#------------------------------------------------------------------------------
#$Date: 2022-05-31 02:00:29 +0300 (Tue, 31 May 2022) $
#$Revision: 275697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710379.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_7710379
loop_
_publ_author_name
'Gregoliński, Janusz'
'Ślepokura, Katarzyna'
'Kłak, Julia'
'Witwicki, Maciej'
_publ_section_title
;
 Multinuclear Ni(II) and Cu(II) complexes of meso 6+6 macrocyclic amine
 derived from trans-1,2-diaminocyclopentane and 2,6-diformylpyridine
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01329K
_journal_year                    2022
_chemical_formula_moiety
'[Cu6 (C72 H102 N18) 4(S O4) 2(H2 O)], 2(S O4), 36.5(H2 O)'
_chemical_formula_sum            'C72 H179 Cu6 N18 O62.5 S6'
_chemical_formula_weight         2870.92
_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
;
2022-04-25 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.93(2)
_cell_angle_beta                 100.75(2)
_cell_angle_gamma                114.39(2)
_cell_formula_units_Z            1
_cell_length_a                   12.697(2)
_cell_length_b                   15.022(3)
_cell_length_c                   17.907(2)
_cell_measurement_reflns_used    10151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      1.84
_cell_volume                     2951.3(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies Xcalibur, Ruby'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22499
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.023
_diffrn_reflns_theta_min         1.689
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             1507
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         11638
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0420
_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)+(0.0472P)²+3.2127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9410
_reflns_number_total             11638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01329k2.cif
_cod_data_source_block           5'_cul285b
_cod_original_cell_volume        2951.3(10)
_cod_original_formula_sum        'C72 H179 Cu6 N18 O62.50 S6'
_cod_database_code               7710379
_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   0.822
_shelx_estimated_absorpt_t_max   0.905
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 0.33200(3) 0.24083(3) 0.60326(2) 0.01495(9) Uani 1 1 d . . . . .
Cu2 Cu 0.03030(3) 0.21140(3) 0.67243(2) 0.01613(9) Uani 1 1 d . . . . .
Cu3 Cu 0.40739(3) 0.32574(3) 0.90147(2) 0.01651(9) Uani 1 1 d . . . . .
N1 N 0.2594(2) 0.14617(18) 0.49201(14) 0.0165(5) Uani 1 1 d . . . . .
H1 H 0.1699 0.1173 0.4813 0.020 Uiso 1 1 calc R U . . .
N2 N 0.4307(2) 0.33313(18) 0.55201(14) 0.0166(5) Uani 1 1 d . . . . .
N3 N 0.4576(2) 0.34677(18) 0.70293(14) 0.0150(5) Uani 1 1 d . . . . .
H3 H 0.4134 0.3645 0.7387 0.018 Uiso 1 1 calc R U . . .
N4 N 0.5751(2) 0.34186(19) 0.89195(14) 0.0172(5) Uani 1 1 d . . . . .
H4 H 0.6335 0.3970 0.9395 0.021 Uiso 1 1 calc R U . . .
N5 N 0.4152(2) 0.22394(19) 0.95244(14) 0.0187(5) Uani 1 1 d . . . . .
N6 N 0.2738(2) 0.30969(19) 0.95654(15) 0.0182(5) Uani 1 1 d . . . . .
H6 H 0.3192 0.3606 1.0086 0.022 Uiso 1 1 calc R U . . .
N7 N 0.1213(2) 0.31309(19) 0.78010(14) 0.0173(5) Uani 1 1 d . . . . .
H7A H 0.2090 0.3344 0.7866 0.021 Uiso 0.570(10) 1 calc R U P A 1
H7B H 0.2090 0.3344 0.7866 0.021 Uiso 0.430(10) 1 calc R U P A 2
N8 N -0.0387(2) 0.30094(19) 0.65731(14) 0.0167(5) Uani 1 1 d . . . . .
N9 N -0.1087(2) 0.11622(19) 0.57563(14) 0.0173(5) Uani 1 1 d . . . . .
H9 H -0.0732 0.0882 0.5387 0.021 Uiso 1 1 calc R U . . .
C1 C 0.4040(3) 0.0412(3) 0.3916(2) 0.0291(8) Uani 1 1 d . . . . .
H1A H 0.4039 0.0898 0.3601 0.035 Uiso 1 1 calc R U . . .
H1B H 0.4708 0.0246 0.3872 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4162(3) 0.0846(2) 0.4776(2) 0.0241(7) Uani 1 1 d . . . . .
H2A H 0.4666 0.1589 0.4934 0.029 Uiso 1 1 calc R U . . .
H2B H 0.4537 0.0544 0.5125 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2873(3) 0.0577(2) 0.48307(18) 0.0180(6) Uani 1 1 d . . . . .
H3A H 0.2764 0.0293 0.5296 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2931(3) 0.2084(2) 0.43530(18) 0.0214(7) Uani 1 1 d . . . . .
H4A H 0.2293 0.2280 0.4167 0.026 Uiso 1 1 calc R U . . .
H4B H 0.3004 0.1681 0.3891 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4104(3) 0.3016(2) 0.47379(18) 0.0197(7) Uani 1 1 d . . . . .
C6 C 0.4928(3) 0.3561(3) 0.43720(19) 0.0241(7) Uani 1 1 d . . . . .
H6A H 0.4795 0.3345 0.3820 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5949(3) 0.4425(3) 0.4821(2) 0.0258(7) Uani 1 1 d . . . . .
H7 H 0.6528 0.4801 0.4577 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6138(3) 0.4751(2) 0.56273(19) 0.0201(7) Uani 1 1 d . . . . .
H8 H 0.6830 0.5351 0.5938 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5279(3) 0.4170(2) 0.59622(18) 0.0179(6) Uani 1 1 d . . . . .
C10 C 0.5324(3) 0.4407(2) 0.68153(18) 0.0191(6) Uani 1 1 d . . . . .
H10A H 0.6168 0.4705 0.7142 0.023 Uiso 1 1 calc R U . . .
H10B H 0.5020 0.4910 0.6922 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5304(3) 0.3035(2) 0.74515(17) 0.0154(6) Uani 1 1 d . . . . .
H11 H 0.4734 0.2410 0.7564 0.018 Uiso 1 1 calc R U . . .
C12 C 0.6036(3) 0.2737(2) 0.69674(18) 0.0202(7) Uani 1 1 d . . . . .
H12A H 0.6318 0.3207 0.6636 0.024 Uiso 1 1 calc R U . . .
H12B H 0.5553 0.2039 0.6625 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7100(3) 0.2815(2) 0.75917(18) 0.0203(7) Uani 1 1 d . . . . .
H13A H 0.6863 0.2213 0.7805 0.024 Uiso 1 1 calc R U . . .
H13B H 0.7785 0.2891 0.7374 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7416(3) 0.3769(2) 0.82220(18) 0.0214(7) Uani 1 1 d . . . . .
H14A H 0.7937 0.4383 0.8082 0.026 Uiso 1 1 calc R U . . .
H14B H 0.7842 0.3757 0.8740 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6205(3) 0.3759(2) 0.82456(17) 0.0169(6) Uani 1 1 d . . . . .
H15 H 0.6286 0.4454 0.8269 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5858(3) 0.2502(2) 0.90524(19) 0.0230(7) Uani 1 1 d . . . . .
