#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:59:48 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570760.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_1570760
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            'C148.66 H167.11 Cu4 N18.66 O46.56'
_chemical_formula_weight         3214.45
_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
_audit_creation_date             2023-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.081(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.9031(2)
_cell_length_b                   16.7668(1)
_cell_length_c                   24.9964(2)
_cell_measurement_reflns_used    40619
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.9410
_cell_measurement_theta_min      2.6230
_cell_volume                     8320.43(12)
_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 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89644
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.298
_diffrn_reflns_theta_min         2.745
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.593
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         16543
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.610
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0995
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3353
_refine_ls_wR_factor_ref         0.3470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14251
_reflns_number_total             16543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06140j2.cif
_cod_data_source_block           bd280alan
_cod_depositor_comments
'Adding full bibliography for 1570759--1570762.cif.'
_cod_database_code               1570760
_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.
;
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C7S, C7T}
3. Restrained distances
 O3S-C6S = O5S-C14S = O4S-C10S = O5T-C14T = O4T-C10T = O3T-C6T
 1.26 with sigma of 0.01
 O6T-C18T = O8S-C22S
 1.26 with sigma of 0.01
 N2S-C8S = N2S-C7S = N4S-C15S = N4S-C16S = N3S-C11S = N3S-C9S
 1.47 with sigma of 0.01
 N4T-C16T = N4T-C13T = N3T-C12T = N3T-C11T = N2T-C5T = N2T-C7T
 1.47 with sigma of 0.01
 N5T-C19T = N5T-C17T = N8S-C24S = N8S-C23S
 1.47 with sigma of 0.01
 C5S-C6S = C13S-C14S = C10S-C12S = C14T-C15T = C10T-C9T
 1.52 with sigma of 0.01
 C6T-C8T = C18T-C20T = C21S-C22S
 1.52 with sigma of 0.01
 N2S-C6S = N4S-C14S = N3S-C10S = N4T-C14T = N3T-C10T = C6T-N2T
 1.33 with sigma of 0.01
 N5T-C18T = N8S-C22S
 1.33 with sigma of 0.01
 O6T-C20T
 2.45 with sigma of 0.02
 N5T-O6T
 2.3 with sigma of 0.02
 O3S-C5S
 2.44 with sigma of 0.02
 C8S-C7S
 2.4 with sigma of 0.02
 O2S-H2SA = O2S-H2SB
 0.88 with sigma of 0.01
 H2SB-H2SA
 1.33 with sigma of 0.02
 C23S-C24S
 2.4 with sigma of 0.02
 C5T-C7S
 2.4 with sigma of 0.02
 C5T-O3T
 2.4 with sigma of 0.02
4. Rigid bond restraints
 O1S, N1S, C1S, C2S, C3S, C4S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C22S, N8S, C21S, O8S, C24S, C23S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
O1S \\sim N1S \\sim C1S \\sim C2S \\sim C3S \\sim C4S: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
C22S \\sim N8S \\sim C21S \\sim O8S \\sim C24S \\sim C23S: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
Uiso(O6S) = Uiso(O6T)
Uiso(C20S) = Uiso(C20T)
Uiso(C2) = Uiso(C2A)
Uiso(C3) = Uiso(C3A)
Uiso(C4) = Uiso(C4A)
Uiso(C5) = Uiso(C5A)
Uiso(C6) = Uiso(C6A)
Uiso(C7) = Uiso(C7A)
Uiso(C7S) = Uiso(C7T)
Uiso(C15S) = Uiso(C15T)
Uiso(C5S) = Uiso(C5T)
6. Others
 Sof(C6T)=Sof(O3T)=Sof(N2T)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=Sof(H8TC)=Sof(C5T)=
 Sof(H5TA)=Sof(H5TB)=Sof(H5TC)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(H7TC)=1-FVAR(1)
 Sof(O3S)=Sof(N2S)=Sof(C6S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=Sof(C8S)=
 Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(H7SC)=FVAR(1)
 Sof(H29)=Sof(H49)=1-FVAR(2)
 Sof(C3M)=Sof(H3MA)=Sof(H3MB)=Sof(H3MC)=Sof(C4M)=Sof(H4MA)=Sof(H4MB)=Sof(H4MC)=
 FVAR(2)
 Sof(N4T)=Sof(C14T)=Sof(O5T)=Sof(C13T)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C15T)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16T)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(3)
 Sof(O5S)=Sof(N4S)=Sof(C13S)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14S)=Sof(C16S)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15S)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(3)
 Sof(C10T)=Sof(C12T)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(N3T)=Sof(O4T)=Sof(C11T)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C9T)=Sof(H9TA)=Sof(H9TB)=Sof(H9TC)=1-FVAR(4)
 Sof(O4S)=Sof(C10S)=Sof(C12S)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(N3S)=Sof(C11S)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(H9SC)=FVAR(4)
 Sof(N5T)=Sof(C19T)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(O6T)=Sof(C17T)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18T)=Sof(C20T)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(5)
 Sof(N5S)=Sof(O6S)=Sof(C17S)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18S)=Sof(C19S)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20S)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(5)
 Sof(C5A)=Sof(H5A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(C4A)=Sof(C7A)=Sof(H7A)=
 Sof(C6A)=Sof(H6A)=1-FVAR(6)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=FVAR(6)
 Sof(H23)=1-FVAR(7)
 Sof(C2M)=Sof(H2MA)=Sof(H2MB)=Sof(H2MC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=
 FVAR(7)
 Fixed Sof: O7S(0.5) C22S(0.33) N8S(0.33) C21S(0.33) H21A(0.33) H21B(0.33)
 H21C(0.33) O8S(0.33) C24S(0.33) H24A(0.33) H24B(0.33) H24C(0.33) O9S(0.2)
 C23S(0.33) H23A(0.33) H23B(0.33) H23C(0.33) O10S(0.25)
 Fixed Uiso: C2M(0.08) C1M(0.08)
7.a Fixed occupancy and ADP/Uiso:
 H2SA, H2SB
7.b Riding coordinates:
 C23(H23), C29(H29), C49(H49)
7.c Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
7.d Me refined with riding coordinates:
 C12S(H12A,H12B,H12C), C13S(H13A,H13B,H13C), C16S(H16A,H16B,H16C), C5S(H5SA,
 H5SB,H5SC), C8S(H8SA,H8SB,H8SC), C7S(H7SA,H7SB,H7SC), C15S(H15A,H15B,H15C),
 C17S(H17A,H17B,H17C), C19S(H19A,H19B,H19C), C20S(H20A,H20B,H20C), C11S(H11A,
 H11B,H11C), C9S(H9SA,H9SB,H9SC), C13T(H13D,H13E,H13F), C15T(H15D,H15E,H15F),
 C16T(H16D,H16E,H16F), C12T(H12D,H12E,H12F), C11T(H11D,H11E,H11F), C9T(H9TA,
 H9TB,H9TC), C8T(H8TA,H8TB,H8TC), C5T(H5TA,H5TB,H5TC), C7T(H7TA,H7TB,H7TC),
 C19T(H19D,H19E,H19F), C17T(H17D,H17E,H17F), C20T(H20D,H20E,H20F), C21S(H21A,
 H21B,H21C), C24S(H24A,H24B,H24C), C23S(H23A,H23B,H23C)
7.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C16(H16), C17(H17), C21(H21), C22(H22), C25(H25),
 C30(H30), C31(H31), C33(H33), C42(H42), C43(H43), C47(H47), C48(H48), C51(H51),
  C5A(H5A), C3A(H3A), C7A(H7A), C6A(H6A)
7.f Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C3M(H3MA,H3MB,H3MC), C3S(H3SA,H3SB,H3SC), C4M(H4MA,H4MB,
 H4MC), C4S(H4SA,H4SB,H4SC), C2M(H2MA,H2MB,H2MC), C1M(H1MA,H1MB,H1MC)
;
_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 0.34962(3) 0.06095(3) 0.74137(2) 0.0458(2) Uani 1 1 d . . . . .
Cu2 Cu 0.40149(2) 0.04078(3) 0.64799(2) 0.0419(2) Uani 1 1 d . . . . .
O4S O 1.0176(5) 0.1800(8) 0.5512(4) 0.087(3) Uiso 0.512(16) 1 d D . P A 1
O1 O 0.44100(16) 0.0990(2) 0.76299(13) 0.0680(8) Uani 1 1 d . . . . .
O1S O 0.31278(17) 0.08712(19) 0.81752(12) 0.0631(7) Uani 1 1 d . U . . .
O2 O 0.48591(14) 0.0791(2) 0.68497(12) 0.0596(7) Uani 1 1 d . . . . .
O2S O 0.44015(16) 0.0251(2) 0.57082(12) 0.0586(7) Uani 1 1 d D . . . .
H2SA H 0.4084(18) 0.026(3) 0.5444(14) 0.070 Uiso 1 1 d D U . . .
H2SB H 0.4690(19) 0.056(3) 0.5557(18) 0.070 Uiso 1 1 d D U . . .
O3 O 0.37036(16) 0.15136(17) 0.63552(12) 0.0607(7) Uani 1 1 d . . . . .
O4 O 0.32379(18) 0.16629(17) 0.71328(13) 0.0658(8) Uani 1 1 d . . . . .
O5 O 0.68941(14) -0.0045(2) 0.37546(12) 0.0619(7) Uani 1 1 d . . . . .
O6 O 0.73292(15) -0.0181(2) 0.29616(12) 0.0621(7) Uani 1 1 d . . . . .
O7 O 0.57676(17) 0.06574(17) 0.32219(13) 0.0618(8) Uani 1 1 d . . . . .
O8 O 0.61858(16) 0.04728(16) 0.24291(12) 0.0556(7) Uani 1 1 d . . . . .
O9 O 0.7707(2) 0.0137(2) 0.7373(2) 0.0895(12) Uani 1 1 d . . . . .
O10 O 0.7102(3) 0.2630(3) 0.6855(2) 0.1126(17) Uani 1 1 d . . . . .
O11 O 0.91012(18) -0.0301(2) 0.54045(16) 0.0728(9) Uani 1 1 d . . . . .
O12 O 0.8390(3) 0.2171(3) 0.48650(18) 0.1065(16) Uani 1 1 d . . . . .
O13 O 0.45022(18) 0.4203(2) 0.56795(13) 0.0718(9) Uani 1 1 d . . . . .
O14 O 0.23975(17) 0.3995(3) 0.48413(15) 0.0828(11) Uani 1 1 d . . . . .
O15 O 0.57078(16) 0.3606(3) 0.37209(15) 0.0838(12) Uani 1 1 d . . . . .
O16 O 0.36431(14) 0.3225(2) 0.28652(12) 0.0642(8) Uani 1 1 d . . . . .
N1 N 0.73166(17) 0.1404(2) 0.71811(16) 0.0613(9) Uani 1 1 d . . . . .
N1S N 0.2792(3) 0.2085(5) 0.8432(3) 0.131(2) Uani 1 1 d . U . . .
