#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:12:55 +0200 (Fri 05 de Jul de 2024) $
#$Revision: 293044 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/62/7716264.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_7716264
loop_
_publ_author_name
'Saha, Sayan'
'Akhtar, Sohel'
'Pramanik, Subhendu'
'Bala, Sukhen'
'Mondal, Raju'
_publ_section_title
;
 Utilization of a trinuclear Cu-pyrazolate inorganic motif to build
 multifunctional MOFs.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11021
_journal_page_last               11037
_journal_paper_doi               10.1039/d4dt00986j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C42 H45 Cu6 N20 O12 S'
_chemical_formula_weight         1435.28
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                107.464(3)
_cell_angle_beta                 102.375(3)
_cell_angle_gamma                96.080(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5378(11)
_cell_length_b                   15.7422(13)
_cell_length_c                   16.9487(16)
_cell_measurement_reflns_used    8282
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.569
_cell_measurement_theta_min      2.451
_cell_volume                     2820.0(5)
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_collection       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30557
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.043
_diffrn_reflns_theta_min         2.451
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_correction_T_min  0.84811485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1082 before correction'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.497
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.497
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6799
_reflns_number_total             11058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00986j2.cif
_cod_data_source_block           SO3H
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716260--7716264.cif.
;
_cod_original_cell_volume        2820.0(4)
_cod_database_code               7716264
_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   0.6321
_shelx_estimated_absorpt_t_max   0.7453
_shelxl_version_number           2013-4
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 0.67661(9) 0.22658(6) 0.45674(6) 0.0282(3) Uani 1 1 d . . . . .
Cu2 Cu 0.81425(9) 0.07742(7) 0.33839(7) 0.0323(3) Uani 1 1 d . . . . .
Cu3 Cu 0.83185(9) 0.28390(7) 0.32720(7) 0.0311(3) Uani 1 1 d . . . . .
Cu4 Cu 0.25452(11) 0.67155(8) 1.04867(8) 0.0453(3) Uani 1 1 d . . . . .
Cu5 Cu 0.32113(11) 0.49560(8) 0.92760(7) 0.0454(3) Uani 1 1 d . . . . .
Cu6 Cu 0.32389(12) 0.50578(8) 1.13054(8) 0.0479(4) Uani 1 1 d . . . . .
S1 S 0.0146(2) 0.24447(14) 0.49080(14) 0.0325(5) Uani 1 1 d . . . . .
O1S O 0.7364(5) 0.1859(3) 0.3526(4) 0.0312(13) Uani 1 1 d . . . . .
O2S O 0.3515(6) 0.5716(4) 1.0502(4) 0.0429(16) Uani 1 1 d . . . . .
O1 O 0.5764(5) 0.2584(4) 0.5393(4) 0.0304(13) Uani 1 1 d . . . . .
O2 O 0.4321(5) 0.2013(4) 0.4177(4) 0.0361(14) Uani 1 1 d . . . . .
O3 O 0.2754(6) 0.4204(5) 0.8056(4) 0.0480(18) Uani 1 1 d . . . . .
O4 O 0.4698(6) 0.4264(5) 0.8066(4) 0.061(2) Uani 1 1 d . . . . .
O5 O -0.0031(5) 0.1497(4) 0.4411(4) 0.0345(14) Uani 1 1 d . . . . .
O6 O -0.0579(5) 0.2640(4) 0.5517(4) 0.0414(15) Uani 1 1 d . . . . .
O7 O 0.0016(5) 0.2998(4) 0.4379(4) 0.0442(16) Uani 1 1 d . . . . .
N1 N 0.6868(6) 0.1101(4) 0.4719(5) 0.0330(17) Uani 1 1 d . . . . .
N2 N 0.7412(6) 0.0485(4) 0.4238(5) 0.0315(16) Uani 1 1 d . . . . .
C1 C 0.6500(8) 0.0747(6) 0.5260(6) 0.036(2) Uani 1 1 d . . . . .
H1A H 0.6088 0.1037 0.5665 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6797(8) -0.0100(6) 0.5154(6) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.6644 -0.0495 0.5462 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7359(8) -0.0241(6) 0.4506(7) 0.045(2) Uani 1 1 d . . . . .
H3A H 0.7667 -0.0771 0.4277 0.054 Uiso 1 1 calc R U . . .
N1A N 0.8613(7) 0.1022(5) 0.2428(5) 0.0409(19) Uani 1 1 d . . . . .
N2A N 0.8740(7) 0.1872(5) 0.2393(5) 0.0380(18) Uani 1 1 d . . . . .