H16A H 0.6712 0.2685 0.9296 0.028 Uiso 1 1 calc R U . . .
H16B H 0.5578 0.1994 0.8543 0.028 Uiso 1 1 calc R U . . .
C17 C 0.5116(3) 0.2066(2) 0.95802(18) 0.0219(7) Uani 1 1 d . . . . .
C18 C 0.5342(3) 0.1512(3) 1.0077(2) 0.0319(8) Uani 1 1 d . . . . .
H18 H 0.6029 0.1396 1.0121 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4549(4) 0.1131(3) 1.0509(2) 0.0383(9) Uani 1 1 d . . . . .
H19 H 0.4692 0.0752 1.0859 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3538(3) 0.1295(3) 1.0436(2) 0.0305(8) Uani 1 1 d . . . . .
H20 H 0.2976 0.1020 1.0723 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3373(3) 0.1868(2) 0.99358(18) 0.0215(7) Uani 1 1 d . . . . .
C22 C 0.2335(3) 0.2115(2) 0.97850(19) 0.0230(7) Uani 1 1 d . . . . .
H22A H 0.1657 0.1573 0.9353 0.028 Uiso 1 1 calc R U . . .
H22B H 0.2057 0.2167 1.0263 0.028 Uiso 1 1 calc R U . . .
C23 C 0.1741(3) 0.3347(3) 0.92799(17) 0.0207(7) Uani 1 1 d D . . . .
H23 H 0.2112 0.4060 0.9236 0.025 Uiso 1 1 calc R U . A 1
C24 C 0.0904(3) 0.3272(3) 0.98146(19) 0.0338(9) Uani 0.570(10) 1 d D . P A 1
H24A H 0.0738 0.2674 1.0029 0.041 Uiso 0.570(10) 1 calc R U P A 1
H24B H 0.1267 0.3887 1.0257 0.041 Uiso 0.570(10) 1 calc R U P A 1
C25 C -0.0218(4) 0.3171(5) 0.9288(3) 0.031(2) Uani 0.570(10) 1 d D . P A 1
H25A H -0.0134 0.3839 0.9229 0.038 Uiso 0.570(10) 1 calc R U P A 1
H25B H -0.0917 0.2848 0.9493 0.038 Uiso 0.570(10) 1 calc R U P A 1
C26 C -0.0353(4) 0.2515(9) 0.8525(3) 0.020(2) Uani 0.570(10) 1 d D . P A 1
H26A H -0.0747 0.2694 0.8083 0.024 Uiso 0.570(10) 1 calc R U P A 1
H26B H -0.0864 0.1797 0.8496 0.024 Uiso 0.570(10) 1 calc R U P A 1
C27 C 0.0901(2) 0.2666(2) 0.84610(18) 0.0213(7) Uani 0.570(10) 1 d D . P A 1
H27 H 0.0919 0.1999 0.8375 0.026 Uiso 0.570(10) 1 calc R U P A 1
C24X C 0.0904(3) 0.3272(3) 0.98146(19) 0.0338(9) Uani 0.430(10) 1 d D . P A 2
H24C H 0.1219 0.3147 1.0316 0.041 Uiso 0.430(10) 1 calc R U P A 2
H24D H 0.0820 0.3901 0.9932 0.041 Uiso 0.430(10) 1 calc R U P A 2
C25X C -0.0271(6) 0.2398(6) 0.9351(5) 0.052(3) Uiso 0.430(10) 1 d D . P A 2
H25C H -0.0312 0.1771 0.9484 0.062 Uiso 0.430(10) 1 calc R U P A 2
H25D H -0.0936 0.2506 0.9489 0.062 Uiso 0.430(10) 1 calc R U P A 2
C26X C -0.0415(4) 0.2281(14) 0.8491(5) 0.037(5) Uiso 0.430(10) 1 d D . P A 2
H26C H -0.0774 0.2700 0.8289 0.044 Uiso 0.430(10) 1 calc R U P A 2
H26D H -0.0916 0.1565 0.8188 0.044 Uiso 0.430(10) 1 calc R U P A 2
C27X C 0.0901(2) 0.2666(2) 0.84610(18) 0.0213(7) Uani 0.430(10) 1 d D . P A 2
H27X H 0.1042 0.2055 0.8381 0.026 Uiso 0.430(10) 1 calc R U P A 2
C28 C 0.1038(3) 0.4058(2) 0.78146(18) 0.0202(7) Uani 1 1 d . . . . .
H28A H 0.1795 0.4625 0.7808 0.024 Uiso 1 1 calc R U . . .
H28B H 0.0845 0.4250 0.8307 0.024 Uiso 1 1 calc R U . . .
C29 C 0.0038(3) 0.3881(2) 0.71181(18) 0.0173(6) Uani 1 1 d . . . . .
C30 C -0.0426(3) 0.4554(2) 0.7015(2) 0.0236(7) Uani 1 1 d . . . . .
H30 H -0.0127 0.5177 0.7399 0.028 Uiso 1 1 calc R U . . .
C31 C -0.1334(3) 0.4298(2) 0.6340(2) 0.0271(8) Uani 1 1 d . . . . .
H31 H -0.1662 0.4751 0.6257 0.033 Uiso 1 1 calc R U . . .
C32 C -0.1772(3) 0.3386(2) 0.5780(2) 0.0240(7) Uani 1 1 d . . . . .
H32 H -0.2400 0.3206 0.5317 0.029 Uiso 1 1 calc R U . . .
C33 C -0.1267(3) 0.2747(2) 0.59153(17) 0.0174(6) Uani 1 1 d . . . . .
C34 C -0.1569(3) 0.1768(2) 0.53516(18) 0.0198(7) Uani 1 1 d . . . . .
H34A H -0.2454 0.1373 0.5135 0.024 Uiso 1 1 calc R U . . .
H34B H -0.1220 0.1911 0.4908 0.024 Uiso 1 1 calc R U . . .
C35 C -0.2020(3) 0.0276(2) 0.59289(18) 0.0188(6) Uani 1 1 d . . . . .
H35 H -0.1597 -0.0010 0.6271 0.023 Uiso 1 1 calc R U . . .
C36 C -0.2836(3) 0.0542(2) 0.6358(2) 0.0255(7) Uani 1 1 d . . . . .
H36A H -0.2498 0.0716 0.6936 0.031 Uiso 1 1 calc R U . . .
H36B H -0.2928 0.1121 0.6213 0.031 Uiso 1 1 calc R U . . .
S1S S 0.20726(6) 0.12350(5) 0.71697(4) 0.01620(16) Uani 1 1 d . . . . .
O1S O 0.26207(19) 0.12878(15) 0.65002(12) 0.0193(5) Uani 1 1 d . . . . .
O2S O 0.08105(18) 0.10855(15) 0.68582(13) 0.0204(5) Uani 1 1 d . . . . .
O3S O 0.27610(18) 0.21715(16) 0.77885(12) 0.0197(5) Uani 1 1 d . . . . .
O4S O 0.19905(19) 0.03437(16) 0.74260(13) 0.0246(5) Uani 1 1 d . . . . .
S2S S 0.45074(7) 0.53672(6) 0.88209(4) 0.01814(16) Uani 1 1 d . . . . .