N2 N 0.87811(18) 0.0897(2) 0.50182(16) 0.0595(8) Uani 1 1 d . . . . .
N3 N 0.3366(2) 0.4064(2) 0.53631(14) 0.0586(8) Uani 1 1 d . . . . .
N4 N 0.47456(14) 0.33725(18) 0.31783(12) 0.0448(6) Uani 1 1 d . . . . .
C1 C 0.4882(2) 0.0974(2) 0.73401(16) 0.0506(8) Uani 1 1 d . . . . .
C1S C 0.3531(5) 0.2265(6) 0.8570(4) 0.139(3) Uani 1 1 d . U . . .
H1SA H 0.358711 0.250344 0.892853 0.209 Uiso 1 1 calc R U . . .
H1SB H 0.369282 0.263827 0.830630 0.209 Uiso 1 1 calc R U . . .
H1SC H 0.379160 0.176920 0.856468 0.209 Uiso 1 1 calc R U . . .
C2 C 0.5552(4) 0.1104(4) 0.7619(3) 0.0490(11) Uiso 0.643(8) 1 d . . P B 1
O3S O 0.2709(10) 0.1434(13) 0.3988(6) 0.175(8) Uiso 0.435(10) 1 d D . P C 1
O5S O 0.4588(3) 0.4948(3) 0.2548(3) 0.0506(15) Uiso 0.506(11) 1 d D . P D 1
N4S N 0.4729(5) 0.6283(5) 0.2604(4) 0.087(3) Uiso 0.506(11) 1 d D . P D 1
C10S C 1.0711(6) 0.1951(9) 0.5301(5) 0.089(4) Uiso 0.512(16) 1 d D . P A 1
N2S N 0.3620(5) 0.1013(8) 0.3388(4) 0.094(4) Uiso 0.435(10) 1 d D . P C 1
C6S C 0.3074(4) 0.1311(6) 0.3608(3) 0.055(2) Uiso 0.435(10) 1 d D . P C 1
C12S C 1.1364(11) 0.1663(19) 0.5587(12) 0.162(11) Uiso 0.512(16) 1 d D . P A 1
H12A H 1.174329 0.181956 0.538028 0.243 Uiso 0.512(16) 1 calc R U P A 1
H12B H 1.141724 0.190271 0.594466 0.243 Uiso 0.512(16) 1 calc R U P A 1
H12C H 1.135302 0.108085 0.561950 0.243 Uiso 0.512(16) 1 calc R U P A 1
C13S C 0.5681(5) 0.5494(7) 0.2912(5) 0.055(3) Uiso 0.506(11) 1 d D . P D 1
H13A H 0.585926 0.603630 0.295855 0.082 Uiso 0.506(11) 1 calc R U P D 1
H13B H 0.568469 0.522969 0.326159 0.082 Uiso 0.506(11) 1 calc R U P D 1
H13C H 0.596115 0.519240 0.267638 0.082 Uiso 0.506(11) 1 calc R U P D 1
C14S C 0.4956(4) 0.5532(4) 0.2659(4) 0.067(3) Uiso 0.506(11) 1 d D . P D 1
C16S C 0.5208(7) 0.6961(8) 0.2668(7) 0.098(4) Uiso 0.506(11) 1 d D . P D 1
H16A H 0.496148 0.746424 0.261484 0.147 Uiso 0.506(11) 1 calc R U P D 1
H16B H 0.543429 0.694990 0.302874 0.147 Uiso 0.506(11) 1 calc R U P D 1
H16C H 0.554413 0.691677 0.240110 0.147 Uiso 0.506(11) 1 calc R U P D 1
C2S C 0.2679(3) 0.1384(4) 0.8222(3) 0.1005(16) Uani 1 1 d . U . . .
C5S C 0.2773(9) 0.1568(12) 0.3047(5) 0.099(3) Uiso 0.435(10) 1 d D . P C 1
H5SA H 0.309426 0.144769 0.277835 0.149 Uiso 0.435(10) 1 calc R U P C 1
H5SB H 0.235259 0.127593 0.295912 0.149 Uiso 0.435(10) 1 calc R U P C 1
H5SC H 0.268046 0.214181 0.304662 0.149 Uiso 0.435(10) 1 calc R U P C 1
C3 C 0.6093(4) 0.1184(5) 0.7304(3) 0.0465(11) Uiso 0.643(8) 1 d . . P B 1
H3 H 0.602005 0.115721 0.692442 0.056 Uiso 0.643(8) 1 calc R U P B 1
C8S C 0.4173(8) 0.0621(11) 0.3699(6) 0.096(5) Uiso 0.435(10) 1 d D . P C 1
H8SA H 0.451384 0.045188 0.345766 0.144 Uiso 0.435(10) 1 calc R U P C 1
H8SB H 0.437593 0.099301 0.396573 0.144 Uiso 0.435(10) 1 calc R U P C 1
H8SC H 0.400187 0.015290 0.388067 0.144 Uiso 0.435(10) 1 calc R U P C 1
C7S C 0.3761(4) 0.0997(6) 0.2816(3) 0.120(3) Uiso 0.435(10) 1 d D . P C 1
H7SA H 0.419818 0.074146 0.277783 0.179 Uiso 0.435(10) 1 calc R U P C 1
H7SB H 0.340760 0.069420 0.261205 0.179 Uiso 0.435(10) 1 calc R U P C 1
H7SC H 0.377144 0.154326 0.267769 0.179 Uiso 0.435(10) 1 calc R U P C 1
C3M C 0.2509(8) 0.3001(8) 0.7365(6) 0.060(4) Uani 0.302(12) 1 d . . P E 2
H3MA H 0.289209 0.303305 0.763332 0.090 Uiso 0.302(12) 1 calc R U P E 2
H3MB H 0.231654 0.246345 0.736626 0.090 Uiso 0.302(12) 1 calc R U P E 2
H3MC H 0.216567 0.339040 0.745224 0.090 Uiso 0.302(12) 1 calc R U P E 2
C3S C 0.1958(4) 0.1245(6) 0.8016(4) 0.129(3) Uani 1 1 d . U . . .
H3SA H 0.194654 0.088525 0.770661 0.194 Uiso 1 1 calc R U . . .
H3SB H 0.175009 0.175524 0.790761 0.194 Uiso 1 1 calc R U . . .
H3SC H 0.170999 0.100513 0.829994 0.194 Uiso 1 1 calc R U . . .
C4 C 0.6727(4) 0.1301(5) 0.7529(3) 0.0556(13) Uiso 0.643(8) 1 d . . P B 1
C4M C 0.5767(6) 0.1372(7) 0.1526(4) 0.045(3) Uani 0.302(12) 1 d . . P E 2
H4MA H 0.559644 0.082915 0.156738 0.068 Uiso 0.302(12) 1 calc R U P E 2
H4MB H 0.625584 0.135548 0.149998 0.068 Uiso 0.302(12) 1 calc R U P E 2
H4MC H 0.555202 0.161083 0.119918 0.068 Uiso 0.302(12) 1 calc R U P E 2
C4S C 0.2328(6) 0.2739(7) 0.8497(6) 0.167(4) Uani 1 1 d . U . . .
H4SA H 0.258245 0.322399 0.859514 0.250 Uiso 1 1 calc R U . . .
H4SB H 0.203030 0.260787 0.878016 0.250 Uiso 1 1 calc R U . . .
H4SC H 0.205754 0.282704 0.815896 0.250 Uiso 1 1 calc R U . . .
C5 C 0.6842(5) 0.1310(6) 0.8073(4) 0.0735(18) Uiso 0.643(8) 1 d . . P B 1
H5 H 0.728917 0.134683 0.823147 0.088 Uiso 0.643(8) 1 calc R U P B 1
C6 C 0.6304(5) 0.1264(6) 0.8392(4) 0.081(2) Uiso 0.643(8) 1 d . . P B 1
H6 H 0.637618 0.132726 0.876928 0.097 Uiso 0.643(8) 1 calc R U P B 1
C7 C 0.5656(4) 0.1126(6) 0.8161(3) 0.0675(16) Uiso 0.643(8) 1 d . . P B 1
C8 C 0.7765(2) 0.0776(3) 0.7140(2) 0.0658(11) Uani 1 1 d . . . . .
C9 C 0.7469(3) 0.2050(3) 0.6891(2) 0.0759(13) Uani 1 1 d . . . . .
C10 C 0.83068(19) 0.1022(3) 0.67869(18) 0.0572(9) Uani 1 1 d . . . . .
H10 H 0.875429 0.101373 0.699578 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8122(3) 0.1874(3) 0.6626(2) 0.0680(11) Uani 1 1 d . . . . .
H11 H 0.848501 0.225185 0.675830 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7997(3) 0.1930(3) 0.6003(2) 0.0686(11) Uani 1 1 d . . . . .
H12 H 0.784279 0.247298 0.588291 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8678(3) 0.1697(3) 0.5781(2) 0.0687(12) Uani 1 1 d . . . . .
H13 H 0.903615 0.208945 0.590090 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8883(2) 0.0864(3) 0.5956(2) 0.0629(10) Uani 1 1 d . . . . .
H14 H 0.932472 0.087738 0.617406 0.076 Uiso 1 1 calc R U . . .
C15 C 0.8329(2) 0.0495(3) 0.6290(2) 0.0589(10) Uani 1 1 d . . . . .
H15 H 0.843562 -0.007165 0.638949 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7670(2) 0.0560(3) 0.5966(2) 0.0599(10) Uani 1 1 d . . . . .
H16 H 0.740185 0.010678 0.586802 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7490(2) 0.1284(3) 0.58269(19) 0.0644(11) Uani 1 1 d . . . . .
H17 H 0.707441 0.139980 0.563105 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8949(2) 0.0400(3) 0.5448(2) 0.0620(10) Uani 1 1 d . . . . .
C19 C 0.8601(3) 0.1657(3) 0.5167(2) 0.0742(13) Uani 1 1 d . . . . .
C20 C 0.8731(2) 0.0632(3) 0.44712(19) 0.0584(10) Uani 1 1 d . . . . .
C21 C 0.9312(2) 0.0534(4) 0.4202(3) 0.0776(15) Uani 1 1 d . . . . .
H21 H 0.974245 0.064753 0.437437 0.093 Uiso 1 1 calc R U . . .
C22 C 0.9250(3) 0.0266(5) 0.3673(2) 0.0866(17) Uani 1 1 d . . . . .
H22 H 0.964224 0.020093 0.348196 0.104 Uiso 1 1 calc R U . . .
C23 C 0.8633(2) 0.0096(3) 0.3424(2) 0.0694(12) Uani 1 1 d . . . . .
H23 H 0.861144 -0.008323 0.306546 0.083 Uiso 0.795(9) 1 d R U P F 2
C24 C 0.80480(19) 0.0191(2) 0.36982(16) 0.0508(8) Uani 1 1 d . . . . .
C25 C 0.81016(19) 0.0461(2) 0.42309(16) 0.0503(8) Uani 1 1 d . . . . .
