#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215028.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_7215028
loop_
_publ_author_name
'Park, In-Hyeok'
'Kim, Hyun Jee'
'Lee, Shim Sung'
_publ_section_title
;
 Anion-dependent coordinative networking of macrocycle with copper(i)
 halides
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4589
_journal_paper_doi               10.1039/c2ce25111f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C50 H52 Cu4 I4 O4 S4, C H2 Cl2'
_chemical_formula_sum            'C51 H54 Cl2 Cu4 I4 O4 S4'
_chemical_formula_weight         1691.84
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.571(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0726(15)
_cell_length_b                   21.8272(18)
_cell_length_c                   16.3027(14)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.34
_cell_volume                     5687.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1450
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53038
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.6210
_exptl_absorpt_correction_T_min  0.4400
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0696P)²+8.0950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                10454
_reflns_number_total             13702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25111f.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5687.8(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7215028
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 0.15502(4) 0.82617(3) 0.69219(4) 0.02967(16) Uani 1 1 d .
Cu2 Cu 0.28215(4) 0.90789(3) 0.70214(4) 0.02944(16) Uani 1 1 d .
Cu3 Cu 0.30164(4) 0.82004(3) 0.82214(5) 0.02850(16) Uani 1 1 d .
Cu4 Cu 0.20217(4) 0.91410(3) 0.82164(5) 0.02976(16) Uani 1 1 d .
I1 I 0.12214(2) 0.945122(16) 0.65141(2) 0.02880(10) Uani 1 1 d .
I2 I 0.28618(2) 0.792538(17) 0.65157(2) 0.02989(10) Uani 1 1 d .
I3 I 0.37099(2) 0.928632(16) 0.87134(2) 0.02772(10) Uani 1 1 d .
I4 I 0.16160(2) 0.802109(16) 0.85677(2) 0.02718(10) Uani 1 1 d .
O1 O -0.1071(3) 0.55949(19) 0.4493(3) 0.0432(11) Uani 1 1 d .
O2 O -0.0833(2) 0.72272(18) 0.3906(2) 0.0315(9) Uani 1 1 d .
O3 O 0.7176(4) 0.5533(2) 1.0512(3) 0.0598(15) Uani 1 1 d .
O4 O 0.5754(3) 0.7318(2) 1.0463(3) 0.0467(12) Uani 1 1 d .
S1 S 0.04193(8) 0.77224(6) 0.59809(9) 0.0257(3) Uani 1 1 d .
S2 S -0.16249(8) 0.49795(6) 0.61656(9) 0.0272(3) Uani 1 1 d .
S3 S 0.39212(8) 0.74204(6) 0.88239(8) 0.0241(3) Uani 1 1 d .
S4 S 0.65237(8) 0.47008(6) 0.86737(9) 0.0266(3) Uani 1 1 d .
C1 C -0.0404(4) 0.5940(3) 0.4336(4) 0.0411(15) Uani 1 1 d .
H1A H 0.0071 0.5662 0.4390 0.049 Uiso 1 1 calc R
H1B H -0.0201 0.6266 0.4783 0.049 Uiso 1 1 calc R
C2 C -0.0709(4) 0.6220(3) 0.3447(4) 0.0373(14) Uani 1 1 d .
H2A H -0.0222 0.6368 0.3307 0.045 Uiso 1 1 calc R
H2B H -0.0993 0.5901 0.3012 0.045 Uiso 1 1 calc R
C3 C -0.1296(4) 0.6739(3) 0.3359(4) 0.0386(14) Uani 1 1 d .
H3A H -0.1530 0.6876 0.2742 0.046 Uiso 1 1 calc R
H3B H -0.1764 0.6611 0.3546 0.046 Uiso 1 1 calc R
C4 C -0.1245(4) 0.7757(3) 0.3927(3) 0.0282(12) Uani 1 1 d .
