#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:32:58 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705342.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_7705342
loop_
_publ_author_name
'Jarrah, Najmeh'
'Troyano, Javier'
'Carné-Sánchez, Arnau'
'Imaz, Inhar'
'Tangestaninejad, Shahram'
'Moghadam, Majid'
'Maspoch, Daniel'
_publ_section_title
;
 Dynamic porous coordination polymers built-up from flexible
 4,4'-dithiodibenzoate and rigid N-based ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13142
_journal_page_last               13151
_journal_paper_doi               10.1039/d0dt02411b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'0.33(C114 H78 Cu6 N6 O24 S12), 0.33(C3 H7 N O)'
_chemical_formula_sum            'C39 H28.33 Cu2 N2.33 O8.33 S4'
_chemical_formula_weight         918.29
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                115.86(5)
_cell_angle_beta                 103.91(5)
_cell_angle_gamma                93.65(5)
_cell_formula_units_Z            3
_cell_length_a                   10.390(6)
_cell_length_b                   21.680(6)
_cell_length_c                   21.910(6)
_cell_measurement_reflns_used    1241
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     4230(4)
_computing_cell_refinement       'xds (Kabsch et al., 2010)'
_computing_data_collection       'Mxcube (Gabadinho et al. 2010)'
_computing_data_reduction        'xds (Kabsch et al., 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.753
_diffrn_measurement_device_type  'Pilatus DECTRIS 6M'
_diffrn_measurement_method       'w/ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82643
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_unetI/netI     0.1583
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.753
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38580
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        29.726
_diffrn_reflns_theta_max         33.813
_diffrn_reflns_theta_min         1.237
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         16297
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1638P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2670
_refine_ls_wR_factor_ref         0.3117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7028
_reflns_number_total             16297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02411b2.cif
_cod_data_source_block           import02
_cod_depositor_comments
'Adding full bibliography for 7705341--7705344.cif.'
_cod_original_cell_volume        4230(3)
_cod_database_code               7705342
_shelx_shelxl_version_number     2018/1
_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_max   0.754
_shelx_estimated_absorpt_t_min   0.727
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C84-C83
 1.395 with sigma of 0.02
 C37-C36
 1.395 with sigma of 0.02
 O1S-C2S
 1.215 with sigma of 0.02
 C36-C37
 1.395 with sigma of 0.02
3. Rigid bond restraints
 C82, C83, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C73, C74, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N81, C82, C83, C84, C85, C86
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: O1S(0.5) N3S(0.5) C2S(0.5) H2S(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5)
 H5SC(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5)
6.a Me refined with riding coordinates:
 C6S(H6SA,H6SB,H6SC)
6.b Aromatic/amide H refined with riding coordinates:
 C2S(H2S), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C16(H16),
 C17(H17), C25(H25), C26(H26), C28(H28), C29(H29), C33(H33), C34(H34), C36(H36),
  C37(H37), C45(H45), C46(H46), C48(H48), C49(H49), C53(H53), C54(H54),
 C56(H56), C57(H57), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C72(H72),
  C73(H73), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83), C84(H84),
 C85(H85), C86(H86)
6.c Idealised Me refined as rotating group:
 C5S(H5SA,H5SB,H5SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.00546(10) 0.31494(5) 1.16229(5) 0.0595(3) Uani 1 1 d . . . . .
Cu2 Cu 0.12480(9) 0.01420(5) 0.49883(6) 0.0601(3) Uani 1 1 d . . . . .
Cu3 Cu -0.77143(10) -0.35551(5) -0.16073(6) 0.0599(3) Uani 1 1 d . . . . .
S10 S 0.1019(2) 0.42783(11) 0.81157(12) 0.0700(6) Uani 1 1 d . . . . .
S11 S -0.0740(2) 0.44649(12) 0.83405(12) 0.0690(6) Uani 1 1 d . . . . .
S30 S -0.2798(3) 0.08970(14) 0.15249(14) 0.0982(10) Uani 1 1 d . . . . .
S31 S -0.4810(3) 0.08551(14) 0.12958(15) 0.0980(9) Uani 1 1 d . . . . .
