#------------------------------------------------------------------------------
#$Date: 2023-10-26 01:58:30 +0300 (Thu, 26 Oct 2023) $
#$Revision: 287120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714320.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_7714320
loop_
_publ_author_name
'Gregoliński, Janusz'
'Fedorowicz, Dominka'
'Ślepokura, Katarzyna'
'Kłak, Julia'
'Witwicki, Maciej'
_publ_section_title
;
 Hexa- and octanuclear copper(II) complexes with tetraeicosaaza amine
 macrocycle
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02993J
_journal_year                    2023
_chemical_formula_moiety
'[Cu8 (C96 H136 N24) 2(S O4) 16(H2 O)], 6(S O4), 2(C2 H3 N), 33.5(H2 O)'
_chemical_formula_sum            'C100 H241 Cu8 N26 O81.5 S8'
_chemical_formula_weight         3876.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                104.80(2)
_cell_angle_beta                 104.09(2)
_cell_angle_gamma                112.11(2)
_cell_formula_units_Z            1
_cell_length_a                   15.591(3)
_cell_length_b                   17.137(2)
_cell_length_c                   18.252(3)
_cell_measurement_reflns_used    19174
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.4530
_cell_measurement_theta_min      2.6800
_cell_volume                     4042.0(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku, XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55035
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.592
_diffrn_reflns_theta_min         2.706
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             2035
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         15514
_refine_ls_number_restraints     421
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1146P)²+4.2204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10376
_reflns_number_total             15514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02993j2.cif
_cod_data_source_block           3_cul88s1
_cod_original_cell_volume        4042.0(13)
_cod_database_code               7714320
_shelx_shelxl_version_number     2014/7
_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_min   0.752
_shelx_estimated_absorpt_t_max   0.915
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.66203(6) 0.92567(5) 0.22628(4) 0.04355(19) Uani 1 1 d . . . . .
Cu2 Cu 0.36422(6) 0.50528(5) 0.23821(5) 0.0493(2) Uani 1 1 d . . . . .
Cu3 Cu 0.23703(6) 0.05761(5) 0.21359(4) 0.04137(19) Uani 1 1 d . . . . .
Cu4 Cu 0.17774(6) -0.14186(6) 0.44106(5) 0.0515(2) Uani 1 1 d . . . . .
N1 N 0.7151(3) 0.8982(3) 0.1447(3) 0.0469(10) Uani 1 1 d . . . . .
N2 N 0.5834(4) 0.7848(3) 0.1845(3) 0.0490(10) Uani 1 1 d . . . . .
H2 H 0.5109 0.7682 0.1687 0.059 Uiso 1 1 calc R U . . .
N3 N 0.4496(3) 0.6380(3) 0.2513(3) 0.0496(11) Uani 1 1 d . . . . .
H3 H 0.4090 0.6480 0.2065 0.060 Uiso 1 1 calc R U . . .
N4 N 0.3536(3) 0.5654(3) 0.3372(3) 0.0494(11) Uani 1 1 d . . . . .
N5 N 0.3048(3) 0.3941(3) 0.2650(3) 0.0475(10) Uani 1 1 d . . . . .
H5 H 0.2522 0.3431 0.2128 0.057 Uiso 1 1 calc R U . . .
N6 N 0.3040(3) 0.1917(3) 0.2190(2) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.2506 0.1955 0.1791 0.047 Uiso 1 1 calc R U . . .
N7 N 0.2965(3) 0.0384(3) 0.1345(2) 0.0389(9) Uani 1 1 d . . . . .
N8 N 0.1929(3) -0.0836(3) 0.1835(3) 0.0450(10) Uani 1 1 d . . . . .
H8 H 0.2507 -0.0843 0.2214 0.054 Uiso 1 1 calc R U . . .
C1 C 0.7853(4) 0.9678(4) 0.1384(4) 0.0544(14) Uani 1 1 d . . . . .
C2 C 0.8293(5) 0.9512(5) 0.0821(4) 0.0657(17) Uani 1 1 d . . . . .
H2A H 0.8798 1.0000 0.0774 0.079 Uiso 1 1 calc R U . . .
C3 C 0.7970(5) 0.8616(5) 0.0336(4) 0.0640(17) Uani 1 1 d . . . . .
H3A H 0.8263 0.8484 -0.0047 0.077 Uiso 1 1 calc R U . . .
C4 C 0.7223(5) 0.7904(5) 0.0400(3) 0.0564(15) Uani 1 1 d . . . . .
H4 H 0.6994 0.7288 0.0057 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6818(4) 0.8111(4) 0.0974(3) 0.0490(13) Uani 1 1 d . . . . .
C6 C 0.5966(5) 0.7420(4) 0.1088(4) 0.0587(15) Uani 1 1 d . . . . .
H6A H 0.5340 0.7168 0.0607 0.070 Uiso 1 1 calc R U . . .
H6B H 0.6104 0.6910 0.1125 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6103(4) 0.7558(4) 0.2532(4) 0.0508(13) Uani 1 1 d . . . . .
H7 H 0.6053 0.7955 0.3010 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7171(5) 0.7683(5) 0.2812(5) 0.0705(18) Uani 1 1 d . . . . .
H8A H 0.7313 0.7391 0.2346 0.085 Uiso 1 1 calc R U . . .
H8B H 0.7669 0.8337 0.3088 0.085 Uiso 1 1 calc R U . . .
C9 C 0.7166(5) 0.7202(5) 0.3408(5) 0.0735(19) Uani 1 1 d . . . . .
H9A H 0.7251 0.7598 0.3949 0.088 Uiso 1 1 calc R U . . .
H9B H 0.7706 0.7023 0.3480 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6123(5) 0.6352(5) 0.2993(5) 0.077(2) Uani 1 1 d . . . . .
H10A H 0.6172 0.5811 0.2692 0.092 Uiso 1 1 calc R U . . .
H10B H 0.5850 0.6225 0.3409 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5446(4) 0.6558(4) 0.2402(4) 0.0502(13) Uani 1 1 d . . . . .
H11 H 0.5287 0.6157 0.1831 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4604(6) 0.7025(4) 0.3299(5) 0.079(2) Uani 1 1 d . . . . .
H12A H 0.5313 0.7345 0.3679 0.095 Uiso 1 1 calc R U . . .
H12B H 0.4424 0.7491 0.3187 0.095 Uiso 1 1 calc R U . . .
C13 C 0.3970(5) 0.6565(4) 0.3699(4) 0.0560(14) Uani 1 1 d . . . . .
C14 C 0.3835(5) 0.7000(4) 0.4381(4) 0.0584(15) Uani 1 1 d . . . . .
H14 H 0.4132 0.7647 0.4614 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3275(5) 0.6490(4) 0.4713(4) 0.0623(16) Uani 1 1 d . . . . .
H15 H 0.3184 0.6784 0.5184 0.075 Uiso 1 1 calc R U . . .
C16 C 0.2832(5) 0.5541(4) 0.4369(4) 0.0561(14) Uani 1 1 d . . . . .
H16 H 0.2444 0.5182 0.4601 0.067 Uiso 1 1 calc R U . . .
C17 C 0.2972(4) 0.5134(4) 0.3681(3) 0.0471(12) Uani 1 1 d . . . . .
C18 C 0.2539(4) 0.4122(4) 0.3208(4) 0.0501(13) Uani 1 1 d . . . . .
H18A H 0.2611 0.3818 0.3595 0.060 Uiso 1 1 calc R U . . .
H18B H 0.1816 0.3865 0.2886 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3818(4) 0.3653(4) 0.2946(4) 0.0537(14) Uani 1 1 d . . . . .
H19 H 0.4186 0.3647 0.2568 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4581(5) 0.4286(5) 0.3820(5) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.5266 0.4559 0.3822 0.097 Uiso 1 1 calc R U . . .
H20B H 0.4428 0.4784 0.4049 0.097 Uiso 1 1 calc R U . . .
C21 C 0.4497(7) 0.3698(6) 0.4316(5) 0.100(3) Uani 1 1 d . . . . .
H21A H 0.5154 0.3917 0.4748 0.120 Uiso 1 1 calc R U . . .
H21B H 0.4013 0.3711 0.4578 0.120 Uiso 1 1 calc R U . . .
C22 C 0.4141(5) 0.2753(4) 0.3722(3) 0.0607(16) Uani 1 1 d . . . . .
H22A H 0.3831 0.2288 0.3936 0.073 Uiso 1 1 calc R U . . .
H22B H 0.4693 0.2682 0.3590 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3369(4) 0.2689(3) 0.2979(3) 0.0453(12) Uani 1 1 d . . . . .
H23 H 0.2760 0.2602 0.3108 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3820(4) 0.2012(3) 0.1833(3) 0.0439(11) Uani 1 1 d . . . . .
H24A H 0.4482 0.2279 0.2278 0.053 Uiso 1 1 calc R U . . .
H24B H 0.3849 0.2430 0.1542 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3587(4) 0.1099(4) 0.1248(3) 0.0394(10) Uani 1 1 d . . . . .
C26 C 0.4006(4) 0.0980(4) 0.0666(3) 0.0491(13) Uani 1 1 d . . . . .
H26 H 0.4443 0.1488 0.0590 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3765(5) 0.0097(5) 0.0198(3) 0.0591(16) Uani 1 1 d . . . . .
H27 H 0.4056 -0.0005 -0.0194 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3117(5) -0.0625(4) 0.0297(3) 0.0575(15) Uani 1 1 d . . . . .
H28 H 0.2948 -0.1230 -0.0031 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2705(4) -0.0477(4) 0.0874(3) 0.0459(12) Uani 1 1 d . . . . .
C30 C 0.1953(4) -0.1194(4) 0.1018(3) 0.0487(13) Uani 1 1 d . . . . .
H30A H 0.1285 -0.1432 0.0592 0.058 Uiso 1 1 calc R U . . .
H30B H 0.2115 -0.1706 0.0973 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1038(4) -0.1511(4) 0.1901(3) 0.0460(12) Uani 1 1 d . . . . .
H31 H 0.0927 -0.2139 0.1602 0.055 Uiso 1 1 calc R U . . .
C32 C 0.0078(4) -0.1458(4) 0.1559(4) 0.0511(13) Uani 1 1 d . . . . .
H32A H -0.0222 -0.1760 0.0954 0.061 Uiso 1 1 calc R U . . .
H32B H 0.0208 -0.0814 0.1719 0.061 Uiso 1 1 calc R U . . .
C33 C -0.0612(4) -0.1956(4) 0.1937(4) 0.0583(14) Uani 1 1 d . . . . .
