C304: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
O200 \\sim N201 \\sim C201 \\sim C202 \\sim C203 \\sim C204: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C23B) = Uanis(C23A)
Uanis(C24B) = Uanis(C24A)
Uanis(C25B) = Uanis(C25A)
Uanis(O300) = Uanis(O200)
Uanis(N300) = Uanis(C202)
Uanis(C302) = Uanis(N201)
Uanis(C301) = Uanis(C204)
Uanis(C304) = Uanis(C203)
Uanis(O1D) = Uanis(O100)
Uanis(C4D) = Uanis(C101)
Uanis(C3D) = Uanis(C103)
Uanis(C2D) = Uanis(C102)
Uanis(O11) = Uanis(O11A)
5. Others
 Sof(C23B)=Sof(H23B)=Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=Sof(O11A)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(O11)=FVAR(1)
 Sof(O200)=Sof(N201)=Sof(C201)=Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(C202)=
 Sof(C203)=Sof(H20d)=Sof(H20e)=Sof(H20f)=Sof(C204)=Sof(H20g)=Sof(H20h)=
 Sof(H20i)=1-FVAR(2)
 Sof(N300)=Sof(C301)=Sof(H30a)=Sof(H30b)=Sof(H30c)=Sof(O300)=Sof(C302)=
 Sof(C303)=Sof(H30d)=Sof(H30e)=Sof(H30f)=Sof(C304)=Sof(H30g)=Sof(H30h)=
 Sof(H30i)=FVAR(2)
 Sof(N100)=Sof(C100)=Sof(C101)=Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(O100)=
 Sof(C102)=Sof(H10d)=Sof(H10e)=Sof(H10f)=Sof(C103)=Sof(H10g)=Sof(H10h)=
 Sof(H10i)=1-FVAR(3)
 Sof(O1D)=Sof(N1D)=Sof(C1D)=Sof(C2D)=Sof(H2Da)=Sof(H2Db)=Sof(H2Dc)=Sof(C3D)=
 Sof(H3Da)=Sof(H3Db)=Sof(H3Dc)=Sof(C4D)=Sof(H4Da)=Sof(H4Db)=Sof(H4Dc)=FVAR(3)
6.a Rotating group:
 O1W(H1Wa,H1Wb)
6.b Ternary CH refined with riding coordinates:
 C36(H36), C38(H38), C17(H17), C37(H37), C11(H11), C15(H15), C10(H10),
 C43(H43), C42(H42), C41(H41), C16(H16), C12(H12)
6.c Me refined with riding coordinates:
 C2D(H2Da,H2Db,H2Dc), C3D(H3Da,H3Db,H3Dc), C301(H30a,H30b,H30c), C4D(H4Da,H4Db,
 H4Dc), C303(H30d,H30e,H30f), C304(H30g,H30h,H30i), C201(H20a,H20b,H20c),
 C203(H20d,H20e,H20f), C204(H20g,H20h,H20i), C101(H10a,H10b,H10c), C102(H10d,
 H10e,H10f), C103(H10g,H10h,H10i)
6.d Aromatic/amide H refined with riding coordinates:
 C47(H47), C29(H29), C49(H49), C40(H40), C51(H51), C39(H39), C3(H3), C21(H21),
 C50(H50), C14(H14), C33(H33), C13(H13), C31(H31), C7(H7), C5(H5), C32(H32),
 C6(H6), C23B(H23B), C25B(H25B), C24B(H24B), C25A(H25A), C24A(H24A), C23A(H23A)
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Cu1 Cu 0.90233(2) 0.45772(3) 0.64678(2) 0.04037(15) Uani 1 1 d . . . . .
Cu2 Cu 0.84940(3) 0.43805(3) 0.74087(2) 0.04361(15) Uani 1 1 d . . . . .
O8 O 1.12872(14) 0.65294(15) 0.36628(10) 0.0513(6) Uani 1 1 d . . . . .
O6 O 1.01347(13) 0.58154(17) 0.31601(10) 0.0516(6) Uani 1 1 d . . . . .
O3 O 0.92379(14) 0.56451(15) 0.67577(10) 0.0519(6) Uani 1 1 d . . . . .
O7 O 1.17781(15) 0.66700(15) 0.28823(11) 0.0566(7) Uani 1 1 d . . . . .
O1 O 0.81061(13) 0.49418(17) 0.62421(10) 0.0533(6) Uani 1 1 d . . . . .
O2 O 0.76721(14) 0.48267(18) 0.70508(10) 0.0564(6) Uani 1 1 d . . . . .
O5 O 1.06002(14) 0.60313(18) 0.23747(11) 0.0578(7) Uani 1 1 d . . . . .
O4 O 0.88292(14) 0.54562(15) 0.75683(10) 0.0527(6) Uani 1 1 d . . . . .
O1D O 0.8113(12) 0.4094(11) 0.8181(15) 0.0535(14) Uani 0.737(9) 1 d D U P A 1
O1W O 0.94236(14) 0.47517(17) 0.56928(10) 0.0565(6) Uani 1 1 d . . . . .
H1WA H 0.945567 0.525776 0.548349 0.085 Uiso 1 1 d R U . . .
H1WB H 0.962508 0.435014 0.545165 0.085 Uiso 1 1 d R U . . .
N3 N 1.02581(13) 0.83821(16) 0.68210(11) 0.0393(6) Uani 1 1 d . . . . .
O14 O 1.13568(14) 0.8193(2) 0.71307(11) 0.0702(9) Uani 1 1 d . . . . .
O10 O 0.58998(16) 0.4722(2) 0.46056(13) 0.0707(8) Uani 1 1 d . . . . .
O13 O 0.92933(14) 0.8622(3) 0.62752(12) 0.0785(10) Uani 1 1 d . . . . .
N4 N 1.16679(18) 0.9098(2) 0.46301(13) 0.0557(8) Uani 1 1 d . . . . .
O15 O 1.05301(17) 0.9239(2) 0.43216(12) 0.0712(9) Uani 1 1 d . . . . .
N2 N 0.76694(16) 0.6474(3) 0.28235(14) 0.0624(9) Uani 1 1 d . . . . .
N1 N 0.61998(15) 0.5909(2) 0.50005(13) 0.0538(7) Uani 1 1 d . . . . .
O9 O 0.6598(3) 0.7175(2) 0.51545(15) 0.0952(12) Uani 1 1 d . . . . .
C52 C 1.16258(17) 0.6905(2) 0.33364(14) 0.0430(7) Uani 1 1 d . . . . .
C48 C 1.18754(17) 0.7716(2) 0.35044(14) 0.0436(7) Uani 1 1 d . . . . .
O16 O 1.26422(16) 0.9034(3) 0.51562(14) 0.0887(12) Uani 1 1 d . . . . .
C47 C 1.16888(17) 0.8034(2) 0.39910(14) 0.0440(7) Uani 1 1 d . . . . .
H47 H 1.141252 0.773400 0.421620 0.053 Uiso 1 1 calc R U . . .
C29 C 0.96925(16) 0.7145(2) 0.70351(13) 0.0414(7) Uani 1 1 d . . . . .
H29 H 0.974073 0.696908 0.667690 0.050 Uiso 1 1 calc R U . . .
C46 C 1.19068(18) 0.8784(2) 0.41443(14) 0.0460(7) Uani 1 1 d . . . . .
C28 C 0.93747(17) 0.6663(2) 0.73964(13) 0.0422(7) Uani 1 1 d . . . . .
