#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/94/7219434.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_7219434
loop_
_publ_author_name
'Singh, Namita'
'Vishnoi, Pratap'
'Anantharaman, Ganapathi'
_publ_section_title
;
 Coordination polymers based on copper carboxylates and angular
 2,5-bis(imidazol-1-yl)thiophene (thim2) ligand: sequential structural
 transformations
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              2153
_journal_paper_doi               10.1039/C4CE02428A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C48 H44 Cu2 N8 O13 S2'
_chemical_formula_sum            'C48 H44 Cu2 N8 O13 S2'
_chemical_formula_weight         1132.11
_chemical_name_common            'Coordination Polymer'
_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
_audit_update_record
;
2014-09-10 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.724(3)
_cell_length_b                   15.975(3)
_cell_length_c                   18.456(4)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.43
_cell_volume                     4929.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1306
_diffrn_reflns_av_sigmaI/netI    0.2057
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25221
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1134P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2280
_reflns_number_gt                4110
_reflns_number_total             9678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02428a2.cif
_cod_data_source_block           13marb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219431--7219434.cif.
;
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7219434
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
Cu1 Cu 0.14375(5) 0.37320(6) 0.37870(5) 0.0269(3) Uani 1 1 d .
Cu2 Cu 0.33291(5) 0.57928(6) 0.35176(5) 0.0327(3) Uani 1 1 d .
S1 S 0.22888(11) 0.63796(13) 0.60466(10) 0.0322(5) Uani 1 1 d .
S2 S 0.25658(12) 0.40177(13) 0.62212(11) 0.0364(5) Uani 1 1 d .
O1 O 0.0590(3) 0.4301(3) 0.3216(2) 0.0277(12) Uani 1 1 d .
O2 O 0.1335(3) 0.5031(4) 0.2464(3) 0.0449(15) Uani 1 1 d .
O3 O 0.2230(3) 0.3076(4) 0.4362(3) 0.0392(14) Uani 1 1 d .
O4 O 0.1095(3) 0.2472(3) 0.4644(3) 0.0439(15) Uani 1 1 d .
O5 O 0.2449(3) 0.6440(3) 0.3909(3) 0.0348(13) Uani 1 1 d .
O6 O 0.3327(4) 0.7356(4) 0.4335(4) 0.066(2) Uani 1 1 d .
O7 O 0.4254(3) 0.5271(4) 0.3075(3) 0.0416(15) Uani 1 1 d .
O8 O 0.3837(4) 0.3943(4) 0.2972(3) 0.0539(17) Uani 1 1 d .
O9W O 0.2470(3) 0.4651(3) 0.3385(3) 0.0359(13) Uani 1 1 d .
N1 N 0.1179(3) 0.4408(4) 0.4656(3) 0.0238(14) Uani 1 1 d .
N2 N 0.1130(3) 0.5420(4) 0.5430(3) 0.0211(13) Uani 1 1 d .
N3 N 0.2571(4) 0.7842(4) 0.6749(3) 0.0318(16) Uani 1 1 d .
N4 N 0.3133(4) 0.8651(4) 0.7566(4) 0.0374(17) Uani 1 1 d .
N5 N 0.3690(4) 0.5402(5) 0.4492(4) 0.0395(18) Uani 1 1 d .
N6 N 0.3768(4) 0.4685(5) 0.5486(4) 0.046(2) Uani 1 1 d .
N7 N 0.2142(4) 0.2841(4) 0.7180(3) 0.0332(16) Uani 1 1 d .
N8 N 0.1565(4) 0.2048(4) 0.7969(3) 0.0305(15) Uani 1 1 d .
C1 C 0.1422(4) 0.5165(5) 0.4797(4) 0.0254(17) Uani 1 1 d .
H1 H 0.1748 0.5483 0.4503 0.030 Uiso 1 1 calc R
C2 C 0.0702(4) 0.4181(5) 0.5222(4) 0.0253(17) Uani 1 1 d .
H2 H 0.0444 0.3668 0.5262 0.030 Uiso 1 1 calc R
C3 C 0.0662(4) 0.4791(5) 0.5697(4) 0.0265(17) Uani 1 1 d .
