#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:22:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179918 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021368.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_7021368
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Sahoo, Dipankar'
'Narayanan, Ramakirushnan Suriya'
'Butcher, Raymond J.'
'Lloret, Franscesc'
'Pardo, Emilio'
_publ_section_title
;
 A hexaicosametallic copper(ii) phosphonate.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8192
_journal_page_last               8196
_journal_paper_doi               10.1039/c3dt00103b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C206 H298 Cl6 Cu26 N4 O68 P18'
_chemical_formula_sum            'C206 H298 Cl6 Cu26 N4 O68 P18'
_chemical_formula_weight         6340.68
_chemical_name_common            'Cu26_metal phosphonate'
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-23
_audit_creation_method
;
Olex2 1.2
(compiled Dec 5 2012 16:20:19, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.353(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.396(3)
_cell_length_b                   23.230(3)
_cell_length_c                   39.059(5)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.89
_cell_measurement_theta_min      2.2
_cell_volume                     32565(6)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.1259
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            86350
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         29483
_refine_ls_number_restraints     475
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1135P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                14384
_reflns_number_total             29483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt00103b.txt
_cod_data_source_block           892148
_cod_original_cell_volume        32564(7)
_cod_database_code               7021368
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
{H1DA,H1DB} of C1D, H5D of C5D, {H1EA,H1EB} of C1E, H5E of C5E, {H1FA,H1FB}
of C1F, H5F of C5F, {H1GA,H1GB} of C1G, H5A of C5A, {H1AA,H1AB} of C1A, {H1CA,
H1CB} of C1C, {H1BA,H1BB} of C1B, H5B of C5B, H5C of C5C, H5I of C5I, H1I of
C1I, {H1HA,H1HB} of C1H, H5G of C5G, H5H of C5H
At 1.5 times of:
{H9DA,H9DB,H9DC} of C9D, {H11J,H11K,H11L} of C11D, {H8DA,H8DB,H8DC} of C8D,
{H10J,H10K,H10L} of C10D, {H11M,H11N,H11O} of C11E, {H9EA,H9EB,H9EC} of C9E,
{H10M,H10N,H10O} of C10E, {H8EA,H8EB,H8EC} of C8E, {H8FA,H8FB,H8FC} of C8F,
{H9FA,H9FB,H9FC} of C9F, {H10P,H10Q,H10R} of C10F, {H11P,H11Q,H11R} of C11F,
{H8AA,H8AB,H8AC} of C8A, {H11A,H11B,H11C} of C11A, {H9AA,H9AB,H9AC} of C9A,
{H10A,H10B,H10C} of C10A, {H8BA,H8BB,H8BC} of C8B, {H10D,H10E,H10F} of C10B,
{H11D,H11E,H11F} of C11B, {H9BA,H9BB,H9BC} of C9B, {H8CA,H8CB,H8CC} of C8C,
{H9CA,H9CB,H9CC} of C9C, {H11G,H11H,H11I} of C11C, {H10G,H10H,H10I} of C10C,
{H8IA,H8IB,H8IC} of C8I, {H10Y,H10Z,H10{} of C10I, {H9IA,H9IB,H9IC} of C9I,
{H11Y,H11Z,H11{} of C11I, H1HY of O1HY, {H2HA,H2HB} of O2HY, H7HY of O7HY,
{H7A,H7B,H7C} of C7, {H3HA,H3HB} of O3HY, H6HY of O6HY, {H22A,H22B,H22C} of
C22S, H5HY of O5HY, H4HY of O4HY, {H8GA,H8GB,H8GC} of C8G, {H11S,H11T,H11U}
of C11G, {H9GA,H9GB,H9GC} of C9G, {H10S,H10T,H10U} of C10G, {H8HA,H8HB,H8HC}
of C8H, {H9HA,H9HB,H9HC} of C9H, {H10V,H10W,H10X} of C10H, {H11V,H11W,H11X}
of C11H
2. Restrained distances
N2S-C22S
2.68 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C8) ~ Ueq, Uanis(C7) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C21S) ~ Ueq, Uanis(C22S) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C9G) ~ Ueq, Uanis(C8G) ~ Ueq, Uanis(C11G) ~ Ueq, Uanis(C10G) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C9G) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C10C) ~ Ueq, Uanis(C6C) ~ Ueq, Uanis(C5C) ~ Ueq, Uanis(C9C) ~ Ueq, Uanis(C4C) ~ Ueq, Uanis(C8C) ~ Ueq, Uanis(C3C) ~ Ueq, Uanis(C7C) ~ Ueq, Uanis(C11C) ~ Ueq, Uanis(C2C) ~ Ueq, Uanis(C1C) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C1F) ~ Ueq, Uanis(C2F) ~ Ueq, Uanis(C3F) ~ Ueq, Uanis(C8F) ~ Ueq, Uanis(C4F) ~ Ueq, Uanis(C9F) ~ Ueq, Uanis(C5F) ~ Ueq, Uanis(C6F) ~ Ueq, Uanis(C7F) ~ Ueq, Uanis(C11F) ~ Ueq, Uanis(C10F) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C1H) ~ Ueq, Uanis(C2H) ~ Ueq, Uanis(C3H) ~ Ueq, Uanis(C8H) ~ Ueq, Uanis(C4H) ~ Ueq, Uanis(C9H) ~ Ueq, Uanis(C5H) ~ Ueq, Uanis(C6H) ~ Ueq, Uanis(C10H) ~ Ueq, Uanis(C7H) ~ Ueq, Uanis(C11H) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C8G) ~ Ueq, Uanis(C3G) ~ Ueq, Uanis(C2G) ~ Ueq, Uanis(C1G) ~ Ueq, Uanis(C7G) ~ Ueq, Uanis(C11G) ~ Ueq, Uanis(C6G) ~ Ueq, Uanis(C5G) ~ Ueq, Uanis(C4G) ~ Ueq, Uanis(C9G) ~ Ueq, Uanis(C10G) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C9A) ~ Ueq, Uanis(C4A) ~ Ueq, Uanis(C5A) ~ Ueq, Uanis(C6A) ~ Ueq, Uanis(C10A) ~ Ueq, Uanis(C7A) ~ Ueq, Uanis(C11A) ~ Ueq, Uanis(C2A) ~ Ueq, Uanis(C3A) ~ Ueq, Uanis(C8A) ~ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C3A) ~ Ueq, Uanis(C4A) ~ Ueq, Uanis(C5A) ~ Ueq, Uanis(C6A) ~ Ueq, Uanis(C7A) ~ Ueq, Uanis(C2A) ~ Ueq, Uanis(C8A) ~ Ueq, Uanis(C9A) ~ Ueq, Uanis(C10A) ~ Ueq, Uanis(C11A) ~ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2H) ~ Ueq, Uanis(C7H) ~ Ueq, Uanis(C6H) ~ Ueq, Uanis(C5H) ~ Ueq, Uanis(C4H) ~ Ueq, Uanis(C3H) ~ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C8) = Uanis(C7)
Uanis(C9G) = Uanis(C8G) = Uanis(C11G) = Uanis(C10G)
Uanis(C21S) = Uanis(C22S)
Uanis(C9B) = Uanis(C8B) = Uanis(C10B) = Uanis(C11B) = Uanis(C1B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B) = Uanis(C7B) = Uanis(C6B)
Uanis(C9E) = Uanis(C4E) = Uanis(C8E) = Uanis(C5E) = Uanis(C3E) = Uanis(C2E) = Uanis(C7E) = Uanis(C6E) = Uanis(C10E) = Uanis(C11E) = Uanis(C1E)
Uanis(C1C) = Uanis(C7C) = Uanis(C11C) = Uanis(C2C) = Uanis(C8C) = Uanis(C3C) = Uanis(C4C) = Uanis(C9C) = Uanis(C5C) = Uanis(C6C) = Uanis(C10C)
Uanis(C8F) = Uanis(C3F) = Uanis(C4F) = Uanis(C1F) = Uanis(C2F) = Uanis(C7F) = Uanis(C11F) = Uanis(C6F) = Uanis(C10F) = Uanis(C5F) = Uanis(C9F)
Uanis(C1H) = Uanis(C11H) = Uanis(C7H) = Uanis(C2H) = Uanis(C3H) = Uanis(C4H) = Uanis(C5H) = Uanis(C6H) = Uanis(C10H) = Uanis(C9H) = Uanis(C8H)
Uanis(C11I) = Uanis(C7I) = Uanis(C6I) = Uanis(C10I) = Uanis(C5I) = Uanis(C4I) = Uanis(C9I) = Uanis(C8I) = Uanis(C3I) = Uanis(C2I) = Uanis(C1I)
Uanis(C4A) = Uanis(C5A) = Uanis(C6A) = Uanis(C7A) = Uanis(C2A) = Uanis(C3A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A)
4.a Riding coordinates:
O1HY(H1HY), O5HY(H5HY), O6HY(H6HY), O7HY(H7HY)
4.b Rotating group:
O2HY(H2HA,H2HB)
4.c Ternary CH refined with riding coordinates:
O4HY(H4HY)
4.d Secondary CH2 refined with riding coordinates:
C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB), C1E(H1EA,
H1EB), C1F(H1FA,H1FB), C1G(H1GA,H1GB), C1H(H1HA,H1HB), O3HY(H3HA,H3HB)
4.e Me refined with riding coordinates:
C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11A(H11A,
H11B,H11C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F),
C11B(H11D,H11E,H11F), C8C(H8CA,H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C10C(H10G,H10H,
H10I), C11C(H11G,H11H,H11I), C8D(H8DA,H8DB,H8DC), C9D(H9DA,H9DB,H9DC),
C11D(H11J,H11K,H11L), C8E(H8EA,H8EB,H8EC), C9E(H9EA,H9EB,H9EC), C11E(H11M,H11N,
H11O), C8F(H8FA,H8FB,H8FC), C9F(H9FA,H9FB,H9FC), C10F(H10P,H10Q,H10R),
C11F(H11P,H11Q,H11R), C8G(H8GA,H8GB,H8GC), C9G(H9GA,H9GB,H9GC), C10G(H10S,H10T,
H10U), C11G(H11S,H11T,H11U), C8H(H8HA,H8HB,H8HC), C9H(H9HA,H9HB,H9HC),
C10H(H10V,H10W,H10X), C11H(H11V,H11W,H11X), C8I(H8IA,H8IB,H8IC), C9I(H9IA,H9IB,
H9IC), C10I(H10Y,H10Z,H10{), C11I(H11Y,H11Z,H11{), C22S(H22A,H22B,H22C)
4.f Aromatic/amide H refined with riding coordinates:
C5A(H5A), C5B(H5B), C5C(H5C), C5D(H5D), C5E(H5E), C5F(H5F), C5G(H5G),
C5H(H5H), C1I(H1I), C5I(H5I)
4.g Idealised Me refined as rotating group:
C10D(H10J,H10K,H10L), C10E(H10M,H10N,H10O), C7(H7A,H7B,H7C)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -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 0.80860(3) 0.38849(4) 0.41362(3) 0.0466(3) Uani 1 1 d .
Cu2 Cu 0.71878(3) 0.33949(5) 0.36509(3) 0.0553(3) Uani 1 1 d .
Cu3 Cu 0.78087(3) 0.45234(5) 0.49514(3) 0.0473(3) Uani 1 1 d .
Cu4 Cu 0.69904(3) 0.45018(4) 0.46794(3) 0.0407(2) Uani 1 1 d .
Cu5 Cu 0.64994(3) 0.40256(4) 0.38637(3) 0.0397(2) Uani 1 1 d .
Cu6 Cu 0.62411(3) 0.33550(4) 0.47810(3) 0.0415(3) Uani 1 1 d .
Cu7 Cu 0.62324(3) 0.24898(4) 0.41289(3) 0.0449(3) Uani 1 1 d .
Cu8 Cu 0.65858(3) 0.15665(4) 0.38590(3) 0.0461(3) Uani 1 1 d .
Cu9 Cu 0.63915(3) 0.11550(4) 0.46185(3) 0.0428(3) Uani 1 1 d .
Cu10 Cu 0.70910(3) 0.19293(4) 0.34475(3) 0.0446(3) Uani 1 1 d .
Cu11 Cu 0.75299(3) 0.06377(4) 0.43407(3) 0.0439(3) Uani 1 1 d .
Cu12 Cu 0.80818(3) 0.16294(4) 0.42728(3) 0.0464(3) Uani 1 1 d .
Cu13 Cu 0.84797(3) 0.27325(4) 0.45320(3) 0.0455(3) Uani 1 1 d .
Cl1 Cl 0.73346(6) 0.17347(9) 0.42381(6) 0.0448(5) Uani 1 1 d .
Cl2 Cl 0.69549(5) 0.16461(8) 0.52034(5) 0.0417(5) Uani 1 1 d .
Cl3 Cl 0.67794(5) 0.33279(9) 0.45286(5) 0.0420(5) Uani 1 1 d .
P1 P 0.84807(6) 0.47764(10) 0.47645(7) 0.0476(6) Uani 1 1 d .
P2 P 0.73126(6) 0.45273(9) 0.40560(6) 0.0415(5) Uani 1 1 d .
P3 P 0.57792(6) 0.36063(10) 0.39230(7) 0.0469(6) Uani 1 1 d .
P4 P 0.64564(6) 0.27832(9) 0.34455(6) 0.0398(5) Uani 1 1 d .
P5 P 0.58925(6) 0.21257(10) 0.46779(6) 0.0450(6) Uani 1 1 d .
P6 P 0.67183(6) 0.03622(9) 0.41978(6) 0.0440(5) Uani 1 1 d .
P7 P 0.76197(7) 0.08829(10) 0.35892(6) 0.0494(6) Uani 1 1 d .
P8 P 0.83883(6) 0.05614(10) 0.47726(6) 0.0453(6) Uani 1 1 d .
P9 P 0.78527(6) 0.26961(10) 0.36949(6) 0.0437(5) Uani 1 1 d .
O1A O 0.81118(15) 0.4953(2) 0.47764(16) 0.0519(15) Uani 1 1 d .
O2A O 0.84287(14) 0.4487(2) 0.43989(16) 0.0526(15) Uani 1 1 d .
O3A O 0.87286(14) 0.4437(2) 0.51073(16) 0.0481(14) Uani 1 1 d .
C1A C 0.8734(2) 0.5447(4) 0.4765(3) 0.063(3) Uani 1 1 d .
H1AA H 0.8943 0.5346 0.4699 0.075 Uiso 1 1 calc R
H1AB H 0.8563 0.5698 0.4563 0.075 Uiso 1 1 calc R
C2A C 0.8894(5) 0.5803(7) 0.5133(5) 0.1287(18) Uani 1 1 d U
C3A C 0.8684(5) 0.6258(7) 0.5218(5) 0.1287(18) Uani 1 1 d U
C4A C 0.8932(5) 0.6515(7) 0.5599(5) 0.1287(18) Uani 1 1 d U
C5A C 0.9238(5) 0.6348(7) 0.5785(5) 0.1287(18) Uani 1 1 d U
H5A H 0.9363 0.6551 0.6015 0.154 Uiso 1 1 calc R
C6A C 0.9421(5) 0.5959(7) 0.5732(5) 0.1287(18) Uani 1 1 d U
C7A C 0.9270(5) 0.5630(7) 0.5388(5) 0.1287(18) Uani 1 1 d U
C8A C 0.8354(4) 0.6330(6) 0.4952(4) 0.1287(18) Uani 1 1 d U
H8AA H 0.8226 0.6640 0.5022 0.193 Uiso 1 1 calc R
H8AB H 0.8211 0.5972 0.4915 0.193 Uiso 1 1 calc R
H8AC H 0.8376 0.6431 0.4719 0.193 Uiso 1 1 calc R
C9A C 0.8728(4) 0.6925(6) 0.5709(4) 0.1287(18) Uani 1 1 d U
H9AA H 0.8890 0.7091 0.5952 0.193 Uiso 1 1 calc R
H9AB H 0.8515 0.6736 0.5729 0.193 Uiso 1 1 calc R
H9AC H 0.8638 0.7232 0.5520 0.193 Uiso 1 1 calc R
C10A C 0.9841(4) 0.5774(6) 0.6017(4) 0.1287(18) Uani 1 1 d U
H10A H 0.9917 0.5992 0.6252 0.193 Uiso 1 1 calc R
H10B H 1.0014 0.5858 0.5901 0.193 Uiso 1 1 calc R
H10C H 0.9848 0.5361 0.6071 0.193 Uiso 1 1 calc R
C11A C 0.9486(4) 0.5154(6) 0.5330(4) 0.1287(18) Uani 1 1 d U
H11A H 0.9728 0.5130 0.5546 0.193 Uiso 1 1 calc R
H11B H 0.9523 0.5223 0.5101 0.193 Uiso 1 1 calc R
H11C H 0.9350 0.4792 0.5306 0.193 Uiso 1 1 calc R
O1B O 0.76495(13) 0.4354(2) 0.39961(14) 0.0401(13) Uani 1 1 d .
