#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008482.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_7008482
loop_
_publ_author_name
'Bishop, Michael M.'
'Lindoy, Leonard F.'
'Parkin, Andrew'
'Turner, Peter'
_publ_section_title
;
 Towards a system for the systematic structural study of intermolecular
 interactions in crystals of transition metal complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2563
_journal_page_last               2571
_journal_paper_doi               10.1039/b503381k
_journal_year                    2005
_chemical_formula_moiety         'Cu (C17H15N4O2)2 .2dmso'
_chemical_formula_sum            'C38 H42 Cu N8 O6 S2'
_chemical_formula_weight         834.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.955(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8052(9)
_cell_length_b                   16.1700(10)
_cell_length_c                   16.6035(10)
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.5
_cell_volume                     3935.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length
of fibre supported on a thin piece of copper wire
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25450
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 1996)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.5136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                6124
_reflns_number_total             9455
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b503381k.txt
_cod_data_source_block           3d
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008482
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25336(2) 0.124218(19) 0.221630(19) 0.01772(9) Uani 1 1 d . . .
O1 O 0.03383(12) 0.19589(11) 0.10472(11) 0.0247(4) Uani 1 1 d . . .
O2 O 0.30169(12) -0.00567(12) 0.44584(11) 0.0269(4) Uani 1 1 d . . .
O3 O 0.46970(12) 0.04415(12) 0.33621(11) 0.0254(4) Uani 1 1 d . . .
O4 O 0.20508(12) 0.24559(12) -0.00717(11) 0.0277(4) Uani 1 1 d . . .
N1 N 0.12617(13) 0.12008(13) 0.22509(13) 0.0186(4) Uani 1 1 d . . .
N2 N 0.01558(14) 0.07546(13) 0.27007(14) 0.0236(5) Uani 1 1 d . . .
H2N H -0.0107 0.0445 0.2977 0.028 Uiso 1 1 calc R . .
N3 N 0.16011(14) 0.03662(13) 0.35635(13) 0.0203(5) Uani 1 1 d . . .
N4 N 0.29397(15) 0.06472(14) 0.32777(13) 0.0249(5) Uani 1 1 d . . .
H4N H 0.3532 0.0562 0.3504 0.030 Uiso 1 1 calc R . .
N5 N 0.37801(13) 0.11693(13) 0.21274(13) 0.0184(5) Uani 1 1 d . . .
N6 N 0.48499(14) 0.13975(13) 0.15521(13) 0.0208(5) Uani 1 1 d . . .
H6N H 0.5091 0.1580 0.1187 0.025 Uiso 1 1 calc R . .
N7 N 0.34460(14) 0.19625(13) 0.07926(13) 0.0199(5) Uani 1 1 d . . .
N8 N 0.21551(15) 0.19140(14) 0.11982(14) 0.0237(5) Uani 1 1 d . . .
H8N H 0.1612 0.2140 0.1059 0.028 Uiso 1 1 calc R . .
C1 C 0.04530(17) 0.15403(15) 0.16923(17) 0.0200(6) Uani 1 1 d . . .
C2 C -0.03237(17) 0.13295(16) 0.20102(16) 0.0210(5) Uani 1 1 d . . .
C3 C 0.10491(17) 0.07577(15) 0.28615(16) 0.0196(5) Uani 1 1 d . . .
C4 C 0.24948(18) 0.03437(16) 0.37288(16) 0.0215(6) Uani 1 1 d . . .
C5 C 0.2581(2) -0.04238(19) 0.49910(17) 0.0315(7) Uani 1 1 d . . .
H5A H 0.2277 0.0008 0.5199 0.047 Uiso 1 1 calc R . .
H5B H 0.3040 -0.0700 0.5489 0.047 Uiso 1 1 calc R . .
H5C H 0.2129 -0.0829 0.4649 0.047 Uiso 1 1 calc R . .
C6 C -0.05559(17) 0.21277(16) 0.23854(17) 0.0212(6) Uani 1 1 d . . .
C7 C -0.01363(18) 0.23159(18) 0.32575(18) 0.0282(6) Uani 1 1 d . . .
H7 H 0.0285 0.1935 0.3634 0.034 Uiso 1 1 calc R . .