H3 H 0.0378 0.4796 0.6124 0.032 Uiso 1 1 calc R
C4 C 0.1330(4) 0.6181(5) 0.5776(4) 0.0250(17) Uani 1 1 d .
C5 C 0.0816(4) 0.6797(5) 0.5970(4) 0.0280(18) Uani 1 1 d .
H5 H 0.0269 0.6784 0.5870 0.034 Uiso 1 1 calc R
C6 C 0.1211(4) 0.7459(5) 0.6342(4) 0.0314(19) Uani 1 1 d .
H6 H 0.0953 0.7927 0.6523 0.038 Uiso 1 1 calc R
C7 C 0.2002(5) 0.7328(5) 0.6402(4) 0.0292(18) Uani 1 1 d .
C8 C 0.2488(5) 0.8213(5) 0.7395(4) 0.0316(19) Uani 1 1 d .
H8 H 0.2041 0.8167 0.7681 0.038 Uiso 1 1 calc R
C9 C 0.3306(6) 0.8060(6) 0.6500(5) 0.055(3) Uani 1 1 d .
H9 H 0.3527 0.7894 0.6066 0.066 Uiso 1 1 calc R
C10 C 0.3644(5) 0.8558(6) 0.7002(4) 0.052(3) Uani 1 1 d .
H10 H 0.4147 0.8803 0.6974 0.062 Uiso 1 1 calc R
C11 C 0.3456(4) 0.4726(5) 0.4826(4) 0.035(2) Uani 1 1 d .
H11 H 0.3113 0.4326 0.4623 0.042 Uiso 1 1 calc R
C12 C 0.4187(5) 0.5820(6) 0.4989(5) 0.052(3) Uani 1 1 d .
H12 H 0.4448 0.6322 0.4902 0.062 Uiso 1 1 calc R
C13 C 0.4233(5) 0.5397(6) 0.5601(5) 0.054(3) Uani 1 1 d .
H13 H 0.4518 0.5544 0.6022 0.065 Uiso 1 1 calc R
C14 C 0.3540(5) 0.4094(6) 0.6002(5) 0.053(3) Uani 1 1 d .
C15 C 0.4001(6) 0.3524(10) 0.6352(8) 0.135(7) Uani 1 1 d .
H15 H 0.4546 0.3457 0.6283 0.163 Uiso 1 1 calc R
C16 C 0.3541(7) 0.3032(10) 0.6845(8) 0.136(7) Uani 1 1 d .
H16 H 0.3758 0.2622 0.7149 0.163 Uiso 1 1 calc R
C17 C 0.2762(5) 0.3236(6) 0.6814(5) 0.052(3) Uani 1 1 d .
C18 C 0.2243(5) 0.2370(5) 0.7790(4) 0.0309(19) Uani 1 1 d .
H18 H 0.2726 0.2291 0.8041 0.037 Uiso 1 1 calc R
C19 C 0.1370(5) 0.2807(6) 0.6977(4) 0.042(2) Uani 1 1 d .
H19 H 0.1128 0.3068 0.6578 0.050 Uiso 1 1 calc R
C20 C 0.1013(5) 0.2316(5) 0.7467(4) 0.041(2) Uani 1 1 d .
H20 H 0.0472 0.2182 0.7463 0.049 Uiso 1 1 calc R
C21 C 0.0692(5) 0.4762(5) 0.2666(5) 0.036(2) Uani 1 1 d .
C22 C -0.0060(5) 0.4998(5) 0.2247(4) 0.0317(19) Uani 1 1 d .
C23 C -0.0807(5) 0.4677(6) 0.2431(4) 0.042(2) Uani 1 1 d .
H23 H -0.0854 0.4289 0.2803 0.050 Uiso 1 1 calc R
C24 C -0.1483(5) 0.4957(7) 0.2035(5) 0.058(3) Uani 1 1 d .
H24 H -0.1984 0.4743 0.2141 0.070 Uiso 1 1 calc R
C25 C -0.1418(6) 0.5538(6) 0.1496(5) 0.050(3) Uani 1 1 d .