C1A C 0.8909(12) 0.0489(8) 0.1741(7) 0.071(4) Uani 1 1 d . . . . .
H1AA H 0.8890 -0.0144 0.1599 0.086 Uiso 1 1 calc R U . . .
C2A C 0.9243(13) 0.1018(8) 0.1278(7) 0.076(4) Uani 1 1 d . . . . .
H2AA H 0.9484 0.0819 0.0760 0.092 Uiso 1 1 calc R U . . .
C3A C 0.9158(10) 0.1881(8) 0.1712(6) 0.052(3) Uani 1 1 d . . . . .
H3AA H 0.9359 0.2401 0.1560 0.062 Uiso 1 1 calc R U . . .
N1B N 0.7535(6) 0.3712(4) 0.3962(5) 0.0325(16) Uani 1 1 d . . . . .
N2B N 0.6911(6) 0.3479(4) 0.4498(5) 0.0304(16) Uani 1 1 d . . . . .
C1B C 0.7486(8) 0.4591(5) 0.4059(6) 0.037(2) Uani 1 1 d . . . . .
H1BA H 0.7852 0.4929 0.3768 0.045 Uiso 1 1 calc R U . . .
C2B C 0.6836(8) 0.4927(6) 0.4633(6) 0.040(2) Uani 1 1 d . . . . .
H2BA H 0.6667 0.5523 0.4811 0.048 Uiso 1 1 calc R U . . .
C3B C 0.6476(8) 0.4209(6) 0.4899(6) 0.035(2) Uani 1 1 d . . . . .
H3BA H 0.6004 0.4228 0.5298 0.042 Uiso 1 1 calc R U . . .
N1C N 0.9347(6) 0.3865(5) 0.3103(5) 0.0340(17) Uani 1 1 d . . . . .
N2C N 1.0186(7) 0.4423(5) 0.3796(5) 0.0391(18) Uani 1 1 d . . . . .
H2CA H 1.0469 0.4291 0.4262 0.047 Uiso 1 1 calc R U . . .
C1C C 0.9173(8) 0.4297(6) 0.2556(6) 0.040(2) Uani 1 1 d . . . . .
H1CA H 0.8623 0.4058 0.2004 0.048 Uiso 1 1 calc R U . . .
C2C C 0.9897(9) 0.5160(6) 0.2881(7) 0.047(2) Uani 1 1 d . . . . .
H2CB H 0.9940 0.5607 0.2612 0.056 Uiso 1 1 calc R U . . .
C3C C 1.0532(9) 0.5208(6) 0.3684(7) 0.047(3) Uani 1 1 d . . . . .
H3CA H 1.1112 0.5708 0.4087 0.056 Uiso 1 1 calc R U . . .
N1D N 0.8876(7) -0.0339(5) 0.3207(5) 0.0385(18) Uani 1 1 d . . . . .
N2D N 0.9920(7) -0.0345(5) 0.3719(5) 0.0414(19) Uani 1 1 d . . . . .
H2DA H 1.0379 0.0136 0.4127 0.050 Uiso 1 1 calc R U . . .
C1D C 0.8482(9) -0.1219(6) 0.2643(6) 0.046(3) Uani 1 1 d . . . . .
H1DA H 0.7760 -0.1433 0.2193 0.056 Uiso 1 1 calc R U . . .
C2D C 0.9306(10) -0.1719(6) 0.2846(7) 0.053(3) Uani 1 1 d . . . . .
H2DB H 0.9275 -0.2342 0.2556 0.064 Uiso 1 1 calc R U . . .
C3D C 1.0180(10) -0.1178(7) 0.3531(8) 0.055(3) Uani 1 1 d . . . . .
H3DA H 1.0857 -0.1356 0.3827 0.066 Uiso 1 1 calc R U . . .
N1E N 0.3468(8) 0.6073(6) 0.9023(5) 0.049(2) Uani 1 1 d . . . . .
N2E N 0.3136(8) 0.6824(6) 0.9534(5) 0.052(2) Uani 1 1 d . . . . .
C1E C 0.3818(10) 0.6275(9) 0.8406(7) 0.065(3) Uani 1 1 d . . . . .
H1EA H 0.4078 0.5869 0.7968 0.078 Uiso 1 1 calc R U . . .
C2E C 0.3751(11) 0.7187(10) 0.8492(8) 0.070(4) Uani 1 1 d . . . . .
H2EA H 0.3942 0.7511 0.8132 0.084 Uiso 1 1 calc R U . . .