C5 C -0.2083(4) 0.7852(3) 0.3482(4) 0.0380(14) Uani 1 1 d .
H5A H -0.2417 0.7534 0.3133 0.046 Uiso 1 1 calc R
C6 C -0.2439(5) 0.8414(4) 0.3542(4) 0.0509(19) Uani 1 1 d .
H6A H -0.3021 0.8474 0.3241 0.061 Uiso 1 1 calc R
C7 C -0.1964(5) 0.8888(3) 0.4030(4) 0.0504(18) Uani 1 1 d .
H7A H -0.2213 0.9271 0.4067 0.060 Uiso 1 1 calc R
C8 C -0.1110(5) 0.8791(3) 0.4468(4) 0.0412(15) Uani 1 1 d .
H8A H -0.0775 0.9117 0.4795 0.049 Uiso 1 1 calc R
C9 C -0.0741(4) 0.8232(2) 0.4436(3) 0.0295(12) Uani 1 1 d .
C10 C 0.0168(4) 0.8136(3) 0.4928(4) 0.0338(13) Uani 1 1 d .
H10A H 0.0447 0.8541 0.5046 0.041 Uiso 1 1 calc R
H10B H 0.0408 0.7904 0.4550 0.041 Uiso 1 1 calc R
C11 C -0.0436(3) 0.7906(2) 0.6383(3) 0.0246(11) Uani 1 1 d .
H11A H -0.0205 0.8097 0.6970 0.030 Uiso 1 1 calc R
H11B H -0.0827 0.8200 0.5980 0.030 Uiso 1 1 calc R
C12 C -0.0896(3) 0.7323(2) 0.6434(3) 0.0222(10) Uani 1 1 d .
C13 C -0.1592(4) 0.7135(3) 0.5739(4) 0.0326(13) Uani 1 1 d .
H13A H -0.1793 0.7380 0.5225 0.039 Uiso 1 1 calc R
C14 C -0.0611(4) 0.6958(3) 0.7168(3) 0.0293(12) Uani 1 1 d .
H14A H -0.0135 0.7082 0.7650 0.035 Uiso 1 1 calc R
C15 C -0.1009(4) 0.6410(3) 0.7212(4) 0.0314(12) Uani 1 1 d .
H15A H -0.0805 0.6163 0.7724 0.038 Uiso 1 1 calc R
C16 C -0.2000(4) 0.6595(3) 0.5784(4) 0.0324(13) Uani 1 1 d .
H16A H -0.2488 0.6481 0.5309 0.039 Uiso 1 1 calc R
C17 C -0.1707(3) 0.6219(2) 0.6510(4) 0.0259(11) Uani 1 1 d .
C18 C -0.2110(4) 0.5612(2) 0.6563(4) 0.0302(12) Uani 1 1 d .
H18A H -0.2713 0.5632 0.6207 0.036 Uiso 1 1 calc R
H18B H -0.2056 0.5532 0.7178 0.036 Uiso 1 1 calc R
C19 C -0.2235(4) 0.5029(3) 0.4996(4) 0.0378(14) Uani 1 1 d .
H19A H -0.2799 0.4854 0.4884 0.045 Uiso 1 1 calc R
H19B H -0.2304 0.5465 0.4816 0.045 Uiso 1 1 calc R
C20 C -0.1820(4) 0.4693(3) 0.4469(4) 0.0296(12) Uani 1 1 d .
C21 C -0.1986(4) 0.4088(3) 0.4246(4) 0.0418(15) Uani 1 1 d .
H21A H -0.2384 0.3874 0.4424 0.050 Uiso 1 1 calc R
C22 C -0.1570(4) 0.3778(3) 0.3753(4) 0.0436(16) Uani 1 1 d .
H22A H -0.1691 0.3360 0.3592 0.052 Uiso 1 1 calc R
C23 C -0.0985(5) 0.4096(3) 0.3511(4) 0.0459(16) Uani 1 1 d .
