#------------------------------------------------------------------------------
#$Date: 2015-06-07 03:21:15 +0300 (Sun, 07 Jun 2015) $
#$Revision: 138733 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/51/7035109.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_7035109
loop_
_publ_author_name
'Bryant, Macguire R.'
'Burrows, Andrew D.'
'Fitchett, Christopher M.'
'Hawes, Chris S.'
'Hunter, Sally O.'
'Keenan, Luke L.'
'Kelly, David J.'
'Kruger, Paul E.'
'Mahon, Mary F.'
'Richardson, Christopher'
_publ_section_title
;
 The synthesis and characterisation of coordination and hydrogen-bonded
 networks based on 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9269
_journal_page_last               9280
_journal_paper_doi               10.1039/c5dt00011d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H26 Cu2 N4 O10 S'
_chemical_formula_sum            'C24 H26 Cu2 N4 O10 S'
_chemical_formula_weight         689.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.685(7)
_cell_length_b                   29.520(6)
_cell_length_c                   9.7350(19)
_cell_measurement_temperature    100(2)
_cell_volume                     9125(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XLMP (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71083
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            42241
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.28
_diffrn_source                   'Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.430
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1023
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2701
_refine_ls_wR_factor_ref         0.2914
_reflns_number_gt                3883
_reflns_number_total             5882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00011d2.cif
_cod_data_source_block           c2m-sr
_cod_depositor_comments
'Adding full bibliography for 7035103--7035111.cif.'
_cod_database_code               7035109
_olex2_refinement_description
;
1. Others
 Fixed U12: Cu2(0) Cu3(0) O8(0) O9(0)
 Fixed U23: Cu2(0) Cu3(0) O8(0) O9(0)
 Fixed Uiso: H7A(0.163) H7B(0.163) H8A(0.16) H8B(0.16) H9A(0.183) H9B(0.183)
 H1(0.069) H1A(0.072) H2(0.101) H2A(0.082) H3(0.086) H3A(0.092) H5(0.094)
 H5A(0.071) H6(0.102) H6A(0.065) H31A(0.116) H31B(0.116) H31C(0.116)
 H31D(0.134) H31E(0.134) H31F(0.134) H51A(0.085) H51B(0.085) H51C(0.085)
 H51D(0.134) H51E(0.134) H51F(0.134)
 Fixed X: H7A(0.166) H7B(0.2074) H1(0.2762) H1A(0.1531) H2(0.4449) H2A(0.0098)
 H3(0.3967) H3A(0.0462) H5(0.346) H5A(0.1504) H6(0.394) H6A(0.1146)
 H31A(0.2825) H31B(0.3289) H31C(0.2891) H31D(0.2104) H31E(0.1711) H31F(0.2055)
 H51A(0.3205) H51B(0.3672) H51C(0.3372) H51D(0.0895) H51E(0.0784) H51F(0.0574)
 Fixed Y: Cu2(0) Cu3(0) H7A(0.1737) H7B(0.1581) O8(0) H8A(0) H8B(0) O9(0)
 H9A(0) H9B(0) H1(0.257) H1A(0.255) H2(0.0809) H2A(0.1064) H3(0.1338)
 H3A(0.1519) H5(0.1556) H5A(0.1359) H6(0.1114) H6A(0.0885) H31A(0.1204)
 H31B(0.1069) H31C(0.0966) H31D(0.1174) H31E(0.0946) H31F(0.1219) H51A(0.2521)
 H51B(0.2456) H51C(0.2841) H51D(0.2812) H51E(0.2542) H51F(0.2395)
 Fixed Z: H7A(-0.2995) H7B(-0.3396) H1(-0.2718) H1A(-0.0796) H2(-0.1698)
 H2A(0.1508) H3(-0.1091) H3A(0.0171) H5(-0.5188) H5A(0.335) H6(-0.5864)
 H6A(0.4491) H31A(-0.0587) H31B(-0.0717) H31C(-0.1996) H31D(0.0329)
 H31E(0.0776) H31F(0.192) H51A(-0.4975) H51B(-0.4017) H51C(-0.3632) H51D(-
 0.0127) H51E(0.1162) H51F(-0.0432)
;
_olex2_computing_structure_refinement_long 'SHELXL-97 (Sheldrick, 1997)'
_olex2_computing_structure_solution_long 'SHELXS-97 (Sheldrick, 1997)'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, 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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.23027(4) 0.20022(4) -0.09435(13) 0.0557(5) Uani 1 d 1 . . .