O5S O 0.39325(17) 0.42370(15) 0.84542(11) 0.0158(4) Uani 1 1 d . . . . .
O6S O 0.4297(2) 0.5537(2) 0.95847(15) 0.0451(7) Uani 1 1 d . . . . .
O7S O 0.57936(19) 0.57869(16) 0.88838(13) 0.0225(5) Uani 1 1 d . . . . .
O8S O 0.3930(2) 0.57734(18) 0.82802(17) 0.0405(7) Uani 1 1 d . . . . .
S3S S 0.0232(2) 0.2952(2) 0.39331(17) 0.0232(5) Uani 0.629(5) 1 d D . P B 1
O9S O 0.1118(5) 0.3041(5) 0.3504(3) 0.0365(13) Uani 0.629(5) 1 d D . P B 1
O10S O 0.0756(4) 0.3279(3) 0.4774(2) 0.0454(13) Uani 0.629(5) 1 d D . P B 1
O11S O -0.0459(4) 0.3455(3) 0.3655(3) 0.0462(14) Uani 0.629(5) 1 d D . P B 1
O12S O -0.0620(3) 0.1849(3) 0.3700(2) 0.0331(11) Uani 0.629(5) 1 d D . P B 1
S3X S 0.0374(5) 0.3162(4) 0.4084(3) 0.0348(17) Uiso 0.371(5) 1 d D . P B 2
O9X O 0.1050(10) 0.3352(8) 0.3506(6) 0.048(4) Uiso 0.371(5) 1 d D . P B 2
O10X O 0.0684(6) 0.2629(5) 0.4620(4) 0.0294(17) Uiso 0.371(5) 1 d D . P B 2
O11X O 0.0463(7) 0.4114(5) 0.4482(5) 0.052(2) Uiso 0.371(5) 1 d D . P B 2
O12X O -0.0944(6) 0.2545(6) 0.3693(5) 0.060(3) Uiso 0.371(5) 1 d D . P B 2
O1W O 0.18130(19) 0.28721(16) 0.60664(13) 0.0193(5) Uani 1 1 d DG . . . .
H1WA H 0.1470 0.2859 0.5613 0.029 Uiso 1 1 d DG U . . .
H1WB H 0.2202 0.3479 0.6330 0.029 Uiso 1 1 d DG U . . .
O2W O -0.0015(2) 0.07055(16) 0.45323(13) 0.0222(5) Uani 1 1 d DG . . . .
H2WA H -0.0361 0.0119 0.4231 0.033 Uiso 1 1 d DG U . . .
H2WB H -0.0078 0.1105 0.4267 0.033 Uiso 1 1 d DG U . . .
O3W O 0.7899(3) 0.4160(2) 1.04865(17) 0.0511(8) Uani 1 1 d DG . . . .
H3WA H 0.8362 0.3926 1.0666 0.077 Uiso 1 1 d DG U . . .
H3WB H 0.7398 0.4074 1.0750 0.077 Uiso 1 1 d DG U . . .
O4W O 0.9064(3) 0.3120(2) 1.11971(16) 0.0440(7) Uani 1 1 d DG . . . .
H4WA H 0.9741 0.3132 1.1328 0.066 Uiso 1 1 d DG U . . .
H4WB H 0.8726 0.2974 1.1553 0.066 Uiso 1 1 d DG U . . .
O5W O 0.2946(2) 0.48503(18) 0.66941(14) 0.0307(6) Uani 1 1 d DG . . . .
H5WA H 0.3227 0.5171 0.7171 0.046 Uiso 1 1 d DG U . . .
H5WB H 0.2494 0.5068 0.6470 0.046 Uiso 1 1 d DG U . . .
O6W O 0.1463(3) 0.5342(3) 0.57620(19) 0.0644(10) Uani 1 1 d DG . . . .
H6WA H 0.1118 0.4925 0.5318 0.097 Uiso 1 1 d DG U . . .
H6WB H 0.1042 0.5634 0.5848 0.097 Uiso 1 1 d DG U . . .
O7W O 0.0495(3) 0.1081(3) 0.2672(3) 0.0863(13) Uani 1 1 d DG . . . .
H7WA H 0.0501 0.1087 0.2204 0.129 Uiso 1 1 d DG U . . .
H7WB H -0.0226 0.0803 0.2682 0.129 Uiso 1 1 d DG U . . .
O8W O 0.1392(3) 0.3798(2) 0.21868(17) 0.0415(7) Uani 1 1 d DG . . . .
H8WA H 0.1175 0.3657 0.2587 0.062 Uiso 1 1 d DG U . . .
H8WB H 0.1844 0.3536 0.2106 0.062 Uiso 1 1 d DG U . . .
O9W O 0.2931(4) 0.3014(3) 0.1970(3) 0.0834(13) Uani 1 1 d DG . . . .
H9WA H 0.3389 0.2792 0.2178 0.125 Uiso 1 1 d DG U . . .
H9WB H 0.3262 0.3359 0.1678 0.125 Uiso 1 1 d DG U . . .
O10W O 0.2930(3) -0.0434(3) 0.8546(2) 0.0554(8) Uani 1 1 d DG . . . .
H10C H 0.2453 -0.0261 0.8292 0.083 Uiso 1 1 d DG U . . .
H10D H 0.3570 -0.0206 0.8412 0.083 Uiso 1 1 d DG U . . .
O11W O 0.4977(3) 0.0296(2) 0.7965(2) 0.0569(8) Uani 1 1 d DG . . . .
H11A H 0.4509 0.0184 0.7525 0.085 Uiso 1 1 d DG U . . .
H11B H 0.5080 -0.0220 0.7978 0.085 Uiso 1 1 d DG U . . .
O12W O 0.3363(3) -0.0507(3) 0.64990(19) 0.0605(9) Uani 1 1 d DG . . . .
H12C H 0.2786 -0.0437 0.6616 0.091 Uiso 1 1 d DG U . . .
H12D H 0.3197 -0.1122 0.6423 0.091 Uiso 1 1 d DG U . . .
O13W O 0.7188(4) 0.0435(3) 0.8520(2) 0.0492(10) Uani 0.75 1 d DG . P C 1
H13C H 0.7428 0.0720 0.9004 0.074 Uiso 0.75 1 d DG U P C 1
H13D H 0.6522 0.0424 0.8337 0.074 Uiso 0.75 1 d DG U P C 1
O13X O 0.6411(10) -0.0745(8) 0.7829(7) 0.039(2) Uiso 0.25 1 d DG . P D 2
H13E H 0.7102 -0.0710 0.7946 0.058 Uiso 0.25 1 d DG U P D 2
H13F H 0.5918 -0.1346 0.7586 0.058 Uiso 0.25 1 d DG U P D 2
O14W O 0.8119(4) 0.1138(3) 1.0256(2) 0.0755(11) Uani 1 1 d DG . . . .
H14C H 0.7736 0.0768 1.0517 0.113 Uiso 1 1 d DG U . . .
H14D H 0.8593 0.1710 1.0565 0.113 Uiso 1 1 d DG U . . .
O15W O 0.2214(3) -0.2402(3) 0.77670(16) 0.0546(8) Uani 1 1 d DG . . . .
H15A H 0.2766 -0.2405 0.7573 0.082 Uiso 1 1 d DG U . . .