C3E C 0.3347(11) 0.7498(8) 0.9214(7) 0.059(3) Uani 1 1 d . . . . .
H3EA H 0.3231 0.8101 0.9454 0.071 Uiso 1 1 calc R U . . .
N1F N 0.3320(8) 0.3899(6) 0.9631(5) 0.053(2) Uani 1 1 d . . . . .
N2F N 0.3336(8) 0.3941(6) 1.0461(5) 0.051(2) Uani 1 1 d . . . . .
C1F C 0.3374(11) 0.3039(7) 0.9186(8) 0.067(3) Uani 1 1 d . . . . .
H1FA H 0.3375 0.2821 0.8599 0.080 Uiso 1 1 calc R U . . .
C2F C 0.3427(11) 0.2536(8) 0.9722(8) 0.068(3) Uani 1 1 d . . . . .
H2FA H 0.3477 0.1912 0.9581 0.082 Uiso 1 1 calc R U . . .
C3F C 0.3395(9) 0.3114(7) 1.0509(7) 0.051(3) Uani 1 1 d . . . . .
H3FA H 0.3412 0.2950 1.1006 0.061 Uiso 1 1 calc R U . . .
N1G N 0.2636(7) 0.6082(5) 1.1933(5) 0.0391(18) Uani 1 1 d . . . . .
N2G N 0.2186(8) 0.6665(5) 1.1538(5) 0.048(2) Uani 1 1 d . . . . .
C1G C 0.1701(10) 0.7243(7) 1.2099(6) 0.053(3) Uani 1 1 d . . . . .
H1GA H 0.1297 0.7707 1.1987 0.063 Uiso 1 1 calc R U . . .
C2G C 0.1891(9) 0.7047(6) 1.2868(7) 0.051(3) Uani 1 1 d . . . . .
H2GA H 0.1667 0.7351 1.3373 0.062 Uiso 1 1 calc R U . . .
C3G C 0.2463(8) 0.6328(7) 1.2732(6) 0.043(2) Uani 1 1 d . . . . .
H3GA H 0.2710 0.6037 1.3140 0.052 Uiso 1 1 calc R U . . .
N1H N 0.1405(11) 0.7582(7) 1.0394(6) 0.063(3) Uani 1 1 d . . . . .
N2H N 0.0302(12) 0.7356(11) 1.0083(11) 0.119(6) Uani 1 1 d . . . . .
H2HA H -0.0096 0.6817 0.9741 0.143 Uiso 1 1 calc R U . . .
C1H C 0.180(2) 0.8576(13) 1.0816(14) 0.136(7) Uani 1 1 d . . . . .
H1HA H 0.2630 0.8860 1.1001 0.163 Uiso 1 1 calc R U . . .
C2H C 0.090(3) 0.9044(18) 1.0917(17) 0.164(10) Uani 1 1 d . . . . .
H2HB H 0.0901 0.9667 1.1191 0.196 Uiso 1 1 calc R U . . .
C3H C -0.021(2) 0.816(2) 1.0397(16) 0.159(10) Uani 1 1 d . . . . .
H3HA H -0.1043 0.8172 1.0317 0.191 Uiso 1 1 calc R U . . .
N1I N 0.3132(7) 0.4446(6) 1.2185(5) 0.048(2) Uani 1 1 d . . . . .
N2I N 0.2098(8) 0.3932(6) 1.2136(6) 0.059(2) Uani 1 1 d . . . . .
H2IA H 0.1407 0.3880 1.1768 0.070 Uiso 1 1 calc R U . . .
C1I C 0.3962(9) 0.4323(8) 1.2825(6) 0.050(3) Uani 1 1 d . . . . .
H1IA H 0.4789 0.4602 1.3021 0.060 Uiso 1 1 calc R U . . .
C2I C 0.3417(12) 0.3741(9) 1.3136(7) 0.066(3) Uani 1 1 d . . . . .
H2IB H 0.3802 0.3532 1.3578 0.079 Uiso 1 1 calc R U . . .
C3I C 0.2244(12) 0.3504(8) 1.2718(8) 0.065(3) Uani 1 1 d . . . . .
H3IA H 0.1641 0.3115 1.2814 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4670(8) 0.2387(5) 0.4953(6) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.3748(7) 0.2680(5) 0.5448(5) 0.0266(18) Uani 1 1 d . . . . .
C6 C 0.2540(7) 0.2449(5) 0.5024(5) 0.0273(18) Uani 1 1 d . . . . .