C8 C -0.0318(2) 0.3049(2) 0.3594(2) 0.0361(7) Uani 1 1 d . . .
H8 H -0.0019 0.3168 0.4194 0.043 Uiso 1 1 calc R . .
C9 C -0.0932(2) 0.36034(19) 0.3059(2) 0.0413(8) Uani 1 1 d . . .
H9 H -0.1066 0.4103 0.3288 0.050 Uiso 1 1 calc R . .
C10 C -0.1351(2) 0.34273(19) 0.2184(2) 0.0384(8) Uani 1 1 d . . .
H10 H -0.1775 0.3810 0.1813 0.046 Uiso 1 1 calc R . .
C11 C -0.1164(2) 0.27027(17) 0.18430(19) 0.0295(6) Uani 1 1 d . . .
H11 H -0.1448 0.2595 0.1238 0.035 Uiso 1 1 calc R . .
C12 C -0.11239(18) 0.09068(16) 0.12989(18) 0.0245(6) Uani 1 1 d . . .
C13 C -0.20145(19) 0.09800(19) 0.12512(19) 0.0332(7) Uani 1 1 d . . .
H13 H -0.2144 0.1320 0.1657 0.040 Uiso 1 1 calc R . .
C14 C -0.2718(2) 0.0564(2) 0.0620(2) 0.0479(9) Uani 1 1 d . . .
H14 H -0.3325 0.0619 0.0599 0.057 Uiso 1 1 calc R . .
C15 C -0.2546(2) 0.0077(2) 0.0027(3) 0.0567(10) Uani 1 1 d . . .
H15 H -0.3031 -0.0201 -0.0411 0.068 Uiso 1 1 calc R . .
C16 C -0.1664(3) -0.0008(3) 0.0069(3) 0.0700(13) Uani 1 1 d . . .
H16 H -0.1539 -0.0350 -0.0339 0.084 Uiso 1 1 calc R . .
C17 C -0.0958(2) 0.0402(2) 0.0703(2) 0.0505(10) Uani 1 1 d . . .
H17 H -0.0351 0.0335 0.0729 0.061 Uiso 1 1 calc R . .
C18 C 0.45727(17) 0.08043(16) 0.26811(16) 0.0194(5) Uani 1 1 d . . .
C19 C 0.53391(17) 0.09140(16) 0.23237(16) 0.0198(5) Uani 1 1 d . . .
C20 C 0.39823(17) 0.15296(15) 0.14680(16) 0.0181(5) Uani 1 1 d . . .
C21 C 0.25691(17) 0.20888(15) 0.06834(16) 0.0203(6) Uani 1 1 d . . .
C22 C 0.2438(2) 0.2555(2) -0.07206(19) 0.0399(8) Uani 1 1 d . . .
H22A H 0.2945 0.2950 -0.0515 0.060 Uiso 1 1 calc R . .
H22B H 0.1971 0.2763 -0.1257 0.060 Uiso 1 1 calc R . .
H22C H 0.2664 0.2021 -0.0834 0.060 Uiso 1 1 calc R . .
C23 C 0.55984(17) 0.00509(16) 0.21091(17) 0.0213(6) Uani 1 1 d . . .
C24 C 0.5333(2) -0.02298(18) 0.12656(19) 0.0310(7) Uani 1 1 d . . .
H24 H 0.5007 0.0127 0.0798 0.037 Uiso 1 1 calc R . .
C25 C 0.5540(2) -0.1031(2) 0.1094(2) 0.0406(8) Uani 1 1 d . . .
H25 H 0.5347 -0.1218 0.0511 0.049 Uiso 1 1 calc R . .
C26 C 0.6019(2) -0.15528(18) 0.1759(2) 0.0355(7) Uani 1 1 d . . .
H26 H 0.6166 -0.2097 0.1640 0.043 Uiso 1 1 calc R . .
C27 C 0.6286(2) -0.12768(18) 0.2609(2) 0.0366(7) Uani 1 1 d . . .
H27 H 0.6615 -0.1635 0.3075 0.044 Uiso 1 1 calc R . .
C28 C 0.6074(2) -0.04828(18) 0.27821(19) 0.0309(7) Uani 1 1 d . . .
H28 H 0.6255 -0.0301 0.3367 0.037 Uiso 1 1 calc R . .
