#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:59:48 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/07/1570761.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_1570761
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            'C151.32 H173.29 Cu4 N18.66 O46.56'
_chemical_formula_weight         3252.53
_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_method           SHELXL-2018/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.831(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.9329(2)
_cell_length_b                   16.7488(2)
_cell_length_c                   25.2197(2)
_cell_measurement_reflns_used    44175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7290
_cell_measurement_theta_min      2.6170
_cell_volume                     8389.74(15)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL in WinGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       -31
_diffrn_reflns_number            91065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.240
_diffrn_reflns_theta_min         2.717
_diffrn_source                   'microsource tube'
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80293
_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            blue
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             3401
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.700
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         16741
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.709
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.1050
_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          0.3576
_refine_ls_wR_factor_ref         0.3660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14832
_reflns_number_total             16741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06140j2.cif
_cod_data_source_block           bd275
_cod_depositor_comments
'Adding full bibliography for 1570759--1570762.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570761
_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.
;
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 0.34820(3) 0.06114(3) 0.74021(2) 0.0513(2) Uani 1 1 d . . . . .
Cu2 Cu 0.39995(2) 0.04094(3) 0.64820(2) 0.0468(2) Uani 1 1 d . . . . .
O4S O 1.0148(5) 0.1784(9) 0.5545(4) 0.103(3) Uiso 0.546(18) 1 d D . P A 1
O1 O 0.43987(17) 0.0996(3) 0.76195(13) 0.0752(9) Uani 1 1 d . . . . .
O1S O 0.31313(17) 0.0873(2) 0.81620(12) 0.0665(7) Uani 1 1 d . U . . .
O2 O 0.48409(15) 0.0781(2) 0.68529(12) 0.0672(8) Uani 1 1 d . . . . .
O2S O 0.43857(18) 0.0253(2) 0.57209(13) 0.0701(8) Uani 1 1 d D . . . .
H1W H 0.4082(19) 0.021(4) 0.5448(15) 0.084 Uiso 1 1 d D U . . .
H2W H 0.470(2) -0.005(3) 0.560(2) 0.084 Uiso 1 1 d D U . . .
O3 O 0.36975(17) 0.1517(2) 0.63648(13) 0.0689(8) Uani 1 1 d . . . . .
O4 O 0.32252(19) 0.16700(19) 0.71251(14) 0.0723(9) Uani 1 1 d . . . . .
O5 O 0.69078(14) -0.0062(2) 0.37647(12) 0.0673(8) Uani 1 1 d . . . . .
O6 O 0.73397(15) -0.0177(2) 0.29805(12) 0.0668(8) Uani 1 1 d . . . . .
O7 O 0.5789(2) 0.06564(19) 0.32215(13) 0.0713(9) Uani 1 1 d . . . . .
O8 O 0.61954(17) 0.04694(18) 0.24355(12) 0.0619(7) Uani 1 1 d . . . . .
O9 O 0.7712(2) 0.0120(3) 0.7395(2) 0.1010(14) Uani 1 1 d . . . . .
O10 O 0.7079(3) 0.2612(3) 0.6861(2) 0.1162(17) Uani 1 1 d . . . . .
O11 O 0.90876(18) -0.0306(2) 0.54333(18) 0.0821(10) Uani 1 1 d . . . . .
O12 O 0.8374(3) 0.2173(3) 0.4899(2) 0.1144(17) Uani 1 1 d . . . . .
O13 O 0.45179(18) 0.4196(2) 0.56783(14) 0.0736(9) Uani 1 1 d . . . . .
O14 O 0.24114(18) 0.3948(3) 0.48347(16) 0.0873(11) Uani 1 1 d . . . . .
O15 O 0.57171(15) 0.3581(3) 0.37351(15) 0.0877(12) Uani 1 1 d . . . . .
O16 O 0.36434(14) 0.3204(2) 0.28719(13) 0.0699(8) Uani 1 1 d . . . . .
N1 N 0.73023(18) 0.1377(3) 0.71905(17) 0.0693(10) Uani 1 1 d . . . . .
N1S N 0.2792(3) 0.2059(4) 0.8478(3) 0.1212(18) Uani 1 1 d . U . . .
N2 N 0.8755(2) 0.0906(3) 0.50487(18) 0.0710(10) Uani 1 1 d . . . . .
N3 N 0.33936(19) 0.4036(2) 0.53587(15) 0.0617(8) Uani 1 1 d . . . . .
N4 N 0.47526(15) 0.33543(19) 0.31895(13) 0.0509(7) Uani 1 1 d . . . . .
C1 C 0.4874(2) 0.0962(2) 0.73447(16) 0.0554(8) Uani 1 1 d . . . . .
C1S C 0.3518(5) 0.2279(7) 0.8598(4) 0.141(3) Uani 1 1 d . U . . .
H1SA H 0.356558 0.262706 0.891090 0.211 Uiso 1 1 calc R U . . .
H1SB H 0.367896 0.255999 0.829179 0.211 Uiso 1 1 calc R U . . .
H1SC H 0.378548 0.179344 0.866829 0.211 Uiso 1 1 calc R U . . .
C2 C 0.5521(4) 0.1072(5) 0.7660(4) 0.0511(12) Uiso 0.525(10) 1 d . . P B 1
O3S O 0.2955(8) 0.1307(9) 0.4064(4) 0.131(4) Uiso 0.525(13) 1 d D . P C 1
O5S O 0.4569(3) 0.4945(4) 0.2561(3) 0.0649(18) Uiso 0.537(10) 1 d D . P D 1
N4S N 0.4755(5) 0.6272(6) 0.2551(5) 0.104(3) Uiso 0.537(10) 1 d D . P D 1
C10S C 1.0676(7) 0.1980(12) 0.5340(6) 0.115(5) Uiso 0.546(18) 1 d D . P A 1
N2S N 0.3625(6) 0.1028(9) 0.3355(4) 0.114(4) Uiso 0.525(13) 1 d D . P C 1
C6S C 0.3093(5) 0.1293(7) 0.3590(4) 0.079(3) Uiso 0.525(13) 1 d D . P C 1
C12S C 1.1350(10) 0.1706(16) 0.5615(10) 0.145(8) Uiso 0.546(18) 1 d D . P A 1
H12A H 1.171754 0.189888 0.541391 0.217 Uiso 0.546(18) 1 calc R U P A 1
H12B H 1.140298 0.192127 0.597698 0.217 Uiso 0.546(18) 1 calc R U P A 1
H12C H 1.136092 0.112114 0.562892 0.217 Uiso 0.546(18) 1 calc R U P A 1
C13S C 0.5676(4) 0.5486(6) 0.2929(4) 0.062(2) Uiso 0.537(10) 1 d D . P D 1
H13A H 0.585969 0.602782 0.296544 0.094 Uiso 0.537(10) 1 calc R U P D 1
H13B H 0.567502 0.524007 0.328151 0.094 Uiso 0.537(10) 1 calc R U P D 1
H13C H 0.595504 0.516678 0.270714 0.094 Uiso 0.537(10) 1 calc R U P D 1
C14S C 0.4951(4) 0.5522(5) 0.2666(4) 0.081(3) Uiso 0.537(10) 1 d D . P D 1
C16S C 0.5212(7) 0.6971(8) 0.2637(6) 0.102(4) Uiso 0.537(10) 1 d D . P D 1
H16A H 0.496899 0.745939 0.252624 0.154 Uiso 0.537(10) 1 calc R U P D 1
H16B H 0.536895 0.700768 0.301486 0.154 Uiso 0.537(10) 1 calc R U P D 1
H16C H 0.559976 0.690474 0.242612 0.154 Uiso 0.537(10) 1 calc R U P D 1
C2S C 0.2684(3) 0.1374(4) 0.8239(3) 0.0974(16) Uani 1 1 d . U . . .
C5S C 0.2635(11) 0.1652(19) 0.3139(7) 0.130(4) Uiso 0.525(13) 1 d D . P C 1
H5S1 H 0.283723 0.157621 0.280187 0.194 Uiso 0.525(13) 1 calc R U P C 1
H5S2 H 0.219530 0.138619 0.312128 0.194 Uiso 0.525(13) 1 calc R U P C 1
H5S3 H 0.257669 0.222345 0.320380 0.194 Uiso 0.525(13) 1 calc R U P C 1
C3 C 0.6065(4) 0.1169(5) 0.7339(3) 0.0480(11) Uiso 0.525(10) 1 d . . P B 1
H3 H 0.598433 0.116843 0.696252 0.058 Uiso 0.525(10) 1 calc R U P B 1
C8S C 0.4190(7) 0.0653(10) 0.3669(6) 0.105(4) Uiso 0.525(13) 1 d D . P C 1
H8S1 H 0.453431 0.049551 0.343382 0.158 Uiso 0.525(13) 1 calc R U P C 1
H8S2 H 0.438436 0.103280 0.393510 0.158 Uiso 0.525(13) 1 calc R U P C 1
H8S3 H 0.403091 0.017933 0.384908 0.158 Uiso 0.525(13) 1 calc R U P C 1
C7S C 0.3738(5) 0.1013(7) 0.2791(3) 0.127(3) Uiso 0.525(13) 1 d D . P C 1
H7S1 H 0.418141 0.078035 0.274678 0.191 Uiso 0.525(13) 1 calc R U P C 1
H7S2 H 0.338878 0.068990 0.259719 0.191 Uiso 0.525(13) 1 calc R U P C 1
H7S3 H 0.372171 0.155876 0.265024 0.191 Uiso 0.525(13) 1 calc R U P C 1
C3M C 0.2535(5) 0.3042(6) 0.7354(4) 0.087(3) Uani 0.644(15) 1 d . . P E 2
H3MA H 0.292563 0.301946 0.761738 0.131 Uiso 0.644(15) 1 calc R U P E 2
H3MB H 0.230177 0.252639 0.734341 0.131 Uiso 0.644(15) 1 calc R U P E 2
H3MC H 0.222699 0.346171 0.745401 0.131 Uiso 0.644(15) 1 calc R U P E 2
C3S C 0.1952(4) 0.1228(6) 0.8030(4) 0.123(2) Uani 1 1 d . U . . .
