#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:22:14 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/76/7057656.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_7057656
loop_
_publ_author_name
'Roy, Sourav'
'Halder, Soumi'
'Drew, Michael G. B.'
'Ray, Partha Pratim'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 Unprecedented photosensitivity of heterotrimetallic
 copper(ii)/sodium/mercury(ii) coordination polymer based thin film
 semiconductor device
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15295
_journal_paper_doi               10.1039/C8NJ02261E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C40 H40 Cl2 Cu2 Hg N6 Na2 O8 S2'
_chemical_formula_weight         1241.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P -2bc -2c'
_space_group_name_H-M_alt        'P c 21 b'
_symmetry_space_group_name_Hall  'P -2bc -2c'
_symmetry_space_group_name_H-M   'P c 21 b'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-05 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6601(15)
_cell_length_b                   16.2779(14)
_cell_length_c                   22.668(3)
_cell_measurement_reflns_used    31091
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.380
_cell_volume                     4671.4(9)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_publication_material
'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31091
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.380
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    4.459
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0848
_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)+(0.1114P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2351
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4517
_reflns_number_total             9088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02261e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7057656.cif.'
_cod_database_code               7057656
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, y+1/2, -z+1/2'
'-x, y, z+1/2'
'-x, 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_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
Hg1 Hg 0.08299(6) 1.00017(8) 0.09822(3) 0.0575(3) Uani 1 1 d . . . . .
Cu1 Cu 0.4061(2) 0.72617(14) 0.95392(11) 0.0500(6) Uani 1 1 d . . . . .
Na1 Na 0.6408(7) 0.6714(5) 0.8905(3) 0.056(2) Uani 1 1 d . . . . .
Cu3 Cu 0.3827(2) 0.69344(15) 0.68660(10) 0.0502(6) Uani 1 1 d . . . . .
Na2 Na 0.6361(8) 0.7299(5) 0.7348(4) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.2273(18) 1.195(2) 0.1905(7) 0.089(8) Uani 1 1 d . . . . .
C1 C 0.155(3) 1.141(3) 0.1901(16) 0.125(15) Uani 1 1 d . . . . .
S1 S 0.0400(6) 1.0982(5) 0.1835(3) 0.086(2) Uani 1 1 d . . . . .
N2 N 0.235(3) 0.8299(16) 0.2005(12) 0.102(10) Uani 1 1 d . . . . .
C2 C 0.157(3) 0.8435(17) 0.1773(12) 0.078(8) Uani 1 1 d . . . . .
S2 S 0.0380(7) 0.8624(5) 0.1426(5) 0.110(3) Uani 1 1 d . . . . .
Cl1 Cl -0.0409(8) 1.0387(6) 0.0159(4) 0.139(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2668(4) 1.0240(3) 0.0675(2) 0.0573(13) Uani 1 1 d . . . . .
O11 O 0.4600(12) 0.6619(8) 0.8876(6) 0.054(3) Uani 1 1 d . . . . .
C12 C 0.4059(18) 0.6130(10) 0.8539(11) 0.059(6) Uani 1 1 d . . . . .
C13 C 0.463(2) 0.5681(12) 0.8089(8) 0.055(6) Uani 1 1 d . . . . .
C14 C 0.402(3) 0.5137(12) 0.7724(9) 0.090(10) Uani 1 1 d . . . . .
H14 H 0.438187 0.480477 0.745885 0.108 Uiso 1 1 calc R U . . .
C15 C 0.2969(18) 0.5076(15) 0.7738(9) 0.060(5) Uani 1 1 d . . . . .
H15 H 0.260166 0.472576 0.748674 0.072 Uiso 1 1 calc R U . . .
C16 C 0.250(2) 0.5528(13) 0.8118(10) 0.067(6) Uani 1 1 d . . . . .
H16 H 0.176276 0.551899 0.810329 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2940(18) 0.6036(10) 0.8553(9) 0.052(5) Uani 1 1 d . . . . .