C29 C 0.61332(17) 0.14208(15) 0.29533(16) 0.0191(5) Uani 1 1 d . . .
C30 C 0.70248(17) 0.13081(16) 0.30111(16) 0.0221(6) Uani 1 1 d . . .
H30 H 0.7158 0.0889 0.2675 0.026 Uiso 1 1 calc R . .
C31 C 0.77235(19) 0.18026(17) 0.35559(18) 0.0276(6) Uani 1 1 d . . .
H31 H 0.8331 0.1721 0.3591 0.033 Uiso 1 1 calc R . .
C32 C 0.7535(2) 0.24133(18) 0.40472(18) 0.0299(7) Uani 1 1 d . . .
H32 H 0.8013 0.2752 0.4419 0.036 Uiso 1 1 calc R . .
C33 C 0.6651(2) 0.25323(18) 0.39985(18) 0.0305(7) Uani 1 1 d . . .
H33 H 0.6520 0.2952 0.4335 0.037 Uiso 1 1 calc R . .
C34 C 0.59544(18) 0.20352(17) 0.34545(17) 0.0243(6) Uani 1 1 d . . .
H34 H 0.5348 0.2116 0.3424 0.029 Uiso 1 1 calc R . .
S1 S 0.60446(5) 0.31312(5) 0.08136(5) 0.03096(18) Uani 1 1 d . . .
O5 O 0.58237(14) 0.22213(12) 0.07200(13) 0.0335(5) Uani 1 1 d . . .
C35 C 0.4990(2) 0.3659(2) 0.0299(2) 0.0468(9) Uani 1 1 d . . .
H35A H 0.4787 0.3591 -0.0332 0.070 Uiso 1 1 calc R . .
H35B H 0.5073 0.4249 0.0445 0.070 Uiso 1 1 calc R . .
H35C H 0.4531 0.3429 0.0500 0.070 Uiso 1 1 calc R . .
C36 C 0.6203(2) 0.3409(2) 0.19041(19) 0.0397(8) Uani 1 1 d . . .
H36A H 0.5655 0.3265 0.2016 0.060 Uiso 1 1 calc R . .
H36B H 0.6314 0.4005 0.1984 0.060 Uiso 1 1 calc R . .
H36C H 0.6728 0.3108 0.2310 0.060 Uiso 1 1 calc R . .
S2 S -0.11066(5) -0.06686(5) 0.37305(5) 0.03405(19) Uani 1 1 d . . .
O6 O -0.09069(14) 0.02196(12) 0.36052(13) 0.0324(5) Uani 1 1 d . . .
C37 C -0.1242(2) -0.1184(2) 0.2744(2) 0.0434(8) Uani 1 1 d . . .
H37A H -0.1768 -0.0952 0.2271 0.065 Uiso 1 1 calc R . .
H37B H -0.1341 -0.1775 0.2804 0.065 Uiso 1 1 calc R . .
H37C H -0.0691 -0.1108 0.2615 0.065 Uiso 1 1 calc R . .
C38 C -0.0027(3) -0.1100(2) 0.4390(2) 0.0601(11) Uani 1 1 d . . .
H38A H 0.0430 -0.0952 0.4145 0.090 Uiso 1 1 calc R . .
H38B H -0.0079 -0.1703 0.4404 0.090 Uiso 1 1 calc R . .
H38C H 0.0161 -0.0880 0.4981 0.090 Uiso 1 1 calc R . .
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'
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'
Cu Cu 0.3201 1.2651 '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
N4 Cu1 N8 175.74(10) . . ?
N4 Cu1 N5 92.15(8) . . ?
N8 Cu1 N5 87.71(8) . . ?
N4 Cu1 N1 87.24(9) . . ?
N8 Cu1 N1 93.32(9) . . ?
N5 Cu1 N1 174.28(8) . . ?
C4 O2 C5 118.6(2) . . ?
C21 O4 C22 117.7(2) . . ?
C3 N1 C1 106.3(2) . . ?
C3 N1 Cu1 123.50(17) . . ?
C1 N1 Cu1 130.10(16) . . ?
C3 N2 C2 110.9(2) . . ?
C3 N2 H2N 124.6 . . ?
C2 N2 H2N 124.6 . . ?
