#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:31:17 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571521.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_1571521
loop_
_publ_author_name
'Zhou, Huimin'
'Yang, Tao'
'Deng, Huijuan'
'Yun, Yapei'
'Jin, Shan'
'Xiong, Lin'
'Zhu, Manzhou'
_publ_section_title
;
 An insight, at the atomic level, into the structure and catalytic
 properties of the isomers of the Cu₂₂ cluster.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              10318
_journal_page_last               10324
_journal_paper_doi               10.1039/d4nr00973h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C204 H146 Cu22 F24 P8 Se16, 2(C H2 Cl2)'
_chemical_formula_sum            'C206 H150 Cl4 Cu22 F24 P8 Se16.01'
_chemical_formula_weight         6132.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-20 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                117.328(5)
_cell_angle_beta                 103.867(6)
_cell_angle_gamma                98.797(6)
_cell_formula_units_Z            1
_cell_length_a                   17.7264(14)
_cell_length_b                   19.5316(15)
_cell_length_c                   19.7763(13)
_cell_measurement_reflns_used    38019
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.51
_cell_measurement_theta_min      3.87
_cell_volume                     5624.4(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  stoe
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51756
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.461
_diffrn_reflns_theta_min         3.866
_exptl_absorpt_coefficient_mu    6.668
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       rod
_exptl_crystal_F_000             2972
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         20107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+5.6371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17595
_reflns_number_total             20107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr00973h2.cif
_cod_data_source_block           1_sq_s
_cod_depositor_comments
'Adding full bibliography for 1571521--1571522.cif.'
_cod_original_cell_volume        5624.4(8)
_cod_database_code               1571521
_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.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C017(H017), C01A(H01A), C01D(H01D), C01E(H01E), C01J(H01J), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01S(H01S),
 C01T(H01T), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022),
 C023(H023), C024(H024), C026(H026), C027(H027), C029(H029), C02A(H02A),
 C02B(H02B), C02D(H02D), C02F(H02F), C02H(H02H), C02J(H02J), C02K(H02K),
 C02L(H02L), C02M(H02M), C02N(H02N), C02R(H02R), C02S(H02S), C02U(H02U),
 C02V(H02V), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031),
 C033(H033), C034(H034), C035(H035), C036(H036), C037(H037), C038(H038),
 C039(H039), C03A(H03A), C03B(H03B), C03C(H03C), C03D(H03D), C03E(H03E),
 C03F(H03F), C03G(H03G), C03H(H03H), C03I(H03I), C03O(H03O), C4(H4), C0AA(H0AA),
  C5(H5), C7(H7), C9(H9), C19(H19), C22(H22), C1(H1), C2(H2), C4AA(H4AA),
 C2AA(H2AA), C3AA(H3AA), C1AA(H1AA), C5AA(H5AA)
;
_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
Se00 Se 0.61714(2) 0.42893(2) 0.50683(2) 0.01813(6) Uani 1 1 d . . . . .
Se1A Se 0.55286(2) 0.30407(2) 0.62258(2) 0.01953(6) Uani 1 1 d . . . . .
Se2A Se 0.24171(2) 0.32974(2) 0.35502(2) 0.01890(6) Uani 1 1 d . . . . .
Se1 Se 0.39384(2) 0.41315(2) 0.59110(2) 0.01901(6) Uani 1 1 d . . . . .
Se0A Se 0.72735(2) 0.53920(2) 0.76098(2) 0.01834(6) Uani 1 1 d . . . . .
Se2 Se 0.42507(2) 0.37265(2) 0.29371(2) 0.01946(6) Uani 1 1 d . . . . .
Se3 Se 0.54992(2) 0.50814(2) 0.82988(2) 0.02095(7) Uani 1 1 d . . . . .
Se4 Se 0.39450(2) 0.23397(2) 0.37857(2) 0.02060(7) Uani 1 1 d . . . . .
Cu3 Cu 0.61858(2) 0.42664(3) 0.63365(2) 0.01998(9) Uani 1 1 d . . . . .
Cu4 Cu 0.51786(3) 0.50885(3) 0.70907(2) 0.02190(9) Uani 1 1 d . . . . .
Cu5 Cu 0.48249(3) 0.36566(3) 0.41091(2) 0.02227(9) Uani 1 1 d . . . . .
Cu6 Cu 0.67069(3) 0.55696(3) 0.64300(2) 0.02493(10) Uani 1 1 d . . . . .
Cu7 Cu 0.63176(3) 0.42670(3) 0.76541(3) 0.02341(9) Uani 1 1 d . . . . .
Cu8 Cu 0.47280(3) 0.33094(3) 0.52210(3) 0.02335(9) Uani 1 1 d . . . . .
Cu9 Cu 0.51730(2) 0.48705(3) 0.56667(2) 0.02012(9) Uani 1 1 d . . . . .
Cu10 Cu 0.30160(3) 0.28248(3) 0.45105(3) 0.02522(10) Uani 1 1 d . . . . .
Cu11 Cu 0.36015(3) 0.43632(3) 0.48162(3) 0.02361(9) Uani 1 1 d . . . . .
Cu12 Cu 0.41485(3) 0.55617(3) 0.62808(3) 0.02172(9) Uani 1 1 d . . . . .
Cu13 Cu 0.27471(3) 0.32210(3) 0.22313(3) 0.03786(12) Uani 1 1 d . . . . .
P0K P 0.70687(4) 0.39443(5) 0.84932(4) 0.02172(15) Uani 1 1 d . . . . .
P0L P 0.21259(4) 0.19615(5) 0.46057(4) 0.02217(15) Uani 1 1 d . . . . .
P0M P 0.35679(5) 0.63909(5) 0.70308(4) 0.02267(15) Uani 1 1 d . . . . .
P0N P 0.20030(5) 0.21564(5) 0.10408(5) 0.02525(16) Uani 1 1 d . . . . .
C00Q C 0.45781(17) 0.43556(19) 0.82397(18) 0.0226(6) Uani 1 1 d . . . . .
C00R C 0.14916(18) 0.36398(18) 0.37774(19) 0.0250(6) Uani 1 1 d . . . . .
C00S C 0.64220(18) 0.3516(2) 0.88810(18) 0.0264(6) Uani 1 1 d . . . . .
F00T F 0.95430(13) 0.68600(14) 1.14580(13) 0.0510(6) Uani 1 1 d . . . . .
C00U C 0.82886(17) 0.51484(18) 0.76100(18) 0.0215(6) Uani 1 1 d . . . . .
F00V F 0.32998(14) 0.17421(16) -0.15731(14) 0.0537(6) Uani 1 1 d . . . . .
F00W F 0.17420(12) 0.50895(16) 0.85530(13) 0.0492(6) Uani 1 1 d . . . . .
C00X C 0.76186(18) 0.32156(19) 0.81286(18) 0.0249(6) Uani 1 1 d . . . . .
C00Y C 0.62391(18) 0.23982(18) 0.58694(18) 0.0245(6) Uani 1 1 d . . . . .
C00Z C 0.30301(18) 0.60362(19) 0.75500(18) 0.0259(6) Uani 1 1 d . . . . .
F010 F -0.01708(15) -0.05179(14) 0.12781(13) 0.0592(7) Uani 1 1 d . . . . .
F011 F 0.49332(14) 0.24014(18) 0.96168(15) 0.0662(8) Uani 1 1 d . . . . .
F012 F 0.16642(15) -0.08885(13) 0.10681(15) 0.0539(6) Uani 1 1 d . . . . .
C013 C 0.78563(18) 0.48176(19) 0.94115(18) 0.0241(6) Uani 1 1 d . . . . .
F014 F 0.36639(17) 0.05768(17) 0.64869(17) 0.0638(7) Uani 1 1 d . . . . .
C015 C 0.24073(19) 0.1996(2) 0.02343(19) 0.0281(7) Uani 1 1 d . . . . .
C016 C 0.8986(2) 0.6181(2) 1.0782(2) 0.0344(8) Uani 1 1 d . . . . .
C017 C 0.0497(2) 0.2291(2) 0.1145(2) 0.0338(7) Uani 1 1 d . . . . .
H017 H 0.067087 0.222690 0.159971 0.041 Uiso 1 1 calc R . . . .
C018 C 0.14124(18) 0.22923(19) 0.51272(19) 0.0253(6) Uani 1 1 d . . . . .
C019 C 0.18417(19) 0.12093(19) 0.10276(18) 0.0278(7) Uani 1 1 d . . . . .
C01A C 0.89274(19) 0.55167(19) 0.8353(2) 0.0284(7) Uani 1 1 d . . . . .
H01A H 0.886966 0.589640 0.884030 0.034 Uiso 1 1 calc R . . . .
C01B C 0.21776(19) 0.5408(2) 0.82294(19) 0.0345(8) Uani 1 1 d . . . . .
F01C F 0.88896(16) 0.16331(15) 0.72125(18) 0.0637(7) Uani 1 1 d . . . . .