H3SA H 0.193656 0.083786 0.774035 0.185 Uiso 1 1 calc R U . . .
H3SB H 0.174968 0.173125 0.789816 0.185 Uiso 1 1 calc R U . . .
H3SC H 0.170048 0.102265 0.831881 0.185 Uiso 1 1 calc R U . . .
C4 C 0.6706(5) 0.1264(6) 0.7571(4) 0.0569(13) Uiso 0.525(10) 1 d . . P B 1
C4M C 0.5780(5) 0.1390(6) 0.1561(3) 0.079(3) Uani 0.644(15) 1 d . . P E 2
H4MA H 0.566795 0.082890 0.162146 0.119 Uiso 0.644(15) 1 calc R U P E 2
H4MB H 0.626520 0.143926 0.153043 0.119 Uiso 0.644(15) 1 calc R U P E 2
H4MC H 0.553339 0.157738 0.123258 0.119 Uiso 0.644(15) 1 calc R U P E 2
C4S C 0.2305(5) 0.2591(6) 0.8645(5) 0.149(3) Uani 1 1 d . U . . .
H4SA H 0.247791 0.284901 0.897767 0.223 Uiso 1 1 calc R U . . .
H4SB H 0.189300 0.229555 0.870345 0.223 Uiso 1 1 calc R U . . .
H4SC H 0.220462 0.299784 0.837078 0.223 Uiso 1 1 calc R U . . .
C5 C 0.6824(7) 0.1209(9) 0.8111(5) 0.082(2) Uiso 0.525(10) 1 d . . P B 1
H5 H 0.727161 0.121613 0.827350 0.099 Uiso 0.525(10) 1 calc R U P B 1
C6 C 0.6292(6) 0.1144(9) 0.8414(5) 0.082(2) Uiso 0.525(10) 1 d . . P B 1
H6 H 0.637056 0.116673 0.879087 0.098 Uiso 0.525(10) 1 calc R U P B 1
C7 C 0.5658(6) 0.1048(8) 0.8193(5) 0.0755(18) Uiso 0.525(10) 1 d . . P B 1
C8 C 0.7750(2) 0.0764(3) 0.7153(3) 0.0785(14) Uani 1 1 d . . . . .
C9 C 0.7453(3) 0.2036(4) 0.6904(2) 0.0840(15) Uani 1 1 d . . . . .
C10 C 0.8292(2) 0.1013(3) 0.6800(2) 0.0683(12) Uani 1 1 d . . . . .
H10 H 0.874046 0.101344 0.700956 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8089(3) 0.1867(3) 0.6644(2) 0.0758(13) Uani 1 1 d . . . . .
H11 H 0.845117 0.224936 0.677579 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7966(3) 0.1920(3) 0.6028(2) 0.0785(14) Uani 1 1 d . . . . .
H12 H 0.780805 0.246229 0.590765 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8654(3) 0.1697(3) 0.5813(2) 0.0804(14) Uani 1 1 d . . . . .
H13 H 0.900907 0.209209 0.593635 0.096 Uiso 1 1 calc R U . . .
C14 C 0.8865(2) 0.0852(3) 0.5987(2) 0.0723(12) Uani 1 1 d . . . . .
H14 H 0.930636 0.086497 0.620646 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8319(2) 0.0485(3) 0.6308(2) 0.0685(12) Uani 1 1 d . . . . .
H15 H 0.842684 -0.008132 0.640805 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7660(2) 0.0545(3) 0.5980(2) 0.0738(13) Uani 1 1 d . . . . .
H16 H 0.739523 0.009024 0.587709 0.089 Uiso 1 1 calc R U . . .
C17 C 0.7473(2) 0.1278(3) 0.5845(2) 0.0751(13) Uani 1 1 d . . . . .
H17 H 0.705763 0.139232 0.564694 0.090 Uiso 1 1 calc R U . . .
C18 C 0.8932(2) 0.0400(3) 0.5474(2) 0.0701(12) Uani 1 1 d . . . . .
C19 C 0.8573(4) 0.1657(3) 0.5208(3) 0.0872(16) Uani 1 1 d . . . . .
C20 C 0.8724(2) 0.0639(3) 0.4512(2) 0.0665(11) Uani 1 1 d . . . . .
C21 C 0.9310(2) 0.0551(4) 0.4253(3) 0.0888(17) Uani 1 1 d . . . . .
H21 H 0.973647 0.067087 0.443267 0.107 Uiso 1 1 calc R U . . .
C22 C 0.9264(3) 0.0291(5) 0.3739(3) 0.098(2) Uani 1 1 d . . . . .
H22 H 0.966452 0.022717 0.356455 0.117 Uiso 1 1 calc R U . . .
C23 C 0.8648(2) 0.0116(4) 0.3462(2) 0.0772(13) Uani 1 1 d . . . . .
H23 H 0.862692 -0.006292 0.310322 0.093 Uiso 0.475(10) 1 d R U P B 2
C24 C 0.80609(19) 0.0200(3) 0.37259(17) 0.0560(8) Uani 1 1 d . . . . .
C25 C 0.80988(19) 0.0466(3) 0.42514(18) 0.0553(9) Uani 1 1 d . . . . .
H25 H 0.770070 0.052775 0.442962 0.066 Uiso 1 1 calc R U . . .
C26 C 0.73848(18) -0.0019(2) 0.34629(16) 0.0517(8) Uani 1 1 d . . . . .
C27 C 0.33749(19) 0.1916(2) 0.66821(17) 0.0540(8) Uani 1 1 d . . . . .
C28 C 0.31522(19) 0.2731(2) 0.65033(17) 0.0544(8) Uani 1 1 d . . . . .
C29 C 0.2765(2) 0.3223(3) 0.6817(2) 0.0679(11) Uani 1 1 d . . . . .
H29 H 0.263241 0.304307 0.715006 0.081 Uiso 0.356(15) 1 d R U P E 1
C30 C 0.2580(3) 0.3980(3) 0.6621(2) 0.0769(13) Uani 1 1 d . . . . .
H30 H 0.231330 0.431461 0.682328 0.092 Uiso 1 1 calc R U . . .
C31 C 0.2776(3) 0.4254(3) 0.6142(2) 0.0707(12) Uani 1 1 d . . . . .
H31 H 0.265187 0.477347 0.601840 0.085 Uiso 1 1 calc R U . . .
C32 C 0.3155(2) 0.3765(2) 0.58439(17) 0.0576(9) Uani 1 1 d . . . . .
C33 C 0.33422(19) 0.3007(2) 0.60251(17) 0.0531(8) Uani 1 1 d . . . . .
H33 H 0.360405 0.267584 0.581642 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4073(2) 0.4245(3) 0.53177(18) 0.0609(10) Uani 1 1 d . . . . .
C35 C 0.3012(2) 0.4106(3) 0.48865(19) 0.0658(10) Uani 1 1 d . . . . .
C36 C 0.4141(3) 0.4492(3) 0.47491(19) 0.0644(11) Uani 1 1 d . . . . .
H36 H 0.428690 0.506220 0.473414 0.077 Uiso 1 1 calc R U . . .
C37 C 0.3459(3) 0.4389(3) 0.44643(19) 0.0656(11) Uani 1 1 d . . . . .
H37 H 0.329142 0.490801 0.430784 0.079 Uiso 1 1 calc R U . . .
C38 C 0.3476(2) 0.3739(3) 0.40214(17) 0.0633(10) Uani 1 1 d . . . . .
H38 H 0.301756 0.362747 0.384421 0.076 Uiso 1 1 calc R U . . .
C39 C 0.3957(2) 0.4087(3) 0.36284(17) 0.0591(9) Uani 1 1 d . . . . .
H39 H 0.377402 0.460111 0.347500 0.071 Uiso 1 1 calc R U . . .
C40 C 0.4654(2) 0.4219(3) 0.39116(18) 0.0611(10) Uani 1 1 d . . . . .
H40 H 0.478757 0.479372 0.389253 0.073 Uiso 1 1 calc R U . . .
C41 C 0.4655(2) 0.3944(3) 0.45004(17) 0.0621(10) Uani 1 1 d . . . . .
H41 H 0.511325 0.399274 0.469210 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4404(2) 0.3116(3) 0.45118(17) 0.0597(9) Uani 1 1 d . . . . .
H42 H 0.465935 0.269394 0.467963 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3795(2) 0.3008(2) 0.42696(18) 0.0600(9) Uani 1 1 d . . . . .
H43 H 0.357727 0.250259 0.425500 0.072 Uiso 1 1 calc R U . . .
C44 C 0.40668(19) 0.3497(3) 0.31857(16) 0.0548(8) Uani 1 1 d . . . . .
C45 C 0.5120(2) 0.3701(3) 0.36161(17) 0.0593(9) Uani 1 1 d . . . . .
C46 C 0.50429(18) 0.2870(2) 0.28047(15) 0.0520(8) Uani 1 1 d . . . . .
C47 C 0.5033(2) 0.3131(3) 0.22854(18) 0.0667(11) Uani 1 1 d . . . . .
H47 H 0.484624 0.363690 0.218728 0.080 Uiso 1 1 calc R U . . .
C48 C 0.5295(3) 0.2657(3) 0.19131(19) 0.0750(13) Uani 1 1 d . . . . .
H48 H 0.528429 0.283946 0.155593 0.090 Uiso 1 1 calc R U . . .
C49 C 0.5578(2) 0.1907(3) 0.2042(2) 0.0703(11) Uani 1 1 d . . . . .
H49 H 0.575118 0.157831 0.177865 0.084 Uiso 0.356(15) 1 d R U P E 1
C50 C 0.56033(19) 0.1664(2) 0.25747(17) 0.0550(8) Uani 1 1 d . . . . .
C51 C 0.53188(18) 0.2141(2) 0.29560(16) 0.0506(8) Uani 1 1 d . . . . .
H51 H 0.531643 0.196330 0.331355 0.061 Uiso 1 1 calc R U . . .
C52 C 0.58876(18) 0.0873(2) 0.27613(16) 0.0515(8) Uani 1 1 d . . . . .