O12 O 0.7304(2) 0.5203(2) 0.26404(18) 0.0970(12) Uani 1 1 d . . . . .
C1 C 0.76270(19) 0.4977(2) 0.65536(14) 0.0473(8) Uani 1 1 d . . . . .
C26 C 1.01137(19) 0.6014(2) 0.26720(14) 0.0490(8) Uani 1 1 d . . . . .
C49 C 1.2297(2) 0.8154(2) 0.31915(15) 0.0510(8) Uani 1 1 d . . . . .
H49 H 1.243874 0.793515 0.286506 0.061 Uiso 1 1 calc R U . . .
C2 C 0.69453(18) 0.5196(2) 0.63076(14) 0.0469(8) Uani 1 1 d . . . . .
C35 C 1.09483(17) 0.8513(2) 0.68326(13) 0.0472(8) Uani 1 1 d . . . . .
C4 C 0.62531(18) 0.5639(2) 0.55450(15) 0.0517(8) Uani 1 1 d . . . . .
C40 C 1.1226(2) 0.8059(2) 0.57205(14) 0.0506(8) Uani 1 1 d . . . . .
H40 H 1.142974 0.754596 0.572767 0.061 Uiso 1 1 calc R U . . .
C27 C 0.91242(17) 0.5861(2) 0.72269(13) 0.0440(7) Uani 1 1 d . . . . .
C51 C 1.2315(2) 0.9229(2) 0.38206(16) 0.0517(8) Uani 1 1 d . . . . .
H51 H 1.245533 0.975054 0.392483 0.062 Uiso 1 1 calc R U . . .
C30 C 0.99385(16) 0.7882(2) 0.71992(13) 0.0418(7) Uani 1 1 d . . . . .
C34 C 0.98959(18) 0.8744(2) 0.63938(14) 0.0511(9) Uani 1 1 d . . . . .
C39 C 1.06323(18) 0.8197(2) 0.54834(14) 0.0492(8) Uani 1 1 d . . . . .
H39 H 1.037545 0.778972 0.530131 0.059 Uiso 1 1 calc R U . . .
C3 C 0.68805(18) 0.5467(2) 0.57733(15) 0.0481(8) Uani 1 1 d . . . . .
H3 H 0.727133 0.552846 0.557274 0.058 Uiso 1 1 calc R U . . .
C21 C 0.88782(19) 0.6264(2) 0.27324(15) 0.0517(8) Uani 1 1 d . U . . .
H21 H 0.893139 0.614374 0.310533 0.062 Uiso 1 1 calc R U . . .
C19 C 0.72314(19) 0.5831(3) 0.28600(18) 0.0578(9) Uani 1 1 d . . . . .
C36 C 1.0376(2) 0.9261(2) 0.61058(15) 0.0579(10) Uani 1 1 d . . . . .
H36 H 1.024476 0.983322 0.613580 0.069 Uiso 1 1 calc R U . . .
C38 C 1.0381(2) 0.9015(3) 0.55120(15) 0.0564(10) Uani 1 1 d . . . . .
H38 H 0.991934 0.906741 0.532604 0.068 Uiso 1 1 calc R U . . .
C17 C 0.66759(18) 0.6072(3) 0.32180(16) 0.0536(9) Uani 1 1 d . . . . .
H17 H 0.622666 0.605792 0.300910 0.064 Uiso 1 1 calc R U . . .
C50 C 1.2514(2) 0.8904(2) 0.33476(16) 0.0572(10) Uani 1 1 d . . . . .
H50 H 1.280095 0.919777 0.312787 0.069 Uiso 1 1 calc R U . . .
C14 C 0.73179(19) 0.5609(3) 0.40312(16) 0.0540(9) Uani 1 1 d . . . . .
H14 H 0.759649 0.516181 0.412173 0.065 Uiso 1 1 calc R U . . .
C37 C 1.1064(2) 0.9118(3) 0.63859(15) 0.0607(11) Uani 1 1 d . . . . .
H37 H 1.125032 0.962581 0.654444 0.073 Uiso 1 1 calc R U . . .
C11 C 0.60950(18) 0.5886(3) 0.40562(17) 0.0584(10) Uani 1 1 d . . . . .
H11 H 0.564940 0.589523 0.384194 0.070 Uiso 1 1 calc R U . . .
C44 C 1.0981(2) 0.9304(2) 0.46769(17) 0.0589(10) Uani 1 1 d . . . . .
C9 C 0.60383(18) 0.5415(3) 0.45633(17) 0.0544(9) Uani 1 1 d . . . . .
C33 C 0.9327(2) 0.6923(3) 0.79306(15) 0.0613(11) Uani 1 1 d . . . . .
H33 H 0.911029 0.659741 0.818099 0.074 Uiso 1 1 calc R U . . .
C13 C 0.74935(19) 0.6318(3) 0.41745(16) 0.0645(12) Uani 1 1 d . . . . .
H13 H 0.791136 0.643520 0.436840 0.077 Uiso 1 1 calc R U . . .
C22 C 0.9433(2) 0.6236(3) 0.24243(16) 0.0660(11) Uani 1 1 d . U . . .
C31 C 0.9890(2) 0.8153(3) 0.77227(15) 0.0583(10) Uani 1 1 d . . . . .
H31 H 1.005255 0.866495 0.782874 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6368(2) 0.5114(3) 0.65973(17) 0.0611(10) Uani 1 1 d . . . . .
H7 H 0.640982 0.495453 0.696393 0.073 Uiso 1 1 calc R U . . .
C15 C 0.66572(19) 0.5524(2) 0.37169(16) 0.0529(8) Uani 1 1 d . . . . .
H15 H 0.655903 0.495810 0.361493 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5659(2) 0.5560(3) 0.58211(19) 0.0676(12) Uani 1 1 d . . . . .
H5 H 0.522701 0.569996 0.565946 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6296(2) 0.6720(3) 0.42372(19) 0.0652(11) Uani 1 1 d . . . . .
H10 H 0.592894 0.710709 0.412472 0.078 Uiso 1 1 calc R U . . .
C43 C 1.1575(3) 0.9455(3) 0.55321(17) 0.0686(13) Uani 1 1 d . . . . .
H43 H 1.173688 0.996998 0.569580 0.082 Uiso 1 1 calc R U . . .
C42 C 1.0893(2) 0.9548(2) 0.52535(16) 0.0597(10) Uani 1 1 d . . . . .
H42 H 1.074484 1.011591 0.526790 0.072 Uiso 1 1 calc R U . . .
C41 C 1.15619(18) 0.8766(3) 0.59801(15) 0.0639(12) Uani 1 1 d . . . . .
H41 H 1.202187 0.864474 0.615154 0.077 Uiso 1 1 calc R U . . .
C45 C 1.2051(2) 0.9168(3) 0.51096(17) 0.0678(12) Uani 1 1 d . . . . .
C8 C 0.6383(2) 0.6678(3) 0.48446(19) 0.0651(11) Uani 1 1 d . . . . .
C32 C 0.9594(3) 0.7648(3) 0.80890(16) 0.0729(14) Uani 1 1 d . . . . .
H32 H 0.957651 0.780867 0.845362 0.087 Uiso 1 1 calc R U . . .
N1D N 0.7810(3) 0.2821(3) 0.8348(2) 0.0685(16) Uani 0.737(9) 1 d D U P A 1
C16 C 0.6845(2) 0.6918(3) 0.33865(18) 0.0649(11) Uani 1 1 d . . . . .