C18 C 0.227(2) 0.6544(16) 0.8911(10) 0.066(7) Uani 1 1 d . . . . .
H18 H 0.154922 0.650199 0.883931 0.079 Uiso 1 1 calc R U . . .
N19 N 0.2550(14) 0.7052(10) 0.9321(8) 0.056(4) Uani 1 1 d . . . . .
C20 C 0.1659(19) 0.7440(16) 0.9591(10) 0.071(7) Uani 1 1 d . . . . .
H20A H 0.128839 0.703565 0.982737 0.085 Uiso 1 1 calc R U . . .
H20B H 0.118059 0.762093 0.928311 0.085 Uiso 1 1 calc R U . . .
C21 C 0.193(3) 0.8190(18) 0.9990(13) 0.098(10) Uani 1 1 d . . . . .
H21A H 0.221067 0.862510 0.974373 0.117 Uiso 1 1 calc R U . . .
H21B H 0.127957 0.839204 1.016566 0.117 Uiso 1 1 calc R U . . .
C22 C 0.260(2) 0.8041(19) 1.0412(16) 0.098(11) Uani 1 1 d . . . . .
H22A H 0.236357 0.755401 1.061964 0.117 Uiso 1 1 calc R U . . .
H22B H 0.256822 0.849399 1.068942 0.117 Uiso 1 1 calc R U . . .
N23 N 0.3740(18) 0.7913(10) 1.0257(8) 0.063(5) Uani 1 1 d . . . . .
C24 C 0.443(2) 0.8244(12) 1.0574(9) 0.055(6) Uani 1 1 d . . . . .
H24 H 0.416361 0.851814 1.090317 0.066 Uiso 1 1 calc R U . . .
C25 C 0.552(3) 0.8266(12) 1.0513(9) 0.075(8) Uani 1 1 d . . . . .
C26 C 0.619(3) 0.8661(19) 1.0928(12) 0.084(8) Uani 1 1 d . U . . .
H26 H 0.585550 0.890776 1.124856 0.101 Uiso 1 1 calc R U . . .
C27 C 0.733(3) 0.872(2) 1.0908(13) 0.093(9) Uani 1 1 d . U . . .
H27 H 0.772550 0.897615 1.120300 0.112 Uiso 1 1 calc R U . . .
C28 C 0.779(2) 0.8365(12) 1.0401(11) 0.068(7) Uani 1 1 d . . . . .
H28 H 0.851403 0.843469 1.033975 0.082 Uiso 1 1 calc R U . . .
C29 C 0.7230(18) 0.7922(11) 0.9999(8) 0.049(5) Uani 1 1 d . . . . .
C30 C 0.613(2) 0.7880(12) 1.0042(8) 0.066(7) Uani 1 1 d . . . . .
O31 O 0.5558(12) 0.7447(8) 0.9635(5) 0.054(4) Uani 1 1 d . . . . .
O41 O 0.5270(11) 0.6653(7) 0.6657(5) 0.042(3) Uani 1 1 d . . . . .
C42 C 0.5592(15) 0.6240(10) 0.6215(8) 0.041(4) Uani 1 1 d . . . . .
C43 C 0.6746(18) 0.6065(13) 0.6155(9) 0.052(5) Uani 1 1 d . . . . .
C44 C 0.7071(18) 0.5657(14) 0.5681(10) 0.060(6) Uani 1 1 d . . . . .
H44 H 0.778524 0.552491 0.566796 0.072 Uiso 1 1 calc R U . . .
C45 C 0.651(2) 0.5424(15) 0.5237(11) 0.075(7) Uani 1 1 d . . . . .
H45 H 0.683164 0.517732 0.491323 0.090 Uiso 1 1 calc R U . . .
C46 C 0.540(2) 0.5548(11) 0.5247(8) 0.056(6) Uani 1 1 d . . . . .
H46 H 0.498068 0.535218 0.494232 0.067 Uiso 1 1 calc R U . . .
C47 C 0.4956(19) 0.5968(11) 0.5723(9) 0.054(5) Uani 1 1 d . . . . .