O2B O 0.69837(13) 0.4137(2) 0.38244(13) 0.0389(13) Uani 1 1 d .
O3B O 0.73707(13) 0.4501(2) 0.44724(14) 0.0405(13) Uani 1 1 d .
C1B C 0.7201(3) 0.5251(5) 0.3903(3) 0.0811(10) Uani 1 1 d .
H1BA H 0.6966 0.5353 0.3924 0.097 Uiso 1 1 calc R
H1BB H 0.7399 0.5502 0.4079 0.097 Uiso 1 1 calc R
C2B C 0.7155(3) 0.5389(5) 0.3510(3) 0.0811(10) Uani 1 1 d .
C3B C 0.6819(3) 0.5307(5) 0.3210(3) 0.0811(10) Uani 1 1 d .
C4B C 0.6787(3) 0.5347(5) 0.2830(3) 0.0811(10) Uani 1 1 d .
C5B C 0.7096(3) 0.5524(5) 0.2776(3) 0.0811(10) Uani 1 1 d .
H5B H 0.7079 0.5576 0.2528 0.097 Uiso 1 1 calc R
C6B C 0.7442(3) 0.5630(5) 0.3089(3) 0.0811(10) Uani 1 1 d .
C7B C 0.7466(3) 0.5553(5) 0.3443(3) 0.0811(10) Uani 1 1 d .
C8B C 0.6464(3) 0.5089(5) 0.3253(3) 0.0811(10) Uani 1 1 d .
H8BA H 0.6256 0.5062 0.3004 0.122 Uiso 1 1 calc R
H8BB H 0.6399 0.5359 0.3409 0.122 Uiso 1 1 calc R
H8BC H 0.6513 0.4708 0.3372 0.122 Uiso 1 1 calc R
C9B C 0.6428(3) 0.5213(5) 0.2488(3) 0.0811(10) Uani 1 1 d .
H9BA H 0.6469 0.5268 0.2259 0.122 Uiso 1 1 calc R
H9BB H 0.6230 0.5473 0.2483 0.122 Uiso 1 1 calc R
H9BC H 0.6355 0.4814 0.2501 0.122 Uiso 1 1 calc R
C10B C 0.7770(3) 0.5775(5) 0.3001(3) 0.0811(10) Uani 1 1 d .
H10D H 0.7989 0.5848 0.3236 0.122 Uiso 1 1 calc R
H10E H 0.7713 0.6119 0.2842 0.122 Uiso 1 1 calc R
H10F H 0.7821 0.5451 0.2869 0.122 Uiso 1 1 calc R
C11B C 0.7843(3) 0.5615(5) 0.3772(3) 0.0811(10) Uani 1 1 d .
H11D H 0.8029 0.5728 0.3680 0.122 Uiso 1 1 calc R
H11E H 0.7914 0.5246 0.3905 0.122 Uiso 1 1 calc R
H11F H 0.7828 0.5909 0.3945 0.122 Uiso 1 1 calc R
O1C O 0.59820(14) 0.4040(2) 0.37798(15) 0.0453(14) Uani 1 1 d .
O2C O 0.58392(13) 0.2996(2) 0.38350(14) 0.0434(13) Uani 1 1 d .
O3C O 0.58650(14) 0.3696(2) 0.43418(15) 0.0463(14) Uani 1 1 d .
C1C C 0.5284(3) 0.3790(5) 0.3653(3) 0.0876(11) Uani 1 1 d U
H1CA H 0.5247 0.4194 0.3711 0.105 Uiso 1 1 calc R
H1CB H 0.5230 0.3772 0.3382 0.105 Uiso 1 1 calc R
C2C C 0.5005(3) 0.3424(5) 0.3720(4) 0.0876(11) Uani 1 1 d U
C3C C 0.4862(3) 0.2954(5) 0.3487(4) 0.0876(11) Uani 1 1 d U
C4C C 0.4577(3) 0.2600(5) 0.3546(4) 0.0876(11) Uani 1 1 d U
C5C C 0.4481(3) 0.2797(5) 0.3835(4) 0.0876(11) Uani 1 1 d U
H5C H 0.4296 0.2585 0.3879 0.105 Uiso 1 1 calc R
C6C C 0.4616(3) 0.3225(6) 0.4040(4) 0.0876(11) Uani 1 1 d U
C7C C 0.4876(3) 0.3555(5) 0.3999(4) 0.0876(11) Uani 1 1 d U
C8C C 0.4971(3) 0.2795(5) 0.3179(3) 0.0876(11) Uani 1 1 d U
H8CA H 0.5160 0.3066 0.3174 0.131 Uiso 1 1 calc R
H8CB H 0.4752 0.2810 0.2938 0.131 Uiso 1 1 calc R
H8CC H 0.5074 0.2404 0.3221 0.131 Uiso 1 1 calc R
C9C C 0.4408(3) 0.2126(5) 0.3320(3) 0.0876(11) Uani 1 1 d U
H9CA H 0.4523 0.2058 0.3144 0.131 Uiso 1 1 calc R
H9CB H 0.4142 0.2203 0.3179 0.131 Uiso 1 1 calc R
H9CC H 0.4441 0.1786 0.3479 0.131 Uiso 1 1 calc R
C10C C 0.4481(3) 0.3380(5) 0.4361(3) 0.0876(11) Uani 1 1 d U
H10G H 0.4294 0.3099 0.4359 0.131 Uiso 1 1 calc R
H10H H 0.4371 0.3766 0.4316 0.131 Uiso 1 1 calc R
H10I H 0.4694 0.3371 0.4606 0.131 Uiso 1 1 calc R
C11C C 0.5033(3) 0.4100(5) 0.4247(3) 0.0876(11) Uani 1 1 d U
H11G H 0.4923 0.4130 0.4430 0.131 Uiso 1 1 calc R
H11H H 0.4969 0.4443 0.4087 0.131 Uiso 1 1 calc R
H11I H 0.5304 0.4068 0.4378 0.131 Uiso 1 1 calc R
O1D O 0.64210(13) 0.2380(2) 0.37473(14) 0.0404(13) Uani 1 1 d .
O2D O 0.64170(13) 0.3406(2) 0.35166(14) 0.0385(13) Uani 1 1 d .
O3D O 0.68408(14) 0.2672(2) 0.34384(14) 0.0406(13) Uani 1 1 d .
C1D C 0.6089(2) 0.2599(3) 0.3001(2) 0.0400(19) Uani 1 1 d .
H1DA H 0.6114 0.2188 0.2949 0.048 Uiso 1 1 calc R
H1DB H 0.5847 0.2647 0.3020 0.048 Uiso 1 1 calc R
C2D C 0.6083(2) 0.2950(4) 0.2678(2) 0.044(2) Uani 1 1 d .
C3D C 0.6294(2) 0.2799(4) 0.2481(2) 0.046(2) Uani 1 1 d .
C4D C 0.6271(3) 0.3138(4) 0.2175(3) 0.060(3) Uani 1 1 d .
C5D C 0.6048(3) 0.3614(4) 0.2073(3) 0.066(3) Uani 1 1 d .
H5D H 0.6041 0.3843 0.1869 0.079 Uiso 1 1 calc R
C6D C 0.5823(2) 0.3775(4) 0.2269(3) 0.065(3) Uani 1 1 d .
C7D C 0.5852(2) 0.3441(4) 0.2575(2) 0.055(2) Uani 1 1 d .
C8D C 0.6554(3) 0.2274(4) 0.2575(2) 0.064(3) Uani 1 1 d .
H8DA H 0.6544 0.2069 0.2790 0.096 Uiso 1 1 calc R
H8DB H 0.6809 0.2401 0.2637 0.096 Uiso 1 1 calc R
H8DC H 0.6473 0.2015 0.2358 0.096 Uiso 1 1 calc R
C9D C 0.6483(3) 0.2991(5) 0.1939(3) 0.086(3) Uani 1 1 d .
H9DA H 0.6429 0.3279 0.1740 0.129 Uiso 1 1 calc R
H9DB H 0.6406 0.2610 0.1825 0.129 Uiso 1 1 calc R
H9DC H 0.6751 0.2988 0.2098 0.129 Uiso 1 1 calc R
C10D C 0.5577(3) 0.4293(4) 0.2145(3) 0.067(3) Uani 1 1 d .
H10J H 0.5607 0.4475 0.1933 0.100 Uiso 1 1 calc R
H10K H 0.5646 0.4567 0.2354 0.100 Uiso 1 1 calc R
H10L H 0.5317 0.4176 0.2067 0.100 Uiso 1 1 calc R
C11D C 0.5620(2) 0.3616(4) 0.2787(2) 0.056(2) Uani 1 1 d .
H11J H 0.5479 0.3966 0.2675 0.084 Uiso 1 1 calc R
H11K H 0.5785 0.3690 0.3051 0.084 Uiso 1 1 calc R
H11L H 0.5447 0.3305 0.2774 0.084 Uiso 1 1 calc R
O1E O 0.61146(13) 0.2586(2) 0.45625(14) 0.0406(13) Uani 1 1 d .
O2E O 0.60186(13) 0.2149(2) 0.50964(15) 0.0491(15) Uani 1 1 d .
O3E O 0.59319(13) 0.1543(2) 0.45150(16) 0.0489(15) Uani 1 1 d .
C1E C 0.5410(2) 0.2346(5) 0.4456(3) 0.0803(11) Uani 1 1 d .
H1EA H 0.5394 0.2757 0.4515 0.096 Uiso 1 1 calc R
H1EB H 0.5325 0.2314 0.4181 0.096 Uiso 1 1 calc R
C2E C 0.5137(3) 0.2003(5) 0.4570(3) 0.0803(11) Uani 1 1 d .
C3E C 0.4973(3) 0.1498(5) 0.4374(3) 0.0803(11) Uani 1 1 d .
C4E C 0.4708(3) 0.1213(5) 0.4471(3) 0.0803(11) Uani 1 1 d .
C5E C 0.4630(3) 0.1448(5) 0.4754(3) 0.0803(11) Uani 1 1 d .
H5E H 0.4442 0.1269 0.4810 0.096 Uiso 1 1 calc R
C6E C 0.4801(3) 0.1908(5) 0.4956(3) 0.0803(11) Uani 1 1 d .
C7E C 0.5057(3) 0.2205(5) 0.4864(3) 0.0803(11) Uani 1 1 d .
C8E C 0.5058(3) 0.1269(5) 0.4066(3) 0.0803(11) Uani 1 1 d .
H8EA H 0.4910 0.0922 0.3963 0.121 Uiso 1 1 calc R
H8EB H 0.5324 0.1174 0.4163 0.121 Uiso 1 1 calc R
H8EC H 0.4998 0.1560 0.3868 0.121 Uiso 1 1 calc R
C9E C 0.4502(3) 0.0671(5) 0.4255(3) 0.0803(11) Uani 1 1 d .
H9EA H 0.4596 0.0568 0.4066 0.121 Uiso 1 1 calc R
H9EB H 0.4235 0.0750 0.4130 0.121 Uiso 1 1 calc R
H9EC H 0.4546 0.0351 0.4431 0.121 Uiso 1 1 calc R
C10E C 0.4697(3) 0.2144(5) 0.5271(3) 0.0803(11) Uani 1 1 d .
H10M H 0.4477 0.1941 0.5265 0.121 Uiso 1 1 calc R
H10N H 0.4643 0.2557 0.5231 0.121 Uiso 1 1 calc R
H10O H 0.4906 0.2085 0.5515 0.121 Uiso 1 1 calc R
C11E C 0.5273(3) 0.2716(4) 0.5097(3) 0.0803(11) Uani 1 1 d .
H11M H 0.5183 0.2803 0.5291 0.121 Uiso 1 1 calc R
H11N H 0.5235 0.3052 0.4934 0.121 Uiso 1 1 calc R
H11O H 0.5539 0.2622 0.5217 0.121 Uiso 1 1 calc R
O1F O 0.67772(14) 0.0661(2) 0.45694(14) 0.0423(13) Uani 1 1 d .
O2F O 0.64906(14) 0.0748(2) 0.38775(14) 0.0472(14) Uani 1 1 d .
O3F O 0.70956(16) 0.0180(2) 0.42102(15) 0.0514(15) Uani 1 1 d .
C1F C 0.6457(4) -0.0290(5) 0.4171(4) 0.1120(14) Uani 1 1 d U
H1FA H 0.6619 -0.0561 0.4366 0.134 Uiso 1 1 calc R
H1FB H 0.6243 -0.0193 0.4232 0.134 Uiso 1 1 calc R
C2F C 0.6309(4) -0.0595(6) 0.3789(4) 0.1120(14) Uani 1 1 d U
C3F C 0.5941(4) -0.0441(6) 0.3524(4) 0.1120(14) Uani 1 1 d U
C4F C 0.5824(4) -0.0764(6) 0.3171(4) 0.1120(14) Uani 1 1 d U
C5F C 0.6037(4) -0.1125(6) 0.3118(4) 0.1120(14) Uani 1 1 d U
H5F H 0.5934 -0.1328 0.2886 0.134 Uiso 1 1 calc R
C6F C 0.6391(4) -0.1261(6) 0.3346(4) 0.1120(14) Uani 1 1 d U
C7F C 0.6543(4) -0.1001(6) 0.3729(4) 0.1120(14) Uani 1 1 d U
C8F C 0.5714(4) -0.0020(5) 0.3616(4) 0.1120(14) Uani 1 1 d U
H8FA H 0.5476 0.0035 0.3398 0.168 Uiso 1 1 calc R
H8FB H 0.5847 0.0347 0.3684 0.168 Uiso 1 1 calc R
H8FC H 0.5666 -0.0163 0.3828 0.168 Uiso 1 1 calc R
C9F C 0.5442(4) -0.0634(5) 0.2879(4) 0.1120(14) Uani 1 1 d U
H9FA H 0.5389 -0.0882 0.2660 0.168 Uiso 1 1 calc R
H9FB H 0.5430 -0.0230 0.2803 0.168 Uiso 1 1 calc R
H9FC H 0.5258 -0.0706 0.2982 0.168 Uiso 1 1 calc R
C10F C 0.6660(4) -0.1700(5) 0.3280(4) 0.1120(14) Uani 1 1 d U
H10P H 0.6899 -0.1707 0.3501 0.168 Uiso 1 1 calc R
H10Q H 0.6702 -0.1584 0.3059 0.168 Uiso 1 1 calc R
H10R H 0.6549 -0.2086 0.3239 0.168 Uiso 1 1 calc R
C11F C 0.6908(4) -0.1163(5) 0.4007(4) 0.1120(14) Uani 1 1 d U
H11P H 0.6966 -0.0942 0.4238 0.168 Uiso 1 1 calc R
H11Q H 0.7096 -0.1082 0.3909 0.168 Uiso 1 1 calc R
H11R H 0.6910 -0.1575 0.4062 0.168 Uiso 1 1 calc R
O1G O 0.79557(16) 0.1257(2) 0.38060(16) 0.0499(15) Uani 1 1 d .