S50 S -0.8329(3) -0.20125(13) -0.47253(14) 0.0854(8) Uani 1 1 d . . . . .
S51 S 0.3024(3) 0.74640(13) 1.48208(14) 0.0832(8) Uani 1 1 d . . . . .
O1 O 0.1136(6) 0.1086(3) 0.5667(3) 0.0724(17) Uani 1 1 d . . . . .
O1S O 0.3731(17) 0.4003(9) 0.6550(10) 0.121(5) Uiso 0.5 1 d D . P . .
O2 O 0.0972(6) -0.0853(3) 0.4316(3) 0.0722(16) Uani 1 1 d . . . . .
O19 O -0.0077(6) 0.3355(3) 1.0819(3) 0.0646(15) Uani 1 1 d . . . . .
O20 O -0.8160(5) -0.3894(3) -0.0964(3) 0.0642(14) Uani 1 1 d . . . . .
O21 O 0.1825(5) -0.0054(3) 0.5790(3) 0.0722(16) Uani 1 1 d . . . . .
O22 O 0.0259(6) 0.0292(3) 0.4192(3) 0.0817(18) Uani 1 1 d . . . . .
O39 O -0.6977(5) -0.2622(3) -0.0785(3) 0.0660(15) Uani 1 1 d . . . . .
O40 O -0.8931(6) -0.2218(3) -0.0950(3) 0.0674(15) Uani 1 1 d . . . . .
O41 O -0.7631(6) -0.3122(3) -0.2240(3) 0.0686(15) Uani 1 1 d . . . . .
O42 O -0.9820(5) -0.3005(3) -0.2429(3) 0.0697(16) Uani 1 1 d . . . . .
O59 O -0.1161(6) 0.4384(3) 1.2455(3) 0.0700(16) Uani 1 1 d . . . . .
O60 O 0.0838(5) 0.4132(3) 1.2308(3) 0.0657(15) Uani 1 1 d . . . . .
N3S N 0.3761(17) 0.2830(9) 0.5845(10) 0.091(5) Uiso 0.5 1 d . . P . .
N61 N 0.1958(7) 0.2802(4) 1.1603(4) 0.0671(19) Uani 1 1 d . . . . .
N71 N 0.3191(7) 0.0449(4) 0.4892(5) 0.078(2) Uani 1 1 d . U . . .
N81 N -0.5828(8) -0.3946(4) -0.1569(5) 0.074(2) Uani 1 1 d . U . . .
C2S C 0.333(2) 0.3464(12) 0.5960(12) 0.110(7) Uiso 0.5 1 d D . P . .
H2S H 0.270214 0.348251 0.557511 0.132 Uiso 0.5 1 calc R . P . .
C3 C 0.0178(8) 0.1262(4) 0.5887(5) 0.067(2) Uani 1 1 d . . . . .
C4 C 0.0300(7) 0.2001(4) 0.6432(5) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.1517(9) 0.2459(5) 0.6651(5) 0.080(3) Uani 1 1 d . . . . .
H5 H 0.222028 0.230366 0.644852 0.096 Uiso 1 1 calc R . . . .
C5S C 0.317(2) 0.2261(10) 0.5185(11) 0.088(6) Uiso 0.5 1 d . . P . .
H5SA H 0.371240 0.189524 0.512115 0.132 Uiso 0.5 1 calc GR . P . .
H5SB H 0.313458 0.240366 0.481498 0.132 Uiso 0.5 1 calc GR . P . .
H5SC H 0.225583 0.208137 0.515218 0.132 Uiso 0.5 1 calc GR . P . .
C6 C 0.1687(9) 0.3141(4) 0.7166(5) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.252399 0.344659 0.731547 0.097 Uiso 1 1 calc R . . . .
C6S C 0.483(2) 0.2774(13) 0.6470(13) 0.112(8) Uiso 0.5 1 d . . P . .
H6SA H 0.512750 0.323262 0.689212 0.167 Uiso 0.5 1 calc R . P . .
H6SB H 0.441505 0.243720 0.658571 0.167 Uiso 0.5 1 calc R . P . .