C48 C 0.3830(17) 0.6068(11) 0.5736(10) 0.051(5) Uani 1 1 d . . . . .
H48 H 0.346716 0.589919 0.540060 0.061 Uiso 1 1 calc R U . . .
N49 N 0.3261(12) 0.6365(11) 0.6158(8) 0.056(4) Uani 1 1 d D . . . .
C50A C 0.2148(13) 0.629(2) 0.6035(11) 0.094(10) Uani 0.38(4) 1 d D . P A 1
H50A H 0.195456 0.572127 0.611849 0.113 Uiso 0.38(4) 1 calc R U P A 1
H50B H 0.205633 0.636705 0.561467 0.113 Uiso 0.38(4) 1 calc R U P A 1
C51A C 0.134(5) 0.683(4) 0.6347(14) 0.087(11) Uani 0.38(4) 1 d D U P A 1
H51A H 0.063766 0.663258 0.626014 0.104 Uiso 0.38(4) 1 calc R U P A 1
H51B H 0.139551 0.738627 0.618820 0.104 Uiso 0.38(4) 1 calc R U P A 1
C52A C 0.148(2) 0.6875(18) 0.7026(10) 0.106(12) Uani 0.38(4) 1 d D . P A 1
H52A H 0.091079 0.720033 0.719016 0.128 Uiso 0.38(4) 1 calc R U P A 1
H52B H 0.141799 0.632361 0.718438 0.128 Uiso 0.38(4) 1 calc R U P A 1
C50B C 0.2148(13) 0.629(2) 0.6035(11) 0.094(10) Uani 0.62(4) 1 d D . P A 2
H50C H 0.203672 0.582760 0.576933 0.113 Uiso 0.62(4) 1 calc R U P A 2
H50D H 0.189958 0.678042 0.584115 0.113 Uiso 0.62(4) 1 calc R U P A 2
C51B C 0.150(4) 0.615(2) 0.6610(15) 0.087(11) Uani 0.62(4) 1 d D U P A 2
H51C H 0.077955 0.600934 0.650340 0.104 Uiso 0.62(4) 1 calc R U P A 2
H51D H 0.179395 0.567730 0.681820 0.104 Uiso 0.62(4) 1 calc R U P A 2
C52B C 0.148(2) 0.6875(18) 0.7026(10) 0.106(12) Uani 0.62(4) 1 d D . P A 2
H52C H 0.108487 0.731013 0.683531 0.128 Uiso 0.62(4) 1 calc R U P A 2
H52D H 0.108742 0.671445 0.737445 0.128 Uiso 0.62(4) 1 calc R U P A 2
N53 N 0.2471(17) 0.7219(12) 0.7220(8) 0.061(5) Uani 1 1 d D . . . .
C54 C 0.240(3) 0.7706(16) 0.7662(14) 0.112(15) Uani 1 1 d . . . . .
H54 H 0.170972 0.780096 0.778643 0.134 Uiso 1 1 calc R U . . .
C55 C 0.3165(14) 0.8121(10) 0.7992(8) 0.082(9) Uani 1 1 d G . . . .
C56 C 0.2841(14) 0.8631(13) 0.8449(9) 0.114(11) Uani 1 1 d G U . . .
H56 H 0.212443 0.870315 0.852439 0.137 Uiso 1 1 calc R U . . .
C57 C 0.3587(19) 0.9032(12) 0.8794(8) 0.116(11) Uani 1 1 d G U . . .
H57 H 0.337006 0.937363 0.910032 0.139 Uiso 1 1 calc R U . . .
C58 C 0.4657(17) 0.8924(10) 0.8682(8) 0.090(8) Uani 1 1 d G U . . .
H58 H 0.515657 0.919286 0.891299 0.108 Uiso 1 1 calc R U . . .
C59 C 0.4981(13) 0.8414(10) 0.8225(8) 0.109(15) Uani 1 1 d G . . . .