H16 H 0.646826 0.728482 0.326131 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6965(3) 0.6963(3) 0.40034(19) 0.0690(11) Uani 1 1 d . . . . .
H12 H 0.711445 0.750506 0.412585 0.083 Uiso 1 1 calc R U . . .
C6 C 0.5735(2) 0.5264(4) 0.63505(19) 0.0742(13) Uani 1 1 d . . . . .
H6 H 0.534235 0.516498 0.654210 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7483(3) 0.7115(4) 0.3108(2) 0.0874(17) Uani 1 1 d . . . . .
C20 C 0.8248(2) 0.6465(4) 0.25066(19) 0.0815(16) Uani 1 1 d . U . . .
N300 N 0.9248(6) 0.7192(5) 0.4617(4) 0.0846(16) Uani 0.629(5) 1 d D U P B 1
C1D C 0.7654(3) 0.3555(4) 0.8167(2) 0.0618(16) Uani 0.737(9) 1 d D U P A 1
C2D C 0.6937(6) 0.3682(7) 0.7940(6) 0.086(3) Uani 0.737(9) 1 d D U P A 1
H2DA H 0.667779 0.318779 0.797170 0.130 Uiso 0.737(9) 1 calc R U P A 1
H2DB H 0.672410 0.410600 0.814099 0.130 Uiso 0.737(9) 1 calc R U P A 1
H2DC H 0.694139 0.383314 0.756034 0.130 Uiso 0.737(9) 1 calc R U P A 1
C3D C 0.7294(4) 0.2199(5) 0.8411(5) 0.081(2) Uani 0.737(9) 1 d D U P A 1
H3DA H 0.751466 0.171106 0.854790 0.121 Uiso 0.737(9) 1 calc R U P A 1
H3DB H 0.696667 0.238146 0.866473 0.121 Uiso 0.737(9) 1 calc R U P A 1
H3DC H 0.705591 0.209110 0.806109 0.121 Uiso 0.737(9) 1 calc R U P A 1
C23B C 0.9377(5) 0.6165(7) 0.1853(3) 0.073(2) Uani 0.573(5) 1 d . . P C 2
H23B H 0.975362 0.603253 0.165048 0.088 Uiso 0.573(5) 1 calc R U P C 2
C301 C 0.8741(7) 0.6825(12) 0.5447(5) 0.090(3) Uani 0.629(5) 1 d D U P B 1
H30A H 0.852552 0.734479 0.538228 0.135 Uiso 0.629(5) 1 calc R U P B 1
H30B H 0.839203 0.641028 0.544173 0.135 Uiso 0.629(5) 1 calc R U P B 1
H30C H 0.899343 0.682849 0.579854 0.135 Uiso 0.629(5) 1 calc R U P B 1
C4D C 0.8513(3) 0.2610(5) 0.8500(4) 0.078(2) Uani 0.737(9) 1 d D U P A 1
H4DA H 0.853445 0.205599 0.862218 0.117 Uiso 0.737(9) 1 calc R U P A 1
H4DB H 0.878795 0.267297 0.818786 0.117 Uiso 0.737(9) 1 calc R U P A 1
H4DC H 0.868875 0.296025 0.879071 0.117 Uiso 0.737(9) 1 calc R U P A 1
O300 O 0.9567(5) 0.6012(5) 0.5012(4) 0.127(2) Uani 0.629(5) 1 d D U P B 1
C302 C 0.9223(4) 0.6660(5) 0.5013(3) 0.0772(15) Uani 0.629(5) 1 d D U P B 1
C25B C 0.8177(5) 0.6373(8) 0.1927(4) 0.083(2) Uani 0.573(5) 1 d . . P C 2
H25B H 0.773488 0.635964 0.175372 0.099 Uiso 0.573(5) 1 calc R U P C 2
C303 C 0.8901(5) 0.7956(6) 0.4541(5) 0.103(3) Uani 0.629(5) 1 d D U P B 1
H30D H 0.903190 0.820111 0.420551 0.154 Uiso 0.629(5) 1 calc R U P B 1
H30E H 0.840914 0.787206 0.452315 0.154 Uiso 0.629(5) 1 calc R U P B 1
H30F H 0.903105 0.830858 0.484404 0.154 Uiso 0.629(5) 1 calc R U P B 1
C304 C 0.9682(6) 0.6975(8) 0.4187(4) 0.108(3) Uani 0.629(5) 1 d D U P B 1
H30G H 0.966953 0.739797 0.391603 0.162 Uiso 0.629(5) 1 calc R U P B 1
H30H H 1.014966 0.690465 0.433708 0.162 Uiso 0.629(5) 1 calc R U P B 1
H30I H 0.952001 0.647649 0.402061 0.162 Uiso 0.629(5) 1 calc R U P B 1
C24B C 0.8736(5) 0.6304(9) 0.1616(4) 0.095(3) Uani 0.573(5) 1 d . . P C 2
H24B H 0.867647 0.635215 0.123596 0.114 Uiso 0.573(5) 1 calc R U P C 2
C25A C 0.8130(6) 0.6950(11) 0.2046(5) 0.083(2) Uani 0.427(5) 1 d . U P C 1
H25A H 0.771173 0.721093 0.195482 0.099 Uiso 0.427(5) 1 calc R U P C 1
C24A C 0.8710(7) 0.7002(12) 0.1733(5) 0.095(3) Uani 0.427(5) 1 d . U P C 1
H24A H 0.867675 0.724998 0.138994 0.114 Uiso 0.427(5) 1 calc R U P C 1
C23A C 0.9327(6) 0.6684(10) 0.1939(5) 0.073(2) Uani 0.427(5) 1 d . U P C 1
H23A H 0.971275 0.677505 0.173683 0.088 Uiso 0.427(5) 1 calc R U P C 1
O11 O 0.7573(5) 0.7882(5) 0.3113(4) 0.0746(14) Uani 0.427(5) 1 d . . P C 1
O200 O 0.9688(8) 0.6260(8) 0.4732(7) 0.127(2) Uani 0.371(5) 1 d D U P B 2
N201 N 0.8985(6) 0.7194(6) 0.5012(5) 0.0772(15) Uani 0.371(5) 1 d D U P B 2
C201 C 0.8666(6) 0.7973(7) 0.4927(6) 0.069(3) Uani 0.371(5) 1 d D U P B 2
H20A H 0.839535 0.810003 0.523267 0.103 Uiso 0.371(5) 1 calc R U P B 2
H20B H 0.901785 0.837885 0.489532 0.103 Uiso 0.371(5) 1 calc R U P B 2
H20C H 0.837028 0.796219 0.459585 0.103 Uiso 0.371(5) 1 calc R U P B 2
C202 C 0.9375(13) 0.6915(11) 0.4637(7) 0.0846(16) Uani 0.371(5) 1 d D U P B 2
C203 C 0.9442(12) 0.7415(13) 0.4142(7) 0.108(3) Uani 0.371(5) 1 d D U P B 2
H20D H 0.915458 0.788798 0.416022 0.162 Uiso 0.371(5) 1 calc R U P B 2
H20E H 0.991668 0.757787 0.412011 0.162 Uiso 0.371(5) 1 calc R U P B 2