H15B H 0.1642 -0.2471 0.7401 0.082 Uiso 1 1 d DG U . . .
O16W O 0.4273(4) -0.2575(3) 0.7600(2) 0.0698(10) Uani 1 1 d DG . . . .
H16C H 0.4924 -0.2377 0.7477 0.105 Uiso 1 1 d DG U . . .
H16D H 0.4265 -0.2967 0.7889 0.105 Uiso 1 1 d DG U . . .
O17W O 0.3058(7) -0.2316(4) 0.6133(3) 0.064(3) Uiso 0.531(17) 1 d DG . P E 1
O17X O 0.3473(4) -0.2470(4) 0.6086(2) 0.053(3) Uiso 0.469(17) 1 d DG . P E 2
H17A H 0.2770 -0.2887 0.5815 0.079 Uiso 1 1 d DG U . . .
H17B H 0.3461 -0.2331 0.6556 0.079 Uiso 1 1 d DG U . . .
O18W O 0.6472(4) -0.1598(2) 0.75469(18) 0.075(2) Uiso 0.5 1 d G . P E 3
O19W O 0.7366(4) -0.1135(4) 0.7744(2) 0.042(3) Uiso 0.25 1 d G . P E 3
O20W O 0.8423(4) -0.0973(4) 0.8324(2) 0.077(2) Uiso 0.5 1 d G . P E 3
O21W O 0.9506(5) -0.1076(4) 0.8929(3) 0.060(3) Uiso 0.25 1 d G . P E 3
O22W O 1.0187(4) -0.0537(5) 0.9135(3) 0.127(7) Uiso 0.25 1 d G . P E 3
O23W O 1.0153(4) -0.0385(5) 0.9714(3) 0.076(2) Uiso 0.5 1 d G . P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N2 Cu1 O1S 163.21(9) . . ?
N2 Cu1 N1 82.75(10) . . ?
O1S Cu1 N1 92.00(9) . . ?
N2 Cu1 N3 82.33(10) . . ?
O1S Cu1 N3 98.64(9) . . ?
N1 Cu1 N3 160.29(10) . . ?
N2 Cu1 O1W 103.14(9) . . ?
O1S Cu1 O1W 93.37(8) . . ?
N1 Cu1 O1W 98.26(9) . . ?
N3 Cu1 O1W 97.62(9) . . ?
N8 Cu2 O2S 173.24(10) . . ?
N8 Cu2 N9 82.86(10) . . ?
O2S Cu2 N9 92.38(10) . . ?
N8 Cu2 N7 83.15(10) . . ?
O2S Cu2 N7 100.19(10) . . ?
N9 Cu2 N7 159.96(10) . . ?
N8 Cu2 O1W 93.55(9) . . ?
O2S Cu2 O1W 91.91(8) . . ?
N9 Cu2 O1W 98.53(9) . . ?
N7 Cu2 O1W 96.59(9) . . ?
N5 Cu3 O5S 177.18(10) . . ?
N5 Cu3 N6 81.66(10) . . ?
O5S Cu3 N6 98.18(9) . . ?
N5 Cu3 N4 81.59(10) . . ?
O5S Cu3 N4 99.35(9) . . ?
N6 Cu3 N4 156.41(10) . . ?
N5 Cu3 O3S 97.95(9) . . ?
O5S Cu3 O3S 79.26(8) . . ?
N6 Cu3 O3S 95.59(9) . . ?
N4 Cu3 O3S 103.09(9) . . ?
C4 N1 C3 114.7(2) . . ?
C4 N1 Cu1 108.29(18) . . ?
C3 N1 Cu1 113.77(18) . . ?
C4 N1 H1 106.5 . . ?
C3 N1 H1 106.5 . . ?
Cu1 N1 H1 106.5 . . ?
C9 N2 C5 122.2(3) . . ?
C9 N2 Cu1 118.9(2) . . ?
C5 N2 Cu1 117.9(2) . . ?
C11 N3 C10 113.3(2) . . ?
C11 N3 Cu1 110.40(17) . . ?
C10 N3 Cu1 109.47(18) . . ?
C11 N3 H3 107.8 . . ?
C10 N3 H3 107.8 . . ?
Cu1 N3 H3 107.8 . . ?
C16 N4 C15 113.3(2) . . ?
C16 N4 Cu3 108.39(18) . . ?
C15 N4 Cu3 120.89(18) . . ?
C16 N4 H4 104.1 . . ?
C15 N4 H4 104.1 . . ?
Cu3 N4 H4 104.1 . . ?
C21 N5 C17 121.2(3) . . ?
C21 N5 Cu3 118.8(2) . . ?
C17 N5 Cu3 118.8(2) . . ?
C23 N6 C22 113.8(2) . . ?
C23 N6 Cu3 123.20(18) . . ?
C22 N6 Cu3 108.66(18) . . ?
C23 N6 H6 102.7 . . ?
C22 N6 H6 102.8 . . ?
Cu3 N6 H6 102.7 . . ?
C28 N7 C27X 113.5(2) . . ?
C28 N7 C27 113.5(2) . . ?
C28 N7 Cu2 109.98(18) . . ?
C27X N7 Cu2 112.12(19) . . ?
C27 N7 Cu2 112.12(19) . . ?
C28 N7 H7A 106.9 . . ?
C27 N7 H7A 106.9 . . ?
Cu2 N7 H7A 106.9 . . ?
C28 N7 H7B 106.9 . . ?
C27X N7 H7B 106.9 . . ?
Cu2 N7 H7B 106.9 . . ?
C29 N8 C33 122.3(3) . . ?
C29 N8 Cu2 119.0(2) . . ?
C33 N8 Cu2 118.6(2) . . ?
C34 N9 C35 114.3(2) . . ?
C34 N9 Cu2 108.86(18) . . ?
C35 N9 Cu2 113.54(18) . . ?
C34 N9 H9 106.5 . . ?
C35 N9 H9 106.5 . . ?
Cu2 N9 H9 106.5 . . ?
C36 C1 C2 104.4(3) 2_556 . ?
C36 C1 H1A 110.9 2_556 . ?
C2 C1 H1A 110.9 . . ?
C36 C1 H1B 110.9 2_556 . ?
C2 C1 H1B 110.9 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 C3 106.1(3) . . ?
C1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N1 C3 C2 114.0(2) . . ?
N1 C3 C35 111.9(2) . 2_556 ?
C2 C3 C35 105.7(2) . 2_556 ?
N1 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
C35 C3 H3A 108.3 2_556 . ?
N1 C4 C5 110.2(2) . . ?
N1 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N2 C5 C6 119.8(3) . . ?
N2 C5 C4 113.2(3) . . ?
C6 C5 C4 127.0(3) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
N2 C9 C8 120.7(3) . . ?
N2 C9 C10 114.1(3) . . ?
C8 C9 C10 125.3(3) . . ?
N3 C10 C9 110.4(2) . . ?
N3 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C12 113.1(2) . . ?
N3 C11 C15 113.6(2) . . ?
C12 C11 C15 106.7(2) . . ?
N3 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C15 C11 H11 107.7 . . ?
C11 C12 C13 103.7(2) . . ?
C11 C12 H12A 111.0 . . ?