C60 C 0.4235(15) 0.8012(9) 0.7880(6) 0.052(5) Uani 1 1 d G U . . .
O61 O 0.4569(12) 0.7543(10) 0.7461(7) 0.065(4) Uani 1 1 d . . . . .
O131 O 0.5733(15) 0.5809(9) 0.8114(6) 0.068(5) Uani 1 1 d . . . . .
C132 C 0.6386(18) 0.5229(11) 0.7794(8) 0.058(6) Uani 1 1 d . . . . .
H13A H 0.612661 0.468181 0.785870 0.087 Uiso 1 1 calc R U . . .
H13B H 0.710117 0.526721 0.793161 0.087 Uiso 1 1 calc R U . . .
H13C H 0.636189 0.535264 0.738021 0.087 Uiso 1 1 calc R U . . .
O291 O 0.7623(12) 0.7518(9) 0.9537(6) 0.055(4) Uani 1 1 d . . . . .
C292 C 0.8706(19) 0.7489(15) 0.9513(10) 0.071(7) Uani 1 1 d . . . . .
H29A H 0.896743 0.797641 0.932536 0.107 Uiso 1 1 calc R U . . .
H29B H 0.892179 0.701513 0.929177 0.107 Uiso 1 1 calc R U . . .
H29C H 0.898524 0.745410 0.990631 0.107 Uiso 1 1 calc R U . . .
O431 O 0.7298(11) 0.6375(11) 0.6634(6) 0.063(4) Uani 1 1 d . . . . .
C432 C 0.846(2) 0.6236(17) 0.6618(11) 0.078(7) Uani 1 1 d . . . . .
H43A H 0.859952 0.565722 0.662794 0.117 Uiso 1 1 calc R U . . .
H43B H 0.877977 0.649523 0.695355 0.117 Uiso 1 1 calc R U . . .
H43C H 0.874405 0.646713 0.626255 0.117 Uiso 1 1 calc R U . . .
O591 O 0.6014(19) 0.8253(11) 0.8119(8) 0.094(7) Uani 1 1 d . . . . .
C592 C 0.678(3) 0.8726(17) 0.8385(14) 0.105(12) Uani 1 1 d . . . . .
H59A H 0.726471 0.892406 0.809057 0.157 Uiso 1 1 calc R U . . .
H59B H 0.715828 0.840025 0.866786 0.157 Uiso 1 1 calc R U . . .
H59C H 0.645642 0.918420 0.858005 0.157 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'
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
Cl2 Hg1 Cl1 109.9(3) . .
Cl2 Hg1 S2 117.8(2) . .
Cl1 Hg1 S2 112.1(4) . .
Cl2 Hg1 S1 108.4(2) . .
Cl1 Hg1 S1 105.7(3) . .
S2 Hg1 S1 101.8(3) . .
O31 Cu1 O11 80.1(6) . .
O31 Cu1 N23 91.5(8) . .
O11 Cu1 N23 171.3(8) . .
O31 Cu1 N19 172.1(6) . .
O11 Cu1 N19 93.0(7) . .
N23 Cu1 N19 95.6(8) . .
O31 Cu1 Na1 40.1(4) . .
O11 Cu1 Na1 40.0(5) . .
N23 Cu1 Na1 131.5(7) . .
N19 Cu1 Na1 132.9(5) . .
O11 Na1 O31 65.8(5) . .
O11 Na1 O291 132.2(6) . .
O31 Na1 O291 66.5(5) . .
O11 Na1 O131 66.1(6) . .
O31 Na1 O131 131.8(7) . .
O291 Na1 O131 161.7(7) . .
O11 Na1 N1 130.7(6) . 4_646
O31 Na1 N1 139.2(9) . 4_646
O291 Na1 N1 86.0(7) . 4_646
O131 Na1 N1 77.8(7) . 4_646
O11 Na1 Cl2 111.3(5) . 4_646
O31 Na1 Cl2 112.9(5) . 4_646
O291 Na1 Cl2 89.8(4) . 4_646
O131 Na1 Cl2 83.2(4) . 4_646
N1 Na1 Cl2 95.7(8) 4_646 4_646
O11 Na1 Cu1 33.2(3) . .