C01D C 0.22552(19) 0.5985(2) 0.5708(2) 0.0318(7) Uani 1 1 d . . . . .
H01D H 0.231792 0.546043 0.551597 0.038 Uiso 1 1 calc R . . . .
C01E C 0.0717(2) 0.2318(2) 0.00039(19) 0.0329(7) Uani 1 1 d . . . . .
H01E H 0.104084 0.226973 -0.032589 0.040 Uiso 1 1 calc R . . . .
F01F F -0.00524(15) 0.29758(17) 0.64827(17) 0.0621(7) Uani 1 1 d . . . . .
C01G C 0.4333(2) 0.7349(2) 0.78156(19) 0.0305(7) Uani 1 1 d . . . . .
F01H F 0.09555(17) 0.6978(2) 0.50625(17) 0.0719(8) Uani 1 1 d . . . . .
F01I F -0.11764(13) 0.27271(15) 0.01367(16) 0.0586(6) Uani 1 1 d . . . . .
C01J C 0.3624(2) 0.0714(2) 0.3475(2) 0.0328(7) Uani 1 1 d . . . . .
H01J H 0.307603 0.072384 0.339425 0.039 Uiso 1 1 calc R . . . .
C01L C 0.31941(19) 0.5415(2) 0.76474(19) 0.0286(7) Uani 1 1 d . . . . .
H01L H 0.360599 0.520205 0.747631 0.034 Uiso 1 1 calc R . . . .
C01M C 0.8055(2) 0.3288(2) 0.7653(2) 0.0303(7) Uani 1 1 d . . . . .
H01M H 0.804902 0.370412 0.753026 0.036 Uiso 1 1 calc R . . . .
C01N C 0.2103(2) 0.1029(2) 0.5357(2) 0.0345(7) Uani 1 1 d . . . . .
H01N H 0.153080 0.094071 0.520354 0.041 Uiso 1 1 calc R . . . .
C01O C 0.8230(2) 0.6230(2) 1.0458(2) 0.0342(7) Uani 1 1 d . . . . .
H01O H 0.809750 0.671900 1.070252 0.041 Uiso 1 1 calc R . . . .
C01P C 0.86271(19) 0.4798(2) 0.9761(2) 0.0313(7) Uani 1 1 d . . . . .
H01P H 0.876424 0.430972 0.952672 0.038 Uiso 1 1 calc R . . . .
C01Q C 0.83793(18) 0.4603(2) 0.68985(19) 0.0261(6) Uani 1 1 d . . . . .
H01Q H 0.794817 0.436402 0.639086 0.031 Uiso 1 1 calc R . . . .
C01R C 0.25674(19) 0.14673(18) 0.51227(18) 0.0255(6) Uani 1 1 d . . . . .
C01S C 0.40991(18) 0.3626(2) 0.75361(19) 0.0264(6) Uani 1 1 d . . . . .
H01S H 0.421639 0.346221 0.705034 0.032 Uiso 1 1 calc R . . . .
C01T C 0.0751(2) -0.0229(2) 0.2501(2) 0.0436(9) Uani 1 1 d . . . . .
H01T H 0.064973 -0.079250 0.229611 0.052 Uiso 1 1 calc R . . . .
C01U C 0.42366(19) 0.14029(19) 0.37146(17) 0.0241(6) Uani 1 1 d . . . . .
C01V C 0.0426(2) 0.2754(3) 0.6025(3) 0.0419(9) Uani 1 1 d . . . . .
C01W C 0.5418(2) 0.2775(3) 0.9371(2) 0.0430(9) Uani 1 1 d . . . . .
C01X C 0.06003(19) 0.1829(2) 0.4825(2) 0.0332(7) Uani 1 1 d . . . . .
H01X H 0.038469 0.135039 0.430228 0.040 Uiso 1 1 calc R . . . .
C01Y C 0.2946(2) 0.2657(2) 0.0326(2) 0.0325(7) Uani 1 1 d . . . . .
H01Y H 0.310717 0.316898 0.081179 0.039 Uiso 1 1 calc R . . . .
C01Z C 0.6205(2) 0.1732(2) 0.5963(2) 0.0355(8) Uani 1 1 d . . . . .
H01Z H 0.584375 0.160390 0.620279 0.043 Uiso 1 1 calc R . . . .
C020 C 0.3018(2) 0.1833(3) -0.0964(2) 0.0409(9) Uani 1 1 d . . . . .
C021 C 0.2199(2) 0.1246(2) -0.0468(2) 0.0378(8) Uani 1 1 d . . . . .
H021 H 0.184146 0.078786 -0.053161 0.045 Uiso 1 1 calc R . . . .
C022 C 0.76680(19) 0.5540(2) 0.97607(18) 0.0284(7) Uani 1 1 d . . . . .
H022 H 0.714716 0.556216 0.951894 0.034 Uiso 1 1 calc R . . . .
C023 C 0.4705(2) 0.7845(2) 0.7583(2) 0.0362(8) Uani 1 1 d . . . . .
H023 H 0.449650 0.771683 0.703562 0.043 Uiso 1 1 calc R . . . .
C024 C 0.7276(2) 0.2099(2) 0.5281(2) 0.0411(8) Uani 1 1 d . . . . .
H024 H 0.764677 0.222842 0.505056 0.049 Uiso 1 1 calc R . . . .
F025 F 0.63562(19) 0.93208(17) 0.94534(16) 0.0771(9) Uani 1 1 d . . . . .
C026 C 0.9738(2) 0.4766(2) 0.7670(2) 0.0377(8) Uani 1 1 d . . . . .
H026 H 1.023151 0.462893 0.769071 0.045 Uiso 1 1 calc R . . . .
C027 C 0.09494(19) 0.3738(2) 0.3220(2) 0.0308(7) Uani 1 1 d . . . . .
H027 H 0.105331 0.367761 0.274889 0.037 Uiso 1 1 calc R . . . .
C028 C -0.0468(2) 0.2547(2) 0.0303(2) 0.0406(9) Uani 1 1 d . . . . .
C029 C 0.9102(2) 0.4409(2) 0.6932(2) 0.0342(7) Uani 1 1 d . . . . .
H029 H 0.916177 0.402905 0.644666 0.041 Uiso 1 1 calc R . . . .
C02A C 0.1719(2) 0.3004(2) 0.5886(2) 0.0326(7) Uani 1 1 d . . . . .
H02A H 0.226895 0.332885 0.609091 0.039 Uiso 1 1 calc R . . . .
C02B C 0.5220(3) 0.0685(3) 0.3738(3) 0.0486(10) Uani 1 1 d . . . . .
H02B H 0.576883 0.067610 0.383461 0.058 Uiso 1 1 calc R . . . .
C02C C 0.14462(19) 0.11528(19) 0.35861(18) 0.0275(7) Uani 1 1 d . . . . .
C02D C 0.9653(2) 0.5319(2) 0.8371(2) 0.0368(8) Uani 1 1 d . . . . .
H02D H 1.009280 0.557036 0.887463 0.044 Uiso 1 1 calc R . . . .
C02E C 0.5687(3) 0.8670(2) 0.8910(2) 0.0529(11) Uani 1 1 d . . . . .
C02F C 0.1043(3) 0.1396(2) 0.3082(2) 0.0537(12) Uani 1 1 d . . . . .
H02F H 0.113996 0.195659 0.327570 0.064 Uiso 1 1 calc R . . . .
C02H C 0.2768(2) 0.5095(2) 0.7991(2) 0.0336(7) Uani 1 1 d . . . . .
H02H H 0.288384 0.466737 0.805925 0.040 Uiso 1 1 calc R . . . .
C02I C 0.2794(2) 0.6625(2) 0.64605(19) 0.0287(7) Uani 1 1 d . . . . .
C02J C 0.0503(3) 0.0836(3) 0.2301(2) 0.0615(14) Uani 1 1 d . . . . .
H02J H 0.023197 0.100500 0.195699 0.074 Uiso 1 1 calc R . . . .
C02K C 0.1349(2) 0.3738(2) 0.4468(2) 0.0367(8) Uani 1 1 d . . . . .
H02K H 0.172603 0.368093 0.485569 0.044 Uiso 1 1 calc R . . . .
C02L C 0.1117(2) -0.0192(2) 0.0472(2) 0.0367(8) Uani 1 1 d . . . . .
H02L H 0.066798 -0.066389 0.008871 0.044 Uiso 1 1 calc R . . . .
C02M C 0.3448(2) 0.3136(2) 0.7544(2) 0.0346(7) Uani 1 1 d . . . . .
H02M H 0.312143 0.263635 0.706301 0.042 Uiso 1 1 calc R . . . .
C02N C 0.5150(2) 0.2597(3) 0.8582(2) 0.0452(10) Uani 1 1 d . . . . .
H02N H 0.462824 0.222384 0.820974 0.054 Uiso 1 1 calc R . . . .