Cu2 Cu 0.47657(5) 0.0000 -0.6304(2) 0.0613(6) Uani 1 d 2 S T P
Cu3 Cu 0.03260(5) 0.0000 0.61085(17) 0.0492(5) Uani 1 d 2 S T P
S1 S 0.20818(8) 0.30800(8) -0.2139(3) 0.0622(8) Uani 1 d 1 . . .
O1 O 0.4845(3) 0.0464(2) -0.3344(9) 0.079(2) Uani 1 d 1 . . .
O1A O 0.0003(2) 0.0464(2) 0.3179(8) 0.071(2) Uani 1 d 1 . . .
O2 O 0.4439(3) 0.0459(3) -0.5543(11) 0.096(3) Uani 1 d 1 . . .
O2A O 0.0563(2) 0.0456(2) 0.5032(8) 0.0664(19) Uani 1 d 1 . . .
O3 O 0.2303(2) 0.2787(3) -0.0991(9) 0.084(2) Uani 1 d 1 . . .
O4 O 0.2249(2) 0.2976(2) -0.3362(8) 0.075(2) Uani 1 d 1 . . .
O5 O 0.2142(3) 0.3543(3) -0.1732(12) 0.108(3) Uani 1 d 1 . . .
O6 O 0.1641(2) 0.2944(3) -0.2356(10) 0.092(3) Uani 1 d 1 . . .
O7 O 0.1970(3) 0.1740(3) -0.2657(11) 0.108(3) Uani 1 d 1 . . .
H7A H 0.1660 0.1737 -0.2995 0.163 Uiso 1 d 1 DGR . .
H7B H 0.2074 0.1581 -0.3396 0.163 Uiso 1 d 1 DGR . .
O8 O 0.4418(4) 0.0000 -0.8448(16) 0.107(4) Uani 1 d 2 DS TU P
H8A H 0.459(5) 0.0000 -0.900(16) 0.160 Uiso 1 d 2 DRS T P
H8B H 0.4155(12) 0.0000 -0.882(18) 0.160 Uiso 1 d 2 DRS T P
O9 O 0.0865(4) 0.0000 0.7973(18) 0.122(5) Uani 1 d 2 DS TU P
H9A H 0.094(3) 0.0000 0.888(3) 0.183 Uiso 1 d 2 DRS T P
H9B H 0.103(3) 0.0000 0.741(8) 0.183 Uiso 1 d 2 DRS T P
N1 N 0.2895(2) 0.2308(2) -0.2582(8) 0.057(2) Uani 1 d 1 . . .
H1 H 0.2762 0.2570 -0.2718 0.069 Uiso 1 calc 1 R . .
N1A N 0.1511(2) 0.2296(2) -0.0344(9) 0.060(2) Uani 1 d 1 . . .
H1A H 0.1531 0.2550 -0.0796 0.072 Uiso 1 calc 1 R . .
N2 N 0.2792(2) 0.1969(2) -0.1822(8) 0.054(2) Uani 1 d 1 . . .
N2A N 0.1804(3) 0.1962(2) -0.0162(9) 0.056(2) Uani 1 d 1 . . .
C1 C 0.4246(4) 0.0910(4) -0.3863(13) 0.073(3) Uani 1 d 1 . . .
C1A C 0.0607(3) 0.0918(3) 0.3120(11) 0.059(2) Uani 1 d 1 . . .