O2G O 0.72884(15) 0.1238(2) 0.33280(15) 0.0512(15) Uani 1 1 d .
O3G O 0.75097(15) 0.0491(2) 0.38444(14) 0.0482(14) Uani 1 1 d .
C1G C 0.7725(3) 0.0424(4) 0.3268(2) 0.057(2) Uani 1 1 d U
H1GA H 0.7506 0.0176 0.3134 0.069 Uiso 1 1 calc R
H1GB H 0.7757 0.0674 0.3078 0.069 Uiso 1 1 calc R
C2G C 0.8074(3) 0.0032(4) 0.3441(3) 0.064(3) Uani 1 1 d U
C3G C 0.8023(3) -0.0534(4) 0.3550(3) 0.061(3) Uani 1 1 d U
C4G C 0.8334(3) -0.0885(4) 0.3688(3) 0.069(3) Uani 1 1 d U
C5G C 0.8675(3) -0.0707(4) 0.3717(3) 0.074(3) Uani 1 1 d U
H5G H 0.8881 -0.0964 0.3809 0.088 Uiso 1 1 calc R
C6G C 0.8723(3) -0.0145(4) 0.3609(3) 0.067(3) Uani 1 1 d U
C7G C 0.8402(3) 0.0224(4) 0.3468(3) 0.060(3) Uani 1 1 d U
C8G C 0.7659(3) -0.0726(4) 0.3534(3) 0.0848(18) Uani 1 1 d U
H8GA H 0.7677 -0.1130 0.3613 0.127 Uiso 1 1 calc R
H8GB H 0.7469 -0.0689 0.3276 0.127 Uiso 1 1 calc R
H8GC H 0.7590 -0.0487 0.3702 0.127 Uiso 1 1 calc R
C9G C 0.8329(3) -0.1508(4) 0.3820(3) 0.0848(18) Uani 1 1 d U
H9GA H 0.8078 -0.1604 0.3796 0.127 Uiso 1 1 calc R
H9GB H 0.8506 -0.1546 0.4083 0.127 Uiso 1 1 calc R
H9GC H 0.8400 -0.1771 0.3664 0.127 Uiso 1 1 calc R
C10G C 0.9098(3) 0.0048(4) 0.3638(3) 0.0848(18) Uani 1 1 d U
H10S H 0.9279 -0.0263 0.3746 0.127 Uiso 1 1 calc R
H10T H 0.9178 0.0388 0.3801 0.127 Uiso 1 1 calc R
H10U H 0.9081 0.0145 0.3388 0.127 Uiso 1 1 calc R
C11G C 0.8449(3) 0.0838(4) 0.3351(3) 0.0848(18) Uani 1 1 d U
H11S H 0.8208 0.1036 0.3257 0.127 Uiso 1 1 calc R
H11T H 0.8540 0.0824 0.3152 0.127 Uiso 1 1 calc R
H11U H 0.8628 0.1046 0.3568 0.127 Uiso 1 1 calc R
O1H O 0.80395(13) 0.0919(2) 0.45122(14) 0.0389(13) Uani 1 1 d .
O2H O 0.82874(15) 0.0221(2) 0.50511(15) 0.0491(14) Uani 1 1 d .
O3H O 0.87213(15) 0.0947(2) 0.49413(16) 0.0524(15) Uani 1 1 d .
C1H C 0.8467(4) 0.0039(6) 0.4470(4) 0.1181(15) Uani 1 1 d U
H1HA H 0.8228 -0.0145 0.4308 0.142 Uiso 1 1 calc R
H1HB H 0.8563 0.0238 0.4304 0.142 Uiso 1 1 calc R
C2H C 0.8748(4) -0.0430(6) 0.4698(4) 0.1181(15) Uani 1 1 d U
C3H C 0.8591(4) -0.0935(6) 0.4771(4) 0.1181(15) Uani 1 1 d U
C4H C 0.8882(5) -0.1348(6) 0.5007(4) 0.1181(15) Uani 1 1 d U
C5H C 0.9233(4) -0.1221(6) 0.5129(4) 0.1181(15) Uani 1 1 d U
H5H H 0.9400 -0.1500 0.5288 0.142 Uiso 1 1 calc R
C6H C 0.9389(4) -0.0764(7) 0.5064(4) 0.1181(15) Uani 1 1 d U
C7H C 0.9129(4) -0.0337(6) 0.4816(4) 0.1181(15) Uani 1 1 d U
C8H C 0.8201(4) -0.1017(6) 0.4649(4) 0.1181(15) Uani 1 1 d U
H8HA H 0.8154 -0.1397 0.4729 0.177 Uiso 1 1 calc R
H8HB H 0.8079 -0.0992 0.4374 0.177 Uiso 1 1 calc R
H8HC H 0.8101 -0.0719 0.4759 0.177 Uiso 1 1 calc R
C9H C 0.8746(4) -0.1873(6) 0.5123(4) 0.1181(15) Uani 1 1 d U
H9HA H 0.8475 -0.1901 0.4983 0.177 Uiso 1 1 calc R
H9HB H 0.8807 -0.1855 0.5393 0.177 Uiso 1 1 calc R
H9HC H 0.8864 -0.2212 0.5070 0.177 Uiso 1 1 calc R
C10H C 0.9804(4) -0.0656(6) 0.5224(4) 0.1181(15) Uani 1 1 d U
H10V H 0.9935 -0.0971 0.5394 0.177 Uiso 1 1 calc R
H10W H 0.9861 -0.0292 0.5363 0.177 Uiso 1 1 calc R
H10X H 0.9886 -0.0635 0.5019 0.177 Uiso 1 1 calc R
C11H C 0.9286(4) 0.0180(6) 0.4718(4) 0.1181(15) Uani 1 1 d U
H11V H 0.9558 0.0159 0.4836 0.177 Uiso 1 1 calc R
H11W H 0.9203 0.0523 0.4809 0.177 Uiso 1 1 calc R
H11X H 0.9200 0.0203 0.4445 0.177 Uiso 1 1 calc R
O1I O 0.80727(13) 0.2407(2) 0.40853(13) 0.0357(12) Uani 1 1 d .
O2I O 0.75076(13) 0.2383(2) 0.34610(13) 0.0391(13) Uani 1 1 d .
O3I O 0.77621(14) 0.3314(2) 0.37701(15) 0.0464(14) Uani 1 1 d .
C1I C 0.8149(4) 0.2672(5) 0.3457(3) 0.1108(14) Uani 1 1 d .
H1I H 0.8392 0.2511 0.3574 0.133 Uiso 1 1 calc R
C2I C 0.8006(4) 0.2916(6) 0.3063(3) 0.1108(14) Uani 1 1 d .
C3I C 0.7820(4) 0.2567(6) 0.2760(3) 0.1108(14) Uani 1 1 d .
C4I C 0.7681(4) 0.2767(6) 0.2400(3) 0.1108(14) Uani 1 1 d .
C5I C 0.7770(4) 0.3292(6) 0.2338(3) 0.1108(14) Uani 1 1 d .
H5I H 0.7694 0.3420 0.2086 0.133 Uiso 1 1 calc R
C6I C 0.7972(4) 0.3665(6) 0.2630(3) 0.1108(14) Uani 1 1 d .
C7I C 0.8072(4) 0.3483(6) 0.3006(3) 0.1108(14) Uani 1 1 d .
C8I C 0.7729(4) 0.1946(5) 0.2806(3) 0.1108(14) Uani 1 1 d .
H8IA H 0.7846 0.1840 0.3073 0.166 Uiso 1 1 calc R
H8IB H 0.7823 0.1695 0.2663 0.166 Uiso 1 1 calc R
H8IC H 0.7458 0.1901 0.2713 0.166 Uiso 1 1 calc R
C9I C 0.7476(4) 0.2410(5) 0.2047(3) 0.1108(14) Uani 1 1 d .
H9IA H 0.7399 0.2659 0.1825 0.166 Uiso 1 1 calc R
H9IB H 0.7254 0.2234 0.2059 0.166 Uiso 1 1 calc R
H9IC H 0.7641 0.2107 0.2030 0.166 Uiso 1 1 calc R
C10I C 0.8056(4) 0.4312(5) 0.2557(3) 0.1108(14) Uani 1 1 d .
H10Y H 0.7968 0.4378 0.2287 0.166 Uiso 1 1 calc R
H10Z H 0.8324 0.4384 0.2681 0.166 Uiso 1 1 calc R
H10{ H 0.7926 0.4574 0.2660 0.166 Uiso 1 1 calc R
C11I C 0.8260(4) 0.3929(5) 0.3332(3) 0.1108(14) Uani 1 1 d .
H11Y H 0.8315 0.3742 0.3574 0.166 Uiso 1 1 calc R
H11Z H 0.8090 0.4253 0.3299 0.166 Uiso 1 1 calc R
H11{ H 0.8492 0.4070 0.3325 0.166 Uiso 1 1 calc R
O1HY O 0.85035(14) 0.3391(2) 0.42562(16) 0.0507(15) Uani 1 1 d .
H1HY H 0.8688 0.3567 0.4379 0.076 Uiso 1 1 d R
O2HY O 0.73105(13) 0.3066(2) 0.41498(14) 0.0380(12) Uani 1 1 d .
H2HA H 0.7137 0.3160 0.4232 0.057 Uiso 1 1 d R
H2HB H 0.7530 0.3198 0.4317 0.057 Uiso 1 1 d R
O3HY O 0.65987(13) 0.4663(2) 0.41991(14) 0.0416(13) Uani 1 1 d .
H3HA H 0.6369 0.4762 0.4232 0.062 Uiso 1 1 calc R
H3HB H 0.6668 0.5001 0.4088 0.062 Uiso 1 1 calc R
O4HY O 0.65228(14) 0.1765(2) 0.43249(14) 0.0374(12) Uani 1 1 d .
H4HY H 0.6775 0.1903 0.4502 0.056 Uiso 1 1 calc R
O5HY O 0.66600(14) 0.1513(2) 0.34118(14) 0.0454(14) Uani 1 1 d .
H5HY H 0.6686 0.1101 0.3361 0.068 Uiso 1 1 d R
O6HY O 0.75653(13) 0.0753(2) 0.48643(13) 0.0385(12) Uani 1 1 d .
H6HY H 0.7567 0.1117 0.4889 0.058 Uiso 1 1 d R
O7HY O 0.83782(13) 0.2025(2) 0.47615(13) 0.0377(12) Uani 1 1 d .
H7HY H 0.8215 0.2132 0.4830 0.057 Uiso 1 1 d R
N2S N 0.70896(19) 0.3701(3) 0.3172(2) 0.060(2) Uani 1 1 d D
C21S C 0.7054(4) 0.3880(5) 0.2880(3) 0.099(3) Uani 1 1 d U
C22S C 0.7046(3) 0.4079(5) 0.2507(2) 0.099(3) Uani 1 1 d DU
H22A H 0.6829 0.4327 0.2380 0.149 Uiso 1 1 calc R
H22B H 0.7030 0.3743 0.2349 0.149 Uiso 1 1 calc R
H22C H 0.7274 0.4295 0.2550 0.149 Uiso 1 1 calc R
N1 N 0.7538(3) 0.5461(4) 0.5043(3) 0.094(3) Uani 1 1 d .
C7 C 0.7334(6) 0.6691(9) 0.4813(6) 0.225(8) Uani 1 1 d U
H7A H 0.7090 0.6720 0.4601 0.338 Uiso 1 1 calc R
H7B H 0.7527 0.6832 0.4736 0.338 Uiso 1 1 calc R
H7C H 0.7335 0.6925 0.5022 0.338 Uiso 1 1 calc R
C8 C 0.7424(7) 0.5980(13) 0.4953(8) 0.225(8) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
O2A Cu1 O3I 167.0(2) . .
O1B Cu1 O2A 95.1(2) . .
O1B Cu1 O3I 86.5(2) . .
O1HY Cu1 O2A 87.8(2) . .
O1HY Cu1 O1B 177.0(2) . .
O1HY Cu1 O3I 90.5(2) . .
O3D Cu2 O2B 120.13(19) . .
O3D Cu2 O3I 118.4(2) . .
O3I Cu2 O2B 120.7(2) . .
O2HY Cu2 O2B 88.26(19) . .
O2HY Cu2 O3D 86.3(2) . .
O2HY Cu2 O3I 86.8(2) . .
N2S Cu2 O2B 93.5(3) . .
N2S Cu2 O3D 94.3(3) . .
N2S Cu2 O3I 90.8(3) . .
N2S Cu2 O2HY 177.5(3) . .
O1A Cu3 Cu4 129.74(17) . .
O1A Cu3 O3B 96.2(2) . .
O1A Cu3 O1F 93.4(2) . 7_656
O1A Cu3 O6HY 166.6(2) . 7_656
O1A Cu3 N1 87.9(3) . .
O3B Cu3 Cu4 41.59(14) . .
O3B Cu3 O1F 165.7(2) . 7_656
O3B Cu3 O6HY 81.1(2) . 7_656
O3B Cu3 N1 84.3(3) . .
O1F Cu3 Cu4 134.19(16) 7_656 .
O1F Cu3 O6HY 91.9(2) 7_656 7_656
O1F Cu3 N1 106.7(3) 7_656 .
O6HY Cu3 Cu4 42.60(14) 7_656 .
O6HY Cu3 N1 78.8(3) 7_656 .
N1 Cu3 Cu4 66.5(2) . .
O3B Cu4 Cu3 41.08(15) . .
O3B Cu4 O6HY 80.3(2) . 7_656
O2H Cu4 Cu3 125.70(17) 7_656 .
O2H Cu4 O3B 158.0(2) 7_656 .
O2H Cu4 O6HY 95.6(2) 7_656 7_656
O3HY Cu4 Cu3 132.10(15) . .
O3HY Cu4 O3B 92.3(2) . .
O3HY Cu4 O2H 93.5(2) . 7_656
O3HY Cu4 O6HY 170.5(2) . 7_656
O6HY Cu4 Cu3 42.34(13) 7_656 .
O1C Cu5 O2B 164.5(2) . .
O2D Cu5 O2B 86.0(2) . .
O2D Cu5 O1C 92.0(2) . .
O3HY Cu5 O2B 91.2(2) . .
O3HY Cu5 O1C 90.3(2) . .
O3HY Cu5 O2D 176.9(2) . .
O3C Cu6 Cl3 96.74(16) . .
O3C Cu6 O1E 91.3(2) . .
O3C Cu6 O3H 90.4(2) . 7_656
O3C Cu6 O7HY 177.9(2) . 7_656
O1E Cu6 Cl3 85.19(15) . .
O1E Cu6 O7HY 87.1(2) . 7_656
O3H Cu6 Cl3 109.78(17) 7_656 .
O3H Cu6 O1E 164.6(2) 7_656 .
O3H Cu6 O7HY 90.8(2) 7_656 7_656
O7HY Cu6 Cl3 84.43(14) 7_656 .
O2C Cu7 Cu8 127.88(17) . .
O2C Cu7 O1D 95.3(2) . .
O2C Cu7 O1E 91.6(2) . .
O2C Cu7 O4HY 160.7(2) . .
O1D Cu7 Cu8 41.30(15) . .
O1D Cu7 O1E 172.0(2) . .
O1D Cu7 O4HY 81.0(2) . .
O1E Cu7 Cu8 134.88(15) . .
O1E Cu7 O4HY 93.9(2) . .
O4HY Cu7 Cu8 41.61(14) . .