C3 N3 C4 119.4(2) . . ?
C4 N4 Cu1 131.20(19) . . ?
C4 N4 H4N 114.4 . . ?
Cu1 N4 H4N 114.4 . . ?
C18 N5 C20 106.7(2) . . ?
C18 N5 Cu1 129.78(16) . . ?
C20 N5 Cu1 123.47(16) . . ?
C20 N6 C19 111.3(2) . . ?
C20 N6 H6N 124.3 . . ?
C19 N6 H6N 124.3 . . ?
C20 N7 C21 119.7(2) . . ?
C21 N8 Cu1 130.13(19) . . ?
C21 N8 H8N 114.9 . . ?
Cu1 N8 H8N 114.9 . . ?
O1 C1 N1 127.3(2) . . ?
O1 C1 C2 123.0(2) . . ?
N1 C1 C2 109.7(2) . . ?
N2 C2 C12 111.1(2) . . ?
N2 C2 C6 110.6(2) . . ?
C12 C2 C6 115.7(2) . . ?
N2 C2 C1 99.47(19) . . ?
C12 C2 C1 111.6(2) . . ?
C6 C2 C1 107.1(2) . . ?
N3 C3 N2 118.2(2) . . ?
N3 C3 N1 129.2(2) . . ?
N2 C3 N1 112.6(2) . . ?
N4 C4 N3 129.0(2) . . ?
N4 C4 O2 114.7(2) . . ?
N3 C4 O2 116.3(2) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 118.3(3) . . ?
C7 C6 C2 121.1(2) . . ?
C11 C6 C2 120.6(2) . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C17 C12 C13 118.1(3) . . ?
C17 C12 C2 119.5(2) . . ?
C13 C12 C2 122.3(2) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.9(3) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O3 C18 N5 127.9(2) . . ?
O3 C18 C19 122.2(2) . . ?
N5 C18 C19 110.0(2) . . ?
N6 C19 C23 112.7(2) . . ?
N6 C19 C29 110.1(2) . . ?
C23 C19 C29 115.0(2) . . ?
N6 C19 C18 99.51(19) . . ?
C23 C19 C18 107.5(2) . . ?
C29 C19 C18 111.0(2) . . ?
N7 C20 N6 118.5(2) . . ?
N7 C20 N5 129.1(2) . . ?
N6 C20 N5 112.4(2) . . ?
N8 C21 N7 129.2(2) . . ?
N8 C21 O4 115.5(2) . . ?
N7 C21 O4 115.4(2) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 C19 121.9(2) . . ?
C28 C23 C19 119.3(2) . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 C34 118.7(2) . . ?
C30 C29 C19 121.8(2) . . ?
C34 C29 C19 119.4(2) . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C29 120.9(3) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
O5 S1 C35 106.24(15) . . ?
O5 S1 C36 106.77(13) . . ?
C35 S1 C36 96.74(15) . . ?
S1 C35 H35A 109.5 . . ?
S1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S1 C36 H36A 109.5 . . ?
S1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 S2 C37 106.25(14) . . ?
O6 S2 C38 104.80(15) . . ?
C37 S2 C38 98.02(16) . . ?
S2 C37 H37A 109.5 . . ?
S2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C38 H38A 109.5 . . ?
S2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.897(2) . ?
Cu1 N8 1.908(2) . ?
Cu1 N5 2.033(2) . ?
Cu1 N1 2.034(2) . ?
O1 C1 1.222(3) . ?
O2 C4 1.349(3) . ?
O2 C5 1.436(3) . ?
O3 C18 1.223(3) . ?
O4 C21 1.352(3) . ?
O4 C22 1.434(3) . ?
N1 C3 1.382(3) . ?
N1 C1 1.382(3) . ?
N2 C3 1.335(3) . ?
N2 C2 1.450(3) . ?
N2 H2N 0.8800 . ?
N3 C3 1.327(3) . ?
N3 C4 1.335(3) . ?
N4 C4 1.300(3) . ?
N4 H4N 0.8800 . ?
N5 C18 1.379(3) . ?
N5 C20 1.379(3) . ?
N6 C20 1.343(3) . ?
N6 C19 1.452(3) . ?
N6 H6N 0.8800 . ?
N7 C20 1.325(3) . ?