H20F H 0.929923 0.710286 0.382183 0.162 Uiso 0.371(5) 1 calc R U P B 2
C204 C 0.8927(15) 0.675(2) 0.5523(9) 0.090(3) Uani 0.371(5) 1 d D U P B 2
H20G H 0.862106 0.704276 0.574968 0.135 Uiso 0.371(5) 1 calc R U P B 2
H20H H 0.874510 0.622153 0.544526 0.135 Uiso 0.371(5) 1 calc R U P B 2
H20I H 0.937647 0.671017 0.571069 0.135 Uiso 0.371(5) 1 calc R U P B 2
N100 N 0.7477(7) 0.3044(10) 0.8239(7) 0.068(3) Uani 0.263(9) 1 d D U P A 2
C100 C 0.8056(7) 0.3439(10) 0.8340(6) 0.060(3) Uani 0.263(9) 1 d D U P A 2
C101 C 0.8648(10) 0.2995(14) 0.8607(11) 0.078(2) Uani 0.263(9) 1 d D U P A 2
H10A H 0.849568 0.247295 0.872777 0.117 Uiso 0.263(9) 1 calc R U P A 2
H10B H 0.899959 0.292237 0.834958 0.117 Uiso 0.263(9) 1 calc R U P A 2
H10C H 0.883543 0.329944 0.891726 0.117 Uiso 0.263(9) 1 calc R U P A 2
O100 O 0.807(3) 0.414(3) 0.814(4) 0.0535(14) Uani 0.263(9) 1 d D U P A 2
C102 C 0.6951(19) 0.344(2) 0.7882(18) 0.086(3) Uani 0.263(9) 1 d D U P A 2
H10D H 0.655076 0.308944 0.783835 0.130 Uiso 0.263(9) 1 calc R U P A 2
H10E H 0.682186 0.394246 0.804090 0.130 Uiso 0.263(9) 1 calc R U P A 2
H10F H 0.713035 0.353249 0.752969 0.130 Uiso 0.263(9) 1 calc R U P A 2
C103 C 0.7497(15) 0.2180(12) 0.8357(16) 0.081(2) Uani 0.263(9) 1 d D U P A 2
H10G H 0.704795 0.194770 0.826896 0.121 Uiso 0.263(9) 1 calc R U P A 2
H10H H 0.783201 0.192329 0.813919 0.121 Uiso 0.263(9) 1 calc R U P A 2
H10I H 0.762396 0.209704 0.873911 0.121 Uiso 0.263(9) 1 calc R U P A 2
O11A O 0.7938(4) 0.7631(4) 0.3159(3) 0.0746(14) Uani 0.573(5) 1 d . . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O8 Cu1 Cu2 83.86(7) 3_766 . ?
O8 Cu1 O1W 96.19(11) 3_766 . ?
O6 Cu1 Cu2 84.77(7) 3_766 . ?
O6 Cu1 O8 90.37(12) 3_766 3_766 ?
O6 Cu1 O3 88.65(12) 3_766 . ?
O6 Cu1 O1W 97.02(10) 3_766 . ?
O3 Cu1 Cu2 82.93(7) . . ?
O3 Cu1 O8 166.78(10) . 3_766 ?
O3 Cu1 O1W 97.01(11) . . ?
O1 Cu1 Cu2 83.39(7) . . ?
O1 Cu1 O8 88.60(12) . 3_766 ?
O1 Cu1 O6 168.17(10) . 3_766 ?
O1 Cu1 O3 89.67(12) . . ?
O1 Cu1 O1W 94.81(11) . . ?
O1W Cu1 Cu2 178.20(8) . . ?
O7 Cu2 Cu1 84.24(7) 3_766 . ?
O7 Cu2 O1D 91.5(7) 3_766 . ?
O7 Cu2 O100 92(2) 3_766 . ?
O2 Cu2 Cu1 84.83(7) . . ?
O2 Cu2 O7 88.64(13) . 3_766 ?
O2 Cu2 O5 168.21(10) . 3_766 ?
O2 Cu2 O4 89.94(13) . . ?
O2 Cu2 O1D 99.6(5) . . ?
O2 Cu2 O100 96.1(14) . . ?
O5 Cu2 Cu1 83.39(7) 3_766 . ?
O5 Cu2 O7 90.47(13) 3_766 3_766 ?
O5 Cu2 O1D 92.2(5) 3_766 . ?
O5 Cu2 O100 95.7(14) 3_766 . ?
O4 Cu2 Cu1 85.27(7) . . ?
O4 Cu2 O7 169.50(10) . 3_766 ?
O4 Cu2 O5 88.80(13) . 3_766 ?
O4 Cu2 O1D 99.0(7) . . ?
O4 Cu2 O100 99(2) . . ?
O1D Cu2 Cu1 173.8(7) . . ?
O100 Cu2 Cu1 176(2) . . ?
C52 O8 Cu1 122.6(2) . 3_766 ?
C26 O6 Cu1 121.4(2) . 3_766 ?
C27 O3 Cu1 123.8(2) . . ?
C52 O7 Cu2 122.6(2) . 3_766 ?
C1 O1 Cu1 123.5(2) . . ?
C1 O2 Cu2 122.1(2) . . ?
C26 O5 Cu2 123.3(2) . 3_766 ?
C27 O4 Cu2 121.7(2) . . ?
C1D O1D Cu2 115(2) . . ?
Cu1 O1W H1WA 128.4 . . ?
Cu1 O1W H1WB 128.9 . . ?
H1WA O1W H1WB 102.7 . . ?
C35 N3 C30 123.6(3) . . ?
C35 N3 C34 114.1(3) . . ?
C34 N3 C30 122.2(3) . . ?
C44 N4 C46 122.0(4) . . ?
C45 N4 C46 125.0(4) . . ?
C45 N4 C44 112.7(3) . . ?
C19 N2 C20 123.4(5) . . ?
C18 N2 C19 113.2(4) . . ?
C18 N2 C20 123.4(4) . . ?
C9 N1 C4 123.6(4) . . ?
C9 N1 C8 112.6(3) . . ?
C8 N1 C4 123.4(4) . . ?
O8 C52 C48 117.1(3) . . ?
O7 C52 O8 126.5(3) . . ?
O7 C52 C48 116.4(3) . . ?
C47 C48 C52 119.4(3) . . ?
C49 C48 C52 121.6(3) . . ?
C49 C48 C47 119.0(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.7(3) . . ?
C47 C46 N4 117.3(3) . . ?
C47 C46 C51 120.8(3) . . ?
C51 C46 N4 121.8(3) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 C33 119.4(3) . . ?
C33 C28 C27 120.5(3) . . ?
O1 C1 O2 125.8(4) . . ?
O1 C1 C2 116.8(3) . . ?
O2 C1 C2 117.4(3) . . ?
O6 C26 C22 116.2(3) . . ?
O5 C26 O6 126.8(4) . . ?
O5 C26 C22 117.1(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.5 . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 119.6(4) . . ?
N3 C35 C37 106.4(3) . . ?
O14 C35 N3 124.9(3) . . ?
O14 C35 C37 128.8(3) . . ?
C3 C4 N1 118.4(3) . . ?
C3 C4 C5 122.8(4) . . ?
C5 C4 N1 118.8(4) . . ?
C39 C40 H40 122.6 . . ?
C39 C40 C41 114.7(4) . . ?
C41 C40 H40 122.6 . . ?
O3 C27 O4 126.1(3) . . ?
O3 C27 C28 116.7(3) . . ?