C2 C 0.4253(4) 0.0968(4) -0.2412(14) 0.084(4) Uani 1 d 1 . . .
H2 H 0.4449 0.0809 -0.1698 0.101 Uiso 1 calc 1 R . .
C2A C 0.0392(3) 0.1118(3) 0.1847(12) 0.069(3) Uani 1 d 1 . . .
H2A H 0.0098 0.1064 0.1508 0.082 Uiso 1 calc 1 R . .
C3 C 0.3954(3) 0.1278(4) -0.2059(13) 0.072(3) Uani 1 d 1 . . .
H3 H 0.3967 0.1338 -0.1091 0.086 Uiso 1 calc 1 R . .
C3' C 0.3061(3) 0.1643(3) -0.1866(12) 0.067(3) Uani 1 d 1 . . .
C3A C 0.0603(3) 0.1396(4) 0.1059(13) 0.077(3) Uani 1 d 1 . . .
H3A H 0.0462 0.1519 0.0171 0.092 Uiso 1 calc 1 R . .
C3A' C 0.1653(3) 0.1636(3) 0.0534(12) 0.067(3) Uani 1 d 1 . . .
C4 C 0.3655(4) 0.1484(3) -0.3054(13) 0.071(3) Uani 1 d 1 . . .
C4' C 0.3326(3) 0.1775(3) -0.2692(10) 0.055(2) Uani 1 d 1 . . .
C4A C 0.1030(3) 0.1484(3) 0.1644(12) 0.064(3) Uani 1 d 1 . . .
C4A' C 0.1285(3) 0.1764(3) 0.0854(10) 0.051(2) Uani 1 d 1 . . .
C5 C 0.3666(4) 0.1409(4) -0.4476(12) 0.078(3) Uani 1 d 1 . . .
H5 H 0.3460 0.1556 -0.5188 0.094 Uiso 1 calc 1 R . .
C5' C 0.3219(3) 0.2205(3) -0.3100(10) 0.050(2) Uani 1 d 1 . . .
C5A C 0.1217(3) 0.1293(3) 0.2932(11) 0.059(3) Uani 1 d 1 . . .
H5A H 0.1504 0.1359 0.3350 0.071 Uiso 1 calc 1 R . .
C5A' C 0.1187(3) 0.2199(3) 0.0232(12) 0.065(3) Uani 1 d 1 . . .
C6 C 0.3945(4) 0.1144(4) -0.4889(13) 0.085(4) Uani 1 d 1 . . .
H6 H 0.3940 0.1114 -0.5864 0.102 Uiso 1 calc 1 R . .
C6A C 0.1002(3) 0.1015(3) 0.3616(10) 0.054(2) Uani 1 d 1 . . .
H6A H 0.1146 0.0885 0.4491 0.065 Uiso 1 calc 1 R . .
C7 C 0.4530(4) 0.0580(4) -0.4291(14) 0.068(3) Uani 1 d 1 . . .
C7A C 0.0373(3) 0.0585(3) 0.3902(13) 0.057(2) Uani 1 d 1 . . .
C31 C 0.3012(4) 0.1179(3) -0.1235(13) 0.077(3) Uani 1 d 1 . . .
H31A H 0.2825 0.1204 -0.0587 0.116 Uiso 1 calc 1 GR . .
H31B H 0.3289 0.1069 -0.0717 0.116 Uiso 1 calc 1 GR . .
H31C H 0.2891 0.0966 -0.1996 0.116 Uiso 1 calc 1 GR . .
C31A C 0.1903(4) 0.1206(3) 0.0924(15) 0.089(4) Uani 1 d 1 . . .
H31D H 0.2104 0.1174 0.0329 0.134 Uiso 1 calc 1 GR . .
H31E H 0.1711 0.0946 0.0776 0.134 Uiso 1 calc 1 GR . .
H31F H 0.2055 0.1219 0.1920 0.134 Uiso 1 calc 1 GR . .