C15S C 0.4091(6) 0.6370(10) 0.2247(6) 0.099(3) Uiso 0.537(10) 1 d D . P D 1
H15A H 0.400110 0.693867 0.218597 0.149 Uiso 0.537(10) 1 calc R U P D 1
H15B H 0.409326 0.609368 0.190491 0.149 Uiso 0.537(10) 1 calc R U P D 1
H15C H 0.374007 0.614088 0.245088 0.149 Uiso 0.537(10) 1 calc R U P D 1
N5S N 0.5779(6) 0.2209(8) 0.5392(5) 0.101(3) Uiso 0.584(8) 1 d . . P F 1
N3S N 1.0747(9) 0.2253(12) 0.4849(6) 0.150(7) Uiso 0.546(18) 1 d D . P A 1
O6S O 0.5391(6) 0.1066(9) 0.4982(5) 0.142(3) Uiso 0.584(8) 1 d . . P F 1
C17S C 0.6224(11) 0.1964(15) 0.4646(9) 0.142(7) Uiso 0.584(8) 1 d . . P F 1
H17A H 0.643149 0.245720 0.479022 0.214 Uiso 0.584(8) 1 calc R U P F 1
H17B H 0.657472 0.156436 0.460394 0.214 Uiso 0.584(8) 1 calc R U P F 1
H17C H 0.598255 0.207411 0.429890 0.214 Uiso 0.584(8) 1 calc R U P F 1
C18S C 0.5765(6) 0.1669(8) 0.5000(5) 0.093(3) Uiso 0.584(8) 1 d . . P F 1
C19S C 0.6082(6) 0.2893(8) 0.5535(5) 0.101(3) Uiso 0.584(8) 1 d . . P F 1
H19A H 0.592313 0.307714 0.587158 0.151 Uiso 0.584(8) 1 calc R U P F 1
H19B H 0.656999 0.281073 0.558022 0.151 Uiso 0.584(8) 1 calc R U P F 1
H19C H 0.597512 0.329550 0.525863 0.151 Uiso 0.584(8) 1 calc R U P F 1
C20S C 0.5323(8) 0.1932(11) 0.5821(7) 0.123(4) Uiso 0.584(8) 1 d . . P F 1
H20A H 0.510428 0.142783 0.571015 0.184 Uiso 0.584(8) 1 calc R U P F 1
H20B H 0.559600 0.185265 0.615893 0.184 Uiso 0.584(8) 1 calc R U P F 1
H20C H 0.497922 0.233821 0.586743 0.184 Uiso 0.584(8) 1 calc R U P F 1
C11S C 1.1423(12) 0.220(2) 0.4656(13) 0.197(12) Uiso 0.546(18) 1 d D . P A 1
H11A H 1.141189 0.241195 0.429415 0.295 Uiso 0.546(18) 1 calc R U P A 1
H11B H 1.174369 0.250085 0.489147 0.295 Uiso 0.546(18) 1 calc R U P A 1
H11C H 1.156261 0.163431 0.465327 0.295 Uiso 0.546(18) 1 calc R U P A 1
C9S C 1.0056(10) 0.2531(17) 0.4685(10) 0.160(9) Uiso 0.546(18) 1 d D . P A 1
H9S1 H 1.004121 0.274935 0.432315 0.240 Uiso 0.546(18) 1 calc R U P A 1
H9S2 H 0.974262 0.208161 0.469149 0.240 Uiso 0.546(18) 1 calc R U P A 1
H9S3 H 0.992800 0.294683 0.493004 0.240 Uiso 0.546(18) 1 calc R U P A 1
N4T N 0.5121(5) 0.6079(6) 0.2735(4) 0.077(3) Uiso 0.463(10) 1 d D . P D 2
C14T C 0.4567(5) 0.5697(6) 0.2530(4) 0.071(3) Uiso 0.463(10) 1 d D . P D 2
O5T O 0.4589(5) 0.5069(5) 0.2255(4) 0.086(3) Uiso 0.463(10) 1 d D . P D 2
C13T C 0.5507(14) 0.5524(14) 0.3094(10) 0.148(9) Uiso 0.463(10) 1 d D . P D 2
H13D H 0.591553 0.578944 0.324969 0.222 Uiso 0.463(10) 1 calc R U P D 2
H13E H 0.523171 0.535825 0.337917 0.222 Uiso 0.463(10) 1 calc R U P D 2
H13F H 0.563210 0.505286 0.289386 0.222 Uiso 0.463(10) 1 calc R U P D 2
C15T C 0.3952(7) 0.6219(11) 0.2402(7) 0.099(3) Uiso 0.463(10) 1 d D . P D 2
H15D H 0.397875 0.668926 0.263432 0.149 Uiso 0.463(10) 1 calc R U P D 2
H15E H 0.393580 0.639062 0.202964 0.149 Uiso 0.463(10) 1 calc R U P D 2
H15F H 0.354432 0.591512 0.245952 0.149 Uiso 0.463(10) 1 calc R U P D 2
C16T C 0.5113(8) 0.6926(7) 0.2918(7) 0.097(4) Uiso 0.463(10) 1 d D . P D 2
H16D H 0.556861 0.708559 0.305273 0.146 Uiso 0.463(10) 1 calc R U P D 2
H16E H 0.495598 0.727044 0.261850 0.146 Uiso 0.463(10) 1 calc R U P D 2
H16F H 0.480913 0.697807 0.320167 0.146 Uiso 0.463(10) 1 calc R U P D 2
C10T C 1.0506(7) 0.2105(14) 0.5167(7) 0.109(6) Uiso 0.454(18) 1 d D . P A 2
C12T C 1.1498(11) 0.1826(15) 0.5795(7) 0.117(6) Uiso 0.454(18) 1 d D . P A 2
H12D H 1.198833 0.183358 0.578409 0.175 Uiso 0.454(18) 1 calc R U P A 2
H12E H 1.136858 0.220073 0.606683 0.175 Uiso 0.454(18) 1 calc R U P A 2
H12F H 1.135269 0.128607 0.588268 0.175 Uiso 0.454(18) 1 calc R U P A 2
N3T N 1.1174(6) 0.2061(9) 0.5272(5) 0.103(5) Uiso 0.454(18) 1 d D . P A 2
O4T O 1.0157(8) 0.2077(13) 0.5553(6) 0.120(5) Uiso 0.454(18) 1 d D . P A 2
C11T C 1.1712(12) 0.2058(18) 0.4901(10) 0.147(9) Uiso 0.454(18) 1 d D . P A 2
H11D H 1.215191 0.202017 0.510392 0.221 Uiso 0.454(18) 1 calc R U P A 2
H11E H 1.164971 0.159948 0.466040 0.221 Uiso 0.454(18) 1 calc R U P A 2
H11F H 1.168957 0.255278 0.469240 0.221 Uiso 0.454(18) 1 calc R U P A 2
C9T C 1.0303(17) 0.222(2) 0.4573(8) 0.159(10) Uiso 0.454(18) 1 d D . P A 2
H9T1 H 1.070706 0.221044 0.437710 0.239 Uiso 0.454(18) 1 calc R U P A 2
H9T2 H 1.000138 0.178373 0.444621 0.239 Uiso 0.454(18) 1 calc R U P A 2
H9T3 H 1.007175 0.273041 0.451667 0.239 Uiso 0.454(18) 1 calc R U P A 2
C6T C 0.3584(5) 0.0997(7) 0.3713(4) 0.079(3) Uiso 0.475(13) 1 d D . P C 2
O3T O 0.3230(5) 0.1161(6) 0.4090(3) 0.077(2) Uiso 0.475(13) 1 d D . P C 2
N2T N 0.3331(6) 0.1231(8) 0.3229(4) 0.096(4) Uiso 0.475(13) 1 d D . P C 2
C8T C 0.4231(6) 0.0598(10) 0.3915(7) 0.095(4) Uiso 0.475(13) 1 d D . P C 2
H8T1 H 0.449636 0.047648 0.361549 0.142 Uiso 0.475(13) 1 calc R U P C 2
H8T2 H 0.448804 0.095524 0.416405 0.142 Uiso 0.475(13) 1 calc R U P C 2
H8T3 H 0.413026 0.010142 0.409855 0.142 Uiso 0.475(13) 1 calc R U P C 2
C5T C 0.2648(10) 0.158(2) 0.3266(8) 0.130(4) Uiso 0.475(13) 1 d D . P C 2
H5T1 H 0.246249 0.175112 0.291164 0.194 Uiso 0.475(13) 1 calc R U P C 2
H5T2 H 0.235138 0.117620 0.340347 0.194 Uiso 0.475(13) 1 calc R U P C 2
H5T3 H 0.268016 0.203999 0.350619 0.194 Uiso 0.475(13) 1 calc R U P C 2
C7T C 0.3738(5) 0.1013(7) 0.2791(3) 0.127(3) Uiso 0.475(13) 1 d D . P C 2
H7T1 H 0.351763 0.120670 0.245347 0.191 Uiso 0.475(13) 1 calc R U P C 2
H7T2 H 0.418566 0.125609 0.285119 0.191 Uiso 0.475(13) 1 calc R U P C 2
H7T3 H 0.378384 0.043103 0.277671 0.191 Uiso 0.475(13) 1 calc R U P C 2
N5T N 0.6007(6) 0.2177(7) 0.5040(4) 0.087(3) Uiso 0.416(8) 1 d D . P F 2
C19T C 0.6387(9) 0.2920(9) 0.5110(7) 0.102(5) Uiso 0.416(8) 1 d D . P F 2
H19D H 0.663039 0.301943 0.479510 0.153 Uiso 0.416(8) 1 calc R U P F 2
H19E H 0.607596 0.336297 0.515813 0.153 Uiso 0.416(8) 1 calc R U P F 2
H19F H 0.670870 0.287760 0.542480 0.153 Uiso 0.416(8) 1 calc R U P F 2
O6T O 0.5436(8) 0.1208(9) 0.5408(7) 0.142(3) Uiso 0.416(8) 1 d D . P F 2
C17T C 0.6128(8) 0.1697(10) 0.4568(5) 0.078(4) Uiso 0.416(8) 1 d D . P F 2
H17D H 0.641194 0.199925 0.434074 0.118 Uiso 0.416(8) 1 calc R U P F 2
H17E H 0.635601 0.119938 0.468132 0.118 Uiso 0.416(8) 1 calc R U P F 2
H17F H 0.569728 0.157315 0.436933 0.118 Uiso 0.416(8) 1 calc R U P F 2
C18T C 0.5637(9) 0.1932(9) 0.5429(5) 0.092(5) Uiso 0.416(8) 1 d D . P F 2
C20T C 0.5561(12) 0.2429(13) 0.5925(7) 0.123(4) Uiso 0.416(8) 1 d D . P F 2
H20D H 0.573883 0.296656 0.587404 0.184 Uiso 0.416(8) 1 calc R U P F 2
H20E H 0.508317 0.246475 0.598839 0.184 Uiso 0.416(8) 1 calc R U P F 2
H20F H 0.581058 0.217678 0.623147 0.184 Uiso 0.416(8) 1 calc R U P F 2
O7S O 0.6520(4) 0.4219(6) 0.4593(3) 0.087(2) Uiso 0.5 1 d . . P . .