H33A H -0.1132 -0.2569 0.1528 0.070 Uiso 1 1 calc R U . . .
H33B H -0.0946 -0.1606 0.2137 0.070 Uiso 1 1 calc R U . . .
C34 C 0.0065(5) -0.2039(5) 0.2656(4) 0.0644(17) Uani 1 1 d . . . . .
H34A H -0.0066 -0.1845 0.3159 0.077 Uiso 1 1 calc R U . . .
H34B H -0.0042 -0.2675 0.2520 0.077 Uiso 1 1 calc R U . . .
C35 C 0.1128(4) -0.1396(4) 0.2768(3) 0.0496(13) Uani 1 1 d . . . . .
H35 H 0.1276 -0.0756 0.3071 0.059 Uiso 1 1 calc R U . A 1
C48 C 0.1924(5) -0.0605(4) 0.8069(5) 0.0664(17) Uani 1 1 d . . . . .
H48A H 0.1210 -0.1040 0.7899 0.080 Uiso 1 1 calc R U . B 1
H48B H 0.2335 -0.0830 0.8368 0.080 Uiso 1 1 calc R U . B 1
N9 N 0.1885(4) -0.1593(3) 0.3274(3) 0.0500(11) Uani 0.723(8) 1 d D U P C 1
H9 H 0.2569 -0.1136 0.3360 0.060 Uiso 0.723(8) 1 calc R U P C 1
N10 N 0.1222(8) -0.2680(5) 0.4013(5) 0.058(3) Uani 0.723(8) 1 d D U P C 1
N11 N 0.1503(5) -0.1509(5) 0.5426(3) 0.0504(17) Uani 0.723(8) 1 d D U P C 1
H11A H 0.2131 -0.1429 0.5819 0.060 Uiso 0.723(8) 1 calc R U P C 1
C36 C 0.1784(12) -0.2520(6) 0.2918(6) 0.071(3) Uani 0.723(8) 1 d D U P C 1
H36A H 0.2454 -0.2474 0.2991 0.085 Uiso 0.723(8) 1 calc R U P C 1
H36B H 0.1378 -0.2797 0.2323 0.085 Uiso 0.723(8) 1 calc R U P C 1
C37 C 0.1292(10) -0.3122(5) 0.3325(5) 0.058(3) Uani 0.723(8) 1 d D U P C 1
C38 C 0.1007(9) -0.4048(5) 0.3068(6) 0.066(3) Uani 0.723(8) 1 d D U P C 1
H38 H 0.1094 -0.4357 0.2602 0.079 Uiso 0.723(8) 1 calc R U P C 1
C39 C 0.0581(8) -0.4514(6) 0.3532(8) 0.073(3) Uani 0.723(8) 1 d D U P C 1
H39 H 0.0347 -0.5153 0.3366 0.087 Uiso 0.723(8) 1 calc R U P C 1
C40 C 0.0509(8) -0.4040(7) 0.4213(7) 0.073(3) Uani 0.723(8) 1 d D U P C 1
H40 H 0.0246 -0.4357 0.4529 0.087 Uiso 0.723(8) 1 calc R U P C 1
C41 C 0.0805(7) -0.3105(7) 0.4469(6) 0.064(3) Uani 0.723(8) 1 d D U P C 1
C42 C 0.0750(7) -0.2471(8) 0.5169(6) 0.066(2) Uani 0.723(8) 1 d D U P C 1
H42A H 0.0073 -0.2517 0.5007 0.079 Uiso 0.723(8) 1 calc R U P C 1
H42B H 0.0856 -0.2659 0.5639 0.079 Uiso 0.723(8) 1 calc R U P C 1
C43 C 0.1244(5) -0.0839(4) 0.5883(4) 0.0445(18) Uani 0.723(8) 1 d D U P C 1
H43 H 0.1802 -0.0229 0.6005 0.053 Uiso 0.723(8) 1 calc R U P C 1
C44 C 0.0304(6) -0.0841(6) 0.5381(5) 0.061(2) Uani 0.723(8) 1 d D U P C 1
H44A H 0.0438 -0.0531 0.5001 0.073 Uiso 0.723(8) 1 calc R U P C 1
H44B H -0.0245 -0.1472 0.5061 0.073 Uiso 0.723(8) 1 calc R U P C 1
C45 C 0.0061(9) -0.0346(10) 0.5990(6) 0.112(4) Uani 0.723(8) 1 d D U P C 1
H45A H -0.0654 -0.0696 0.5893 0.134 Uiso 0.723(8) 1 calc R U P C 1
H45B H 0.0177 0.0250 0.5954 0.134 Uiso 0.723(8) 1 calc R U P C 1
C46 C 0.0725(5) -0.0192(5) 0.6854(5) 0.054(2) Uani 0.723(8) 1 d D . P C 1
H46A H 0.1245 0.0454 0.7153 0.065 Uiso 0.723(8) 1 calc R U P C 1
H46B H 0.0316 -0.0359 0.7181 0.065 Uiso 0.723(8) 1 calc R U P C 1
C47 C 0.1185(4) -0.0803(5) 0.6688(4) 0.0457(18) Uani 0.723(8) 1 d D U P C 1
H47 H 0.0699 -0.1427 0.6612 0.055 Uiso 0.723(8) 1 calc R U P C 1
N12 N 0.2159(3) -0.0542(3) 0.7322(3) 0.0542(12) Uani 0.723(8) 1 d D U P C 1
H12 H 0.2375 -0.1012 0.7133 0.065 Uiso 0.723(8) 1 calc R U P C 1
N9X N 0.1885(4) -0.1593(3) 0.3274(3) 0.0500(11) Uani 0.277(8) 1 d D U P C 2
H9X H 0.2546 -0.1073 0.3395 0.060 Uiso 0.277(8) 1 calc R U P C 2
N10X N 0.1236(19) -0.2836(6) 0.3876(9) 0.047(6) Uiso 0.277(8) 1 d D U P C 2
N11X N 0.1273(9) -0.1876(8) 0.5285(5) 0.034(4) Uiso 0.277(8) 1 d D U P C 2
H11X H 0.1898 -0.1813 0.5668 0.040 Uiso 0.277(8) 1 calc R U P C 2
C36X C 0.2002(19) -0.2419(8) 0.2946(14) 0.052(7) Uiso 0.277(8) 1 d D U P C 2
H36C H 0.2722 -0.2251 0.3124 0.062 Uiso 0.277(8) 1 calc R U P C 2
H36D H 0.1713 -0.2667 0.2340 0.062 Uiso 0.277(8) 1 calc R U P C 2
C37X C 0.1483(18) -0.3139(7) 0.3245(11) 0.044(6) Uiso 0.277(8) 1 d D U P C 2
C38X C 0.117(2) -0.4062(7) 0.2853(14) 0.057(6) Uiso 0.277(8) 1 d D U P C 2
H38X H 0.1260 -0.4291 0.2363 0.069 Uiso 0.277(8) 1 calc R U P C 2
C39X C 0.070(2) -0.4651(7) 0.3216(13) 0.064(7) Uiso 0.277(8) 1 d D U P C 2
H39X H 0.0522 -0.5280 0.3000 0.077 Uiso 0.277(8) 1 calc R U P C 2
C40X C 0.050(2) -0.4307(9) 0.3875(15) 0.064(7) Uiso 0.277(8) 1 d D U P C 2
H40X H 0.0152 -0.4714 0.4093 0.077 Uiso 0.277(8) 1 calc R U P C 2
C41X C 0.0790(13) -0.3378(7) 0.4245(9) 0.034(5) Uiso 0.277(8) 1 d D U P C 2
C42X C 0.0615(13) -0.2876(10) 0.4946(10) 0.055(6) Uiso 0.277(8) 1 d D U P C 2
H42C H -0.0092 -0.3000 0.4759 0.066 Uiso 0.277(8) 1 calc R U P C 2
H42D H 0.0731 -0.3109 0.5385 0.066 Uiso 0.277(8) 1 calc R U P C 2
C43X C 0.0954(7) -0.1371(7) 0.5863(5) 0.055(5) Uiso 0.277(8) 1 d D U P C 2
H43X H 0.0722 -0.1783 0.6152 0.065 Uiso 0.277(8) 1 calc R U P C 2
C44X C 0.0013(9) -0.1328(11) 0.5430(8) 0.064(6) Uiso 0.277(8) 1 d D U P C 2
H44C H 0.0023 -0.1225 0.4922 0.077 Uiso 0.277(8) 1 calc R U P C 2
H44D H -0.0597 -0.1898 0.5293 0.077 Uiso 0.277(8) 1 calc R U P C 2
C45X C 0.0057(13) -0.0564(15) 0.6024(11) 0.135(10) Uiso 0.277(8) 1 d D U P C 2
H45C H -0.0320 -0.0775 0.6360 0.161 Uiso 0.277(8) 1 calc R U P C 2
H45D H -0.0241 -0.0249 0.5745 0.161 Uiso 0.277(8) 1 calc R U P C 2
C46X C 0.1176(13) 0.0096(9) 0.6575(9) 0.107(11) Uiso 0.277(8) 1 d D . P C 2
H46C H 0.1462 0.0573 0.6366 0.129 Uiso 0.277(8) 1 calc R U P C 2
H46D H 0.1253 0.0395 0.7145 0.129 Uiso 0.277(8) 1 calc R U P C 2
C47X C 0.1676(8) -0.0490(7) 0.6536(5) 0.053(5) Uiso 0.277(8) 1 d D U P C 2
H47X H 0.2229 -0.0211 0.6351 0.064 Uiso 0.277(8) 1 calc R U P C 2
N12X N 0.2159(3) -0.0542(3) 0.7322(3) 0.0542(12) Uani 0.277(8) 1 d D U P C 2
H12X H 0.2416 -0.0990 0.7176 0.065 Uiso 0.277(8) 1 calc R U P C 2
N1C N 0.8494(7) 0.6013(6) 0.2972(6) 0.111(3) Uani 1 1 d . . . . .
C1C C 0.8335(7) 0.5517(7) 0.2350(6) 0.087(2) Uani 1 1 d . . . . .
C2C C 0.8201(8) 0.4917(8) 0.1584(6) 0.119(3) Uani 1 1 d . . . . .
H2CA H 0.8853 0.4982 0.1582 0.179 Uiso 1 1 calc R U . . .
H2CB H 0.7889 0.5068 0.1144 0.179 Uiso 1 1 calc R U . . .
H2CC H 0.7770 0.4285 0.1497 0.179 Uiso 1 1 calc R U . . .
S2 S 0.05106(9) 0.21981(8) 0.09977(7) 0.0427(3) Uani 1 1 d D . . . .