H25 H -0.1876 0.5737 0.1257 0.060 Uiso 1 1 calc R
C26 C -0.0700(6) 0.5822(6) 0.1312(5) 0.050(2) Uani 1 1 d .
H26 H -0.0664 0.6209 0.0938 0.061 Uiso 1 1 calc R
C27 C -0.0008(5) 0.5550(5) 0.1669(5) 0.044(2) Uani 1 1 d .
H27 H 0.0489 0.5737 0.1521 0.053 Uiso 1 1 calc R
C28 C 0.1819(6) 0.2524(5) 0.4691(4) 0.035(2) Uani 1 1 d .
C29 C 0.2283(6) 0.1912(6) 0.5168(5) 0.052(2) Uani 1 1 d .
C30 C 0.1875(7) 0.1394(6) 0.5614(5) 0.060(3) Uani 1 1 d .
H30 H 0.1319 0.1414 0.5612 0.072 Uiso 1 1 calc R
C31 C 0.2273(11) 0.0841(8) 0.6067(7) 0.096(5) Uani 1 1 d .
H31 H 0.1996 0.0482 0.6368 0.115 Uiso 1 1 calc R
C32 C 0.3084(16) 0.0837(14) 0.6058(11) 0.187(11) Uani 1 1 d .
H32 H 0.3361 0.0464 0.6358 0.224 Uiso 1 1 calc R
C33 C 0.3513(15) 0.1360(16) 0.5624(15) 0.252(15) Uani 1 1 d .
H33 H 0.4069 0.1358 0.5631 0.303 Uiso 1 1 calc R
C34 C 0.3079(9) 0.1879(12) 0.5184(11) 0.169(9) Uani 1 1 d .
H34 H 0.3354 0.2232 0.4875 0.203 Uiso 1 1 calc R
C35 C 0.4328(5) 0.4517(7) 0.2877(4) 0.040(2) Uani 1 1 d .
C36 C 0.5077(5) 0.4311(7) 0.2509(5) 0.049(3) Uani 1 1 d .
C37 C 0.5260(6) 0.3515(7) 0.2367(6) 0.065(3) Uani 1 1 d .
H37 H 0.4920 0.3089 0.2512 0.078 Uiso 1 1 calc R
C38 C 0.5951(7) 0.3317(9) 0.2004(7) 0.090(4) Uani 1 1 d .
H38 H 0.6072 0.2760 0.1911 0.108 Uiso 1 1 calc R
C39 C 0.6447(8) 0.3922(12) 0.1787(10) 0.128(6) Uani 1 1 d .
H39 H 0.6899 0.3783 0.1530 0.153 Uiso 1 1 calc R
C40 C 0.6289(8) 0.4755(12) 0.1943(10) 0.150(7) Uani 1 1 d .
H40 H 0.6640 0.5177 0.1811 0.179 Uiso 1 1 calc R
C41 C 0.5575(7) 0.4942(9) 0.2311(8) 0.105(5) Uani 1 1 d .
H41 H 0.5447 0.5494 0.2417 0.127 Uiso 1 1 calc R
C42 C 0.2636(5) 0.7130(6) 0.4193(4) 0.041(2) Uani 1 1 d .
C43 C 0.1939(5) 0.7690(5) 0.4376(4) 0.038(2) Uani 1 1 d .
C44 C 0.1172(5) 0.7484(6) 0.4159(5) 0.048(2) Uani 1 1 d .
H44 H 0.1075 0.6980 0.3921 0.058 Uiso 1 1 calc R
C45 C 0.0548(6) 0.8015(7) 0.4291(6) 0.063(3) Uani 1 1 d .
H45 H 0.0031 0.7872 0.4141 0.076 Uiso 1 1 calc R
C46 C 0.0691(8) 0.8766(8) 0.4650(6) 0.076(4) Uani 1 1 d .
H46 H 0.0265 0.9123 0.4742 0.092 Uiso 1 1 calc R
C47 C 0.1453(9) 0.8991(7) 0.4873(5) 0.071(3) Uani 1 1 d .
H47 H 0.1551 0.9490 0.5119 0.085 Uiso 1 1 calc R
C48 C 0.2072(7) 0.8441(7) 0.4716(5) 0.060(3) Uani 1 1 d .