O4 C27 C28 117.2(3) . . ?
C46 C51 H51 120.4 . . ?
C50 C51 C46 119.2(3) . . ?
C50 C51 H51 120.4 . . ?
C29 C30 N3 119.3(3) . . ?
C29 C30 C31 121.8(3) . . ?
C31 C30 N3 118.9(3) . . ?
N3 C34 C36 108.1(3) . . ?
O13 C34 N3 124.0(3) . . ?
O13 C34 C36 127.8(4) . . ?
C40 C39 H39 121.8 . . ?
C40 C39 C38 116.4(4) . . ?
C38 C39 H39 121.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
N2 C19 C17 107.9(4) . . ?
O12 C19 N2 124.1(4) . . ?
O12 C19 C17 128.0(4) . . ?
C34 C36 H36 110.3 . . ?
C34 C36 C38 110.3(4) . . ?
C34 C36 C37 105.3(3) . . ?
C38 C36 H36 110.3 . . ?
C37 C36 H36 110.3 . . ?
C37 C36 C38 110.1(3) . . ?
C39 C38 C36 108.8(3) . . ?
C39 C38 H38 111.2 . . ?
C39 C38 C42 107.2(3) . . ?
C36 C38 H38 111.2 . . ?
C42 C38 C36 107.0(4) . . ?
C42 C38 H38 111.2 . . ?
C19 C17 H17 109.8 . . ?
C19 C17 C15 111.6(3) . . ?
C19 C17 C16 105.1(3) . . ?
C15 C17 H17 109.8 . . ?
C16 C17 H17 109.8 . . ?
C16 C17 C15 110.6(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C13 C14 H14 121.7 . . ?
C13 C14 C15 116.7(4) . . ?
C15 C14 H14 121.7 . . ?
C35 C37 H37 110.3 . . ?
C35 C37 C41 110.1(4) . . ?
C36 C37 C35 105.7(3) . . ?
C36 C37 H37 110.3 . . ?
C36 C37 C41 110.1(3) . . ?
C41 C37 H37 110.3 . . ?
C9 C11 H11 110.4 . . ?
C9 C11 C15 110.1(3) . . ?
C9 C11 C10 105.6(3) . . ?
C15 C11 H11 110.4 . . ?
C10 C11 H11 110.4 . . ?
C10 C11 C15 109.9(3) . . ?
N4 C44 C42 108.1(4) . . ?
O15 C44 N4 125.4(4) . . ?
O15 C44 C42 126.3(4) . . ?
O10 C9 N1 123.5(4) . . ?
O10 C9 C11 127.8(4) . . ?
N1 C9 C11 108.6(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C14 C13 H13 123.0 . . ?
C14 C13 C12 114.0(3) . . ?
C12 C13 H13 123.0 . . ?
C21 C22 C26 120.4(3) . . ?
C21 C22 C23B 123.1(5) . . ?
C21 C22 C23A 112.0(6) . . ?
C23B C22 C26 113.8(5) . . ?
C23A C22 C26 124.2(6) . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(4) . . ?
C32 C31 H31 121.0 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C17 C15 C11 104.8(3) . . ?
C17 C15 H15 112.0 . . ?
C14 C15 C17 107.6(3) . . ?
C14 C15 C11 107.9(3) . . ?
C14 C15 H15 112.0 . . ?
C11 C15 H15 112.0 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.7(4) . . ?
C6 C5 H5 121.7 . . ?
C11 C10 H10 110.3 . . ?
C11 C10 C12 110.4(4) . . ?
C8 C10 C11 105.4(4) . . ?
C8 C10 H10 110.3 . . ?
C8 C10 C12 110.2(4) . . ?
C12 C10 H10 110.3 . . ?
C42 C43 H43 111.0 . . ?
C42 C43 C41 110.3(3) . . ?
C42 C43 C45 106.8(4) . . ?
C41 C43 H43 111.0 . . ?
C45 C43 H43 111.0 . . ?
C45 C43 C41 106.6(4) . . ?
C38 C42 H42 110.0 . . ?
C44 C42 C38 111.1(4) . . ?
C44 C42 H42 110.0 . . ?
C43 C42 C38 110.3(3) . . ?
C43 C42 C44 105.2(3) . . ?
C43 C42 H42 110.0 . . ?
C40 C41 C37 107.5(3) . . ?
C40 C41 C43 107.4(3) . . ?
C40 C41 H41 113.0 . . ?
C37 C41 C43 102.3(4) . . ?
C37 C41 H41 113.0 . . ?
C43 C41 H41 113.0 . . ?
N4 C45 C43 107.1(4) . . ?
O16 C45 N4 123.5(4) . . ?
O16 C45 C43 129.3(4) . . ?
N1 C8 C10 107.7(4) . . ?
O9 C8 N1 123.5(4) . . ?
O9 C8 C10 128.7(5) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C1D N1D C3D 122.7(7) . . ?
C1D N1D C4D 120.3(6) . . ?
C4D N1D C3D 117.0(6) . . ?
C17 C16 H16 110.2 . . ?
C17 C16 C12 109.9(3) . . ?
C12 C16 H16 110.2 . . ?
C18 C16 C17 104.7(4) . . ?
C18 C16 H16 110.2 . . ?
C18 C16 C12 111.4(4) . . ?
C13 C12 H12 111.9 . . ?
C10 C12 C13 107.0(3) . . ?
C10 C12 C16 106.5(4) . . ?
C10 C12 H12 111.9 . . ?
C16 C12 C13 107.5(4) . . ?
C16 C12 H12 111.9 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N2 C18 C16 109.1(4) . . ?
O11 C18 N2 138.8(6) . . ?
O11 C18 C16 109.3(7) . . ?
O11A C18 N2 112.9(6) . . ?
O11A C18 C16 136.0(6) . . ?
N2 C20 C25B 121.4(5) . . ?
C21 C20 N2 120.7(4) . . ?
C21 C20 C25B 114.1(6) . . ?
C21 C20 C25A 124.9(6) . . ?
C25A C20 N2 110.3(7) . . ?
C302 N300 C303 130.2(9) . . ?
C302 N300 C304 115.2(8) . . ?
C304 N300 C303 114.6(8) . . ?
O1D C1D N1D 119.5(9) . . ?
O1D C1D C2D 123.9(10) . . ?
N1D C1D C2D 116.5(8) . . ?
C1D C2D H2DA 109.5 . . ?
C1D C2D H2DB 109.5 . . ?
C1D C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C22 C23B H23B 122.5 . . ?
C24B C23B C22 115.1(8) . . ?
C24B C23B H23B 122.5 . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
N1D C4D H4DA 109.5 . . ?
N1D C4D H4DB 109.5 . . ?
N1D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
N300 C302 C301 117.4(9) . . ?
O300 C302 N300 121.5(8) . . ?
O300 C302 C301 121.1(9) . . ?
C20 C25B H25B 118.9 . . ?
C24B C25B C20 122.2(8) . . ?
C24B C25B H25B 118.9 . . ?
N300 C303 H30D 109.5 . . ?
N300 C303 H30E 109.5 . . ?
N300 C303 H30F 109.5 . . ?
H30D C303 H30E 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
N300 C304 H30G 109.5 . . ?
N300 C304 H30H 109.5 . . ?
N300 C304 H30I 109.5 . . ?
H30G C304 H30H 109.5 . . ?
H30G C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C23B C24B C25B 120.8(8) . . ?