O5S O 0.1561(2) 0.2401(2) 0.1260(2) 0.0487(9) Uani 1 1 d D . . . .
O6S O -0.0093(3) 0.1238(2) 0.0450(2) 0.0588(10) Uani 1 1 d D . . . .
O7S O 0.0238(3) 0.2365(3) 0.1714(2) 0.0585(10) Uani 1 1 d D . . . .
O8S O 0.0359(3) 0.2804(3) 0.0592(2) 0.0649(12) Uani 1 1 d D . . . .
S1 S 0.3095(4) 0.6985(4) 0.0958(3) 0.0615(16) Uani 0.488(11) 1 d D U P D 1
O1S O 0.3632(7) 0.6466(7) 0.0780(7) 0.076(4) Uani 0.488(11) 1 d D U P D 1
O2S O 0.3857(5) 0.7908(5) 0.1522(6) 0.090(5) Uani 0.488(11) 1 d D U P D 1
O3S O 0.2525(7) 0.6997(6) 0.0203(5) 0.069(3) Uani 0.488(11) 1 d D U P D 1
O4S O 0.2406(7) 0.6556(7) 0.1331(6) 0.106(5) Uani 0.488(11) 1 d D . P D 1
S1X S 0.2824(6) 0.6606(7) 0.0961(5) 0.069(2) Uiso 0.287(9) 1 d D U P E 2
O1X O 0.2501(13) 0.7073(11) 0.0476(9) 0.059(6) Uiso 0.287(9) 1 d D U P E 2
O2X O 0.1928(10) 0.5858(10) 0.0908(12) 0.098(7) Uiso 0.287(9) 1 d D . P E 2
O3X O 0.3433(14) 0.6254(14) 0.0638(13) 0.145(12) Uiso 0.287(9) 1 d D U P E 2
O4X O 0.3437(13) 0.7251(13) 0.1820(6) 0.116(8) Uiso 0.287(9) 1 d D U P E 2
S1Y S 0.2990(8) 0.6966(8) 0.1098(6) 0.045(3) Uiso 0.224(9) 1 d D U P F 3
O1Y O 0.3037(14) 0.6785(13) 0.1841(8) 0.070(6) Uiso 0.224(9) 1 d D U P F 3
O2Y O 0.3502(14) 0.7957(8) 0.1342(13) 0.081(8) Uiso 0.224(9) 1 d D U P F 3
O3Y O 0.1953(9) 0.6584(12) 0.0550(10) 0.078(7) Uiso 0.224(9) 1 d D . P F 3
O4Y O 0.3494(16) 0.6547(16) 0.0667(12) 0.092(10) Uiso 0.224(9) 1 d D U P F 3
S3 S 0.28529(11) 0.06287(10) 0.48159(8) 0.0506(3) Uani 1 1 d . . . . .
O9S O 0.2578(4) 0.1254(3) 0.4528(2) 0.0654(12) Uani 1 1 d . . . . .
O10S O 0.1939(3) -0.0199(3) 0.4649(2) 0.0555(10) Uani 1 1 d . . . . .
O11S O 0.3430(4) 0.0344(4) 0.4384(3) 0.0778(14) Uani 1 1 d . . . . .
O12S O 0.3423(4) 0.1044(3) 0.5690(3) 0.0905(18) Uani 1 1 d . . . . .
S4 S 0.3771(3) -0.1601(3) 0.6959(2) 0.0476(9) Uani 0.739(11) 1 d D U P G 1
O13S O 0.4065(6) -0.1183(4) 0.7840(3) 0.074(2) Uani 0.739(11) 1 d D U P G 1
O14S O 0.2682(4) -0.1991(6) 0.6587(6) 0.089(4) Uani 0.739(11) 1 d D U P G 1
O15S O 0.4072(6) -0.2310(6) 0.6750(4) 0.086(3) Uani 0.739(11) 1 d D U P G 1
O16S O 0.4242(4) -0.0896(5) 0.6652(3) 0.066(2) Uani 0.739(11) 1 d D . P G 1
S4X S 0.3621(7) -0.1927(6) 0.6811(6) 0.039(2) Uani 0.261(11) 1 d D U P G 2
O13X O 0.4197(13) -0.1310(11) 0.7668(7) 0.093(9) Uiso 0.261(11) 1 d D U P G 2
O14X O 0.2632(7) -0.1976(9) 0.6588(9) 0.026(4) Uiso 0.261(11) 1 d D U P G 2
O15X O 0.3540(13) -0.2830(8) 0.6693(10) 0.063(5) Uiso 0.261(11) 1 d D U P G 2
O16X O 0.4126(11) -0.1571(14) 0.6292(11) 0.082(7) Uiso 0.261(11) 1 d D . P G 2
O1W O 0.5464(3) 0.9448(3) 0.1471(3) 0.0731(13) Uani 1 1 d D . . . .
H1WA H 0.5384 0.9911 0.1634 0.110 Uiso 1 1 d DR U . . .
H1WB H 0.4945 0.9045 0.1066 0.110 Uiso 1 1 d DR U . . .
O2W O 0.6188(3) 0.9537(3) 0.3164(3) 0.0649(12) Uani 1 1 d D . . . .
H2WA H 0.6360 0.9487 0.3616 0.097 Uiso 1 1 d DR U . . .
H2WB H 0.5999 0.9940 0.3223 0.097 Uiso 1 1 d DR U . . .
O3W O 0.2131(3) 0.4861(4) 0.1647(3) 0.0858(16) Uani 1 1 d D . . . .
H3WA H 0.2240 0.5291 0.1482 0.129 Uiso 1 1 d DR U . . .
H3WB H 0.1691 0.4375 0.1252 0.129 Uiso 1 1 d DR U . . .
O4W O 0.3805(3) 0.4391(3) 0.1433(3) 0.0605(10) Uani 1 1 d D . . . .
H4WA H 0.4329 0.4377 0.1404 0.091 Uiso 1 1 d DR U . . .
H4WB H 0.3494 0.4406 0.0995 0.091 Uiso 1 1 d DR U . . .
O5W O 0.0926(3) 0.0298(2) 0.1021(2) 0.0482(9) Uani 1 1 d D . . . .
H5WA H 0.0781 -0.0091 0.0561 0.072 Uiso 1 1 d DR U . . .
H5WB H 0.0659 0.0629 0.0945 0.072 Uiso 1 1 d DR U . . .
O6W O 0.1726(3) 0.0765(2) 0.2903(2) 0.0441(8) Uani 1 1 d D . . . .
H6WA H 0.1439 0.1082 0.2825 0.066 Uiso 1 1 d DR U . . .
H6WB H 0.2024 0.0946 0.3412 0.066 Uiso 1 1 d DR U . . .
O7W O 0.3830(3) 0.0741(3) 0.3155(3) 0.0745(13) Uani 1 1 d D . . . .
H7WA H 0.3682 0.0592 0.3529 0.112 Uiso 1 1 d DR U . . .
H7WB H 0.4452 0.0953 0.3289 0.112 Uiso 1 1 d DR U . . .
O8W O 0.3320(3) -0.1163(3) 0.5048(3) 0.0667(12) Uani 1 1 d D . . . .
H8WA H 0.3756 -0.0933 0.4863 0.100 Uiso 1 1 d DR U . . .
H8WB H 0.3617 -0.1103 0.5527 0.100 Uiso 1 1 d DR U . . .
O9W O 0.4128(6) 0.7087(5) -0.0587(5) 0.067(2) Uiso 0.582(10) 1 d . . P H 1
O9X O 0.4278(8) 0.8084(7) 0.0178(6) 0.064(3) Uiso 0.418(10) 1 d . . P H 2
O10W O 0.3782(5) 0.9011(5) 0.2749(4) 0.115(2) Uani 1 1 d D . . . .
H10C H 0.4035 0.9552 0.2775 0.173 Uiso 1 1 d DR U . . .
H10D H 0.3751 0.8672 0.2312 0.173 Uiso 1 1 d DR U . . .
O11W O 0.0634(3) 0.6153(3) -0.0834(3) 0.0666(11) Uani 1 1 d D . . . .
H11B H 0.0354 0.6481 -0.0742 0.100 Uiso 1 1 d DR U . . .
H11C H 0.1181 0.6387 -0.0437 0.100 Uiso 1 1 d DR U . . .
O12W O 0.0283(4) 0.5715(3) 0.0984(3) 0.0717(12) Uani 1 1 d DG . . . .
H12C H 0.0881 0.5966 0.1029 0.108 Uiso 1 1 d DG U . . .
H12D H 0.0081 0.5149 0.0824 0.108 Uiso 1 1 d DG U . . .
O13W O 0.1119(4) 0.7012(4) -0.1875(4) 0.0848(16) Uani 1 1 d DG . . . .
H13A H 0.1081 0.6696 -0.1588 0.127 Uiso 1 1 d DG U . . .
H13B H 0.0572 0.7024 -0.2028 0.127 Uiso 1 1 d DG U . . .
O14W O 0.2969(5) 0.4670(5) 0.0122(3) 0.0957(17) Uani 1 1 d DG . . . .
H14A H 0.3370 0.4834 -0.0110 0.144 Uiso 1 1 d DG U . . .
H14B H 0.2395 0.4520 -0.0198 0.144 Uiso 1 1 d DG U . . .
O15W O 0.1026(4) 0.3751(4) -0.0287(5) 0.112(2) Uani 1 1 d D . . . .
H15A H 0.0813 0.3453 0.0000 0.168 Uiso 1 1 d DR U . . .
H15B H 0.0605 0.3933 -0.0467 0.168 Uiso 1 1 d DR U . . .
O16W O 0.0864(3) 0.1822(3) 0.2907(3) 0.0565(10) Uani 1 1 d DG . . . .
H16A H 0.0759 0.2006 0.2525 0.085 Uiso 1 1 d DG U . . .
H16B H 0.0956 0.2218 0.3339 0.085 Uiso 1 1 d DG U . . .
O17W O 0.0874(9) 0.3446(8) 0.4005(8) 0.102(4) Uiso 0.5 1 d D . P . .
H17A H 0.0324 0.3443 0.3821 0.153 Uiso 0.5 1 d DR U P . .
H17B H 0.1178 0.3822 0.4494 0.153 Uiso 0.5 1 d DR U P . .
O18W O 0.2149(6) 0.2798(5) 0.4510(5) 0.091(2) Uiso 0.75 1 d . . P I 1
O18X O 0.299(3) 0.312(3) 0.484(3) 0.173(14) Uiso 0.25 1 d . . P J 2
O19W O 0.4606(4) -0.0942(4) 0.4286(3) 0.0740(13) Uani 1 1 d DG . . . .