H48 H 0.2594 0.8589 0.4846 0.072 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'
S S 0.1246 0.1234 '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'
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
O1 Cu1 N8 88.4(2) . 4_565
O1 Cu1 O3 175.2(2) . .
N8 Cu1 O3 89.5(2) 4_565 .
O1 Cu1 N1 90.7(2) . .
N8 Cu1 N1 171.6(3) 4_565 .
O3 Cu1 N1 90.6(2) . .
O1 Cu1 O9W 93.79(19) . .
N8 Cu1 O9W 93.3(2) 4_565 .
O3 Cu1 O9W 90.7(2) . .
N1 Cu1 O9W 95.1(2) . .
O5 Cu2 O7 173.1(2) . .
O5 Cu2 N5 92.7(2) . .
O7 Cu2 N5 91.1(3) . .
O5 Cu2 N4 88.9(2) . 4_575
O7 Cu2 N4 86.3(2) . 4_575
N5 Cu2 N4 168.9(3) . 4_575
O5 Cu2 O9W 89.1(2) . .
O7 Cu2 O9W 96.6(2) . .
N5 Cu2 O9W 91.3(2) . .
N4 Cu2 O9W 99.8(2) 4_575 .
C4 S1 C7 90.4(4) . .
C17 S2 C14 92.1(4) . .
C21 O1 Cu1 125.9(5) . .
C28 O3 Cu1 105.0(5) . .
C42 O5 Cu2 116.0(5) . .
C35 O7 Cu2 127.6(5) . .
Cu2 O9W Cu1 153.3(2) . .
C1 N1 C2 106.0(6) . .
C1 N1 Cu1 126.4(5) . .
C2 N1 Cu1 127.5(5) . .
C1 N2 C3 108.4(6) . .
C1 N2 C4 124.6(6) . .
C3 N2 C4 126.8(6) . .
C8 N3 C9 107.5(6) . .
C8 N3 C7 125.5(6) . .
C9 N3 C7 127.0(6) . .
C8 N4 C10 106.5(7) . .
C8 N4 Cu2 124.4(5) . 4_576
C10 N4 Cu2 128.8(5) . 4_576
C11 N5 C12 105.4(7) . .
C11 N5 Cu2 126.8(6) . .
C12 N5 Cu2 127.6(6) . .
C11 N6 C13 107.9(7) . .
C11 N6 C14 123.7(7) . .
C13 N6 C14 127.5(7) . .
C19 N7 C18 107.9(6) . .
C19 N7 C17 127.2(7) . .
C18 N7 C17 124.7(7) . .
C18 N8 C20 106.6(6) . .
C18 N8 Cu1 123.9(5) . 4_566
C20 N8 Cu1 129.4(5) . 4_566
N1 C1 N2 109.8(6) . .
N1 C1 H1 125.1 . .
N2 C1 H1 125.1 . .
C3 C2 N1 110.5(7) . .
C3 C2 H2 124.7 . .
N1 C2 H2 124.7 . .
C2 C3 N2 105.3(6) . .
C2 C3 H3 127.4 . .
N2 C3 H3 127.4 . .
C5 C4 N2 126.7(6) . .
C5 C4 S1 112.7(6) . .
N2 C4 S1 120.5(5) . .
C4 C5 C6 112.2(7) . .
C4 C5 H5 123.9 . .
C6 C5 H5 123.9 . .
C7 C6 C5 111.8(7) . .
C7 C6 H6 124.1 . .
C5 C6 H6 124.1 . .
C6 C7 N3 127.2(7) . .
C6 C7 S1 112.8(6) . .
N3 C7 S1 119.8(6) . .
N4 C8 N3 110.2(7) . .
N4 C8 H8 124.9 . .
N3 C8 H8 124.9 . .
C10 C9 N3 106.6(7) . .
C10 C9 H9 126.7 . .
N3 C9 H9 126.7 . .
C9 C10 N4 109.3(8) . .
C9 C10 H10 125.4 . .
N4 C10 H10 125.4 . .
N5 C11 N6 111.2(7) . .