H25 H 0.771036 0.052515 0.442327 0.060 Uiso 1 1 calc R U . . .
C26 C 0.73738(18) -0.0022(2) 0.34489(15) 0.0471(7) Uani 1 1 d . . . . .
C27 C 0.33820(18) 0.1903(2) 0.66780(16) 0.0484(8) Uani 1 1 d . . . . .
C28 C 0.31454(18) 0.2719(2) 0.65090(16) 0.0484(8) Uani 1 1 d . . . . .
C29 C 0.2742(2) 0.3181(3) 0.68221(19) 0.0623(10) Uani 1 1 d . . . . .
H29 H 0.260875 0.300108 0.715476 0.075 Uiso 0.698(12) 1 d R U P E 1
C30 C 0.2541(3) 0.3938(3) 0.6644(2) 0.0713(13) Uani 1 1 d . . . . .
H30 H 0.226838 0.425534 0.685783 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2732(3) 0.4234(3) 0.6162(2) 0.0653(11) Uani 1 1 d . . . . .
H31 H 0.259027 0.474805 0.604102 0.078 Uiso 1 1 calc R U . . .
C32 C 0.3136(2) 0.3765(2) 0.58561(16) 0.0522(8) Uani 1 1 d . . . . .
C33 C 0.33384(19) 0.3009(2) 0.60260(16) 0.0496(8) Uani 1 1 d . . . . .
H33 H 0.360915 0.269279 0.581091 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4056(2) 0.4256(3) 0.53230(17) 0.0593(10) Uani 1 1 d . . . . .
C35 C 0.2993(2) 0.4137(3) 0.48970(18) 0.0609(10) Uani 1 1 d . . . . .
C36 C 0.4125(3) 0.4515(2) 0.47535(18) 0.0610(11) Uani 1 1 d . . . . .
H36 H 0.427189 0.508441 0.474380 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3446(3) 0.4422(3) 0.44695(18) 0.0654(12) Uani 1 1 d . . . . .
H37 H 0.328218 0.494321 0.431533 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3465(2) 0.3779(3) 0.40212(17) 0.0595(10) Uani 1 1 d . . . . .
H38 H 0.300689 0.367064 0.384526 0.071 Uiso 1 1 calc R U . . .
C39 C 0.3954(2) 0.4120(2) 0.36176(16) 0.0555(9) Uani 1 1 d . . . . .
H39 H 0.377745 0.463522 0.346265 0.067 Uiso 1 1 calc R U . . .
C40 C 0.4640(2) 0.4240(2) 0.39028(17) 0.0587(10) Uani 1 1 d . . . . .
H40 H 0.477608 0.481277 0.388371 0.070 Uiso 1 1 calc R U . . .
C41 C 0.4646(2) 0.3970(3) 0.44929(17) 0.0586(10) Uani 1 1 d . . . . .
H41 H 0.510459 0.401117 0.468153 0.070 Uiso 1 1 calc R U . . .
C42 C 0.4375(2) 0.3147(3) 0.45067(17) 0.0547(9) Uani 1 1 d . . . . .
H42 H 0.462321 0.272428 0.467967 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3782(2) 0.3036(2) 0.42699(17) 0.0552(9) Uani 1 1 d . . . . .
H43 H 0.356571 0.253045 0.425410 0.066 Uiso 1 1 calc R U . . .
C44 C 0.40610(19) 0.3518(2) 0.31704(15) 0.0492(8) Uani 1 1 d . . . . .
C45 C 0.5115(2) 0.3725(3) 0.36065(17) 0.0575(9) Uani 1 1 d . . . . .
C46 C 0.50421(17) 0.2869(2) 0.27949(15) 0.0463(7) Uani 1 1 d . . . . .
C47 C 0.5047(2) 0.3133(3) 0.22663(17) 0.0617(10) Uani 1 1 d . . . . .
H47 H 0.487120 0.364241 0.216566 0.074 Uiso 1 1 calc R U . . .
C48 C 0.5312(3) 0.2643(3) 0.18926(19) 0.0741(14) Uani 1 1 d . . . . .
H48 H 0.530237 0.280797 0.152860 0.089 Uiso 1 1 calc R U . . .
C49 C 0.5596(3) 0.1904(3) 0.2041(2) 0.0683(12) Uani 1 1 d . . . . .
H49 H 0.576914 0.157525 0.177743 0.082 Uiso 0.698(12) 1 d R U P E 1
C50 C 0.55989(19) 0.1665(2) 0.25719(17) 0.0518(8) Uani 1 1 d . . . . .
C51 C 0.53083(17) 0.2150(2) 0.29496(15) 0.0456(7) Uani 1 1 d . . . . .
H51 H 0.529708 0.197832 0.331102 0.055 Uiso 1 1 calc R U . . .
C52 C 0.58715(17) 0.0869(2) 0.27578(15) 0.0463(7) Uani 1 1 d . . . . .
C15S C 0.4086(6) 0.6393(9) 0.2278(6) 0.085(2) Uiso 0.506(11) 1 d D . P D 1
H15A H 0.396923 0.696102 0.226460 0.128 Uiso 0.506(11) 1 calc R U P D 1
H15B H 0.413380 0.619704 0.191310 0.128 Uiso 0.506(11) 1 calc R U P D 1
H15C H 0.372884 0.609438 0.243943 0.128 Uiso 0.506(11) 1 calc R U P D 1
N5S N 0.5767(5) 0.2215(6) 0.5383(4) 0.091(2) Uiso 0.670(7) 1 d . . P G 1
N3S N 1.0773(9) 0.2222(11) 0.4808(6) 0.141(7) Uiso 0.512(16) 1 d D . P A 1
O6S O 0.5376(5) 0.1042(7) 0.4997(4) 0.130(3) Uiso 0.670(7) 1 d . . P G 1
C17S C 0.6203(11) 0.1943(14) 0.4609(9) 0.163(8) Uiso 0.670(7) 1 d . . P G 1
H17A H 0.640989 0.244929 0.472850 0.245 Uiso 0.670(7) 1 calc R U P G 1
H17B H 0.655517 0.154221 0.457433 0.245 Uiso 0.670(7) 1 calc R U P G 1
H17C H 0.595175 0.201974 0.426155 0.245 Uiso 0.670(7) 1 calc R U P G 1
C18S C 0.5739(6) 0.1671(7) 0.5006(5) 0.097(3) Uiso 0.670(7) 1 d . . P G 1
C19S C 0.6080(6) 0.2879(7) 0.5514(5) 0.101(3) Uiso 0.670(7) 1 d . . P G 1
H19A H 0.592191 0.308076 0.585069 0.151 Uiso 0.670(7) 1 calc R U P G 1
H19B H 0.656589 0.277994 0.555919 0.151 Uiso 0.670(7) 1 calc R U P G 1
H19C H 0.598680 0.327514 0.522968 0.151 Uiso 0.670(7) 1 calc R U P G 1
C20S C 0.5293(7) 0.2010(9) 0.5797(6) 0.122(4) Uiso 0.670(7) 1 d . . P G 1
H20A H 0.505919 0.151145 0.569802 0.183 Uiso 0.670(7) 1 calc R U P G 1
H20B H 0.554608 0.194354 0.614556 0.183 Uiso 0.670(7) 1 calc R U P G 1
H20C H 0.496278 0.243935 0.582154 0.183 Uiso 0.670(7) 1 calc R U P G 1
C11S C 1.1382(16) 0.234(3) 0.4513(16) 0.25(2) Uiso 0.512(16) 1 d D . P A 1
H11A H 1.125263 0.254988 0.415519 0.382 Uiso 0.512(16) 1 calc R U P A 1
H11B H 1.168368 0.271680 0.470890 0.382 Uiso 0.512(16) 1 calc R U P A 1
H11C H 1.161271 0.182688 0.448040 0.382 Uiso 0.512(16) 1 calc R U P A 1
C9S C 1.0088(11) 0.241(2) 0.4581(12) 0.167(11) Uiso 0.512(16) 1 d D . P A 1
H9SA H 1.011035 0.261316 0.421465 0.251 Uiso 0.512(16) 1 calc R U P A 1
H9SB H 0.981191 0.192559 0.457323 0.251 Uiso 0.512(16) 1 calc R U P A 1
H9SC H 0.988733 0.281488 0.480218 0.251 Uiso 0.512(16) 1 calc R U P A 1
N4T N 0.5134(4) 0.6056(5) 0.2762(3) 0.068(2) Uiso 0.494(11) 1 d D . P D 2
C14T C 0.4579(4) 0.5692(4) 0.2534(3) 0.056(2) Uiso 0.494(11) 1 d D . P D 2
O5T O 0.4595(4) 0.5022(5) 0.2312(4) 0.079(2) Uiso 0.494(11) 1 d D . P D 2
C13T C 0.5676(10) 0.5548(14) 0.3003(10) 0.112(9) Uiso 0.494(11) 1 d D . P D 2
H13D H 0.604609 0.588357 0.315325 0.168 Uiso 0.494(11) 1 calc R U P D 2
H13E H 0.550220 0.522460 0.328950 0.168 Uiso 0.494(11) 1 calc R U P D 2
H13F H 0.584119 0.519644 0.272815 0.168 Uiso 0.494(11) 1 calc R U P D 2
C15T C 0.3963(6) 0.6213(9) 0.2394(6) 0.085(2) Uiso 0.494(11) 1 d D . P D 2
H15D H 0.400901 0.671770 0.259166 0.128 Uiso 0.494(11) 1 calc R U P D 2
H15E H 0.392618 0.632166 0.200819 0.128 Uiso 0.494(11) 1 calc R U P D 2
H15F H 0.355685 0.593491 0.249376 0.128 Uiso 0.494(11) 1 calc R U P D 2
C16T C 0.5094(8) 0.6889(7) 0.2948(7) 0.099(4) Uiso 0.494(11) 1 d D . P D 2
H16D H 0.553721 0.706048 0.310230 0.148 Uiso 0.494(11) 1 calc R U P D 2
H16E H 0.495169 0.723447 0.264484 0.148 Uiso 0.494(11) 1 calc R U P D 2
H16F H 0.476612 0.692594 0.322198 0.148 Uiso 0.494(11) 1 calc R U P D 2
C10T C 1.0517(6) 0.2132(10) 0.5133(5) 0.092(4) Uiso 0.488(16) 1 d D . P A 2
C12T C 1.1477(9) 0.1783(11) 0.5750(6) 0.092(4) Uiso 0.488(16) 1 d D . P A 2
H12D H 1.196916 0.176703 0.574686 0.138 Uiso 0.488(16) 1 calc R U P A 2