H19A H 0.5226 -0.0756 0.4499 0.111 Uiso 1 1 d DG U . . .
H19B H 0.4473 -0.0940 0.3812 0.111 Uiso 1 1 d DG U . . .
O20W O 0.3212(3) -0.2064(3) 0.8696(2) 0.0737(13) Uani 1 1 d DG . . . .
H20C H 0.3183 -0.2009 0.8247 0.111 Uiso 1 1 d DG U . . .
H20D H 0.3394 -0.2464 0.8719 0.111 Uiso 1 1 d DG U . . .
O21W O 0.5719(4) 0.5280(3) 0.0588(3) 0.079(3) Uiso 0.563(18) 1 d G U P K 1
O21X O 0.6095(4) 0.5458(3) 0.0957(3) 0.079(4) Uiso 0.437(18) 1 d G U P K 2
O22W O 0.5106(3) 0.3939(3) 0.1184(2) 0.062(3) Uiso 0.3333 1 d G U P L 1
O22X O 0.5419(3) 0.4166(3) 0.1520(2) 0.087(5) Uiso 0.3333 1 d G U P M 2
O22Y O 0.5524(3) 0.4053(2) 0.1638(2) 0.071(4) Uiso 0.3333 1 d G U P N 2
O23W O 0.6235(3) 0.4116(2) 0.3016(2) 0.057(3) Uiso 0.3 1 d G U P O 1
O23X O 0.6305(3) 0.3511(2) 0.2006(2) 0.055(4) Uiso 0.25 1 d G . P P 2
O23Y O 0.6708(3) 0.3990(2) 0.3100(2) 0.083(7) Uiso 0.2 1 d G U P Q 3
O23Z O 0.7298(3) 0.4003(3) 0.3623(3) 0.087(6) Uiso 0.25 1 d G . P R 4
O24W O 0.8277(3) 0.4343(3) 0.4188(3) 0.064(4) Uiso 0.25 1 d G . P S 1
O24X O 0.8328(3) 0.5193(3) 0.4171(3) 0.150(12) Uiso 0.25 1 d G . P T 2
O25W O 0.7891(4) 0.5838(2) 0.4327(2) 0.084(2) Uani 0.75 1 d DG . P U 1
H25A H 0.7677 0.5274 0.4200 0.125 Uiso 0.75 1 d DR U P U 1
H25B H 0.8137 0.5982 0.3990 0.125 Uiso 0.75 1 d DR U P U 1
O26W O 0.1034(8) -0.3345(7) 0.6654(6) 0.078(4) Uiso 0.54(2) 1 d . U P V 1
O26X O 0.1365(10) -0.3626(9) 0.6514(7) 0.083(5) Uiso 0.46(2) 1 d . U P V 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 Cu1 O2W 174.56(18) . . ?
N1 Cu1 N2 82.89(19) . . ?
O2W Cu1 N2 97.19(19) . . ?
N1 Cu1 N12X 82.4(2) . 2_666 ?
O2W Cu1 N12X 96.0(2) . 2_666 ?
N2 Cu1 N12X 158.30(18) . 2_666 ?
N1 Cu1 N12 82.4(2) . 2_666 ?
O2W Cu1 N12 96.0(2) . 2_666 ?
N2 Cu1 N12 158.30(18) . 2_666 ?
N1 Cu1 O1W 94.43(18) . . ?
O2W Cu1 O1W 90.96(17) . . ?
N2 Cu1 O1W 97.05(19) . . ?
N12X Cu1 O1W 99.92(18) 2_666 . ?
N12 Cu1 O1W 99.92(18) 2_666 . ?
N4 Cu2 O4W 174.7(2) . . ?
N4 Cu2 N5 82.70(19) . . ?
O4W Cu2 N5 93.75(17) . . ?
N4 Cu2 N3 82.88(19) . . ?
O4W Cu2 N3 99.77(18) . . ?
N5 Cu2 N3 161.43(19) . . ?
N4 Cu2 O3W 89.90(19) . . ?
O4W Cu2 O3W 94.20(18) . . ?
N5 Cu2 O3W 93.6(2) . . ?
N3 Cu2 O3W 98.0(2) . . ?
N7 Cu3 O6W 177.86(15) . . ?
N7 Cu3 N6 81.50(16) . . ?
O6W Cu3 N6 98.30(15) . . ?
N7 Cu3 N8 80.78(18) . . ?
O6W Cu3 N8 99.46(17) . . ?
N6 Cu3 N8 162.22(16) . . ?
N7 Cu3 O5W 87.38(14) . . ?
O6W Cu3 O5W 90.48(14) . . ?
N6 Cu3 O5W 87.04(15) . . ?
N8 Cu3 O5W 93.55(14) . . ?
N7 Cu3 O7W 88.04(16) . . ?
O6W Cu3 O7W 94.10(15) . . ?
N6 Cu3 O7W 95.58(17) . . ?
N8 Cu3 O7W 82.42(17) . . ?
O5W Cu3 O7W 174.34(15) . . ?
N10 Cu4 O10S 162.5(4) . . ?
N10 Cu4 N11 85.9(3) . . ?
O10S Cu4 N11 94.6(2) . . ?
N10 Cu4 N9 83.5(2) . . ?
O10S Cu4 N9 94.85(18) . . ?
N11 Cu4 N9 169.1(3) . . ?
O10S Cu4 N9X 94.85(18) . . ?
O10S Cu4 N10X 163.6(7) . . ?
N9X Cu4 N10X 77.8(3) . . ?
O10S Cu4 N11X 107.4(3) . . ?
N9X Cu4 N11X 154.5(3) . . ?
N10X Cu4 N11X 77.4(3) . . ?
N10 Cu4 O8W 95.3(4) . . ?
O10S Cu4 O8W 102.23(17) . . ?
N11 Cu4 O8W 88.2(2) . . ?
N9 Cu4 O8W 95.09(17) . . ?
N9X Cu4 O8W 95.09(17) . . ?
N10X Cu4 O8W 93.1(7) . . ?
N11X Cu4 O8W 92.4(3) . . ?
C1 N1 C5 122.9(5) . . ?
C1 N1 Cu1 117.9(4) . . ?
C5 N1 Cu1 119.1(4) . . ?
C7 N2 C6 116.5(4) . . ?
C7 N2 Cu1 109.1(3) . . ?
C6 N2 Cu1 109.9(3) . . ?
C7 N2 H2 107.0 . . ?
C6 N2 H2 107.0 . . ?
Cu1 N2 H2 107.0 . . ?
C11 N3 C12 114.2(5) . . ?
C11 N3 Cu2 114.8(3) . . ?
C12 N3 Cu2 109.0(4) . . ?
C11 N3 H3 106.0 . . ?
C12 N3 H3 106.0 . . ?
Cu2 N3 H3 106.0 . . ?
C13 N4 C17 122.5(5) . . ?
C13 N4 Cu2 119.4(4) . . ?
C17 N4 Cu2 117.9(3) . . ?
C18 N5 C19 115.5(5) . . ?
C18 N5 Cu2 108.7(3) . . ?
C19 N5 Cu2 111.0(3) . . ?
C18 N5 H5 107.1 . . ?
C19 N5 H5 107.1 . . ?
Cu2 N5 H5 107.1 . . ?
C24 N6 C23 114.4(4) . . ?
C24 N6 Cu3 108.3(3) . . ?
C23 N6 Cu3 118.4(3) . . ?
C24 N6 H6 104.8 . . ?
C23 N6 H6 104.8 . . ?
Cu3 N6 H6 104.8 . . ?
C25 N7 C29 121.4(4) . . ?
C25 N7 Cu3 119.6(3) . . ?
C29 N7 Cu3 118.9(4) . . ?
C30 N8 C31 110.0(4) . . ?
C30 N8 Cu3 106.7(3) . . ?
C31 N8 Cu3 126.2(3) . . ?
C30 N8 H8 103.9 . . ?
C31 N8 H8 103.9 . . ?
Cu3 N8 H8 103.9 . . ?
N1 C1 C2 120.1(6) . . ?
N1 C1 C48 114.7(5) . 2_666 ?
C2 C1 C48 125.1(6) . 2_666 ?
C3 C2 C1 117.8(6) . . ?
C3 C2 H2A 121.1 . . ?
C1 C2 H2A 121.1 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 119.5(6) . . ?
N1 C5 C6 115.4(5) . . ?
C4 C5 C6 125.0(5) . . ?
N2 C6 C5 110.9(5) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 C8 114.6(5) . . ?
N2 C7 C11 117.4(5) . . ?
C8 C7 C11 104.1(5) . . ?
N2 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C11 C7 H7 106.7 . . ?
C9 C8 C7 102.2(5) . . ?
C9 C8 H8A 111.3 . . ?
C7 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C7 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
C8 C9 C10 103.6(6) . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9B 111.0 . . ?
C10 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C11 C10 C9 107.4(5) . . ?
C11 C10 H10A 110.2 . . ?
C9 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N3 C11 C10 112.9(5) . . ?
N3 C11 C7 114.8(4) . . ?
C10 C11 C7 104.5(5) . . ?
N3 C11 H11 108.1 . . ?
C10 C11 H11 108.1 . . ?
C7 C11 H11 108.1 . . ?
C13 C12 N3 113.1(5) . . ?
C13 C12 H12A 109.0 . . ?
N3 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N3 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C14 119.6(6) . . ?
N4 C13 C12 114.8(5) . . ?
C14 C13 C12 125.5(5) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 118.3(6) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
N4 C17 C16 119.8(5) . . ?
N4 C17 C18 113.7(5) . . ?
C16 C17 C18 126.5(5) . . ?
N5 C18 C17 111.1(4) . . ?
N5 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
N5 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 C20 113.4(5) . . ?
N5 C19 C23 113.6(4) . . ?
C20 C19 C23 104.4(5) . . ?
N5 C19 H19 108.4 . . ?
C20 C19 H19 108.4 . . ?
C23 C19 H19 108.4 . . ?
C21 C20 C19 106.2(6) . . ?
C21 C20 H20A 110.5 . . ?
C19 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C22 C21 C20 105.8(7) . . ?
C22 C21 H21A 110.6 . . ?
C20 C21 H21A 110.6 . . ?
C22 C21 H21B 110.6 . . ?
C20 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 101.8(5) . . ?
C21 C22 H22A 111.4 . . ?
C23 C22 H22A 111.4 . . ?
C21 C22 H22B 111.4 . . ?
C23 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
N6 C23 C22 116.0(4) . . ?
N6 C23 C19 114.5(4) . . ?