H6B H 0.2296 0.2108 0.4430 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1694(7) 0.2708(5) 0.5454(5) 0.0269(18) Uani 1 1 d . . . . .
C8 C 0.2032(8) 0.3226(5) 0.6313(6) 0.034(2) Uani 1 1 d . . . . .
H8A H 0.1434 0.3417 0.6600 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3247(7) 0.3468(5) 0.6758(5) 0.0285(18) Uani 1 1 d . . . . .
C10 C 0.4111(7) 0.3184(5) 0.6319(5) 0.0320(19) Uani 1 1 d . . . . .
H10A H 0.4943 0.3334 0.6615 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3594(6) 0.4031(5) 0.7700(4) 0.0206(16) Uani 1 1 d . . . . .
O1SA O 0.1232(8) 0.5266(10) 0.9447(7) 0.125(5) Uani 1 1 d . . . . .
C1SA C 0.012(2) 0.5240(14) 0.9168(13) 0.130(7) Uiso 1 1 d . . . . .
C2SA C -0.0472(12) 0.5859(11) 0.9243(7) 0.118(8) Uani 1 1 d . . . . .
H2SA H -0.1327 0.5602 0.8964 0.177 Uiso 1 1 calc R U . . .
H2SB H -0.0184 0.6279 0.8971 0.177 Uiso 1 1 calc R U . . .
H2SC H -0.0374 0.6185 0.9851 0.177 Uiso 1 1 calc R U . . .
O1W O 0.5098(14) 0.1411(10) 0.2493(10) 0.172(6) Uiso 1 1 d . . . . .
O1SB O 0.424(2) 0.8028(17) 1.1482(17) 0.283(11) Uiso 1 1 d . . . . .
C1SB C 0.479(2) 0.8217(17) 1.2503(16) 0.178(10) Uiso 1 1 d . . . . .
H1SB H 0.4203 0.8101 1.2822 0.213 Uiso 1 1 calc R U . . .
H1SC H 0.5543 0.7983 1.2657 0.213 Uiso 1 1 calc R U . . .
C2SB C 0.495(2) 0.9072(15) 1.2430(14) 0.158(8) Uiso 1 1 d . . . . .
H2SD H 0.5378 0.9517 1.2988 0.237 Uiso 1 1 calc R U . . .
H2SE H 0.4155 0.9222 1.2237 0.237 Uiso 1 1 calc R U . . .
H2SF H 0.5414 0.9081 1.2013 0.237 Uiso 1 1 calc R U . . .
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
N1 Cu1 N2B 171.7(3) . . ?
N1 Cu1 O1S 89.6(3) . . ?
N2B Cu1 O1S 89.4(3) . . ?
N1 Cu1 O1 92.5(3) . . ?
N2B Cu1 O1 90.6(2) . . ?
O1S Cu1 O1 165.5(2) . . ?
N1A Cu2 N2 171.1(3) . . ?
N1A Cu2 O1S 87.2(3) . . ?
N2 Cu2 O1S 89.2(2) . . ?
N1A Cu2 N1D 92.4(3) . . ?
N2 Cu2 N1D 90.9(3) . . ?
O1S Cu2 N1D 178.0(3) . . ?
N1A Cu2 O5 96.4(3) . 1_655 ?
N2 Cu2 O5 92.1(3) . 1_655 ?
O1S Cu2 O5 96.8(2) . 1_655 ?
N1D Cu2 O5 85.2(3) . 1_655 ?
N1B Cu3 N2A 166.9(3) . . ?
N1B Cu3 O1S 88.3(2) . . ?
N2A Cu3 O1S 87.4(3) . . ?
N1B Cu3 N1C 90.1(3) . . ?
N2A Cu3 N1C 95.0(3) . . ?
O1S Cu3 N1C 176.0(3) . . ?
N1B Cu3 O7 96.1(3) . 1_655 ?
N2A Cu3 O7 96.5(3) . 1_655 ?
O1S Cu3 O7 93.5(2) . 1_655 ?
N1C Cu3 O7 83.0(3) . 1_655 ?
N2E Cu4 N2G 171.9(4) . . ?
N2E Cu4 N1H 93.7(4) . . ?
N2G Cu4 N1H 90.6(3) . . ?
N2E Cu4 O2S 87.6(3) . . ?
N2G Cu4 O2S 89.1(3) . . ?
N1H Cu4 O2S 172.9(4) . . ?
N1E Cu5 N1F 167.9(4) . . ?