C02O C 0.09847(18) 0.22256(19) 0.06728(18) 0.0273(7) Uani 1 1 d . . . . .
C02P C 0.1725(2) -0.0197(2) 0.1050(2) 0.0395(8) Uani 1 1 d . . . . .
C02R C 0.3275(2) 0.3375(2) 0.8255(2) 0.0410(9) Uani 1 1 d . . . . .
H02R H 0.282919 0.304093 0.826095 0.049 Uiso 1 1 calc R . . . .
C02S C 0.1177(2) 0.0517(2) 0.04638(19) 0.0307(7) Uani 1 1 d . . . . .
H02S H 0.076319 0.053453 0.007123 0.037 Uiso 1 1 calc R . . . .
C02T C 0.0371(2) 0.0036(2) 0.2041(2) 0.0408(9) Uani 1 1 d . . . . .
C02U C 0.3401(2) 0.1584(2) 0.5343(2) 0.0327(7) Uani 1 1 d . . . . .
H02U H 0.372201 0.187845 0.518459 0.039 Uiso 1 1 calc R . . . .
C02V C 0.4398(2) 0.4589(2) 0.8945(2) 0.0327(7) Uani 1 1 d . . . . .
H02V H 0.472050 0.508829 0.942735 0.039 Uiso 1 1 calc R . . . .
C02X C 0.5369(3) 0.8516(2) 0.8133(2) 0.0447(9) Uani 1 1 d . . . . .
H02X H 0.560248 0.886566 0.797651 0.054 Uiso 1 1 calc R . . . .
C02Y C 0.8495(2) 0.2767(2) 0.7357(2) 0.0372(8) Uani 1 1 d . . . . .
H02Y H 0.880170 0.282606 0.704320 0.045 Uiso 1 1 calc R . . . .
C02Z C 0.3749(2) 0.4094(3) 0.8945(2) 0.0419(9) Uani 1 1 d . . . . .
H02Z H 0.363176 0.425556 0.943068 0.050 Uiso 1 1 calc R . . . .
C030 C 0.6698(3) 0.1256(2) 0.5709(3) 0.0461(9) Uani 1 1 d . . . . .
H030 H 0.666743 0.079910 0.577053 0.055 Uiso 1 1 calc R . . . .
C031 C 0.0104(2) 0.2065(2) 0.5283(3) 0.0417(9) Uani 1 1 d . . . . .
H031 H -0.044933 0.174921 0.508190 0.050 Uiso 1 1 calc R . . . .
C032 C 0.8475(2) 0.2166(2) 0.7528(2) 0.0423(9) Uani 1 1 d . . . . .
C033 C 0.2436(2) 0.1175(2) 0.1603(2) 0.0369(8) Uani 1 1 d . . . . .
H033 H 0.288540 0.164382 0.199440 0.044 Uiso 1 1 calc R . . . .
C034 C 0.1299(2) 0.0337(2) 0.3289(2) 0.0347(7) Uani 1 1 d . . . . .
H034 H 0.157185 0.015633 0.362148 0.042 Uiso 1 1 calc R . . . .
C035 C -0.0237(2) 0.2449(2) 0.0962(2) 0.0427(9) Uani 1 1 d . . . . .
H035 H -0.057073 0.248908 0.128077 0.051 Uiso 1 1 calc R . . . .
C036 C 0.2381(2) 0.0467(2) 0.1614(2) 0.0439(9) Uani 1 1 d . . . . .
H036 H 0.278987 0.044260 0.200570 0.053 Uiso 1 1 calc R . . . .
C037 C 0.2504(2) 0.1155(2) -0.1077(2) 0.0437(9) Uani 1 1 d . . . . .
H037 H 0.236427 0.064211 -0.155646 0.052 Uiso 1 1 calc R . . . .
C038 C 0.1628(2) 0.6096(3) 0.5234(2) 0.0401(9) Uani 1 1 d . . . . .
H038 H 0.125672 0.565588 0.472382 0.048 Uiso 1 1 calc R . . . .
C039 C 0.1220(2) 0.3239(2) 0.6345(2) 0.0431(9) Uani 1 1 d . . . . .
H039 H 0.142203 0.372088 0.686460 0.052 Uiso 1 1 calc R . . . .
C03A C 0.8059(2) 0.2061(2) 0.7990(3) 0.0434(9) Uani 1 1 d . . . . .
H03A H 0.806903 0.163671 0.810066 0.052 Uiso 1 1 calc R . . . .
C03B C 0.1997(2) 0.6034(3) 0.8154(2) 0.0454(10) Uani 1 1 d . . . . .
H03B H 0.158696 0.624418 0.833305 0.054 Uiso 1 1 calc R . . . .
C03C C 0.6661(3) 0.3689(3) 0.9678(2) 0.0552(12) Uani 1 1 d . . . . .
H03C H 0.717718 0.406761 1.005709 0.066 Uiso 1 1 calc R . . . .
C03D C 0.6155(3) 0.3317(3) 0.9926(2) 0.0654(15) Uani 1 1 d . . . . .
H03D H 0.631767 0.343687 1.047230 0.079 Uiso 1 1 calc R . . . .
C03E C 0.5661(2) 0.2979(2) 0.8342(2) 0.0346(8) Uani 1 1 d . . . . .
H03E H 0.548440 0.286955 0.779988 0.042 Uiso 1 1 calc R . . . .
C03F C 0.7622(2) 0.2590(2) 0.8293(2) 0.0353(8) Uani 1 1 d . . . . .
H03F H 0.732491 0.252801 0.861330 0.042 Uiso 1 1 calc R . . . .
C03G C 0.3249(2) 0.2582(2) -0.0278(2) 0.0411(9) Uani 1 1 d . . . . .
H03G H 0.360830 0.303611 -0.021956 0.049 Uiso 1 1 calc R . . . .
C03H C 0.3771(2) 0.1271(2) 0.5796(2) 0.0422(9) Uani 1 1 d . . . . .
H03H H 0.434140 0.134641 0.594636 0.051 Uiso 1 1 calc R . . . .
C03I C -0.0016(2) 0.2480(2) -0.0185(2) 0.0400(8) Uani 1 1 d . . . . .
H03I H -0.019890 0.254226 -0.063952 0.048 Uiso 1 1 calc R . . . .
C03O C 0.0094(2) 0.4006(3) 0.4024(3) 0.0553(12) Uani 1 1 d . . . . .
H03O H -0.039045 0.412062 0.410243 0.066 Uiso 1 1 calc R . . . .
C4 C 0.9202(2) 0.5492(2) 1.0454(2) 0.0361(8) Uani 1 1 d . . . . .
H4 H 0.973169 0.548261 1.069107 0.043 Uiso 1 1 calc R . . . .
C0AA C 0.2427(2) 0.6352(2) 0.7809(2) 0.0408(9) Uani 1 1 d . . . . .
H0AA H 0.231266 0.678469 0.774873 0.049 Uiso 1 1 calc R . . . .
C5 C 0.4682(3) 0.7524(2) 0.8611(2) 0.0444(9) Uani 1 1 d . . . . .
H5 H 0.444673 0.718575 0.877835 0.053 Uiso 1 1 calc R . . . .
C6 C 0.3299(2) 0.0859(2) 0.6017(2) 0.0407(8) Uani 1 1 d . . . . .
C7 C 0.5365(3) 0.8185(3) 0.9160(2) 0.0564(12) Uani 1 1 d . . . . .
H7 H 0.560536 0.829862 0.969866 0.068 Uiso 1 1 calc R . . . .
C9 C 0.2469(2) 0.0721(2) 0.5811(2) 0.0409(8) Uani 1 1 d . . . . .
H9 H 0.215740 0.042523 0.597432 0.049 Uiso 1 1 calc R . . . .
C19 C 0.2705(3) 0.7394(3) 0.6732(2) 0.0505(10) Uani 1 1 d . . . . .
H19 H 0.306725 0.784047 0.724254 0.061 Uiso 1 1 calc R . . . .
C22 C 0.2080(3) 0.7503(3) 0.6249(3) 0.0671(14) Uani 1 1 d . . . . .
H22 H 0.201648 0.802516 0.642491 0.080 Uiso 1 1 calc R . . . .
C11 C 0.1564(3) 0.6859(3) 0.5524(3) 0.0494(11) Uani 1 1 d . . . . .
C1 C 0.6780(2) 0.2583(2) 0.5529(2) 0.0305(7) Uani 1 1 d . . . . .
H1 H 0.681233 0.303849 0.546562 0.037 Uiso 1 1 calc R . . . .
C2 C 0.5036(2) 0.1388(2) 0.3848(2) 0.0326(7) Uani 1 1 d . . . . .
H2 H 0.545746 0.185706 0.401517 0.039 Uiso 1 1 calc R . . . .
C4AA C 0.3812(3) 0.0015(2) 0.3356(2) 0.0476(10) Uani 1 1 d . . . . .
H4AA H 0.339037 -0.045721 0.318311 0.057 Uiso 1 1 calc R . . . .