H23A H -0.0700 0.3890 0.3185 0.055 Uiso 1 1 calc R
C24 C -0.0804(4) 0.4700(3) 0.3729(4) 0.0389(14) Uani 1 1 d .
H24A H -0.0402 0.4910 0.3552 0.047 Uiso 1 1 calc R
C25 C -0.1212(4) 0.4999(3) 0.4208(4) 0.0328(13) Uani 1 1 d .
C26 C 0.7364(5) 0.6107(4) 1.0969(5) 0.061(2) Uani 1 1 d .
H26A H 0.7860 0.6302 1.0899 0.073 Uiso 1 1 calc R
H26B H 0.7468 0.6052 1.1602 0.073 Uiso 1 1 calc R
C27 C 0.6622(5) 0.6468(4) 1.0557(6) 0.079(3) Uani 1 1 d .
H27A H 0.6135 0.6224 1.0563 0.095 Uiso 1 1 calc R
H27B H 0.6562 0.6526 0.9935 0.095 Uiso 1 1 calc R
C28 C 0.6562(5) 0.7102(4) 1.0942(5) 0.059(2) Uani 1 1 d .
H28A H 0.6642 0.7069 1.1572 0.070 Uiso 1 1 calc R
H28B H 0.6992 0.7382 1.0875 0.070 Uiso 1 1 calc R
C29 C 0.5439(4) 0.7818(3) 1.0759(4) 0.0323(13) Uani 1 1 d .
C30 C 0.5931(4) 0.8288(3) 1.1249(4) 0.0407(15) Uani 1 1 d .
H30A H 0.6522 0.8277 1.1405 0.049 Uiso 1 1 calc R
C31 C 0.5552(5) 0.8772(3) 1.1506(4) 0.0482(17) Uani 1 1 d .
H31A H 0.5887 0.9094 1.1844 0.058 Uiso 1 1 calc R
C32 C 0.4703(4) 0.8796(3) 1.1283(4) 0.0472(17) Uani 1 1 d .
H32A H 0.4451 0.9130 1.1473 0.057 Uiso 1 1 calc R
C33 C 0.4207(4) 0.8330(3) 1.0778(4) 0.0405(15) Uani 1 1 d .
H33A H 0.3616 0.8349 1.0614 0.049 Uiso 1 1 calc R
C34 C 0.4581(3) 0.7834(3) 1.0509(3) 0.0281(12) Uani 1 1 d .
C35 C 0.4055(3) 0.7326(3) 0.9973(3) 0.0310(12) Uani 1 1 d .
H35A H 0.3501 0.7326 1.0040 0.037 Uiso 1 1 calc R
H35B H 0.4326 0.6927 1.0185 0.037 Uiso 1 1 calc R
C36 C 0.3361(4) 0.6724(2) 0.8361(4) 0.0317(12) Uani 1 1 d .
H36A H 0.2987 0.6618 0.8687 0.038 Uiso 1 1 calc R
H36B H 0.3004 0.6805 0.7746 0.038 Uiso 1 1 calc R
C37 C 0.3918(3) 0.6175(2) 0.8382(3) 0.0245(11) Uani 1 1 d .
C38 C 0.4779(3) 0.6213(3) 0.8670(4) 0.0390(15) Uani 1 1 d .
H38A H 0.5049 0.6589 0.8899 0.047 Uiso 1 1 calc R
C39 C 0.3546(3) 0.5617(3) 0.8062(4) 0.0332(13) Uani 1 1 d .
H39A H 0.2954 0.5577 0.7872 0.040 Uiso 1 1 calc R
C40 C 0.4029(4) 0.5119(3) 0.8018(4) 0.0343(13) Uani 1 1 d .
H40A H 0.3761 0.4741 0.7798 0.041 Uiso 1 1 calc R
C41 C 0.5252(4) 0.5710(3) 0.8628(5) 0.0430(16) Uani 1 1 d .