C13 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
C13 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C14 C13 C12 102.6(2) . . ?
C14 C13 H13A 111.3 . . ?
C12 C13 H13A 111.3 . . ?
C14 C13 H13B 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C13 C14 C15 105.7(2) . . ?
C13 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
N4 C15 C14 114.9(2) . . ?
N4 C15 C11 110.3(2) . . ?
C14 C15 C11 105.1(2) . . ?
N4 C15 H15 108.8 . . ?
C14 C15 H15 108.8 . . ?
C11 C15 H15 108.8 . . ?
N4 C16 C17 109.6(2) . . ?
N4 C16 H16A 109.8 . . ?
C17 C16 H16A 109.8 . . ?
N4 C16 H16B 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N5 C17 C18 120.8(3) . . ?
N5 C17 C16 113.8(3) . . ?
C18 C17 C16 125.4(3) . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N5 C21 C20 120.8(3) . . ?
N5 C21 C22 113.9(3) . . ?
C20 C21 C22 125.2(3) . . ?
N6 C22 C21 108.7(2) . . ?
N6 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N6 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N6 C23 C24X 115.3(2) . . ?
N6 C23 C24 115.3(2) . . ?
N6 C23 C27X 113.1(2) . . ?
C24X C23 C27X 105.3(2) . . ?
N6 C23 C27 113.1(2) . . ?
C24 C23 C27 105.3(2) . . ?
N6 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C27 C23 H23 107.6 . . ?
C25 C24 C23 104.3(3) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 103.6(4) . . ?
C24 C25 H25A 111.0 . . ?
C26 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
C25 C26 C27 109.2(4) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N7 C27 C26 111.4(4) . . ?
N7 C27 C23 113.3(2) . . ?
C26 C27 C23 103.2(3) . . ?
N7 C27 H27 109.6 . . ?
C26 C27 H27 109.6 . . ?
C23 C27 H27 109.6 . . ?
C25X C24X C23 104.5(4) . . ?
C25X C24X H24C 110.8 . . ?
C23 C24X H24C 110.8 . . ?
C25X C24X H24D 110.8 . . ?
C23 C24X H24D 110.8 . . ?
H24C C24X H24D 108.9 . . ?
C26X C25X C24X 110.6(7) . . ?
C26X C25X H25C 109.5 . . ?
C24X C25X H25C 109.5 . . ?
C26X C25X H25D 109.5 . . ?
C24X C25X H25D 109.5 . . ?
H25C C25X H25D 108.1 . . ?
C25X C26X C27X 101.4(6) . . ?
C25X C26X H26C 111.5 . . ?
C27X C26X H26C 111.5 . . ?
C25X C26X H26D 111.5 . . ?
C27X C26X H26D 111.5 . . ?
H26C C26X H26D 109.3 . . ?
N7 C27X C26X 116.7(6) . . ?
N7 C27X C23 113.3(2) . . ?
C26X C27X C23 108.8(4) . . ?
N7 C27X H27X 105.7 . . ?
C26X C27X H27X 105.7 . . ?
C23 C27X H27X 105.7 . . ?
N7 C28 C29 111.2(2) . . ?
N7 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
N7 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
N8 C29 C30 120.2(3) . . ?
N8 C29 C28 115.1(3) . . ?
C30 C29 C28 124.6(3) . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
N8 C33 C32 120.2(3) . . ?
N8 C33 C34 114.4(3) . . ?
C32 C33 C34 125.3(3) . . ?
N9 C34 C33 110.6(2) . . ?
N9 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
N9 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
N9 C35 C36 113.8(2) . . ?
N9 C35 C3 112.4(2) . 2_556 ?
C36 C35 C3 106.4(2) . 2_556 ?
N9 C35 H35 108.0 . . ?
C36 C35 H35 108.0 . . ?
C3 C35 H35 108.0 2_556 . ?
C1 C36 C35 104.8(3) 2_556 . ?
C1 C36 H36A 110.8 2_556 . ?
C35 C36 H36A 110.8 . . ?
C1 C36 H36B 110.8 2_556 . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
O4S S1S O3S 113.64(13) . . ?
O4S S1S O1S 108.27(13) . . ?
O3S S1S O1S 110.02(12) . . ?
O4S S1S O2S 107.54(13) . . ?
O3S S1S O2S 109.81(12) . . ?
O1S S1S O2S 107.34(12) . . ?
S1S O1S Cu1 130.11(12) . . ?
S1S O2S Cu2 127.48(13) . . ?
S1S O3S Cu3 157.81(14) . . ?
O6S S2S O8S 111.66(18) . . ?
O6S S2S O7S 111.46(15) . . ?
O8S S2S O7S 110.50(15) . . ?
O6S S2S O5S 108.82(14) . . ?
O8S S2S O5S 105.97(13) . . ?
O7S S2S O5S 108.20(12) . . ?
S2S O5S Cu3 124.18(12) . . ?
O10S S3S O11S 113.3(4) . . ?
O10S S3S O9S 112.5(3) . . ?
O11S S3S O9S 110.3(3) . . ?
O10S S3S O12S 109.4(3) . . ?
O11S S3S O12S 106.3(3) . . ?
O9S S3S O12S 104.5(3) . . ?
O10X S3X O11X 112.8(6) . . ?
O10X S3X O9X 115.3(6) . . ?
O11X S3X O9X 108.0(6) . . ?
O10X S3X O12X 105.9(5) . . ?
O11X S3X O12X 103.0(6) . . ?
O9X S3X O12X 111.1(7) . . ?
Cu1 O1W Cu2 121.84(9) . . ?
Cu1 O1W H1WA 110.7 . . ?
Cu2 O1W H1WA 108.9 . . ?
Cu1 O1W H1WB 101.9 . . ?
Cu2 O1W H1WB 104.3 . . ?
H1WA O1W H1WB 108.1 . . ?
H2WA O2W H2WB 108.1 . . ?
H3WA O3W H3WB 108.0 . . ?
H4WA O4W H4WB 108.1 . . ?
H5WA O5W H5WB 108.1 . . ?
H6WA O6W H6WB 108.1 . . ?
H7WA O7W H7WB 108.0 . . ?
H8WA O8W H8WB 108.0 . . ?
H9WA O9W H9WB 108.1 . . ?
H10C O10W H10D 108.0 . . ?
H11A O11W H11B 108.1 . . ?
H12C O12W H12D 108.1 . . ?
H13C O13W H13D 108.1 . . ?
H13E O13X H13F 108.1 . . ?
H14C O14W H14D 108.0 . . ?
H15A O15W H15B 108.1 . . ?
H16C O16W H16D 108.0 . . ?
H17A O17W H17B 107.9 . . ?
H17A O17X H17B 107.9 . . ?
O18W O19W O20W 140.8 . . ?
O19W O20W O21W 166.7 . . ?
O22W O21W O23W 44.4 . . ?
O22W O21W O20W 117.4 . . ?
O23W O21W O20W 121.9 . . ?
O21W O22W O23W 99.9 . . ?
O22W O23W O21W 35.7 . . ?
O22W O23W O23W 137.8(11) . 2_757 ?
O21W O23W O23W 132.6(2) . 2_757 ?
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 N2 1.930(3) . ?
Cu1 O1S 1.950(2) . ?
Cu1 N1 2.048(2) . ?