C2AA C 0.0254(2) 0.3924(2) 0.3352(3) 0.0449(9) Uani 1 1 d . . . . .
H2AA H -0.011524 0.399449 0.297087 0.054 Uiso 1 1 calc R . . . .
C3AA C 0.7231(2) 0.1433(2) 0.5367(2) 0.0461(9) Uani 1 1 d . . . . .
H3AA H 0.756523 0.110090 0.519202 0.055 Uiso 1 1 calc R . . . .
C1AA C 0.0643(3) 0.3922(3) 0.4592(3) 0.0523(11) Uani 1 1 d . . . . .
H1AA H 0.053946 0.398869 0.506507 0.063 Uiso 1 1 calc R . . . .
C5AA C 0.4603(3) 0.0000(3) 0.3486(3) 0.0536(11) Uani 1 1 d . . . . .
H5AA H 0.472812 -0.048254 0.340339 0.064 Uiso 1 1 calc R . . . .
Cl1 Cl 0.01931(11) 0.06147(11) 0.59963(9) 0.0983(5) Uani 1 1 d . . . . .
Cl2 Cl 0.12633(10) 0.14858(11) 0.76814(11) 0.0993(5) Uani 1 1 d . . . . .
C24 C 0.0695(4) 0.1561(4) 0.6908(4) 0.0865(18) Uani 1 1 d . . . . .
H24A H 0.105477 0.191351 0.680419 0.104 Uiso 1 1 calc R . . . .
H24B H 0.028278 0.182222 0.707566 0.104 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 0.0181 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'
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
Cu3 Se00 Cu12 166.859(18) . 2_666 ?
Cu5 Se00 Cu3 109.012(18) . . ?
Cu5 Se00 Cu6 128.58(2) . . ?
Cu5 Se00 Cu9 68.201(17) . . ?
Cu5 Se00 Cu11 98.521(19) . 2_666 ?
Cu5 Se00 Cu12 62.448(16) . 2_666 ?
Cu6 Se00 Cu3 59.025(16) . . ?
Cu6 Se00 Cu12 117.164(18) . 2_666 ?
Cu9 Se00 Cu3 65.271(16) . . ?
Cu9 Se00 Cu6 61.589(17) . . ?
Cu9 Se00 Cu11 74.872(17) . 2_666 ?
Cu9 Se00 Cu12 101.660(17) . 2_666 ?
Cu11 Se00 Cu3 116.536(19) 2_666 . ?
Cu11 Se00 Cu6 59.026(16) 2_666 . ?
Cu11 Se00 Cu12 58.138(15) 2_666 2_666 ?
Cu3 Se1A Cu7 62.276(17) . . ?
Cu3 Se1A Cu8 66.362(17) . . ?
Cu8 Se1A Cu7 116.40(2) . . ?
C00Y Se1A Cu3 101.21(9) . . ?
C00Y Se1A Cu7 109.35(9) . . ?
C00Y Se1A Cu8 115.22(9) . . ?
Cu6 Se2A Cu10 119.183(19) 2_666 . ?
Cu6 Se2A Cu11 58.955(16) 2_666 . ?
Cu6 Se2A Cu13 54.817(16) 2_666 . ?
Cu10 Se2A Cu13 131.590(19) . . ?
Cu11 Se2A Cu10 65.501(17) . . ?
Cu11 Se2A Cu13 107.831(18) . . ?
C00R Se2A Cu6 105.37(9) . 2_666 ?
C00R Se2A Cu10 108.93(9) . . ?
C00R Se2A Cu11 102.52(10) . . ?
C00R Se2A Cu13 119.02(9) . . ?
Cu4 Se1 Cu9 61.475(15) . . ?
Cu4 Se1 Cu10 158.421(19) . . ?
Cu4 Se1 Cu12 65.935(17) . . ?
Cu8 Se1 Cu4 91.339(19) . . ?
Cu8 Se1 Cu9 62.420(16) . . ?
Cu8 Se1 Cu10 67.275(17) . . ?
Cu8 Se1 Cu12 122.960(19) . . ?
Cu10 Se1 Cu9 107.846(18) . . ?
Cu11 Se1 Cu4 117.069(19) . . ?
Cu11 Se1 Cu8 86.375(18) . . ?
Cu11 Se1 Cu9 62.285(16) . . ?
Cu11 Se1 Cu10 66.430(17) . . ?
Cu11 Se1 Cu12 63.625(17) . . ?
Cu12 Se1 Cu9 60.753(16) . . ?
Cu12 Se1 Cu10 127.557(18) . . ?
Cu3 Se0A Cu6 59.417(16) . . ?
Cu3 Se0A Cu7 60.213(16) . . ?
Cu3 Se0A Cu13 111.118(19) . 2_666 ?
Cu6 Se0A Cu7 115.359(19) . . ?
Cu6 Se0A Cu13 56.668(17) . 2_666 ?
Cu13 Se0A Cu7 135.74(2) 2_666 . ?
C00U Se0A Cu3 107.24(9) . . ?
C00U Se0A Cu6 109.85(8) . . ?
C00U Se0A Cu7 107.79(8) . . ?
C00U Se0A Cu13 115.75(9) . 2_666 ?
Cu4 Se2 Cu6 88.479(18) 2_666 2_666 ?
Cu4 Se2 Cu9 62.819(17) 2_666 2_666 ?
Cu4 Se2 Cu12 63.766(16) 2_666 2_666 ?
Cu4 Se2 Cu13 109.99(2) 2_666 . ?
Cu5 Se2 Cu4 118.95(2) . 2_666 ?
Cu5 Se2 Cu6 90.096(18) . 2_666 ?
Cu5 Se2 Cu9 64.805(17) . 2_666 ?
Cu5 Se2 Cu12 63.798(16) . 2_666 ?
Cu5 Se2 Cu13 119.81(2) . . ?
Cu6 Se2 Cu9 58.913(16) 2_666 2_666 ?
Cu6 Se2 Cu12 118.162(19) 2_666 2_666 ?
Cu9 Se2 Cu12 59.249(16) 2_666 2_666 ?
Cu13 Se2 Cu6 57.467(18) . 2_666 ?
Cu13 Se2 Cu9 116.11(2) . 2_666 ?
Cu13 Se2 Cu12 173.19(2) . 2_666 ?
Cu4 Se3 Cu7 80.103(17) . . ?
C00Q Se3 Cu4 108.63(8) . . ?
C00Q Se3 Cu7 107.47(9) . . ?
Cu8 Se4 Cu5 63.974(17) . . ?
Cu8 Se4 Cu10 70.315(18) . . ?
Cu10 Se4 Cu5 99.832(19) . . ?
C01U Se4 Cu5 129.72(9) . . ?
C01U Se4 Cu8 98.64(9) . . ?
C01U Se4 Cu10 118.91(9) . . ?
Se00 Cu3 Cu4 113.634(19) . . ?
Se00 Cu3 Cu7 175.67(2) . . ?
Se00 Cu3 Cu8 73.946(17) . . ?
Se00 Cu3 Cu9 56.800(14) . . ?
Se1A Cu3 Se00 119.75(2) . . ?
Se1A Cu3 Se0A 122.33(2) . . ?
Se1A Cu3 Cu4 92.857(18) . . ?
Se1A Cu3 Cu6 173.10(2) . . ?
Se1A Cu3 Cu7 62.206(17) . . ?
Se1A Cu3 Cu8 58.280(16) . . ?
Se1A Cu3 Cu9 114.69(2) . . ?
Se0A Cu3 Se00 114.653(19) . . ?
Se0A Cu3 Cu4 81.818(17) . . ?
Se0A Cu3 Cu7 62.288(16) . . ?
Se0A Cu3 Cu8 161.55(2) . . ?
Se0A Cu3 Cu9 109.81(2) . . ?
Cu6 Cu3 Se00 60.114(16) . . ?
Cu6 Cu3 Se0A 60.751(16) . . ?
Cu6 Cu3 Cu4 81.336(19) . . ?
Cu6 Cu3 Cu7 118.48(2) . . ?
Cu6 Cu3 Cu8 116.61(2) . . ?
Cu6 Cu3 Cu9 58.968(18) . . ?
Cu7 Cu3 Cu4 69.516(17) . . ?
Cu7 Cu3 Cu8 109.91(2) . . ?
Cu7 Cu3 Cu9 126.60(2) . . ?
Cu8 Cu3 Cu4 79.742(18) . . ?
Cu8 Cu3 Cu9 59.912(17) . . ?
Cu9 Cu3 Cu4 57.185(15) . . ?
Se1 Cu4 Cu3 92.154(19) . . ?
Se1 Cu4 Cu9 63.728(16) . . ?
Se1 Cu4 Cu12 57.398(15) . . ?
Se2 Cu4 Se1 113.73(2) 2_666 . ?
Se2 Cu4 Cu3 92.385(18) 2_666 . ?