C23B C24B H24B 119.6 . . ?
C25B C24B H24B 119.6 . . ?
C20 C25A H25A 123.8 . . ?
C20 C25A C24A 112.4(11) . . ?
C24A C25A H25A 123.8 . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A C25A 119.2(11) . . ?
C23A C24A H24A 120.4 . . ?
C22 C23A H23A 117.0 . . ?
C24A C23A C22 126.1(10) . . ?
C24A C23A H23A 117.0 . . ?
C201 N201 C204 120.9(16) . . ?
C202 N201 C201 118.5(11) . . ?
C202 N201 C204 120.4(15) . . ?
N201 C201 H20A 109.5 . . ?
N201 C201 H20B 109.5 . . ?
N201 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O200 C202 N201 117.9(13) . . ?
O200 C202 C203 124.5(14) . . ?
N201 C202 C203 117.6(13) . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
N201 C204 H20G 109.5 . . ?
N201 C204 H20H 109.5 . . ?
N201 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C100 N100 C102 117(2) . . ?
C100 N100 C103 116(2) . . ?
C102 N100 C103 124(3) . . ?
N100 C100 C101 118.0(18) . . ?
O100 C100 N100 115(3) . . ?
O100 C100 C101 126(3) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 O100 Cu2 123(8) . . ?
N100 C102 H10D 109.5 . . ?
N100 C102 H10E 109.5 . . ?
N100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N100 C103 H10G 109.5 . . ?
N100 C103 H10H 109.5 . . ?
N100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 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
Cu1 Cu2 2.6440(6) . ?
Cu1 O8 1.978(3) 3_766 ?
Cu1 O6 1.966(3) 3_766 ?
Cu1 O3 1.970(3) . ?
Cu1 O1 1.960(3) . ?
Cu1 O1W 2.150(2) . ?
Cu2 O7 1.970(3) 3_766 ?
Cu2 O2 1.951(3) . ?
Cu2 O5 1.961(3) 3_766 ?
Cu2 O4 1.957(3) . ?
Cu2 O1D 2.16(4) . ?
Cu2 O100 2.08(11) . ?
O8 C52 1.254(4) . ?
O6 C26 1.259(4) . ?
O3 C27 1.256(4) . ?
O7 C52 1.251(4) . ?
O1 C1 1.261(4) . ?
O2 C1 1.261(4) . ?
O5 C26 1.248(4) . ?
O4 C27 1.259(4) . ?
O1D C1D 1.279(10) . ?
O1W H1WA 1.0012 . ?
O1W H1WB 1.0016 . ?
N3 C35 1.378(4) . ?
N3 C30 1.436(4) . ?
N3 C34 1.385(4) . ?
O14 C35 1.190(5) . ?
O10 C9 1.202(5) . ?
O13 C34 1.224(5) . ?
N4 C46 1.426(4) . ?
N4 C44 1.411(5) . ?
N4 C45 1.378(6) . ?
O15 C44 1.220(6) . ?
N2 C19 1.389(5) . ?
N2 C18 1.353(8) . ?
N2 C20 1.427(6) . ?
N1 C4 1.427(5) . ?
N1 C9 1.390(5) . ?
N1 C8 1.403(6) . ?
O9 C8 1.197(6) . ?
C52 C48 1.499(5) . ?
C48 C47 1.395(4) . ?
C48 C49 1.387(5) . ?
O16 C45 1.186(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.379(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(4) . ?
C29 C30 1.383(5) . ?
C46 C51 1.392(5) . ?
C28 C27 1.488(5) . ?
C28 C33 1.409(5) . ?
O12 C19 1.202(6) . ?
C1 C2 1.489(5) . ?
C26 C22 1.491(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(5) . ?
C2 C3 1.404(5) . ?
C2 C7 1.392(5) . ?
C35 C37 1.535(5) . ?
C4 C3 1.361(5) . ?
C4 C5 1.401(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.300(5) . ?
C40 C41 1.489(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.377(5) . ?
C30 C31 1.389(5) . ?
C34 C36 1.499(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.464(6) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.375(6) . ?
C21 C20 1.375(6) . ?
C19 C17 1.510(6) . ?
C36 H36 1.0000 . ?
C36 C38 1.536(5) . ?
C36 C37 1.507(7) . ?
C38 H38 1.0000 . ?
C38 C42 1.522(6) . ?
C17 H17 1.0000 . ?
C17 C15 1.548(5) . ?
C17 C16 1.513(6) . ?
C50 H50 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.284(7) . ?
C14 C15 1.485(5) . ?
C37 H37 1.0000 . ?
C37 C41 1.568(5) . ?
C11 H11 1.0000 . ?
C11 C9 1.500(6) . ?
C11 C15 1.559(6) . ?
C11 C10 1.517(7) . ?
C44 C42 1.513(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.546(7) . ?
C22 C23B 1.424(9) . ?
C22 C23A 1.428(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(7) . ?
C15 H15 1.0000 . ?
C5 H5 0.9500 . ?
C5 C6 1.409(7) . ?
C10 H10 1.0000 . ?
C10 C8 1.513(6) . ?
C10 C12 1.530(7) . ?
C43 H43 1.0000 . ?
C43 C42 1.483(7) . ?
C43 C41 1.609(7) . ?
C43 C45 1.532(6) . ?
C42 H42 1.0000 . ?
C41 H41 1.0000 . ?
C32 H32 0.9500 . ?
N1D C1D 1.344(6) . ?
N1D C3D 1.475(7) . ?
N1D C4D 1.457(7) . ?
C16 H16 1.0000 . ?
C16 C12 1.541(6) . ?
C16 C18 1.511(7) . ?
C12 H12 1.0000 . ?
C6 H6 0.9500 . ?
C18 O11 1.301(10) . ?
C18 O11A 1.248(8) . ?
C20 C25B 1.450(11) . ?
C20 C25A 1.414(14) . ?
N300 C302 1.335(8) . ?
N300 C303 1.462(8) . ?
N300 C304 1.458(8) . ?
C1D C2D 1.506(8) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.383(13) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 C302 1.507(9) . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
O300 C302 1.283(8) . ?
C25B H25B 0.9500 . ?
C25B C24B 1.390(14) . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 0.9800 . ?
C304 H30G 0.9800 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C24B H24B 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.425(18) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.398(18) . ?
C23A H23A 0.9500 . ?
O200 C202 1.277(9) . ?
N201 C201 1.462(9) . ?
N201 C202 1.330(9) . ?
N201 C204 1.481(10) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.504(9) . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
N100 C100 1.332(10) . ?
N100 C102 1.479(10) . ?
N100 C103 1.480(10) . ?
C100 C101 1.506(10) . ?
C100 O100 1.281(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 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 O8 C52 O7 4.6(5) 3_766 . . . ?
Cu1 O8 C52 C48 -175.3(2) 3_766 . . . ?
Cu1 O6 C26 O5 -3.8(6) 3_766 . . . ?
Cu1 O6 C26 C22 175.0(3) 3_766 . . . ?
Cu1 O3 C27 O4 -4.1(5) . . . . ?
Cu1 O3 C27 C28 174.6(2) . . . . ?
Cu1 O1 C1 O2 3.8(6) . . . . ?
Cu1 O1 C1 C2 -174.5(2) . . . . ?
Cu2 O7 C52 O8 -0.5(5) 3_766 . . . ?
Cu2 O7 C52 C48 179.4(2) 3_766 . . . ?