Cu1 N3 2.055(3) . ?
Cu1 O1W 2.298(2) . ?
Cu2 N8 1.910(2) . ?
Cu2 O2S 1.934(2) . ?
Cu2 N9 2.042(3) . ?
Cu2 N7 2.045(3) . ?
Cu2 O1W 2.412(2) . ?
Cu3 N5 1.925(2) . ?
Cu3 O5S 1.953(2) . ?
Cu3 N6 2.066(2) . ?
Cu3 N4 2.084(2) . ?
Cu3 O3S 2.353(2) . ?
N1 C4 1.488(4) . ?
N1 C3 1.504(4) . ?
N1 H1 1.0000 . ?
N2 C9 1.334(4) . ?
N2 C5 1.346(4) . ?
N3 C11 1.495(4) . ?
N3 C10 1.496(4) . ?
N3 H3 1.0000 . ?
N4 C16 1.488(4) . ?
N4 C15 1.503(4) . ?
N4 H4 1.0000 . ?
N5 C21 1.333(4) . ?
N5 C17 1.342(4) . ?
N6 C23 1.488(4) . ?
N6 C22 1.491(4) . ?
N6 H6 1.0000 . ?
N7 C28 1.495(4) . ?
N7 C27X 1.498(4) . ?
N7 C27 1.498(4) . ?
N7 H7A 1.0000 . ?
N7 H7B 1.0000 . ?
N8 C29 1.335(4) . ?
N8 C33 1.338(4) . ?
N9 C34 1.493(4) . ?
N9 C35 1.495(4) . ?
N9 H9 1.0000 . ?
C1 C36 1.524(5) 2_556 ?
C1 C2 1.529(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.541(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C35 1.558(4) 2_556 ?
C3 H3A 1.0000 . ?
C4 C5 1.500(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.382(4) . ?
C6 C7 1.382(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.499(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.529(4) . ?
C11 C15 1.549(4) . ?
C11 H11 1.0000 . ?
C12 C13 1.535(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.539(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.492(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.378(4) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.501(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24X 1.540(3) . ?
C23 C24 1.540(3) . ?
C23 C27X 1.544(4) . ?
C23 C27 1.544(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.489(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.490(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.541(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 1.0000 . ?
C24X C25X 1.490(5) . ?
C24X H24C 0.9900 . ?
C24X H24D 0.9900 . ?
C25X C26X 1.490(5) . ?
C25X H25C 0.9900 . ?
C25X H25D 0.9900 . ?
C26X C27X 1.541(4) . ?
C26X H26C 0.9900 . ?
C26X H26D 0.9900 . ?
C27X H27X 1.0000 . ?
C28 C29 1.506(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.383(4) . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.503(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.538(4) . ?
C35 C3 1.558(4) 2_556 ?
C35 H35 1.0000 . ?
C36 C1 1.524(5) 2_556 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
S1S O4S 1.452(2) . ?
S1S O3S 1.453(2) . ?
S1S O1S 1.491(2) . ?
S1S O2S 1.503(2) . ?
S2S O6S 1.446(2) . ?
S2S O8S 1.461(2) . ?
S2S O7S 1.462(2) . ?
S2S O5S 1.516(2) . ?
S3S O10S 1.442(4) . ?
S3S O11S 1.445(4) . ?
S3S O9S 1.451(3) . ?
S3S O12S 1.492(4) . ?
S3X O10X 1.441(4) . ?
S3X O11X 1.445(4) . ?
S3X O9X 1.452(4) . ?
S3X O12X 1.494(5) . ?
O1W H1WA 0.8400 . ?
O1W H1WB 0.8399 . ?
O2W H2WA 0.8398 . ?
O2W H2WB 0.8397 . ?
O3W H3WA 0.8404 . ?
O3W H3WB 0.8403 . ?
O4W H4WA 0.8399 . ?
O4W H4WB 0.8402 . ?
O5W H5WA 0.8398 . ?
O5W H5WB 0.8400 . ?
O6W H6WA 0.8396 . ?
O6W H6WB 0.8399 . ?
O7W H7WA 0.8404 . ?
O7W H7WB 0.8402 . ?
O8W H8WA 0.8401 . ?
O8W H8WB 0.8402 . ?
O9W H9WA 0.8401 . ?
O9W H9WB 0.8400 . ?
O10W H10C 0.8400 . ?
O10W H10D 0.8402 . ?
O11W H11A 0.8400 . ?
O11W H11B 0.8400 . ?
O12W H12C 0.8398 . ?
O12W H12D 0.8400 . ?
O13W H13C 0.8402 . ?
O13W H13D 0.8402 . ?
O13X H13E 0.8399 . ?
O13X H13F 0.8399 . ?
O14W H14C 0.8403 . ?
O14W H14D 0.8405 . ?
O15W H15A 0.8399 . ?
O15W H15B 0.8400 . ?
O16W H16C 0.8403 . ?
O16W H16D 0.8403 . ?
O17W H17A 0.8404 . ?
O17W H17B 0.8410 . ?
O17X H17A 0.8405 . ?
O17X H17B 0.8403 . ?
O18W O19W 1.0098 . ?
O19W O20W 1.4382 . ?
O20W O21W 1.6626 . ?
O21W O22W 0.8655 . ?
O21W O23W 1.4624 . ?
O22W O23W 1.0390 . ?
O23W O23W 1.640(12) 2_757 ?
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
N1 H1 O2W 1.00 1.92 2.921(3) 174.0 .
N3 H3 O5S 1.00 2.09 3.026(3) 155.7 .
N4 H4 O6S 1.00 2.27 2.911(3) 120.8 2_667
N4 H4 O3W 1.00 2.40 3.197(4) 136.3 .
N6 H6 O7S 1.00 1.87 2.836(3) 160.1 2_667
N7 H7B O5S 1.00 2.11 3.033(3) 153.5 .
N7 H7B O5S 1.00 2.11 3.033(3) 153.5 .
N9 H9 O2W 1.00 1.96 2.923(3) 161.4 .
C1 H1A O18W 0.99 2.55 3.498(5) 160.8 2_656
C1 H1A O13X 0.99 2.47 3.225(12) 132.8 2_656
C1 H1B O12W 0.99 2.55 3.465(4) 154.0 2_656
C3 H3A O1S 1.00 2.51 3.135(4) 120.4 .
C4 H4A O9S 0.99 2.47 3.433(7) 163.3 .
C4 H4A O10X 0.99 2.55 3.370(7) 140.7 .
C7 H7 O5W 0.95 2.56 3.404(4) 148.3 2_666
C8 H8 O9S 0.95 2.59 3.520(7) 166.8 2_666
C8 H8 O9X 0.95 2.47 3.382(13) 161.0 2_666
C10 H10B O5W 0.99 2.55 3.328(4) 135.3 .
C11 H11 O3S 1.00 2.50 3.160(4) 123.3 .
C15 H15 O7S 1.00 2.49 3.364(4) 145.3 .
C16 H16B O11W 0.99 2.33 3.186(5) 143.8 .
C23 H23 O6S 1.00 2.62 3.409(4) 136.1 .
C26 H26B O13W 0.99 2.49 3.382(10) 149.9 1_455
C28 H28A O8S 0.99 2.42 3.345(4) 154.9 .