Se2 Cu4 Cu9 63.021(16) 2_666 . ?
Se2 Cu4 Cu12 62.693(17) 2_666 . ?
Se3 Cu4 Se1 121.94(2) . . ?
Se3 Cu4 Se2 121.11(2) . 2_666 ?
Se3 Cu4 Cu3 102.784(19) . . ?
Se3 Cu4 Cu9 161.99(2) . . ?
Se3 Cu4 Cu12 139.01(2) . . ?
Cu9 Cu4 Cu3 59.229(15) . . ?
Cu9 Cu4 Cu12 58.991(16) . . ?
Cu12 Cu4 Cu3 118.114(19) . . ?
Se00 Cu5 Se2 128.96(2) . . ?
Se00 Cu5 Se4 122.81(2) . . ?
Se00 Cu5 Cu8 77.241(17) . . ?
Se00 Cu5 Cu9 58.081(16) . . ?
Se00 Cu5 Cu9 86.934(19) . 2_666 ?
Se00 Cu5 Cu11 112.336(19) . . ?
Se00 Cu5 Cu12 65.839(17) . 2_666 ?
Se2 Cu5 Se4 103.35(2) . . ?
Se2 Cu5 Cu8 153.13(2) . . ?
Se2 Cu5 Cu9 62.564(16) . 2_666 ?
Se2 Cu5 Cu9 124.52(2) . . ?
Se2 Cu5 Cu11 90.545(18) . . ?
Se2 Cu5 Cu12 63.394(16) . 2_666 ?
Se4 Cu5 Cu8 56.886(16) . . ?
Se4 Cu5 Cu9 144.10(2) . 2_666 ?
Se4 Cu5 Cu9 112.84(2) . . ?
Se4 Cu5 Cu11 84.983(17) . . ?
Se4 Cu5 Cu12 148.03(2) . 2_666 ?
Cu8 Cu5 Cu9 121.12(2) . 2_666 ?
Cu8 Cu5 Cu9 60.096(17) . . ?
Cu8 Cu5 Cu11 71.089(17) . . ?
Cu8 Cu5 Cu12 143.08(2) . 2_666 ?
Cu9 Cu5 Cu9 63.399(18) 2_666 . ?
Cu9 Cu5 Cu11 63.590(16) 2_666 . ?
Cu9 Cu5 Cu11 54.258(15) . . ?
Cu12 Cu5 Cu9 58.507(16) 2_666 2_666 ?
Cu12 Cu5 Cu9 97.78(2) 2_666 . ?
Cu12 Cu5 Cu11 122.10(2) 2_666 . ?
Se00 Cu6 Se0A 114.50(2) . . ?
Se00 Cu6 Se2 121.37(2) . 2_666 ?
Se00 Cu6 Cu9 58.954(17) . . ?
Se2A Cu6 Se00 112.80(2) 2_666 . ?
Se2A Cu6 Se0A 114.85(2) 2_666 . ?
Se2A Cu6 Se2 99.500(19) 2_666 2_666 ?
Se2A Cu6 Cu9 128.10(2) 2_666 . ?
Se0A Cu6 Se2 91.680(17) . 2_666 ?
Se0A Cu6 Cu9 113.97(2) . . ?
Se2 Cu6 Cu9 62.534(17) 2_666 . ?
Cu3 Cu6 Se00 60.861(16) . . ?
Cu3 Cu6 Se2A 162.16(2) . 2_666 ?
Cu3 Cu6 Se0A 59.833(16) . . ?
Cu3 Cu6 Se2 97.725(19) . 2_666 ?
Cu3 Cu6 Cu9 64.961(18) . . ?
Cu11 Cu6 Se00 60.287(17) 2_666 . ?
Cu11 Cu6 Se2A 61.403(17) 2_666 2_666 ?
Cu11 Cu6 Se0A 167.27(2) 2_666 . ?
Cu11 Cu6 Se2 100.90(2) 2_666 2_666 ?
Cu11 Cu6 Cu3 119.54(2) 2_666 . ?
Cu11 Cu6 Cu9 74.246(19) 2_666 . ?
Cu13 Cu6 Se00 177.69(3) 2_666 . ?
Cu13 Cu6 Se2A 68.30(2) 2_666 2_666 ?
Cu13 Cu6 Se0A 63.275(19) 2_666 . ?
Cu13 Cu6 Se2 59.958(19) 2_666 2_666 ?
Cu13 Cu6 Cu3 117.45(2) 2_666 . ?
Cu13 Cu6 Cu9 122.19(3) 2_666 . ?
Cu13 Cu6 Cu11 121.73(3) 2_666 2_666 ?
Se1A Cu7 Se0A 111.286(18) . . ?
Se1A Cu7 Cu3 55.518(15) . . ?
Se3 Cu7 Se1A 115.18(2) . . ?
Se3 Cu7 Se0A 96.916(19) . . ?
Se3 Cu7 Cu3 107.27(2) . . ?
Cu3 Cu7 Se0A 57.499(15) . . ?
P0K Cu7 Se1A 112.67(3) . . ?
P0K Cu7 Se0A 108.88(3) . . ?
P0K Cu7 Se3 110.75(3) . . ?
P0K Cu7 Cu3 141.03(3) . . ?
Se1A Cu8 Cu3 55.358(15) . . ?
Se1A Cu8 Cu5 142.28(2) . . ?
Se1A Cu8 Cu9 112.96(2) . . ?
Se1A Cu8 Cu10 127.16(2) . . ?
Se1 Cu8 Se1A 104.523(19) . . ?
Se1 Cu8 Cu3 96.56(2) . . ?
Se1 Cu8 Cu5 104.91(2) . . ?
Se1 Cu8 Cu9 63.410(16) . . ?
Se1 Cu8 Cu10 59.467(17) . . ?
Se4 Cu8 Se1A 127.38(2) . . ?
Se4 Cu8 Se1 112.21(2) . . ?
Se4 Cu8 Cu3 146.55(2) . . ?
Se4 Cu8 Cu5 59.140(16) . . ?
Se4 Cu8 Cu9 116.66(2) . . ?
Se4 Cu8 Cu10 55.127(17) . . ?
Cu3 Cu8 Cu9 60.981(17) . . ?
Cu3 Cu8 Cu10 156.02(2) . . ?
Cu5 Cu8 Cu3 98.16(2) . . ?
Cu5 Cu8 Cu9 61.989(17) . . ?
Cu5 Cu8 Cu10 88.389(19) . . ?
Cu9 Cu8 Cu10 103.29(2) . . ?
Se00 Cu9 Se1 128.14(2) . . ?
Se00 Cu9 Se2 117.897(19) . 2_666 ?
Se00 Cu9 Cu3 57.929(15) . . ?
Se00 Cu9 Cu4 121.11(2) . . ?
Se00 Cu9 Cu5 116.041(19) . 2_666 ?
Se00 Cu9 Cu5 53.719(14) . . ?
Se00 Cu9 Cu6 59.458(17) . . ?
Se00 Cu9 Cu8 74.059(17) . . ?
Se00 Cu9 Cu9 81.397(19) . 2_666 ?
Se00 Cu9 Cu11 122.43(2) . . ?
Se00 Cu9 Cu12 176.21(2) . . ?
Se1 Cu9 Cu3 89.676(17) . . ?
Se1 Cu9 Cu5 95.496(19) . . ?
Se1 Cu9 Cu5 115.115(19) . 2_666 ?
Se1 Cu9 Cu9 119.58(2) . 2_666 ?
Se2 Cu9 Se1 99.352(17) 2_666 . ?
Se2 Cu9 Cu3 89.946(18) 2_666 . ?
Se2 Cu9 Cu5 52.631(14) 2_666 2_666 ?
Se2 Cu9 Cu5 164.57(2) 2_666 . ?
Se2 Cu9 Cu8 135.72(2) 2_666 . ?
Se2 Cu9 Cu9 110.26(2) 2_666 2_666 ?
Cu3 Cu9 Cu5 94.329(19) . . ?
Cu3 Cu9 Cu9 139.31(2) . 2_666 ?
Cu4 Cu9 Se1 54.797(15) . . ?
Cu4 Cu9 Se2 54.161(15) . 2_666 ?
Cu4 Cu9 Cu3 63.586(16) . . ?
Cu4 Cu9 Cu5 100.817(19) . 2_666 ?
Cu4 Cu9 Cu5 140.42(2) . . ?
Cu4 Cu9 Cu8 82.560(19) . . ?
Cu4 Cu9 Cu9 156.11(3) . 2_666 ?
Cu5 Cu9 Cu3 136.41(2) 2_666 . ?
Cu5 Cu9 Cu5 116.601(18) 2_666 . ?
Cu5 Cu9 Cu9 58.705(18) 2_666 2_666 ?
Cu5 Cu9 Cu9 57.896(18) . 2_666 ?
Cu6 Cu9 Se1 135.94(2) . . ?
Cu6 Cu9 Se2 58.553(17) . 2_666 ?