C22S C 0.8000(6) 0.4063(11) 0.5404(5) 0.080(3) Uiso 0.33 1 d D U P G 1
N8S N 0.8347(8) 0.4131(14) 0.5874(5) 0.112(4) Uiso 0.33 1 d D U P G 1
C21S C 0.8242(11) 0.4147(14) 0.4856(6) 0.095(5) Uiso 0.33 1 d D U P G 1
H21A H 0.873254 0.420417 0.488635 0.143 Uiso 0.33 1 calc R U P G 1
H21B H 0.811386 0.367098 0.464551 0.143 Uiso 0.33 1 calc R U P G 1
H21C H 0.803551 0.461991 0.468159 0.143 Uiso 0.33 1 calc R U P G 1
O8S O 0.7373(6) 0.3984(10) 0.5432(6) 0.100(3) Uiso 0.33 1 d D U P G 1
C24S C 0.7984(11) 0.4137(17) 0.6356(8) 0.112(6) Uiso 0.33 1 d D U P G 1
H24A H 0.830647 0.419013 0.666910 0.169 Uiso 0.33 1 calc R U P G 1
H24B H 0.766962 0.458762 0.634139 0.169 Uiso 0.33 1 calc R U P G 1
H24C H 0.773325 0.363641 0.637869 0.169 Uiso 0.33 1 calc R U P G 1
O9S O 0.3187(17) 0.049(2) 0.5075(13) 0.128(9) Uiso 0.2 1 d . . P H 1
C23S C 0.9062(9) 0.400(2) 0.6025(11) 0.138(7) Uiso 0.33 1 d D U P G 1
H23A H 0.915652 0.410305 0.640689 0.207 Uiso 0.33 1 calc R U P G 1
H23B H 0.917930 0.344771 0.594697 0.207 Uiso 0.33 1 calc R U P G 1
H23C H 0.932905 0.436477 0.582341 0.207 Uiso 0.33 1 calc R U P G 1
C5A C 0.6881(7) 0.1493(9) 0.8015(6) 0.082(2) Uiso 0.475(10) 1 d . . P B 2
H5A H 0.732465 0.155877 0.817853 0.099 Uiso 0.475(10) 1 calc R U P B 2
C3A C 0.6154(5) 0.1220(6) 0.7219(4) 0.0480(11) Uiso 0.475(10) 1 d . . P B 2
H3A H 0.608699 0.111547 0.684855 0.058 Uiso 0.475(10) 1 calc R U P B 2
C2A C 0.5603(5) 0.1197(6) 0.7541(4) 0.0511(12) Uiso 0.475(10) 1 d . . P B 2
C4A C 0.6789(5) 0.1396(7) 0.7451(4) 0.0569(13) Uiso 0.475(10) 1 d . . P B 2
C7A C 0.5708(7) 0.1319(9) 0.8108(5) 0.0755(18) Uiso 0.475(10) 1 d . . P B 2
H7A H 0.534104 0.127882 0.832420 0.091 Uiso 0.475(10) 1 calc R U P B 2
C6A C 0.6344(7) 0.1495(10) 0.8333(6) 0.082(2) Uiso 0.475(10) 1 d . . P B 2
H6A H 0.641538 0.161557 0.870154 0.098 Uiso 0.475(10) 1 calc R U P B 2
C2M C 0.8716(7) -0.0235(13) 0.2973(6) 0.121(6) Uani 0.525(10) 1 d . . P B 1
H2M1 H 0.850605 0.010575 0.268987 0.182 Uiso 0.525(10) 1 calc R U P B 1
H2M2 H 0.849468 -0.075841 0.295971 0.182 Uiso 0.525(10) 1 calc R U P B 1
H2M3 H 0.919475 -0.030248 0.292271 0.182 Uiso 0.525(10) 1 calc R U P B 1
C1M C 0.5128(9) 0.1027(13) 0.8589(6) 0.123(6) Uani 0.525(10) 1 d . . P B 1
H1M1 H 0.477475 0.141624 0.848476 0.184 Uiso 0.525(10) 1 calc R U P B 1
H1M2 H 0.533595 0.115917 0.894422 0.184 Uiso 0.525(10) 1 calc R U P B 1
H1M3 H 0.493148 0.049097 0.859439 0.184 Uiso 0.525(10) 1 calc R U P B 1
O10S O 0.3636(9) 0.0057(11) 0.4873(7) 0.087(4) Uiso 0.25 1 d . . P I 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
O8 Cu1 O4 170.34(13) 3_656 . ?
O8 Cu1 O6 90.36(16) 3_656 3_656 ?
O4 Cu1 O6 88.72(17) . 3_656 ?
O8 Cu1 O1 87.90(17) 3_656 . ?
O4 Cu1 O1 90.68(18) . . ?
O6 Cu1 O1 166.02(13) 3_656 . ?
O8 Cu1 O1S 97.38(13) 3_656 . ?
O4 Cu1 O1S 92.23(13) . . ?
O6 Cu1 O1S 101.16(13) 3_656 . ?
O1 Cu1 O1S 92.82(13) . . ?
O8 Cu1 Cu2 85.38(9) 3_656 . ?
O4 Cu1 Cu2 84.96(9) . . ?
O6 Cu1 Cu2 83.81(9) 3_656 . ?
O1 Cu1 Cu2 82.22(10) . . ?
O1S Cu1 Cu2 174.26(9) . . ?
O5 Cu2 O2 169.65(13) 3_656 . ?
O5 Cu2 O3 88.25(16) 3_656 . ?
O2 Cu2 O3 90.63(16) . . ?
O5 Cu2 O7 90.82(17) 3_656 3_656 ?
O2 Cu2 O7 87.64(17) . 3_656 ?
O3 Cu2 O7 165.23(13) . 3_656 ?
O5 Cu2 O2S 94.09(13) 3_656 . ?
O2 Cu2 O2S 96.26(14) . . ?
O3 Cu2 O2S 96.26(14) . . ?
O7 Cu2 O2S 98.50(14) 3_656 . ?
O5 Cu2 Cu1 84.16(9) 3_656 . ?
O2 Cu2 Cu1 85.49(9) . . ?
O3 Cu2 Cu1 82.74(9) . . ?
O7 Cu2 Cu1 82.50(9) 3_656 . ?
O2S Cu2 Cu1 178.00(10) . . ?
C1 O1 Cu1 124.9(3) . . ?
C2S O1S Cu1 124.6(4) . . ?
C1 O2 Cu2 121.0(3) . . ?
Cu2 O2S H1W 116(4) . . ?
Cu2 O2S H2W 135(4) . . ?
H1W O2S H2W 97(2) . . ?
C27 O3 Cu2 124.8(3) . . ?
C27 O4 Cu1 122.8(3) . . ?
C26 O5 Cu2 123.2(3) . 3_656 ?
C26 O6 Cu1 123.2(3) . 3_656 ?
C52 O7 Cu2 124.8(3) . 3_656 ?
C52 O8 Cu1 121.9(3) . 3_656 ?
C4A N1 C9 118.6(7) . . ?
C4A N1 C8 128.1(7) . . ?
C9 N1 C8 113.3(5) . . ?
C9 N1 C4 128.3(5) . . ?
C8 N1 C4 118.3(5) . . ?
C2S N1S C4S 127.1(7) . . ?
C2S N1S C1S 115.3(6) . . ?
C4S N1S C1S 117.6(7) . . ?
C19 N2 C18 112.9(5) . . ?
C19 N2 C20 125.0(4) . . ?
C18 N2 C20 122.0(4) . . ?
C35 N3 C34 112.6(4) . . ?
C35 N3 C32 125.1(4) . . ?
C34 N3 C32 122.3(4) . . ?
C45 N4 C44 113.1(3) . . ?
C45 N4 C46 123.5(3) . . ?
C44 N4 C46 123.4(3) . . ?
O1 C1 O2 125.8(4) . . ?
O1 C1 C2 112.1(5) . . ?
O2 C1 C2 121.9(5) . . ?
O1 C1 C2A 124.0(5) . . ?
O2 C1 C2A 110.0(5) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C7 C2 C3 118.2(8) . . ?
C7 C2 C1 129.0(8) . . ?
C3 C2 C1 112.7(7) . . ?
C14S N4S C15S 116.6(10) . . ?
C14S N4S C16S 122.8(10) . . ?
C15S N4S C16S 119.9(11) . . ?
O4S C10S N3S 128.8(16) . . ?
O4S C10S C12S 118.1(16) . . ?
N3S C10S C12S 111.4(15) . . ?
C6S N2S C7S 129.4(10) . . ?
C6S N2S C8S 120.4(10) . . ?
C7S N2S C8S 110.2(9) . . ?
O3S C6S N2S 132.8(11) . . ?
O3S C6S C5S 122.8(12) . . ?
N2S C6S C5S 104.3(11) . . ?
C10S C12S H12A 109.5 . . ?
