#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:30:28 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/41/1574112.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_1574112
loop_
_publ_author_name
'Sun, Jing'
'Liu, Jiahe'
'Su, Hai-Feng'
'Li, Simin'
'Tang, Xiongkai'
'Xie, Zhenlang'
'Xu, Zhen'
'Jiang, Wenya'
'Wei, Jianyu'
'Gong, Xuekun'
'He, Ayisha'
'Wang, Song'
'Jiang, De-en'
'Zheng, Nanfeng'
'Shen, Hui'
_publ_section_title
;
 Eight-electron copper-hydride nanoclusters: synthesis, structure,
 alloying chemistry and photoluminescence
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6392
_journal_page_last               6401
_journal_paper_doi               10.1039/D4SC08547G
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety
'C204 H150 Cu47 F36 O24 P5 Se15, 1.5(C2 H4 Cl4)'
_chemical_formula_sum            'C207 H156 Cl6 Cu47 F36 O24 P5 Se15'
_chemical_formula_weight         8249.64
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-11-12 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   21.8398(5)
_cell_length_b                   21.8398(5)
_cell_length_c                   33.3259(5)
_cell_measurement_reflns_used    11804
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      75.4930
_cell_measurement_theta_min      2.6330
_cell_volume                     13766.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  26.00   0.50    0.20    --  -47.96  11.00-128.00   94
  2  ω   -166.00 -95.00   0.50    1.74    --  -99.00-120.00-115.00  142
  3  ω   -167.00 -99.00   0.50    1.74    --  -99.00 -99.00  30.00  136
  4  ω     -5.00  27.00   0.50    0.20    --  -47.96  19.00 -60.00   64
  5  ω    -71.00 -45.00   0.50    0.20    --  -47.96 125.00 -56.00   52
  6  ω     35.00 101.00   0.50    1.74    --  105.22 -99.00 -60.00  132
  7  ω     93.50  99.00   0.50    1.74    --  105.22 -99.00 -30.00   11
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30008
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.677
_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    7.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       block
_exptl_crystal_F_000             7928
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.702
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9230
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0552
_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)+(0.1003P)²+41.2904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7223
_reflns_number_total             9230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08547g2.cif
_cod_data_source_block           sj-cu47_auto
_cod_depositor_comments
'Adding full bibliography for 1574111--1574112.cif.'
_cod_original_cell_volume        13766.0(6)
_cod_database_code               1574112
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C014(H014),
 C015(H015), C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_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
Se1 Se 0.65181(4) 0.22276(3) 0.60629(2) 0.02772(17) Uani 1 1 d . . . . .
Se02 Se 0.51024(4) 0.05817(4) 0.69549(2) 0.02905(17) Uani 1 1 d . . . . .
Se03 Se 0.40882(5) 0.14016(5) 0.750000 0.0310(2) Uani 1 2 d S T P . .
Cu04 Cu 0.71794(5) 0.30549(5) 0.70820(3) 0.0294(2) Uani 1 1 d . . . . .
Cu05 Cu 0.59376(5) 0.17892(5) 0.67166(3) 0.0301(2) Uani 1 1 d . . . . .
Cu06 Cu 0.46030(5) 0.13775(5) 0.68359(3) 0.0340(2) Uani 1 1 d . . . . .
Cu07 Cu 0.58063(8) 0.37928(8) 0.750000 0.0323(3) Uani 1 2 d S T P . .
Cu08 Cu 0.54191(5) 0.22178(6) 0.61614(3) 0.0341(2) Uani 1 1 d . . . . .
Cu09 Cu 0.63458(6) 0.10153(6) 0.70980(3) 0.0346(2) Uani 1 1 d . . . . .
Cu0A Cu 0.666667 0.333333 0.57100(5) 0.0336(4) Uani 1 3 d S T P . .
Cu0B Cu 0.72935(6) 0.21667(5) 0.66664(3) 0.0348(2) Uani 1 1 d . . . . .
Cu0C Cu 0.41998(8) 0.02957(8) 0.750000 0.0371(3) Uani 1 2 d S T P . .
Cu0D Cu 0.47152(9) 0.26605(9) 0.750000 0.0441(4) Uani 1 2 d S T P . .
P00E P 0.666667 0.333333 0.50390(8) 0.0307(6) Uani 1 3 d S T P . .
P00F P 0.33080(14) -0.08272(14) 0.750000 0.0394(6) Uani 1 2 d S T P . .
F00H F 0.2708(2) 0.0727(3) 0.59715(13) 0.0514(11) Uani 1 1 d . . . . .
F00J F 0.3365(3) 0.1252(3) 0.54643(13) 0.0535(12) Uani 1 1 d . . . . .
O00K O 0.7558(3) 0.1524(3) 0.64026(14) 0.0375(11) Uani 1 1 d . . . . .
O00L O 0.3835(3) 0.1013(3) 0.64156(13) 0.0369(11) Uani 1 1 d . . . . .
F00M F 0.3190(3) 0.0231(3) 0.56440(15) 0.0614(14) Uani 1 1 d . . . . .
O00N O 0.4521(3) 0.1571(3) 0.58768(13) 0.0352(10) Uani 1 1 d . . . . .
O00O O 0.6723(3) 0.0556(3) 0.67131(17) 0.0460(13) Uani 1 1 d . . . . .
F00P F 0.6829(4) -0.0145(3) 0.60706(19) 0.0799(19) Uani 1 1 d . . . . .
F00Q F 0.7799(4) 0.0731(3) 0.5910(2) 0.086(2) Uani 1 1 d . . . . .
F00R F 0.7708(4) 0.0149(4) 0.64406(19) 0.091(2) Uani 1 1 d . . . . .
C00S C 0.3954(4) 0.1193(4) 0.6054(2) 0.0356(15) Uani 1 1 d . . . . .
C1 C 0.6909(4) 0.4195(4) 0.48180(19) 0.0321(13) Uani 1 1 d . . . . .
C00U C 0.7206(4) 0.0885(4) 0.6470(2) 0.0379(15) Uani 1 1 d . . . . .
C00V C 0.4791(4) -0.0124(4) 0.65303(19) 0.0354(15) Uani 1 1 d . . . . .
C00W C 0.6399(4) 0.1504(3) 0.56862(18) 0.0306(13) Uani 1 1 d . . . . .
C00X C 0.5751(4) 0.0889(4) 0.5654(2) 0.0394(16) Uani 1 1 d . . . . .
H00X H 0.536675 0.081362 0.582185 0.047 Uiso 1 1 calc R U . . .