N5 C11 H11 124.4 . .
N6 C11 H11 124.4 . .
C13 C12 N5 110.0(8) . .
C13 C12 H12 125.0 . .
N5 C12 H12 125.0 . .
C12 C13 N6 105.6(8) . .
C12 C13 H13 127.2 . .
N6 C13 H13 127.2 . .
C15 C14 N6 128.3(8) . .
C15 C14 S2 112.2(7) . .
N6 C14 S2 119.4(6) . .
C14 C15 C16 111.4(9) . .
C14 C15 H15 124.3 . .
C16 C15 H15 124.3 . .
C17 C16 C15 111.9(9) . .
C17 C16 H16 124.0 . .
C15 C16 H16 124.0 . .
C16 C17 N7 126.8(8) . .
C16 C17 S2 112.3(7) . .
N7 C17 S2 120.8(6) . .
N8 C18 N7 109.8(7) . .
N8 C18 H18 125.1 . .
N7 C18 H18 125.1 . .
N7 C19 C20 106.1(7) . .
N7 C19 H19 127.0 . .
C20 C19 H19 127.0 . .
C19 C20 N8 109.6(7) . .
C19 C20 H20 125.2 . .
N8 C20 H20 125.2 . .
O2 C21 O1 125.8(7) . .
O2 C21 C22 118.8(8) . .
O1 C21 C22 115.3(7) . .
C27 C22 C23 119.5(8) . .
C27 C22 C21 119.1(7) . .
C23 C22 C21 121.5(8) . .
C22 C23 C24 118.0(8) . .
C22 C23 H23 121.0 . .
C24 C23 H23 121.0 . .
C25 C24 C23 121.1(9) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C26 C25 C24 120.3(8) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C25 C26 C27 121.2(9) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C26 C27 C22 119.8(8) . .
C26 C27 H27 120.1 . .
C22 C27 H27 120.1 . .
O4 C28 O3 124.0(8) . .
O4 C28 C29 119.5(8) . .
O3 C28 C29 116.5(8) . .
C34 C29 C30 118.6(11) . .
C34 C29 C28 122.3(10) . .
C30 C29 C28 119.1(9) . .
C29 C30 C31 121.0(12) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C32 C31 C30 117.6(14) . .
C32 C31 H31 121.2 . .
C30 C31 H31 121.2 . .
C31 C32 C33 122.9(16) . .
C31 C32 H32 118.5 . .
C33 C32 H32 118.5 . .
C34 C33 C32 116(2) . .
C34 C33 H33 121.9 . .
C32 C33 H33 121.9 . .
C29 C34 C33 123.7(19) . .
C29 C34 H34 118.1 . .
C33 C34 H34 118.1 . .
O8 C35 O7 126.2(8) . .
O8 C35 C36 118.1(9) . .
O7 C35 C36 115.7(9) . .
C37 C36 C41 120.5(10) . .
C37 C36 C35 120.2(10) . .
C41 C36 C35 119.3(10) . .
C36 C37 C38 120.6(11) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C39 C38 C37 120.7(12) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 C40 120.4(13) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C41 117.9(14) . .
C39 C40 H40 121.1 . .
C41 C40 H40 121.1 . .
C36 C41 C40 120.0(13) . .
C36 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
O6 C42 O5 124.5(9) . .
O6 C42 C43 120.2(9) . .
O5 C42 C43 115.3(8) . .
C48 C43 C44 118.8(9) . .
C48 C43 C42 120.2(9) . .
C44 C43 C42 120.8(8) . .
C45 C44 C43 120.6(10) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C44 C45 C46 119.8(11) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C47 C46 C45 120.9(11) . .
C47 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
C46 C47 C48 117.4(11) . .
C46 C47 H47 121.3 . .
C48 C47 H47 121.3 . .
C43 C48 C47 122.4(10) . .
C43 C48 H48 118.8 . .
C47 C48 H48 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.968(5) .
Cu1 N8 1.974(6) 4_565
Cu1 O3 1.978(5) .
Cu1 N1 1.990(6) .
Cu1 O9W 2.399(5) .
Cu2 O5 1.952(5) .