H6SC H 0.561787 0.261745 0.631536 0.167 Uiso 0.5 1 calc R . P . .
C7 C 0.0688(8) 0.3401(4) 0.7476(5) 0.062(2) Uani 1 1 d . . . . .
C8 C -0.0578(8) 0.2912(5) 0.7224(5) 0.069(2) Uani 1 1 d . . . . .
H8 H -0.130419 0.305564 0.741155 0.083 Uiso 1 1 calc R . . . .
C9 C -0.0704(8) 0.2238(5) 0.6709(5) 0.068(2) Uani 1 1 d . . . . .
H9 H -0.153832 0.192367 0.653977 0.081 Uiso 1 1 calc R . . . .
C12 C -0.0755(8) 0.4201(4) 0.9005(4) 0.0538(19) Uani 1 1 d . . . . .
C13 C 0.0082(8) 0.3802(5) 0.9176(4) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.071915 0.364132 0.892372 0.077 Uiso 1 1 calc R . . . .
C14 C 0.0032(8) 0.3627(4) 0.9697(4) 0.060(2) Uani 1 1 d . . . . .
H14 H 0.061323 0.333660 0.979048 0.072 Uiso 1 1 calc R . . . .
C15 C -0.0868(8) 0.3869(4) 1.0099(5) 0.062(2) Uani 1 1 d . . . . .
C16 C -0.1741(8) 0.4280(5) 0.9916(5) 0.066(2) Uani 1 1 d . . . . .
H16 H -0.238760 0.443466 1.016397 0.079 Uiso 1 1 calc R . . . .
C17 C -0.1685(8) 0.4461(5) 0.9395(4) 0.065(2) Uani 1 1 d . . . . .
H17 H -0.225440 0.475292 0.929660 0.078 Uiso 1 1 calc R . . . .
C18 C -0.0954(8) 0.3698(4) 1.0670(5) 0.062(2) Uani 1 1 d . . . . .
C23 C -0.0965(9) 0.0262(4) 0.3986(5) 0.068(2) Uani 1 1 d . . . . .
C24 C -0.1476(9) 0.0386(4) 0.3365(5) 0.063(2) Uani 1 1 d . . . . .
C25 C -0.0564(10) 0.0654(5) 0.3116(6) 0.088(3) Uani 1 1 d . . . . .
H25 H 0.038031 0.073382 0.333476 0.105 Uiso 1 1 calc R . . . .
C26 C -0.1019(13) 0.0797(6) 0.2573(6) 0.097(3) Uani 1 1 d . . . . .
H26 H -0.039176 0.096774 0.240424 0.117 Uiso 1 1 calc R . . . .
C27 C -0.2424(11) 0.0695(5) 0.2249(5) 0.080(3) Uani 1 1 d . . . . .
C28 C -0.3314(11) 0.0449(5) 0.2489(5) 0.084(3) Uani 1 1 d . . . . .
H28 H -0.426030 0.038304 0.228277 0.100 Uiso 1 1 calc R . . . .
C29 C -0.2813(9) 0.0297(4) 0.3045(5) 0.069(2) Uani 1 1 d . . . . .
H29 H -0.344115 0.011967 0.320833 0.083 Uiso 1 1 calc R . . . .
C32 C -0.5560(12) -0.0051(5) 0.0727(5) 0.078(3) Uani 1 1 d . . . . .
C33 C -0.4916(11) -0.0579(5) 0.0592(5) 0.082(3) Uani 1 1 d . . . . .
H33 H -0.396867 -0.048509 0.081042 0.098 Uiso 1 1 calc R . . . .
C34 C -0.5560(9) -0.1253(4) 0.0151(5) 0.066(2) Uani 1 1 d . . . . .
H34 H -0.505967 -0.161915 0.005229 0.079 Uiso 1 1 calc R . . . .
C35 C -0.6945(9) -0.1404(5) -0.0153(5) 0.070(2) Uani 1 1 d . . . . .
C36 C -0.7640(10) -0.0869(4) -0.0027(5) 0.074(2) Uani 1 1 d D . . . .