N7 C21 1.344(3) . ?
N8 C21 1.287(3) . ?
N8 H8N 0.8800 . ?
C1 C2 1.545(3) . ?
C2 C12 1.531(4) . ?
C2 C6 1.536(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.382(4) . ?
C6 C11 1.397(4) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.381(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.545(3) . ?
C19 C23 1.533(4) . ?
C19 C29 1.536(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.380(4) . ?
C23 C28 1.389(4) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 C34 1.391(4) . ?
C30 C31 1.389(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
S1 O5 1.507(2) . ?
S1 C35 1.781(3) . ?
S1 C36 1.790(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S2 O6 1.502(2) . ?
S2 C37 1.777(3) . ?
S2 C38 1.789(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
N8 H8N O1 0.88 2.03 2.788(3) 144.0 .
N4 H4N O3 0.88 1.95 2.748(3) 150.0 .
N2 H2N O6 0.88 1.95 2.777(3) 155.6 .
N6 H6N O5 0.88 1.92 2.764(3) 160.4 .
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
N4 Cu1 N1 C3 -6.5(2) . . . . ?
N8 Cu1 N1 C3 177.8(2) . . . . ?
N5 Cu1 N1 C3 77.5(9) . . . . ?
N4 Cu1 N1 C1 177.2(2) . . . . ?
N8 Cu1 N1 C1 1.5(2) . . . . ?
N5 Cu1 N1 C1 -98.8(8) . . . . ?
N8 Cu1 N4 C4 100.9(12) . . . . ?
N5 Cu1 N4 C4 -171.0(3) . . . . ?
N1 Cu1 N4 C4 3.3(3) . . . . ?
N4 Cu1 N5 C18 -0.1(2) . . . . ?
N8 Cu1 N5 C18 175.7(2) . . . . ?
N1 Cu1 N5 C18 -83.8(8) . . . . ?
N4 Cu1 N5 C20 -177.6(2) . . . . ?
N8 Cu1 N5 C20 -1.9(2) . . . . ?
N1 Cu1 N5 C20 98.6(8) . . . . ?
N4 Cu1 N8 C21 96.1(12) . . . . ?
N5 Cu1 N8 C21 7.9(2) . . . . ?
N1 Cu1 N8 C21 -166.4(2) . . . . ?
C3 N1 C1 O1 -177.9(3) . . . . ?
Cu1 N1 C1 O1 -1.1(4) . . . . ?
C3 N1 C1 C2 3.3(3) . . . . ?
Cu1 N1 C1 C2 -179.93(16) . . . . ?
C3 N2 C2 C12 127.8(2) . . . . ?
C3 N2 C2 C6 -102.3(2) . . . . ?
C3 N2 C2 C1 10.1(3) . . . . ?
O1 C1 C2 N2 173.1(2) . . . . ?
N1 C1 C2 N2 -8.0(3) . . . . ?
O1 C1 C2 C12 55.8(3) . . . . ?
N1 C1 C2 C12 -125.3(2) . . . . ?
O1 C1 C2 C6 -71.8(3) . . . . ?
N1 C1 C2 C6 107.0(2) . . . . ?
C4 N3 C3 N2 178.5(2) . . . . ?
C4 N3 C3 N1 -2.9(4) . . . . ?
C2 N2 C3 N3 169.5(2) . . . . ?
C2 N2 C3 N1 -9.4(3) . . . . ?
C1 N1 C3 N3 -175.2(2) . . . . ?
Cu1 N1 C3 N3 7.8(4) . . . . ?
C1 N1 C3 N2 3.5(3) . . . . ?
Cu1 N1 C3 N2 -173.53(16) . . . . ?
Cu1 N4 C4 N3 0.2(4) . . . . ?
Cu1 N4 C4 O2 179.27(17) . . . . ?
C3 N3 C4 N4 -1.6(4) . . . . ?
C3 N3 C4 O2 179.3(2) . . . . ?
C5 O2 C4 N4 -179.0(2) . . . . ?
C5 O2 C4 N3 0.2(3) . . . . ?
N2 C2 C6 C7 15.6(3) . . . . ?
C12 C2 C6 C7 143.0(2) . . . . ?
C1 C2 C6 C7 -91.8(3) . . . . ?