C51 C 0.3381(3) 0.2534(3) -0.4009(11) 0.057(2) Uani 1 d 1 . . .
H51A H 0.3205 0.2521 -0.4975 0.085 Uiso 1 calc 1 GR . .
H51B H 0.3672 0.2456 -0.4017 0.085 Uiso 1 calc 1 GR . .
H51C H 0.3372 0.2841 -0.3632 0.085 Uiso 1 calc 1 GR . .
C51A C 0.0830(4) 0.2514(4) 0.0207(17) 0.090(4) Uani 1 d 1 . . .
H51D H 0.0895 0.2812 -0.0127 0.134 Uiso 1 calc 1 GR . .
H51E H 0.0784 0.2542 0.1162 0.134 Uiso 1 calc 1 GR . .
H51F H 0.0574 0.2395 -0.0432 0.134 Uiso 1 calc 1 GR . .
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 0.3280 1.2590 '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
O3 Cu1 O3 73.7(3) 7 .
O7 Cu1 O3 112.8(3) . .
O7 Cu1 O3 173.3(3) . 7
O7 Cu1 N2 87.4(3) . .
O7 Cu1 N2A 87.8(3) . .
N2 Cu1 O3 92.2(2) . .
N2 Cu1 O3 90.8(3) . 7
N2A Cu1 O3 93.4(3) . 7
N2A Cu1 O3 94.1(2) . .
N2A Cu1 N2 173.2(3) . .
O1 Cu2 Cu2 85.1(3) 2_654 5_654
O1 Cu2 Cu2 85.1(3) 5_654 5_654
O1 Cu2 O1 89.0(5) 2_654 5_654
O1 Cu2 O2 91.0(4) 5_654 6
O1 Cu2 O2 168.2(4) 5_654 .
O1 Cu2 O2 168.2(4) 2_654 6
O1 Cu2 O2 91.0(4) 2_654 .
O1 Cu2 O8 92.7(4) 5_654 .
O1 Cu2 O8 92.7(4) 2_654 .
O2 Cu2 Cu2 83.2(3) . 5_654
O2 Cu2 Cu2 83.2(3) 6 5_654
O2 Cu2 O2 86.6(5) . 6
O2 Cu2 O8 99.1(4) . .
O2 Cu2 O8 99.1(4) 6 .
O8 Cu2 Cu2 176.9(4) . 5_654
O1A Cu3 Cu3 83.4(2) 2_556 5_556
O1A Cu3 Cu3 83.4(2) 5_556 5_556
O1A Cu3 O1A 88.3(4) 5_556 2_556
O1A Cu3 O2A 91.7(3) 5_556 6
O1A Cu3 O2A 168.1(3) 5_556 .
O1A Cu3 O2A 91.7(3) 2_556 .
O1A Cu3 O2A 168.1(3) 2_556 6
O1A Cu3 O9 96.1(3) 2_556 .
O1A Cu3 O9 96.1(3) 5_556 .
O2A Cu3 Cu3 84.8(2) 6 5_556
O2A Cu3 Cu3 84.8(2) . 5_556
O2A Cu3 O2A 86.0(4) . 6
O2A Cu3 O9 95.7(3) . .
O2A Cu3 O9 95.7(3) 6 .
O9 Cu3 Cu3 179.4(3) . 5_556
O4 S1 O3 106.7(4) . .
O4 S1 O6 111.8(5) . .
O5 S1 O3 110.2(6) . .
O5 S1 O4 112.1(5) . .
O5 S1 O6 111.7(5) . .
O6 S1 O3 103.8(4) . .
C7 O1 Cu2 121.1(7) . 5_654
C7A O1A Cu3 121.2(7) . 5_556
C7 O2 Cu2 122.9(8) . .
C7A O2A Cu3 121.7(7) . .
Cu1 O3 Cu1 106.3(3) 7 .
S1 O3 Cu1 127.2(5) . .
S1 O3 Cu1 126.5(5) . 7
C5' N1 N2 111.7(7) . .