Cu2 O2 C1 O1 -7.6(5) . . . . ?
Cu2 O2 C1 C2 170.7(2) . . . . ?
Cu2 O5 C26 O6 7.7(6) 3_766 . . . ?
Cu2 O5 C26 C22 -171.1(3) 3_766 . . . ?
Cu2 O4 C27 O3 0.3(5) . . . . ?
Cu2 O4 C27 C28 -178.4(2) . . . . ?
Cu2 O1D C1D N1D 105.6(8) . . . . ?
Cu2 O1D C1D C2D -73(3) . . . . ?
O8 C52 C48 C47 -4.0(5) . . . . ?
O8 C52 C48 C49 175.0(4) . . . . ?
O6 C26 C22 C21 3.9(6) . . . . ?
O6 C26 C22 C23B -157.7(6) . . . . ?
O6 C26 C22 C23A 161.4(9) . . . . ?
O7 C52 C48 C47 176.1(3) . . . . ?
O7 C52 C48 C49 -5.0(5) . . . . ?
O1 C1 C2 C3 -9.5(5) . . . . ?
O1 C1 C2 C7 168.6(4) . . . . ?
O2 C1 C2 C3 172.0(3) . . . . ?
O2 C1 C2 C7 -9.9(5) . . . . ?
O5 C26 C22 C21 -177.2(4) . . . . ?
O5 C26 C22 C23B 21.2(7) . . . . ?
O5 C26 C22 C23A -19.7(10) . . . . ?
N3 C35 C37 C36 -3.8(4) . . . . ?
N3 C35 C37 C41 -122.7(3) . . . . ?
N3 C30 C31 C32 -178.3(4) . . . . ?
N3 C34 C36 C38 122.6(3) . . . . ?
N3 C34 C36 C37 3.8(4) . . . . ?
O14 C35 C37 C36 174.8(4) . . . . ?
O14 C35 C37 C41 55.8(5) . . . . ?
O13 C34 C36 C38 -54.9(5) . . . . ?
O13 C34 C36 C37 -173.7(4) . . . . ?
N4 C46 C51 C50 -178.0(4) . . . . ?
N4 C44 C42 C38 -120.1(4) . . . . ?
N4 C44 C42 C43 -0.7(4) . . . . ?
O15 C44 C42 C38 54.9(6) . . . . ?
O15 C44 C42 C43 174.3(4) . . . . ?
N2 C19 C17 C15 -120.3(4) . . . . ?
N2 C19 C17 C16 -0.4(4) . . . . ?
N2 C20 C25B C24B -175.1(10) . . . . ?
N2 C20 C25A C24A 176.2(12) . . . . ?
N1 C4 C3 C2 -179.7(3) . . . . ?
N1 C4 C5 C6 177.7(4) . . . . ?
C52 C48 C47 C46 -178.9(3) . . . . ?
C52 C48 C49 C50 179.0(4) . . . . ?
C48 C47 C46 N4 176.4(3) . . . . ?
C48 C47 C46 C51 -0.4(6) . . . . ?
C48 C49 C50 C51 0.3(7) . . . . ?
C47 C48 C49 C50 -2.0(6) . . . . ?
C47 C46 C51 C50 -1.4(6) . . . . ?
C29 C28 C27 O3 2.4(5) . . . . ?
C29 C28 C27 O4 -178.7(3) . . . . ?
C29 C28 C33 C32 0.0(7) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C46 N4 C44 O15 0.1(6) . . . . ?
C46 N4 C44 C42 175.2(3) . . . . ?
C46 N4 C45 O16 6.6(8) . . . . ?
C46 N4 C45 C43 -174.6(3) . . . . ?
C46 C51 C50 C49 1.5(7) . . . . ?
C28 C29 C30 N3 -179.1(3) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C28 C33 C32 C31 2.7(8) . . . . ?
O12 C19 C17 C15 59.3(6) . . . . ?
O12 C19 C17 C16 179.2(5) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C1 C2 C7 C6 -175.3(4) . . . . ?
C26 C22 C23B C24B 174.9(9) . . . . ?
C26 C22 C23A C24A -170.3(13) . . . . ?
C49 C48 C47 C46 2.1(5) . . . . ?
C2 C7 C6 C5 -5.0(8) . . . . ?
C35 N3 C30 C29 -106.5(4) . . . . ?
C35 N3 C30 C31 73.0(5) . . . . ?
C35 N3 C34 O13 170.8(4) . . . . ?
C35 N3 C34 C36 -6.8(4) . . . . ?
C35 C37 C41 C40 63.4(4) . . . . ?
C35 C37 C41 C43 176.4(3) . . . . ?
C4 N1 C9 O10 3.4(6) . . . . ?
C4 N1 C9 C11 -174.6(3) . . . . ?
C4 N1 C8 O9 -0.3(7) . . . . ?
C4 N1 C8 C10 176.6(3) . . . . ?
C4 C5 C6 C7 4.6(8) . . . . ?
C40 C39 C38 C36 -56.1(4) . . . . ?
C40 C39 C38 C42 59.3(4) . . . . ?
C27 C28 C33 C32 176.5(4) . . . . ?
C30 N3 C35 O14 5.0(6) . . . . ?
C30 N3 C35 C37 -176.4(3) . . . . ?
C30 N3 C34 O13 -6.2(6) . . . . ?
C30 N3 C34 C36 176.2(3) . . . . ?
C30 C29 C28 C27 -178.5(3) . . . . ?
C30 C29 C28 C33 -2.0(5) . . . . ?
C30 C31 C32 C33 -3.3(8) . . . . ?
C34 N3 C35 O14 -171.9(4) . . . . ?
C34 N3 C35 C37 6.7(4) . . . . ?
C34 N3 C30 C29 70.1(4) . . . . ?
C34 N3 C30 C31 -110.3(4) . . . . ?
C34 C36 C38 C39 -62.8(4) . . . . ?
C34 C36 C38 C42 -178.3(3) . . . . ?
C34 C36 C37 C35 0.0(4) . . . . ?
C34 C36 C37 C41 118.9(4) . . . . ?
C39 C40 C41 C37 56.0(4) . . . . ?
C39 C40 C41 C43 -53.4(4) . . . . ?
C39 C38 C42 C44 58.6(5) . . . . ?
C39 C38 C42 C43 -57.7(4) . . . . ?
C3 C2 C7 C6 2.9(6) . . . . ?
C3 C4 C5 C6 -2.1(7) . . . . ?
C21 C22 C23B C24B 13.8(13) . . . . ?
C21 C22 C23A C24A -11.2(19) . . . . ?
C21 C20 C25B C24B -16.8(15) . . . . ?
C21 C20 C25A C24A 19.2(19) . . . . ?
C19 N2 C18 C16 0.6(5) . . . . ?
C19 N2 C18 O11 -157.1(10) . . . . ?
C19 N2 C18 O11A 167.2(5) . . . . ?
C19 N2 C20 C21 -94.2(6) . . . . ?
C19 N2 C20 C25B 62.7(9) . . . . ?
C19 N2 C20 C25A 107.7(9) . . . . ?
C19 C17 C15 C14 61.7(4) . . . . ?
C19 C17 C15 C11 176.4(3) . . . . ?
C19 C17 C16 C12 -119.0(4) . . . . ?
C19 C17 C16 C18 0.7(4) . . . . ?
C36 C38 C42 C44 175.1(3) . . . . ?