O31 Na1 Cu1 32.6(4) . .
O291 Na1 Cu1 99.1(4) . .
O131 Na1 Cu1 99.2(5) . .
N1 Na1 Cu1 147.8(7) 4_646 .
Cl2 Na1 Cu1 116.0(3) 4_646 .
O11 Na1 Na2 88.5(4) . .
O31 Na1 Na2 123.4(5) . .
O291 Na1 Na2 115.6(4) . .
O131 Na1 Na2 56.6(4) . .
N1 Na1 Na2 42.7(5) 4_646 .
Cl2 Na1 Na2 123.5(3) 4_646 .
Cu1 Na1 Na2 108.9(3) . .
O61 Cu3 O41 80.4(6) . .
O61 Cu3 N53 91.1(8) . .
O41 Cu3 N53 169.7(7) . .
O61 Cu3 N49 170.0(7) . .
O41 Cu3 N49 91.9(6) . .
N53 Cu3 N49 97.2(8) . .
O61 Cu3 Na2 39.8(4) . .
O41 Cu3 Na2 40.6(4) . .
N53 Cu3 Na2 130.5(7) . .
N49 Cu3 Na2 132.3(5) . .
O61 Na2 O41 64.7(6) . .
O61 Na2 O591 68.1(7) . .
O41 Na2 O591 132.6(8) . .
O61 Na2 N2 125.3(9) . 3_655
O41 Na2 N2 118.9(8) . 3_655
O591 Na2 N2 85.5(9) . 3_655
O61 Na2 N1 130.2(7) . 4_646
O41 Na2 N1 139.7(9) . 4_646
O591 Na2 N1 77.2(9) . 4_646
N2 Na2 N1 84.6(8) 3_655 4_646
O61 Na2 O431 129.6(6) . .
O41 Na2 O431 65.0(5) . .
O591 Na2 O431 162.4(8) . .
N2 Na2 O431 82.9(9) 3_655 .
N1 Na2 O431 88.4(8) 4_646 .
O61 Na2 Cu3 32.0(4) . .
O41 Na2 Cu3 32.7(4) . .
O591 Na2 Cu3 100.0(7) . .
N2 Na2 Cu3 129.8(7) 3_655 .
N1 Na2 Cu3 145.5(7) 4_646 .
O431 Na2 Cu3 97.6(4) . .
O61 Na2 Na1 87.4(5) . .
O41 Na2 Na1 122.6(4) . .
O591 Na2 Na1 57.6(5) . .
N2 Na2 Na1 118.1(7) 3_655 .
N1 Na2 Na1 43.2(5) 4_646 .
O431 Na2 Na1 117.3(5) . .
Cu3 Na2 Na1 106.1(3) . .
C1 N1 Na2 132(3) . 4_656
C1 N1 Na1 112(2) . 4_656
Na2 N1 Na1 94.1(8) 4_656 4_656
N1 C1 S1 162(4) . .
C1 S1 Hg1 98.6(12) . .
C2 N2 Na2 149(3) . 3_654
N2 C2 S2 179(3) . .
C2 S2 Hg1 98.3(11) . .
Hg1 Cl2 Na1 115.3(3) . 4_656
C12 O11 Cu1 126.6(14) . .
C12 O11 Na1 125.8(13) . .
Cu1 O11 Na1 106.8(6) . .
O11 C12 C17 125.3(19) . .
O11 C12 C13 117(2) . .
C17 C12 C13 117(2) . .
O131 C13 C12 113.2(19) . .
O131 C13 C14 130(2) . .
C12 C13 C14 116(2) . .
C15 C14 C13 125(2) . .
C15 C14 H14 117.6 . .
C13 C14 H14 117.6 . .
C16 C15 C14 116(2) . .
C16 C15 H15 122.0 . .
C14 C15 H15 122.0 . .