Cl1 Cu8 Cu7 105.28(6) . .
O1D Cu8 Cu7 40.05(15) . .
O1D Cu8 Cl1 99.50(15) . .
O1D Cu8 O4HY 80.1(2) . .
O2F Cu8 Cu7 124.47(17) . .
O2F Cu8 Cl1 107.55(16) . .
O2F Cu8 O1D 152.5(2) . .
O2F Cu8 O4HY 95.4(2) . .
O4HY Cu8 Cu7 41.91(14) . .
O4HY Cu8 Cl1 89.14(15) . .
O5HY Cu8 Cu7 130.36(16) . .
O5HY Cu8 Cl1 88.06(17) . .
O5HY Cu8 O1D 91.2(2) . .
O5HY Cu8 O2F 94.3(2) . .
O5HY Cu8 O4HY 170.2(2) . .
O3A Cu9 Cl2 97.86(18) 7_656 .
O3A Cu9 O1F 90.8(2) 7_656 .
O3A Cu9 O4HY 178.8(2) 7_656 .
O3E Cu9 Cl2 110.93(18) . .
O3E Cu9 O3A 91.5(2) . 7_656
O3E Cu9 O1F 162.4(2) . .
O3E Cu9 O4HY 89.5(2) . .
O1F Cu9 Cl2 86.03(15) . .
O1F Cu9 O4HY 88.0(2) . .
O4HY Cu9 Cl2 82.52(15) . .
O2G Cu10 O3D 166.2(2) . .
O2G Cu10 O2I 92.2(2) . .
O2I Cu10 O3D 86.3(2) . .
O5HY Cu10 O3D 91.1(2) . .
O5HY Cu10 O2G 89.8(2) . .
O5HY Cu10 O2I 176.5(2) . .
O3F Cu11 Cl1 109.02(17) . .
O3F Cu11 O3G 88.4(2) . .
O3F Cu11 O1H 165.4(2) . .
O3F Cu11 O6HY 91.4(2) . .
O3G Cu11 Cl1 97.38(16) . .
O3G Cu11 O1H 90.8(2) . .
O3G Cu11 O6HY 177.1(2) . .
O1H Cu11 Cl1 85.56(15) . .
O1H Cu11 O6HY 88.6(2) . .
O6HY Cu11 Cl1 85.40(15) . .
O1G Cu12 Cu13 128.21(17) . .
O1G Cu12 O1H 92.0(2) . .
O1G Cu12 O1I 96.0(2) . .
O1G Cu12 O7HY 161.3(2) . .
O1H Cu12 Cu13 135.38(16) . .
O1H Cu12 O1I 168.9(2) . .
O1H Cu12 O7HY 93.6(2) . .
O1I Cu12 Cu13 41.27(14) . .
O1I Cu12 O7HY 81.1(2) . .
O7HY Cu12 Cu13 42.07(14) . .
Cl2 Cu13 Cu12 105.05(5) 7_656 .
O2E Cu13 Cu12 127.94(17) 7_656 .
O2E Cu13 Cl2 104.27(18) 7_656 7_656
O2E Cu13 O1I 158.1(2) 7_656 .
O2E Cu13 O7HY 96.4(2) 7_656 .
O1I Cu13 Cu12 40.59(14) . .
O1I Cu13 Cl2 97.43(14) . 7_656
O1I Cu13 O7HY 80.8(2) . .
O1HY Cu13 Cu12 130.42(18) . .
O1HY Cu13 Cl2 88.54(18) . 7_656
O1HY Cu13 O2E 92.1(2) . 7_656
O1HY Cu13 O1I 91.1(2) . .
O1HY Cu13 O7HY 171.4(2) . .
O7HY Cu13 Cu12 42.42(14) . .
O7HY Cu13 Cl2 89.55(15) . 7_656
Cu11 Cl1 Cu8 97.24(7) . .
Cu9 Cl2 Cu13 96.79(7) . 7_656
O1A P1 C1A 107.0(4) . .
O2A P1 O1A 112.8(3) . .
O2A P1 C1A 103.8(4) . .
O3A P1 O1A 112.8(3) . .
O3A P1 O2A 113.0(3) . .
O3A P1 C1A 106.6(4) . .
O1B P2 O2B 109.7(3) . .
O1B P2 O3B 113.4(3) . .
O1B P2 C1B 108.4(4) . .
O2B P2 O3B 108.6(3) . .
O2B P2 C1B 109.2(4) . .
O3B P2 C1B 107.4(4) . .
O1C P3 O3C 112.3(3) . .
O1C P3 C1C 103.1(4) . .
O2C P3 O1C 112.6(3) . .
O2C P3 O3C 112.6(3) . .
O2C P3 C1C 108.5(5) . .
O3C P3 C1C 107.0(4) . .
O1D P4 C1D 107.5(3) . .
O2D P4 O1D 113.2(3) . .
O2D P4 O3D 110.0(3) . .
O2D P4 C1D 107.8(3) . .
O3D P4 O1D 107.9(3) . .
O3D P4 C1D 110.4(3) . .
O1E P5 C1E 105.8(4) . .
O2E P5 O1E 108.4(3) . .
O2E P5 O3E 116.1(3) . .
O2E P5 C1E 108.8(4) . .
O3E P5 O1E 108.7(3) . .
O3E P5 C1E 108.5(5) . .
O1F P6 C1F 107.0(5) . .
O2F P6 O1F 108.9(3) . .
O2F P6 O3F 115.6(3) . .
O2F P6 C1F 108.8(5) . .
O3F P6 O1F 109.2(3) . .
O3F P6 C1F 107.0(5) . .
O1G P7 O2G 111.9(3) . .
O1G P7 O3G 113.0(3) . .
O1G P7 C1G 109.0(4) . .
O2G P7 O3G 111.2(3) . .
O2G P7 C1G 103.4(4) . .
O3G P7 C1G 107.8(4) . .
O1H P8 C1H 105.8(5) . .
O2H P8 O1H 108.7(3) . .
O2H P8 C1H 106.5(5) . .
O3H P8 O1H 110.0(3) . .
O3H P8 O2H 115.8(3) . .
O3H P8 C1H 109.5(5) . .
O1I P9 C1I 106.1(5) . .
O2I P9 O1I 113.0(3) . .
O2I P9 O3I 110.5(3) . .
O2I P9 C1I 107.4(5) . .
O3I P9 O1I 107.2(3) . .
O3I P9 C1I 112.7(5) . .
P1 O1A Cu3 128.3(3) . .
P1 O2A Cu1 128.3(3) . .
P1 O3A Cu9 130.5(3) . 7_656
P1 C1A H1AA 107.9 . .
P1 C1A H1AB 107.9 . .
H1AA C1A H1AB 107.2 . .
C2A C1A P1 117.6(7) . .
C2A C1A H1AA 107.9 . .
C2A C1A H1AB 107.9 . .
C3A C2A C1A 123.0(16) . .
C3A C2A C7A 123.8(18) . .
C7A C2A C1A 113.2(15) . .
C2A C3A C4A 108.0(17) . .
C8A C3A C2A 112.7(18) . .
C8A C3A C4A 139(2) . .
C5A C4A C3A 123(2) . .
C5A C4A C9A 126(2) . .
C9A C4A C3A 109.9(17) . .
C4A C5A H5A 114.6 . .
C4A C5A C6A 131(2) . .
C6A C5A H5A 114.6 . .
C5A C6A C7A 120(2) . .
C5A C6A C10A 125.5(19) . .
C7A C6A C10A 114.1(17) . .
C2A C7A C11A 126.4(17) . .
C6A C7A C2A 113.5(17) . .
C6A C7A C11A 120.0(18) . .
C3A C8A H8AA 109.5 . .
C3A C8A H8AB 109.5 . .
C3A C8A H8AC 109.5 . .
H8AA C8A H8AB 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C4A C9A H9AA 109.5 . .
C4A C9A H9AB 109.5 . .
C4A C9A H9AC 109.5 . .
H9AA C9A H9AB 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C6A C10A H10A 109.5 . .
C6A C10A H10B 109.5 . .
C6A C10A H10C 109.5 . .
H10A C10A H10B 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C7A C11A H11A 109.5 . .
C7A C11A H11B 109.5 . .
C7A C11A H11C 109.5 . .
H11A C11A H11B 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
P2 O1B Cu1 149.2(3) . .
Cu5 O2B Cu2 114.8(2) . .
P2 O2B Cu2 109.2(3) . .
P2 O2B Cu5 129.3(3) . .
Cu3 O3B Cu4 97.3(2) . .
P2 O3B Cu3 134.0(3) . .
P2 O3B Cu4 128.5(3) . .
P2 C1B H1BA 108.1 . .
P2 C1B H1BB 108.1 . .
H1BA C1B H1BB 107.3 . .
C2B C1B P2 117.0(9) . .
C2B C1B H1BA 108.1 . .
C2B C1B H1BB 108.1 . .
C3B C2B C1B 120.6(9) . .
C3B C2B C7B 119.1(10) . .
C7B C2B C1B 120.0(9) . .
C2B C3B C4B 121.0(9) . .
C2B C3B C8B 123.0(9) . .
C4B C3B C8B 115.4(9) . .
C3B C4B C9B 123.2(9) . .
C5B C4B C3B 117.9(10) . .
C5B C4B C9B 118.9(10) . .
C4B C5B H5B 119.7 . .
C4B C5B C6B 120.7(10) . .
C6B C5B H5B 119.7 . .
C5B C6B C10B 116.7(10) . .
C7B C6B C5B 119.4(9) . .
C7B C6B C10B 123.7(10) . .
C2B C7B C11B 119.4(10) . .
C6B C7B C2B 121.6(10) . .
C6B C7B C11B 118.9(9) . .
C3B C8B H8BA 109.5 . .
C3B C8B H8BB 109.5 . .
C3B C8B H8BC 109.5 . .
H8BA C8B H8BB 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
C4B C9B H9BA 109.5 . .
C4B C9B H9BB 109.5 . .
C4B C9B H9BC 109.5 . .
H9BA C9B H9BB 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C6B C10B H10D 109.5 . .
C6B C10B H10E 109.5 . .
C6B C10B H10F 109.5 . .
H10D C10B H10E 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C7B C11B H11D 109.5 . .
C7B C11B H11E 109.5 . .
C7B C11B H11F 109.5 . .
H11D C11B H11E 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
P3 O1C Cu5 127.0(3) . .
P3 O2C Cu7 127.6(3) . .
P3 O3C Cu6 130.1(3) . .
P3 C1C H1CA 108.1 . .
P3 C1C H1CB 108.1 . .
H1CA C1C H1CB 107.3 . .
C2C C1C P3 116.6(7) . .
C2C C1C H1CA 108.1 . .
C2C C1C H1CB 108.1 . .
C3C C2C C1C 117.8(12) . .
C3C C2C C7C 119.8(11) . .
C7C C2C C1C 122.4(13) . .
C2C C3C C4C 117.8(12) . .
C2C C3C C8C 123.5(11) . .
C8C C3C C4C 118.7(12) . .
C5C C4C C3C 114.5(13) . .
C9C C4C C3C 122.3(12) . .
C9C C4C C5C 123.1(11) . .
C4C C5C H5C 116.9 . .
C6C C5C C4C 126.1(13) . .
C6C C5C H5C 116.9 . .
C5C C6C C7C 121.4(14) . .
C5C C6C C10C 119.6(11) . .
C7C C6C C10C 119.0(13) . .
C2C C7C C11C 118.5(10) . .
C6C C7C C2C 120.4(13) . .
C6C C7C C11C 121.1(12) . .
C3C C8C H8CA 109.5 . .
C3C C8C H8CB 109.5 . .
C3C C8C H8CC 109.5 . .
H8CA C8C H8CB 109.5 . .
H8CA C8C H8CC 109.5 . .
H8CB C8C H8CC 109.5 . .
C4C C9C H9CA 109.5 . .
C4C C9C H9CB 109.5 . .
C4C C9C H9CC 109.5 . .
H9CA C9C H9CB 109.5 . .
H9CA C9C H9CC 109.5 . .
H9CB C9C H9CC 109.5 . .
C6C C10C H10G 109.5 . .
C6C C10C H10H 109.5 . .
C6C C10C H10I 109.5 . .
H10G C10C H10H 109.5 . .
H10G C10C H10I 109.5 . .
H10H C10C H10I 109.5 . .
C7C C11C H11G 109.5 . .
C7C C11C H11H 109.5 . .
C7C C11C H11I 109.5 . .
H11G C11C H11H 109.5 . .
H11G C11C H11I 109.5 . .
H11H C11C H11I 109.5 . .
Cu7 O1D Cu8 98.7(2) . .
P4 O1D Cu7 133.3(3) . .
P4 O1D Cu8 128.0(3) . .
P4 O2D Cu5 149.5(3) . .
Cu10 O3D Cu2 116.7(2) . .
P4 O3D Cu2 109.9(3) . .
P4 O3D Cu10 129.0(3) . .
P4 C1D H1DA 108.7 . .
P4 C1D H1DB 108.7 . .
H1DA C1D H1DB 107.6 . .
C2D C1D P4 114.3(5) . .
C2D C1D H1DA 108.7 . .
C2D C1D H1DB 108.7 . .
C3D C2D C1D 121.8(8) . .
C3D C2D C7D 120.5(7) . .
C7D C2D C1D 117.7(8) . .
C2D C3D C4D 119.2(8) . .
C2D C3D C8D 123.8(7) . .
C4D C3D C8D 117.0(8) . .
C3D C4D C9D 122.2(9) . .
C5D C4D C3D 120.8(9) . .
C5D C4D C9D 117.0(9) . .
C4D C5D H5D 119.4 . .
C4D C5D C6D 121.2(9) . .
C6D C5D H5D 119.4 . .
C5D C6D C10D 119.7(9) . .
C7D C6D C5D 117.5(10) . .
C7D C6D C10D 122.7(10) . .
C2D C7D C11D 121.5(7) . .
C6D C7D C2D 120.8(9) . .
C6D C7D C11D 117.7(9) . .
C3D C8D H8DA 109.5 . .
C3D C8D H8DB 109.5 . .
C3D C8D H8DC 109.5 . .
H8DA C8D H8DB 109.5 . .
H8DA C8D H8DC 109.5 . .
H8DB C8D H8DC 109.5 . .
C4D C9D H9DA 109.5 . .
C4D C9D H9DB 109.5 . .
C4D C9D H9DC 109.5 . .
H9DA C9D H9DB 109.5 . .
H9DA C9D H9DC 109.5 . .
H9DB C9D H9DC 109.5 . .
C6D C10D H10J 109.5 . .
C6D C10D H10K 109.5 . .
C6D C10D H10L 109.5 . .
H10J C10D H10K 109.5 . .
H10J C10D H10L 109.5 . .
H10K C10D H10L 109.5 . .
C7D C11D H11J 109.5 . .
C7D C11D H11K 109.5 . .
C7D C11D H11L 109.5 . .
H11J C11D H11K 109.5 . .
H11J C11D H11L 109.5 . .
H11K C11D H11L 109.5 . .
Cu7 O1E Cu6 112.1(2) . .
P5 O1E Cu6 124.9(3) . .
P5 O1E Cu7 122.4(3) . .
P5 O2E Cu13 126.9(3) . 7_656
P5 O3E Cu9 125.4(3) . .
P5 C1E H1EA 108.3 . .
P5 C1E H1EB 108.3 . .
H1EA C1E H1EB 107.4 . .
C2E C1E P5 115.8(7) . .
C2E C1E H1EA 108.3 . .
C2E C1E H1EB 108.3 . .
C3E C2E C1E 119.5(11) . .
C7E C2E C1E 119.1(11) . .
C7E C2E C3E 121.4(10) . .
C2E C3E C4E 118.0(11) . .
C2E C3E C8E 122.5(9) . .