Cu2 O7 1.955(6) .
Cu2 N5 1.982(6) .
Cu2 N4 1.989(6) 4_575
Cu2 O9W 2.330(5) .
S1 C4 1.697(7) .
S1 C7 1.724(8) .
S2 C17 1.687(9) .
S2 C14 1.693(9) .
O1 C21 1.268(9) .
O2 C21 1.225(9) .
O3 C28 1.281(9) .
O4 C28 1.215(9) .
O5 C42 1.256(10) .
O6 C42 1.232(9) .
O7 C35 1.265(10) .
O8 C35 1.245(11) .
N1 C1 1.300(9) .
N1 C2 1.381(8) .
N2 C1 1.340(8) .
N2 C3 1.373(9) .
N2 C4 1.410(9) .
N3 C8 1.341(9) .
N3 C9 1.368(10) .
N3 C7 1.399(9) .
N4 C8 1.317(9) .
N4 C10 1.371(10) .
N4 Cu2 1.989(6) 4_576
N5 C11 1.310(9) .
N5 C12 1.393(11) .
N6 C11 1.314(9) .
N6 C13 1.392(11) .
N6 C14 1.400(10) .
N7 C19 1.337(9) .
N7 C18 1.361(9) .
N7 C17 1.402(10) .
N8 C18 1.295(9) .
N8 C20 1.360(9) .
N8 Cu1 1.974(6) 4_566
C1 H1 0.9300 .
C2 C3 1.314(10) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.361(10) .
C5 C6 1.415(10) .
C5 H5 0.9300 .
C6 C7 1.342(10) .
C6 H6 0.9300 .
C8 H8 0.9300 .
C9 C10 1.336(11) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.316(11) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.348(14) .
C15 C16 1.440(14) .
C15 H15 0.9300 .
C16 C17 1.343(12) .
C16 H16 0.9300 .
C18 H18 0.9300 .
C19 C20 1.348(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.508(10) .
C22 C27 1.390(11) .
C22 C23 1.400(10) .
C23 C24 1.403(11) .
C23 H23 0.9300 .
C24 C25 1.367(12) .
C24 H24 0.9300 .
C25 C26 1.335(12) .
C25 H25 0.9300 .
C26 C27 1.386(11) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.516(12) .
C29 C34 1.333(15) .
C29 C30 1.362(12) .
C30 C31 1.377(16) .
C30 H30 0.9300 .
C31 C32 1.36(2) .
C31 H31 0.9300 .
C32 C33 1.37(3) .
C32 H32 0.9300 .
C33 C34 1.36(2) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.478(11) .
C36 C37 1.336(13) .
C36 C41 1.363(15) .
C37 C38 1.387(14) .
C37 H37 0.9300 .
C38 C39 1.341(18) .
C38 H38 0.9300 .
C39 C40 1.39(2) .
C39 H39 0.9300 .
C40 C41 1.421(15) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C43 1.513(12) .
C43 C48 1.368(12) .
C43 C44 1.374(11) .
C44 C45 1.372(12) .
C44 H44 0.9300 .
C45 C46 1.389(15) .
C45 H45 0.9300 .
C46 C47 1.377(16) .
C46 H46 0.9300 .
C47 C48 1.395(14) .
C47 H47 0.9300 .
C48 H48 0.9300 .
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
N8 Cu1 O1 C21 -72.1(6) 4_565
O3 Cu1 O1 C21 -138(2) .
N1 Cu1 O1 C21 116.3(6) .
O9W Cu1 O1 C21 21.1(6) .
O1 Cu1 O3 C28 -25(3) .
N8 Cu1 O3 C28 -89.9(5) 4_565
N1 Cu1 O3 C28 81.6(5) .
O9W Cu1 O3 C28 176.8(5) .
O7 Cu2 O5 C42 -45(2) .
N5 Cu2 O5 C42 77.8(6) .
N4 Cu2 O5 C42 -91.2(6) 4_575
O9W Cu2 O5 C42 169.1(5) .
O5 Cu2 O7 C35 -152.9(17) .
N5 Cu2 O7 C35 84.3(7) .