H41A H 0.5845 0.5746 0.8840 0.052 Uiso 1 1 calc R
C42 C 0.4896(3) 0.5154(2) 0.8288(3) 0.0262(11) Uani 1 1 d .
C43 C 0.5395(3) 0.4625(3) 0.8158(4) 0.0306(12) Uani 1 1 d .
H43A H 0.5260 0.4566 0.7521 0.037 Uiso 1 1 calc R
H43B H 0.5217 0.4252 0.8388 0.037 Uiso 1 1 calc R
C44 C 0.6661(3) 0.4416(3) 0.9771(4) 0.0308(12) Uani 1 1 d .
H44A H 0.6256 0.4621 0.9990 0.037 Uiso 1 1 calc R
H44B H 0.6549 0.3970 0.9744 0.037 Uiso 1 1 calc R
C45 C 0.7538(4) 0.4538(3) 1.0390(4) 0.0355(14) Uani 1 1 d .
C46 C 0.8124(4) 0.4071(4) 1.0601(4) 0.0483(17) Uani 1 1 d .
H46A H 0.7961 0.3681 1.0337 0.058 Uiso 1 1 calc R
C47 C 0.8937(5) 0.4144(4) 1.1180(4) 0.058(2) Uani 1 1 d .
H47A H 0.9312 0.3807 1.1348 0.069 Uiso 1 1 calc R
C48 C 0.9173(5) 0.4706(4) 1.1493(5) 0.0518(18) Uani 1 1 d .
H48A H 0.9741 0.4764 1.1853 0.062 Uiso 1 1 calc R
C49 C 0.8665(5) 0.5191(3) 1.1336(4) 0.0511(19) Uani 1 1 d .
H49A H 0.8863 0.5579 1.1587 0.061 Uiso 1 1 calc R
C50 C 0.7777(5) 0.5103(3) 1.0753(4) 0.0472(17) Uani 1 1 d .
C51 C 0.5572(6) 0.6775(4) 0.3511(6) 0.070(2) Uani 1 1 d .
H51A H 0.5010 0.6591 0.3376 0.084 Uiso 1 1 calc R
H51B H 0.5716 0.6995 0.4076 0.084 Uiso 1 1 calc R
Cl1 Cl 0.6314(2) 0.61840(16) 0.3613(2) 0.1374(16) Uani 1 1 d .
Cl2 Cl 0.5546(3) 0.7278(2) 0.2713(3) 0.1523(16) Uani 1 1 d .
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'
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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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
S1 Cu1 I2 105.90(4) . .
S1 Cu1 Cu3 146.54(5) . .
I2 Cu1 Cu3 62.82(2) . .
S1 Cu1 I1 105.86(4) . .
I2 Cu1 I1 109.06(3) . .
Cu3 Cu1 I1 107.59(3) . .
S1 Cu1 I4 107.04(4) . .
I2 Cu1 I4 116.79(3) . .
Cu3 Cu1 I4 59.89(2) . .
I1 Cu1 I4 111.46(3) . .
S1 Cu1 Cu4 144.19(5) . .
I2 Cu1 Cu4 109.81(3) . .
Cu3 Cu1 Cu4 58.93(2) . .
I1 Cu1 Cu4 59.76(2) . .
I4 Cu1 Cu4 58.32(2) . .
S1 Cu1 Cu2 144.91(5) . .
I2 Cu1 Cu2 58.66(2) . .
Cu3 Cu1 Cu2 59.06(2) . .
I1 Cu1 Cu2 58.94(2) . .
I4 Cu1 Cu2 108.01(3) . .
Cu4 Cu1 Cu2 59.64(3) . .
S4 Cu2 I2 109.70(4) 2_656 .
S4 Cu2 Cu3 145.90(5) 2_656 .
I2 Cu2 Cu3 62.47(2) . .