H36 H -0.859159 -0.096184 -0.023211 0.089 Uiso 1 1 calc R . . . .
C37 C -0.6920(11) -0.0175(5) 0.0415(5) 0.087(3) Uani 1 1 d D . . . .
H37 H -0.738187 0.020448 0.049479 0.104 Uiso 1 1 calc R . . . .
C38 C -0.7678(10) -0.2140(4) -0.0679(4) 0.061(2) Uani 1 1 d . . . . .
C43 C -0.8683(9) -0.2969(5) -0.2544(5) 0.065(2) Uani 1 1 d . . . . .
C44 C -0.8569(9) -0.2745(5) -0.3083(5) 0.064(2) Uani 1 1 d . . . . .
C45 C -0.7292(9) -0.2512(5) -0.3107(5) 0.077(3) Uani 1 1 d . . . . .
H45 H -0.648455 -0.249868 -0.278220 0.093 Uiso 1 1 calc R . . . .
C46 C -0.7246(11) -0.2303(5) -0.3621(5) 0.079(3) Uani 1 1 d . . . . .
H46 H -0.639107 -0.214963 -0.364510 0.095 Uiso 1 1 calc R . . . .
C47 C -0.8384(9) -0.2311(4) -0.4087(5) 0.062(2) Uani 1 1 d . . . . .
C48 C -0.9609(10) -0.2530(5) -0.4059(6) 0.083(3) Uani 1 1 d . . . . .
H48 H -1.040457 -0.254813 -0.439474 0.099 Uiso 1 1 calc R . . . .
C49 C -0.9718(10) -0.2728(6) -0.3546(5) 0.084(3) Uani 1 1 d . . . . .
H49 H -1.058407 -0.285141 -0.351344 0.100 Uiso 1 1 calc R . . . .
C52 C 0.2114(9) 0.6602(4) 1.4211(5) 0.066(2) Uani 1 1 d . . . . .
C53 C 0.2829(11) 0.6126(5) 1.3875(5) 0.082(3) Uani 1 1 d . . . . .
H53 H 0.377913 0.625990 1.399150 0.099 Uiso 1 1 calc R . . . .
C54 C 0.2194(9) 0.5448(5) 1.3366(5) 0.074(3) Uani 1 1 d . . . . .
H54 H 0.271494 0.512539 1.314048 0.089 Uiso 1 1 calc R . . . .
C55 C 0.0817(8) 0.5241(5) 1.3187(4) 0.061(2) Uani 1 1 d . . . . .
C56 C 0.0063(9) 0.5734(4) 1.3535(5) 0.067(2) Uani 1 1 d . . . . .
H56 H -0.088928 0.560545 1.341540 0.080 Uiso 1 1 calc R . . . .
C57 C 0.0723(10) 0.6400(5) 1.4047(5) 0.074(3) Uani 1 1 d . . . . .
H57 H 0.022276 0.672534 1.429019 0.089 Uiso 1 1 calc R . . . .
C58 C 0.0101(9) 0.4517(4) 1.2599(4) 0.061(2) Uani 1 1 d . . . . .
C62 C 0.3024(11) 0.3149(6) 1.2119(6) 0.090(3) Uani 1 1 d . . . . .
H62 H 0.294684 0.353658 1.252809 0.108 Uiso 1 1 calc R . . . .
C63 C 0.4376(10) 0.2978(6) 1.2111(7) 0.097(3) Uani 1 1 d . . . . .
H63 H 0.516439 0.321677 1.250565 0.116 Uiso 1 1 calc R . . . .
C64 C 0.4381(12) 0.2442(6) 1.1479(8) 0.111(4) Uani 1 1 d . . . . .
H64 H 0.522539 0.233710 1.141132 0.133 Uiso 1 1 calc R . . . .
C65 C 0.3237(12) 0.2053(6) 1.0945(7) 0.106(4) Uani 1 1 d . . . . .
H65 H 0.325872 0.164680 1.053615 0.127 Uiso 1 1 calc R . . . .