C00Y C 0.6963(4) 0.1613(4) 0.54464(19) 0.0332(14) Uani 1 1 d . . . . .
H00Y H 0.740817 0.203224 0.547265 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.6684(4) 0.4616(4) 0.5010(2) 0.0396(16) Uani 1 1 d . . . . .
H00Z H 0.639118 0.444283 0.524142 0.047 Uiso 1 1 calc R U . . .
C010 C 0.3099(6) 0.1155(6) 0.750000 0.040(2) Uani 1 2 d S T P . .
C011 C 0.4211(4) -0.0269(4) 0.6301(2) 0.0422(17) Uani 1 1 d . . . . .
H011 H 0.395821 -0.002532 0.634646 0.051 Uiso 1 1 calc R U . . .
C012 C 0.7305(4) 0.5537(4) 0.4530(2) 0.0458(18) Uani 1 1 d . . . . .
H012 H 0.745725 0.600340 0.443932 0.055 Uiso 1 1 calc R U . . .
C013 C 0.3301(4) 0.0860(4) 0.5782(2) 0.0410(16) Uani 1 1 d . . . . .
C014 C 0.5163(4) -0.0475(4) 0.6472(2) 0.0444(17) Uani 1 1 d . . . . .
H014 H 0.555828 -0.037727 0.663583 0.053 Uiso 1 1 calc R U . . .
C015 C 0.7304(4) 0.4442(4) 0.4469(2) 0.0394(16) Uani 1 1 d . . . . .
H015 H 0.743851 0.415053 0.432695 0.047 Uiso 1 1 calc R U . . .
C016 C 0.3667(7) -0.1429(6) 0.750000 0.054(3) Uani 1 2 d S T P . .
C017 C 0.7505(4) 0.5111(5) 0.4326(2) 0.0475(19) Uani 1 1 d . . . . .
H017 H 0.777897 0.527869 0.408774 0.057 Uiso 1 1 calc R U . . .
C018 C 0.6884(5) 0.5276(4) 0.4867(2) 0.0450(18) Uani 1 1 d . . . . .
H018 H 0.673026 0.555963 0.500122 0.054 Uiso 1 1 calc R U . . .
C019 C 0.6237(5) 0.0493(4) 0.5132(2) 0.050(2) Uani 1 1 d . . . . .
H019 H 0.618050 0.014230 0.494305 0.060 Uiso 1 1 calc R U . . .
C01A C 0.2671(5) -0.0596(5) 0.6848(3) 0.053(2) Uani 1 1 d . . . . .
H01A H 0.296866 -0.011189 0.691561 0.063 Uiso 1 1 calc R U . . .
C01B C 0.2706(4) -0.1105(4) 0.7068(2) 0.0420(17) Uani 1 1 d . . . . .
C01C C 0.5672(5) 0.0389(4) 0.5376(2) 0.0475(19) Uani 1 1 d . . . . .
H01C H 0.522833 -0.003202 0.534867 0.057 Uiso 1 1 calc R U . . .
C01D C 0.6870(5) 0.1103(4) 0.5168(2) 0.0436(18) Uani 1 1 d . . . . .
H01D H 0.725336 0.117890 0.500016 0.052 Uiso 1 1 calc R U . . .
C01E C 0.2760(4) 0.1080(5) 0.7140(2) 0.050(2) Uani 1 1 d . . . . .
H01E H 0.300095 0.113686 0.689366 0.060 Uiso 1 1 calc R U . . .
C01F C 0.3998(5) -0.0778(5) 0.6000(2) 0.053(2) Uani 1 1 d . . . . .
H01F H 0.359540 -0.088480 0.584088 0.064 Uiso 1 1 calc R U . . .
C01G C 0.4363(5) -0.1122(5) 0.5931(3) 0.059(2) Uani 1 1 d . . . . .
H01G H 0.421994 -0.146195 0.572139 0.071 Uiso 1 1 calc R U . . .
C01H C 0.7390(4) 0.0402(4) 0.6218(2) 0.0427(17) Uani 1 1 d . . . . .
C01I C 0.3805(5) -0.1660(5) 0.7139(3) 0.059(2) Uani 1 1 d . . . . .
H01I H 0.369129 -0.152639 0.689120 0.070 Uiso 1 1 calc R U . . .
C01J C 0.2262(5) -0.1815(4) 0.6971(3) 0.056(2) Uani 1 1 d . . . . .
H01J H 0.229015 -0.217239 0.711882 0.067 Uiso 1 1 calc R U . . .
C01K C 0.1773(6) -0.2002(5) 0.6657(3) 0.062(2) Uani 1 1 d . . . . .
H01K H 0.145388 -0.248410 0.659536 0.075 Uiso 1 1 calc R U . . .
C01L C 0.4941(6) -0.0977(5) 0.6167(3) 0.062(3) Uani 1 1 d . . . . .
H01L H 0.519071 -0.122292 0.611947 0.074 Uiso 1 1 calc R U . . .
C01M C 0.1766(5) -0.1467(5) 0.6438(2) 0.059(2) Uani 1 1 d . . . . .
H01M H 0.144438 -0.158804 0.622024 0.071 Uiso 1 1 calc R U . . .
C01N C 0.2201(5) -0.0779(6) 0.6524(3) 0.060(2) Uani 1 1 d . . . . .
H01N H 0.219033 -0.042095 0.636750 0.072 Uiso 1 1 calc R U . . .
C01O C 0.2075(6) 0.0925(8) 0.7144(3) 0.075(3) Uani 1 1 d . . . . .
H01O H 0.182726 0.084644 0.689817 0.090 Uiso 1 1 calc R U . . .
C01P C 0.1737(8) 0.0880(13) 0.750000 0.094(7) Uani 1 2 d S T P . .
H01P H 0.127451 0.081899 0.750001 0.113 Uiso 1 2 calc R U P . .
C01Q C 0.4106(6) -0.2080(6) 0.7142(3) 0.066(3) Uani 1 1 d . . . . .
H01Q H 0.422500 -0.221384 0.689560 0.079 Uiso 1 1 calc R U . . .
C01R C 0.4238(8) -0.2312(9) 0.750000 0.069(4) Uani 1 2 d S T P . .
H01R H 0.441780 -0.262756 0.750001 0.083 Uiso 1 2 calc R U P . .
Cl1 Cl 0.6097(3) -0.0666(2) 0.750000 0.0796(11) Uani 1 2 d S T P . .
Cl2 Cl 0.7372(3) -0.0819(3) 0.750000 0.125(2) Uani 1 2 d S TU P . .