C22 C23 C19 105.1(5) . . ?
N6 C23 H23 106.9 . . ?
C22 C23 H23 106.9 . . ?
C19 C23 H23 106.9 . . ?
N6 C24 C25 110.4(4) . . ?
N6 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N6 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
N7 C25 C26 120.9(5) . . ?
N7 C25 C24 114.9(4) . . ?
C26 C25 C24 124.2(5) . . ?
C27 C26 C25 117.8(6) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N7 C29 C28 119.6(6) . . ?
N7 C29 C30 114.8(5) . . ?
C28 C29 C30 125.6(5) . . ?
N8 C30 C29 111.2(4) . . ?
N8 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N8 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N8 C31 C35 114.2(4) . . ?
N8 C31 C32 114.5(4) . . ?
C35 C31 C32 102.1(4) . . ?
N8 C31 H31 108.6 . . ?
C35 C31 H31 108.6 . . ?
C32 C31 H31 108.6 . . ?
C31 C32 C33 104.8(4) . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C32 C33 C34 106.0(5) . . ?
C32 C33 H33A 110.5 . . ?
C34 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
C34 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 C33 103.9(5) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C31 C35 N9X 118.7(5) . . ?
C31 C35 N9 118.7(5) . . ?
C31 C35 C34 102.7(4) . . ?
N9X C35 C34 110.7(5) . . ?
N9 C35 C34 110.7(5) . . ?
C31 C35 H35 108.1 . . ?
N9 C35 H35 108.1 . . ?
C34 C35 H35 108.1 . . ?
C1 C48 N12 109.1(5) 2_666 . ?
C1 C48 N12X 109.1(5) 2_666 . ?
C1 C48 H48A 109.9 2_666 . ?
N12 C48 H48A 109.9 . . ?
C1 C48 H48B 109.9 2_666 . ?
N12 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
C36 N9 C35 115.8(7) . . ?
C36 N9 Cu4 107.6(4) . . ?
C35 N9 Cu4 108.8(3) . . ?
C36 N9 H9 108.1 . . ?
C35 N9 H9 108.1 . . ?
Cu4 N9 H9 108.1 . . ?
C37 N10 C41 123.4(8) . . ?
C37 N10 Cu4 119.4(5) . . ?
C41 N10 Cu4 117.1(7) . . ?
C42 N11 C43 113.4(5) . . ?
C42 N11 Cu4 105.4(5) . . ?
C43 N11 Cu4 119.0(4) . . ?
C42 N11 H11A 106.1 . . ?
C43 N11 H11A 106.1 . . ?
Cu4 N11 H11A 106.1 . . ?
N9 C36 C37 110.8(6) . . ?
N9 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N10 C37 C38 121.0(8) . . ?
N10 C37 C36 114.8(5) . . ?
C38 C37 C36 123.9(9) . . ?
C37 C38 C39 117.1(10) . . ?
C37 C38 H38 121.4 . . ?
C39 C38 H38 121.4 . . ?
C40 C39 C38 119.6(8) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 122.6(9) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
N10 C41 C40 115.9(10) . . ?
N10 C41 C42 112.9(8) . . ?
C40 C41 C42 131.1(9) . . ?
N11 C42 C41 112.3(7) . . ?
N11 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N11 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C47 C43 N11 120.1(5) . . ?
C47 C43 C44 107.0(5) . . ?
N11 C43 C44 114.3(6) . . ?
C47 C43 H43 104.6 . . ?
N11 C43 H43 104.6 . . ?
C44 C43 H43 104.6 . . ?
C45 C44 C43 103.5(6) . . ?
C45 C44 H44A 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.0 . . ?
C44 C45 C46 109.3(6) . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C47 C46 C45 104.3(7) . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C45 C46 H46B 110.9 . . ?
H46A C46 H46B 108.9 . . ?
C43 C47 N12 113.1(5) . . ?
C43 C47 C46 102.9(5) . . ?
N12 C47 C46 116.9(6) . . ?
C43 C47 H47 107.8 . . ?
N12 C47 H47 107.8 . . ?
C46 C47 H47 107.8 . . ?
C47 N12 C48 104.7(5) . . ?
C47 N12 Cu1 121.5(4) . 2_666 ?
C48 N12 Cu1 105.3(4) . 2_666 ?
C47 N12 H12 108.2 . . ?
C48 N12 H12 108.2 . . ?
Cu1 N12 H12 108.2 2_666 . ?
C36X N9X C35 122.4(11) . . ?
C36X N9X Cu4 111.4(7) . . ?
C35 N9X Cu4 108.8(3) . . ?
C36X N9X H9X 104.1 . . ?
C35 N9X H9X 104.1 . . ?
Cu4 N9X H9X 104.1 . . ?
C37X N10X C41X 123.2(8) . . ?
C37X N10X Cu4 116.5(6) . . ?
C41X N10X Cu4 119.6(7) . . ?
C42X N11X C43X 112.0(6) . . ?
C42X N11X Cu4 112.4(6) . . ?
C43X N11X Cu4 123.5(6) . . ?
C42X N11X H11X 101.7 . . ?
C43X N11X H11X 101.7 . . ?
Cu4 N11X H11X 101.7 . . ?
N9X C36X C37X 110.7(7) . . ?
N9X C36X H36C 109.5 . . ?
C37X C36X H36C 109.5 . . ?
N9X C36X H36D 109.5 . . ?
C37X C36X H36D 109.5 . . ?
H36C C36X H36D 108.1 . . ?
N10X C37X C38X 120.9(9) . . ?
N10X C37X C36X 114.7(6) . . ?
C38X C37X C36X 124.0(9) . . ?
C37X C38X C39X 117.1(10) . . ?
C37X C38X H38X 121.5 . . ?
C39X C38X H38X 121.5 . . ?
C40X C39X C38X 119.5(8) . . ?
C40X C39X H39X 120.3 . . ?
C38X C39X H39X 120.3 . . ?
C39X C40X C41X 122.6(9) . . ?
C39X C40X H40X 118.7 . . ?
C41X C40X H40X 118.7 . . ?
N10X C41X C40X 116.0(10) . . ?
N10X C41X C42X 113.0(8) . . ?
C40X C41X C42X 130.8(9) . . ?
N11X C42X C41X 112.8(7) . . ?
N11X C42X H42C 109.0 . . ?
C41X C42X H42C 109.0 . . ?
N11X C42X H42D 109.0 . . ?
C41X C42X H42D 109.0 . . ?
H42C C42X H42D 107.8 . . ?
C47X C43X N11X 121.4(6) . . ?
C47X C43X C44X 110.1(6) . . ?
N11X C43X C44X 113.0(6) . . ?
C47X C43X H43X 103.3 . . ?
N11X C43X H43X 103.3 . . ?
C44X C43X H43X 103.3 . . ?
C45X C44X C43X 103.3(6) . . ?
C45X C44X H44C 111.1 . . ?
C43X C44X H44C 111.1 . . ?
C45X C44X H44D 111.1 . . ?
C43X C44X H44D 111.1 . . ?
H44C C44X H44D 109.1 . . ?
C44X C45X C46X 107.6(7) . . ?
C44X C45X H45C 110.2 . . ?
C46X C45X H45C 110.2 . . ?
C44X C45X H45D 110.2 . . ?
C46X C45X H45D 110.2 . . ?
H45C C45X H45D 108.5 . . ?
C47X C46X C45X 105.0(7) . . ?
C47X C46X H46C 110.7 . . ?
C45X C46X H46C 110.7 . . ?
C47X C46X H46D 110.7 . . ?
C45X C46X H46D 110.7 . . ?
H46C C46X H46D 108.8 . . ?
C43X C47X C46X 106.4(6) . . ?
C43X C47X N12X 115.5(6) . . ?
C46X C47X N12X 116.7(6) . . ?
C43X C47X H47X 105.8 . . ?
C46X C47X H47X 105.8 . . ?
N12X C47X H47X 105.8 . . ?
C47X N12X C48 137.2(6) . . ?
C47X N12X Cu1 93.2(4) . 2_666 ?
C48 N12X Cu1 105.3(4) . 2_666 ?
C47X N12X H12X 105.8 . . ?
C48 N12X H12X 105.8 . . ?
Cu1 N12X H12X 105.8 2_666 . ?
N1C C1C C2C 176.4(10) . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
O6S S2 O5S 107.9(2) . . ?
O6S S2 O7S 109.7(2) . . ?
O5S S2 O7S 109.5(2) . . ?
O6S S2 O8S 111.8(2) . . ?
O5S S2 O8S 109.7(2) . . ?
O7S S2 O8S 108.2(2) . . ?
O3S S1 O2S 110.6(5) . . ?
O3S S1 O1S 109.7(4) . . ?
O2S S1 O1S 106.2(4) . . ?
O3S S1 O4S 109.4(4) . . ?
O2S S1 O4S 111.2(4) . . ?
O1S S1 O4S 109.6(4) . . ?
O2X S1X O1X 107.5(5) . . ?
O2X S1X O3X 110.4(5) . . ?
O1X S1X O3X 109.8(5) . . ?
O2X S1X O4X 110.8(5) . . ?
O1X S1X O4X 110.0(5) . . ?
O3X S1X O4X 108.3(5) . . ?
O3Y S1Y O1Y 110.4(5) . . ?
O3Y S1Y O2Y 110.4(5) . . ?
O1Y S1Y O2Y 107.5(5) . . ?
O3Y S1Y O4Y 108.7(5) . . ?
O1Y S1Y O4Y 109.8(5) . . ?
O2Y S1Y O4Y 110.0(5) . . ?
O12S S3 O9S 111.1(3) . . ?
O12S S3 O11S 109.8(3) . . ?
O9S S3 O11S 110.6(3) . . ?
O12S S3 O10S 107.8(3) . . ?
O9S S3 O10S 109.6(3) . . ?
O11S S3 O10S 107.8(3) . . ?
S3 O10S Cu4 126.9(2) . . ?
O13S S4 O15S 111.0(3) . . ?
O13S S4 O14S 107.3(4) . . ?
O15S S4 O14S 110.2(4) . . ?
O13S S4 O16S 109.7(4) . . ?
O15S S4 O16S 109.3(4) . . ?
O14S S4 O16S 109.3(4) . . ?
O13X S4X O15X 110.4(5) . . ?
O13X S4X O14X 107.7(5) . . ?
O15X S4X O14X 110.6(5) . . ?
O13X S4X O16X 109.8(5) . . ?
O15X S4X O16X 108.4(5) . . ?
O14X S4X O16X 109.9(4) . . ?
Cu1 O1W H1WA 121.3 . . ?
Cu1 O1W H1WB 127.5 . . ?