C66 C 0.2042(10) 0.2269(6) 1.1020(6) 0.086(3) Uani 1 1 d . . . . .
H66 H 0.123983 0.202511 1.063504 0.103 Uiso 1 1 calc R . . . .
C72 C 0.4287(11) 0.0754(5) 0.5437(8) 0.101(3) Uani 1 1 d . U . . .
H72 H 0.423176 0.082672 0.588874 0.121 Uiso 1 1 calc R . . . .
C73 C 0.5508(11) 0.0974(6) 0.5388(10) 0.150(5) Uani 1 1 d . U . . .
H73 H 0.625056 0.123334 0.580418 0.180 Uiso 1 1 calc R . . . .
C74 C 0.5636(13) 0.0828(8) 0.4780(12) 0.150(6) Uani 1 1 d . U . . .
H74 H 0.649964 0.093316 0.473547 0.180 Uiso 1 1 calc R . . . .
C75 C 0.4526(17) 0.0517(9) 0.4188(11) 0.164(6) Uani 1 1 d . U . . .
H75 H 0.459146 0.043674 0.373556 0.197 Uiso 1 1 calc R . . . .
C76 C 0.3340(13) 0.0328(7) 0.4270(8) 0.124(4) Uani 1 1 d . U . . .
H76 H 0.257480 0.009790 0.385960 0.149 Uiso 1 1 calc R . . . .
C82 C -0.4759(13) -0.3583(8) -0.1032(9) 0.129(5) Uani 1 1 d . U . . .
H82 H -0.482010 -0.315433 -0.066093 0.155 Uiso 1 1 calc R . . . .
C83 C -0.3514(13) -0.3807(9) -0.0985(10) 0.173(7) Uani 1 1 d D U . . .
H83 H -0.279833 -0.355191 -0.055504 0.208 Uiso 1 1 calc R . . . .
C84 C -0.3286(13) -0.4349(7) -0.1501(9) 0.139(6) Uani 1 1 d D U . . .
H84 H -0.241740 -0.445266 -0.151912 0.167 Uiso 1 1 calc R . . . .
C85 C -0.4497(14) -0.4751(7) -0.2020(9) 0.126(4) Uani 1 1 d . U . . .
H85 H -0.447474 -0.519596 -0.238003 0.151 Uiso 1 1 calc R . . . .
C86 C -0.5716(12) -0.4542(6) -0.2042(8) 0.121(4) Uani 1 1 d . U . . .
H86 H -0.649924 -0.484374 -0.241362 0.145 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 0.0052 0.0023 '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 0.2557 1.6823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1566 0.1676 '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
O19 Cu1 Cu3 84.34(17) . 2_456 ?
O19 Cu1 O42 168.1(2) . 2_456 ?
O19 Cu1 N61 94.3(3) . . ?
O40 Cu1 Cu3 84.14(18) 2_456 2_456 ?
O40 Cu1 O19 89.0(2) 2_456 . ?
O40 Cu1 O42 89.7(2) 2_456 2_456 ?
O40 Cu1 N61 94.8(3) 2_456 . ?
O42 Cu1 Cu3 83.75(16) 2_456 2_456 ?
O42 Cu1 N61 97.6(3) 2_456 . ?
O60 Cu1 Cu3 84.81(17) . 2_456 ?
O60 Cu1 O19 91.1(2) . . ?
O60 Cu1 O40 168.9(2) . 2_456 ?
O60 Cu1 O42 87.9(2) . 2_456 ?
O60 Cu1 N61 96.2(3) . . ?
N61 Cu1 Cu3 178.4(2) . 2_456 ?
O1 Cu2 Cu2 81.89(17) . 2_556 ?
O1 Cu2 O22 90.2(3) . . ?
O1 Cu2 N71 95.6(3) . . ?
O2 Cu2 Cu2 85.96(17) . 2_556 ?
O2 Cu2 O1 167.8(2) . . ?
O2 Cu2 O22 88.3(3) . . ?
O2 Cu2 N71 96.5(3) . . ?
O21 Cu2 Cu2 86.46(16) . 2_556 ?