C2 C 0.7110(11) -0.0169(11) 0.750000 0.088(5) Uani 1 2 d S TU P . .
H2A H 0.729534 0.013393 0.725878 0.106 Uiso 0.5 1 calc R U P . .
H2B H 0.729534 0.013393 0.774122 0.106 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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
Cu05 Se1 Cu08 110.25(4) . 2_655 ?
Cu05 Se1 Cu0A 124.89(4) . . ?
Cu05 Se1 Cu0B 62.02(3) . . ?
Cu08 Se1 Cu05 63.84(4) . . ?
Cu08 Se1 Cu08 130.82(5) . 2_655 ?
Cu08 Se1 Cu0A 72.27(3) 2_655 . ?
Cu08 Se1 Cu0A 74.14(3) . . ?
Cu08 Se1 Cu0B 59.44(3) 2_655 . ?
Cu08 Se1 Cu0B 123.30(4) . . ?
Cu0A Se1 Cu0B 127.47(4) . . ?
C00W Se1 Cu05 115.1(2) . . ?
C00W Se1 Cu08 110.8(2) . . ?
C00W Se1 Cu08 114.6(2) . 2_655 ?
C00W Se1 Cu0A 112.05(19) . . ?
C00W Se1 Cu0B 106.1(2) . . ?
Cu05 Se02 Cu06 63.46(4) . . ?
Cu05 Se02 Cu0C 124.41(5) . . ?
Cu06 Se02 Cu0C 74.20(4) . . ?
Cu09 Se02 Cu05 64.09(4) . . ?
Cu09 Se02 Cu06 123.34(4) . . ?
Cu09 Se02 Cu0C 122.52(4) . . ?
C00V Se02 Cu05 113.0(2) . . ?
C00V Se02 Cu06 109.5(2) . . ?
C00V Se02 Cu09 109.3(2) . . ?
C00V Se02 Cu0C 114.1(2) . . ?
Cu06 Se03 Cu06 125.02(6) 10_557 . ?
Cu06 Se03 Cu0C 73.86(4) . . ?
Cu06 Se03 Cu0C 73.86(4) 10_557 . ?
Cu0D Se03 Cu06 91.11(4) . 10_557 ?
Cu0D Se03 Cu06 91.11(4) . . ?
Cu0D Se03 Cu0C 145.37(7) . . ?
C010 Se03 Cu06 116.32(6) . . ?
C010 Se03 Cu06 116.32(6) . 10_557 ?
C010 Se03 Cu0C 110.9(3) . . ?
C010 Se03 Cu0D 103.8(3) . . ?
Cu04 Cu04 Cu04 90.0 3_665 10_557 ?
Cu04 Cu04 Cu04 60.0 2_655 3_665 ?
Cu04 Cu04 Cu04 90.0 2_655 10_557 ?
Cu04 Cu04 Cu05 113.98(2) 10_557 . ?
Cu04 Cu04 Cu05 109.33(4) 2_655 . ?
Cu04 Cu04 Cu05 55.11(4) 3_665 . ?
Cu04 Cu04 Cu0D 149.56(3) 2_655 2_655 ?
Cu04 Cu04 Cu0D 113.58(6) 3_665 2_655 ?
Cu05 Cu04 Cu04 117.67(3) 2_655 10_557 ?
Cu05 Cu04 Cu04 122.05(4) 2_655 3_665 ?
Cu05 Cu04 Cu04 69.59(5) 2_655 2_655 ?
Cu05 Cu04 Cu05 128.32(5) 2_655 . ?
Cu05 Cu04 Cu0D 124.37(5) 2_655 2_655 ?
Cu07 Cu04 Cu04 57.84(3) 3_665 10_557 ?
Cu07 Cu04 Cu04 59.98(5) 2_655 3_665 ?
Cu07 Cu04 Cu04 57.69(3) 2_655 10_557 ?
Cu07 Cu04 Cu04 59.57(5) 3_665 2_655 ?
Cu07 Cu04 Cu04 109.53(4) 3_665 3_665 ?
Cu07 Cu04 Cu04 109.86(5) 2_655 2_655 ?
Cu07 Cu04 Cu05 175.34(5) 2_655 2_655 ?
Cu07 Cu04 Cu05 56.33(3) 2_655 . ?
Cu07 Cu04 Cu05 164.09(5) 3_665 . ?
Cu07 Cu04 Cu05 61.20(3) 3_665 2_655 ?
Cu07 Cu04 Cu07 114.37(5) 2_655 3_665 ?
Cu07 Cu04 Cu0D 101.08(5) 3_665 2_655 ?
Cu07 Cu04 Cu0D 53.78(5) 2_655 2_655 ?
Cu0B Cu04 Cu04 146.10(3) . 2_655 ?
Cu0B Cu04 Cu04 123.71(3) . 10_557 ?
Cu0B Cu04 Cu04 111.60(5) . 3_665 ?
Cu0B Cu04 Cu05 56.87(4) . . ?
Cu0B Cu04 Cu05 94.35(4) . 2_655 ?
Cu0B Cu04 Cu07 138.82(6) . 3_665 ?
Cu0B Cu04 Cu07 88.43(5) . 2_655 ?
Cu0B Cu04 Cu0D 64.08(4) . 2_655 ?
Cu0D Cu04 Cu04 59.65(3) 2_655 10_557 ?
Cu0D Cu04 Cu05 83.64(4) 2_655 . ?
Se1 Cu05 Se02 131.43(4) . . ?
Se1 Cu05 Cu04 87.04(4) . . ?
Se1 Cu05 Cu04 108.34(4) . 3_665 ?
Se1 Cu05 Cu06 122.49(5) . . ?
Se1 Cu05 Cu07 140.49(5) . 2_655 ?
Se1 Cu05 Cu08 57.15(3) . . ?
Se1 Cu05 Cu09 114.07(5) . . ?
Se1 Cu05 Cu0B 62.96(4) . . ?
Se02 Cu05 Cu04 116.10(4) . 3_665 ?
Se02 Cu05 Cu04 134.31(4) . . ?
Se02 Cu05 Cu06 58.87(4) . . ?
Se02 Cu05 Cu07 81.88(4) . 2_655 ?
Se02 Cu05 Cu08 113.24(5) . . ?
Se02 Cu05 Cu09 57.29(3) . . ?
Se02 Cu05 Cu0B 117.76(5) . . ?
Cu04 Cu05 Cu04 55.30(4) 3_665 . ?
Cu04 Cu05 Cu07 59.28(4) 3_665 2_655 ?
Cu04 Cu05 Cu0B 106.94(5) 3_665 . ?