C15 C16 C17 129(3) . .
C15 C16 H16 115.7 . .
C17 C16 H16 115.7 . .
C16 C17 C18 120(2) . .
C16 C17 C12 116(2) . .
C18 C17 C12 122(2) . .
N19 C18 C17 128(2) . .
N19 C18 H18 116.1 . .
C17 C18 H18 116.1 . .
C18 N19 C20 112(2) . .
C18 N19 Cu1 123.1(16) . .
C20 N19 Cu1 124.9(15) . .
N19 C20 C21 115(2) . .
N19 C20 H20A 108.5 . .
C21 C20 H20A 108.5 . .
N19 C20 H20B 108.5 . .
C21 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C22 C21 C20 115(2) . .
C22 C21 H21A 108.5 . .
C20 C21 H21A 108.5 . .
C22 C21 H21B 108.5 . .
C20 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C21 C22 N23 119(3) . .
C21 C22 H22A 107.6 . .
N23 C22 H22A 107.6 . .
C21 C22 H22B 107.6 . .
N23 C22 H22B 107.6 . .
H22A C22 H22B 107.0 . .
C24 N23 C22 118.2(19) . .
C24 N23 Cu1 124.1(18) . .
C22 N23 Cu1 117.7(16) . .
N23 C24 C25 130(2) . .
N23 C24 H24 114.9 . .
C25 C24 H24 114.9 . .
C26 C25 C24 123(2) . .
C26 C25 C30 111(3) . .
C24 C25 C30 126(2) . .
C25 C26 C27 127(3) . .
C25 C26 H26 116.4 . .
C27 C26 H26 116.4 . .
C28 C27 C26 114(3) . .
C28 C27 H27 122.9 . .
C26 C27 H27 122.9 . .
C29 C28 C27 123(3) . .
C29 C28 H28 118.5 . .
C27 C28 H28 118.5 . .
O291 C29 C28 126(2) . .
O291 C29 C30 113.8(16) . .
C28 C29 C30 120(2) . .
O31 C30 C29 120.4(18) . .
O31 C30 C25 116(2) . .
C29 C30 C25 124(2) . .
C30 O31 Cu1 132.5(15) . .
C30 O31 Na1 120.1(15) . .
Cu1 O31 Na1 107.3(6) . .
C42 O41 Cu3 128.1(12) . .
C42 O41 Na2 125.1(13) . .
Cu3 O41 Na2 106.7(6) . .
O41 C42 C47 126.3(18) . .
O41 C42 C43 119.0(17) . .
C47 C42 C43 114.5(17) . .
C44 C43 O431 131(2) . .
C44 C43 C42 118.2(19) . .
O431 C43 C42 110.6(17) . .
C45 C44 C43 127(2) . .
C45 C44 H44 116.3 . .
C43 C44 H44 116.3 . .
C44 C45 C46 119(2) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C47 C46 C45 119(2) . .
C47 C46 H46 120.6 . .
C45 C46 H46 120.6 . .
C46 C47 C48 118(2) . .
C46 C47 C42 121(2) . .
C48 C47 C42 120.1(19) . .
N49 C48 C47 128(2) . .
N49 C48 H48 116.1 . .
C47 C48 H48 116.1 . .
C48 N49 C50B 112(2) . .
C48 N49 C50A 112(2) . .
C48 N49 Cu3 124.8(14) . .
C50B N49 Cu3 123.3(17) . .
C50A N49 Cu3 123.3(17) . .
N49 C50A C51A 121(4) . .
N49 C50A H50A 107.1 . .
C51A C50A H50A 107.1 . .
N49 C50A H50B 107.1 . .
C51A C50A H50B 107.1 . .
H50A C50A H50B 106.8 . .
C50A C51A C52A 114(3) . .
C50A C51A H51A 108.8 . .
C52A C51A H51A 108.8 . .
C50A C51A H51B 108.8 . .
C52A C51A H51B 108.8 . .
H51A C51A H51B 107.6 . .
N53 C52A C51A 115(3) . .