O21 Cu2 O1 88.0(3) . . ?
O21 Cu2 O2 90.8(3) . . ?
O21 Cu2 O22 167.2(2) . . ?
O21 Cu2 N71 100.7(3) . . ?
O22 Cu2 Cu2 80.74(17) . 2_556 ?
O22 Cu2 N71 92.1(3) . . ?
N71 Cu2 Cu2 172.3(2) . 2_556 ?
O20 Cu3 Cu1 83.26(16) . 2_456 ?
O20 Cu3 O41 167.3(2) . . ?
O20 Cu3 N81 92.8(2) . . ?
O39 Cu3 Cu1 84.23(18) . 2_456 ?
O39 Cu3 O20 89.0(2) . . ?
O39 Cu3 O41 88.4(2) . . ?
O39 Cu3 N81 97.3(3) . . ?
O41 Cu3 Cu1 84.11(17) . 2_456 ?
O41 Cu3 N81 99.9(3) . . ?
O59 Cu3 Cu1 82.16(18) 2_456 2_456 ?
O59 Cu3 O20 92.5(2) 2_456 . ?
O59 Cu3 O39 166.1(2) 2_456 . ?
O59 Cu3 O41 87.2(2) 2_456 . ?
O59 Cu3 N81 96.5(3) 2_456 . ?
N81 Cu3 Cu1 175.73(18) . 2_456 ?
C7 S10 S11 105.8(3) . . ?
C12 S11 S10 105.4(3) . . ?
C27 S30 S31 103.1(4) . . ?
C32 S31 S30 105.5(4) . . ?
C47 S50 S51 102.0(3) . 1_443 ?
C52 S51 S50 105.6(3) . 1_667 ?
C3 O1 Cu2 126.8(5) . . ?
C3 O2 Cu2 120.4(5) 2_556 . ?
C18 O19 Cu1 120.9(5) . . ?
C18 O20 Cu3 122.6(6) 2_456 . ?
C23 O21 Cu2 120.6(6) 2_556 . ?
C23 O22 Cu2 127.2(6) . . ?
C38 O39 Cu3 120.0(6) . . ?
C38 O40 Cu1 121.5(6) . 2_456 ?
C43 O41 Cu3 121.3(5) . . ?
C43 O42 Cu1 122.1(6) . 2_456 ?
C58 O59 Cu3 122.3(5) . 2_456 ?
C58 O60 Cu1 119.1(5) . . ?
C2S N3S C6S 120.8(18) . . ?
C5S N3S C2S 116.9(18) . . ?
C5S N3S C6S 122.2(17) . . ?
C62 N61 Cu1 120.4(7) . . ?
C62 N61 C66 119.7(9) . . ?
C66 N61 Cu1 119.6(7) . . ?
C72 N71 Cu2 122.8(7) . . ?
C72 N71 C76 115.8(10) . . ?
C76 N71 Cu2 121.4(8) . . ?
C82 N81 Cu3 119.6(8) . . ?
C86 N81 Cu3 123.5(8) . . ?
C86 N81 C82 116.9(11) . . ?
O1S C2S N3S 122(2) . . ?
O1 C3 O2 124.9(8) . 2_556 ?
O1 C3 C4 119.3(7) . . ?
O2 C3 C4 115.8(7) 2_556 . ?
C5 C4 C3 117.3(7) . . ?
C9 C4 C3 123.2(7) . . ?
C9 C4 C5 119.4(8) . . ?
C6 C5 C4 119.3(8) . . ?
C5 C6 C7 122.9(8) . . ?
C6 C7 S10 118.6(6) . . ?
C6 C7 C8 116.3(8) . . ?
C8 C7 S10 125.1(6) . . ?
C9 C8 C7 118.8(7) . . ?
C4 C9 C8 123.2(8) . . ?
C13 C12 S11 125.0(6) . . ?
C13 C12 C17 119.3(7) . . ?
C17 C12 S11 115.7(6) . . ?
C14 C13 C12 122.1(8) . . ?
C13 C14 C15 120.9(8) . . ?
C14 C15 C16 116.8(8) . . ?