C5A' N1A N2A 113.2(7) . .
N1 N2 Cu1 122.3(5) . .
C3' N2 Cu1 131.7(6) . .
C3' N2 N1 105.9(7) . .
N1A N2A Cu1 122.2(5) . .
C3A' N2A Cu1 133.0(6) . .
C3A' N2A N1A 104.7(7) . .
C2 C1 C7 120.0(11) . .
C6 C1 C2 119.4(9) . .
C6 C1 C7 120.4(11) . .
C2A C1A C7A 119.9(9) . .
C6A C1A C2A 118.9(9) . .
C6A C1A C7A 121.2(10) . .
C1 C2 C3 117.6(11) . .
C1A C2A C3A 121.2(10) . .
C4 C3 C2 122.3(11) . .
N2 C3' C4' 109.4(8) . .
N2 C3' C31 120.7(8) . .
C4' C3' C31 129.3(9) . .
C4A C3A C2A 117.0(11) . .
N2A C3A' C4A' 111.6(8) . .
N2A C3A' C31A 119.3(8) . .
C4A' C3A' C31A 129.0(8) . .
C3 C4 C4' 122.3(10) . .
C3 C4 C5 116.8(9) . .
C5 C4 C4' 120.9(10) . .
C3' C4' C4 124.7(9) . .
C5' C4' C3' 106.6(8) . .
C5' C4' C4 128.7(8) . .
C3A C4A C4A' 120.7(10) . .
C5A C4A C3A 118.7(9) . .
C5A C4A C4A' 120.5(9) . .
C3A' C4A' C4A 126.0(8) . .
C3A' C4A' C5A' 105.8(8) . .
C5A' C4A' C4A 128.1(8) . .
C6 C5 C4 124.5(11) . .
N1 C5' C4' 106.4(8) . .
N1 C5' C51 120.5(8) . .
C4' C5' C51 133.0(8) . .
C6A C5A C4A 121.7(9) . .
N1A C5A' C4A' 104.5(8) . .
N1A C5A' C51A 123.7(9) . .
C4A' C5A' C51A 131.7(8) . .
C5 C6 C1 119.2(11) . .
C1A C6A C5A 122.4(10) . .
O1 C7 C1 115.7(11) . .
O2 C7 O1 127.5(11) . .
O2 C7 C1 116.8(12) . .
O1A C7A C1A 114.3(10) . .
O2A C7A O1A 128.9(9) . .
O2A C7A C1A 116.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 2.108(9) 7
Cu1 O3 2.316(8) .
Cu1 O7 1.924(11) .
Cu1 N2 1.987(7) .
Cu1 N2A 1.958(7) .
Cu2 Cu2 2.637(4) 5_654
Cu2 O1 1.956(7) 5_654
Cu2 O1 1.956(7) 2_654
Cu2 O2 1.974(8) 6
Cu2 O2 1.974(8) .
Cu2 O8 2.127(15) .
Cu3 Cu3 2.649(3) 5_556
Cu3 O1A 1.967(6) 5_556
Cu3 O1A 1.967(6) 2_556
Cu3 O2A 1.972(6) .
Cu3 O2A 1.972(6) 6
Cu3 O9 2.209(17) .
S1 O3 1.462(9) .
S1 O4 1.455(7) .
S1 O5 1.423(8) .
S1 O6 1.461(8) .
O1 Cu2 1.956(7) 5_654
O1 C7 1.255(13) .
O1A Cu3 1.967(6) 5_556
O1A C7A 1.297(12) .
O2 C7 1.237(13) .
O2A C7A 1.190(12) .
O3 Cu1 2.109(9) 7
N1 N2 1.336(9) .
N1 C5' 1.312(11) .
N1A N2A 1.357(10) .
N1A C5A' 1.340(11) .
N2 C3' 1.311(11) .
N2A C3A' 1.338(11) .
C1 C2 1.418(16) .
C1 C6 1.407(16) .
C1 C7 1.471(15) .