N2 C2 C6 C11 -167.7(2) . . . . ?
C12 C2 C6 C11 -40.3(3) . . . . ?
C1 C2 C6 C11 84.8(3) . . . . ?
C11 C6 C7 C8 0.9(4) . . . . ?
C2 C6 C7 C8 177.6(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C6 1.3(5) . . . . ?
C7 C6 C11 C10 -1.7(4) . . . . ?
C2 C6 C11 C10 -178.5(3) . . . . ?
N2 C2 C12 C17 -77.7(3) . . . . ?
C6 C2 C12 C17 155.1(3) . . . . ?
C1 C2 C12 C17 32.3(4) . . . . ?
N2 C2 C12 C13 99.3(3) . . . . ?
C6 C2 C12 C13 -27.9(4) . . . . ?
C1 C2 C12 C13 -150.7(3) . . . . ?
C17 C12 C13 C14 -0.5(5) . . . . ?
C2 C12 C13 C14 -177.5(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C13 C12 C17 C16 1.0(5) . . . . ?
C2 C12 C17 C16 178.0(3) . . . . ?
C15 C16 C17 C12 -0.5(7) . . . . ?
C20 N5 C18 O3 177.5(3) . . . . ?
Cu1 N5 C18 O3 -0.4(4) . . . . ?
C20 N5 C18 C19 -2.3(3) . . . . ?
Cu1 N5 C18 C19 179.81(16) . . . . ?
C20 N6 C19 C23 112.7(2) . . . . ?
C20 N6 C19 C29 -117.5(2) . . . . ?
C20 N6 C19 C18 -0.9(3) . . . . ?
O3 C18 C19 N6 -177.8(2) . . . . ?
N5 C18 C19 N6 2.0(3) . . . . ?
O3 C18 C19 C23 64.6(3) . . . . ?
N5 C18 C19 C23 -115.6(2) . . . . ?
O3 C18 C19 C29 -61.9(3) . . . . ?
N5 C18 C19 C29 117.9(2) . . . . ?
C21 N7 C20 N6 178.6(2) . . . . ?
C21 N7 C20 N5 -0.8(4) . . . . ?
C19 N6 C20 N7 -179.9(2) . . . . ?
C19 N6 C20 N5 -0.5(3) . . . . ?
C18 N5 C20 N7 -178.8(3) . . . . ?
Cu1 N5 C20 N7 -0.8(4) . . . . ?
C18 N5 C20 N6 1.8(3) . . . . ?
Cu1 N5 C20 N6 179.82(16) . . . . ?
Cu1 N8 C21 N7 -12.4(4) . . . . ?
Cu1 N8 C21 O4 168.03(18) . . . . ?
C20 N7 C21 N8 7.5(4) . . . . ?
C20 N7 C21 O4 -172.9(2) . . . . ?
C22 O4 C21 N8 -171.2(3) . . . . ?
C22 O4 C21 N7 9.2(3) . . . . ?
N6 C19 C23 C24 -3.7(3) . . . . ?
C29 C19 C23 C24 -130.9(3) . . . . ?
C18 C19 C23 C24 104.9(3) . . . . ?
N6 C19 C23 C28 179.7(2) . . . . ?
C29 C19 C23 C28 52.5(3) . . . . ?
C18 C19 C23 C28 -71.7(3) . . . . ?
C28 C23 C24 C25 -0.1(4) . . . . ?
C19 C23 C24 C25 -176.7(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C23 -0.5(4) . . . . ?
C24 C23 C28 C27 0.7(4) . . . . ?
C19 C23 C28 C27 177.4(3) . . . . ?
N6 C19 C29 C30 -100.3(3) . . . . ?
C23 C19 C29 C30 28.2(3) . . . . ?
C18 C19 C29 C30 150.5(2) . . . . ?
N6 C19 C29 C34 76.9(3) . . . . ?
C23 C19 C29 C34 -154.6(2) . . . . ?
C18 C19 C29 C34 -32.3(3) . . . . ?
C34 C29 C30 C31 -0.3(4) . . . . ?
C19 C29 C30 C31 176.9(2) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C29 -0.4(4) . . . . ?
C30 C29 C34 C33 0.5(4) . . . . ?
C19 C29 C34 C33 -176.8(2) . . . . ?