H12E H 1.134931 0.214927 0.603080 0.138 Uiso 0.488(16) 1 calc R U P A 2
H12F H 1.130780 0.124747 0.582133 0.138 Uiso 0.488(16) 1 calc R U P A 2
N3T N 1.1184(6) 0.2062(8) 0.5224(5) 0.102(5) Uiso 0.488(16) 1 d D . P A 2
O4T O 1.0160(7) 0.2086(12) 0.5517(6) 0.122(5) Uiso 0.488(16) 1 d D . P A 2
C11T C 1.1676(9) 0.2123(13) 0.4805(7) 0.121(6) Uiso 0.488(16) 1 d D . P A 2
H11D H 1.213328 0.205101 0.496915 0.181 Uiso 0.488(16) 1 calc R U P A 2
H11E H 1.157932 0.170878 0.453327 0.181 Uiso 0.488(16) 1 calc R U P A 2
H11F H 1.163759 0.264941 0.463482 0.181 Uiso 0.488(16) 1 calc R U P A 2
C9T C 1.0327(13) 0.2217(15) 0.4532(6) 0.121(6) Uiso 0.488(16) 1 d D . P A 2
H9TA H 1.073780 0.223642 0.433815 0.181 Uiso 0.488(16) 1 calc R U P A 2
H9TB H 1.005290 0.175955 0.440740 0.181 Uiso 0.488(16) 1 calc R U P A 2
H9TC H 1.006987 0.270985 0.446654 0.181 Uiso 0.488(16) 1 calc R U P A 2
C6T C 0.3545(5) 0.1007(7) 0.3754(3) 0.085(3) Uiso 0.565(10) 1 d D . P C 2
O3T O 0.3147(3) 0.1212(4) 0.4107(2) 0.0665(17) Uiso 0.565(10) 1 d D . P C 2
N2T N 0.3326(5) 0.1232(7) 0.3246(3) 0.099(3) Uiso 0.565(10) 1 d D . P C 2
C8T C 0.4193(5) 0.0589(7) 0.3929(5) 0.084(3) Uiso 0.565(10) 1 d D . P C 2
H8TA H 0.444283 0.047088 0.361377 0.126 Uiso 0.565(10) 1 calc R U P C 2
H8TB H 0.446632 0.093316 0.417492 0.126 Uiso 0.565(10) 1 calc R U P C 2
H8TC H 0.409252 0.008994 0.411082 0.126 Uiso 0.565(10) 1 calc R U P C 2
C5T C 0.2652(6) 0.1647(9) 0.3251(5) 0.099(3) Uiso 0.565(10) 1 d D . P C 2
H5TA H 0.249944 0.180538 0.288514 0.149 Uiso 0.565(10) 1 calc R U P C 2
H5TB H 0.232227 0.128255 0.339192 0.149 Uiso 0.565(10) 1 calc R U P C 2
H5TC H 0.269751 0.212147 0.347962 0.149 Uiso 0.565(10) 1 calc R U P C 2
C7T C 0.3761(4) 0.0997(6) 0.2816(3) 0.120(3) Uiso 0.565(10) 1 d D . P C 2
H7TA H 0.356017 0.118515 0.246928 0.179 Uiso 0.565(10) 1 calc R U P C 2
H7TB H 0.420844 0.123498 0.288507 0.179 Uiso 0.565(10) 1 calc R U P C 2
H7TC H 0.380240 0.041440 0.280795 0.179 Uiso 0.565(10) 1 calc R U P C 2
N5T N 0.5998(6) 0.2179(6) 0.5018(4) 0.067(3) Uiso 0.330(7) 1 d D . P G 2
C19T C 0.6344(8) 0.2934(8) 0.5089(7) 0.078(4) Uiso 0.330(7) 1 d D . P G 2
H19D H 0.660985 0.303520 0.478094 0.117 Uiso 0.330(7) 1 calc R U P G 2
H19E H 0.601370 0.336207 0.511816 0.117 Uiso 0.330(7) 1 calc R U P G 2
H19F H 0.664444 0.291621 0.541754 0.117 Uiso 0.330(7) 1 calc R U P G 2
O6T O 0.5451(10) 0.1225(9) 0.5420(8) 0.130(3) Uiso 0.330(7) 1 d D . P G 2
C17T C 0.6145(7) 0.1707(9) 0.4547(5) 0.055(3) Uiso 0.330(7) 1 d D . P G 2
H17D H 0.643981 0.201214 0.432530 0.083 Uiso 0.330(7) 1 calc R U P G 2
H17E H 0.636968 0.120998 0.466377 0.083 Uiso 0.330(7) 1 calc R U P G 2
H17F H 0.572324 0.158204 0.433730 0.083 Uiso 0.330(7) 1 calc R U P G 2
C18T C 0.5614(8) 0.1965(8) 0.5414(5) 0.063(4) Uiso 0.330(7) 1 d D . P G 2
C20T C 0.5577(16) 0.2463(15) 0.5921(8) 0.122(4) Uiso 0.330(7) 1 d D . P G 2
H20D H 0.571638 0.301177 0.584968 0.183 Uiso 0.330(7) 1 calc R U P G 2
H20E H 0.511378 0.246407 0.602971 0.183 Uiso 0.330(7) 1 calc R U P G 2
H20F H 0.587759 0.223522 0.620836 0.183 Uiso 0.330(7) 1 calc R U P G 2
O7S O 0.6532(5) 0.4234(6) 0.4573(4) 0.095(2) Uiso 0.5 1 d . . P . .
C22S C 0.8012(5) 0.4043(9) 0.5412(4) 0.066(3) Uiso 0.33 1 d D U P H 1
N8S N 0.8322(8) 0.4110(12) 0.5895(5) 0.102(4) Uiso 0.33 1 d D U P H 1
C21S C 0.8310(9) 0.4126(11) 0.4879(5) 0.079(4) Uiso 0.33 1 d D U P H 1
H21A H 0.880009 0.417872 0.493445 0.118 Uiso 0.33 1 calc R U P H 1
H21B H 0.819940 0.365321 0.465951 0.118 Uiso 0.33 1 calc R U P H 1
H21C H 0.812368 0.460168 0.469415 0.118 Uiso 0.33 1 calc R U P H 1
O8S O 0.7392(5) 0.3967(8) 0.5446(5) 0.080(3) Uiso 0.33 1 d D U P H 1
C24S C 0.7920(11) 0.4142(17) 0.6364(8) 0.115(6) Uiso 0.33 1 d D U P H 1
H24A H 0.822076 0.419179 0.669054 0.172 Uiso 0.33 1 calc R U P H 1
H24B H 0.761693 0.460243 0.633379 0.172 Uiso 0.33 1 calc R U P H 1
H24C H 0.765443 0.365151 0.638232 0.172 Uiso 0.33 1 calc R U P H 1
O9S O 0.3183(13) 0.0579(17) 0.5104(11) 0.102(7) Uiso 0.2 1 d . . P I 1
C23S C 0.9037(8) 0.404(2) 0.6068(11) 0.134(7) Uiso 0.33 1 d D U P H 1
H23A H 0.909835 0.412729 0.645664 0.201 Uiso 0.33 1 calc R U P H 1
H23B H 0.920062 0.351328 0.597905 0.201 Uiso 0.33 1 calc R U P H 1
H23C H 0.929117 0.445007 0.588485 0.201 Uiso 0.33 1 calc R U P H 1
C5A C 0.6876(8) 0.1735(11) 0.8002(7) 0.0735(18) Uiso 0.357(8) 1 d . . P B 2
H5A H 0.730571 0.189198 0.815539 0.088 Uiso 0.357(8) 1 calc R U P B 2
C3A C 0.6172(7) 0.1262(9) 0.7220(6) 0.0465(11) Uiso 0.357(8) 1 d . . P B 2
H3A H 0.612172 0.109340 0.685658 0.056 Uiso 0.357(8) 1 calc R U P B 2
C2A C 0.5605(7) 0.1273(8) 0.7533(5) 0.0490(11) Uiso 0.357(8) 1 d . . P B 2
C4A C 0.6793(7) 0.1492(9) 0.7439(6) 0.0556(13) Uiso 0.357(8) 1 d . . P B 2
C7A C 0.5693(7) 0.1501(11) 0.8096(6) 0.0675(16) Uiso 0.357(8) 1 d . . P B 2
H7A H 0.531939 0.148703 0.831205 0.081 Uiso 0.357(8) 1 calc R U P B 2
C6A C 0.6315(9) 0.1735(12) 0.8315(7) 0.081(2) Uiso 0.357(8) 1 d . . P B 2
H6A H 0.636697 0.189830 0.867992 0.097 Uiso 0.357(8) 1 calc R U P B 2
C2M C 0.8652(15) -0.0288(19) 0.2934(12) 0.080 Uiso 0.205(9) 1 d . U P F 1
H2MA H 0.912132 -0.034410 0.284404 0.120 Uiso 0.205(9) 1 calc R U P F 1
H2MB H 0.840183 0.002531 0.265512 0.120 Uiso 0.205(9) 1 calc R U P F 1
H2MC H 0.844739 -0.081787 0.295552 0.120 Uiso 0.205(9) 1 calc R U P F 1
C1M C 0.5090(15) 0.1052(18) 0.8555(12) 0.080 Uiso 0.205(9) 1 d . U P B 1
H1MA H 0.473288 0.143763 0.845523 0.120 Uiso 0.205(9) 1 calc R U P F 1
H1MB H 0.527659 0.116100 0.892076 0.120 Uiso 0.205(9) 1 calc R U P F 1
H1MC H 0.490404 0.051097 0.853602 0.120 Uiso 0.205(9) 1 calc R U P F 1
O10S O 0.3499(18) 0.010(2) 0.4990(15) 0.165(11) Uiso 0.25 1 d . . P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 82.67(9) . . ?
O1 Cu1 O1S 93.32(13) . . ?
O1 Cu1 O6 166.77(12) . 3_656 ?
O1S Cu1 Cu2 174.79(9) . . ?
O4 Cu1 Cu2 84.70(9) . . ?
O4 Cu1 O1 91.14(16) . . ?
O4 Cu1 O1S 92.08(13) . . ?
O4 Cu1 O6 88.24(16) . 3_656 ?
O6 Cu1 Cu2 84.11(8) 3_656 . ?
O6 Cu1 O1S 99.91(12) 3_656 . ?
O8 Cu1 Cu2 85.25(8) 3_656 . ?
O8 Cu1 O1 88.06(15) 3_656 . ?
O8 Cu1 O1S 97.97(12) 3_656 . ?
O8 Cu1 O4 169.94(12) 3_656 . ?
O8 Cu1 O6 90.25(15) 3_656 3_656 ?
O2 Cu2 Cu1 85.26(8) . . ?
O2 Cu2 O2S 96.51(12) . . ?
O2 Cu2 O3 90.89(15) . . ?
O2 Cu2 O7 87.75(15) . 3_656 ?
O2S Cu2 Cu1 177.99(9) . . ?
O3 Cu2 Cu1 83.17(8) . . ?
O3 Cu2 O2S 95.83(12) . . ?
O5 Cu2 Cu1 83.88(8) 3_656 . ?
O5 Cu2 O2 169.13(12) 3_656 . ?
O5 Cu2 O2S 94.35(12) 3_656 . ?
O5 Cu2 O3 88.38(15) 3_656 . ?