C36 C38 C42 C43 58.8(4) . . . . ?
C36 C37 C41 C40 -52.7(5) . . . . ?
C36 C37 C41 C43 60.2(4) . . . . ?
C38 C36 C37 C35 -118.9(3) . . . . ?
C38 C36 C37 C41 0.0(5) . . . . ?
C17 C16 C12 C13 52.2(5) . . . . ?
C17 C16 C12 C10 -62.2(5) . . . . ?
C17 C16 C18 N2 -0.8(5) . . . . ?
C17 C16 C18 O11 163.8(6) . . . . ?
C17 C16 C18 O11A -162.9(8) . . . . ?
C14 C13 C12 C10 56.3(5) . . . . ?
C14 C13 C12 C16 -57.7(5) . . . . ?
C37 C36 C38 C39 53.0(4) . . . . ?
C37 C36 C38 C42 -62.5(4) . . . . ?
C11 C10 C8 N1 -4.1(4) . . . . ?
C11 C10 C8 O9 172.6(5) . . . . ?
C11 C10 C12 C13 -55.5(5) . . . . ?
C11 C10 C12 C16 59.2(4) . . . . ?
C44 N4 C46 C47 -68.1(5) . . . . ?
C44 N4 C46 C51 108.6(5) . . . . ?
C44 N4 C45 O16 -178.9(5) . . . . ?
C44 N4 C45 C43 -0.1(5) . . . . ?
C9 N1 C4 C3 97.4(4) . . . . ?
C9 N1 C4 C5 -82.4(5) . . . . ?
C9 N1 C8 O9 -173.2(4) . . . . ?
C9 N1 C8 C10 3.7(5) . . . . ?
C9 C11 C15 C17 -178.6(3) . . . . ?
C9 C11 C15 C14 -64.1(4) . . . . ?
C9 C11 C10 C8 3.0(4) . . . . ?
C9 C11 C10 C12 122.0(4) . . . . ?
C33 C28 C27 O3 -174.0(4) . . . . ?
C33 C28 C27 O4 4.8(5) . . . . ?
C13 C14 C15 C17 55.5(5) . . . . ?
C13 C14 C15 C11 -57.2(5) . . . . ?
C22 C21 C20 N2 178.3(5) . . . . ?
C22 C21 C20 C25B 19.8(9) . . . . ?
C22 C21 C20 C25A -26.9(12) . . . . ?
C22 C23B C24B C25B -10.2(18) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C15 C17 C16 C12 1.6(5) . . . . ?
C15 C17 C16 C18 121.3(4) . . . . ?
C15 C14 C13 C12 1.6(5) . . . . ?
C15 C11 C9 O10 -60.3(5) . . . . ?
C15 C11 C9 N1 117.5(4) . . . . ?
C15 C11 C10 C8 -115.6(4) . . . . ?
C15 C11 C10 C12 3.3(5) . . . . ?
C5 C4 C3 C2 0.1(6) . . . . ?
C10 C11 C9 O10 -178.8(4) . . . . ?
C10 C11 C9 N1 -1.0(4) . . . . ?
C10 C11 C15 C17 -62.7(4) . . . . ?
C10 C11 C15 C14 51.7(4) . . . . ?
C42 C43 C41 C40 48.8(4) . . . . ?
C42 C43 C41 C37 -64.3(4) . . . . ?
C42 C43 C45 N4 -0.4(5) . . . . ?
C42 C43 C45 O16 178.4(5) . . . . ?
C41 C40 C39 C38 -0.8(5) . . . . ?
C41 C43 C42 C38 5.1(4) . . . . ?
C41 C43 C42 C44 -114.8(4) . . . . ?
C41 C43 C45 N4 117.5(4) . . . . ?
C41 C43 C45 O16 -63.7(7) . . . . ?
C45 N4 C46 C47 105.9(5) . . . . ?
C45 N4 C46 C51 -77.3(5) . . . . ?
C45 N4 C44 O15 -174.5(4) . . . . ?
C45 N4 C44 C42 0.5(5) . . . . ?
C45 C43 C42 C38 120.6(4) . . . . ?
C45 C43 C42 C44 0.7(5) . . . . ?
C45 C43 C41 C40 -66.8(4) . . . . ?
C45 C43 C41 C37 -179.9(3) . . . . ?
C8 N1 C4 C3 -74.7(5) . . . . ?
C8 N1 C4 C5 105.5(5) . . . . ?
C8 N1 C9 O10 176.2(4) . . . . ?
C8 N1 C9 C11 -1.7(4) . . . . ?
C8 C10 C12 C13 60.5(5) . . . . ?
C8 C10 C12 C16 175.1(4) . . . . ?
C16 C17 C15 C14 -54.9(4) . . . . ?
C16 C17 C15 C11 59.8(4) . . . . ?
C12 C10 C8 N1 -123.2(4) . . . . ?
C12 C10 C8 O9 53.5(7) . . . . ?
C12 C16 C18 N2 117.9(4) . . . . ?
C12 C16 C18 O11 -77.5(7) . . . . ?
C12 C16 C18 O11A -44.3(10) . . . . ?
C18 N2 C19 O12 -179.7(5) . . . . ?
C18 N2 C19 C17 -0.1(5) . . . . ?
C18 N2 C20 C21 87.5(7) . . . . ?
C18 N2 C20 C25B -115.6(8) . . . . ?
C18 N2 C20 C25A -70.6(9) . . . . ?
C18 C16 C12 C13 -63.4(5) . . . . ?
C18 C16 C12 C10 -177.7(4) . . . . ?
C20 N2 C19 O12 1.9(7) . . . . ?
C20 N2 C19 C17 -178.5(4) . . . . ?
C20 N2 C18 C16 179.0(4) . . . . ?
C20 N2 C18 O11 21.3(12) . . . . ?
C20 N2 C18 O11A -14.3(7) . . . . ?
C20 C21 C22 C26 -179.7(5) . . . . ?
C20 C21 C22 C23B -19.8(9) . . . . ?
C20 C21 C22 C23A 20.3(10) . . . . ?
C20 C25B C24B C23B 13(2) . . . . ?
C20 C25A C24A C23A -9(2) . . . . ?
C3D N1D C1D O1D 172(2) . . . . ?
C3D N1D C1D C2D -9.9(11) . . . . ?
C4D N1D C1D O1D -7(2) . . . . ?
C4D N1D C1D C2D 170.9(8) . . . . ?
C303 N300 C302 C301 3.6(19) . . . . ?
C303 N300 C302 O300 179.9(12) . . . . ?
C304 N300 C302 C301 -175.5(12) . . . . ?
C304 N300 C302 O300 0.8(17) . . . . ?
C25A C24A C23A C22 6(3) . . . . ?
C201 N201 C202 O200 175(2) . . . . ?
C201 N201 C202 C203 -2(3) . . . . ?
C204 N201 C202 O200 1(4) . . . . ?
C204 N201 C202 C203 -177(2) . . . . ?
N100 C100 O100 Cu2 -97(4) . . . . ?
C101 C100 O100 Cu2 74(6) . . . . ?
C102 N100 C100 C101 -168(3) . . . . ?
C102 N100 C100 O100 4(7) . . . . ?
C103 N100 C100 C101 -6(3) . . . . ?
C103 N100 C100 O100 166(7) . . . . ?
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 0.610 0.129 -0.610 3167.5 930.9 ?