Cu06 Cu05 Cu04 126.46(4) . . ?
Cu06 Cu05 Cu04 72.39(4) . 3_665 ?
Cu06 Cu05 Cu07 91.15(5) . 2_655 ?
Cu06 Cu05 Cu0B 174.53(5) . . ?
Cu07 Cu05 Cu04 54.41(4) 2_655 . ?
Cu08 Cu05 Cu04 108.42(4) . . ?
Cu08 Cu05 Cu04 78.51(4) . 3_665 ?
Cu08 Cu05 Cu06 67.52(4) . . ?
Cu08 Cu05 Cu07 137.12(5) . 2_655 ?
Cu08 Cu05 Cu09 160.37(5) . . ?
Cu08 Cu05 Cu0B 117.83(5) . . ?
Cu09 Cu05 Cu04 120.82(4) . 3_665 ?
Cu09 Cu05 Cu04 87.40(4) . . ?
Cu09 Cu05 Cu06 112.78(5) . . ?
Cu09 Cu05 Cu07 61.67(4) . 2_655 ?
Cu09 Cu05 Cu0B 62.67(4) . . ?
Cu0B Cu05 Cu04 51.99(3) . . ?
Cu0B Cu05 Cu07 83.97(5) . 2_655 ?
Se02 Cu06 Cu05 57.67(3) . . ?
Se02 Cu06 Cu08 102.71(4) . . ?
Se02 Cu06 Cu0B 146.90(5) . 3_665 ?
Se02 Cu06 Cu0C 53.15(4) . . ?
Se03 Cu06 Se02 103.39(4) . . ?
Se03 Cu06 Cu05 124.34(5) . . ?
Se03 Cu06 Cu08 145.00(5) . . ?
Se03 Cu06 Cu0B 91.22(4) . 3_665 ?
Se03 Cu06 Cu0C 53.84(4) . . ?
Cu05 Cu06 Cu08 55.61(3) . . ?
Cu05 Cu06 Cu0B 89.52(4) . 3_665 ?
Cu05 Cu06 Cu0C 102.63(5) . . ?
Cu08 Cu06 Cu0C 155.71(5) . . ?
Cu0B Cu06 Cu08 54.79(4) 3_665 . ?
Cu0B Cu06 Cu0C 143.94(5) 3_665 . ?
O00L Cu06 Se02 113.62(15) . . ?
O00L Cu06 Se03 109.23(15) . . ?
O00L Cu06 Cu05 126.41(15) . . ?
O00L Cu06 Cu08 80.66(14) . . ?
O00L Cu06 Cu0B 88.34(15) . 3_665 ?
O00L Cu06 Cu0C 109.82(15) . . ?
Cu04 Cu07 Cu04 64.31(5) 11_657 2_655 ?
Cu04 Cu07 Cu04 94.34(6) 3_665 11_657 ?
Cu04 Cu07 Cu04 60.45(5) 3_665 2_655 ?
Cu04 Cu07 Cu04 94.34(6) 12_667 2_655 ?
Cu04 Cu07 Cu04 64.62(5) 3_665 12_667 ?
Cu04 Cu07 Cu04 60.45(5) 12_667 11_657 ?
Cu04 Cu07 Cu05 133.80(5) 3_665 12_667 ?
Cu04 Cu07 Cu05 59.52(3) 11_657 12_667 ?
Cu04 Cu07 Cu05 59.52(3) 2_655 3_665 ?
Cu04 Cu07 Cu05 122.32(6) 11_657 3_665 ?
Cu04 Cu07 Cu05 122.32(6) 2_655 12_667 ?
Cu04 Cu07 Cu05 69.26(3) 12_667 12_667 ?
Cu04 Cu07 Cu05 133.80(5) 12_667 3_665 ?
Cu04 Cu07 Cu05 69.26(3) 3_665 3_665 ?
Cu04 Cu07 Cu09 126.74(6) 12_667 3_665 ?
Cu04 Cu07 Cu09 117.39(3) 11_657 12_667 ?
Cu04 Cu07 Cu09 93.91(4) 3_665 3_665 ?
Cu04 Cu07 Cu09 93.91(4) 12_667 12_667 ?
Cu04 Cu07 Cu09 126.74(6) 3_665 12_667 ?
Cu04 Cu07 Cu09 171.06(7) 2_655 12_667 ?
Cu04 Cu07 Cu09 171.06(7) 11_657 3_665 ?
Cu04 Cu07 Cu09 117.39(3) 2_655 3_665 ?
Cu05 Cu07 Cu05 156.36(7) 12_667 3_665 ?
Cu05 Cu07 Cu09 116.15(6) 3_665 12_667 ?
Cu05 Cu07 Cu09 57.99(3) 12_667 12_667 ?
Cu05 Cu07 Cu09 57.99(3) 3_665 3_665 ?
Cu05 Cu07 Cu09 116.15(6) 12_667 3_665 ?
Cu09 Cu07 Cu09 59.45(5) 3_665 12_667 ?
Cu0D Cu07 Cu04 126.48(6) . 11_657 ?
Cu0D Cu07 Cu04 126.48(6) . 2_655 ?
Cu0D Cu07 Cu04 66.28(5) . 12_667 ?
Cu0D Cu07 Cu04 66.28(5) . 3_665 ?
Cu0D Cu07 Cu05 97.70(4) . 3_665 ?
Cu0D Cu07 Cu05 97.70(4) . 12_667 ?
Cu0D Cu07 Cu09 60.47(5) . 3_665 ?
Cu0D Cu07 Cu09 60.47(5) . 12_667 ?
Se1 Cu08 Se1 105.52(5) . 3_665 ?
Se1 Cu08 Cu05 59.00(3) . . ?
Se1 Cu08 Cu05 125.06(5) 3_665 . ?
Se1 Cu08 Cu06 122.28(5) 3_665 . ?
Se1 Cu08 Cu06 114.03(4) . . ?
Se1 Cu08 Cu0A 54.34(3) 3_665 . ?
Se1 Cu08 Cu0A 55.13(3) . . ?
Se1 Cu08 Cu0B 138.44(5) . 3_665 ?
Se1 Cu08 Cu0B 63.15(4) 3_665 3_665 ?
Cu05 Cu08 Cu06 56.88(4) . . ?
Cu05 Cu08 Cu0A 105.64(4) . . ?
Cu05 Cu08 Cu0B 93.43(4) . 3_665 ?
Cu06 Cu08 Cu0A 158.32(5) . . ?
Cu0B Cu08 Cu06 59.28(4) 3_665 . ?