O5 Cu2 O7 90.29(16) 3_656 3_656 ?
O7 Cu2 Cu1 82.59(8) 3_656 . ?
O7 Cu2 O2S 98.41(12) 3_656 . ?
O7 Cu2 O3 165.76(12) 3_656 . ?
C1 O1 Cu1 124.2(3) . . ?
C2S O1S Cu1 121.1(4) . . ?
C1 O2 Cu2 120.4(3) . . ?
Cu2 O2S H2SA 113(3) . . ?
Cu2 O2S H2SB 127(4) . . ?
H2SA O2S H2SB 97(2) . . ?
C27 O3 Cu2 124.0(3) . . ?
C27 O4 Cu1 122.8(2) . . ?
C26 O5 Cu2 123.3(3) . 3_656 ?
C26 O6 Cu1 122.9(3) . 3_656 ?
C52 O7 Cu2 124.4(2) . 3_656 ?
C52 O8 Cu1 122.0(2) . 3_656 ?
C8 N1 C4 118.8(5) . . ?
C9 N1 C4 127.7(5) . . ?
C9 N1 C8 113.5(4) . . ?
C4A N1 C8 132.7(8) . . ?
C4A N1 C9 113.8(8) . . ?
C2S N1S C1S 114.1(7) . . ?
C2S N1S C4S 129.4(8) . . ?
C4S N1S C1S 116.1(7) . . ?
C18 N2 C19 113.6(4) . . ?
C18 N2 C20 123.4(4) . . ?
C19 N2 C20 122.7(4) . . ?
C34 N3 C32 120.6(4) . . ?
C35 N3 C32 126.0(4) . . ?
C35 N3 C34 113.3(4) . . ?
C44 N4 C45 113.8(3) . . ?
C44 N4 C46 123.1(3) . . ?
C45 N4 C46 123.0(3) . . ?
O1 C1 O2 127.1(4) . . ?
O1 C1 C2 115.0(4) . . ?
O1 C1 C2A 122.4(6) . . ?
O2 C1 C2 117.6(4) . . ?
O2 C1 C2A 110.2(6) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3 C2 C1 117.4(6) . . ?
C7 C2 C1 123.0(6) . . ?
C7 C2 C3 119.6(7) . . ?
C14S N4S C16S 119.9(9) . . ?
C14S N4S C15S 116.5(9) . . ?
C15S N4S C16S 119.1(11) . . ?
O4S C10S C12S 117.6(16) . . ?
O4S C10S N3S 127.0(15) . . ?
N3S C10S C12S 114.4(16) . . ?
C6S N2S C8S 123.5(11) . . ?
C6S N2S C7S 128.0(9) . . ?
C8S N2S C7S 108.5(9) . . ?
O3S C6S N2S 153.8(13) . . ?
O3S C6S C5S 115.7(11) . . ?
N2S C6S C5S 90.3(10) . . ?
C10S C12S H12A 109.5 . . ?
C10S C12S H12B 109.5 . . ?
C10S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
H13A C13S H13B 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C14S C13S H13A 109.5 . . ?
C14S C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
O5S C14S N4S 121.8(8) . . ?
O5S C14S C13S 125.6(8) . . ?
N4S C14S C13S 112.4(8) . . ?
N4S C16S H16A 109.5 . . ?
N4S C16S H16B 109.5 . . ?
N4S C16S H16C 109.5 . . ?
H16A C16S H16B 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
O1S C2S N1S 123.7(7) . . ?
O1S C2S C3S 122.0(6) . . ?
N1S C2S C3S 114.2(7) . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
N2S C8S H8SA 109.5 . . ?
N2S C8S H8SB 109.5 . . ?
N2S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N2S C7S H7SA 109.5 . . ?
N2S C7S H7SB 109.5 . . ?
N2S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C29 C3M H3MA 109.5 . . ?
C29 C3M H3MB 109.5 . . ?
C29 C3M H3MC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C3 C4 N1 120.8(6) . . ?
C3 C4 C5 120.0(7) . . ?
C5 C4 N1 119.1(7) . . ?
H4MA C4M H4MB 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
C49 C4M H4MA 109.5 . . ?
C49 C4M H4MB 109.5 . . ?
C49 C4M H4MC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(9) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(9) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.3(8) . . ?
C2 C7 C1M 124.3(13) . . ?
C6 C7 C1M 116.3(13) . . ?
O9 C8 N1 123.0(5) . . ?
O9 C8 C10 127.9(5) . . ?
N1 C8 C10 109.1(4) . . ?
O10 C9 N1 121.5(6) . . ?
O10 C9 C11 130.4(6) . . ?
N1 C9 C11 108.0(4) . . ?
C8 C10 H10 109.9 . . ?
C8 C10 C11 104.1(4) . . ?
C8 C10 C15 112.6(4) . . ?
C11 C10 H10 109.9 . . ?
C11 C10 C15 110.4(4) . . ?
C15 C10 H10 109.9 . . ?
C9 C11 H11 110.6 . . ?
C9 C11 C12 109.9(4) . . ?
C10 C11 C9 105.3(4) . . ?
C10 C11 H11 110.6 . . ?
C10 C11 C12 109.8(4) . . ?
C12 C11 H11 110.6 . . ?
C11 C12 H12 112.2 . . ?
C13 C12 C11 105.1(4) . . ?
C13 C12 H12 112.2 . . ?
C17 C12 C11 107.5(4) . . ?
C17 C12 H12 112.2 . . ?
C17 C12 C13 107.2(4) . . ?
C12 C13 H13 110.4 . . ?
C14 C13 C12 110.7(4) . . ?
C14 C13 H13 110.4 . . ?
C14 C13 C19 104.8(4) . . ?
C19 C13 C12 110.0(4) . . ?
C19 C13 H13 110.4 . . ?
C13 C14 H14 110.2 . . ?
C13 C14 C15 109.7(4) . . ?
C15 C14 H14 110.2 . . ?
C18 C14 C13 105.7(4) . . ?
C18 C14 H14 110.2 . . ?
C18 C14 C15 110.8(4) . . ?
C10 C15 C14 105.6(4) . . ?
C10 C15 H15 111.4 . . ?
C14 C15 H15 111.4 . . ?
C16 C15 C10 108.8(4) . . ?
C16 C15 C14 107.9(4) . . ?
C16 C15 H15 111.4 . . ?
C15 C16 H16 122.4 . . ?
C17 C16 C15 115.2(4) . . ?
C17 C16 H16 122.4 . . ?
C12 C17 H17 122.6 . . ?
C16 C17 C12 114.8(4) . . ?
C16 C17 H17 122.6 . . ?
O11 C18 N2 124.1(5) . . ?
O11 C18 C14 127.6(5) . . ?
N2 C18 C14 108.3(4) . . ?
O12 C19 N2 125.3(5) . . ?
O12 C19 C13 127.1(5) . . ?
N2 C19 C13 107.5(4) . . ?
C21 C20 N2 119.6(4) . . ?
C25 C20 N2 118.7(4) . . ?
C25 C20 C21 121.7(5) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.5(5) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 C2M 114.7(13) . . ?
C24 C23 H23 121.3 . . ?
C2M C23 C24 124.2(13) . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 C26 121.7(4) . . ?
C25 C24 C26 118.8(3) . . ?
C20 C25 C24 119.1(4) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
O5 C26 C24 116.9(3) . . ?
O6 C26 O5 125.5(4) . . ?
O6 C26 C24 117.6(3) . . ?
O3 C27 O4 125.2(4) . . ?
O3 C27 C28 117.4(3) . . ?
O4 C27 C28 117.4(3) . . ?
C29 C28 C27 122.1(4) . . ?
C33 C28 C27 117.9(3) . . ?
C33 C28 C29 120.1(4) . . ?
C28 C29 C3M 128.7(6) . . ?
C28 C29 H29 121.9 . . ?
C30 C29 C3M 111.8(6) . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 N3 120.4(4) . . ?
C33 C32 N3 118.6(3) . . ?
C33 C32 C31 121.0(4) . . ?
C28 C33 C32 119.8(3) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O13 C34 N3 126.2(4) . . ?
O13 C34 C36 127.1(4) . . ?
N3 C34 C36 106.6(4) . . ?
O14 C35 N3 124.0(4) . . ?
O14 C35 C37 127.3(5) . . ?
N3 C35 C37 108.7(4) . . ?
C34 C36 H36 110.2 . . ?
C34 C36 C41 109.6(4) . . ?
C37 C36 C34 106.3(4) . . ?
C37 C36 H36 110.2 . . ?
C37 C36 C41 110.4(3) . . ?
C41 C36 H36 110.2 . . ?
C35 C37 H37 110.6 . . ?
C35 C37 C38 109.5(4) . . ?
C36 C37 C35 105.1(4) . . ?
C36 C37 H37 110.6 . . ?
C36 C37 C38 110.3(3) . . ?
C38 C37 H37 110.6 . . ?
C37 C38 H38 111.9 . . ?
C37 C38 C39 105.0(4) . . ?
C39 C38 H38 111.9 . . ?
C43 C38 C37 107.8(3) . . ?
C43 C38 H38 111.9 . . ?
C43 C38 C39 107.9(3) . . ?
C38 C39 H39 110.5 . . ?
C40 C39 C38 109.2(3) . . ?
C40 C39 H39 110.5 . . ?
C40 C39 C44 105.3(3) . . ?
C44 C39 C38 110.8(4) . . ?
C44 C39 H39 110.5 . . ?
C39 C40 H40 110.1 . . ?
C39 C40 C41 111.0(3) . . ?
C39 C40 C45 105.6(3) . . ?
C41 C40 H40 110.1 . . ?
C45 C40 H40 110.1 . . ?
C45 C40 C41 109.8(4) . . ?
C36 C41 H41 112.0 . . ?
C40 C41 C36 105.5(4) . . ?
C40 C41 H41 112.0 . . ?
C42 C41 C36 106.4(3) . . ?
C42 C41 C40 108.5(3) . . ?
C42 C41 H41 112.0 . . ?
C41 C42 H42 121.8 . . ?
C43 C42 C41 116.4(4) . . ?
C43 C42 H42 121.8 . . ?
C38 C43 H43 122.9 . . ?
C42 C43 C38 114.2(4) . . ?
C42 C43 H43 122.9 . . ?
O16 C44 N4 125.3(4) . . ?
O16 C44 C39 127.6(4) . . ?
N4 C44 C39 107.1(3) . . ?
O15 C45 N4 124.5(4) . . ?
O15 C45 C40 127.7(4) . . ?
N4 C45 C40 107.8(3) . . ?
C47 C46 N4 118.5(3) . . ?
C51 C46 N4 120.1(3) . . ?
C51 C46 C47 121.4(4) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(4) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C4M 112.3(6) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C4M 127.9(6) . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 H49 121.5 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 C52 122.0(4) . . ?
C51 C50 C52 117.7(3) . . ?
C46 C51 C50 119.6(3) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
O7 C52 O8 125.5(3) . . ?
O7 C52 C50 117.5(3) . . ?