N4 Cu2 O7 C35 -106.5(7) 4_575
O9W Cu2 O7 C35 -7.1(7) .
O5 Cu2 O9W Cu1 -42.4(5) .
O7 Cu2 O9W Cu1 141.5(5) .
N5 Cu2 O9W Cu1 50.2(6) .
N4 Cu2 O9W Cu1 -131.2(5) 4_575
O1 Cu1 O9W Cu2 98.9(5) .
N8 Cu1 O9W Cu2 -172.4(5) 4_565
O3 Cu1 O9W Cu2 -82.8(5) .
N1 Cu1 O9W Cu2 7.9(6) .
O1 Cu1 N1 C1 -81.9(6) .
N8 Cu1 N1 C1 -166.0(15) 4_565
O3 Cu1 N1 C1 102.8(6) .
O9W Cu1 N1 C1 12.0(6) .
O1 Cu1 N1 C2 97.0(6) .
N8 Cu1 N1 C2 13(2) 4_565
O3 Cu1 N1 C2 -78.4(6) .
O9W Cu1 N1 C2 -169.1(5) .
O5 Cu2 N5 C11 89.8(7) .
O7 Cu2 N5 C11 -96.0(7) .
N4 Cu2 N5 C11 -172.2(12) 4_575
O9W Cu2 N5 C11 0.6(7) .
O5 Cu2 N5 C12 -84.0(7) .
O7 Cu2 N5 C12 90.2(7) .
N4 Cu2 N5 C12 14.0(19) 4_575
O9W Cu2 N5 C12 -173.2(7) .
C2 N1 C1 N2 1.0(8) .
Cu1 N1 C1 N2 -180.0(4) .
C3 N2 C1 N1 -1.2(8) .
C4 N2 C1 N1 174.2(6) .
C1 N1 C2 C3 -0.3(8) .
Cu1 N1 C2 C3 -179.4(5) .
N1 C2 C3 N2 -0.4(8) .
C1 N2 C3 C2 1.0(8) .
C4 N2 C3 C2 -174.4(6) .
C1 N2 C4 C5 122.6(8) .
C3 N2 C4 C5 -62.8(11) .
C1 N2 C4 S1 -61.6(9) .
C3 N2 C4 S1 113.0(7) .
C7 S1 C4 C5 -2.0(6) .
C7 S1 C4 N2 -178.3(6) .
N2 C4 C5 C6 176.9(7) .
S1 C4 C5 C6 0.8(8) .
C4 C5 C6 C7 1.2(9) .
C5 C6 C7 N3 -178.5(7) .
C5 C6 C7 S1 -2.7(8) .
C8 N3 C7 C6 43.4(12) .
C9 N3 C7 C6 -136.5(9) .
C8 N3 C7 S1 -132.1(7) .
C9 N3 C7 S1 48.0(11) .
C4 S1 C7 C6 2.7(6) .
C4 S1 C7 N3 178.8(6) .
C10 N4 C8 N3 0.4(9) .
Cu2 N4 C8 N3 -173.1(5) 4_576
C9 N3 C8 N4 -0.1(10) .
C7 N3 C8 N4 179.9(7) .
C8 N3 C9 C10 -0.2(11) .
C7 N3 C9 C10 179.8(8) .
N3 C9 C10 N4 0.4(11) .
C8 N4 C10 C9 -0.5(11) .
Cu2 N4 C10 C9 172.7(7) 4_576
C12 N5 C11 N6 -0.3(10) .
Cu2 N5 C11 N6 -175.2(5) .
C13 N6 C11 N5 1.1(10) .
C14 N6 C11 N5 171.0(8) .
C11 N5 C12 C13 -0.6(10) .
Cu2 N5 C12 C13 174.3(6) .
N5 C12 C13 N6 1.2(11) .
C11 N6 C13 C12 -1.4(10) .
C14 N6 C13 C12 -170.8(8) .
C11 N6 C14 C15 121.6(14) .
C13 N6 C14 C15 -70.5(18) .
C11 N6 C14 S2 -55.7(12) .
C13 N6 C14 S2 112.3(9) .
C17 S2 C14 C15 1.9(12) .