Cu0B Cu08 Cu0A 114.27(5) 3_665 . ?
O00N Cu08 Se1 109.48(15) . 3_665 ?
O00N Cu08 Se1 124.30(15) . . ?
O00N Cu08 Cu05 122.65(15) . . ?
O00N Cu08 Cu06 81.02(14) . . ?
O00N Cu08 Cu0A 120.65(14) . . ?
O00N Cu08 Cu0B 96.28(15) . 3_665 ?
Se02 Cu09 Cu05 58.62(4) . . ?
Se02 Cu09 Cu07 81.82(4) . 2_655 ?
Se02 Cu09 Cu09 101.30(3) . 10_557 ?
Se02 Cu09 Cu0B 116.04(5) . . ?
Se02 Cu09 Cu0D 136.38(6) . 2_655 ?
Cu05 Cu09 Cu07 60.34(3) . 2_655 ?
Cu05 Cu09 Cu09 119.24(3) . 10_557 ?
Cu05 Cu09 Cu0B 59.55(4) . . ?
Cu07 Cu09 Cu0B 81.80(4) 2_655 . ?
Cu09 Cu09 Cu07 60.27(3) 10_557 2_655 ?
Cu09 Cu09 Cu0B 121.75(3) 10_557 . ?
Cu0D Cu09 Cu05 95.30(5) 2_655 . ?
Cu0D Cu09 Cu07 54.56(5) 2_655 2_655 ?
Cu0D Cu09 Cu09 58.91(3) 2_655 10_557 ?
Cu0D Cu09 Cu0B 63.22(4) 2_655 . ?
O00O Cu09 Se02 109.39(18) . . ?
O00O Cu09 Cu05 111.46(17) . . ?
O00O Cu09 Cu07 160.87(16) . 2_655 ?
O00O Cu09 Cu09 129.00(17) . 10_557 ?
O00O Cu09 Cu0B 79.33(15) . . ?
O00O Cu09 Cu0D 112.85(18) . 2_655 ?
Se1 Cu0A Se1 100.53(4) . 2_655 ?
Se1 Cu0A Se1 100.53(4) . 3_665 ?
Se1 Cu0A Se1 100.52(4) 2_655 3_665 ?
Se1 Cu0A Cu08 50.72(3) . . ?
Se1 Cu0A Cu08 122.47(6) . 3_665 ?
Se1 Cu0A Cu08 122.47(6) 3_665 2_655 ?
Se1 Cu0A Cu08 50.72(3) 2_655 2_655 ?
Se1 Cu0A Cu08 122.47(6) 2_655 . ?
Se1 Cu0A Cu08 50.72(3) 3_665 3_665 ?
Se1 Cu0A Cu08 53.39(3) 2_655 3_665 ?
Se1 Cu0A Cu08 53.39(3) 3_665 . ?
Se1 Cu0A Cu08 53.39(3) . 2_655 ?
Cu08 Cu0A Cu08 97.02(4) 2_655 . ?
Cu08 Cu0A Cu08 97.02(4) 2_655 3_665 ?
Cu08 Cu0A Cu08 97.02(4) . 3_665 ?
P00E Cu0A Se1 117.38(3) . 2_655 ?
P00E Cu0A Se1 117.38(3) . 3_665 ?
P00E Cu0A Se1 117.38(3) . . ?
P00E Cu0A Cu08 120.12(3) . 2_655 ?
P00E Cu0A Cu08 120.12(3) . 3_665 ?
P00E Cu0A Cu08 120.12(3) . . ?
Se1 Cu0B Cu06 123.20(5) . 2_655 ?
Se1 Cu0B Cu09 103.56(4) . . ?
Se1 Cu0B Cu0D 143.42(5) . 2_655 ?
Cu04 Cu0B Se1 93.84(4) . . ?
Cu04 Cu0B Cu05 71.14(4) . . ?
Cu04 Cu0B Cu06 72.68(4) . 2_655 ?
Cu04 Cu0B Cu08 80.78(4) . 2_655 ?
Cu04 Cu0B Cu09 95.69(4) . . ?
Cu04 Cu0B Cu0D 62.50(5) . 2_655 ?
Cu05 Cu0B Se1 55.02(3) . . ?
Cu05 Cu0B Cu06 143.43(5) . 2_655 ?
Cu05 Cu0B Cu09 57.78(4) . . ?
Cu05 Cu0B Cu0D 89.63(5) . 2_655 ?
Cu06 Cu0B Cu09 131.99(5) 2_655 . ?
Cu06 Cu0B Cu0D 78.34(5) 2_655 2_655 ?
Cu08 Cu0B Se1 57.41(3) 2_655 . ?
Cu08 Cu0B Cu05 102.82(5) 2_655 . ?
Cu08 Cu0B Cu06 65.94(4) 2_655 2_655 ?
Cu08 Cu0B Cu09 160.00(6) 2_655 . ?
Cu08 Cu0B Cu0D 135.01(6) 2_655 2_655 ?
Cu09 Cu0B Cu0D 55.96(4) . 2_655 ?
O00K Cu0B Se1 96.79(15) . . ?
O00K Cu0B Cu04 168.40(16) . . ?
O00K Cu0B Cu05 119.07(16) . . ?
O00K Cu0B Cu06 97.47(16) . 2_655 ?
O00K Cu0B Cu08 101.09(14) . 2_655 ?
O00K Cu0B Cu09 86.35(15) . . ?
O00K Cu0B Cu0D 110.17(15) . 2_655 ?
Se02 Cu0C Se02 92.31(6) . 10_557 ?
Se02 Cu0C Se03 101.48(5) 10_557 . ?
Se02 Cu0C Se03 101.48(5) . . ?
Se02 Cu0C Cu06 52.65(3) 10_557 10_557 ?
Se02 Cu0C Cu06 116.57(6) . 10_557 ?
Se02 Cu0C Cu06 116.57(6) 10_557 . ?
Se02 Cu0C Cu06 52.65(3) . . ?
Se03 Cu0C Cu06 52.30(3) . 10_557 ?
Se03 Cu0C Cu06 52.30(3) . . ?
Cu06 Cu0C Cu06 93.88(6) 10_557 . ?
P00F Cu0C Se02 114.52(6) . 10_557 ?
P00F Cu0C Se02 114.53(6) . . ?
P00F Cu0C Se03 126.48(10) . . ?
P00F Cu0C Cu06 127.42(5) . . ?
P00F Cu0C Cu06 127.42(5) . 10_557 ?
Se03 Cu0D Cu04 96.20(6) . 12_667 ?