O8 C52 C50 116.9(3) . . ?
N4S C15S H15A 109.5 . . ?
N4S C15S H15B 109.5 . . ?
N4S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C18S N5S C20S 110.0(11) . . ?
C19S N5S C18S 140.4(11) . . ?
C19S N5S C20S 109.6(10) . . ?
C10S N3S C11S 130(2) . . ?
C10S N3S C9S 106.6(19) . . ?
C9S N3S C11S 123(2) . . ?
H17A C17S H17B 109.5 . . ?
H17A C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
C18S C17S H17A 109.5 . . ?
C18S C17S H17B 109.5 . . ?
C18S C17S H17C 109.5 . . ?
N5S C18S C17S 105.7(13) . . ?
O6S C18S N5S 125.7(12) . . ?
O6S C18S C17S 128.6(14) . . ?
N5S C19S H19A 109.5 . . ?
N5S C19S H19B 109.5 . . ?
N5S C19S H19C 109.5 . . ?
H19A C19S H19B 109.5 . . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
N5S C20S H20A 109.5 . . ?
N5S C20S H20B 109.5 . . ?
N5S C20S H20C 109.5 . . ?
H20A C20S H20B 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
N3S C11S H11A 109.5 . . ?
N3S C11S H11B 109.5 . . ?
N3S C11S H11C 109.5 . . ?
H11A C11S H11B 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N3S C9S H9SA 109.5 . . ?
N3S C9S H9SB 109.5 . . ?
N3S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C14T N4T C13T 117.7(13) . . ?
C14T N4T C16T 119.9(9) . . ?
C13T N4T C16T 118.3(13) . . ?
N4T C14T C15T 117.3(8) . . ?
O5T C14T N4T 123.0(8) . . ?
O5T C14T C15T 117.1(9) . . ?
N4T C13T H13D 109.5 . . ?
N4T C13T H13E 109.5 . . ?
N4T C13T H13F 109.5 . . ?
H13D C13T H13E 109.5 . . ?
H13D C13T H13F 109.5 . . ?
H13E C13T H13F 109.5 . . ?
C14T C15T H15D 109.5 . . ?
C14T C15T H15E 109.5 . . ?
C14T C15T H15F 109.5 . . ?
H15D C15T H15E 109.5 . . ?
H15D C15T H15F 109.5 . . ?
H15E C15T H15F 109.5 . . ?
N4T C16T H16D 109.5 . . ?
N4T C16T H16E 109.5 . . ?
N4T C16T H16F 109.5 . . ?
H16D C16T H16E 109.5 . . ?
H16D C16T H16F 109.5 . . ?
H16E C16T H16F 109.5 . . ?
N3T C10T C9T 110.4(13) . . ?
O4T C10T N3T 118.7(14) . . ?
O4T C10T C9T 130.8(15) . . ?
H12D C12T H12E 109.5 . . ?
H12D C12T H12F 109.5 . . ?
H12E C12T H12F 109.5 . . ?
N3T C12T H12D 109.5 . . ?
N3T C12T H12E 109.5 . . ?
N3T C12T H12F 109.5 . . ?
C10T N3T C12T 120.3(13) . . ?
C10T N3T C11T 124.6(13) . . ?
C12T N3T C11T 114.4(13) . . ?
N3T C11T H11D 109.5 . . ?
N3T C11T H11E 109.5 . . ?
N3T C11T H11F 109.5 . . ?
H11D C11T H11E 109.5 . . ?
H11D C11T H11F 109.5 . . ?
H11E C11T H11F 109.5 . . ?
C10T C9T H9TA 109.5 . . ?
C10T C9T H9TB 109.5 . . ?
C10T C9T H9TC 109.5 . . ?
H9TA C9T H9TB 109.5 . . ?
H9TA C9T H9TC 109.5 . . ?
H9TB C9T H9TC 109.5 . . ?
O3T C6T N2T 113.4(8) . . ?
O3T C6T C8T 119.1(8) . . ?
N2T C6T C8T 127.5(9) . . ?
C6T N2T C5T 110.1(8) . . ?
C6T N2T C7T 116.0(8) . . ?
C7T N2T C5T 133.9(9) . . ?
C6T C8T H8TA 109.5 . . ?
C6T C8T H8TB 109.5 . . ?
C6T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
N2T C5T H5TA 109.5 . . ?
N2T C5T H5TB 109.5 . . ?
N2T C5T H5TC 109.5 . . ?
H5TA C5T H5TB 109.5 . . ?
H5TA C5T H5TC 109.5 . . ?
H5TB C5T H5TC 109.5 . . ?
N2T C7T H7TA 109.5 . . ?
N2T C7T H7TB 109.5 . . ?
N2T C7T H7TC 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C19T N5T C17T 116.9(12) . . ?
C18T N5T C19T 115.8(12) . . ?
C18T N5T C17T 127.1(11) . . ?
N5T C19T H19D 109.5 . . ?
N5T C19T H19E 109.5 . . ?
N5T C19T H19F 109.5 . . ?
H19D C19T H19E 109.5 . . ?
H19D C19T H19F 109.5 . . ?
H19E C19T H19F 109.5 . . ?
N5T C17T H17D 109.5 . . ?
N5T C17T H17E 109.5 . . ?
N5T C17T H17F 109.5 . . ?
H17D C17T H17E 109.5 . . ?
H17D C17T H17F 109.5 . . ?
H17E C17T H17F 109.5 . . ?
N5T C18T C20T 121.9(15) . . ?
O6T C18T N5T 115.3(12) . . ?
O6T C18T C20T 119.5(13) . . ?
C18T C20T H20D 109.5 . . ?
C18T C20T H20E 109.5 . . ?
C18T C20T H20F 109.5 . . ?
H20D C20T H20E 109.5 . . ?
H20D C20T H20F 109.5 . . ?
H20E C20T H20F 109.5 . . ?
N8S C22S C21S 127.9(13) . . ?
O8S C22S N8S 110.2(12) . . ?
O8S C22S C21S 121.6(12) . . ?
C22S N8S C24S 119.2(15) . . ?
C22S N8S C23S 130.3(16) . . ?
C23S N8S C24S 109.9(12) . . ?
C22S C21S H21A 109.5 . . ?
C22S C21S H21B 109.5 . . ?
C22S C21S H21C 109.5 . . ?
H21A C21S H21B 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
N8S C24S H24A 109.5 . . ?
N8S C24S H24B 109.5 . . ?
N8S C24S H24C 109.5 . . ?
H24A C24S H24B 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
N8S C23S H23A 109.5 . . ?
N8S C23S H23B 109.5 . . ?
N8S C23S H23C 109.5 . . ?
H23A C23S H23B 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C6A C5A C4A 119.7(15) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C4A C3A C2A 120.4(13) . . ?
C3A C2A C1 125.1(11) . . ?
C3A C2A C7A 119.4(13) . . ?
C7A C2A C1 115.1(10) . . ?
N1 C4A C5A 118.7(12) . . ?
N1 C4A C3A 120.8(12) . . ?
C3A C4A C5A 120.0(13) . . ?
C2A C7A H7A 119.9 . . ?
C6A C7A C2A 120.2(14) . . ?
C6A C7A H7A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A C5A 120.3(16) . . ?
C7A C6A H6A 119.9 . . ?
C23 C2M H2MA 109.5 . . ?
C23 C2M H2MB 109.5 . . ?
C23 C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C7 C1M H1MA 109.5 . . ?
C7 C1M H1MB 109.5 . . ?
C7 C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 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 2.6403(7) . ?
Cu1 O1 1.967(3) . ?
Cu1 O1S 2.133(3) . ?
Cu1 O4 1.956(3) . ?
Cu1 O6 1.969(3) 3_656 ?
Cu1 O8 1.953(3) 3_656 ?
Cu2 O2 1.967(3) . ?
Cu2 O2S 2.143(3) . ?
Cu2 O3 1.973(3) . ?
Cu2 O5 1.958(3) 3_656 ?
Cu2 O7 1.971(3) 3_656 ?
O4S C10S 1.248(9) . ?
O1 C1 1.227(5) . ?
O1S C2S 1.251(8) . ?
O2 C1 1.261(5) . ?
O2S H2SA 0.881(10) . ?
O2S H2SB 0.882(10) . ?
O3 C27 1.249(5) . ?
O4 C27 1.258(5) . ?
O5 C26 1.265(5) . ?
O6 C26 1.244(5) . ?
O7 C52 1.245(5) . ?
O8 C52 1.258(4) . ?
O9 C8 1.227(7) . ?
O10 C9 1.217(7) . ?
O11 C18 1.219(6) . ?
O12 C19 1.202(7) . ?
O13 C34 1.216(6) . ?
O14 C35 1.208(6) . ?
O15 C45 1.210(6) . ?
O16 C44 1.194(5) . ?
N1 C4 1.520(9) . ?
N1 C8 1.389(6) . ?
N1 C9 1.350(7) . ?
N1 C4A 1.273(15) . ?
N1S C1S 1.517(11) . ?
N1S C2S 1.301(9) . ?
N1S C4S 1.450(11) . ?
N2 C18 1.381(6) . ?
N2 C19 1.382(7) . ?
N2 C20 1.434(6) . ?
N3 C32 1.435(5) . ?
N3 C34 1.421(6) . ?
N3 C35 1.341(6) . ?
N4 C44 1.383(5) . ?
N4 C45 1.387(5) . ?
N4 C46 1.436(5) . ?
C1 C2 1.475(8) . ?
C1 C2A 1.568(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 C3 1.385(9) . ?
C2 C7 1.358(11) . ?
O3S C6S 1.254(9) . ?
O5S C14S 1.243(8) . ?
N4S C14S 1.342(8) . ?
N4S C16S 1.485(9) . ?
N4S C15S 1.480(9) . ?
C10S C12S 1.518(10) . ?
C10S N3S 1.326(9) . ?
N2S C6S 1.346(8) . ?
N2S C8S 1.459(9) . ?
N2S C7S 1.479(8) . ?
C6S C5S 1.547(9) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C13S C14S 1.533(8) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C2S C3S 1.507(10) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.358(11) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C3M C29 1.496(13) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.363(12) . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4M C49 1.622(10) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.382(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(13) . ?
C7 C1M 1.55(3) . ?
C8 C10 1.500(7) . ?
C9 C11 1.527(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(7) . ?
C10 C15 1.527(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.562(7) . ?
C12 H12 1.0000 . ?
C12 C13 1.553(8) . ?
C12 C17 1.523(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.512(7) . ?
C13 C19 1.532(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.557(7) . ?
C14 C18 1.505(7) . ?
C15 H15 1.0000 . ?
C15 C16 1.497(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.307(7) . ?
C17 H17 0.9500 . ?
C20 C21 1.390(7) . ?
C20 C25 1.379(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(8) . ?
C23 H23 0.9432 . ?
C23 C24 1.401(6) . ?
C23 C2M 1.39(3) . ?
C24 C25 1.403(6) . ?