C1A C2A 1.402(15) .
C1A C6A 1.301(13) .
C1A C7A 1.552(13) .
C2 C3 1.438(14) .
C2A C3A 1.411(14) .
C3 C4 1.348(16) .
C3' C4' 1.370(12) .
C3' C31 1.524(13) .
C3A C4A 1.401(15) .
C3A' C4A' 1.366(13) .
C3A' C31A 1.507(14) .
C4 C4' 1.482(13) .
C4 C5 1.411(15) .
C4' C5' 1.351(13) .
C4A C4A' 1.507(13) .
C4A C5A 1.378(14) .
C4A' C5A' 1.426(13) .
C5 C6 1.333(14) .
C5' C51 1.493(12) .
C5A C6A 1.354(13) .
C5A' C51A 1.489(15) .
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
N1 H1 O4 0.88 2.04 2.857(10) 154.8
N1A H1A O6 0.88 2.01 2.842(11) 156.7
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_4
Cu1 N2 C3' C4' 175.7(7) . .
Cu1 N2 C3' C31 3.9(17) . .
Cu1 N2A C3A' C4A' -179.1(7) . .
Cu1 N2A C3A' C31A 4.1(17) . .
Cu2 Cu2 O2 C7 -1.3(9) 5_654 .
Cu2 O1 C7 O2 -6.1(16) 5_654 .
Cu2 O1 C7 C1 176.0(7) 5_654 .
Cu2 O2 C7 O1 4.8(17) . .
Cu2 O2 C7 C1 -177.3(7) . .
Cu3 Cu3 O2A C7A 1.4(8) 5_556 .
Cu3 O1A C7A O2A -1.2(14) 5_556 .
Cu3 O1A C7A C1A 174.2(6) 5_556 .
Cu3 O2A C7A O1A -0.5(15) . .
Cu3 O2A C7A C1A -175.9(6) . .
O1 Cu2 O2 C7 -86.2(10) 2_654 .
O1 Cu2 O2 C7 4(2) 5_654 .
O1A Cu3 O2A C7A 8(2) 5_556 .
O1A Cu3 O2A C7A -81.9(8) 2_556 .
O2 Cu2 O2 C7 82.2(10) 6 .
O2A Cu3 O2A C7A 86.5(8) 6 .
O3 Cu1 O3 Cu1 0.0 7 7
O3 Cu1 O3 S1 178.8(6) 7 .
O3 Cu1 N2 N1 -22.0(8) . .
O3 Cu1 N2 N1 -95.7(8) 7 .
O3 Cu1 N2 C3' 160.9(10) . .
O3 Cu1 N2 C3' 87.1(10) 7 .
O3 Cu1 N2A N1A 25.3(8) . .
O3 Cu1 N2A N1A 99.2(8) 7 .
O3 Cu1 N2A C3A' -85.4(10) 7 .
O3 Cu1 N2A C3A' -159.3(10) . .
O4 S1 O3 Cu1 117.3(5) . 7
O4 S1 O3 Cu1 -61.3(6) . .
O5 S1 O3 Cu1 -4.7(6) . 7
O5 S1 O3 Cu1 176.8(5) . .
O6 S1 O3 Cu1 -124.4(5) . 7
O6 S1 O3 Cu1 57.0(6) . .
O7 Cu1 O3 Cu1 -178.3(3) . 7
O7 Cu1 O3 S1 0.5(6) . .
O7 Cu1 N2 N1 90.7(8) . .
O7 Cu1 N2 C3' -86.4(10) . .
O7 Cu1 N2A N1A -87.4(8) . .
O7 Cu1 N2A C3A' 88.1(10) . .
O8 Cu2 O2 C7 -179.1(9) . .
O9 Cu3 O2A C7A -178.2(8) . .
N1 N2 C3' C4' -1.8(12) . .
N1 N2 C3' C31 -173.6(10) . .
N1A N2A C3A' C4A' -3.0(12) . .
N1A N2A C3A' C31A -179.9(10) . .