Cu6 Cu9 Cu3 56.071(16) . . ?
Cu6 Cu9 Cu4 83.370(19) . . ?
Cu6 Cu9 Cu5 112.31(2) . . ?
Cu6 Cu9 Cu5 82.94(2) . 2_666 ?
Cu6 Cu9 Cu8 113.06(2) . . ?
Cu6 Cu9 Cu9 104.26(2) . 2_666 ?
Cu6 Cu9 Cu11 169.41(2) . . ?
Cu6 Cu9 Cu12 119.18(2) . . ?
Cu8 Cu9 Se1 54.171(15) . . ?
Cu8 Cu9 Cu3 59.107(17) . . ?
Cu8 Cu9 Cu5 163.97(2) . 2_666 ?
Cu8 Cu9 Cu5 57.914(16) . . ?
Cu8 Cu9 Cu9 113.76(2) . 2_666 ?
Cu11 Cu9 Se1 52.695(14) . . ?
Cu11 Cu9 Se2 117.78(2) . 2_666 ?
Cu11 Cu9 Cu3 134.43(2) . . ?
Cu11 Cu9 Cu4 102.50(2) . . ?
Cu11 Cu9 Cu5 68.711(18) . . ?
Cu11 Cu9 Cu5 87.26(2) . 2_666 ?
Cu11 Cu9 Cu8 76.717(19) . . ?
Cu11 Cu9 Cu9 66.906(18) . 2_666 ?
Cu12 Cu9 Se1 55.495(15) . . ?
Cu12 Cu9 Se2 60.628(16) . 2_666 ?
Cu12 Cu9 Cu3 124.79(2) . . ?
Cu12 Cu9 Cu4 61.328(17) . . ?
Cu12 Cu9 Cu5 126.75(2) . . ?
Cu12 Cu9 Cu5 60.193(16) . 2_666 ?
Cu12 Cu9 Cu8 109.50(2) . . ?
Cu12 Cu9 Cu9 95.79(2) . 2_666 ?
Cu12 Cu9 Cu11 58.164(17) . . ?
Se2A Cu10 Se1 106.92(2) . . ?
Se2A Cu10 Cu8 117.491(19) . . ?
Se2A Cu10 Cu11 56.696(16) . . ?
Se1 Cu10 Cu8 53.258(16) . . ?
Se1 Cu10 Cu11 52.210(15) . . ?
Se4 Cu10 Se2A 91.103(18) . . ?
Se4 Cu10 Se1 105.708(19) . . ?
Se4 Cu10 Cu8 54.558(16) . . ?
Se4 Cu10 Cu11 92.145(18) . . ?
Cu11 Cu10 Cu8 72.649(18) . . ?
P0L Cu10 Se2A 116.10(3) . . ?
P0L Cu10 Se1 114.40(3) . . ?
P0L Cu10 Se4 119.73(3) . . ?
P0L Cu10 Cu8 126.11(3) . . ?
P0L Cu10 Cu11 148.06(3) . . ?
Se00 Cu11 Se2A 111.655(19) 2_666 . ?
Se00 Cu11 Cu5 105.488(18) 2_666 . ?
Se00 Cu11 Cu9 85.812(19) 2_666 . ?
Se00 Cu11 Cu9 52.518(14) 2_666 2_666 ?
Se00 Cu11 Cu10 167.91(2) 2_666 . ?
Se00 Cu11 Cu12 65.944(17) 2_666 . ?
Se2A Cu11 Cu5 91.926(18) . . ?
Se2A Cu11 Cu9 108.941(19) . 2_666 ?
Se2A Cu11 Cu9 148.18(2) . . ?
Se2A Cu11 Cu10 57.804(16) . . ?
Se2A Cu11 Cu12 150.22(2) . . ?
Se1 Cu11 Se00 126.07(2) . 2_666 ?
Se1 Cu11 Se2A 116.75(2) . . ?
Se1 Cu11 Cu5 95.407(18) . . ?
Se1 Cu11 Cu6 172.11(3) . 2_666 ?
Se1 Cu11 Cu9 124.94(2) . 2_666 ?
Se1 Cu11 Cu9 65.019(16) . . ?
Se1 Cu11 Cu10 61.360(17) . . ?
Se1 Cu11 Cu12 60.311(17) . . ?
Cu5 Cu11 Cu9 52.974(14) . 2_666 ?
Cu6 Cu11 Se00 60.690(17) 2_666 2_666 ?
Cu6 Cu11 Se2A 59.641(16) 2_666 . ?
Cu6 Cu11 Cu5 78.066(18) 2_666 . ?
Cu6 Cu11 Cu9 54.310(16) 2_666 2_666 ?
Cu6 Cu11 Cu9 113.86(2) 2_666 . ?
Cu6 Cu11 Cu10 112.81(2) 2_666 . ?
Cu6 Cu11 Cu12 126.63(2) 2_666 . ?
Cu9 Cu11 Cu5 57.030(16) . . ?
Cu9 Cu11 Cu9 59.942(17) . 2_666 ?
Cu9 Cu11 Cu10 106.28(2) . . ?
Cu10 Cu11 Cu5 81.888(18) . . ?
Cu10 Cu11 Cu9 133.80(2) . 2_666 ?
Cu12 Cu11 Cu5 117.64(2) . . ?
Cu12 Cu11 Cu9 92.999(19) . 2_666 ?
Cu12 Cu11 Cu9 60.717(18) . . ?
Cu12 Cu11 Cu10 119.57(2) . . ?
Se1 Cu12 Se00 111.841(19) . 2_666 ?
Se1 Cu12 Se2 104.867(19) . 2_666 ?
Se1 Cu12 Cu4 56.667(16) . . ?
Se1 Cu12 Cu5 124.36(2) . 2_666 ?
Se1 Cu12 Cu9 63.751(16) . . ?
Se1 Cu12 Cu11 56.065(16) . . ?
Se2 Cu12 Se00 104.359(17) 2_666 2_666 ?
Se2 Cu12 Cu4 53.539(15) 2_666 . ?
Se2 Cu12 Cu5 52.809(14) 2_666 2_666 ?
Cu4 Cu12 Se00 140.443(19) . 2_666 ?
Cu5 Cu12 Se00 51.715(14) 2_666 2_666 ?
Cu5 Cu12 Cu4 100.454(19) 2_666 . ?
Cu9 Cu12 Se00 81.046(16) . 2_666 ?
Cu9 Cu12 Se2 60.125(16) . 2_666 ?
Cu9 Cu12 Cu4 59.682(16) . . ?
Cu9 Cu12 Cu5 61.301(17) . 2_666 ?
Cu11 Cu12 Se00 55.914(15) . 2_666 ?
Cu11 Cu12 Se2 120.18(2) . 2_666 ?
Cu11 Cu12 Cu4 103.44(2) . . ?
Cu11 Cu12 Cu5 89.51(2) . 2_666 ?
Cu11 Cu12 Cu9 61.119(17) . . ?
P0M Cu12 Se00 103.14(3) . 2_666 ?
P0M Cu12 Se1 125.25(3) . . ?
P0M Cu12 Se2 105.54(3) . 2_666 ?
P0M Cu12 Cu4 113.88(3) . . ?
P0M Cu12 Cu5 110.32(3) . 2_666 ?
P0M Cu12 Cu9 165.63(3) . . ?
P0M Cu12 Cu11 132.60(3) . . ?
Se0A Cu13 Se2A 103.91(2) 2_666 . ?
Se2 Cu13 Se2A 94.130(19) . . ?
Se2 Cu13 Se0A 91.33(2) . 2_666 ?
Cu6 Cu13 Se2A 56.884(17) 2_666 . ?
Cu6 Cu13 Se0A 60.059(18) 2_666 2_666 ?
Cu6 Cu13 Se2 62.574(19) 2_666 . ?
P0N Cu13 Se2A 116.55(3) . . ?
P0N Cu13 Se0A 116.03(3) . 2_666 ?
P0N Cu13 Se2 129.58(3) . . ?
P0N Cu13 Cu6 167.81(4) . 2_666 ?
C00S P0K Cu7 110.00(10) . . ?
C00S P0K C013 104.16(14) . . ?
C00X P0K Cu7 120.78(10) . . ?
C00X P0K C00S 103.19(15) . . ?
C00X P0K C013 103.11(14) . . ?
C013 P0K Cu7 113.90(10) . . ?
C018 P0L Cu10 121.26(10) . . ?
C01R P0L Cu10 115.85(10) . . ?
C01R P0L C018 99.51(14) . . ?
C02C P0L Cu10 109.46(10) . . ?
C02C P0L C018 102.62(14) . . ?
C02C P0L C01R 106.47(15) . . ?
C00Z P0M Cu12 116.42(11) . . ?
C01G P0M Cu12 109.86(11) . . ?
C01G P0M C00Z 106.50(14) . . ?
C02I P0M Cu12 113.90(10) . . ?