Se03 Cu0D Cu04 96.20(6) . 3_665 ?
Se03 Cu0D Cu07 151.71(9) . . ?
Se03 Cu0D Cu09 136.51(6) . 12_667 ?
Se03 Cu0D Cu09 136.51(6) . 3_665 ?
Se03 Cu0D Cu0B 91.77(4) . 12_667 ?
Se03 Cu0D Cu0B 91.77(4) . 3_665 ?
Cu04 Cu0D Cu04 60.70(5) 12_667 3_665 ?
Cu04 Cu0D Cu0B 53.42(3) 12_667 12_667 ?
Cu04 Cu0D Cu0B 114.11(6) 3_665 12_667 ?
Cu04 Cu0D Cu0B 53.42(3) 3_665 3_665 ?
Cu04 Cu0D Cu0B 114.11(6) 12_667 3_665 ?
Cu07 Cu0D Cu04 59.94(5) . 12_667 ?
Cu07 Cu0D Cu04 59.94(5) . 3_665 ?
Cu07 Cu0D Cu09 64.97(5) . 3_665 ?
Cu07 Cu0D Cu09 64.97(5) . 12_667 ?
Cu07 Cu0D Cu0B 85.57(4) . 3_665 ?
Cu07 Cu0D Cu0B 85.57(4) . 12_667 ?
Cu09 Cu0D Cu04 92.89(5) 3_665 3_665 ?
Cu09 Cu0D Cu04 124.91(7) 3_665 12_667 ?
Cu09 Cu0D Cu04 92.89(5) 12_667 12_667 ?
Cu09 Cu0D Cu04 124.91(7) 12_667 3_665 ?
Cu09 Cu0D Cu09 62.18(6) 12_667 3_665 ?
Cu09 Cu0D Cu0B 122.60(6) 12_667 3_665 ?
Cu09 Cu0D Cu0B 60.81(3) 3_665 3_665 ?
Cu09 Cu0D Cu0B 60.81(3) 12_667 12_667 ?
Cu09 Cu0D Cu0B 122.60(6) 3_665 12_667 ?
Cu0B Cu0D Cu0B 167.37(8) 12_667 3_665 ?
C1 P00E Cu0A 113.7(2) 2_655 . ?
C1 P00E Cu0A 113.7(2) . . ?
C1 P00E Cu0A 113.7(2) 3_665 . ?
C1 P00E C1 105.0(2) 3_665 . ?
C1 P00E C1 105.0(2) 3_665 2_655 ?
C1 P00E C1 105.0(2) 2_655 . ?
C016 P00F Cu0C 109.6(4) . . ?
C016 P00F C01B 104.8(4) . . ?
C016 P00F C01B 104.8(4) . 10_557 ?
C01B P00F Cu0C 116.6(3) . . ?
C01B P00F Cu0C 116.6(3) 10_557 . ?
C01B P00F C01B 103.2(5) . 10_557 ?
C00U O00K Cu0B 119.1(5) . . ?
C00S O00L Cu06 122.8(5) . . ?
C00S O00N Cu08 123.0(4) . . ?
C00U O00O Cu09 124.4(5) . . ?
O00L C00S C013 115.0(6) . . ?
O00N C00S O00L 130.4(7) . . ?
O00N C00S C013 114.5(6) . . ?
C00Z C1 P00E 118.4(5) . . ?
C015 C1 P00E 122.7(6) . . ?
C015 C1 C00Z 118.9(7) . . ?
O00K C00U O00O 130.2(7) . . ?
O00K C00U C01H 116.4(6) . . ?
O00O C00U C01H 113.4(6) . . ?
C011 C00V Se02 120.2(6) . . ?
C011 C00V C014 121.6(7) . . ?
C014 C00V Se02 118.1(6) . . ?
C00X C00W Se1 119.8(5) . . ?
C00Y C00W Se1 119.4(5) . . ?
C00Y C00W C00X 120.8(6) . . ?
C00W C00X H00X 120.6 . . ?
C01C C00X C00W 118.8(7) . . ?
C01C C00X H00X 120.6 . . ?
C00W C00Y H00Y 120.4 . . ?
C01D C00Y C00W 119.3(7) . . ?
C01D C00Y H00Y 120.4 . . ?
C1 C00Z H00Z 119.9 . . ?
C018 C00Z C1 120.2(7) . . ?
C018 C00Z H00Z 119.9 . . ?
C01E C010 Se03 119.3(5) . . ?
C01E C010 Se03 119.3(5) 10_557 . ?
C01E C010 C01E 121.3(11) . 10_557 ?
C00V C011 H011 120.5 . . ?
C00V C011 C01F 119.0(8) . . ?
C01F C011 H011 120.5 . . ?
C017 C012 H012 120.3 . . ?
C018 C012 H012 120.3 . . ?
C018 C012 C017 119.4(7) . . ?
F00H C013 F00M 106.1(6) . . ?
F00H C013 C00S 113.1(6) . . ?
F00J C013 F00H 107.3(6) . . ?
F00J C013 F00M 107.1(6) . . ?
F00J C013 C00S 113.2(6) . . ?
F00M C013 C00S 109.6(6) . . ?
C00V C014 H014 121.0 . . ?
C00V C014 C01L 118.0(8) . . ?
C01L C014 H014 121.0 . . ?
C1 C015 H015 119.8 . . ?
C017 C015 C1 120.5(8) . . ?
C017 C015 H015 119.8 . . ?
C01I C016 P00F 120.4(6) 10_557 . ?
C01I C016 P00F 120.4(6) . . ?
C01I C016 C01I 119.2(12) 10_557 . ?
C012 C017 H017 120.0 . . ?
C015 C017 C012 119.9(8) . . ?
C015 C017 H017 120.0 . . ?
C00Z C018 C012 120.9(8) . . ?
C00Z C018 H018 119.5 . . ?
C012 C018 H018 119.5 . . ?
C01C C019 H019 120.4 . . ?
C01D C019 H019 120.4 . . ?
C01D C019 C01C 119.2(7) . . ?
C01B C01A H01A 119.6 . . ?
C01B C01A C01N 120.7(8) . . ?
C01N C01A H01A 119.6 . . ?
C01A C01B P00F 118.3(6) . . ?
C01A C01B C01J 119.5(8) . . ?
C01J C01B P00F 122.1(7) . . ?
C00X C01C C019 120.9(7) . . ?
C00X C01C H01C 119.5 . . ?
C019 C01C H01C 119.5 . . ?
C00Y C01D H01D 119.5 . . ?