C10S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C10S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C14S C13S H13A 109.5 . . ?
C14S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
O5S C14S N4S 121.3(8) . . ?
O5S C14S C13S 126.6(8) . . ?
N4S C14S C13S 112.1(8) . . ?
N4S C16S H16A 109.5 . . ?
N4S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
N4S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
O1S C2S N1S 124.7(7) . . ?
O1S C2S C3S 120.7(6) . . ?
N1S C2S C3S 114.6(7) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N2S C8S H8S1 109.5 . . ?
N2S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
N2S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N2S C7S H7S1 109.5 . . ?
N2S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
N2S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C29 C3M H3MA 109.5 . . ?
C29 C3M H3MB 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
C29 C3M H3MC 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 N1 122.1(8) . . ?
C3 C4 N1 118.2(7) . . ?
C49 C4M H4MA 109.5 . . ?
C49 C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
C49 C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C6 C5 C4 119.2(12) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 121.6(12) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 120.9(11) . . ?
C6 C7 C1M 114.3(11) . . ?
C2 C7 C1M 124.3(11) . . ?
O9 C8 N1 123.3(6) . . ?
O9 C8 C10 127.0(5) . . ?
N1 C8 C10 109.6(5) . . ?
O10 C9 N1 121.8(7) . . ?
O10 C9 C11 130.0(7) . . ?
N1 C9 C11 108.0(5) . . ?
C8 C10 C15 113.2(4) . . ?
C8 C10 C11 102.9(4) . . ?
C15 C10 C11 111.0(4) . . ?
C8 C10 H10 109.8 . . ?
C15 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
C9 C11 C10 106.1(5) . . ?
C9 C11 C12 110.9(4) . . ?
C10 C11 C12 109.1(4) . . ?
C9 C11 H11 110.2 . . ?
C10 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
C17 C12 C11 108.1(5) . . ?
C17 C12 C13 107.0(4) . . ?
C11 C12 C13 105.3(4) . . ?
C17 C12 H12 112.0 . . ?
C11 C12 H12 112.0 . . ?
C13 C12 H12 112.0 . . ?
C19 C13 C14 104.5(5) . . ?
C19 C13 C12 109.7(5) . . ?
C14 C13 C12 110.5(4) . . ?
C19 C13 H13 110.7 . . ?
C14 C13 H13 110.7 . . ?
C12 C13 H13 110.7 . . ?
C18 C14 C13 105.0(4) . . ?
C18 C14 C15 111.5(4) . . ?
C13 C14 C15 109.3(4) . . ?
C18 C14 H14 110.3 . . ?
C13 C14 H14 110.3 . . ?
C15 C14 H14 110.3 . . ?
C16 C15 C10 108.7(4) . . ?
C16 C15 C14 108.1(4) . . ?
C10 C15 C14 105.7(4) . . ?
C16 C15 H15 111.4 . . ?
C10 C15 H15 111.4 . . ?
C14 C15 H15 111.4 . . ?
C17 C16 C15 114.9(4) . . ?
C17 C16 H16 122.6 . . ?
C15 C16 H16 122.6 . . ?
C16 C17 C12 115.1(4) . . ?
C16 C17 H17 122.5 . . ?
C12 C17 H17 122.5 . . ?
O11 C18 N2 125.0(6) . . ?
O11 C18 C14 126.4(5) . . ?
N2 C18 C14 108.6(4) . . ?
O12 C19 N2 123.0(6) . . ?
O12 C19 C13 128.1(6) . . ?
N2 C19 C13 108.9(5) . . ?
C25 C20 C21 120.6(5) . . ?
C25 C20 N2 118.8(4) . . ?
C21 C20 N2 120.5(4) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 122.1(5) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C2M C23 C22 112.9(8) . . ?
C2M C23 C24 127.9(8) . . ?
C22 C23 C24 118.4(5) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 C26 118.3(3) . . ?
C23 C24 C26 121.4(4) . . ?
C20 C25 C24 119.4(4) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O6 C26 O5 125.4(4) . . ?
O6 C26 C24 118.4(3) . . ?
O5 C26 C24 116.1(3) . . ?
O4 C27 O3 124.5(4) . . ?
O4 C27 C28 118.9(4) . . ?
O3 C27 C28 116.6(4) . . ?
C33 C28 C29 119.9(4) . . ?
C33 C28 C27 118.4(3) . . ?
C29 C28 C27 121.7(4) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C3M 114.3(5) . . ?
C28 C29 C3M 127.7(5) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.1 . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 N3 121.0(4) . . ?
C33 C32 N3 118.3(4) . . ?
C28 C33 C32 120.6(4) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
O13 C34 N3 124.8(4) . . ?
O13 C34 C36 127.6(4) . . ?
N3 C34 C36 107.5(4) . . ?
O14 C35 N3 123.0(5) . . ?
O14 C35 C37 128.3(5) . . ?
N3 C35 C37 108.7(4) . . ?
C37 C36 C34 105.9(4) . . ?
C37 C36 C41 110.1(4) . . ?
C34 C36 C41 109.7(4) . . ?
C37 C36 H36 110.3 . . ?
C34 C36 H36 110.3 . . ?
C41 C36 H36 110.3 . . ?
C36 C37 C35 105.2(4) . . ?
C36 C37 C38 110.5(4) . . ?
C35 C37 C38 109.4(4) . . ?
C36 C37 H37 110.5 . . ?
C35 C37 H37 110.5 . . ?
C38 C37 H37 110.5 . . ?
C43 C38 C39 108.2(3) . . ?
C43 C38 C37 107.8(3) . . ?
C39 C38 C37 104.2(4) . . ?
C43 C38 H38 112.1 . . ?
C39 C38 H38 112.1 . . ?
C37 C38 H38 112.1 . . ?
C44 C39 C40 104.9(3) . . ?
C44 C39 C38 111.1(4) . . ?
C40 C39 C38 110.1(3) . . ?
C44 C39 H39 110.2 . . ?
C40 C39 H39 110.2 . . ?
C38 C39 H39 110.2 . . ?
C45 C40 C39 105.0(3) . . ?
C45 C40 C41 110.4(4) . . ?
C39 C40 C41 109.4(3) . . ?
C45 C40 H40 110.6 . . ?
C39 C40 H40 110.6 . . ?
C41 C40 H40 110.6 . . ?
C42 C41 C36 108.2(3) . . ?
C42 C41 C40 108.9(3) . . ?
C36 C41 C40 105.3(4) . . ?
C42 C41 H41 111.4 . . ?
C36 C41 H41 111.4 . . ?
C40 C41 H41 111.4 . . ?
C43 C42 C41 114.8(4) . . ?
C43 C42 H42 122.6 . . ?
C41 C42 H42 122.6 . . ?
C42 C43 C38 115.0(4) . . ?
C42 C43 H43 122.5 . . ?
C38 C43 H43 122.5 . . ?
O16 C44 N4 124.5(4) . . ?
O16 C44 C39 127.5(4) . . ?
N4 C44 C39 108.0(3) . . ?
O15 C45 N4 124.5(4) . . ?
O15 C45 C40 126.9(4) . . ?
N4 C45 C40 108.6(3) . . ?
C47 C46 C51 121.1(4) . . ?
C47 C46 N4 119.5(4) . . ?
C51 C46 N4 119.4(3) . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 122.0(4) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C50 C49 C48 117.6(4) . . ?
C50 C49 C4M 126.1(5) . . ?
C48 C49 C4M 116.0(5) . . ?
C50 C49 H49 121.1 . . ?
C48 C49 H49 121.3 . . ?
C49 C50 C51 120.5(4) . . ?
C49 C50 C52 122.6(4) . . ?
C51 C50 C52 116.8(4) . . ?
C46 C51 C50 119.2(4) . . ?
C46 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
O7 C52 O8 125.0(4) . . ?
O7 C52 C50 117.6(3) . . ?
O8 C52 C50 117.4(3) . . ?
N4S C15S H15A 109.5 . . ?
N4S C15S H15B 109.5 . . ?
H15A C15S H15B 109.5 . . ?
N4S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C19S N5S C18S 139.7(13) . . ?
C19S N5S C20S 110.5(12) . . ?
C18S N5S C20S 109.7(13) . . ?
C10S N3S C11S 116.9(19) . . ?
C10S N3S C9S 101.5(17) . . ?
C11S N3S C9S 142(2) . . ?
C18S C17S H17A 109.5 . . ?
C18S C17S H17B 109.5 . . ?
H17A C17S H17B 109.5 . . ?
C18S C17S H17C 109.5 . . ?
H17A C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
O6S C18S N5S 123.2(13) . . ?
O6S C18S C17S 132.0(16) . . ?
N5S C18S C17S 104.8(15) . . ?
N5S C19S H19A 109.5 . . ?
N5S C19S H19B 109.5 . . ?
H19A C19S H19B 109.5 . . ?
N5S C19S H19C 109.5 . . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
N5S C20S H20A 109.5 . . ?
N5S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
N5S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
N3S C11S H11A 109.5 . . ?
N3S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N3S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N3S C9S H9S1 109.5 . . ?
N3S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
N3S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
C14T N4T C13T 107.9(14) . . ?
C14T N4T C16T 122.9(10) . . ?
C13T N4T C16T 115.5(15) . . ?
O5T C14T N4T 122.9(9) . . ?
O5T C14T C15T 115.3(11) . . ?
N4T C14T C15T 115.5(11) . . ?
N4T C13T H13D 109.5 . . ?
N4T C13T H13E 109.5 . . ?
H13D C13T H13E 109.5 . . ?
N4T C13T H13F 109.5 . . ?
H13D C13T H13F 109.5 . . ?
H13E C13T H13F 109.5 . . ?
C14T C15T H15D 109.5 . . ?
C14T C15T H15E 109.5 . . ?
H15D C15T H15E 109.5 . . ?
C14T C15T H15F 109.5 . . ?
H15D C15T H15F 109.5 . . ?
H15E C15T H15F 109.5 . . ?
N4T C16T H16D 109.5 . . ?
N4T C16T H16E 109.5 . . ?
H16D C16T H16E 109.5 . . ?