S4 Cu2 I3 102.16(4) 2_656 .
I2 Cu2 I3 114.37(3) . .
Cu3 Cu2 I3 59.21(2) . .
S4 Cu2 I1 106.74(4) 2_656 .
I2 Cu2 I1 108.99(3) . .
Cu3 Cu2 I1 107.07(3) . .
I3 Cu2 I1 114.36(3) . .
S4 Cu2 Cu4 140.41(5) 2_656 .
I2 Cu2 Cu4 109.89(3) . .
Cu3 Cu2 Cu4 58.79(2) . .
I3 Cu2 Cu4 60.27(2) . .
I1 Cu2 Cu4 59.90(2) . .
S4 Cu2 Cu1 149.28(5) 2_656 .
I2 Cu2 Cu1 58.46(2) . .
Cu3 Cu2 Cu1 58.32(3) . .
I3 Cu2 Cu1 108.52(3) . .
I1 Cu2 Cu1 59.05(2) . .
Cu4 Cu2 Cu1 59.92(2) . .
S3 Cu3 I3 112.07(4) . .
S3 Cu3 Cu1 133.52(5) . .
I3 Cu3 Cu1 113.15(3) . .
S3 Cu3 Cu4 155.96(5) . .
I3 Cu3 Cu4 61.77(2) . .
Cu1 Cu3 Cu4 62.43(3) . .
S3 Cu3 I4 108.73(4) . .
I3 Cu3 I4 113.94(3) . .
Cu1 Cu3 I4 60.86(2) . .
Cu4 Cu3 I4 59.76(2) . .
S3 Cu3 Cu2 137.96(5) . .
I3 Cu3 Cu2 60.46(2) . .
Cu1 Cu3 Cu2 62.62(3) . .
Cu4 Cu3 Cu2 61.96(3) . .
I4 Cu3 Cu2 111.65(3) . .
S3 Cu3 I2 94.71(4) . .
I3 Cu3 I2 111.96(3) . .
Cu1 Cu3 I2 58.55(2) . .
Cu4 Cu3 I2 109.20(3) . .
I4 Cu3 I2 113.85(3) . .
Cu2 Cu3 I2 58.45(2) . .
S2 Cu4 I4 119.85(4) 2_556 .
S2 Cu4 Cu3 153.75(5) 2_556 .
I4 Cu4 Cu3 60.29(2) . .
S2 Cu4 I1 97.43(4) 2_556 .
I4 Cu4 I1 111.98(3) . .
Cu3 Cu4 I1 106.68(3) . .
S2 Cu4 I3 102.74(4) 2_556 .
I4 Cu4 I3 111.82(3) . .
Cu3 Cu4 I3 58.80(2) . .
I1 Cu4 I3 112.03(3) . .
S2 Cu4 Cu2 130.19(5) 2_556 .
I4 Cu4 Cu2 109.85(3) . .
Cu3 Cu4 Cu2 59.25(3) . .
I1 Cu4 Cu2 58.95(2) . .
I3 Cu4 Cu2 58.61(2) . .
S2 Cu4 Cu1 146.82(5) 2_556 .
I4 Cu4 Cu1 59.75(2) . .
Cu3 Cu4 Cu1 58.64(3) . .
I1 Cu4 Cu1 58.92(2) . .
I3 Cu4 Cu1 107.62(3) . .
Cu2 Cu4 Cu1 60.44(2) . .
Cu2 I1 Cu1 62.01(2) . .
Cu2 I1 Cu4 61.15(2) . .
Cu1 I1 Cu4 61.31(2) . .
Cu1 I2 Cu2 62.89(2) . .
Cu1 I2 Cu3 58.63(2) . .
Cu2 I2 Cu3 59.08(2) . .
Cu3 I3 Cu2 60.33(2) . .
Cu3 I3 Cu4 59.43(2) . .
Cu2 I3 Cu4 61.12(2) . .