C019 C01D C00Y 121.0(7) . . ?
C019 C01D H01D 119.5 . . ?
C010 C01E H01E 120.6 . . ?
C01O C01E C010 118.8(8) . . ?
C01O C01E H01E 120.6 . . ?
C011 C01F H01F 119.7 . . ?
C01G C01F C011 120.6(9) . . ?
C01G C01F H01F 119.7 . . ?
C01F C01G H01G 120.1 . . ?
C01F C01G C01L 119.8(7) . . ?
C01L C01G H01G 120.1 . . ?
F00P C01H F00Q 106.1(7) . . ?
F00P C01H F00R 106.2(7) . . ?
F00P C01H C00U 112.4(7) . . ?
F00Q C01H F00R 108.3(8) . . ?
F00Q C01H C00U 112.8(6) . . ?
F00R C01H C00U 110.7(6) . . ?
C016 C01I H01I 120.0 . . ?
C01Q C01I C016 120.0(10) . . ?
C01Q C01I H01I 120.0 . . ?
C01B C01J H01J 120.0 . . ?
C01B C01J C01K 120.0(9) . . ?
C01K C01J H01J 120.0 . . ?
C01J C01K H01K 120.8 . . ?
C01M C01K C01J 118.4(9) . . ?
C01M C01K H01K 120.8 . . ?
C014 C01L H01L 119.5 . . ?
C01G C01L C014 120.9(9) . . ?
C01G C01L H01L 119.5 . . ?
C01K C01M H01M 119.0 . . ?
C01N C01M C01K 121.9(9) . . ?
C01N C01M H01M 119.0 . . ?
C01A C01N H01N 120.3 . . ?
C01M C01N C01A 119.3(9) . . ?
C01M C01N H01N 120.3 . . ?
C01E C01O H01O 119.6 . . ?
C01E C01O C01P 120.8(9) . . ?
C01P C01O H01O 119.6 . . ?
C01O C01P C01O 119.2(14) 10_557 . ?
C01O C01P H01P 120.4 . . ?
C01O C01P H01P 120.4 10_557 . ?
C01I C01Q H01Q 119.7 . . ?
C01I C01Q C01R 120.6(11) . . ?
C01R C01Q H01Q 119.7 . . ?
C01Q C01R C01Q 119.6(14) 10_557 . ?
C01Q C01R H01R 120.2 10_557 . ?
C01Q C01R H01R 120.2 . . ?
Cl1 C2 H2A 110.4 . . ?
Cl1 C2 H2B 110.4 . . ?
Cl2 C2 Cl1 106.8(11) . . ?
Cl2 C2 H2A 110.4 . . ?
Cl2 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
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
Se1 Cu05 2.4610(11) . ?
Se1 Cu08 2.4120(12) . ?
Se1 Cu08 2.5260(12) 2_655 ?
Se1 Cu0A 2.5565(10) . ?
Se1 Cu0B 2.6751(12) . ?
Se1 C00W 1.931(6) . ?
Se02 Cu05 2.4703(12) . ?
Se02 Cu06 2.5025(12) . ?
Se02 Cu09 2.4347(13) . ?
Se02 Cu0C 2.5189(12) . ?
Se02 C00V 1.947(7) . ?
Se03 Cu06 2.4948(11) . ?
Se03 Cu06 2.4948(11) 10_557 ?
Se03 Cu0C 2.5458(18) . ?
Se03 Cu0D 2.3811(19) . ?
Se03 C010 1.946(11) . ?
Cu04 Cu04 2.6292(17) 3_665 ?
Cu04 Cu04 2.6291(17) 2_655 ?
Cu04 Cu04 2.7858(17) 10_557 ?
Cu04 Cu05 2.6232(13) 2_655 ?
Cu04 Cu05 2.9973(14) . ?
Cu04 Cu07 2.6170(16) 3_665 ?
Cu04 Cu07 2.6061(15) 2_655 ?
Cu04 Cu0B 2.4955(13) . ?
Cu04 Cu0D 2.7565(17) 2_655 ?
Cu05 Cu06 2.6155(14) . ?
Cu05 Cu07 2.6674(9) 2_655 ?
Cu05 Cu08 2.5770(13) . ?
Cu05 Cu09 2.6028(14) . ?
Cu05 Cu0B 2.6525(15) . ?
Cu06 Cu08 2.8856(14) . ?
Cu06 Cu0B 2.7166(15) 3_665 ?
Cu06 Cu0C 3.0289(14) . ?
Cu06 O00L 2.019(5) . ?
Cu07 Cu09 2.7016(16) 3_665 ?
Cu07 Cu09 2.7016(16) 12_667 ?
Cu07 Cu0D 2.429(2) . ?
Cu08 Cu0A 2.9973(13) . ?
Cu08 Cu0B 2.5819(14) 3_665 ?
Cu08 O00N 1.992(5) . ?
Cu09 Cu09 2.6793(19) 10_557 ?
Cu09 Cu0B 2.7333(14) . ?
Cu09 Cu0D 2.5945(18) 2_655 ?
Cu09 O00O 2.038(5) . ?
Cu0A P00E 2.236(3) . ?
Cu0B Cu0D 2.7950(10) 2_655 ?
Cu0B O00K 1.972(5) . ?
Cu0C P00F 2.243(3) . ?
P00E C1 1.835(7) 3_665 ?
P00E C1 1.835(7) 2_655 ?
P00E C1 1.835(7) . ?
P00F C016 1.837(13) . ?
P00F C01B 1.838(8) . ?
P00F C01B 1.838(8) 10_557 ?
F00H C013 1.336(9) . ?
F00J C013 1.323(9) . ?
O00K C00U 1.232(9) . ?
O00L C00S 1.253(8) . ?
F00M C013 1.349(9) . ?
O00N C00S 1.243(9) . ?
O00O C00U 1.236(9) . ?
F00P C01H 1.307(10) . ?
F00Q C01H 1.313(9) . ?
F00R C01H 1.312(10) . ?
C00S C013 1.534(10) . ?
C1 C00Z 1.396(10) . ?
C1 C015 1.388(10) . ?
C00U C01H 1.550(10) . ?
C00V C011 1.376(11) . ?
C00V C014 1.381(11) . ?
C00W C00X 1.385(10) . ?
C00W C00Y 1.386(10) . ?
C00X H00X 0.9500 . ?
C00X C01C 1.378(10) . ?
C00Y H00Y 0.9500 . ?
C00Y C01D 1.384(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.367(11) . ?
C010 C01E 1.375(9) 10_557 ?
C010 C01E 1.375(9) . ?