N1E Cu5 O3 92.9(3) . . ?
N1F Cu5 O3 91.7(3) . . ?
N1E Cu5 O2S 87.5(3) . . ?
N1F Cu5 O2S 88.9(3) . . ?
O3 Cu5 O2S 174.8(3) . . ?
N1G Cu6 N2F 162.3(3) . . ?
N1G Cu6 O2S 88.9(3) . . ?
N2F Cu6 O2S 89.0(3) . . ?
N1G Cu6 N1I 91.4(3) . . ?
N2F Cu6 N1I 92.4(4) . . ?
O2S Cu6 N1I 174.3(3) . . ?
N1G Cu6 O4 94.6(3) . 2_667 ?
N2F Cu6 O4 102.3(3) . 2_667 ?
O2S Cu6 O4 79.7(3) . 2_667 ?
N1I Cu6 O4 94.5(3) . 2_667 ?
O7 S1 O5 111.9(4) . . ?
O7 S1 O6 111.8(4) . . ?
O5 S1 O6 114.0(4) . . ?
O7 S1 C7 105.0(4) . . ?
O5 S1 C7 103.3(4) . . ?
O6 S1 C7 110.0(4) . . ?
Cu1 O1S Cu2 116.3(3) . . ?
Cu1 O1S Cu3 115.5(2) . . ?
Cu2 O1S Cu3 111.5(3) . . ?
Cu5 O2S Cu6 116.1(3) . . ?
Cu5 O2S Cu4 105.0(3) . . ?
Cu6 O2S Cu4 114.9(3) . . ?
C4 O1 Cu1 106.7(5) . . ?
C11 O3 Cu5 117.4(5) . . ?
C11 O4 Cu6 169.8(7) . 2_667 ?
S1 O5 Cu2 120.4(3) . 1_455 ?
S1 O7 Cu3 125.3(4) . 1_455 ?
C1 N1 N2 107.6(7) . . ?
C1 N1 Cu1 130.8(6) . . ?
N2 N1 Cu1 121.6(5) . . ?
C3 N2 N1 107.3(7) . . ?
C3 N2 Cu2 132.3(6) . . ?
N1 N2 Cu2 120.4(5) . . ?
N1 C1 C2 110.7(8) . . ?
N1 C1 H1A 124.7 . . ?
C2 C1 H1A 124.7 . . ?
C3 C2 C1 104.4(8) . . ?
C3 C2 H2A 127.8 . . ?
C1 C2 H2A 127.8 . . ?
N2 C3 C2 110.0(8) . . ?
N2 C3 H3A 125.0 . . ?
C2 C3 H3A 125.0 . . ?
C1A N1A N2A 107.4(8) . . ?
C1A N1A Cu2 132.2(7) . . ?
N2A N1A Cu2 120.4(5) . . ?
C3A N2A N1A 109.1(8) . . ?
C3A N2A Cu3 131.7(7) . . ?
N1A N2A Cu3 119.2(6) . . ?
N1A C1A C2A 108.8(10) . . ?
N1A C1A H1AA 125.6 . . ?
C2A C1A H1AA 125.6 . . ?
C3A C2A C1A 106.2(10) . . ?
C3A C2A H2AA 126.9 . . ?
C1A C2A H2AA 126.9 . . ?
N2A C3A C2A 108.5(10) . . ?
N2A C3A H3AA 125.8 . . ?
C2A C3A H3AA 125.8 . . ?
C1B N1B N2B 106.8(7) . . ?
C1B N1B Cu3 132.2(6) . . ?
N2B N1B Cu3 121.0(5) . . ?
C3B N2B N1B 108.4(7) . . ?
C3B N2B Cu1 131.0(6) . . ?
N1B N2B Cu1 120.6(5) . . ?
N1B C1B C2B 110.7(8) . . ?
N1B C1B H1BA 124.7 . . ?
C2B C1B H1BA 124.7 . . ?
C1B C2B C3B 105.3(7) . . ?
C1B C2B H2BA 127.3 . . ?
C3B C2B H2BA 127.3 . . ?
N2B C3B C2B 108.8(8) . . ?
N2B C3B H3BA 125.6 . . ?
C2B C3B H3BA 125.6 . . ?
C1C N1C N2C 106.3(7) . . ?
C1C N1C Cu3 133.2(6) . . ?
N2C N1C Cu3 116.6(6) . . ?
C3C N2C N1C 110.8(8) . . ?
C3C N2C H2CA 124.6 . . ?
N1C N2C H2CA 124.6 . . ?