C17 S2 C14 N6 179.6(9) .
N6 C14 C15 C16 179.7(12) .
S2 C14 C15 C16 -2.9(18) .
C14 C15 C16 C17 3(2) .
C15 C16 C17 N7 175.0(12) .
C15 C16 C17 S2 -1.2(18) .
C19 N7 C17 C16 -153.2(13) .
C18 N7 C17 C16 21.9(17) .
C19 N7 C17 S2 22.7(13) .
C18 N7 C17 S2 -162.1(7) .
C14 S2 C17 C16 -0.3(11) .
C14 S2 C17 N7 -176.8(8) .
C20 N8 C18 N7 -0.2(9) .
Cu1 N8 C18 N7 176.4(5) 4_566
C19 N7 C18 N8 0.1(9) .
C17 N7 C18 N8 -175.9(8) .
C18 N7 C19 C20 0.1(9) .
C17 N7 C19 C20 175.9(8) .
N7 C19 C20 N8 -0.2(10) .
C18 N8 C20 C19 0.2(10) .
Cu1 N8 C20 C19 -176.1(6) 4_566
Cu1 O1 C21 O2 -11.7(11) .
Cu1 O1 C21 C22 169.5(5) .
O2 C21 C22 C27 -3.5(11) .
O1 C21 C22 C27 175.4(7) .
O2 C21 C22 C23 176.8(7) .
O1 C21 C22 C23 -4.3(11) .
C27 C22 C23 C24 -2.6(12) .
C21 C22 C23 C24 177.1(8) .
C22 C23 C24 C25 -1.3(13) .
C23 C24 C25 C26 3.3(15) .
C24 C25 C26 C27 -1.3(14) .
C25 C26 C27 C22 -2.6(14) .
C23 C22 C27 C26 4.5(12) .
C21 C22 C27 C26 -175.2(7) .
Cu1 O3 C28 O4 -1.8(9) .
Cu1 O3 C28 C29 178.9(6) .
O4 C28 C29 C34 172.8(13) .
O3 C28 C29 C34 -7.8(16) .
O4 C28 C29 C30 -9.1(12) .
O3 C28 C29 C30 170.3(8) .
C34 C29 C30 C31 -0.6(18) .
C28 C29 C30 C31 -178.7(9) .
C29 C30 C31 C32 1(2) .
C30 C31 C32 C33 0(3) .
C31 C32 C33 C34 -1(4) .
C30 C29 C34 C33 -1(3) .
C28 C29 C34 C33 178(2) .
C32 C33 C34 C29 1(4) .
Cu2 O7 C35 O8 -5.1(12) .
Cu2 O7 C35 C36 175.8(5) .
O8 C35 C36 C37 -8.1(13) .
O7 C35 C36 C37 171.0(8) .
O8 C35 C36 C41 171.3(10) .
O7 C35 C36 C41 -9.6(13) .
C41 C36 C37 C38 -1.1(16) .
C35 C36 C37 C38 178.3(9) .
C36 C37 C38 C39 0(2) .
C37 C38 C39 C40 2(3) .
C38 C39 C40 C41 -3(3) .
C37 C36 C41 C40 1(2) .
C35 C36 C41 C40 -178.7(12) .
C39 C40 C41 C36 1(3) .
Cu2 O5 C42 O6 -11.4(11) .
Cu2 O5 C42 C43 169.9(5) .
O6 C42 C43 C48 -1.5(12) .
O5 C42 C43 C48 177.2(8) .
O6 C42 C43 C44 173.7(8) .
O5 C42 C43 C44 -7.6(11) .
C48 C43 C44 C45 -1.1(13) .
C42 C43 C44 C45 -176.4(8) .
C43 C44 C45 C46 -0.2(14) .
C44 C45 C46 C47 0.4(15) .
C45 C46 C47 C48 0.8(15) .
C44 C43 C48 C47 2.4(14) .
C42 C43 C48 C47 177.7(8) .
C46 C47 C48 C43 -2.2(15) .
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 0.500 0.000 0.500 231 84 ' '
2 0.500 0.500 1.000 231 81 ' ''four water molecules / formula unit'