Cu4 I4 Cu3 59.95(2) . .
Cu4 I4 Cu1 61.93(2) . .
Cu3 I4 Cu1 59.26(2) . .
C25 O1 C1 118.9(5) . .
C4 O2 C3 118.1(4) . .
C50 O3 C26 116.7(6) . .
C29 O4 C28 119.9(5) . .
C11 S1 C10 105.6(3) . .
C11 S1 Cu1 103.51(18) . .
C10 S1 Cu1 103.49(19) . .
C19 S2 C18 99.2(3) . .
C19 S2 Cu4 110.8(2) . 2_546
C18 S2 Cu4 101.81(18) . 2_546
C36 S3 C35 101.0(3) . .
C36 S3 Cu3 105.58(18) . .
C35 S3 Cu3 110.5(2) . .
C43 S4 C44 99.9(3) . .
C43 S4 Cu2 109.79(18) . 2_646
C44 S4 Cu2 111.38(19) . 2_646
O1 C1 C2 110.8(5) . .
C3 C2 C1 113.6(5) . .
O2 C3 C2 107.5(5) . .
O2 C4 C5 124.4(5) . .
O2 C4 C9 115.1(5) . .
C5 C4 C9 120.4(5) . .
C4 C5 C6 119.7(6) . .
C7 C6 C5 121.3(7) . .
C6 C7 C8 118.6(6) . .
C9 C8 C7 121.5(6) . .
C8 C9 C4 118.5(6) . .
C8 C9 C10 120.4(5) . .
C4 C9 C10 121.1(5) . .
C9 C10 S1 115.2(4) . .
C12 C11 S1 109.1(3) . .
C14 C12 C13 118.6(5) . .
C14 C12 C11 120.2(5) . .
C13 C12 C11 121.2(5) . .
C16 C13 C12 120.8(5) . .
C12 C14 C15 120.9(5) . .
C14 C15 C17 120.4(5) . .
C17 C16 C13 121.0(5) . .
C16 C17 C15 118.3(5) . .
C16 C17 C18 122.4(5) . .
C15 C17 C18 119.3(5) . .
C17 C18 S2 111.6(4) . .
C20 C19 S2 111.2(4) . .
C21 C20 C25 118.6(6) . .
C21 C20 C19 122.2(6) . .
C25 C20 C19 119.3(5) . .
C20 C21 C22 120.8(6) . .
C23 C22 C21 118.5(6) . .
C24 C23 C22 121.9(6) . .
C23 C24 C25 119.1(6) . .
O1 C25 C24 125.1(5) . .
O1 C25 C20 113.8(5) . .
C24 C25 C20 121.0(6) . .
O3 C26 C27 103.6(6) . .
C26 C27 C28 118.3(6) . .
O4 C28 C27 105.5(5) . .
C34 C29 O4 115.0(5) . .
C34 C29 C30 121.3(5) . .
O4 C29 C30 123.7(5) . .
C31 C30 C29 119.1(6) . .
C32 C31 C30 121.1(6) . .
C31 C32 C33 119.8(6) . .
C32 C33 C34 120.0(6) . .
C29 C34 C33 118.7(6) . .
C29 C34 C35 120.8(5) . .
C33 C34 C35 120.5(5) . .
C34 C35 S3 110.5(4) . .
C37 C36 S3 114.6(4) . .
C38 C37 C39 118.2(5) . .
C38 C37 C36 122.9(5) . .
C39 C37 C36 118.9(5) . .
C41 C38 C37 120.5(5) . .
C40 C39 C37 120.5(5) . .
C39 C40 C42 121.9(5) . .
C38 C41 C42 122.4(5) . .
C41 C42 C40 116.4(5) . .
C41 C42 C43 122.9(5) . .
C40 C42 C43 120.6(5) . .
C42 C43 S4 115.4(4) . .
C45 C44 S4 110.6(4) . .
C50 C45 C46 118.5(6) . .