N4T C16T H16F 109.5 . . ?
H16D C16T H16F 109.5 . . ?
H16E C16T H16F 109.5 . . ?
O4T C10T N3T 117.2(17) . . ?
O4T C10T C9T 130.7(18) . . ?
N3T C10T C9T 112.0(17) . . ?
N3T C12T H12D 109.5 . . ?
N3T C12T H12E 109.5 . . ?
H12D C12T H12E 109.5 . . ?
N3T C12T H12F 109.5 . . ?
H12D C12T H12F 109.5 . . ?
H12E C12T H12F 109.5 . . ?
C10T N3T C12T 123.0(16) . . ?
C10T N3T C11T 129.6(16) . . ?
C12T N3T C11T 106.2(17) . . ?
N3T C11T H11D 109.5 . . ?
N3T C11T H11E 109.5 . . ?
H11D C11T H11E 109.5 . . ?
N3T C11T H11F 109.5 . . ?
H11D C11T H11F 109.5 . . ?
H11E C11T H11F 109.5 . . ?
C10T C9T H9T1 109.5 . . ?
C10T C9T H9T2 109.5 . . ?
H9T1 C9T H9T2 109.5 . . ?
C10T C9T H9T3 109.5 . . ?
H9T1 C9T H9T3 109.5 . . ?
H9T2 C9T H9T3 109.5 . . ?
O3T C6T N2T 115.7(9) . . ?
O3T C6T C8T 111.0(10) . . ?
N2T C6T C8T 133.3(11) . . ?
C6T N2T C7T 114.9(9) . . ?
C6T N2T C5T 109.5(10) . . ?
C7T N2T C5T 135.2(12) . . ?
C6T C8T H8T1 109.5 . . ?
C6T C8T H8T2 109.5 . . ?
H8T1 C8T H8T2 109.5 . . ?
C6T C8T H8T3 109.5 . . ?
H8T1 C8T H8T3 109.5 . . ?
H8T2 C8T H8T3 109.5 . . ?
N2T C5T H5T1 109.5 . . ?
N2T C5T H5T2 109.5 . . ?
H5T1 C5T H5T2 109.5 . . ?
N2T C5T H5T3 109.5 . . ?
H5T1 C5T H5T3 109.5 . . ?
H5T2 C5T H5T3 109.5 . . ?
N2T C7T H7T1 109.5 . . ?
N2T C7T H7T2 109.5 . . ?
H7T1 C7T H7T2 109.5 . . ?
N2T C7T H7T3 109.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 109.5 . . ?
C18T N5T C19T 118.9(12) . . ?
C18T N5T C17T 124.2(11) . . ?
C19T N5T C17T 116.4(12) . . ?
N5T C19T H19D 109.5 . . ?
N5T C19T H19E 109.5 . . ?
H19D C19T H19E 109.5 . . ?
N5T C19T H19F 109.5 . . ?
H19D C19T H19F 109.5 . . ?
H19E C19T H19F 109.5 . . ?
N5T C17T H17D 109.5 . . ?
N5T C17T H17E 109.5 . . ?
H17D C17T H17E 109.5 . . ?
N5T C17T H17F 109.5 . . ?
H17D C17T H17F 109.5 . . ?
H17E C17T H17F 109.5 . . ?
O6T C18T N5T 116.7(12) . . ?
O6T C18T C20T 120.2(12) . . ?
N5T C18T C20T 122.2(14) . . ?
C18T C20T H20D 109.5 . . ?
C18T C20T H20E 109.5 . . ?
H20D C20T H20E 109.5 . . ?
C18T C20T H20F 109.5 . . ?
H20D C20T H20F 109.5 . . ?
H20E C20T H20F 109.5 . . ?
O8S C22S N8S 113.8(14) . . ?
O8S C22S C21S 117.0(14) . . ?
N8S C22S C21S 128.9(14) . . ?
C22S N8S C23S 130.1(17) . . ?
C22S N8S C24S 119.0(16) . . ?
C23S N8S C24S 108.9(12) . . ?
C22S C21S H21A 109.5 . . ?
C22S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C22S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
N8S C24S H24A 109.5 . . ?
N8S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
N8S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
N8S C23S H23A 109.5 . . ?
N8S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
N8S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C6A C5A C4A 122.3(13) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
C4A C3A C2A 119.4(8) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C2A C7A 120.5(9) . . ?
C3A C2A C1 125.2(8) . . ?
C7A C2A C1 114.0(8) . . ?
N1 C4A C3A 121.9(8) . . ?
N1 C4A C5A 118.6(10) . . ?
C3A C4A C5A 118.8(10) . . ?
C6A C7A C2A 119.3(12) . . ?
C6A C7A H7A 120.3 . . ?
C2A C7A H7A 120.3 . . ?
C7A C6A C5A 119.3(13) . . ?
C7A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C23 C2M H2M1 109.5 . . ?
C23 C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
C23 C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C7 C1M H1M1 109.5 . . ?
C7 C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
C7 C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 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 O8 1.953(3) 3_656 ?
Cu1 O4 1.958(3) . ?
Cu1 O6 1.969(3) 3_656 ?
Cu1 O1 1.971(3) . ?
Cu1 O1S 2.140(3) . ?
Cu1 Cu2 2.6394(8) . ?
Cu2 O5 1.951(3) 3_656 ?
Cu2 O2 1.952(3) . ?
Cu2 O3 1.965(3) . ?
Cu2 O7 1.967(3) 3_656 ?
Cu2 O2S 2.143(3) . ?
O4S C10S 1.256(9) . ?
O1 C1 1.221(5) . ?
O1S C2S 1.253(8) . ?
O2 C1 1.273(5) . ?
O2S H1W 0.881(10) . ?
O2S H2W 0.883(10) . ?
O3 C27 1.260(5) . ?
O4 C27 1.250(5) . ?
O5 C26 1.269(5) . ?
O6 C26 1.241(5) . ?
O7 C52 1.247(5) . ?
O8 C52 1.262(5) . ?
O9 C8 1.244(7) . ?
O10 C9 1.218(7) . ?
O11 C18 1.229(6) . ?
O12 C19 1.208(7) . ?
O13 C34 1.218(6) . ?
O14 C35 1.222(6) . ?
O15 C45 1.219(5) . ?
O16 C44 1.211(5) . ?
N1 C4A 1.262(12) . ?
N1 C9 1.367(8) . ?
N1 C8 1.369(7) . ?
N1 C4 1.600(11) . ?
N1S C2S 1.305(9) . ?
N1S C4S 1.408(10) . ?
N1S C1S 1.500(11) . ?
N2 C19 1.378(7) . ?
N2 C18 1.388(7) . ?
N2 C20 1.421(7) . ?
N3 C35 1.364(6) . ?
N3 C34 1.411(6) . ?
N3 C32 1.424(6) . ?
N4 C45 1.378(5) . ?
N4 C44 1.387(5) . ?
N4 C46 1.424(5) . ?
C1 C2 1.469(9) . ?
C1 C2A 1.546(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 C7 1.350(14) . ?
C2 C3 1.414(10) . ?
O3S C6S 1.250(8) . ?
O5S C14S 1.246(8) . ?
N4S C14S 1.339(9) . ?
N4S C15S 1.480(9) . ?
N4S C16S 1.488(9) . ?
C10S N3S 1.339(9) . ?
C10S C12S 1.529(10) . ?
N2S C6S 1.334(9) . ?
N2S C7S 1.458(8) . ?
N2S C8S 1.465(9) . ?
C6S C5S 1.521(9) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S C14S 1.540(8) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C2S C3S 1.528(10) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C3 C4 1.369(13) . ?
C3 H3 0.9500 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C3M C29 1.497(9) . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.367(15) . ?
C4M C49 1.570(9) . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C6 1.362(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.347(17) . ?
C6 H6 0.9500 . ?
C7 C1M 1.51(2) . ?
C8 C10 1.515(8) . ?
C9 C11 1.504(9) . ?
C10 C15 1.528(8) . ?
C10 C11 1.530(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.553(8) . ?
C11 H11 1.0000 . ?
C12 C17 1.502(7) . ?
C12 C13 1.562(9) . ?
C12 H12 1.0000 . ?
C13 C19 1.522(8) . ?
C13 C14 1.530(8) . ?
C13 H13 1.0000 . ?
C14 C18 1.516(8) . ?
C14 C15 1.538(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.495(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.320(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C20 C25 1.390(6) . ?
C20 C21 1.394(8) . ?
C21 C22 1.364(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(8) . ?
C22 H22 0.9500 . ?
C23 C2M 1.383(18) . ?
C23 C24 1.402(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(6) . ?
C24 C26 1.497(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.494(5) . ?
C28 C33 1.374(6) . ?
C28 C29 1.415(6) . ?
C29 C30 1.400(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C34 C36 1.510(7) . ?
C35 C37 1.521(7) . ?
C36 C37 1.493(7) . ?
C36 C41 1.547(7) . ?
C36 H36 1.0000 . ?
C37 C38 1.563(7) . ?
C37 H37 1.0000 . ?
C38 C43 1.492(7) . ?
C38 C39 1.551(6) . ?
C38 H38 1.0000 . ?
C39 C44 1.520(6) . ?
C39 C40 1.524(6) . ?
C39 H39 1.0000 . ?
C40 C45 1.513(6) . ?
C40 C41 1.555(6) . ?
C40 H40 1.0000 . ?
C41 C42 1.475(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.325(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C46 C47 1.379(6) . ?
C46 C51 1.380(5) . ?
C47 C48 1.367(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.403(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(6) . ?
C50 C52 1.502(5) . ?
C51 H51 0.9500 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
N5S C19S 1.330(18) . ?
N5S C18S 1.339(17) . ?
N5S C20S 1.54(2) . ?
N3S C11S 1.475(10) . ?
N3S C9S 1.478(10) . ?
O6S C18S 1.255(17) . ?
C17S C18S 1.42(2) . ?
C17S H17A 0.9800 . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
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 H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
N4T C14T 1.341(9) . ?
N4T C13T 1.470(10) . ?
N4T C16T 1.492(9) . ?