N1C C1C C2C 111.5(9) . . ?
N1C C1C H1CA 124.2 . . ?
C2C C1C H1CA 124.2 . . ?
C3C C2C C1C 103.7(9) . . ?
C3C C2C H2CB 128.1 . . ?
C1C C2C H2CB 128.1 . . ?
N2C C3C C2C 107.6(9) . . ?
N2C C3C H3CA 126.2 . . ?
C2C C3C H3CA 126.2 . . ?
N2D N1D C1D 105.7(7) . . ?
N2D N1D Cu2 121.2(6) . . ?
C1D N1D Cu2 132.9(7) . . ?
N1D N2D C3D 110.9(8) . . ?
N1D N2D H2DA 124.6 . . ?
C3D N2D H2DA 124.6 . . ?
C2D C1D N1D 107.9(9) . . ?
C2D C1D H1DA 126.1 . . ?
N1D C1D H1DA 126.1 . . ?
C3D C2D C1D 108.1(9) . . ?
C3D C2D H2DB 126.0 . . ?
C1D C2D H2DB 126.0 . . ?
N2D C3D C2D 107.4(9) . . ?
N2D C3D H3DA 126.3 . . ?
C2D C3D H3DA 126.3 . . ?
C1E N1E N2E 109.2(9) . . ?
C1E N1E Cu5 133.2(8) . . ?
N2E N1E Cu5 117.3(6) . . ?
C3E N2E N1E 106.5(8) . . ?
C3E N2E Cu4 135.1(7) . . ?
N1E N2E Cu4 118.4(7) . . ?
N1E C1E C2E 109.7(10) . . ?
N1E C1E H1EA 125.2 . . ?
C2E C1E H1EA 125.2 . . ?
C3E C2E C1E 104.3(11) . . ?
C3E C2E H2EA 127.9 . . ?
C1E C2E H2EA 127.9 . . ?
N2E C3E C2E 110.3(11) . . ?
N2E C3E H3EA 124.9 . . ?
C2E C3E H3EA 124.9 . . ?
C1F N1F N2F 108.0(9) . . ?
C1F N1F Cu5 130.8(8) . . ?
N2F N1F Cu5 121.2(6) . . ?
C3F N2F N1F 107.5(8) . . ?
C3F N2F Cu6 131.4(7) . . ?
N1F N2F Cu6 121.0(7) . . ?
N1F C1F C2F 108.6(11) . . ?
N1F C1F H1FA 125.7 . . ?
C2F C1F H1FA 125.7 . . ?
C1F C2F C3F 106.5(10) . . ?
C1F C2F H2FA 126.7 . . ?
C3F C2F H2FA 126.7 . . ?
N2F C3F C2F 109.3(10) . . ?
N2F C3F H3FA 125.3 . . ?
C2F C3F H3FA 125.3 . . ?
C3G N1G N2G 108.1(8) . . ?
C3G N1G Cu6 131.4(7) . . ?
N2G N1G Cu6 120.3(6) . . ?
C1G N2G N1G 106.8(8) . . ?
C1G N2G Cu4 130.7(7) . . ?
N1G N2G Cu4 121.3(6) . . ?
N2G C1G C2G 109.4(9) . . ?
N2G C1G H1GA 125.3 . . ?
C2G C1G H1GA 125.3 . . ?
C3G C2G C1G 104.9(9) . . ?
C3G C2G H2GA 127.6 . . ?
C1G C2G H2GA 127.6 . . ?
C2G C3G N1G 110.7(10) . . ?
C2G C3G H3GA 124.7 . . ?
N1G C3G H3GA 124.7 . . ?
N2H N1H C1H 113.1(13) . . ?
N2H N1H Cu4 124.7(10) . . ?
C1H N1H Cu4 121.6(12) . . ?
N1H N2H C3H 106.2(17) . . ?
N1H N2H H2HA 126.9 . . ?
C3H N2H H2HA 126.9 . . ?
C2H C1H N1H 115(2) . . ?
C2H C1H H1HA 122.6 . . ?
N1H C1H H1HA 122.6 . . ?
C1H C2H C3H 95(2) . . ?
C1H C2H H2HB 132.3 . . ?
C3H C2H H2HB 132.3 . . ?
N2H C3H C2H 109.6(16) . . ?
N2H C3H H3HA 125.2 . . ?
C2H C3H H3HA 125.2 . . ?
N2I N1I C1I 104.8(9) . . ?
N2I N1I Cu6 120.9(7) . . ?