C011 H011 0.9500 . ?
C011 C01F 1.393(11) . ?
C012 H012 0.9500 . ?
C012 C017 1.387(12) . ?
C012 C018 1.382(12) . ?
C014 H014 0.9500 . ?
C014 C01L 1.395(11) . ?
C015 H015 0.9500 . ?
C015 C017 1.383(11) . ?
C016 C01I 1.395(11) 10_557 ?
C016 C01I 1.395(11) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01C 1.397(12) . ?
C019 C01D 1.364(12) . ?
C01A H01A 0.9500 . ?
C01A C01B 1.364(12) . ?
C01A C01N 1.403(13) . ?
C01B C01J 1.395(11) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01O 1.359(13) . ?
C01F H01F 0.9500 . ?
C01F C01G 1.361(14) . ?
C01G H01G 0.9500 . ?
C01G C01L 1.384(15) . ?
C01I H01I 0.9500 . ?
C01I C01Q 1.369(14) . ?
C01J H01J 0.9500 . ?
C01J C01K 1.405(13) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.384(15) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.348(14) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01P 1.374(12) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.381(13) . ?
C01R H01R 0.9500 . ?
Cl1 C2 1.92(2) . ?
Cl2 C2 1.774(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C00W C00X C01C 178.2(6) . . . . ?
Se1 C00W C00Y C01D -178.1(6) . . . . ?
Se02 C00V C011 C01F -179.8(6) . . . . ?
Se02 C00V C014 C01L -179.7(7) . . . . ?
Se03 C010 C01E C01O -178.4(9) . . . . ?
Cu06 O00L C00S O00N 4.1(11) . . . . ?
Cu06 O00L C00S C013 -179.9(5) . . . . ?
Cu08 O00N C00S O00L -16.6(11) . . . . ?
Cu08 O00N C00S C013 167.4(5) . . . . ?
Cu09 O00O C00U O00K 0.2(13) . . . . ?
Cu09 O00O C00U C01H 179.4(5) . . . . ?
Cu0A P00E C1 C00Z -36.2(6) . . . . ?
Cu0A P00E C1 C015 143.8(5) . . . . ?
Cu0B O00K C00U O00O -7.4(12) . . . . ?
Cu0B O00K C00U C01H 173.5(5) . . . . ?
Cu0C P00F C016 C01I 89.9(9) . . . 10_557 ?
Cu0C P00F C016 C01I -89.9(9) . . . . ?
Cu0C P00F C01B C01A -21.7(8) . . . . ?
Cu0C P00F C01B C01J 161.6(7) . . . . ?
P00E C1 C00Z C018 176.6(6) . . . . ?
P00E C1 C015 C017 -176.6(6) . . . . ?
P00F C016 C01I C01Q 176.7(8) . . . . ?
P00F C01B C01J C01K 175.2(8) . . . . ?
O00K C00U C01H F00P -133.2(8) . . . . ?
O00K C00U C01H F00Q -13.3(11) . . . . ?
O00K C00U C01H F00R 108.2(9) . . . . ?
O00L C00S C013 F00H 30.8(10) . . . . ?
O00L C00S C013 F00J 153.0(6) . . . . ?
O00L C00S C013 F00M -87.4(8) . . . . ?
O00N C00S C013 F00H -152.6(7) . . . . ?
O00N C00S C013 F00J -30.3(9) . . . . ?
O00N C00S C013 F00M 89.2(8) . . . . ?
O00O C00U C01H F00P 47.5(10) . . . . ?
O00O C00U C01H F00Q 167.4(8) . . . . ?
O00O C00U C01H F00R -71.1(10) . . . . ?
C1 P00E C1 C00Z -161.1(6) 3_665 . . . ?
C1 P00E C1 C00Z 88.6(7) 2_655 . . . ?
C1 P00E C1 C015 18.9(7) 3_665 . . . ?
C1 P00E C1 C015 -91.4(5) 2_655 . . . ?
C1 C00Z C018 C012 0.4(12) . . . . ?
C1 C015 C017 C012 -0.5(12) . . . . ?
C00V C011 C01F C01G -0.6(12) . . . . ?
C00V C014 C01L C01G -0.5(14) . . . . ?
C00W C00X C01C C019 0.8(13) . . . . ?
C00W C00Y C01D C019 -1.1(12) . . . . ?
C00X C00W C00Y C01D 1.0(11) . . . . ?
C00Y C00W C00X C01C -0.9(11) . . . . ?
C00Z C1 C015 C017 3.4(11) . . . . ?
C010 C01E C01O C01P 4(2) . . . . ?
C011 C00V C014 C01L 1.2(12) . . . . ?
C011 C01F C01G C01L 1.3(14) . . . . ?
C014 C00V C011 C01F -0.7(11) . . . . ?
C015 C1 C00Z C018 -3.4(11) . . . . ?
C016 P00F C01B C01A -143.0(7) . . . . ?
C016 P00F C01B C01J 40.3(8) . . . . ?
C016 C01I C01Q C01R 3.7(17) . . . . ?
C017 C012 C018 C00Z 2.6(12) . . . . ?
C018 C012 C017 C015 -2.5(12) . . . . ?
C01A C01B C01J C01K -1.5(14) . . . . ?
C01B P00F C016 C01I 35.9(10) . . . . ?
C01B P00F C016 C01I -144.2(9) . . . 10_557 ?
C01B P00F C016 C01I -35.9(10) 10_557 . . 10_557 ?
C01B P00F C016 C01I 144.2(9) 10_557 . . . ?
C01B P00F C01B C01A 107.5(7) 10_557 . . . ?
C01B P00F C01B C01J -69.2(9) 10_557 . . . ?
C01B C01A C01N C01M 2.0(15) . . . . ?
C01B C01J C01K C01M 2.6(16) . . . . ?
C01C C019 C01D C00Y 1.0(13) . . . . ?
C01D C019 C01C C00X -0.9(14) . . . . ?
C01E C010 C01E C01O -1(2) 10_557 . . . ?
C01E C01O C01P C01O -6(3) . . . 10_557 ?
C01F C01G C01L C014 -0.7(15) . . . . ?
C01I C016 C01I C01Q -3.2(19) 10_557 . . . ?
C01I C01Q C01R C01Q -4(2) . . . 10_557 ?
C01J C01K C01M C01N -1.5(16) . . . . ?
C01K C01M C01N C01A -0.8(16) . . . . ?
C01N C01A C01B P00F -177.6(7) . . . . ?
C01N C01A C01B C01J -0.8(14) . . . . ?