N53 C52A H52A 108.6 . .
C51A C52A H52A 108.6 . .
N53 C52A H52B 108.6 . .
C51A C52A H52B 108.6 . .
H52A C52A H52B 107.5 . .
N49 C50B C51B 112(2) . .
N49 C50B H50C 109.3 . .
C51B C50B H50C 109.3 . .
N49 C50B H50D 109.3 . .
C51B C50B H50D 109.3 . .
H50C C50B H50D 108.0 . .
C52B C51B C50B 114(3) . .
C52B C51B H51C 108.7 . .
C50B C51B H51C 108.7 . .
C52B C51B H51D 108.7 . .
C50B C51B H51D 108.7 . .
H51C C51B H51D 107.6 . .
N53 C52B C51B 119(3) . .
N53 C52B H52C 107.6 . .
C51B C52B H52C 107.6 . .
N53 C52B H52D 107.6 . .
C51B C52B H52D 107.6 . .
H52C C52B H52D 107.1 . .
C54 N53 C52B 115(3) . .
C54 N53 C52A 115(3) . .
C54 N53 Cu3 122(2) . .
C52B N53 Cu3 123.2(16) . .
C52A N53 Cu3 123.2(16) . .
N53 C54 C55 132(3) . .
N53 C54 H54 114.0 . .
C55 C54 H54 114.0 . .
C54 C55 C56 118.9(17) . .
C54 C55 C60 121.1(17) . .
C56 C55 C60 120.0 . .
C57 C56 C55 120.0 . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C56 C57 C58 120.0 . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
O591 C59 C58 122.2(14) . .
O591 C59 C60 117.7(14) . .
C58 C59 C60 120.0 . .
O61 C60 C59 118.0(15) . .
O61 C60 C55 122.0(15) . .
C59 C60 C55 120.0 . .
C60 O61 Cu3 131.5(13) . .
C60 O61 Na2 120.3(13) . .
Cu3 O61 Na2 108.3(6) . .
C13 O131 C132 116.6(16) . .
C13 O131 Na1 117.3(11) . .
C132 O131 Na1 123.6(14) . .
O131 C132 H13A 109.5 . .
O131 C132 H13B 109.5 . .
H13A C132 H13B 109.5 . .
O131 C132 H13C 109.5 . .
H13A C132 H13C 109.5 . .
H13B C132 H13C 109.5 . .
C29 O291 C292 114.9(17) . .
C29 O291 Na1 118.9(13) . .
C292 O291 Na1 125.3(13) . .
O291 C292 H29A 109.5 . .
O291 C292 H29B 109.5 . .
H29A C292 H29B 109.5 . .
O291 C292 H29C 109.5 . .
H29A C292 H29C 109.5 . .
H29B C292 H29C 109.5 . .
C43 O431 C432 115.1(16) . .
C43 O431 Na2 119.0(12) . .
C432 O431 Na2 125.1(13) . .
O431 C432 H43A 109.5 . .
O431 C432 H43B 109.5 . .
H43A C432 H43B 109.5 . .
O431 C432 H43C 109.5 . .
H43A C432 H43C 109.5 . .
H43B C432 H43C 109.5 . .
C59 O591 C592 120(2) . .
C59 O591 Na2 115.8(13) . .
C592 O591 Na2 124(2) . .
O591 C592 H59A 109.5 . .
O591 C592 H59B 109.5 . .
H59A C592 H59B 109.5 . .
O591 C592 H59C 109.5 . .
H59A C592 H59C 109.5 . .
H59B C592 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl2 2.460(5) .
Hg1 Cl1 2.516(7) .
Hg1 S2 2.523(7) .
Hg1 S1 2.565(7) .
Cu1 O31 1.930(15) .
Cu1 O11 1.954(13) .
Cu1 N23 1.984(17) .
Cu1 N19 2.006(18) .
Cu1 Na1 3.419(9) .
Na1 O11 2.296(18) .
Na1 O31 2.307(15) .
Na1 O291 2.476(17) .