C24 C26 1.483(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.498(5) . ?
C28 C29 1.395(5) . ?
C28 C33 1.382(5) . ?
C29 H29 0.9401 . ?
C29 C30 1.395(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(6) . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C34 C36 1.504(6) . ?
C35 C37 1.522(6) . ?
C36 H36 1.0000 . ?
C36 C37 1.489(8) . ?
C36 C41 1.559(6) . ?
C37 H37 1.0000 . ?
C37 C38 1.558(6) . ?
C38 H38 1.0000 . ?
C38 C39 1.560(6) . ?
C38 C43 1.510(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.508(7) . ?
C39 C44 1.532(5) . ?
C40 H40 1.0000 . ?
C40 C41 1.542(6) . ?
C40 C45 1.512(6) . ?
C41 H41 1.0000 . ?
C41 C42 1.482(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.296(6) . ?
C43 H43 0.9500 . ?
C46 C47 1.394(5) . ?
C46 C51 1.362(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.400(7) . ?
C49 H49 0.9427 . ?
C49 C50 1.387(6) . ?
C50 C51 1.402(5) . ?
C50 C52 1.500(5) . ?
C51 H51 0.9500 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
N5S C18S 1.309(15) . ?
N5S C19S 1.306(15) . ?
N5S C20S 1.491(17) . ?
N3S C11S 1.475(10) . ?
N3S C9S 1.473(10) . ?
O6S C18S 1.278(15) . ?
C17S H17A 0.9800 . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S C18S 1.47(2) . ?
C19S H19A 0.9800 . ?
C19S H19B 0.9800 . ?
C19S H19C 0.9800 . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
N4T C14T 1.352(8) . ?
N4T C13T 1.470(10) . ?
N4T C16T 1.477(9) . ?
C14T O5T 1.256(8) . ?
C14T C15T 1.526(9) . ?
C13T H13D 0.9800 . ?
C13T H13E 0.9800 . ?
C13T H13F 0.9800 . ?
C15T H15D 0.9800 . ?
C15T H15E 0.9800 . ?
C15T H15F 0.9800 . ?
C16T H16D 0.9800 . ?
C16T H16E 0.9800 . ?
C16T H16F 0.9800 . ?
C10T N3T 1.337(9) . ?
C10T O4T 1.238(9) . ?
C10T C9T 1.528(10) . ?
C12T H12D 0.9800 . ?
C12T H12E 0.9800 . ?
C12T H12F 0.9800 . ?
C12T N3T 1.475(9) . ?
N3T C11T 1.487(9) . ?
C11T H11D 0.9800 . ?
C11T H11E 0.9800 . ?
C11T H11F 0.9800 . ?
C9T H9TA 0.9800 . ?
C9T H9TB 0.9800 . ?
C9T H9TC 0.9800 . ?
C6T O3T 1.276(8) . ?
C6T N2T 1.364(9) . ?
C6T C8T 1.506(9) . ?
N2T C5T 1.513(9) . ?
N2T C7T 1.481(8) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C5T H5TA 0.9800 . ?
C5T H5TB 0.9800 . ?
C5T H5TC 0.9800 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
N5T C19T 1.445(9) . ?
N5T C17T 1.466(9) . ?
N5T C18T 1.342(9) . ?
C19T H19D 0.9800 . ?
C19T H19E 0.9800 . ?
C19T H19F 0.9800 . ?
O6T C18T 1.282(9) . ?
C17T H17D 0.9800 . ?
C17T H17E 0.9800 . ?
C17T H17F 0.9800 . ?
C18T C20T 1.524(10) . ?
C20T H20D 0.9800 . ?
C20T H20E 0.9800 . ?
C20T H20F 0.9800 . ?
C22S N8S 1.320(9) . ?
C22S C21S 1.504(9) . ?
C22S O8S 1.250(9) . ?
N8S C24S 1.468(10) . ?
N8S C23S 1.462(10) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.46(2) . ?
C5A C6A 1.41(2) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.418(18) . ?
C3A C4A 1.37(2) . ?
C2A C7A 1.456(19) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.38(2) . ?
C6A H6A 0.9500 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 7.3(7) . . . . ?
Cu1 O1 C1 C2 -165.9(4) . . . . ?
Cu1 O1 C1 C2A -179.1(6) . . . . ?
Cu1 O1S C2S N1S -106.3(9) . . . . ?
Cu1 O1S C2S C3S 71.4(9) . . . . ?
Cu1 O4 C27 O3 -0.4(6) . . . . ?
Cu1 O4 C27 C28 179.2(3) . . . . ?
Cu1 O6 C26 O5 -6.4(6) 3_656 . . . ?
Cu1 O6 C26 C24 171.8(3) 3_656 . . . ?
Cu1 O8 C52 O7 5.3(6) 3_656 . . . ?
Cu1 O8 C52 C50 -174.6(3) 3_656 . . . ?
Cu2 O2 C1 O1 -4.7(6) . . . . ?
Cu2 O2 C1 C2 168.3(4) . . . . ?
Cu2 O2 C1 C2A -179.0(6) . . . . ?
Cu2 O3 C27 O4 3.3(6) . . . . ?
Cu2 O3 C27 C28 -176.3(3) . . . . ?
Cu2 O5 C26 O6 4.1(6) 3_656 . . . ?
Cu2 O5 C26 C24 -174.2(3) 3_656 . . . ?
Cu2 O7 C52 O8 -7.3(6) 3_656 . . . ?
Cu2 O7 C52 C50 172.6(3) 3_656 . . . ?
O4S C10S N3S C11S -173(3) . . . . ?
O4S C10S N3S C9S 7(3) . . . . ?
O1 C1 C2 C3 -172.7(6) . . . . ?
O1 C1 C2 C7 9.1(9) . . . . ?
O1 C1 C2A C3A 179.2(10) . . . . ?
O1 C1 C2A C7A 5.6(14) . . . . ?
O2 C1 C2 C3 13.4(8) . . . . ?
O2 C1 C2 C7 -164.8(7) . . . . ?
O2 C1 C2A C3A -6.2(14) . . . . ?
O2 C1 C2A C7A -179.8(10) . . . . ?
O3 C27 C28 C29 175.4(4) . . . . ?
O3 C27 C28 C33 -4.5(5) . . . . ?
O4 C27 C28 C29 -4.3(6) . . . . ?
O4 C27 C28 C33 175.8(4) . . . . ?
O9 C8 C10 C11 -178.8(5) . . . . ?
O9 C8 C10 C15 61.6(7) . . . . ?
O10 C9 C11 C10 -174.8(6) . . . . ?
O10 C9 C11 C12 -56.7(8) . . . . ?
O13 C34 C36 C37 176.0(4) . . . . ?
O13 C34 C36 C41 56.7(6) . . . . ?
O14 C35 C37 C36 179.1(5) . . . . ?
O14 C35 C37 C38 -62.4(6) . . . . ?
N1 C4 C5 C6 176.1(8) . . . . ?
N1 C8 C10 C11 0.1(5) . . . . ?
N1 C8 C10 C15 -119.5(4) . . . . ?
N1 C9 C11 C10 2.3(5) . . . . ?
N1 C9 C11 C12 120.4(4) . . . . ?
N2 C20 C21 C22 179.2(5) . . . . ?
N2 C20 C25 C24 -179.2(4) . . . . ?
N3 C32 C33 C28 177.6(4) . . . . ?
N3 C34 C36 C37 -2.6(4) . . . . ?
N3 C34 C36 C41 -121.8(4) . . . . ?
N3 C35 C37 C36 -0.8(5) . . . . ?
N3 C35 C37 C38 117.6(4) . . . . ?
N4 C46 C47 C48 -178.0(4) . . . . ?
N4 C46 C51 C50 -179.7(3) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C1 C2 C7 C6 -179.0(8) . . . . ?
C1 C2 C7 C1M -2.5(19) . . . . ?
C1 C2A C7A C6A 176.8(14) . . . . ?
C1S N1S C2S O1S 5.7(14) . . . . ?
C1S N1S C2S C3S -172.1(8) . . . . ?
C2 C3 C4 N1 -178.8(6) . . . . ?
C2 C3 C4 C5 2.6(12) . . . . ?
C12S C10S N3S C11S -5(4) . . . . ?
C12S C10S N3S C9S 175(2) . . . . ?
C16S N4S C14S O5S -171.4(11) . . . . ?
C16S N4S C14S C13S 13.2(16) . . . . ?
C3 C2 C7 C6 2.8(13) . . . . ?
C3 C2 C7 C1M 179.3(15) . . . . ?
C3 C4 C5 C6 -5.2(14) . . . . ?
C8S N2S C6S O3S -6(4) . . . . ?
C8S N2S C6S C5S -178.7(16) . . . . ?
C7S N2S C6S O3S 172(3) . . . . ?
C7S N2S C6S C5S -0.6(17) . . . . ?
C3M C29 C30 C31 177.0(9) . . . . ?
C4 N1 C8 O9 0.0(8) . . . . ?
C4 N1 C8 C10 -179.0(4) . . . . ?
C4 N1 C9 O10 -4.5(9) . . . . ?
C4 N1 C9 C11 178.1(5) . . . . ?
C4 C5 C6 C7 6.7(15) . . . . ?
C4M C49 C50 C51 -166.9(7) . . . . ?
C4M C49 C50 C52 9.5(9) . . . . ?
C4S N1S C2S O1S 178.0(11) . . . . ?
C4S N1S C2S C3S 0.2(16) . . . . ?
C5 C6 C7 C2 -5.5(15) . . . . ?
C5 C6 C7 C1M 177.7(15) . . . . ?
C7 C2 C3 C4 -1.4(12) . . . . ?
C8 N1 C4 C3 -105.1(7) . . . . ?
C8 N1 C4 C5 73.5(8) . . . . ?
C8 N1 C9 O10 175.0(5) . . . . ?
C8 N1 C9 C11 -2.4(6) . . . . ?
C8 N1 C4A C5A 83.6(15) . . . . ?
C8 N1 C4A C3A -87.7(15) . . . . ?
C8 C10 C11 C9 -1.4(5) . . . . ?
C8 C10 C11 C12 -119.6(4) . . . . ?
C8 C10 C15 C14 176.6(4) . . . . ?
C8 C10 C15 C16 60.9(5) . . . . ?
C9 N1 C4 C3 74.4(9) . . . . ?
C9 N1 C4 C5 -107.0(8) . . . . ?
C9 N1 C8 O9 -179.6(5) . . . . ?
C9 N1 C8 C10 1.5(5) . . . . ?
C9 N1 C4A C5A -96.2(14) . . . . ?
C9 N1 C4A C3A 92.6(14) . . . . ?
C9 C11 C12 C13 -177.1(4) . . . . ?
C9 C11 C12 C17 -63.1(5) . . . . ?
C10 C11 C12 C13 -61.7(5) . . . . ?
C10 C11 C12 C17 52.3(5) . . . . ?
C10 C15 C16 C17 55.7(6) . . . . ?