C14T O5T 1.264(8) . ?
C14T C15T 1.519(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 O4T 1.243(9) . ?
C10T N3T 1.339(9) . ?
C10T C9T 1.530(10) . ?
C12T N3T 1.473(10) . ?
C12T H12D 0.9800 . ?
C12T H12E 0.9800 . ?
C12T H12F 0.9800 . ?
N3T C11T 1.480(10) . ?
C11T H11D 0.9800 . ?
C11T H11E 0.9800 . ?
C11T H11F 0.9800 . ?
C9T H9T1 0.9800 . ?
C9T H9T2 0.9800 . ?
C9T H9T3 0.9800 . ?
C6T O3T 1.261(9) . ?
C6T N2T 1.340(9) . ?
C6T C8T 1.504(9) . ?
N2T C7T 1.471(9) . ?
N2T C5T 1.491(10) . ?
C8T H8T1 0.9800 . ?
C8T H8T2 0.9800 . ?
C8T H8T3 0.9800 . ?
C5T H5T1 0.9800 . ?
C5T H5T2 0.9800 . ?
C5T H5T3 0.9800 . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
N5T C18T 1.341(9) . ?
N5T C19T 1.460(9) . ?
N5T C17T 1.473(9) . ?
C19T H19D 0.9800 . ?
C19T H19E 0.9800 . ?
C19T H19F 0.9800 . ?
O6T C18T 1.277(9) . ?
C17T H17D 0.9800 . ?
C17T H17E 0.9800 . ?
C17T H17F 0.9800 . ?
C18T C20T 1.520(9) . ?
C20T H20D 0.9800 . ?
C20T H20E 0.9800 . ?
C20T H20F 0.9800 . ?
C22S O8S 1.264(9) . ?
C22S N8S 1.326(9) . ?
C22S C21S 1.507(10) . ?
N8S C23S 1.460(10) . ?
N8S C24S 1.464(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 C6A 1.39(2) . ?
C5A C4A 1.428(17) . ?
C5A H5A 0.9500 . ?
C3A C4A 1.380(14) . ?
C3A C2A 1.420(12) . ?
C3A H3A 0.9500 . ?
C2A C7A 1.443(16) . ?
C7A C6A 1.377(19) . ?
C7A H7A 0.9500 . ?
C6A H6A 0.9500 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 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 10.5(7) . . . . ?
Cu1 O1 C1 C2 -163.3(5) . . . . ?
Cu1 O1 C1 C2A -174.3(5) . . . . ?
Cu2 O2 C1 O1 -6.9(7) . . . . ?
Cu2 O2 C1 C2 166.3(5) . . . . ?
Cu2 O2 C1 C2A 177.4(4) . . . . ?
O1 C1 C2 C7 13.9(12) . . . . ?
O2 C1 C2 C7 -160.2(9) . . . . ?
O1 C1 C2 C3 -169.9(6) . . . . ?
O2 C1 C2 C3 16.0(10) . . . . ?
C7S N2S C6S O3S 177.9(15) . . . . ?
C8S N2S C6S O3S 1(3) . . . . ?
C7S N2S C6S C5S -5(2) . . . . ?
C8S N2S C6S C5S 178.7(18) . . . . ?
C15S N4S C14S O5S -5.5(18) . . . . ?
C16S N4S C14S O5S -175.7(12) . . . . ?
C15S N4S C14S C13S 174.0(11) . . . . ?
C16S N4S C14S C13S 3.8(17) . . . . ?
Cu1 O1S C2S N1S -108.6(8) . . . . ?
Cu1 O1S C2S C3S 68.7(8) . . . . ?
C4S N1S C2S O1S -169.9(10) . . . . ?
C1S N1S C2S O1S 8.1(13) . . . . ?
C4S N1S C2S C3S 12.6(15) . . . . ?
C1S N1S C2S C3S -169.4(8) . . . . ?
C7 C2 C3 C4 -2.2(14) . . . . ?
C1 C2 C3 C4 -178.8(8) . . . . ?
C2 C3 C4 C5 4.5(15) . . . . ?
C2 C3 C4 N1 -179.7(7) . . . . ?
C9 N1 C4 C5 -109.9(10) . . . . ?
C8 N1 C4 C5 66.9(11) . . . . ?
C9 N1 C4 C3 74.4(10) . . . . ?
C8 N1 C4 C3 -108.8(8) . . . . ?
C3 C4 C5 C6 -6.8(18) . . . . ?
N1 C4 C5 C6 177.5(10) . . . . ?
C4 C5 C6 C7 7(2) . . . . ?
C5 C6 C7 C2 -5(2) . . . . ?
C5 C6 C7 C1M -177.2(14) . . . . ?
C3 C2 C7 C6 2.4(17) . . . . ?
C1 C2 C7 C6 178.3(10) . . . . ?
C3 C2 C7 C1M 173.9(13) . . . . ?
C1 C2 C7 C1M -10(2) . . . . ?
C4A N1 C8 O9 -1.8(10) . . . . ?
C9 N1 C8 O9 178.1(6) . . . . ?
C4 N1 C8 O9 0.8(8) . . . . ?
C4A N1 C8 C10 -179.5(7) . . . . ?
C9 N1 C8 C10 0.5(6) . . . . ?
C4 N1 C8 C10 -176.8(5) . . . . ?
C4A N1 C9 O10 -5.6(9) . . . . ?
C8 N1 C9 O10 174.4(5) . . . . ?
C4 N1 C9 O10 -8.6(9) . . . . ?
C4A N1 C9 C11 178.7(6) . . . . ?
C8 N1 C9 C11 -1.2(6) . . . . ?
C4 N1 C9 C11 175.7(5) . . . . ?
O9 C8 C10 C15 63.0(7) . . . . ?
N1 C8 C10 C15 -119.4(4) . . . . ?
O9 C8 C10 C11 -177.1(6) . . . . ?
N1 C8 C10 C11 0.5(5) . . . . ?
O10 C9 C11 C10 -173.7(6) . . . . ?
N1 C9 C11 C10 1.5(5) . . . . ?
O10 C9 C11 C12 -55.4(8) . . . . ?
N1 C9 C11 C12 119.8(4) . . . . ?
C8 C10 C11 C9 -1.1(5) . . . . ?
C15 C10 C11 C9 120.2(4) . . . . ?
C8 C10 C11 C12 -120.6(5) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
C9 C11 C12 C17 -63.5(6) . . . . ?
C10 C11 C12 C17 53.0(6) . . . . ?
C9 C11 C12 C13 -177.6(4) . . . . ?
C10 C11 C12 C13 -61.1(5) . . . . ?
C17 C12 C13 C19 60.1(5) . . . . ?
C11 C12 C13 C19 174.9(4) . . . . ?
C17 C12 C13 C14 -54.6(5) . . . . ?
C11 C12 C13 C14 60.3(5) . . . . ?
C19 C13 C14 C18 3.3(5) . . . . ?
C12 C13 C14 C18 121.2(4) . . . . ?
C19 C13 C14 C15 -116.5(5) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C8 C10 C15 C16 61.2(5) . . . . ?
C11 C10 C15 C16 -53.9(5) . . . . ?
C8 C10 C15 C14 177.0(4) . . . . ?
C11 C10 C15 C14 61.9(4) . . . . ?
C18 C14 C15 C16 -62.0(5) . . . . ?
C13 C14 C15 C16 53.7(5) . . . . ?
C18 C14 C15 C10 -178.2(4) . . . . ?
C13 C14 C15 C10 -62.5(4) . . . . ?
C10 C15 C16 C17 55.1(7) . . . . ?
C14 C15 C16 C17 -59.2(7) . . . . ?
C15 C16 C17 C12 2.0(8) . . . . ?
C11 C12 C17 C16 -57.7(7) . . . . ?
C13 C12 C17 C16 55.2(7) . . . . ?
C19 N2 C18 O11 177.2(5) . . . . ?
C20 N2 C18 O11 1.4(7) . . . . ?
C19 N2 C18 C14 0.0(6) . . . . ?
C20 N2 C18 C14 -175.7(4) . . . . ?
C13 C14 C18 O11 -179.3(5) . . . . ?
C15 C14 C18 O11 -61.0(6) . . . . ?
C13 C14 C18 N2 -2.2(5) . . . . ?
C15 C14 C18 N2 116.1(4) . . . . ?
C18 N2 C19 O12 -176.7(6) . . . . ?
C20 N2 C19 O12 -1.1(10) . . . . ?
C18 N2 C19 C13 2.3(7) . . . . ?
C20 N2 C19 C13 177.8(4) . . . . ?
C14 C13 C19 O12 175.4(7) . . . . ?
C12 C13 C19 O12 56.9(9) . . . . ?
C14 C13 C19 N2 -3.5(6) . . . . ?
C12 C13 C19 N2 -121.9(5) . . . . ?
C19 N2 C20 C25 -74.2(7) . . . . ?
C18 N2 C20 C25 101.0(5) . . . . ?
C19 N2 C20 C21 105.9(6) . . . . ?
C18 N2 C20 C21 -78.9(7) . . . . ?
C25 C20 C21 C22 -0.1(9) . . . . ?
N2 C20 C21 C22 179.8(6) . . . . ?
C20 C21 C22 C23 0.6(11) . . . . ?
C21 C22 C23 C2M -172.1(11) . . . . ?
C21 C22 C23 C24 -1.0(11) . . . . ?
C2M C23 C24 C25 170.6(11) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C2M C23 C24 C26 -7.2(13) . . . . ?
C22 C23 C24 C26 -176.7(5) . . . . ?
C21 C20 C25 C24 0.2(7) . . . . ?
N2 C20 C25 C24 -179.8(4) . . . . ?
C23 C24 C25 C20 -0.7(7) . . . . ?
C26 C24 C25 C20 177.2(4) . . . . ?
Cu1 O6 C26 O5 -4.8(6) 3_656 . . . ?
Cu1 O6 C26 C24 171.6(3) 3_656 . . . ?
Cu2 O5 C26 O6 0.9(6) 3_656 . . . ?
Cu2 O5 C26 C24 -175.6(3) 3_656 . . . ?