N2 Cu1 O3 Cu1 -90.2(3) . 7
N2 Cu1 O3 S1 88.5(5) . .
N2 Cu1 N2A N1A -132(3) . .
N2 Cu1 N2A C3A' 43(3) . .
N2 N1 C5' C4' 1.5(11) . .
N2 N1 C5' C51 178.8(8) . .
N2 C3' C4' C4 -176.2(10) . .
N2 C3' C4' C5' 2.7(12) . .
N2A Cu1 O3 Cu1 92.4(3) . 7
N2A Cu1 O3 S1 -88.8(5) . .
N2A Cu1 N2 N1 135(3) . .
N2A Cu1 N2 C3' -42(3) . .
N2A N1A C5A' C4A' 0.5(11) . .
N2A N1A C5A' C51A 178.5(11) . .
N2A C3A' C4A' C4A -179.3(9) . .
N2A C3A' C4A' C5A' 3.4(13) . .
C1 C2 C3 C4 4.6(17) . .
C1A C2A C3A C4A -3.4(17) . .
C2 C1 C6 C5 -1.4(18) . .
C2 C1 C7 O1 -20.0(15) . .
C2 C1 C7 O2 161.8(11) . .
C2 C3 C4 C4' 175.1(10) . .
C2 C3 C4 C5 -4.3(17) . .
C2A C1A C6A C5A -1.5(15) . .
C2A C1A C7A O1A 9.9(13) . .
C2A C1A C7A O2A -174.1(9) . .
C2A C3A C4A C4A' 177.8(9) . .
C2A C3A C4A C5A 0.4(15) . .
C3 C4 C4' C3' -54.4(16) . .
C3 C4 C4' C5' 126.9(12) . .
C3 C4 C5 C6 1.1(18) . .
C3' C4' C5' N1 -2.5(11) . .
C3' C4' C5' C51 -179.3(11) . .
C3A C4A C4A' C3A' -125.4(12) . .
C3A C4A C4A' C5A' 51.3(15) . .
C3A C4A C5A C6A 2.1(15) . .
C3A' C4A' C5A' N1A -2.3(11) . .
C3A' C4A' C5A' C51A 179.9(13) . .
C4 C4' C5' N1 176.4(10) . .
C4 C4' C5' C51 -0.4(18) . .
C4 C5 C6 C1 2(2) . .
C4' C4 C5 C6 -178.4(12) . .
C4A C4A' C5A' N1A -179.5(10) . .
C4A C4A' C5A' C51A 3(2) . .
C4A C5A C6A C1A -1.5(16) . .
C4A' C4A C5A C6A -175.3(9) . .
C5 C4 C4' C3' 125.0(12) . .
C5 C4 C4' C5' -53.7(16) . .
C5' N1 N2 Cu1 -177.7(6) . .
C5' N1 N2 C3' 0.1(11) . .
C5A C4A C4A' C3A' 51.9(15) . .
C5A C4A C4A' C5A' -131.3(11) . .
C5A' N1A N2A Cu1 178.1(7) . .
C5A' N1A N2A C3A' 1.5(11) . .
C6 C1 C2 C3 -1.6(17) . .
C6 C1 C7 O1 164.9(11) . .
C6 C1 C7 O2 -13.3(16) . .
C6A C1A C2A C3A 4.0(16) . .
C6A C1A C7A O1A -169.4(9) . .
C6A C1A C7A O2A 6.7(14) . .
C7 C1 C2 C3 -176.8(10) . .
C7 C1 C6 C5 173.7(11) . .
C7A C1A C2A C3A -175.3(10) . .
C7A C1A C6A C5A 177.8(9) . .
C31 C3' C4' C4 -5.3(19) . .
C31 C3' C4' C5' 173.6(12) . .
C31A C3A' C4A' C4A -2.8(19) . .
C31A C3A' C4A' C5A' 179.8(12) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 -0.029 -0.005 4312 1180 ' '