C11 C10 C15 C14 60.8(4) . . . . ?
C11 C10 C15 C16 -54.9(5) . . . . ?
C11 C12 C13 C14 59.5(5) . . . . ?
C11 C12 C13 C19 174.9(4) . . . . ?
C11 C12 C17 C16 -57.2(6) . . . . ?
C12 C13 C14 C15 1.9(5) . . . . ?
C12 C13 C14 C18 121.3(4) . . . . ?
C12 C13 C19 O12 54.4(8) . . . . ?
C12 C13 C19 N2 -122.1(4) . . . . ?
C13 C12 C17 C16 55.3(6) . . . . ?
C13 C14 C15 C10 -63.0(4) . . . . ?
C13 C14 C15 C16 53.2(5) . . . . ?
C13 C14 C18 O11 -179.4(4) . . . . ?
C13 C14 C18 N2 -1.7(5) . . . . ?
C14 C13 C19 O12 173.4(6) . . . . ?
C14 C13 C19 N2 -3.1(5) . . . . ?
C14 C15 C16 C17 -58.4(6) . . . . ?
C15 C10 C11 C9 119.6(4) . . . . ?
C15 C10 C11 C12 1.4(5) . . . . ?
C15 C14 C18 O11 -60.7(6) . . . . ?
C15 C14 C18 N2 117.0(4) . . . . ?
C15 C16 C17 C12 2.1(7) . . . . ?
C17 C12 C13 C14 -54.6(5) . . . . ?
C17 C12 C13 C19 60.7(5) . . . . ?
C18 N2 C19 O12 -174.4(6) . . . . ?
C18 N2 C19 C13 2.2(6) . . . . ?
C18 N2 C20 C21 -79.6(6) . . . . ?
C18 N2 C20 C25 98.7(5) . . . . ?
C18 C14 C15 C10 -179.3(3) . . . . ?
C18 C14 C15 C16 -63.0(5) . . . . ?
C19 N2 C18 O11 177.5(5) . . . . ?
C19 N2 C18 C14 -0.3(5) . . . . ?
C19 N2 C20 C21 107.0(6) . . . . ?
C19 N2 C20 C25 -74.7(6) . . . . ?
C19 C13 C14 C15 -116.6(4) . . . . ?
C19 C13 C14 C18 2.8(5) . . . . ?
C20 N2 C18 O11 3.5(7) . . . . ?
C20 N2 C18 C14 -174.3(4) . . . . ?
C20 N2 C19 O12 -0.4(9) . . . . ?
C20 N2 C19 C13 176.2(4) . . . . ?
C20 C21 C22 C23 -0.6(10) . . . . ?
C21 C20 C25 C24 -0.8(7) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C21 C22 C23 C2M -169.7(15) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C22 C23 C24 C26 -177.2(5) . . . . ?
C23 C24 C25 C20 0.4(6) . . . . ?
C23 C24 C26 O5 168.3(4) . . . . ?
C23 C24 C26 O6 -10.1(6) . . . . ?
C25 C20 C21 C22 0.9(8) . . . . ?
C25 C24 C26 O5 -8.8(5) . . . . ?
C25 C24 C26 O6 172.8(4) . . . . ?
C26 C24 C25 C20 177.6(4) . . . . ?
C27 C28 C29 C3M 3.8(11) . . . . ?
C27 C28 C29 C30 179.6(5) . . . . ?
C27 C28 C33 C32 -179.4(4) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C29 C28 C33 C32 0.7(6) . . . . ?
C29 C30 C31 C32 -0.6(9) . . . . ?
C30 C31 C32 N3 -177.6(5) . . . . ?
C30 C31 C32 C33 0.8(8) . . . . ?
C31 C32 C33 C28 -0.8(7) . . . . ?
C32 N3 C34 O13 -1.0(7) . . . . ?
C32 N3 C34 C36 177.6(3) . . . . ?
C32 N3 C35 O14 4.1(7) . . . . ?
C32 N3 C35 C37 -176.0(4) . . . . ?
C33 C28 C29 C3M -176.3(9) . . . . ?
C33 C28 C29 C30 -0.5(7) . . . . ?
C34 N3 C32 C31 109.9(5) . . . . ?
C34 N3 C32 C33 -68.5(5) . . . . ?
C34 N3 C35 O14 179.1(5) . . . . ?
C34 N3 C35 C37 -0.9(5) . . . . ?
C34 C36 C37 C35 2.1(4) . . . . ?
C34 C36 C37 C38 -115.8(4) . . . . ?
C34 C36 C41 C40 175.8(3) . . . . ?
C34 C36 C41 C42 60.7(5) . . . . ?
C35 N3 C32 C31 -75.3(6) . . . . ?
C35 N3 C32 C33 106.2(5) . . . . ?
C35 N3 C34 O13 -176.4(4) . . . . ?
C35 N3 C34 C36 2.2(5) . . . . ?
C35 C37 C38 C39 -178.5(3) . . . . ?
C35 C37 C38 C43 -63.6(5) . . . . ?
C36 C37 C38 C39 -63.3(4) . . . . ?
C36 C37 C38 C43 51.5(5) . . . . ?
C36 C41 C42 C43 57.5(5) . . . . ?
C37 C36 C41 C40 59.2(4) . . . . ?
C37 C36 C41 C42 -56.0(5) . . . . ?
C37 C38 C39 C40 60.5(4) . . . . ?
C37 C38 C39 C44 176.1(3) . . . . ?
C37 C38 C43 C42 -56.0(5) . . . . ?
C38 C39 C40 C41 1.4(5) . . . . ?
C38 C39 C40 C45 120.3(4) . . . . ?
C38 C39 C44 O16 57.8(5) . . . . ?
C38 C39 C44 N4 -122.6(4) . . . . ?
C39 C38 C43 C42 56.9(5) . . . . ?
C39 C40 C41 C36 -61.7(4) . . . . ?
C39 C40 C41 C42 52.0(5) . . . . ?
C39 C40 C45 O15 -175.2(5) . . . . ?
C39 C40 C45 N4 2.5(4) . . . . ?
C40 C39 C44 O16 175.8(4) . . . . ?
C40 C39 C44 N4 -4.6(4) . . . . ?
C40 C41 C42 C43 -55.6(5) . . . . ?
C41 C36 C37 C35 120.8(4) . . . . ?
C41 C36 C37 C38 2.9(5) . . . . ?
C41 C40 C45 O15 -55.5(6) . . . . ?
C41 C40 C45 N4 122.1(4) . . . . ?
C41 C42 C43 C38 -0.4(5) . . . . ?
C43 C38 C39 C40 -54.3(4) . . . . ?
C43 C38 C39 C44 61.3(4) . . . . ?
C44 N4 C45 O15 171.9(4) . . . . ?
C44 N4 C45 C40 -5.8(5) . . . . ?
C44 N4 C46 C47 69.6(5) . . . . ?
C44 N4 C46 C51 -110.2(4) . . . . ?
C44 C39 C40 C41 -117.7(4) . . . . ?
C44 C39 C40 C45 1.3(4) . . . . ?
C45 N4 C44 O16 -173.8(4) . . . . ?
C45 N4 C44 C39 6.6(4) . . . . ?
C45 N4 C46 C47 -113.7(5) . . . . ?
C45 N4 C46 C51 66.5(5) . . . . ?
C45 C40 C41 C36 -178.0(3) . . . . ?
C45 C40 C41 C42 -64.3(4) . . . . ?
C46 N4 C44 O16 3.2(6) . . . . ?
C46 N4 C44 C39 -176.5(3) . . . . ?
C46 N4 C45 O15 -5.0(7) . . . . ?
C46 N4 C45 C40 177.2(3) . . . . ?
C46 C47 C48 C49 -2.5(9) . . . . ?
C47 C46 C51 C50 0.5(6) . . . . ?
C47 C48 C49 C4M 170.9(7) . . . . ?
C47 C48 C49 C50 0.9(9) . . . . ?
C48 C49 C50 C51 1.3(7) . . . . ?
C48 C49 C50 C52 177.8(5) . . . . ?
C49 C50 C51 C46 -2.0(6) . . . . ?
C49 C50 C52 O7 -170.0(4) . . . . ?
C49 C50 C52 O8 9.9(6) . . . . ?
C51 C46 C47 C48 1.8(7) . . . . ?
C51 C50 C52 O7 6.5(5) . . . . ?
C51 C50 C52 O8 -173.6(4) . . . . ?
C52 C50 C51 C46 -178.6(3) . . . . ?
C15S N4S C14S O5S -15.3(17) . . . . ?
C15S N4S C14S C13S 169.3(11) . . . . ?
C19S N5S C18S O6S 177.7(14) . . . . ?
C19S N5S C18S C17S -3(2) . . . . ?
C20S N5S C18S O6S -1.7(17) . . . . ?
C20S N5S C18S C17S 177.9(13) . . . . ?
C13T N4T C14T O5T -31.6(18) . . . . ?
C13T N4T C14T C15T 167.1(15) . . . . ?
C16T N4T C14T O5T 171.5(12) . . . . ?
C16T N4T C14T C15T 10.2(15) . . . . ?
O4T C10T N3T C12T 12(3) . . . . ?
O4T C10T N3T C11T -178.5(18) . . . . ?
C9T C10T N3T C12T -165.4(16) . . . . ?
C9T C10T N3T C11T 5(2) . . . . ?
O3T C6T N2T C5T -1.5(15) . . . . ?
O3T C6T N2T C7T -178.9(9) . . . . ?
C8T C6T N2T C5T -179.1(12) . . . . ?
C8T C6T N2T C7T 3.6(18) . . . . ?
C19T N5T C18T O6T -162.8(17) . . . . ?
C19T N5T C18T C20T -3(2) . . . . ?
C17T N5T C18T O6T 12(2) . . . . ?
C17T N5T C18T C20T 171.5(17) . . . . ?
C21S C22S N8S C24S 169.7(19) . . . . ?
C21S C22S N8S C23S -21(4) . . . . ?
O8S C22S N8S C24S -4(3) . . . . ?
O8S C22S N8S C23S 166(2) . . . . ?
C3A C2A C7A C6A 3(2) . . . . ?
C2A C3A C4A N1 172.5(12) . . . . ?
C2A C3A C4A C5A 1(2) . . . . ?
C2A C7A C6A C5A -2(3) . . . . ?
C4A N1 C8 O9 0.7(12) . . . . ?
C4A N1 C8 C10 -178.2(9) . . . . ?
C4A N1 C9 O10 -5.2(10) . . . . ?
C4A N1 C9 C11 177.4(8) . . . . ?
C4A C5A C6A C7A 1(3) . . . . ?
C4A C3A C2A C1 -175.9(11) . . . . ?
C4A C3A C2A C7A -3(2) . . . . ?
C6A C5A C4A N1 -171.7(15) . . . . ?
C6A C5A C4A C3A 0(2) . . . . ?
C2M C23 C24 C25 168.8(16) . . . . ?
C2M C23 C24 C26 -8.3(17) . . . . ?