C1I N1I Cu6 133.8(7) . . ?
N1I N2I C3I 111.8(10) . . ?
N1I N2I H2IA 124.1 . . ?
C3I N2I H2IA 124.1 . . ?
C2I C1I N1I 108.8(10) . . ?
C2I C1I H1IA 125.6 . . ?
N1I C1I H1IA 125.6 . . ?
C3I C2I C1I 108.9(11) . . ?
C3I C2I H2IB 125.6 . . ?
C1I C2I H2IB 125.6 . . ?
C2I C3I N2I 105.7(11) . . ?
C2I C3I H3IA 127.2 . . ?
N2I C3I H3IA 127.2 . . ?
O2 C4 O1 125.6(8) . . ?
O2 C4 C5 118.6(8) . . ?
O1 C4 C5 115.7(7) . . ?
C6 C5 C10 120.0(7) . . ?
C6 C5 C4 119.1(8) . . ?
C10 C5 C4 120.9(7) . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 H6B 119.9 . . ?
C5 C6 H6B 119.9 . . ?
C6 C7 C8 120.8(7) . . ?
C6 C7 S1 120.5(6) . . ?
C8 C7 S1 118.5(6) . . ?
C7 C8 C9 120.1(7) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C10 118.9(7) . . ?
C8 C9 C11 119.1(7) . . ?
C10 C9 C11 122.0(7) . . ?
C5 C10 C9 119.9(8) . . ?
C5 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
O4 C11 O3 125.4(7) . . ?
O4 C11 C9 117.0(6) . . ?
O3 C11 C9 117.6(6) . . ?
C2SA C1SA O1SA 130(2) . . ?
C1SA C2SA H2SA 109.5 . . ?
C1SA C2SA H2SB 109.5 . . ?
H2SA C2SA H2SB 109.5 . . ?
C1SA C2SA H2SC 109.5 . . ?
H2SA C2SA H2SC 109.5 . . ?
H2SB C2SA H2SC 109.5 . . ?
C1SB O1SB C2SB 45.8(12) . . ?
C2SB C1SB O1SB 76.3(18) . . ?
C2SB C1SB H1SB 115.8 . . ?
O1SB C1SB H1SB 115.8 . . ?
C2SB C1SB H1SC 115.8 . . ?
O1SB C1SB H1SC 115.8 . . ?
H1SB C1SB H1SC 112.8 . . ?
C1SB C2SB O1SB 57.8(14) . . ?
C1SB C2SB H2SD 109.5 . . ?
O1SB C2SB H2SD 166.9 . . ?
C1SB C2SB H2SE 109.5 . . ?
O1SB C2SB H2SE 79.9 . . ?
H2SD C2SB H2SE 109.5 . . ?
C1SB C2SB H2SF 109.5 . . ?
O1SB C2SB H2SF 74.6 . . ?
H2SD C2SB H2SF 109.5 . . ?
H2SE C2SB H2SF 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 N1 1.938(7) . ?
Cu1 N2B 1.940(7) . ?
Cu1 O1S 1.984(5) . ?
Cu1 O1 1.985(5) . ?
Cu2 N1A 1.945(8) . ?
Cu2 N2 1.962(7) . ?
Cu2 O1S 1.988(5) . ?
Cu2 N1D 1.997(7) . ?
Cu2 O5 2.344(5) 1_655 ?
Cu3 N1B 1.956(7) . ?
Cu3 N2A 1.969(7) . ?
Cu3 O1S 2.005(5) . ?
Cu3 N1C 2.029(7) . ?
Cu3 O7 2.336(6) 1_655 ?
Cu4 N2E 1.927(9) . ?
Cu4 N2G 1.936(8) . ?
Cu4 N1H 2.008(9) . ?
Cu4 O2S 2.029(6) . ?
Cu5 N1E 1.939(9) . ?
Cu5 N1F 1.940(9) . ?
Cu5 O3 1.972(6) . ?
Cu5 O2S 1.995(6) . ?
Cu6 N1G 1.934(7) . ?
Cu6 N2F 1.937(8) . ?
Cu6 O2S 1.998(7) . ?
Cu6 N1I 2.020(9) . ?
Cu6 O4 2.373(8) 2_667 ?
S1 O7 1.423(6) . ?
S1 O5 1.444(6) . ?
S1 O6 1.446(6) . ?
S1 C7 1.768(8) . ?
O1 C4 1.273(10) . ?
O2 C4 1.224(10) . ?
O3 C11 1.260(9) . ?
O4 C11 1.252(9) . ?