C14 C15 C18 123.0(8) . . ?
C16 C15 C18 120.2(7) . . ?
C17 C16 C15 122.3(8) . . ?
C16 C17 C12 118.5(8) . . ?
O19 C18 C15 115.5(7) . . ?
O20 C18 O19 125.9(8) 2_456 . ?
O20 C18 C15 118.6(8) 2_456 . ?
O21 C23 C24 117.7(8) 2_556 . ?
O22 C23 O21 124.5(9) . 2_556 ?
O22 C23 C24 117.2(7) . . ?
C25 C24 C23 120.1(9) . . ?
C29 C24 C23 122.6(7) . . ?
C29 C24 C25 117.2(9) . . ?
C26 C25 C24 120.6(10) . . ?
C25 C26 C27 120.6(10) . . ?
C26 C27 S30 113.1(7) . . ?
C28 C27 S30 127.4(9) . . ?
C28 C27 C26 119.5(10) . . ?
C27 C28 C29 118.5(10) . . ?
C24 C29 C28 123.6(8) . . ?
C33 C32 S31 126.0(9) . . ?
C33 C32 C37 119.7(10) . . ?
C37 C32 S31 114.3(8) . . ?
C32 C33 C34 122.4(10) . . ?
C33 C34 C35 119.7(9) . . ?
C34 C35 C38 121.0(8) . . ?
C36 C35 C34 119.3(9) . . ?
C36 C35 C38 119.4(9) . . ?
C35 C36 C37 118.9(9) . . ?
C32 C37 C36 119.9(9) . . ?
O39 C38 C35 116.9(8) . . ?
O40 C38 O39 126.8(8) . . ?
O40 C38 C35 116.2(8) . . ?
O41 C43 C44 117.3(7) . . ?
O42 C43 O41 125.1(8) . . ?
O42 C43 C44 117.6(8) . . ?
C45 C44 C43 120.7(8) . . ?
C49 C44 C43 120.2(8) . . ?
C49 C44 C45 119.0(8) . . ?
C46 C45 C44 118.2(9) . . ?
C47 C46 C45 122.1(8) . . ?
C46 C47 S50 122.2(6) . . ?
C48 C47 S50 118.2(7) . . ?
C48 C47 C46 119.6(8) . . ?
C47 C48 C49 120.9(9) . . ?
C44 C49 C48 120.1(8) . . ?
C53 C52 S51 117.2(7) . . ?
C53 C52 C57 119.2(9) . . ?
C57 C52 S51 123.6(7) . . ?
C52 C53 C54 121.3(9) . . ?
C55 C54 C53 120.6(9) . . ?
C54 C55 C56 118.5(8) . . ?
C54 C55 C58 121.0(8) . . ?
C56 C55 C58 120.3(8) . . ?
C57 C56 C55 119.7(8) . . ?
C56 C57 C52 120.7(8) . . ?
O59 C58 C55 116.6(7) . . ?
O60 C58 O59 127.7(8) . . ?
O60 C58 C55 115.7(8) . . ?
N61 C62 C63 123.1(11) . . ?
C64 C63 C62 113.4(11) . . ?
C65 C64 C63 123.1(10) . . ?
C64 C65 C66 117.3(11) . . ?
N61 C66 C65 123.1(11) . . ?
N71 C72 C73 123.5(14) . . ?
C74 C73 C72 119.3(16) . . ?
C73 C74 C75 120.0(11) . . ?
C76 C75 C74 118.0(16) . . ?
N71 C76 C75 123.1(16) . . ?
N81 C82 C83 121.9(14) . . ?
C84 C83 C82 123.7(15) . . ?
C83 C84 C85 110.5(12) . . ?
C86 C85 C84 123.9(13) . . ?
N81 C86 C85 121.6(13) . . ?
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 Cu3 2.635(2) 2_456 ?
Cu1 O19 1.975(6) . ?
Cu1 O40 1.971(6) 2_456 ?
Cu1 O42 1.990(5) 2_456 ?
Cu1 O60 1.964(6) . ?
Cu1 N61 2.164(7) . ?