H1WA O1W H1WB 108.2 . . ?
Cu1 O2W H2WA 129.1 . . ?
Cu1 O2W H2WB 118.1 . . ?
H2WA O2W H2WB 108.1 . . ?
Cu2 O3W H3WA 106.6 . . ?
Cu2 O3W H3WB 123.5 . . ?
H3WA O3W H3WB 108.0 . . ?
Cu2 O4W H4WA 127.7 . . ?
Cu2 O4W H4WB 113.3 . . ?
H4WA O4W H4WB 108.0 . . ?
Cu3 O5W H5WA 116.4 . . ?
Cu3 O5W H5WB 131.5 . . ?
H5WA O5W H5WB 107.9 . . ?
Cu3 O6W H6WA 112.3 . . ?
Cu3 O6W H6WB 122.4 . . ?
H6WA O6W H6WB 107.6 . . ?
Cu3 O7W H7WA 110.5 . . ?
Cu3 O7W H7WB 140.9 . . ?
H7WA O7W H7WB 108.1 . . ?
Cu4 O8W H8WA 117.9 . . ?
Cu4 O8W H8WB 131.4 . . ?
H8WA O8W H8WB 108.1 . . ?
H10C O10W H10D 108.2 . . ?
H11B O11W H11C 108.1 . . ?
H12C O12W H12D 108.1 . . ?
H13A O13W H13B 108.0 . . ?
H14A O14W H14B 108.1 . . ?
H15A O15W H15B 107.9 . . ?
H16A O16W H16B 108.3 . . ?
H17A O17W H17B 108.1 . . ?
H19A O19W H19B 108.2 . . ?
H20C O20W H20D 108.2 . . ?
H25A O25W H25B 108.0 . . ?
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 N1 1.914(4) . ?
Cu1 O2W 1.942(4) . ?
Cu1 N2 2.071(5) . ?
Cu1 N12X 2.082(5) 2_666 ?
Cu1 N12 2.082(5) 2_666 ?
Cu1 O1W 2.206(4) . ?
Cu2 N4 1.918(4) . ?
Cu2 O4W 1.945(4) . ?
Cu2 N5 2.024(5) . ?
Cu2 N3 2.071(4) . ?
Cu2 O3W 2.261(5) . ?
Cu3 N7 1.921(4) . ?
Cu3 O6W 1.943(3) . ?
Cu3 N6 2.099(4) . ?
Cu3 N8 2.124(4) . ?
Cu3 O5W 2.430(3) . ?
Cu3 O7W 2.430(4) . ?
Cu4 N10 1.852(7) . ?
Cu4 O10S 1.926(4) . ?
Cu4 N11 2.031(5) . ?
Cu4 N9 2.077(5) . ?
Cu4 N9X 2.077(5) . ?
Cu4 N10X 2.099(8) . ?
Cu4 N11X 2.137(7) . ?
Cu4 O8W 2.217(4) . ?
N1 C1 1.335(7) . ?
N1 C5 1.335(7) . ?
N2 C7 1.488(7) . ?
N2 C6 1.491(7) . ?
N2 H2 1.0000 . ?
N3 C11 1.470(7) . ?
N3 C12 1.497(7) . ?
N3 H3 1.0000 . ?
N4 C13 1.335(7) . ?
N4 C17 1.339(7) . ?
N5 C18 1.476(7) . ?
N5 C19 1.497(7) . ?
N5 H5 1.0000 . ?
N6 C24 1.490(6) . ?
N6 C23 1.499(6) . ?
N6 H6 1.0000 . ?
N7 C25 1.332(7) . ?
N7 C29 1.346(6) . ?
N8 C30 1.478(7) . ?
N8 C31 1.491(7) . ?
N8 H8 1.0000 . ?
C1 C2 1.395(8) . ?
C1 C48 1.499(8) 2_666 ?
C2 C3 1.379(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.512(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.530(8) . ?
C7 C11 1.547(8) . ?
C7 H7 1.0000 . ?
C8 C9 1.523(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.548(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C12 C13 1.481(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.385(8) . ?
C14 C15 1.359(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.509(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.535(9) . ?
C19 C23 1.556(8) . ?
C19 H19 1.0000 . ?
C20 C21 1.509(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.497(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.526(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.501(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.387(7) . ?
C26 C27 1.385(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.358(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.478(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.509(7) . ?
C31 C32 1.522(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.527(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.547(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 N9X 1.512(6) . ?
C35 N9 1.512(6) . ?
C35 H35 1.0000 . ?
C48 C1 1.499(8) 2_666 ?
C48 N12 1.516(8) . ?
C48 N12X 1.516(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N9 C36 1.485(7) . ?
N9 H9 1.0000 . ?
N10 C37 1.343(10) . ?
N10 C41 1.365(9) . ?
N11 C42 1.481(11) . ?
N11 C43 1.484(8) . ?
N11 H11A 1.0000 . ?
C36 C37 1.510(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.386(9) . ?
C38 C39 1.419(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.356(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.496(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.480(9) . ?
C43 C44 1.527(8) . ?
C43 H43 1.0000 . ?
C44 C45 1.437(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.554(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.488(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N12 1.487(7) . ?
C47 H47 1.0000 . ?
N12 Cu1 2.082(5) 2_666 ?
N12 H12 1.0000 . ?
N9X C36X 1.486(7) . ?
N9X H9X 1.0000 . ?
N10X C37X 1.344(11) . ?
N10X C41X 1.366(9) . ?
N11X C42X 1.483(11) . ?
N11X C43X 1.490(8) . ?
N11X H11X 1.0000 . ?
C36X C37X 1.510(11) . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
C37X C38X 1.387(9) . ?
C38X C39X 1.419(14) . ?
C38X H38X 0.9500 . ?
C39X C40X 1.356(15) . ?
C39X H39X 0.9500 . ?
C40X C41X 1.399(12) . ?
C40X H40X 0.9500 . ?
C41X C42X 1.495(12) . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
C43X C47X 1.468(9) . ?
C43X C44X 1.525(9) . ?
C43X H43X 1.0000 . ?
C44X C45X 1.437(12) . ?
C44X H44C 0.9900 . ?
C44X H44D 0.9900 . ?
C45X C46X 1.554(12) . ?
C45X H45C 0.9900 . ?
C45X H45D 0.9900 . ?
C46X C47X 1.483(9) . ?
C46X H46C 0.9900 . ?
C46X H46D 0.9900 . ?
C47X N12X 1.491(7) . ?
C47X H47X 1.0000 . ?
N12X Cu1 2.082(5) 2_666 ?
N12X H12X 1.0000 . ?
N1C C1C 1.133(11) . ?
C1C C2C 1.421(13) . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
S2 O6S 1.459(3) . ?
S2 O5S 1.462(3) . ?
S2 O7S 1.464(3) . ?
S2 O8S 1.475(3) . ?
S1 O3S 1.457(4) . ?
S1 O2S 1.460(4) . ?
S1 O1S 1.464(4) . ?
S1 O4S 1.475(4) . ?
S1X O2X 1.459(4) . ?
S1X O1X 1.459(4) . ?
S1X O3X 1.461(5) . ?
S1X O4X 1.477(5) . ?
S1Y O3Y 1.457(5) . ?
S1Y O1Y 1.458(4) . ?
S1Y O2Y 1.462(4) . ?
S1Y O4Y 1.479(5) . ?
S3 O12S 1.447(4) . ?
S3 O9S 1.460(4) . ?
S3 O11S 1.465(4) . ?
S3 O10S 1.477(4) . ?
S4 O13S 1.456(4) . ?
S4 O15S 1.456(4) . ?
S4 O14S 1.464(4) . ?
S4 O16S 1.479(4) . ?
S4X O13X 1.458(4) . ?
S4X O15X 1.459(4) . ?
S4X O14X 1.461(4) . ?
S4X O16X 1.478(4) . ?
O1W H1WA 0.8401 . ?
O1W H1WB 0.8401 . ?
O2W H2WA 0.8392 . ?
O2W H2WB 0.8406 . ?
O3W H3WA 0.8402 . ?
O3W H3WB 0.8405 . ?
O4W H4WA 0.8400 . ?
O4W H4WB 0.8402 . ?
O5W H5WA 0.8407 . ?
O5W H5WB 0.8394 . ?
O6W H6WA 0.8413 . ?
O6W H6WB 0.8422 . ?
O7W H7WA 0.8402 . ?
O7W H7WB 0.8395 . ?
O8W H8WA 0.8409 . ?
O8W H8WB 0.8431 . ?
O10W H10C 0.8431 . ?
O10W H10D 0.8365 . ?
O11W H11B 0.8407 . ?
O11W H11C 0.8401 . ?
O12W H12C 0.8391 . ?
O12W H12D 0.8405 . ?
O13W H13A 0.8407 . ?
O13W H13B 0.8406 . ?
O14W H14A 0.8403 . ?
O14W H14B 0.8395 . ?
O15W H15A 0.8603 . ?
O15W H15B 0.8593 . ?
O16W H16A 0.8411 . ?
O16W H16B 0.8376 . ?
O17W H17A 0.8391 . ?
O17W H17B 0.8406 . ?
O19W H19A 0.8410 . ?
O19W H19B 0.8398 . ?
O20W H20C 0.8413 . ?
O20W H20D 0.8398 . ?
O25W H25A 0.8405 . ?
O25W H25B 0.8409 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1S 1.00 2.27 3.074(12) 136.6 .
N2 H2 O2S 1.00 2.10 3.041(10) 156.8 .
N2 H2 O3X 1.00 2.61 3.40(2) 135.1 .
N2 H2 O4X 1.00 2.52 3.47(2) 158.2 .
N2 H2 O4Y 1.00 2.40 3.24(2) 141.2 .
N3 H3 O1S 1.00 2.27 3.188(12) 151.8 .
N3 H3 O3X 1.00 2.42 3.33(2) 150.7 .
N3 H3 O4X 1.00 2.02 2.892(19) 144.4 .
N3 H3 O1Y 1.00 1.89 2.726(17) 139.3 .
N3 H3 O4Y 1.00 2.54 3.48(2) 156.9 .
N5 H5 O5S 1.00 1.82 2.809(6) 171.9 .
N6 H6 O5S 1.00 2.05 3.023(5) 162.6 .
N8 H8 O10W 1.00 2.13 3.105(7) 166.0 1_545
C2 H2A O6S 0.95 2.49 3.433(8) 170.8 1_665
C6 H6A O9W 0.99 2.45 3.390(10) 159.2 .
C6 H6B O21W 0.99 2.49 3.390(7) 151.7 .