C25 C24 C26 O6 172.8(4) . . . . ?
C23 C24 C26 O6 -9.4(6) . . . . ?
C25 C24 C26 O5 -10.4(6) . . . . ?
C23 C24 C26 O5 167.4(5) . . . . ?
Cu1 O4 C27 O3 0.6(7) . . . . ?
Cu1 O4 C27 C28 179.6(3) . . . . ?
Cu2 O3 C27 O4 2.9(7) . . . . ?
Cu2 O3 C27 C28 -176.1(3) . . . . ?
O4 C27 C28 C33 177.5(4) . . . . ?
O3 C27 C28 C33 -3.5(6) . . . . ?
O4 C27 C28 C29 -1.4(6) . . . . ?
O3 C27 C28 C29 177.7(4) . . . . ?
C33 C28 C29 C30 0.9(7) . . . . ?
C27 C28 C29 C30 179.7(5) . . . . ?
C33 C28 C29 C3M -177.4(7) . . . . ?
C27 C28 C29 C3M 1.4(9) . . . . ?
C28 C29 C30 C31 -1.2(9) . . . . ?
C3M C29 C30 C31 177.3(7) . . . . ?
C29 C30 C31 C32 1.0(9) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C30 C31 C32 N3 -177.1(5) . . . . ?
C35 N3 C32 C31 -76.6(6) . . . . ?
C34 N3 C32 C31 105.2(5) . . . . ?
C35 N3 C32 C33 106.7(5) . . . . ?
C34 N3 C32 C33 -71.5(6) . . . . ?
C29 C28 C33 C32 -0.3(6) . . . . ?
C27 C28 C33 C32 -179.2(4) . . . . ?
C31 C32 C33 C28 0.2(7) . . . . ?
N3 C32 C33 C28 176.9(4) . . . . ?
C35 N3 C34 O13 -176.4(5) . . . . ?
C32 N3 C34 O13 2.0(7) . . . . ?
C35 N3 C34 C36 0.8(5) . . . . ?
C32 N3 C34 C36 179.2(4) . . . . ?
C34 N3 C35 O14 179.3(5) . . . . ?
C32 N3 C35 O14 0.9(8) . . . . ?
C34 N3 C35 C37 0.2(5) . . . . ?
C32 N3 C35 C37 -178.1(4) . . . . ?
O13 C34 C36 C37 175.7(5) . . . . ?
N3 C34 C36 C37 -1.5(5) . . . . ?
O13 C34 C36 C41 56.8(6) . . . . ?
N3 C34 C36 C41 -120.4(4) . . . . ?
C34 C36 C37 C35 1.6(5) . . . . ?
C41 C36 C37 C35 120.2(4) . . . . ?
C34 C36 C37 C38 -116.4(4) . . . . ?
C41 C36 C37 C38 2.2(5) . . . . ?
O14 C35 C37 C36 179.8(5) . . . . ?
N3 C35 C37 C36 -1.2(5) . . . . ?
O14 C35 C37 C38 -61.4(7) . . . . ?
N3 C35 C37 C38 117.6(4) . . . . ?
C36 C37 C38 C43 51.6(5) . . . . ?
C35 C37 C38 C43 -63.8(4) . . . . ?
C36 C37 C38 C39 -63.2(5) . . . . ?
C35 C37 C38 C39 -178.6(3) . . . . ?
C43 C38 C39 C44 61.8(4) . . . . ?
C37 C38 C39 C44 176.3(3) . . . . ?
C43 C38 C39 C40 -54.0(5) . . . . ?
C37 C38 C39 C40 60.6(4) . . . . ?
C44 C39 C40 C45 0.0(5) . . . . ?
C38 C39 C40 C45 119.6(4) . . . . ?
C44 C39 C40 C41 -118.5(4) . . . . ?
C38 C39 C40 C41 1.1(5) . . . . ?
C37 C36 C41 C42 -55.7(5) . . . . ?
C34 C36 C41 C42 60.6(5) . . . . ?
C37 C36 C41 C40 60.7(4) . . . . ?
C34 C36 C41 C40 176.9(3) . . . . ?
C45 C40 C41 C42 -61.7(4) . . . . ?
C39 C40 C41 C42 53.4(5) . . . . ?
C45 C40 C41 C36 -177.6(3) . . . . ?
C39 C40 C41 C36 -62.5(4) . . . . ?
C36 C41 C42 C43 56.6(5) . . . . ?
C40 C41 C42 C43 -57.4(5) . . . . ?
C41 C42 C43 C38 0.9(6) . . . . ?
C39 C38 C43 C42 56.0(5) . . . . ?
C37 C38 C43 C42 -56.2(5) . . . . ?
C45 N4 C44 O16 -174.3(4) . . . . ?
C46 N4 C44 O16 3.1(7) . . . . ?
C45 N4 C44 C39 6.9(5) . . . . ?
C46 N4 C44 C39 -175.7(3) . . . . ?
C40 C39 C44 O16 177.3(5) . . . . ?
C38 C39 C44 O16 58.4(6) . . . . ?
C40 C39 C44 N4 -3.9(5) . . . . ?
C38 C39 C44 N4 -122.9(4) . . . . ?
C44 N4 C45 O15 171.2(5) . . . . ?
C46 N4 C45 O15 -6.2(7) . . . . ?
C44 N4 C45 C40 -6.9(5) . . . . ?
C46 N4 C45 C40 175.7(4) . . . . ?
C39 C40 C45 O15 -174.1(5) . . . . ?
C41 C40 C45 O15 -56.3(6) . . . . ?
C39 C40 C45 N4 3.9(5) . . . . ?
C41 C40 C45 N4 121.7(4) . . . . ?
C45 N4 C46 C47 -114.4(5) . . . . ?
C44 N4 C46 C47 68.4(5) . . . . ?
C45 N4 C46 C51 66.7(5) . . . . ?
C44 N4 C46 C51 -110.5(4) . . . . ?
C51 C46 C47 C48 0.7(7) . . . . ?
N4 C46 C47 C48 -178.2(5) . . . . ?
C46 C47 C48 C49 -0.3(8) . . . . ?
C47 C48 C49 C50 -1.7(8) . . . . ?
C47 C48 C49 C4M 173.1(6) . . . . ?
C48 C49 C50 C51 3.4(7) . . . . ?
C4M C49 C50 C51 -170.8(6) . . . . ?
C48 C49 C50 C52 179.3(4) . . . . ?
C4M C49 C50 C52 5.1(8) . . . . ?
C47 C46 C51 C50 1.0(6) . . . . ?
N4 C46 C51 C50 179.9(3) . . . . ?
C49 C50 C51 C46 -3.1(6) . . . . ?
C52 C50 C51 C46 -179.2(3) . . . . ?
Cu2 O7 C52 O8 -7.1(7) 3_656 . . . ?
Cu2 O7 C52 C50 171.2(3) 3_656 . . . ?
Cu1 O8 C52 O7 4.1(6) 3_656 . . . ?
Cu1 O8 C52 C50 -174.2(3) 3_656 . . . ?
C49 C50 C52 O7 -168.6(4) . . . . ?
C51 C50 C52 O7 7.5(5) . . . . ?
C49 C50 C52 O8 9.9(6) . . . . ?
C51 C50 C52 O8 -174.1(4) . . . . ?
O4S C10S N3S C11S -161(2) . . . . ?
C12S C10S N3S C11S 4(3) . . . . ?
O4S C10S N3S C9S 19(3) . . . . ?
C12S C10S N3S C9S -176(2) . . . . ?
C19S N5S C18S O6S -178.4(17) . . . . ?
C20S N5S C18S O6S 4.8(19) . . . . ?
C19S N5S C18S C17S 0(2) . . . . ?
C20S N5S C18S C17S -177.1(13) . . . . ?
C13T N4T C14T O5T -60(2) . . . . ?
C16T N4T C14T O5T 161.4(13) . . . . ?
C13T N4T C14T C15T 148.8(17) . . . . ?
C16T N4T C14T C15T 10.5(18) . . . . ?
O4T C10T N3T C12T 12(3) . . . . ?
C9T C10T N3T C12T -170(2) . . . . ?
O4T C10T N3T C11T 178(2) . . . . ?
C9T C10T N3T C11T -4(3) . . . . ?
O3T C6T N2T C7T -178.1(11) . . . . ?
C8T C6T N2T C7T 5(2) . . . . ?
O3T C6T N2T C5T -5(2) . . . . ?
C8T C6T N2T C5T 179(2) . . . . ?
C19T N5T C18T O6T -164.9(17) . . . . ?
C17T N5T C18T O6T 7(3) . . . . ?
C19T N5T C18T C20T 4(3) . . . . ?
C17T N5T C18T C20T 176.2(16) . . . . ?
O8S C22S N8S C23S 160(3) . . . . ?
C21S C22S N8S C23S -26(4) . . . . ?
O8S C22S N8S C24S -2(3) . . . . ?
C21S C22S N8S C24S 171(2) . . . . ?
C4A C3A C2A C7A -2.9(15) . . . . ?
C4A C3A C2A C1 -176.2(8) . . . . ?
O1 C1 C2A C3A -175.1(8) . . . . ?
O2 C1 C2A C3A 0.8(11) . . . . ?
O1 C1 C2A C7A 11.3(11) . . . . ?
O2 C1 C2A C7A -172.9(8) . . . . ?
C9 N1 C4A C3A 84.5(11) . . . . ?
C8 N1 C4A C3A -95.5(11) . . . . ?
C9 N1 C4A C5A -104.3(10) . . . . ?
C8 N1 C4A C5A 75.6(12) . . . . ?
C2A C3A C4A N1 175.6(9) . . . . ?
C2A C3A C4A C5A 4.5(15) . . . . ?
C6A C5A C4A N1 -177.9(12) . . . . ?
C6A C5A C4A C3A -6.5(19) . . . . ?
C3A C2A C7A C6A 3.0(17) . . . . ?
C1 C2A C7A C6A 177.0(11) . . . . ?
C2A C7A C6A C5A -5(2) . . . . ?
C4A C5A C6A C7A 7(2) . . . . ?