Na1 O131 2.474(16) .
Na1 N1 2.51(2) 4_646
Na1 Cl2 2.834(9) 4_646
Na1 Na2 3.656(11) .
Cu3 O61 1.919(17) .
Cu3 O41 1.941(14) .
Cu3 N53 1.952(18) .
Cu3 N49 1.988(18) .
Cu3 Na2 3.440(10) .
Na2 O61 2.317(17) .
Na2 O41 2.338(15) .
Na2 O591 2.379(19) .
Na2 N2 2.43(3) 3_655
Na2 N1 2.49(2) 4_646
Na2 O431 2.507(18) .
N1 C1 1.26(4) .
C1 S1 1.62(4) .
N2 C2 1.14(4) .
C2 S2 1.72(4) .
O11 C12 1.30(3) .
C12 C17 1.42(3) .
C12 C13 1.45(3) .
C13 O131 1.41(3) .
C13 C14 1.44(3) .
C14 C15 1.33(3) .
C14 H14 0.9300 .
C15 C16 1.28(3) .
C15 H15 0.9300 .
C16 C17 1.40(3) .
C16 H16 0.9300 .
C17 C18 1.44(3) .
C18 N19 1.29(3) .
C18 H18 0.9300 .
N19 C20 1.43(3) .
C20 C21 1.56(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.31(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N23 1.50(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
N23 C24 1.25(3) .
C24 C25 1.39(4) .
C24 H24 0.9300 .
C25 C26 1.42(4) .
C25 C30 1.46(3) .
C26 C27 1.45(4) .
C26 H26 0.9300 .
C27 C28 1.42(4) .
C27 H27 0.9300 .
C28 C29 1.36(3) .
C28 H28 0.9300 .
C29 O291 1.33(2) .
C29 C30 1.40(3) .
C30 O31 1.37(2) .
O41 C42 1.27(2) .
C42 C47 1.45(3) .
C42 C43 1.49(3) .
C43 C44 1.33(3) .
C43 O431 1.39(3) .
C44 C45 1.29(3) .
C44 H44 0.9300 .
C45 C46 1.42(4) .
C45 H45 0.9300 .
C46 C47 1.40(3) .
C46 H46 0.9300 .
C47 C48 1.44(3) .
C48 N49 1.29(3) .
C48 H48 0.9300 .
N49 C50B 1.441(15) .
N49 C50A 1.441(15) .
C50A C51A 1.53(2) .
C50A H50A 0.9700 .
C50A H50B 0.9700 .
C51A C52A 1.55(2) .
C51A H51A 0.9700 .
C51A H51B 0.9700 .
C52A N53 1.441(15) .
C52A H52A 0.9700 .
C52A H52B 0.9700 .
C50B C51B 1.56(2) .
C50B H50C 0.9700 .
C50B H50D 0.9700 .
C51B C52B 1.52(2) .
C51B H51C 0.9700 .
C51B H51D 0.9700 .
C52B N53 1.441(15) .
C52B H52C 0.9700 .
C52B H52D 0.9700 .
N53 C54 1.28(3) .
C54 C55 1.40(4) .
C54 H54 0.9300 .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C56 H56 0.9300 .
C57 C58 1.3900 .
C57 H57 0.9300 .
C58 C59 1.3900 .
C58 H58 0.9300 .
C59 O591 1.35(3) .
C59 C60 1.3900 .
C60 O61 1.291(19) .
O131 C132 1.45(2) .
C132 H13A 0.9600 .
C132 H13B 0.9600 .
C132 H13C 0.9600 .
O291 C292 1.37(3) .
C292 H29A 0.9600 .
C292 H29B 0.9600 .
C292 H29C 0.9600 .
O431 C432 1.49(3) .
C432 H43A 0.9600 .
C432 H43B 0.9600 .
C432 H43C 0.9600 .
O591 C592 1.38(3) .
C592 H59A 0.9600 .
C592 H59B 0.9600 .
C592 H59C 0.9600 .