C50 C45 C44 121.7(6) . .
C46 C45 C44 119.8(6) . .
C45 C46 C47 123.2(7) . .
C48 C47 C46 117.5(8) . .
C47 C48 C49 124.6(7) . .
C48 C49 C50 117.8(7) . .
O3 C50 C45 115.0(6) . .
O3 C50 C49 126.6(6) . .
C45 C50 C49 118.3(7) . .
Cl2 C51 Cl1 111.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.3206(15) .
Cu1 I2 2.6521(8) .
Cu1 Cu3 2.6543(10) .
Cu1 I1 2.6901(8) .
Cu1 I4 2.6973(8) .
Cu1 Cu4 2.7553(10) .
Cu1 Cu2 2.7698(9) .
Cu2 S4 2.2949(15) 2_656
Cu2 I2 2.6576(8) .
Cu2 Cu3 2.6752(10) .
Cu2 I3 2.6785(8) .
Cu2 I1 2.6871(8) .
Cu2 Cu4 2.7474(10) .
Cu3 S3 2.2767(14) .
Cu3 I3 2.6450(8) .
Cu3 Cu4 2.6624(9) .
Cu3 I4 2.6715(8) .
Cu3 I2 2.7653(8) .
Cu4 S2 2.3029(15) 2_556
Cu4 I4 2.6574(8) .
Cu4 I1 2.7135(8) .
Cu4 I3 2.7245(8) .
O1 C25 1.375(7) .
O1 C1 1.461(7) .
O2 C4 1.360(7) .
O2 C3 1.434(7) .
O3 C50 1.343(9) .
O3 C26 1.436(8) .
O4 C29 1.378(7) .
O4 C28 1.406(8) .
S1 C11 1.842(5) .
S1 C10 1.851(6) .
S2 C19 1.826(6) .
S2 C18 1.841(6) .
S2 Cu4 2.3029(15) 2_546
S3 C36 1.812(6) .
S3 C35 1.817(5) .
S4 C43 1.819(6) .
S4 C44 1.829(6) .
S4 Cu2 2.2949(15) 2_646
C1 C2 1.488(8) .
C2 C3 1.486(9) .
C4 C5 1.373(8) .
C4 C9 1.415(7) .
C5 C6 1.388(9) .
C6 C7 1.380(11) .
C7 C8 1.396(10) .
C8 C9 1.383(8) .
C9 C10 1.491(8) .
C11 C12 1.513(7) .
C12 C14 1.377(7) .
C12 C13 1.386(8) .
C13 C16 1.384(8) .
C14 C15 1.391(8) .
C15 C17 1.394(8) .
C16 C17 1.380(7) .
C17 C18 1.509(7) .
C19 C20 1.487(8) .
C20 C21 1.372(8) .
C20 C25 1.419(8) .
C21 C22 1.416(9) .
C22 C23 1.383(10) .
C23 C24 1.373(9) .
C24 C25 1.379(8) .
C26 C27 1.443(10) .
C27 C28 1.538(10) .
C29 C34 1.375(8) .
C29 C30 1.388(8) .
C30 C31 1.378(9) .
C31 C32 1.366(10) .
C32 C33 1.393(9) .
C33 C34 1.404(8) .
C34 C35 1.500(8) .
C36 C37 1.523(7) .
C37 C38 1.380(7) .
C37 C39 1.390(8) .
C38 C41 1.380(8) .
C39 C40 1.381(8) .
C40 C42 1.391(7) .
C41 C42 1.382(8) .
C42 C43 1.493(7) .
C44 C45 1.506(8) .
C45 C50 1.366(9) .
C45 C46 1.386(9) .
C46 C47 1.387(10) .
C47 C48 1.334(11) .
C48 C49 1.336(10) .
C49 C50 1.492(10) .
C51 Cl2 1.692(9) .
C51 Cl1 1.774(9) .