C28 H28B O3W 0.99 2.62 3.347(4) 129.9 2_667
C31 H31 O9X 0.95 2.56 3.359(11) 141.3 2_566
C32 H32 O17W 0.95 2.53 3.320(5) 140.2 2_556
C32 H32 O17X 0.95 2.45 3.339(5) 155.6 2_556
C34 H34B O10S 0.99 2.59 3.357(6) 134.6 .
C34 H34B O12S 0.99 2.43 3.397(5) 167.0 .
C34 H34B O10X 0.99 2.40 3.231(7) 141.2 .
C34 H34B O12X 0.99 2.53 3.465(9) 156.9 .
O1W H1WA O10S 0.84 1.93 2.737(5) 159.8 .
O1W H1WA O10X 0.84 1.77 2.605(6) 171.2 .
O1W H1WB O5W 0.84 1.82 2.644(3) 167.3 .
O2W H2WA O2S 0.84 2.24 3.033(3) 156.3 2_556
O2W H2WB O12S 0.84 1.87 2.688(4) 165.3 .
O2W H2WB O10X 0.84 2.02 2.617(7) 127.8 .
O3W H3WA O4W 0.84 2.02 2.841(4) 163.6 .
O3W H3WB O6S 0.84 2.45 2.989(4) 122.8 2_667
O4W H4WA O8W 0.84 2.08 2.813(4) 144.9 1_656
O4W H4WB O15W 0.84 1.91 2.745(4) 169.5 2_657
O5W H5WA O8S 0.84 1.92 2.752(4) 172.7 .
O5W H5WB O6W 0.84 1.87 2.690(4) 166.6 .
O6W H6WA O10S 0.84 2.33 2.991(6) 136.2 .
O6W H6WA O11X 0.84 1.60 2.436(8) 178.8 .
O6W H6WB O11S 0.84 1.98 2.792(6) 162.6 2_566
O6W H6WB O11X 0.84 2.09 2.863(8) 152.0 2_566
O7W H7WA O20W 0.84 1.85 2.47(6) 129.7 2_656
O7W H7WA O21W 0.84 2.03 2.87(5) 179.0 2_656
O7W H7WA O22W 0.84 2.28 3.07(5) 156.9 2_656
O7W H7WB O4S 0.84 2.14 2.944(4) 160.9 2_556
O8W H8WA O9S 0.84 2.00 2.790(5) 155.3 .
O8W H8WA O9X 0.84 1.79 2.618(9) 166.3 .
O8W H8WB O9W 0.84 1.88 2.720(4) 176.7 .
O9W H9WA O18W 0.84 2.00 2.74(4) 146.6 2_656
O9W H9WA O19W 0.84 2.31 2.83(3) 120.8 2_656
O9W H9WB O7S 0.84 1.92 2.752(4) 172.7 2_666
O10W H10C O4S 0.84 2.03 2.793(3) 151.0 .
O10W H10D O11W 0.84 2.00 2.837(5) 173.4 .
O11W H11A O12W 0.84 1.93 2.742(5) 161.6 .
O11W H11B O13X 0.84 2.18 2.868(11) 138.9 .
O12W H12C O4S 0.84 2.34 3.112(4) 152.2 .
O12W H12C O12S 0.84 2.57 3.136(5) 125.7 2_556
O12W H12D O17W 0.84 1.71 2.539(8) 167.4 .
O12W H12D O17X 0.84 2.21 2.994(7) 155.9 .
O13W H13C O14W 0.84 2.14 2.959(6) 166.2 .
O13W H13D O11W 0.84 1.87 2.706(5) 174.8 .
o13x h13e o20w 0.84 1.91 2.72(2) 162.8 .
O13X H13F O16W 0.84 2.15 2.858(12) 141.8 .
O14W H14C O10W 0.84 2.05 2.845(5) 156.8 2_657
O14W H14D O4W 0.84 2.02 2.807(5) 155.4 .
O15W H15A O16W 0.84 2.02 2.796(5) 152.4 .
O15W H15B O11S 0.84 2.06 2.770(5) 141.4 2_556
O15W H15B O12S 0.84 2.66 3.430(5) 153.5 2_556
O15W H15B O12X 0.84 1.96 2.729(8) 151.8 2_556
O16W H16C O13X 0.84 2.29 2.858(12) 125.6 .
O16W H16C O18W 0.84 1.79 2.592(6) 158.5 .
O16W H16D O8S 0.84 2.03 2.841(4) 162.9 1_545
O17W H17A O6W 0.84 2.46 3.132(7) 137.4 1_545
O17W H17B O16W 0.84 2.12 2.956(5) 171.8 .
O17X H17A O6W 0.84 2.46 3.095(6) 132.9 1_545
O17X H17B O16W 0.84 2.12 2.765(5) 133.3 .
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
C36 C1 C2 C3 -32.7(3) 2_556 . . . ?
C4 N1 C3 C2 48.5(3) . . . . ?
Cu1 N1 C3 C2 -76.9(3) . . . . ?
C4 N1 C3 C35 -71.3(3) . . . 2_556 ?
Cu1 N1 C3 C35 163.21(18) . . . 2_556 ?
C1 C2 C3 N1 -106.5(3) . . . . ?
C1 C2 C3 C35 16.8(3) . . . 2_556 ?
C3 N1 C4 C5 -99.8(3) . . . . ?
Cu1 N1 C4 C5 28.4(3) . . . . ?
C9 N2 C5 C6 1.0(4) . . . . ?
Cu1 N2 C5 C6 -167.3(2) . . . . ?
C9 N2 C5 C4 -177.3(3) . . . . ?
Cu1 N2 C5 C4 14.4(3) . . . . ?
N1 C4 C5 N2 -28.5(3) . . . . ?
N1 C4 C5 C6 153.3(3) . . . . ?
N2 C5 C6 C7 -0.2(4) . . . . ?
C4 C5 C6 C7 177.9(3) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C5 N2 C9 C8 -0.7(4) . . . . ?
Cu1 N2 C9 C8 167.4(2) . . . . ?
C5 N2 C9 C10 178.4(3) . . . . ?
Cu1 N2 C9 C10 -13.5(3) . . . . ?
C7 C8 C9 N2 -0.3(4) . . . . ?
C7 C8 C9 C10 -179.3(3) . . . . ?
C11 N3 C10 C9 101.6(3) . . . . ?
Cu1 N3 C10 C9 -22.1(3) . . . . ?
N2 C9 C10 N3 23.5(3) . . . . ?
C8 C9 C10 N3 -157.4(3) . . . . ?
C10 N3 C11 C12 -60.4(3) . . . . ?
Cu1 N3 C11 C12 62.8(3) . . . . ?
C10 N3 C11 C15 61.4(3) . . . . ?
Cu1 N3 C11 C15 -175.37(18) . . . . ?
N3 C11 C12 C13 153.7(2) . . . . ?
C15 C11 C12 C13 28.1(3) . . . . ?
C11 C12 C13 C14 -39.8(3) . . . . ?
C12 C13 C14 C15 36.8(3) . . . . ?
C16 N4 C15 C14 -44.7(3) . . . . ?
Cu3 N4 C15 C14 -175.83(19) . . . . ?
C16 N4 C15 C11 73.9(3) . . . . ?