C6 H6B O21X 0.99 2.42 3.395(7) 167.3 .
C7 H7 O12S 1.00 2.27 3.217(8) 157.0 2_666
C7 H7 O2W 1.00 2.57 3.231(7) 123.2 .
C11 H11 O21X 1.00 2.59 3.425(7) 141.1 .
C12 H12A O12S 0.99 2.45 3.205(8) 132.6 2_666
C12 H12B O4X 0.99 2.43 3.068(17) 121.9 .
C14 H14 O19W 0.95 2.52 3.338(8) 144.0 1_565
C20 H20A O23W 0.99 2.53 3.327(8) 137.6 .
C22 H22B O15S 0.99 2.41 3.393(8) 172.7 2_656
C24 H24A O15S 0.99 2.48 3.418(8) 157.8 2_656
C28 H28 O20W 0.95 2.61 3.382(7) 138.5 1_554
C30 H30A O6S 0.99 2.50 3.398(6) 150.7 2
C30 H30B O1X 0.99 2.41 3.367(16) 162.8 1_545
C30 H30B O2Y 0.99 2.43 3.27(2) 142.5 1_545
C32 H32B O5W 0.99 2.61 3.303(7) 126.7 .
C35 H35 O6W 1.00 2.55 3.386(7) 140.8 .
N9 H9 O11S 1.00 2.35 3.015(7) 123.2 .
N9 H9 O10W 1.00 2.39 3.212(9) 139.2 1_545
N11 H11A O14S 1.00 2.09 2.949(10) 143.1 .
C42 H42B O26W 0.99 2.45 3.432(13) 171.7 .
C44 H44A O10S 0.99 2.48 3.129(9) 123.2 .
C46 H46B O16W 0.99 2.42 3.174(9) 132.1 2_556
N12 H12 O14S 1.00 2.01 2.998(9) 171.5 .
N9X H9X O11S 1.00 2.25 3.015(7) 131.8 .
N9X H9X O10W 1.00 2.47 3.212(9) 130.4 1_545
N11X H11X O14X 1.00 1.94 2.864(17) 152.9 .
C38X H38X O12W 0.95 2.61 3.21(3) 121.8 1_545
C42X H42D O26X 0.99 2.57 3.55(2) 169.1 .
C47X H47X O2W 1.00 2.12 2.937(12) 138.0 2_666
N12X H12X O14X 1.00 1.95 2.921(12) 163.7 .
C2C H2CA O11W 0.98 2.58 3.312(10) 131.8 2_665
C2C H2CB O14W 0.98 2.61 3.586(12) 174.7 2_665
O1W H1WA O13S 0.84 1.88 2.637(8) 149.5 2_666
O1W H1WA O13X 0.84 2.16 2.948(17) 157.0 2_666
O1W H1WB O9X 0.84 1.72 2.501(12) 154.5 .
O2W H2WA O12S 0.84 1.78 2.576(6) 158.1 2_666
O2W H2WB O16S 0.84 1.79 2.622(8) 172.2 2_666
O3W H3WA O4S 0.84 2.18 3.000(13) 163.9 .
O3W H3WA O2X 0.84 1.71 2.494(16) 155.2 .
O3W H3WA O1Y 0.84 2.21 2.941(18) 145.5 .
O3W H3WB O8S 0.84 2.43 3.221(7) 156.2 .
O3W H3WB O15W 0.84 2.52 3.192(9) 138.4 .
O4W H4WA O22W 0.84 1.72 2.523(6) 159.4 .
O4W H4WA O22X 0.84 1.84 2.657(6) 164.1 .
O4W H4WA O22Y 0.84 2.12 2.906(6) 156.8 .
O4W H4WB O14W 0.84 1.85 2.681(7) 169.3 .
O5W H5WA O6S 0.84 2.00 2.818(5) 162.6 2
O5W H5WB O5S 0.84 2.65 3.234(5) 127.8 .
O5W H5WB O6S 0.84 2.04 2.861(5) 165.2 .
O6W H6WA O16W 0.84 1.81 2.630(5) 166.5 .
O6W H6WB O9S 0.84 1.85 2.690(5) 174.7 .
O7W H7WA O11S 0.84 1.81 2.652(7) 176.3 .
O7W H7WB O16S 0.84 2.05 2.840(7) 155.6 2_656
O7W H7WB O16X 0.84 1.90 2.736(16) 172.2 2_656
O8W H8WA O19W 0.84 1.89 2.675(6) 155.5 .
O8W H8WB O16S 0.84 1.92 2.761(7) 174.8 .
O8W H8WB O16X 0.84 1.93 2.704(15) 151.5 .
O10W H10D O2S 0.84 1.77 2.595(10) 168.2 .
O10W H10D O4X 0.84 2.18 2.826(18) 134.1 .
O10W H10D O2Y 0.84 1.73 2.56(2) 170.9 .
O10W H10D O2Y 0.84 1.73 2.56(2) 170.9 .
O11W H11B O8S 0.84 1.95 2.792(5) 176.7 2_565
O11W H11C O3S 0.84 1.84 2.653(9) 162.6 .
O11W H11C O1X 0.84 1.98 2.811(16) 173.2 .
O11W H11C O3Y 0.84 1.77 2.556(13) 154.5 .
O12W H12C O4S 0.84 2.06 2.891(10) 169.9 .
O12W H12C O2X 0.84 1.77 2.525(15) 148.9 .
O12W H12C O3Y 0.84 2.13 2.88(2) 149.6 .
O12W H12D O11W 0.84 2.09 2.878(7) 155.4 2_565
O13W H13A O11W 0.84 1.97 2.764(7) 157.2 .
O13W H13B O7S 0.84 2.02 2.747(6) 145.1 2_565
O14W H14A O21W 0.84 1.88 2.661(8) 153.7 2_665
O14W H14A O21X 0.84 1.97 2.734(8) 150.6 2_665
O14W H14B O15W 0.84 1.98 2.631(9) 133.7 .
O15W H15A O8S 0.86 1.82 2.676(7) 179.0 .
O15W H15B O12W 0.86 1.86 2.713(7) 172.6 2_565
O16W H16A O7S 0.84 1.87 2.690(5) 166.2 .
O16W H16B O17W 0.84 2.21 2.978(12) 151.9 .
O16W H16B O18W 0.84 2.15 2.738(9) 127.6 .
O17W H17A O26W 0.84 2.01 2.844(17) 176.2 2_556
O17W H17B O24X 0.84 2.32 3.147(17) 167.6 2_666
O17W H17B O25W 0.84 2.07 2.818(16) 148.1 2_666
O19W H19A O11S 0.84 2.26 3.011(7) 148.4 2_656
O19W H19A O12S 0.84 2.42 3.133(8) 143.2 2_656
O19W H19B O10W 0.84 1.94 2.753(8) 162.6 1_545
O20W H20C O13S 0.84 2.00 2.681(7) 137.1 .
O20W H20C O13X 0.84 2.26 2.95(2) 139.9 .
O20W H20D O9W 0.84 1.99 2.738(8) 147.6 1_546
O20W H20D O23X 0.84 2.22 2.933(9) 143.3 2_656
O25W H25A O23W 0.84 2.40 2.959 124.8 .
O25W H25A O24W 0.84 2.13 2.810 137.9 .
O25W H25B N1C 0.84 2.07 2.896(10) 166.2 .
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
C5 N1 C1 C2 -1.7(9) . . . . ?
Cu1 N1 C1 C2 177.4(4) . . . . ?
C5 N1 C1 C48 176.1(5) . . . 2_666 ?
Cu1 N1 C1 C48 -4.7(7) . . . 2_666 ?
N1 C1 C2 C3 0.6(9) . . . . ?
C48 C1 C2 C3 -177.0(6) 2_666 . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C1 N1 C5 C4 1.3(8) . . . . ?
Cu1 N1 C5 C4 -177.8(4) . . . . ?
C1 N1 C5 C6 -175.4(5) . . . . ?
Cu1 N1 C5 C6 5.4(6) . . . . ?
C3 C4 C5 N1 0.2(8) . . . . ?
C3 C4 C5 C6 176.6(5) . . . . ?
C7 N2 C6 C5 -110.6(5) . . . . ?
Cu1 N2 C6 C5 14.2(6) . . . . ?
N1 C5 C6 N2 -13.2(7) . . . . ?
C4 C5 C6 N2 170.2(5) . . . . ?
C6 N2 C7 C8 55.5(7) . . . . ?
Cu1 N2 C7 C8 -69.6(6) . . . . ?
C6 N2 C7 C11 -67.1(6) . . . . ?
Cu1 N2 C7 C11 167.8(4) . . . . ?
N2 C7 C8 C9 -171.6(5) . . . . ?
C11 C7 C8 C9 -42.1(7) . . . . ?
C7 C8 C9 C10 39.3(7) . . . . ?
C8 C9 C10 C11 -22.3(8) . . . . ?
C12 N3 C11 C10 68.9(7) . . . . ?
Cu2 N3 C11 C10 -58.1(6) . . . . ?
C12 N3 C11 C7 -50.9(7) . . . . ?
Cu2 N3 C11 C7 -177.8(4) . . . . ?
C9 C10 C11 N3 -129.0(6) . . . . ?
C9 C10 C11 C7 -3.5(7) . . . . ?
N2 C7 C11 N3 -79.8(6) . . . . ?
C8 C7 C11 N3 152.3(5) . . . . ?
N2 C7 C11 C10 155.9(5) . . . . ?
C8 C7 C11 C10 28.0(7) . . . . ?
C11 N3 C12 C13 -138.0(6) . . . . ?
Cu2 N3 C12 C13 -8.2(8) . . . . ?
C17 N4 C13 C14 -0.4(9) . . . . ?
Cu2 N4 C13 C14 175.4(5) . . . . ?
C17 N4 C13 C12 177.2(6) . . . . ?
Cu2 N4 C13 C12 -7.0(8) . . . . ?
N3 C12 C13 N4 10.0(9) . . . . ?
N3 C12 C13 C14 -172.6(6) . . . . ?
N4 C13 C14 C15 1.0(10) . . . . ?
C12 C13 C14 C15 -176.3(7) . . . . ?
C13 C14 C15 C16 -0.6(10) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C13 N4 C17 C16 -0.7(9) . . . . ?
Cu2 N4 C17 C16 -176.5(4) . . . . ?
C13 N4 C17 C18 178.9(5) . . . . ?
Cu2 N4 C17 C18 3.0(6) . . . . ?
C15 C16 C17 N4 1.1(9) . . . . ?
C15 C16 C17 C18 -178.4(6) . . . . ?
C19 N5 C18 C17 100.8(5) . . . . ?