O4 Cu6 2.373(7) 2_667 ?
O5 Cu2 2.344(5) 1_455 ?
O7 Cu3 2.336(6) 1_455 ?
N1 C1 1.325(11) . ?
N1 N2 1.368(9) . ?
N2 C3 1.351(11) . ?
C1 C2 1.381(12) . ?
C1 H1A 0.9500 . ?
C2 C3 1.366(13) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
N1A C1A 1.350(12) . ?
N1A N2A 1.352(10) . ?
N2A C3A 1.346(11) . ?
C1A C2A 1.383(16) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.363(15) . ?
C2A H2AA 0.9500 . ?
C3A H3AA 0.9500 . ?
N1B C1B 1.354(10) . ?
N1B N2B 1.378(9) . ?
N2B C3B 1.355(10) . ?
C1B C2B 1.370(12) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.394(12) . ?
C2B H2BA 0.9500 . ?
C3B H3BA 0.9500 . ?
N1C C1C 1.301(11) . ?
N1C N2C 1.343(10) . ?
N2C C3C 1.338(11) . ?
N2C H2CA 0.8800 . ?
C1C C2C 1.400(13) . ?
C1C H1CA 0.9500 . ?
C2C C3C 1.376(14) . ?
C2C H2CB 0.9500 . ?
C3C H3CA 0.9500 . ?
N1D N2D 1.328(10) . ?
N1D C1D 1.388(11) . ?
N2D C3D 1.336(12) . ?
N2D H2DA 0.8800 . ?
C1D C2D 1.349(14) . ?
C1D H1DA 0.9500 . ?
C2D C3D 1.347(15) . ?
C2D H2DB 0.9500 . ?
C3D H3DA 0.9500 . ?
N1E C1E 1.307(13) . ?
N1E N2E 1.384(11) . ?
N2E C3E 1.353(13) . ?
C1E C2E 1.410(17) . ?
C1E H1EA 0.9500 . ?
C2E C3E 1.375(15) . ?
C2E H2EA 0.9500 . ?
C3E H3EA 0.9500 . ?
N1F C1F 1.353(13) . ?
N1F N2F 1.384(11) . ?
N2F C3F 1.336(13) . ?
C1F C2F 1.369(17) . ?
C1F H1FA 0.9500 . ?
C2F C3F 1.382(14) . ?
C2F H2FA 0.9500 . ?
C3F H3FA 0.9500 . ?
N1G C3G 1.357(11) . ?
N1G N2G 1.371(11) . ?
N2G C1G 1.364(11) . ?
C1G C2G 1.406(14) . ?
C1G H1GA 0.9500 . ?
C2G C3G 1.355(13) . ?
C2G H2GA 0.9500 . ?
C3G H3GA 0.9500 . ?
N1H N2H 1.237(15) . ?
N1H C1H 1.49(2) . ?
N2H C3H 1.45(2) . ?
N2H H2HA 0.8800 . ?
C1H C2H 1.35(2) . ?
C1H H1HA 0.9500 . ?
C2H C3H 1.66(3) . ?
C2H H2HB 0.9500 . ?
C3H H3HA 0.9500 . ?
N1I N2I 1.341(12) . ?
N1I C1I 1.360(13) . ?
N2I C3I 1.344(14) . ?
N2I H2IA 0.8800 . ?
C1I C2I 1.351(16) . ?
C1I H1IA 0.9500 . ?
C2I C3I 1.340(16) . ?
C2I H2IB 0.9500 . ?
C3I H3IA 0.9500 . ?
C4 C5 1.517(11) . ?
C5 C6 1.377(11) . ?
C5 C10 1.396(12) . ?
C6 C7 1.364(10) . ?
C6 H6B 0.9500 . ?
C7 C8 1.384(12) . ?
C8 C9 1.393(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.399(11) . ?
C9 C11 1.516(10) . ?
C10 H10A 0.9500 . ?
O1SA C1SA 1.26(2) . ?
C1SA C2SA 1.24(2) . ?
C2SA H2SA 0.9800 . ?
C2SA H2SB 0.9800 . ?
C2SA H2SC 0.9800 . ?
O1SB C1SB 1.63(3) . ?
O1SB C2SB 1.88(3) . ?
C1SB C2SB 1.38(3) . ?
C1SB H1SB 0.9900 . ?
C1SB H1SC 0.9900 . ?
C2SB H2SD 0.9800 . ?
C2SB H2SE 0.9800 . ?
C2SB H2SF 0.9800 . ?