C4E C3E C8E 119.5(12) . .
C3E C4E C9E 120.9(11) . .
C5E C4E C3E 117.6(12) . .
C5E C4E C9E 121.4(9) . .
C4E C5E H5E 117.6 . .
C6E C5E C4E 124.7(10) . .
C6E C5E H5E 117.6 . .
C5E C6E C7E 119.1(12) . .
C5E C6E C10E 121.5(9) . .
C7E C6E C10E 119.2(12) . .
C2E C7E C11E 119.7(9) . .
C6E C7E C2E 118.9(12) . .
C6E C7E C11E 121.2(11) . .
C3E C8E H8EA 109.5 . .
C3E C8E H8EB 109.5 . .
C3E C8E H8EC 109.5 . .
H8EA C8E H8EB 109.5 . .
H8EA C8E H8EC 109.5 . .
H8EB C8E H8EC 109.5 . .
C4E C9E H9EA 109.5 . .
C4E C9E H9EB 109.5 . .
C4E C9E H9EC 109.5 . .
H9EA C9E H9EB 109.5 . .
H9EA C9E H9EC 109.5 . .
H9EB C9E H9EC 109.5 . .
C6E C10E H10M 109.5 . .
C6E C10E H10N 109.5 . .
C6E C10E H10O 109.5 . .
H10M C10E H10N 109.5 . .
H10M C10E H10O 109.5 . .
H10N C10E H10O 109.5 . .
C7E C11E H11M 109.5 . .
C7E C11E H11N 109.5 . .
C7E C11E H11O 109.5 . .
H11M C11E H11N 109.5 . .
H11M C11E H11O 109.5 . .
H11N C11E H11O 109.5 . .
Cu3 O1F Cu9 113.9(3) 7_656 .
P6 O1F Cu3 123.1(3) . 7_656
P6 O1F Cu9 122.1(3) . .
P6 O2F Cu8 123.8(3) . .
P6 O3F Cu11 127.7(3) . .
P6 C1F H1FA 108.5 . .
P6 C1F H1FB 108.5 . .
H1FA C1F H1FB 107.5 . .
C2F C1F P6 114.9(9) . .
C2F C1F H1FA 108.5 . .
C2F C1F H1FB 108.5 . .
C3F C2F C1F 116.9(14) . .
C7F C2F C1F 117.4(13) . .
C7F C2F C3F 125.6(15) . .
C2F C3F C4F 112.5(14) . .
C2F C3F C8F 121.7(14) . .
C8F C3F C4F 125.8(14) . .
C3F C4F C9F 116.2(14) . .
C5F C4F C3F 121.4(15) . .
C5F C4F C9F 122.4(15) . .
C4F C5F H5F 115.7 . .
C4F C5F C6F 128.7(16) . .
C6F C5F H5F 115.7 . .
C5F C6F C7F 116.6(15) . .
C5F C6F C10F 129.1(14) . .
C7F C6F C10F 114.1(13) . .
C2F C7F C6F 114.8(14) . .
C2F C7F C11F 124.5(14) . .
C11F C7F C6F 120.7(15) . .
C3F C8F H8FA 109.5 . .
C3F C8F H8FB 109.5 . .
C3F C8F H8FC 109.5 . .
H8FA C8F H8FB 109.5 . .
H8FA C8F H8FC 109.5 . .
H8FB C8F H8FC 109.5 . .
C4F C9F H9FA 109.5 . .
C4F C9F H9FB 109.5 . .
C4F C9F H9FC 109.5 . .
H9FA C9F H9FB 109.5 . .
H9FA C9F H9FC 109.5 . .
H9FB C9F H9FC 109.5 . .
C6F C10F H10P 109.5 . .
C6F C10F H10Q 109.5 . .
C6F C10F H10R 109.5 . .
H10P C10F H10Q 109.5 . .
H10P C10F H10R 109.5 . .
H10Q C10F H10R 109.5 . .
C7F C11F H11P 109.5 . .
C7F C11F H11Q 109.5 . .
C7F C11F H11R 109.5 . .
H11P C11F H11Q 109.5 . .
H11P C11F H11R 109.5 . .
H11Q C11F H11R 109.5 . .
P7 O1G Cu12 128.5(3) . .
P7 O2G Cu10 127.5(3) . .
P7 O3G Cu11 129.7(3) . .
P7 C1G H1GA 108.0 . .
P7 C1G H1GB 108.0 . .
H1GA C1G H1GB 107.3 . .
C2G C1G P7 117.1(6) . .
C2G C1G H1GA 108.0 . .
C2G C1G H1GB 108.0 . .
C3G C2G C1G 117.8(9) . .
C7G C2G C1G 119.6(9) . .
C7G C2G C3G 122.5(10) . .
C2G C3G C8G 121.3(9) . .
C4G C3G C2G 116.9(10) . .
C4G C3G C8G 121.8(10) . .
C3G C4G C9G 123.6(11) . .
C5G C4G C3G 122.5(10) . .
C5G C4G C9G 113.9(10) . .
C4G C5G H5G 119.8 . .
C4G C5G C6G 120.3(10) . .
C6G C5G H5G 119.8 . .
C5G C6G C7G 117.6(10) . .
C5G C6G C10G 120.2(9) . .
C7G C6G C10G 122.2(9) . .
C2G C7G C6G 120.2(10) . .
C2G C7G C11G 121.3(9) . .
C6G C7G C11G 118.4(9) . .
C3G C8G H8GA 109.5 . .
C3G C8G H8GB 109.5 . .
C3G C8G H8GC 109.5 . .
H8GA C8G H8GB 109.5 . .
H8GA C8G H8GC 109.5 . .
H8GB C8G H8GC 109.5 . .
C4G C9G H9GA 109.5 . .
C4G C9G H9GB 109.5 . .
C4G C9G H9GC 109.5 . .
H9GA C9G H9GB 109.5 . .
H9GA C9G H9GC 109.5 . .
H9GB C9G H9GC 109.5 . .
C6G C10G H10S 109.5 . .
C6G C10G H10T 109.5 . .
C6G C10G H10U 109.5 . .
H10S C10G H10T 109.5 . .
H10S C10G H10U 109.5 . .
H10T C10G H10U 109.5 . .
C7G C11G H11S 109.5 . .
C7G C11G H11T 109.5 . .
C7G C11G H11U 109.5 . .
H11S C11G H11T 109.5 . .
H11S C11G H11U 109.5 . .
H11T C11G H11U 109.5 . .
Cu12 O1H Cu11 113.7(2) . .
P8 O1H Cu11 123.2(3) . .
P8 O1H Cu12 122.5(3) . .
P8 O2H Cu4 126.5(3) . 7_656
P8 O3H Cu6 127.0(3) . 7_656
P8 C1H H1HA 109.3 . .
P8 C1H H1HB 109.3 . .
H1HA C1H H1HB 107.9 . .
C2H C1H P8 111.8(10) . .
C2H C1H H1HA 109.3 . .
C2H C1H H1HB 109.3 . .
C3H C2H C1H 115.7(14) . .
C7H C2H C1H 119.9(14) . .
C7H C2H C3H 124.4(15) . .
C2H C3H C4H 112.0(15) . .
C2H C3H C8H 123.3(14) . .
C8H C3H C4H 124.7(14) . .
C5H C4H C3H 120.7(16) . .
C5H C4H C9H 122.9(15) . .
C9H C4H C3H 116.1(14) . .
C4H C5H H5H 115.4 . .
C6H C5H C4H 129.2(17) . .
C6H C5H H5H 115.4 . .
C5H C6H C7H 115.1(16) . .
C5H C6H C10H 124.8(15) . .
C7H C6H C10H 120.1(14) . .
C2H C7H C6H 118.4(15) . .
C2H C7H C11H 123.4(14) . .
C6H C7H C11H 118.1(15) . .
C3H C8H H8HA 109.5 . .
C3H C8H H8HB 109.5 . .
C3H C8H H8HC 109.5 . .
H8HA C8H H8HB 109.5 . .
H8HA C8H H8HC 109.5 . .
H8HB C8H H8HC 109.5 . .
C4H C9H H9HA 109.5 . .
C4H C9H H9HB 109.5 . .
C4H C9H H9HC 109.5 . .
H9HA C9H H9HB 109.5 . .
H9HA C9H H9HC 109.5 . .
H9HB C9H H9HC 109.5 . .
C6H C10H H10V 109.5 . .
C6H C10H H10W 109.5 . .
C6H C10H H10X 109.5 . .
H10V C10H H10W 109.5 . .
H10V C10H H10X 109.5 . .
H10W C10H H10X 109.5 . .
C7H C11H H11V 109.5 . .
C7H C11H H11W 109.5 . .
C7H C11H H11X 109.5 . .
H11V C11H H11W 109.5 . .
H11V C11H H11X 109.5 . .
H11W C11H H11X 109.5 . .
Cu12 O1I Cu13 98.1(2) . .
P9 O1I Cu12 133.2(3) . .
P9 O1I Cu13 128.4(3) . .
P9 O2I Cu10 147.0(3) . .
Cu1 O3I Cu2 114.2(3) . .
P9 O3I Cu1 129.2(3) . .
P9 O3I Cu2 110.5(3) . .
P9 C1I H1I 120.9 . .
C2I C1I P9 118.1(11) . .
C2I C1I H1I 120.9 . .
C3I C2I C1I 119.9(12) . .
C3I C2I C7I 119.6(12) . .
C7I C2I C1I 120.4(12) . .
C2I C3I C8I 122.0(11) . .
C4I C3I C2I 122.3(13) . .
C4I C3I C8I 115.5(12) . .
C3I C4I C9I 126.0(12) . .
C5I C4I C3I 118.6(14) . .
C5I C4I C9I 114.7(11) . .
C4I C5I H5I 119.0 . .
C4I C5I C6I 122.0(12) . .
C6I C5I H5I 119.0 . .
C5I C6I C7I 119.0(12) . .
C5I C6I C10I 122.2(11) . .
C7I C6I C10I 118.4(12) . .
C2I C7I C6I 117.5(13) . .
C2I C7I C11I 123.8(11) . .
C6I C7I C11I 118.7(11) . .
C3I C8I H8IA 109.5 . .
C3I C8I H8IB 109.5 . .
C3I C8I H8IC 109.5 . .
H8IA C8I H8IB 109.5 . .
H8IA C8I H8IC 109.5 . .
H8IB C8I H8IC 109.5 . .
C4I C9I H9IA 109.5 . .
C4I C9I H9IB 109.5 . .
C4I C9I H9IC 109.5 . .
H9IA C9I H9IB 109.5 . .
H9IA C9I H9IC 109.5 . .
H9IB C9I H9IC 109.5 . .
C6I C10I H10Y 109.5 . .
C6I C10I H10Z 109.5 . .
C6I C10I H10{ 109.5 . .
H10Y C10I H10Z 109.5 . .
H10Y C10I H10{ 109.5 . .
H10Z C10I H10{ 109.5 . .
C7I C11I H11Y 109.5 . .
C7I C11I H11Z 109.5 . .
C7I C11I H11{ 109.5 . .
H11Y C11I H11Z 109.5 . .
H11Y C11I H11{ 109.5 . .
H11Z C11I H11{ 109.5 . .
Cu1 O1HY H1HY 108.7 . .
Cu13 O1HY Cu1 112.8(3) . .
Cu13 O1HY H1HY 108.6 . .
Cu2 O2HY H2HA 110.6 . .
Cu2 O2HY H2HB 111.0 . .
H2HA O2HY H2HB 107.7 . .
Cu4 O3HY H3HA 109.2 . .
Cu4 O3HY H3HB 109.2 . .
Cu5 O3HY Cu4 112.0(2) . .
Cu5 O3HY H3HA 109.2 . .
Cu5 O3HY H3HB 109.2 . .
H3HA O3HY H3HB 107.9 . .
Cu7 O4HY Cu9 124.6(2) . .
Cu7 O4HY H4HY 104.2 . .
Cu8 O4HY Cu7 96.5(2) . .
Cu8 O4HY Cu9 120.9(2) . .
Cu8 O4HY H4HY 104.2 . .
Cu9 O4HY H4HY 104.2 . .
Cu8 O5HY Cu10 111.8(3) . .
Cu8 O5HY H5HY 108.5 . .
Cu10 O5HY H5HY 109.9 . .
Cu3 O6HY Cu4 95.1(2) 7_656 7_656
Cu3 O6HY Cu11 125.0(3) 7_656 .
Cu3 O6HY H6HY 104.5 7_656 .
Cu4 O6HY Cu11 122.3(2) 7_656 .
Cu4 O6HY H6HY 103.2 7_656 .
Cu11 O6HY H6HY 104.1 . .
Cu6 O7HY H7HY 103.9 7_656 .
Cu12 O7HY Cu6 125.1(2) . 7_656
Cu12 O7HY H7HY 102.7 . .
Cu13 O7HY Cu6 123.4(2) . 7_656
Cu13 O7HY Cu12 95.5(2) . .
Cu13 O7HY H7HY 102.8 . .
C21S N2S Cu2 175.2(9) . .
N2S C21S C22S 174.0(15) . .
C21S C22S H22A 109.5 . .
C21S C22S H22B 109.5 . .
C21S C22S H22C 109.5 . .
H22A C22S H22B 109.5 . .
H22A C22S H22C 109.5 . .
H22B C22S H22C 109.5 . .
C8 N1 Cu3 153.5(15) . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
N1 C8 C7 170(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2A 1.920(5) .
Cu1 O1B 1.915(5) .
Cu1 O3I 1.981(5) .
Cu1 O1HY 1.899(5) .
Cu2 O2B 2.127(5) .
Cu2 O3D 2.108(5) .
Cu2 O3I 2.122(5) .
Cu2 O2HY 1.959(5) .
Cu2 N2S 1.887(7) .
Cu3 Cu4 2.9494(14) .
Cu3 O1A 1.887(5) .
Cu3 O3B 1.954(5) .
Cu3 O1F 1.957(5) 7_656
Cu3 O6HY 1.994(5) 7_656
Cu3 N1 2.517(10) .
Cu4 O3B 1.974(5) .
Cu4 O2H 1.916(5) 7_656
Cu4 O3HY 1.912(5) .
Cu4 O6HY 2.004(5) 7_656
Cu5 O2B 1.993(5) .
Cu5 O1C 1.927(5) .
Cu5 O2D 1.910(5) .
Cu5 O3HY 1.908(5) .
Cu6 Cl3 2.683(2) .
Cu6 O3C 1.916(5) .
Cu6 O1E 1.954(5) .
Cu6 O3H 1.923(6) 7_656
Cu6 O7HY 2.003(5) 7_656
Cu7 Cu8 2.9765(15) .
Cu7 O2C 1.907(5) .
Cu7 O1D 1.937(5) .
Cu7 O1E 1.945(5) .
Cu7 O4HY 2.001(5) .
Cu8 Cl1 2.729(2) .
Cu8 O1D 1.987(5) .
Cu8 O2F 1.946(5) .
Cu8 O4HY 1.989(5) .
Cu8 O5HY 1.890(5) .
Cu9 Cl2 2.695(2) .
Cu9 O3A 1.919(5) 7_656
Cu9 O3E 1.910(5) .
Cu9 O1F 1.976(5) .
Cu9 O4HY 2.021(5) .
Cu10 O3D 1.980(5) .
Cu10 O2G 1.924(5) .
Cu10 O2I 1.933(5) .
Cu10 O5HY 1.908(5) .
Cu11 Cl1 2.644(2) .
Cu11 O3F 1.897(6) .
Cu11 O3G 1.937(5) .
Cu11 O1H 1.949(5) .
Cu11 O6HY 2.009(5) .
Cu12 Cu13 2.9563(14) .
Cu12 O1G 1.890(5) .
Cu12 O1H 1.937(5) .