Cu2 N5 C18 C17 -24.7(5) . . . . ?
N4 C17 C18 N5 15.2(7) . . . . ?
C16 C17 C18 N5 -165.3(5) . . . . ?
C18 N5 C19 C20 -50.6(7) . . . . ?
Cu2 N5 C19 C20 73.8(6) . . . . ?
C18 N5 C19 C23 68.4(6) . . . . ?
Cu2 N5 C19 C23 -167.2(4) . . . . ?
N5 C19 C20 C21 120.6(6) . . . . ?
C23 C19 C20 C21 -3.6(7) . . . . ?
C19 C20 C21 C22 27.7(8) . . . . ?
C20 C21 C22 C23 -40.4(8) . . . . ?
C24 N6 C23 C22 -70.0(6) . . . . ?
Cu3 N6 C23 C22 59.5(6) . . . . ?
C24 N6 C23 C19 52.7(6) . . . . ?
Cu3 N6 C23 C19 -177.7(3) . . . . ?
C21 C22 C23 N6 165.3(6) . . . . ?
C21 C22 C23 C19 37.7(7) . . . . ?
N5 C19 C23 N6 86.3(6) . . . . ?
C20 C19 C23 N6 -149.6(5) . . . . ?
N5 C19 C23 C22 -145.2(5) . . . . ?
C20 C19 C23 C22 -21.1(6) . . . . ?
C23 N6 C24 C25 159.0(4) . . . . ?
Cu3 N6 C24 C25 24.6(5) . . . . ?
C29 N7 C25 C26 -1.3(7) . . . . ?
Cu3 N7 C25 C26 -178.1(3) . . . . ?
C29 N7 C25 C24 -178.7(4) . . . . ?
Cu3 N7 C25 C24 4.5(5) . . . . ?
N6 C24 C25 N7 -20.1(6) . . . . ?
N6 C24 C25 C26 162.6(4) . . . . ?
N7 C25 C26 C27 -0.8(7) . . . . ?
C24 C25 C26 C27 176.3(5) . . . . ?
C25 C26 C27 C28 1.9(8) . . . . ?
C26 C27 C28 C29 -0.9(9) . . . . ?
C25 N7 C29 C28 2.4(7) . . . . ?
Cu3 N7 C29 C28 179.2(4) . . . . ?
C25 N7 C29 C30 -175.7(4) . . . . ?
Cu3 N7 C29 C30 1.1(5) . . . . ?
C27 C28 C29 N7 -1.3(8) . . . . ?
C27 C28 C29 C30 176.6(5) . . . . ?
C31 N8 C30 C29 168.8(4) . . . . ?
Cu3 N8 C30 C29 28.9(5) . . . . ?
N7 C29 C30 N8 -21.4(6) . . . . ?
C28 C29 C30 N8 160.6(5) . . . . ?
C30 N8 C31 C35 158.3(4) . . . . ?
Cu3 N8 C31 C35 -71.5(5) . . . . ?
C30 N8 C31 C32 -84.4(5) . . . . ?
Cu3 N8 C31 C32 45.7(6) . . . . ?
N8 C31 C32 C33 -161.7(5) . . . . ?
C35 C31 C32 C33 -37.8(6) . . . . ?
C31 C32 C33 C34 15.4(6) . . . . ?
C32 C33 C34 C35 12.4(7) . . . . ?
N8 C31 C35 N9X -67.7(6) . . . . ?
C32 C31 C35 N9X 168.1(5) . . . . ?
N8 C31 C35 N9 -67.7(6) . . . . ?
C32 C31 C35 N9 168.1(5) . . . . ?
N8 C31 C35 C34 169.8(4) . . . . ?
C32 C31 C35 C34 45.6(5) . . . . ?
C33 C34 C35 C31 -35.8(6) . . . . ?
C33 C34 C35 N9X -163.5(5) . . . . ?
C33 C34 C35 N9 -163.5(5) . . . . ?
C31 C35 N9 C36 -56.5(8) . . . . ?
C34 C35 N9 C36 61.9(7) . . . . ?
C31 C35 N9 Cu4 -177.8(4) . . . . ?
C34 C35 N9 Cu4 -59.4(5) . . . . ?
O10S Cu4 N10 C37 97.6(12) . . . . ?
N11 Cu4 N10 C37 -170.1(9) . . . . ?
N9 Cu4 N10 C37 12.2(9) . . . . ?
O8W Cu4 N10 C37 -82.3(9) . . . . ?
O10S Cu4 N10 C41 -85.8(10) . . . . ?
N11 Cu4 N10 C41 6.5(8) . . . . ?
N9 Cu4 N10 C41 -171.2(8) . . . . ?
O8W Cu4 N10 C41 94.3(8) . . . . ?
C35 N9 C36 C37 -102.2(9) . . . . ?
Cu4 N9 C36 C37 19.8(11) . . . . ?
C41 N10 C37 C38 -5.1(17) . . . . ?
Cu4 N10 C37 C38 171.3(9) . . . . ?
C41 N10 C37 C36 -179.7(11) . . . . ?
Cu4 N10 C37 C36 -3.4(12) . . . . ?
N9 C36 C37 N10 -12.3(13) . . . . ?
N9 C36 C37 C38 173.3(11) . . . . ?
N10 C37 C38 C39 4.0(17) . . . . ?
C36 C37 C38 C39 178.2(11) . . . . ?
C37 C38 C39 C40 -2.8(16) . . . . ?
C38 C39 C40 C41 2.5(16) . . . . ?
C37 N10 C41 C40 4.4(15) . . . . ?
Cu4 N10 C41 C40 -172.0(8) . . . . ?
C37 N10 C41 C42 -175.7(10) . . . . ?
Cu4 N10 C41 C42 7.8(10) . . . . ?
C39 C40 C41 N10 -3.1(15) . . . . ?
C39 C40 C41 C42 177.0(9) . . . . ?
C43 N11 C42 C41 158.6(6) . . . . ?
Cu4 N11 C42 C41 26.8(7) . . . . ?
N10 C41 C42 N11 -24.1(10) . . . . ?
C40 C41 C42 N11 155.8(10) . . . . ?
C42 N11 C43 C47 64.2(7) . . . . ?
Cu4 N11 C43 C47 -171.1(5) . . . . ?
C42 N11 C43 C44 -65.0(7) . . . . ?
Cu4 N11 C43 C44 59.7(6) . . . . ?
C47 C43 C44 C45 29.2(9) . . . . ?
N11 C43 C44 C45 164.7(8) . . . . ?
C43 C44 C45 C46 -9.7(11) . . . . ?
C44 C45 C46 C47 -12.4(11) . . . . ?
N11 C43 C47 N12 63.5(7) . . . . ?
C44 C43 C47 N12 -164.1(6) . . . . ?
N11 C43 C47 C46 -169.4(6) . . . . ?
C44 C43 C47 C46 -37.1(6) . . . . ?
C45 C46 C47 C43 29.6(7) . . . . ?
C45 C46 C47 N12 154.2(8) . . . . ?
C43 C47 N12 C48 -176.5(5) . . . . ?
C46 C47 N12 C48 64.2(6) . . . . ?
C43 C47 N12 Cu1 64.8(6) . . . 2_666 ?
C46 C47 N12 Cu1 -54.5(7) . . . 2_666 ?
C1 C48 N12 C47 -95.4(6) 2_666 . . . ?
C1 C48 N12 Cu1 33.8(5) 2_666 . . 2_666 ?
C31 C35 N9X C36X -45.6(9) . . . . ?
C34 C35 N9X C36X 72.9(8) . . . . ?
C31 C35 N9X Cu4 -177.8(4) . . . . ?
C34 C35 N9X Cu4 -59.4(5) . . . . ?
C35 N9X C36X C37X -100.9(14) . . . . ?
Cu4 N9X C36X C37X 30.3(17) . . . . ?
C41X N10X C37X C38X 9(4) . . . . ?
Cu4 N10X C37X C38X 180(2) . . . . ?
C41X N10X C37X C36X -178(2) . . . . ?
Cu4 N10X C37X C36X -8(2) . . . . ?
N9X C36X C37X N10X -14.9(19) . . . . ?
N9X C36X C37X C38X 157(2) . . . . ?
N10X C37X C38X C39X -9(4) . . . . ?
C36X C37X C38X C39X 180(2) . . . . ?
C37X C38X C39X C40X 6(4) . . . . ?
C38X C39X C40X C41X -4(5) . . . . ?
C37X N10X C41X C40X -7(3) . . . . ?
Cu4 N10X C41X C40X -177(2) . . . . ?
C37X N10X C41X C42X 179(2) . . . . ?
Cu4 N10X C41X C42X 9(2) . . . . ?
C39X C40X C41X N10X 4(4) . . . . ?
C39X C40X C41X C42X 177(3) . . . . ?
C43X N11X C42X C41X 168.5(12) . . . . ?
Cu4 N11X C42X C41X 24.4(16) . . . . ?
N10X C41X C42X N11X -21.5(18) . . . . ?
C40X C41X C42X N11X 165(2) . . . . ?
C42X N11X C43X C47X 151.6(10) . . . . ?
Cu4 N11X C43X C47X -69.0(11) . . . . ?
C42X N11X C43X C44X -74.1(12) . . . . ?
Cu4 N11X C43X C44X 65.3(10) . . . . ?
C47X C43X C44X C45X -19.8(12) . . . . ?
N11X C43X C44X C45X -159.2(11) . . . . ?
C43X C44X C45X C46X 27.2(12) . . . . ?
C44X C45X C46X C47X -25.8(12) . . . . ?
N11X C43X C47X C46X 139.2(10) . . . . ?
C44X C43X C47X C46X 3.9(11) . . . . ?
N11X C43X C47X N12X -89.5(10) . . . . ?
C44X C43X C47X N12X 135.1(9) . . . . ?
C45X C46X C47X C43X 12.5(10) . . . . ?
C45X C46X C47X N12X -118.1(11) . . . . ?
C43X C47X N12X C48 -85.7(11) . . . . ?
C46X C47X N12X C48 40.5(12) . . . . ?
C43X C47X N12X Cu1 157.7(7) . . . 2_666 ?
C46X C47X N12X Cu1 -76.1(8) . . . 2_666 ?
C1 C48 N12X C47X -78.4(9) 2_666 . . . ?
C1 C48 N12X Cu1 33.8(5) 2_666 . . 2_666 ?
O12S S3 O10S Cu4 -90.1(4) . . . . ?
O9S S3 O10S Cu4 148.9(3) . . . . ?
O11S S3 O10S Cu4 28.4(4) . . . . ?