C02I P0M C00Z 102.85(14) . . ?
C02I P0M C01G 106.55(16) . . ?
C015 P0N Cu13 114.73(11) . . ?
C015 P0N C02O 104.75(14) . . ?
C019 P0N Cu13 114.20(10) . . ?
C019 P0N C015 105.04(15) . . ?
C019 P0N C02O 105.69(14) . . ?
C02O P0N Cu13 111.56(11) . . ?
C01S C00Q Se3 123.4(2) . . ?
C02V C00Q Se3 117.2(2) . . ?
C02V C00Q C01S 119.4(3) . . ?
C027 C00R Se2A 119.6(2) . . ?
C02K C00R Se2A 120.0(2) . . ?
C02K C00R C027 120.3(3) . . ?
C03C C00S P0K 123.5(3) . . ?
C03E C00S P0K 117.6(2) . . ?
C03E C00S C03C 118.9(3) . . ?
C01A C00U Se0A 118.1(2) . . ?
C01Q C00U Se0A 121.5(2) . . ?
C01Q C00U C01A 120.4(3) . . ?
C01M C00X P0K 117.3(2) . . ?
C01M C00X C03F 118.7(3) . . ?
C03F C00X P0K 124.0(2) . . ?
C01Z C00Y Se1A 118.5(2) . . ?
C1 C00Y Se1A 122.3(2) . . ?
C1 C00Y C01Z 119.2(3) . . ?
C01L C00Z P0M 119.0(2) . . ?
C01L C00Z C0AA 119.3(3) . . ?
C0AA C00Z P0M 121.6(3) . . ?
C01P C013 P0K 123.6(3) . . ?
C01P C013 C022 118.9(3) . . ?
C022 C013 P0K 117.4(2) . . ?
C01Y C015 P0N 118.3(3) . . ?
C021 C015 P0N 123.0(3) . . ?
C021 C015 C01Y 118.8(3) . . ?
F00T C016 C01O 118.1(3) . . ?
C4 C016 F00T 118.8(3) . . ?
C4 C016 C01O 123.1(3) . . ?
C035 C017 C02O 121.1(3) . . ?
C01X C018 P0L 122.4(3) . . ?
C02A C018 P0L 117.9(2) . . ?
C02A C018 C01X 119.5(3) . . ?
C02S C019 P0N 124.2(2) . . ?
C033 C019 P0N 116.9(2) . . ?
C033 C019 C02S 118.9(3) . . ?
C00U C01A C02D 119.0(3) . . ?
F00W C01B C02H 119.3(3) . . ?
F00W C01B C03B 117.9(3) . . ?
C02H C01B C03B 122.8(3) . . ?
C038 C01D C02I 121.3(3) . . ?
C03I C01E C02O 120.8(3) . . ?
C023 C01G P0M 118.6(2) . . ?
C023 C01G C5 118.1(3) . . ?
C5 C01G P0M 121.8(3) . . ?
C4AA C01J C01U 120.0(3) . . ?
C00Z C01L C02H 120.9(3) . . ?
C02Y C01M C00X 121.3(3) . . ?
C9 C01N C01R 120.8(3) . . ?
C016 C01O C022 118.0(3) . . ?
C013 C01P C4 120.5(3) . . ?
C029 C01Q C00U 119.7(3) . . ?
C01N C01R P0L 122.1(2) . . ?
C02U C01R P0L 118.6(2) . . ?
C02U C01R C01N 119.1(3) . . ?
C00Q C01S C02M 119.9(3) . . ?
C02T C01T C034 119.0(4) . . ?
C01J C01U Se4 119.1(2) . . ?
C2 C01U Se4 121.2(2) . . ?
C2 C01U C01J 119.6(3) . . ?
F01F C01V C039 118.0(4) . . ?
C031 C01V F01F 118.7(4) . . ?
C031 C01V C039 123.3(3) . . ?
F011 C01W C02N 119.2(3) . . ?
F011 C01W C03D 118.1(3) . . ?
C03D C01W C02N 122.7(3) . . ?
C031 C01X C018 120.3(3) . . ?
C03G C01Y C015 121.1(3) . . ?
C030 C01Z C00Y 120.0(3) . . ?
F00V C020 C037 117.3(4) . . ?
F00V C020 C03G 119.4(3) . . ?
C03G C020 C037 123.3(3) . . ?
C037 C021 C015 121.1(3) . . ?
C01O C022 C013 121.0(3) . . ?
C02X C023 C01G 121.1(3) . . ?
C3AA C024 C1 120.4(3) . . ?
C02D C026 C029 119.7(3) . . ?
C00R C027 C2AA 119.6(3) . . ?
F01I C028 C035 118.1(4) . . ?
F01I C028 C03I 118.7(4) . . ?
C03I C028 C035 123.2(3) . . ?
C01Q C029 C026 120.4(3) . . ?
C018 C02A C039 120.1(3) . . ?
C5AA C02B C2 119.9(4) . . ?
C02F C02C P0L 116.2(3) . . ?
C034 C02C P0L 125.5(3) . . ?
C034 C02C C02F 118.2(3) . . ?
C026 C02D C01A 120.8(3) . . ?
F025 C02E C02X 119.3(4) . . ?
F025 C02E C7 118.3(4) . . ?
C7 C02E C02X 122.4(4) . . ?
C02J C02F C02C 121.3(4) . . ?
C01B C02H C01L 118.6(3) . . ?
C01D C02I P0M 116.8(3) . . ?
C01D C02I C19 118.9(3) . . ?
C19 C02I P0M 124.3(3) . . ?
C02T C02J C02F 118.1(4) . . ?
C00R C02K C1AA 119.4(3) . . ?
C02P C02L C02S 118.2(3) . . ?
C01S C02M C02R 120.1(3) . . ?
C01W C02N C03E 118.1(3) . . ?
C017 C02O P0N 117.8(2) . . ?
C017 C02O C01E 118.7(3) . . ?
C01E C02O P0N 123.0(3) . . ?
F012 C02P C02L 118.5(3) . . ?
F012 C02P C036 118.6(3) . . ?
C036 C02P C02L 122.9(3) . . ?
C02Z C02R C02M 119.6(3) . . ?
C02L C02S C019 120.7(3) . . ?
C01T C02T F010 118.8(3) . . ?
C01T C02T C02J 122.9(3) . . ?
C02J C02T F010 118.4(3) . . ?
C01R C02U C03H 120.3(3) . . ?
C02Z C02V C00Q 120.1(3) . . ?
C02E C02X C023 118.8(3) . . ?
C032 C02Y C01M 117.9(3) . . ?
C02R C02Z C02V 120.8(3) . . ?
C3AA C030 C01Z 121.0(3) . . ?
C01V C031 C01X 118.6(3) . . ?
C02Y C032 F01C 117.9(4) . . ?
C02Y C032 C03A 123.8(3) . . ?
C03A C032 F01C 118.2(3) . . ?
C036 C033 C019 120.7(3) . . ?
C02C C034 C01T 120.5(3) . . ?
C028 C035 C017 118.0(4) . . ?
C02P C036 C033 118.6(3) . . ?
C020 C037 C021 117.7(4) . . ?
C11 C038 C01D 117.8(4) . . ?
C01V C039 C02A 118.2(4) . . ?
C032 C03A C03F 118.2(3) . . ?
C01B C03B C0AA 118.3(3) . . ?
C03D C03C C00S 120.7(3) . . ?
C01W C03D C03C 118.6(3) . . ?
C00S C03E C02N 121.0(3) . . ?
C03A C03F C00X 120.1(3) . . ?
C020 C03G C01Y 118.1(3) . . ?
C6 C03H C02U 118.5(3) . . ?
C028 C03I C01E 118.2(3) . . ?
C2AA C03O C1AA 119.7(3) . . ?
C016 C4 C01P 118.5(3) . . ?
C03B C0AA C00Z 120.1(3) . . ?
C7 C5 C01G 120.9(3) . . ?
F014 C6 C9 117.8(3) . . ?
C03H C6 F014 118.7(3) . . ?
C03H C6 C9 123.6(3) . . ?
C02E C7 C5 118.6(4) . . ?
C6 C9 C01N 117.8(3) . . ?
C22 C19 C02I 119.5(4) . . ?
C11 C22 C19 119.6(4) . . ?
F01H C11 C038 118.4(4) . . ?
C22 C11 F01H 118.6(4) . . ?
C22 C11 C038 123.0(4) . . ?
C00Y C1 C024 120.0(3) . . ?
C01U C2 C02B 120.0(3) . . ?
C5AA C4AA C01J 120.4(4) . . ?
C03O C2AA C027 120.8(4) . . ?
C030 C3AA C024 119.4(3) . . ?
C03O C1AA C02K 120.0(4) . . ?
C4AA C5AA C02B 120.1(4) . . ?
Cl2 C24 Cl1 113.1(3) . . ?
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
Se00 Cu3 2.5228(5) . ?