Cu12 O1I 1.943(5) .
Cu12 O7HY 2.003(5) .
Cu13 Cl2 2.746(2) 7_656
Cu13 O2E 1.929(5) 7_656
Cu13 O1I 1.970(5) .
Cu13 O1HY 1.895(5) .
Cu13 O7HY 1.990(5) .
Cl2 Cu13 2.746(2) 7_656
P1 O1A 1.529(6) .
P1 O2A 1.514(6) .
P1 O3A 1.513(6) .
P1 C1A 1.849(9) .
P2 O1B 1.495(5) .
P2 O2B 1.534(5) .
P2 O3B 1.547(5) .
P2 C1B 1.777(10) .
P3 O1C 1.529(5) .
P3 O2C 1.499(6) .
P3 O3C 1.542(6) .
P3 C1C 1.845(9) .
P4 O1D 1.556(5) .
P4 O2D 1.494(5) .
P4 O3D 1.547(5) .
P4 C1D 1.793(7) .
P5 O1E 1.561(5) .
P5 O2E 1.501(6) .
P5 O3E 1.532(6) .
P5 C1E 1.809(9) .
P6 O1F 1.537(5) .
P6 O2F 1.498(5) .
P6 O3F 1.527(6) .
P6 C1F 1.810(12) .
P7 O1G 1.517(6) .
P7 O2G 1.525(6) .
P7 O3G 1.538(6) .
P7 C1G 1.821(8) .
P8 O1H 1.569(5) .
P8 O2H 1.524(5) .
P8 O3H 1.498(6) .
P8 C1H 1.809(12) .
P9 O1I 1.562(5) .
P9 O2I 1.479(5) .
P9 O3I 1.537(5) .
P9 C1I 1.768(14) .
O3A Cu9 1.919(5) 7_656
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C1A C2A 1.549(18) .
C2A C3A 1.46(2) .
C2A C7A 1.46(2) .
C3A C4A 1.53(2) .
C3A C8A 1.295(19) .
C4A C5A 1.187(19) .
C4A C9A 1.423(19) .
C5A H5A 0.9500 .
C5A C6A 1.225(19) .
C6A C7A 1.44(2) .
C6A C10A 1.63(2) .
C7A C11A 1.466(19) .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C1B C2B 1.505(13) .
C2B C3B 1.372(13) .
C2B C7B 1.407(13) .
C3B C4B 1.439(14) .
C3B C8B 1.561(12) .
C4B C5B 1.383(13) .
C4B C9B 1.524(13) .
C5B H5B 0.9500 .
C5B C6B 1.426(13) .
C6B C7B 1.358(14) .
C6B C10B 1.505(13) .
C7B C11B 1.518(13) .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C1C H1CA 0.9900 .
C1C H1CB 0.9900 .
C1C C2C 1.494(14) .
C2C C3C 1.383(16) .
C2C C7C 1.414(16) .
C3C C4C 1.481(15) .
C3C C8C 1.484(16) .
C4C C5C 1.410(16) .
C4C C9C 1.395(15) .
C5C H5C 0.9500 .
C5C C6C 1.248(15) .
C6C C7C 1.341(14) .
C6C C10C 1.593(16) .
C7C C11C 1.559(16) .
C8C H8CA 0.9800 .
C8C H8CB 0.9800 .
C8C H8CC 0.9800 .
C9C H9CA 0.9800 .
C9C H9CB 0.9800 .
C9C H9CC 0.9800 .
C10C H10G 0.9800 .
C10C H10H 0.9800 .
C10C H10I 0.9800 .
C11C H11G 0.9800 .
C11C H11H 0.9800 .
C11C H11I 0.9800 .
C1D H1DA 0.9900 .
C1D H1DB 0.9900 .
C1D C2D 1.495(10) .
C2D C3D 1.391(11) .
C2D C7D 1.411(12) .
C3D C4D 1.400(12) .
C3D C8D 1.536(12) .
C4D C5D 1.367(13) .
C4D C9D 1.519(13) .
C5D H5D 0.9500 .
C5D C6D 1.438(14) .
C6D C7D 1.389(12) .
C6D C10D 1.494(13) .
C7D C11D 1.522(12) .
C8D H8DA 0.9800 .
C8D H8DB 0.9800 .
C8D H8DC 0.9800 .
C9D H9DA 0.9800 .
C9D H9DB 0.9800 .
C9D H9DC 0.9800 .
C10D H10J 0.9800 .
C10D H10K 0.9800 .
C10D H10L 0.9800 .
C11D H11J 0.9800 .
C11D H11K 0.9800 .
C11D H11L 0.9800 .
O2E Cu13 1.929(5) 7_656
C1E H1EA 0.9900 .
C1E H1EB 0.9900 .
C1E C2E 1.542(12) .
C2E C3E 1.405(16) .
C2E C7E 1.391(15) .
C3E C4E 1.413(13) .
C3E C8E 1.474(15) .
C4E C5E 1.376(15) .
C4E C9E 1.546(15) .
C5E H5E 0.9500 .
C5E C6E 1.333(15) .
C6E C7E 1.388(13) .
C6E C10E 1.546(15) .
C7E C11E 1.525(15) .
C8E H8EA 0.9800 .
C8E H8EB 0.9800 .
C8E H8EC 0.9800 .
C9E H9EA 0.9800 .
C9E H9EB 0.9800 .
C9E H9EC 0.9800 .
C10E H10M 0.9800 .
C10E H10N 0.9800 .
C10E H10O 0.9800 .
C11E H11M 0.9800 .
C11E H11N 0.9800 .
C11E H11O 0.9800 .
O1F Cu3 1.957(5) 7_656
C1F H1FA 0.9900 .
C1F H1FB 0.9900 .
C1F C2F 1.534(17) .
C2F C3F 1.438(18) .
C2F C7F 1.404(18) .
C3F C4F 1.467(18) .
C3F C8F 1.467(17) .
C4F C5F 1.262(17) .
C4F C9F 1.496(17) .
C5F H5F 0.9500 .
C5F C6F 1.345(17) .
C6F C7F 1.491(18) .
C6F C10F 1.570(18) .
C7F C11F 1.451(17) .
C8F H8FA 0.9800 .
C8F H8FB 0.9800 .
C8F H8FC 0.9800 .
C9F H9FA 0.9800 .
C9F H9FB 0.9800 .
C9F H9FC 0.9800 .
C10F H10P 0.9800 .
C10F H10Q 0.9800 .
C10F H10R 0.9800 .
C11F H11P 0.9800 .
C11F H11Q 0.9800 .
C11F H11R 0.9800 .
C1G H1GA 0.9900 .
C1G H1GB 0.9900 .
C1G C2G 1.551(12) .
C2G C3G 1.420(13) .
C2G C7G 1.333(13) .
C3G C4G 1.383(13) .
C3G C8G 1.479(14) .
C4G C5G 1.366(14) .
C4G C9G 1.538(13) .
C5G H5G 0.9500 .
C5G C6G 1.408(13) .
C6G C7G 1.435(12) .
C6G C10G 1.503(14) .
C7G C11G 1.531(13) .
C8G H8GA 0.9800 .
C8G H8GB 0.9800 .
C8G H8GC 0.9800 .
C9G H9GA 0.9800 .
C9G H9GB 0.9800 .
C9G H9GC 0.9800 .
C10G H10S 0.9800 .
C10G H10T 0.9800 .
C10G H10U 0.9800 .
C11G H11S 0.9800 .
C11G H11T 0.9800 .
C11G H11U 0.9800 .
O2H Cu4 1.916(5) 7_656
O3H Cu6 1.923(6) 7_656
C1H H1HA 0.9900 .
C1H H1HB 0.9900 .
C1H C2H 1.547(17) .
C2H C3H 1.407(18) .
C2H C7H 1.395(19) .
C3H C4H 1.489(18) .
C3H C8H 1.423(18) .
C4H C5H 1.299(18) .
C4H C9H 1.474(17) .
C5H H5H 0.9500 .
C5H C6H 1.302(18) .
C6H C7H 1.467(18) .
C6H C10H 1.513(18) .
C7H C11H 1.470(17) .
C8H H8HA 0.9800 .
C8H H8HB 0.9800 .
C8H H8HC 0.9800 .
C9H H9HA 0.9800 .
C9H H9HB 0.9800 .
C9H H9HC 0.9800 .
C10H H10V 0.9800 .
C10H H10W 0.9800 .
C10H H10X 0.9800 .
C11H H11V 0.9800 .
C11H H11W 0.9800 .
C11H H11X 0.9800 .
C1I H1I 0.9500 .
C1I C2I 1.513(15) .
C2I C3I 1.370(17) .
C2I C7I 1.380(16) .
C3I C4I 1.365(15) .
C3I C8I 1.515(16) .
C4I C5I 1.321(15) .
C4I C9I 1.523(16) .
C5I H5I 0.9500 .
C5I C6I 1.391(17) .
C6I C7I 1.419(15) .
C6I C10I 1.590(16) .
C7I C11I 1.569(17) .
C8I H8IA 0.9800 .
C8I H8IB 0.9800 .
C8I H8IC 0.9800 .
C9I H9IA 0.9800 .
C9I H9IB 0.9800 .
C9I H9IC 0.9800 .
C10I H10Y 0.9800 .
C10I H10Z 0.9800 .
C10I H10{ 0.9800 .
C11I H11Y 0.9800 .
C11I H11Z 0.9800 .
C11I H11{ 0.9800 .
O1HY H1HY 0.7979 .
O2HY H2HA 0.8943 .
O2HY H2HB 0.8949 .
O3HY H3HA 0.9900 .
O3HY H3HB 0.9900 .
O4HY H4HY 1.0000 .
O5HY H5HY 0.9931 .
O6HY Cu3 1.994(5) 7_656
O6HY Cu4 2.004(5) 7_656
O6HY H6HY 0.8514 .
O7HY Cu6 2.003(5) 7_656
O7HY H7HY 0.8276 .
N2S C21S 1.167(12) .
C21S C22S 1.516(12) .
C22S H22A 0.9800 .
C22S H22B 0.9800 .
C22S H22C 0.9800 .
N1 C8 1.28(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C7 C8 1.73(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2HY H2HA Cl3 0.89 2.20 3.080(5) 170.0
O4HY H4HY Cl1 1.00 2.82 3.353(5) 113.9
O4HY H4HY Cl2 1.00 2.60 3.151(5) 114.7
O6HY H6HY Cl1 0.85 2.73 3.190(5) 115.6
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_4
Cu2 N2S C21S C22S 15(21) . .
Cu3 Cu4 O3B P2 -175.6(5) . .
Cu3 Cu4 O3HY Cu5 81.0(3) . .
Cu3 N1 C8 C7 -40(17) . .
Cu4 Cu3 O1A P1 -145.9(3) . .
Cu4 Cu3 O3B P2 175.2(6) . .
Cu4 Cu3 N1 C8 -99(3) . .
Cu7 Cu8 Cl1 Cu11 142.27(5) . .
Cu7 Cu8 O1D P4 178.2(5) . .
Cu7 Cu8 O2F P6 -92.2(4) . .
Cu7 Cu8 O4HY Cu9 137.2(4) . .
Cu7 Cu8 O5HY Cu10 81.9(3) . .
Cu8 Cu7 O2C P3 -147.6(3) . .
Cu8 Cu7 O1D P4 -178.1(5) . .
Cu8 Cu7 O1E Cu6 136.46(16) . .
Cu8 Cu7 O1E P5 -51.8(4) . .
Cu8 Cu7 O4HY Cu9 -134.9(4) . .
Cu12 Cu13 O1I P9 -174.4(5) . .
Cu12 Cu13 O1HY Cu1 82.2(3) . .
Cu12 Cu13 O7HY Cu6 139.1(4) . 7_656
Cu13 Cu12 O1G P7 -147.8(3) . .
Cu13 Cu12 O1H Cu11 134.21(17) . .
Cu13 Cu12 O1H P8 -54.5(4) . .
Cu13 Cu12 O1I P9 174.0(5) . .
Cu13 Cu12 O7HY Cu6 -138.1(4) . 7_656
Cl1 Cu8 O1D Cu7 -102.48(17) . .
Cl1 Cu8 O1D P4 75.8(4) . .
Cl1 Cu8 O2F P6 31.3(4) . .
Cl1 Cu8 O4HY Cu7 114.28(16) . .
Cl1 Cu8 O4HY Cu9 -108.5(3) . .
Cl1 Cu8 O5HY Cu10 -26.6(2) . .
Cl1 Cu11 O3F P6 -22.8(5) . .
Cl1 Cu11 O3G P7 37.2(4) . .
Cl1 Cu11 O1H Cu12 -30.7(2) . .
Cl1 Cu11 O1H P8 158.0(3) . .
Cl1 Cu11 O6HY Cu3 104.1(3) . 7_656
Cl1 Cu11 O6HY Cu4 -131.2(3) . 7_656
Cl2 Cu9 O3E P5 12.3(4) . .
Cl2 Cu9 O1F Cu3 33.5(2) . 7_656
Cl2 Cu9 O1F P6 -157.1(3) . .
Cl2 Cu9 O4HY Cu7 -103.0(3) . .
Cl2 Cu9 O4HY Cu8 132.1(3) . .
Cl2 Cu13 O1I Cu12 -104.49(16) 7_656 .
Cl2 Cu13 O1I P9 81.1(3) 7_656 .
Cl2 Cu13 O1HY Cu1 -26.4(3) 7_656 .
Cl2 Cu13 O7HY Cu6 -107.7(3) 7_656 7_656
Cl2 Cu13 O7HY Cu12 113.17(16) 7_656 .
Cl3 Cu6 O3C P3 36.8(4) . .
Cl3 Cu6 O1E Cu7 -30.0(2) . .
Cl3 Cu6 O1E P5 158.5(3) . .
P1 C1A C2A C3A -90.1(13) . .
P1 C1A C2A C7A 88.7(12) . .
P2 C1B C2B C3B 85.8(13) . .
P2 C1B C2B C7B -88.3(12) . .
P3 C1C C2C C3C -92.4(12) . .
P3 C1C C2C C7C 90.2(12) . .
P4 C1D C2D C3D 86.3(9) . .
P4 C1D C2D C7D -94.4(8) . .
P5 C1E C2E C3E -87.7(12) . .
P5 C1E C2E C7E 93.0(11) . .
P6 C1F C2F C3F -91.6(14) . .
P6 C1F C2F C7F 88.5(14) . .
P7 C1G C2G C3G 91.7(9) . .
P7 C1G C2G C7G -91.3(10) . .
P8 C1H C2H C3H 94.0(14) . .
P8 C1H C2H C7H -86.3(14) . .
P9 C1I C2I C3I -90.2(16) . .
P9 C1I C2I C7I 92.0(16) . .
O1A Cu3 Cu4 O3B 43.5(3) . .
O1A Cu3 Cu4 O2H -112.4(3) . 7_656
O1A Cu3 Cu4 O3HY 26.1(3) . .
O1A Cu3 Cu4 O6HY -164.8(3) . 7_656
O1A Cu3 O3B Cu4 -147.8(2) . .
O1A Cu3 O3B P2 27.4(5) . .
O1A Cu3 N1 C8 36(3) . .
O1A P1 O2A Cu1 -46.8(5) . .
O1A P1 O3A Cu9 40.5(6) . 7_656
O1A P1 C1A C2A 70.7(10) . .
O2A Cu1 O1B P2 -103.4(7) . .
O2A Cu1 O3I Cu2 -120.5(10) . .
O2A Cu1 O3I P9 89.8(11) . .
O2A Cu1 O1HY Cu13 121.9(3) . .
O2A P1 O1A Cu3 90.5(5) . .
O2A P1 O3A Cu9 -88.8(5) . 7_656
O2A P1 C1A C2A -169.8(10) . .