Cu2 Cu2 2.645(2) 2_556 ?
Cu2 O1 1.968(6) . ?
Cu2 O2 1.963(6) . ?
Cu2 O21 1.950(6) . ?
Cu2 O22 1.970(7) . ?
Cu2 N71 2.173(7) . ?
Cu3 O20 1.978(5) . ?
Cu3 O39 1.971(6) . ?
Cu3 O41 1.998(6) . ?
Cu3 O59 1.954(6) 2_456 ?
Cu3 N81 2.182(7) . ?
S10 S11 2.024(3) . ?
S10 C7 1.749(9) . ?
S11 C12 1.784(8) . ?
S30 S31 2.015(5) . ?
S30 C27 1.786(11) . ?
S31 C32 1.794(10) . ?
S50 S51 2.036(4) 1_443 ?
S50 C47 1.789(8) . ?
S51 C52 1.779(9) . ?
O1 C3 1.219(9) . ?
O1S C2S 1.255(16) . ?
O2 C3 1.294(9) 2_556 ?
O19 C18 1.282(10) . ?
O20 C18 1.241(9) 2_456 ?
O21 C23 1.263(9) 2_556 ?
O22 C23 1.231(10) . ?
O39 C38 1.283(10) . ?
O40 C38 1.260(10) . ?
O41 C43 1.279(10) . ?
O42 C43 1.270(9) . ?
O59 C58 1.256(10) . ?
O60 C58 1.242(9) . ?
N3S C2S 1.41(3) . ?
N3S C5S 1.38(2) . ?
N3S C6S 1.60(3) . ?
N61 C62 1.273(12) . ?
N61 C66 1.324(12) . ?
N71 C72 1.312(14) . ?
N71 C76 1.321(13) . ?
N81 C82 1.300(15) . ?
N81 C86 1.291(13) . ?
C3 C4 1.497(11) . ?
C4 C5 1.396(11) . ?
C4 C9 1.349(11) . ?
C5 C6 1.380(12) . ?
C6 C7 1.391(11) . ?
C7 C8 1.457(11) . ?
C8 C9 1.376(11) . ?
C12 C13 1.368(11) . ?
C12 C17 1.425(10) . ?
C13 C14 1.361(11) . ?
C14 C15 1.408(10) . ?
C15 C16 1.420(12) . ?
C15 C18 1.471(12) . ?
C16 C17 1.372(11) . ?
C23 C24 1.480(12) . ?
C24 C25 1.410(11) . ?
C24 C29 1.356(12) . ?
C25 C26 1.345(14) . ?
C26 C27 1.418(15) . ?
C27 C28 1.353(12) . ?
C28 C29 1.390(12) . ?
C32 C33 1.322(13) . ?
C32 C37 1.364(14) . ?
C33 C34 1.360(12) . ?
C34 C35 1.383(12) . ?
C35 C36 1.365(12) . ?
C35 C38 1.508(12) . ?
C36 C37 1.414(10) . ?
C43 C44 1.484(11) . ?
C44 C45 1.411(11) . ?
C44 C49 1.383(12) . ?
C45 C46 1.394(12) . ?
C46 C47 1.358(13) . ?
C47 C48 1.354(12) . ?
C48 C49 1.393(12) . ?
C52 C53 1.361(12) . ?
C52 C57 1.394(12) . ?
C53 C54 1.389(13) . ?
C54 C55 1.378(12) . ?
C55 C56 1.421(11) . ?
C55 C58 1.516(12) . ?
C56 C57 1.381(12) . ?
C62 C63 1.478(14) . ?
C63 C64 1.366(15) . ?
C64 C65 1.355(16) . ?
C65 C66 1.376(14) . ?
C72 C73 1.372(15) . ?
C73 C74 1.27(2) . ?
C74 C75 1.37(2) . ?
C75 C76 1.350(16) . ?
C82 C83 1.407(18) . ?
C83 C84 1.311(15) . ?
C84 C85 1.39(2) . ?
C85 C86 1.369(16) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.797 -0.895 -0.743 1705.9 369.4 '12 DMF'