Se00 Cu5 2.3660(6) . ?
Se00 Cu6 2.5043(6) . ?
Se00 Cu9 2.4912(5) . ?
Se00 Cu11 2.4944(6) 2_666 ?
Se00 Cu12 2.7502(5) 2_666 ?
Se1A Cu3 2.3832(5) . ?
Se1A Cu7 2.5576(6) . ?
Se1A Cu8 2.4641(5) . ?
Se1A C00Y 1.938(3) . ?
Se2A Cu6 2.4799(5) 2_666 ?
Se2A Cu10 2.5550(5) . ?
Se2A Cu11 2.5234(6) . ?
Se2A Cu13 2.7510(7) . ?
Se2A C00R 1.938(3) . ?
Se1 Cu4 2.4599(6) . ?
Se1 Cu8 2.4475(6) . ?
Se1 Cu9 2.6995(5) . ?
Se1 Cu10 2.6308(6) . ?
Se1 Cu11 2.3688(5) . ?
Se1 Cu12 2.4804(6) . ?
Se0A Cu3 2.4870(6) . ?
Se0A Cu6 2.5099(5) . ?
Se0A Cu7 2.6107(6) . ?
Se0A Cu13 2.5871(6) 2_666 ?
Se0A C00U 1.930(3) . ?
Se2 Cu4 2.4104(5) 2_666 ?
Se2 Cu5 2.3727(5) . ?
Se2 Cu6 2.5478(6) 2_666 ?
Se2 Cu9 2.6497(6) 2_666 ?
Se2 Cu12 2.6631(6) 2_666 ?
Se2 Cu13 2.4848(6) . ?
Se3 Cu4 2.3265(5) . ?
Se3 Cu7 2.4476(6) . ?
Se3 C00Q 1.933(3) . ?
Se4 Cu5 2.4983(6) . ?
Se4 Cu8 2.4376(6) . ?
Se4 Cu10 2.4547(6) . ?
Se4 C01U 1.929(3) . ?
Cu3 Cu4 2.8187(6) . ?
Cu3 Cu6 2.4765(6) . ?
Cu3 Cu7 2.5593(6) . ?
Cu3 Cu8 2.6537(7) . ?
Cu3 Cu9 2.7042(6) . ?
Cu4 Cu9 2.6450(6) . ?
Cu4 Cu12 2.6884(6) . ?
Cu5 Cu8 2.6152(6) . ?
Cu5 Cu9 2.7251(6) . ?
Cu5 Cu9 2.7015(7) 2_666 ?
Cu5 Cu11 3.0265(7) . ?
Cu5 Cu12 2.6724(6) 2_666 ?
Cu6 Cu9 2.5575(7) . ?
Cu6 Cu11 2.4624(6) 2_666 ?
Cu6 Cu13 2.4200(7) 2_666 ?
Cu7 P0K 2.2542(8) . ?
Cu8 Cu9 2.6757(7) . ?
Cu8 Cu10 2.8172(7) . ?
Cu9 Cu9 2.8515(8) 2_666 ?
Cu9 Cu11 2.6364(6) . ?
Cu9 Cu12 2.6262(6) . ?
Cu10 Cu11 2.7475(7) . ?
Cu10 P0L 2.2334(8) . ?
Cu11 Cu12 2.5580(7) . ?
Cu12 P0M 2.2177(8) . ?
Cu13 P0N 2.1872(9) . ?
P0K C00S 1.822(3) . ?
P0K C00X 1.821(3) . ?
P0K C013 1.835(3) . ?
P0L C018 1.829(3) . ?
P0L C01R 1.828(3) . ?
P0L C02C 1.828(3) . ?
P0M C00Z 1.834(3) . ?
P0M C01G 1.816(4) . ?
P0M C02I 1.814(3) . ?
P0N C015 1.820(3) . ?
P0N C019 1.815(3) . ?
P0N C02O 1.828(3) . ?
C00Q C01S 1.390(5) . ?
C00Q C02V 1.388(4) . ?
C00R C027 1.385(4) . ?
C00R C02K 1.381(4) . ?
C00S C03C 1.387(4) . ?
C00S C03E 1.381(5) . ?
F00T C016 1.364(4) . ?
C00U C01A 1.394(4) . ?
C00U C01Q 1.387(4) . ?
F00V C020 1.360(4) . ?
F00W C01B 1.359(4) . ?
C00X C01M 1.393(4) . ?
C00X C03F 1.403(4) . ?
C00Y C01Z 1.391(4) . ?
C00Y C1 1.389(4) . ?
C00Z C01L 1.375(5) . ?
C00Z C0AA 1.400(4) . ?
F010 C02T 1.363(4) . ?
F011 C01W 1.357(4) . ?
F012 C02P 1.355(4) . ?
C013 C01P 1.390(4) . ?
C013 C022 1.393(5) . ?
F014 C6 1.370(4) . ?
C015 C01Y 1.392(5) . ?
C015 C021 1.390(5) . ?
C016 C01O 1.377(5) . ?
C016 C4 1.362(5) . ?
C017 C02O 1.396(5) . ?
C017 C035 1.384(5) . ?
C018 C01X 1.393(4) . ?
C018 C02A 1.393(5) . ?
C019 C02S 1.400(4) . ?
C019 C033 1.388(5) . ?
C01A C02D 1.394(5) . ?
C01B C02H 1.362(5) . ?
C01B C03B 1.373(5) . ?
F01C C032 1.368(4) . ?
C01D C02I 1.391(5) . ?
C01D C038 1.387(5) . ?
C01E C02O 1.397(4) . ?
C01E C03I 1.389(5) . ?
F01F C01V 1.359(4) . ?
C01G C023 1.395(5) . ?
C01G C5 1.396(5) . ?
F01H C11 1.361(4) . ?
F01I C028 1.362(4) . ?
C01J C01U 1.392(4) . ?
C01J C4AA 1.382(5) . ?
C01L C02H 1.384(4) . ?
C01M C02Y 1.378(5) . ?
C01N C01R 1.399(4) . ?
C01N C9 1.387(5) . ?
C01O C022 1.391(5) . ?
C01P C4 1.399(5) . ?
C01Q C029 1.385(4) . ?
C01R C02U 1.387(4) . ?
C01S C02M 1.390(4) . ?
C01T C02T 1.340(5) . ?
C01T C034 1.399(5) . ?
C01U C2 1.385(4) . ?
C01V C031 1.357(6) . ?
C01V C039 1.375(6) . ?
C01W C02N 1.370(5) . ?
C01W C03D 1.362(6) . ?
C01X C031 1.390(5) . ?
C01Y C03G 1.382(5) . ?
C01Z C030 1.381(5) . ?
C020 C037 1.377(5) . ?
C020 C03G 1.369(6) . ?
C021 C037 1.386(5) . ?
C023 C02X 1.375(5) . ?
C024 C1 1.392(5) . ?
C024 C3AA 1.380(5) . ?
F025 C02E 1.360(5) . ?
C026 C029 1.388(5) . ?
C026 C02D 1.375(5) . ?
C027 C2AA 1.387(5) . ?
C028 C035 1.377(6) . ?
C028 C03I 1.369(6) . ?
C02A C039 1.395(5) . ?
C02B C2 1.390(5) . ?
C02B C5AA 1.385(6) . ?
C02C C02F 1.388(5) . ?
C02C C034 1.376(5) . ?
C02E C02X 1.371(6) . ?
C02E C7 1.367(6) . ?
C02F C02J 1.384(5) . ?
C02I C19 1.393(5) . ?
C02J C02T 1.361(6) . ?
C02K C1AA 1.398(5) . ?
C02L C02P 1.375(5) . ?
C02L C02S 1.380(5) . ?
C02M C02R 1.393(5) . ?
C02N C03E 1.387(5) . ?
C02P C036 1.367(5) . ?
C02R C02Z 1.367(6) . ?
C02U C03H 1.397(5) . ?
C02V C02Z 1.386(5) . ?
C02Y C032 1.361(5) . ?
C030 C3AA 1.375(6) . ?
C032 C03A 1.368(6) . ?
C033 C036 1.382(5) . ?
C038 C11 1.364(6) . ?
C03A C03F 1.388(5) . ?
C03B C0AA 1.388(5) . ?
C03C C03D 1.383(5) . ?
C03H C6 1.354(5) . ?
C03O C2AA 1.369(6) . ?
C03O C1AA 1.390(6) . ?
C5 C7 1.384(6) . ?
C6 C9 1.375(5) . ?
C19 C22 1.391(6) . ?
C22 C11 1.355(7) . ?
C4AA C5AA 1.372(6) . ?
Cl1 C24 1.768(6) . ?
Cl2 C24 1.700(6) . ?
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 -0.500 0.000 0.000 731.1 163.1 ?
2 0.089 0.483 0.645 18.3 0.0 ?
3 -0.089 0.517 0.355 18.3 0.0 ?
4 0.500 0.000 0.500 13.3 0.0 ?