O3A Cu9 Cl2 Cu13 -79.16(17) 7_656 7_656
O3A Cu9 O3E P5 111.3(4) 7_656 .
O3A Cu9 O1F Cu3 -64.3(3) 7_656 7_656
O3A Cu9 O1F P6 105.1(4) 7_656 .
O3A Cu9 O4HY Cu7 149(12) 7_656 .
O3A Cu9 O4HY Cu8 24(12) 7_656 .
O3A P1 O1A Cu3 -38.9(6) . .
O3A P1 O2A Cu1 82.6(5) . .
O3A P1 C1A C2A -50.3(11) . .
C1A P1 O1A Cu3 -155.9(5) . .
C1A P1 O2A Cu1 -162.3(4) . .
C1A P1 O3A Cu9 157.7(5) . 7_656
C1A C2A C3A C4A -179.2(10) . .
C1A C2A C3A C8A -0.4(19) . .
C1A C2A C7A C6A -179.9(10) . .
C1A C2A C7A C11A -3.0(19) . .
C2A C3A C4A C5A -1(2) . .
C2A C3A C4A C9A -174.9(11) . .
C3A C2A C7A C6A -1.1(19) . .
C3A C2A C7A C11A 175.8(12) . .
C3A C4A C5A C6A -1(3) . .
C4A C5A C6A C7A 2(3) . .
C4A C5A C6A C10A -179.5(14) . .
C5A C6A C7A C2A -1(2) . .
C5A C6A C7A C11A -178.3(13) . .
C7A C2A C3A C4A 2.1(18) . .
C7A C2A C3A C8A -179.1(12) . .
C8A C3A C4A C5A -179.6(17) . .
C8A C3A C4A C9A 7(3) . .
C9A C4A C5A C6A 171.6(15) . .
C10A C6A C7A C2A -179.6(10) . .
C10A C6A C7A C11A 3.3(18) . .
O1B Cu1 O2A P1 68.9(4) . .
O1B Cu1 O3I Cu2 -22.9(3) . .
O1B Cu1 O3I P9 -172.6(4) . .
O1B Cu1 O1HY Cu13 -73(4) . .
O1B P2 O2B Cu2 15.8(4) . .
O1B P2 O2B Cu5 165.0(3) . .
O1B P2 O3B Cu3 22.4(5) . .
O1B P2 O3B Cu4 -163.7(3) . .
O1B P2 C1B C2B 53.4(8) . .
O2B Cu2 O3D Cu10 -159.9(2) . .
O2B Cu2 O3D P4 -1.2(4) . .
O2B Cu2 O3I Cu1 12.4(3) . .
O2B Cu2 O3I P9 167.7(2) . .
O2B Cu2 N2S C21S 130(11) . .
O2B Cu5 O1C P3 156.3(7) . .
O2B Cu5 O2D P4 89.4(6) . .
O2B Cu5 O3HY Cu4 -69.9(3) . .
O2B P2 O1B Cu1 -88.0(7) . .
O2B P2 O3B Cu3 144.6(4) . .
O2B P2 O3B Cu4 -41.5(5) . .
O2B P2 C1B C2B -66.1(8) . .
O3B Cu3 Cu4 O2H -156.0(3) . 7_656
O3B Cu3 Cu4 O3HY -17.4(3) . .
O3B Cu3 Cu4 O6HY 151.6(3) . 7_656
O3B Cu3 O1A P1 -118.5(5) . .
O3B Cu3 N1 C8 -60(3) . .
O3B Cu4 O3HY Cu5 69.7(3) . .
O3B P2 O1B Cu1 33.7(8) . .
O3B P2 O2B Cu2 -108.7(3) . .
O3B P2 O2B Cu5 40.5(5) . .
O3B P2 C1B C2B 176.3(7) . .
C1B P2 O1B Cu1 152.9(7) . .
C1B P2 O2B Cu2 134.5(4) . .
C1B P2 O2B Cu5 -76.3(5) . .
C1B P2 O3B Cu3 -97.4(5) . .
C1B P2 O3B Cu4 76.5(5) . .
C1B C2B C3B C4B -169.7(11) . .
C1B C2B C3B C8B 2.0(18) . .
C1B C2B C7B C6B 173.9(11) . .
C1B C2B C7B C11B -2.7(17) . .
C2B C3B C4B C5B -6.2(18) . .
C2B C3B C4B C9B 175.0(11) . .
C3B C2B C7B C6B -0.3(19) . .
C3B C2B C7B C11B -176.9(11) . .
C3B C4B C5B C6B 3.7(17) . .
C4B C5B C6B C7B 0.3(18) . .
C4B C5B C6B C10B 175.2(10) . .
C5B C6B C7B C2B -2.1(18) . .
C5B C6B C7B C11B 174.5(10) . .
C7B C2B C3B C4B 4.5(18) . .
C7B C2B C3B C8B 176.1(11) . .
C8B C3B C4B C5B -178.4(10) . .
C8B C3B C4B C9B 2.7(16) . .
C9B C4B C5B C6B -177.4(10) . .
C10B C6B C7B C2B -176.6(11) . .
C10B C6B C7B C11B 0.0(18) . .
O1C Cu5 O2B Cu2 -106.5(8) . .
O1C Cu5 O2B P2 105.7(9) . .
O1C Cu5 O2D P4 -106.0(6) . .
O1C Cu5 O3HY Cu4 125.5(3) . .
O1C P3 O2C Cu7 88.1(4) . .
O1C P3 O3C Cu6 -92.3(5) . .
O1C P3 C1C C2C 178.0(10) . .
O2C Cu7 Cu8 Cl1 131.5(2) . .
O2C Cu7 Cu8 O1D 44.9(3) . .
O2C Cu7 Cu8 O2F -104.0(3) . .
O2C Cu7 Cu8 O4HY -157.6(3) . .
O2C Cu7 Cu8 O5HY 30.8(3) . .
O2C Cu7 O1D Cu8 -146.0(2) . .
O2C Cu7 O1D P4 35.9(4) . .
O2C Cu7 O1E Cu6 -70.2(3) . .
O2C Cu7 O1E P5 101.6(3) . .
O2C Cu7 O4HY Cu8 65.4(7) . .
O2C Cu7 O4HY Cu9 -69.5(7) . .
O2C P3 O1C Cu5 -51.0(5) . .
O2C P3 O3C Cu6 36.1(5) . .
O2C P3 C1C C2C 58.4(11) . .
O3C Cu6 O1E Cu7 66.7(3) . .
O3C Cu6 O1E P5 -104.8(4) . .
O3C P3 O1C Cu5 77.5(5) . .
O3C P3 O2C Cu7 -40.2(5) . .
O3C P3 C1C C2C -63.4(11) . .
C1C P3 O1C Cu5 -167.7(5) . .
C1C P3 O2C Cu7 -158.4(5) . .
C1C P3 O3C Cu6 155.3(5) . .
C1C C2C C3C C4C -178.3(9) . .
C1C C2C C3C C8C 0.4(16) . .
C1C C2C C7C C6C 177.7(10) . .
C1C C2C C7C C11C -0.4(15) . .
C2C C3C C4C C5C 1.1(14) . .
C2C C3C C4C C9C 178.3(10) . .
C3C C2C C7C C6C 0.4(16) . .
C3C C2C C7C C11C -177.8(9) . .
C3C C4C C5C C6C -1.1(17) . .
C4C C5C C6C C7C 0.6(19) . .
C4C C5C C6C C10C -178.7(9) . .
C5C C6C C7C C2C -0.2(17) . .
C5C C6C C7C C11C 177.9(10) . .
C7C C2C C3C C4C -0.8(15) . .
C7C C2C C3C C8C 177.9(9) . .
C8C C3C C4C C5C -177.7(9) . .
C8C C3C C4C C9C -0.5(15) . .
C9C C4C C5C C6C -178.3(11) . .
C10C C6C C7C C2C 179.1(9) . .
C10C C6C C7C C11C -2.8(15) . .
O1D Cu7 Cu8 Cl1 86.6(2) . .
O1D Cu7 Cu8 O2F -148.9(3) . .
O1D Cu7 Cu8 O4HY 157.5(3) . .
O1D Cu7 Cu8 O5HY -14.1(3) . .
O1D Cu7 O2C P3 -119.8(4) . .
O1D Cu7 O1E Cu6 78.7(16) . .
O1D Cu7 O1E P5 -109.6(15) . .
O1D Cu7 O4HY Cu8 -14.8(2) . .
O1D Cu7 O4HY Cu9 -149.7(3) . .
O1D Cu8 Cl1 Cu11 -177.09(15) . .
O1D Cu8 O2F P6 -138.4(4) . .
O1D Cu8 O4HY Cu7 14.48(19) . .
O1D Cu8 O4HY Cu9 151.7(3) . .
O1D Cu8 O5HY Cu10 72.9(3) . .
O1D P4 O2D Cu5 35.3(7) . .
O1D P4 O3D Cu2 -111.2(3) . .
O1D P4 O3D Cu10 44.1(5) . .
O1D P4 C1D C2D -180.0(6) . .
O2D Cu5 O2B Cu2 -23.4(2) . .
O2D Cu5 O2B P2 -171.2(4) . .
O2D Cu5 O1C P3 74.0(4) . .
O2D Cu5 O3HY Cu4 -97(4) . .
O2D P4 O1D Cu7 15.9(5) . .
O2D P4 O1D Cu8 -161.7(3) . .
O2D P4 O3D Cu2 12.7(4) . .
O2D P4 O3D Cu10 168.0(3) . .
O2D P4 C1D C2D 57.7(7) . .
O3D Cu2 O2B Cu5 11.5(3) . .
O3D Cu2 O2B P2 165.7(2) . .
O3D Cu2 O3I Cu1 -157.7(2) . .
O3D Cu2 O3I P9 -2.4(4) . .
O3D Cu2 N2S C21S -110(11) . .
O3D Cu10 O2G P7 156.8(7) . .
O3D Cu10 O2I P9 85.8(6) . .
O3D Cu10 O5HY Cu8 -70.3(3) . .
O3D P4 O1D Cu7 137.9(4) . .
O3D P4 O1D Cu8 -39.7(4) . .
O3D P4 O2D Cu5 -85.4(7) . .
O3D P4 C1D C2D -62.6(7) . .
C1D P4 O1D Cu7 -103.1(5) . .
C1D P4 O1D Cu8 79.3(4) . .
C1D P4 O2D Cu5 154.1(6) . .
C1D P4 O3D Cu2 131.7(3) . .
C1D P4 O3D Cu10 -73.1(5) . .
C1D C2D C3D C4D 178.6(7) . .
C1D C2D C3D C8D -0.8(12) . .
C1D C2D C7D C6D -177.7(7) . .
C1D C2D C7D C11D 1.1(11) . .
C2D C3D C4D C5D 0.7(13) . .
C2D C3D C4D C9D -178.1(9) . .
C3D C2D C7D C6D 1.5(12) . .
C3D C2D C7D C11D -179.6(8) . .
C3D C4D C5D C6D -1.6(14) . .
C4D C5D C6D C7D 2.4(13) . .
C4D C5D C6D C10D -179.0(8) . .
C5D C6D C7D C2D -2.3(12) . .
C5D C6D C7D C11D 178.8(8) . .
C7D C2D C3D C4D -0.6(12) . .
C7D C2D C3D C8D 179.9(7) . .
C8D C3D C4D C5D -179.8(8) . .
C8D C3D C4D C9D 1.4(13) . .
C9D C4D C5D C6D 177.2(9) . .
C10D C6D C7D C2D 179.1(8) . .
C10D C6D C7D C11D 0.2(12) . .
O1E Cu6 O3C P3 -48.5(4) . .
O1E Cu7 Cu8 Cl1 -83.1(2) . .
O1E Cu7 Cu8 O1D -169.7(3) . .
O1E Cu7 Cu8 O2F 41.4(3) . .
O1E Cu7 Cu8 O4HY -12.2(3) . .
O1E Cu7 Cu8 O5HY 176.2(3) . .
O1E Cu7 O2C P3 56.1(4) . .
O1E Cu7 O1D Cu8 65.3(16) . .
O1E Cu7 O1D P4 -112.8(15) . .
O1E Cu7 O4HY Cu8 171.3(2) . .
O1E Cu7 O4HY Cu9 36.4(3) . .
O1E P5 O2E Cu13 -38.6(5) . 7_656
O1E P5 O3E Cu9 59.1(4) . .
O1E P5 C1E C2E -172.2(9) . .
O2E Cu13 O1I Cu12 68.2(6) 7_656 .
O2E Cu13 O1I P9 -106.2(6) 7_656 .
O2E Cu13 O1HY Cu1 -130.6(3) 7_656 .
O2E Cu13 O7HY Cu6 -3.4(3) 7_656 7_656
O2E Cu13 O7HY Cu12 -142.5(2) 7_656 .
O2E P5 O1E Cu6 -39.5(4) . .
O2E P5 O1E Cu7 149.9(3) . .
O2E P5 O3E Cu9 -63.5(5) . .
O2E P5 C1E C2E -55.9(10) . .
O3E Cu9 Cl2 Cu13 15.46(17) . 7_656
O3E Cu9 O1F Cu3 -161.7(6) . 7_656
O3E Cu9 O1F P6 7.7(9) . .
O3E Cu9 O4HY Cu7 8.2(3) . .
O3E Cu9 O4HY Cu8 -116.7(3) . .
O3E P5 O1E Cu6 -166.5(3) . .
O3E P5 O1E Cu7 22.8(4) . .
O3E P5 O2E Cu13 84.0(5) . 7_656
O3E P5 C1E C2E 71.3(10) . .
C1E P5 O1E Cu6 77.1(5) . .
C1E P5 O1E Cu7 -93.6(5) . .
C1E P5 O2E Cu13 -153.2(5) . 7_656
C1E P5 O3E Cu9 173.7(4) . .
C1E C2E C3E C4E -176.3(9) . .
C1E C2E C3E C8E 1.8(15) . .
C1E C2E C7E C6E 177.4(9) . .
C1E C2E C7E C11E -7.4(14) . .
C2E C3E C4E C5E -0.4(14) . .
C2E C3E C4E C9E 177.2(9) . .
C3E C2E C7E C6E -1.8(15) . .
C3E C2E C7E C11E 173.4(9) . .
C3E C4E C5E C6E -3.6(16) . .
C4E C5E C6E C7E 4.8(16) . .
C4E C5E C6E C10E -179.9(9) . .
C5E C6E C7E C2E -1.9(15) . .
C5E C6E C7E C11E -177.1(9) . .
C7E C2E C3E C4E 2.9(15) . .
C7E C2E C3E C8E -178.9(9) . .
C8E C3E C4E C5E -178.6(9) . .
C8E C3E C4E C9E -1.0(14) . .
C9E C4E C5E C6E 178.9(10) . .
C10E C6E C7E C2E -177.4(9) . .
C10E C6E C7E C11E 7.5(14) . .
O1F Cu3 Cu4 O3B -160.1(3) 7_656 .
O1F Cu3 Cu4 O2H 43.9(3) 7_656 7_656
O1F Cu3 Cu4 O3HY -177.5(3) 7_656 .
O1F Cu3 Cu4 O6HY -8.4(3) 7_656 7_656
O1F Cu3 O1A P1 50.8(5) 7_656 .
O1F Cu3 O3B Cu4 80.3(9) 7_656 .
O1F Cu3 O3B P2 -104.5(9) 7_656 .
O1F Cu3 N1 C8 129(3) 7_656 .
O1F Cu9 Cl2 Cu13 -169.43(15) . 7_656
O1F Cu9 O3E P5 -151.4(6) . .
O1F Cu9 O4HY Cu7 170.8(3) . .
O1F Cu9 O4HY Cu8 45.9(3) . .
O1F P6 O2F Cu8 46.3(5) . .