Cu3 N4 C15 C11 -57.2(3) . . . . ?
C13 C14 C15 N4 101.9(3) . . . . ?
C13 C14 C15 C11 -19.5(3) . . . . ?
N3 C11 C15 N4 104.8(3) . . . . ?
C12 C11 C15 N4 -129.9(2) . . . . ?
N3 C11 C15 C14 -130.7(2) . . . . ?
C12 C11 C15 C14 -5.4(3) . . . . ?
C15 N4 C16 C17 -165.6(2) . . . . ?
Cu3 N4 C16 C17 -28.5(3) . . . . ?
C21 N5 C17 C18 -1.2(5) . . . . ?
Cu3 N5 C17 C18 166.1(3) . . . . ?
C21 N5 C17 C16 177.5(3) . . . . ?
Cu3 N5 C17 C16 -15.2(4) . . . . ?
N4 C16 C17 N5 29.2(4) . . . . ?
N4 C16 C17 C18 -152.2(3) . . . . ?
N5 C17 C18 C19 0.7(5) . . . . ?
C16 C17 C18 C19 -177.8(3) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C17 N5 C21 C20 0.3(5) . . . . ?
Cu3 N5 C21 C20 -167.0(3) . . . . ?
C17 N5 C21 C22 -178.6(3) . . . . ?
Cu3 N5 C21 C22 14.2(4) . . . . ?
C19 C20 C21 N5 1.1(5) . . . . ?
C19 C20 C21 C22 179.7(3) . . . . ?
C23 N6 C22 C21 170.9(2) . . . . ?
Cu3 N6 C22 C21 29.6(3) . . . . ?
N5 C21 C22 N6 -29.1(4) . . . . ?
C20 C21 C22 N6 152.1(3) . . . . ?
C22 N6 C23 C24X 50.6(4) . . . . ?
Cu3 N6 C23 C24X -174.5(2) . . . . ?
C22 N6 C23 C24 50.6(4) . . . . ?
Cu3 N6 C23 C24 -174.5(2) . . . . ?
C22 N6 C23 C27X -70.7(3) . . . . ?
Cu3 N6 C23 C27X 64.3(3) . . . . ?
C22 N6 C23 C27 -70.7(3) . . . . ?
Cu3 N6 C23 C27 64.3(3) . . . . ?
N6 C23 C24 C25 -159.6(4) . . . . ?
C27 C23 C24 C25 -34.2(4) . . . . ?
C23 C24 C25 C26 37.9(6) . . . . ?
C24 C25 C26 C27 -28.1(8) . . . . ?
C28 N7 C27 C26 50.3(5) . . . . ?
Cu2 N7 C27 C26 -75.1(5) . . . . ?
C28 N7 C27 C23 -65.6(3) . . . . ?
Cu2 N7 C27 C23 169.03(18) . . . . ?
C25 C26 C27 N7 -115.1(6) . . . . ?
C25 C26 C27 C23 6.8(8) . . . . ?
N6 C23 C27 N7 -96.3(3) . . . . ?
C24 C23 C27 N7 137.0(3) . . . . ?
N6 C23 C27 C26 143.1(5) . . . . ?
C24 C23 C27 C26 16.4(5) . . . . ?
N6 C23 C24X C25X -112.2(5) . . . . ?
C27X C23 C24X C25X 13.2(5) . . . . ?
C23 C24X C25X C26X -28.8(10) . . . . ?
C24X C25X C26X C27X 31.4(13) . . . . ?
C28 N7 C27X C26X 61.9(8) . . . . ?
Cu2 N7 C27X C26X -63.5(7) . . . . ?
C28 N7 C27X C23 -65.6(3) . . . . ?
Cu2 N7 C27X C23 169.03(18) . . . . ?
C25X C26X C27X N7 -151.4(8) . . . . ?
C25X C26X C27X C23 -21.7(12) . . . . ?
N6 C23 C27X N7 -96.3(3) . . . . ?
C24X C23 C27X N7 137.0(3) . . . . ?
N6 C23 C27X C26X 132.2(8) . . . . ?
C24X C23 C27X C26X 5.5(8) . . . . ?
C27X N7 C28 C29 -113.5(3) . . . . ?
C27 N7 C28 C29 -113.5(3) . . . . ?
Cu2 N7 C28 C29 13.0(3) . . . . ?
C33 N8 C29 C30 -0.2(4) . . . . ?
Cu2 N8 C29 C30 178.5(2) . . . . ?
C33 N8 C29 C28 -179.2(3) . . . . ?
Cu2 N8 C29 C28 -0.5(3) . . . . ?
N7 C28 C29 N8 -8.7(4) . . . . ?
N7 C28 C29 C30 172.3(3) . . . . ?
N8 C29 C30 C31 0.1(5) . . . . ?
C28 C29 C30 C31 179.1(3) . . . . ?
C29 C30 C31 C32 0.2(5) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C29 N8 C33 C32 -0.1(4) . . . . ?
Cu2 N8 C33 C32 -178.8(2) . . . . ?
C29 N8 C33 C34 176.4(3) . . . . ?
Cu2 N8 C33 C34 -2.3(3) . . . . ?
C31 C32 C33 N8 0.5(5) . . . . ?
C31 C32 C33 C34 -175.7(3) . . . . ?
C35 N9 C34 C33 105.3(3) . . . . ?
Cu2 N9 C34 C33 -22.8(3) . . . . ?
N8 C33 C34 N9 17.2(4) . . . . ?
C32 C33 C34 N9 -166.5(3) . . . . ?
C34 N9 C35 C36 -51.3(3) . . . . ?
Cu2 N9 C35 C36 74.4(3) . . . . ?
C34 N9 C35 C3 69.8(3) . . . 2_556 ?
Cu2 N9 C35 C3 -164.52(18) . . . 2_556 ?
N9 C35 C36 C1 149.6(3) . . . 2_556 ?
C3 C35 C36 C1 25.2(3) 2_556 . . 2_556 ?
O4S S1S O1S Cu1 -164.52(15) . . . . ?
O3S S1S O1S Cu1 -39.8(2) . . . . ?
O2S S1S O1S Cu1 79.66(18) . . . . ?
O4S S1S O2S Cu2 159.99(16) . . . . ?
O3S S1S O2S Cu2 35.9(2) . . . . ?
O1S S1S O2S Cu2 -83.71(18) . . . . ?
O4S S1S O3S Cu3 13.3(4) . . . . ?
O1S S1S O3S Cu3 -108.2(3) . . . . ?
O2S S1S O3S Cu3 133.8(3) . . . . ?
O6S S2S O5S Cu3 -45.3(2) . . . . ?
O8S S2S O5S Cu3 -165.49(16) . . . . ?
O7S S2S O5S Cu3 75.98(16) . . . . ?
O18W O19W O20W O21W 42.2 . . . . ?
O19W O20W O21W O22W 162.6 . . . . ?
O19W O20W O21W O23W -146.1 . . . . ?
O20W O21W O22W O23W 108.8 . . . . ?
O21W O22W O23W O23W -101.1(12) . . . 2_757 ?
O20W O21W O23W O22W -97.9 . . . . ?
O22W O21W O23W O23W 116.4(18) . . . 2_757 ?
O20W O21W O23W O23W 18.4(18) . . . 2_757 ?