O1F P6 O3F Cu11 -50.5(5) . .
O1F P6 C1F C2F 169.5(10) . .
O2F Cu8 Cl1 Cu11 7.71(18) . .
O2F Cu8 O1D Cu7 67.6(5) . .
O2F Cu8 O1D P4 -114.2(5) . .
O2F Cu8 O4HY Cu7 -138.2(2) . .
O2F Cu8 O4HY Cu9 -1.0(3) . .
O2F Cu8 O5HY Cu10 -134.0(3) . .
O2F P6 O1F Cu3 -156.7(3) . 7_656
O2F P6 O1F Cu9 34.8(4) . .
O2F P6 O3F Cu11 72.8(5) . .
O2F P6 C1F C2F 52.1(12) . .
O3F Cu11 Cl1 Cu8 -11.01(19) . .
O3F Cu11 O3G P7 146.1(4) . .
O3F Cu11 O1H Cu12 153.5(8) . .
O3F Cu11 O1H P8 -17.8(11) . .
O3F Cu11 O6HY Cu3 -4.9(3) . 7_656
O3F Cu11 O6HY Cu4 119.8(3) . 7_656
O3F P6 O1F Cu3 -29.6(4) . 7_656
O3F P6 O1F Cu9 162.0(3) . .
O3F P6 O2F Cu8 -77.0(5) . .
O3F P6 C1F C2F -73.5(11) . .
C1F P6 O1F Cu3 85.9(6) . 7_656
C1F P6 O1F Cu9 -82.5(6) . .
C1F P6 O2F Cu8 162.6(6) . .
C1F P6 O3F Cu11 -165.9(5) . .
C1F C2F C3F C4F -179.0(11) . .
C1F C2F C3F C8F -1.3(19) . .
C1F C2F C7F C6F -177.1(11) . .
C1F C2F C7F C11F 2(2) . .
C2F C3F C4F C5F -1(2) . .
C2F C3F C4F C9F 179.5(11) . .
C3F C2F C7F C6F 3(2) . .
C3F C2F C7F C11F -177.7(13) . .
C3F C4F C5F C6F -3(3) . .
C4F C5F C6F C7F 7(2) . .
C4F C5F C6F C10F -178.8(14) . .
C5F C6F C7F C2F -6.6(19) . .
C5F C6F C7F C11F 174.1(12) . .
C7F C2F C3F C4F 1(2) . .
C7F C2F C3F C8F 178.5(13) . .
C8F C3F C4F C5F -178.9(13) . .
C8F C3F C4F C9F 2(2) . .
C9F C4F C5F C6F 176.2(13) . .
C10F C6F C7F C2F 178.4(11) . .
C10F C6F C7F C11F -0.9(18) . .
O1G Cu12 Cu13 Cl2 129.8(2) . 7_656
O1G Cu12 Cu13 O2E -107.9(3) . 7_656
O1G Cu12 Cu13 O1I 46.0(3) . .
O1G Cu12 Cu13 O1HY 28.7(3) . .
O1G Cu12 Cu13 O7HY -158.0(3) . .
O1G Cu12 O1H Cu11 -69.3(3) . .
O1G Cu12 O1H P8 102.0(4) . .
O1G Cu12 O1I Cu13 -145.3(2) . .
O1G Cu12 O1I P9 28.7(4) . .
O1G Cu12 O7HY Cu6 -71.3(7) . 7_656
O1G Cu12 O7HY Cu13 66.8(7) . .
O1G P7 O2G Cu10 -47.8(5) . .
O1G P7 O3G Cu11 35.7(5) . .
O1G P7 C1G C2G 56.4(8) . .
O2G Cu10 O3D Cu2 -107.1(9) . .
O2G Cu10 O3D P4 99.0(9) . .
O2G Cu10 O2I P9 -107.9(6) . .
O2G Cu10 O5HY Cu8 123.5(3) . .
O2G P7 O1G Cu12 88.2(5) . .
O2G P7 O3G Cu11 -91.2(5) . .
O2G P7 C1G C2G 175.5(7) . .
O3G Cu11 Cl1 Cu8 79.85(17) . .
O3G Cu11 O3F P6 -120.0(4) . .
O3G Cu11 O1H Cu12 66.6(3) . .
O3G Cu11 O1H P8 -104.6(4) . .
O3G Cu11 O6HY Cu3 -91(5) . 7_656
O3G Cu11 O6HY Cu4 34(5) . 7_656
O3G P7 O1G Cu12 -38.2(5) . .
O3G P7 O2G Cu10 79.6(5) . .
O3G P7 C1G C2G -66.7(8) . .
C1G P7 O1G Cu12 -158.1(4) . .
C1G P7 O2G Cu10 -164.9(4) . .
C1G P7 O3G Cu11 156.2(4) . .
C1G C2G C3G C4G 177.1(8) . .
C1G C2G C3G C8G -5.9(13) . .
C1G C2G C7G C6G -176.6(8) . .
C1G C2G C7G C11G 3.5(13) . .
C2G C3G C4G C5G -0.8(14) . .
C2G C3G C4G C9G 179.7(8) . .
C3G C2G C7G C6G 0.2(14) . .
C3G C2G C7G C11G -179.6(8) . .
C3G C4G C5G C6G 1.0(15) . .
C4G C5G C6G C7G -0.5(14) . .
C4G C5G C6G C10G -179.6(9) . .
C5G C6G C7G C2G 0.0(13) . .
C5G C6G C7G C11G 179.8(8) . .
C7G C2G C3G C4G 0.2(14) . .
C7G C2G C3G C8G 177.2(9) . .
C8G C3G C4G C5G -177.8(9) . .
C8G C3G C4G C9G 2.8(14) . .
C9G C4G C5G C6G -179.5(8) . .
C10G C6G C7G C2G 179.0(9) . .
C10G C6G C7G C11G -1.2(13) . .
O1H Cu11 Cl1 Cu8 170.10(16) . .
O1H Cu11 O3F P6 152.8(7) . .
O1H Cu11 O3G P7 -48.5(4) . .
O1H Cu11 O6HY Cu3 -170.3(3) . 7_656
O1H Cu11 O6HY Cu4 -45.5(3) . 7_656
O1H Cu12 Cu13 Cl2 -80.7(2) . 7_656
O1H Cu12 Cu13 O2E 41.6(3) . 7_656
O1H Cu12 Cu13 O1I -164.5(3) . .
O1H Cu12 Cu13 O1HY 178.1(3) . .
O1H Cu12 Cu13 O7HY -8.5(3) . .
O1H Cu12 O1G P7 53.1(4) . .
O1H Cu12 O1I Cu13 78.3(11) . .
O1H Cu12 O1I P9 -107.7(11) . .
O1H Cu12 O7HY Cu6 36.0(3) . 7_656
O1H Cu12 O7HY Cu13 174.0(2) . .
O1H P8 O2H Cu4 -42.8(5) . 7_656
O1H P8 O3H Cu6 53.6(5) . 7_656
O1H P8 C1H C2H -167.7(9) . .
O2H Cu4 O3B Cu3 62.0(6) 7_656 .
O2H Cu4 O3B P2 -113.5(6) 7_656 .
O2H Cu4 O3HY Cu5 -131.6(3) 7_656 .
O2H P8 O1H Cu11 -36.2(4) . .
O2H P8 O1H Cu12 153.3(3) . .
O2H P8 O3H Cu6 -70.1(5) . 7_656
O2H P8 C1H C2H -52.1(11) . .
O3H Cu6 O3C P3 146.8(4) 7_656 .
O3H Cu6 O1E Cu7 163.1(7) 7_656 .
O3H Cu6 O1E P5 -8.4(11) 7_656 .
O3H P8 O1H Cu11 -163.9(3) . .
O3H P8 O1H Cu12 25.6(4) . .
O3H P8 O2H Cu4 81.6(5) . 7_656
O3H P8 C1H C2H 73.8(11) . .
C1H P8 O1H Cu11 77.9(6) . .
C1H P8 O1H Cu12 -92.6(6) . .
C1H P8 O2H Cu4 -156.4(6) . 7_656
C1H P8 O3H Cu6 169.5(5) . 7_656
C1H C2H C3H C4H -177.2(11) . .
C1H C2H C3H C8H -1(2) . .
C1H C2H C7H C6H 173.8(12) . .
C1H C2H C7H C11H -3(2) . .
C2H C3H C4H C5H 2(2) . .
C2H C3H C4H C9H 175.6(12) . .
C3H C2H C7H C6H -7(2) . .
C3H C2H C7H C11H 176.4(13) . .
C3H C4H C5H C6H -3(3) . .
C4H C5H C6H C7H -1(2) . .
C4H C5H C6H C10H 179.5(14) . .
C5H C6H C7H C2H 5(2) . .
C5H C6H C7H C11H -177.7(13) . .
C7H C2H C3H C4H 3(2) . .
C7H C2H C3H C8H 179.7(14) . .
C8H C3H C4H C5H -174.9(14) . .
C8H C3H C4H C9H -1(2) . .
C9H C4H C5H C6H -176.5(14) . .
C10H C6H C7H C2H -175.0(13) . .
C10H C6H C7H C11H 2(2) . .
O1I Cu12 Cu13 Cl2 83.8(2) . 7_656
O1I Cu12 Cu13 O2E -154.0(3) . 7_656
O1I Cu12 Cu13 O1HY -17.4(3) . .
O1I Cu12 Cu13 O7HY 156.0(3) . .
O1I Cu12 O1G P7 -119.3(4) . .
O1I Cu12 O1H Cu11 67.3(12) . .
O1I Cu12 O1H P8 -121.3(10) . .
O1I Cu12 O7HY Cu6 -153.9(3) . 7_656
O1I Cu12 O7HY Cu13 -15.78(19) . .
O1I Cu13 O1HY Cu1 71.0(3) . .
O1I Cu13 O7HY Cu6 154.7(3) . 7_656
O1I Cu13 O7HY Cu12 15.57(19) . .
O1I P9 O2I Cu10 34.6(7) . .
O1I P9 O3I Cu1 43.6(5) . .
O1I P9 O3I Cu2 -107.0(3) . .
O1I P9 C1I C2I 178.9(9) . .
O2I Cu10 O3D Cu2 -22.7(3) . .
O2I Cu10 O3D P4 -176.6(4) . .
O2I Cu10 O2G P7 73.1(4) . .
O2I Cu10 O5HY Cu8 -112(4) . .
O2I P9 O1I Cu12 22.1(5) . .
O2I P9 O1I Cu13 -165.5(3) . .
O2I P9 O3I Cu1 167.1(4) . .
O2I P9 O3I Cu2 16.5(4) . .
O2I P9 C1I C2I 57.9(11) . .
O3I Cu1 O2A P1 165.5(8) . .
O3I Cu1 O1B P2 89.6(7) . .
O3I Cu1 O1HY Cu13 -70.9(3) . .
O3I Cu2 O2B Cu5 -158.4(2) . .
O3I Cu2 O2B P2 -4.2(4) . .
O3I Cu2 O3D Cu10 10.3(3) . .
O3I Cu2 O3D P4 168.9(2) . .
O3I Cu2 N2S C21S 9(11) . .
O3I P9 O1I Cu12 144.1(4) . .
O3I P9 O1I Cu13 -43.5(4) . .
O3I P9 O2I Cu10 -85.5(6) . .
O3I P9 C1I C2I -64.1(11) . .
C1I P9 O1I Cu12 -95.3(6) . .
C1I P9 O1I Cu13 77.1(6) . .
C1I P9 O2I Cu10 151.3(7) . .
C1I P9 O3I Cu1 -72.8(6) . .
C1I P9 O3I Cu2 136.7(5) . .
C1I C2I C3I C4I 179.0(14) . .
C1I C2I C3I C8I 4(2) . .
C1I C2I C7I C6I 172.3(14) . .
C1I C2I C7I C11I -6(2) . .
C2I C3I C4I C5I 9(2) . .
C2I C3I C4I C9I 179.1(14) . .
C3I C2I C7I C6I -5(2) . .
C3I C2I C7I C11I 176.1(14) . .
C3I C4I C5I C6I -6(2) . .
C4I C5I C6I C7I -2(2) . .
C4I C5I C6I C10I -175.6(14) . .
C5I C6I C7I C2I 8(2) . .
C5I C6I C7I C11I -173.2(14) . .
C7I C2I C3I C4I -3(3) . .
C7I C2I C3I C8I -178.0(14) . .
C8I C3I C4I C5I -175.7(14) . .
C8I C3I C4I C9I -6(2) . .
C9I C4I C5I C6I -177.2(14) . .
C10I C6I C7I C2I -178.4(13) . .
C10I C6I C7I C11I 0(2) . .
O1HY Cu1 O2A P1 -111.9(4) . .
O1HY Cu1 O1B P2 92(4) . .
O1HY Cu1 O3I Cu2 157.2(3) . .
O1HY Cu1 O3I P9 7.5(4) . .
O1HY Cu13 O1I Cu12 166.8(2) . .
O1HY Cu13 O1I P9 -7.6(4) . .
O1HY Cu13 O7HY Cu6 175.2(14) . 7_656
O1HY Cu13 O7HY Cu12 36.0(16) . .
O2HY Cu2 O2B Cu5 -73.2(3) . .
O2HY Cu2 O2B P2 81.0(3) . .
O2HY Cu2 O3D Cu10 -74.0(3) . .
O2HY Cu2 O3D P4 84.6(3) . .
O2HY Cu2 O3I Cu1 -73.7(3) . .
O2HY Cu2 O3I P9 81.6(3) . .
O2HY Cu2 N2S C21S -6(15) . .
O3HY Cu4 O3B Cu3 167.1(2) . .
O3HY Cu4 O3B P2 -8.4(4) . .
O3HY Cu5 O2B Cu2 158.0(2) . .
O3HY Cu5 O2B P2 10.2(4) . .
O3HY Cu5 O1C P3 -108.1(4) . .
O3HY Cu5 O2D P4 116(4) . .
O4HY Cu7 Cu8 Cl1 -70.9(2) . .
O4HY Cu7 Cu8 O1D -157.5(3) . .
O4HY Cu7 Cu8 O2F 53.6(3) . .
O4HY Cu7 Cu8 O5HY -171.6(3) . .
O4HY Cu7 O2C P3 162.5(5) . .
O4HY Cu7 O1D Cu8 14.9(2) . .
O4HY Cu7 O1D P4 -163.2(4) . .
O4HY Cu7 O1E Cu6 128.4(2) . .
O4HY Cu7 O1E P5 -59.9(3) . .
O4HY Cu8 Cl1 Cu11 103.13(14) . .
O4HY Cu8 O1D Cu7 -15.0(2) . .
O4HY Cu8 O1D P4 163.2(4) . .
O4HY Cu8 O2F P6 -59.5(4) . .
O4HY Cu8 O5HY Cu10 46.9(14) . .
O4HY Cu9 Cl2 Cu13 102.04(15) . 7_656
O4HY Cu9 O3E P5 -69.5(4) . .
O4HY Cu9 O1F Cu3 116.1(3) . 7_656
O4HY Cu9 O1F P6 -74.5(3) . .
O5HY Cu8 Cl1 Cu11 -86.23(17) . .
O5HY Cu8 O1D Cu7 169.3(2) . .
O5HY Cu8 O1D P4 -12.5(4) . .
O5HY Cu8 O2F P6 120.7(4) . .
O5HY Cu8 O4HY Cu7 40.9(14) . .
O5HY Cu8 O4HY Cu9 178(43) . .
O5HY Cu10 O3D Cu2 159.6(3) . .
O5HY Cu10 O3D P4 5.8(4) . .
O5HY Cu10 O2G P7 -109.8(4) . .
O5HY Cu10 O2I P9 128(3) . .
O6HY Cu3 Cu4 O3B -151.6(3) 7_656 .
O6HY Cu3 Cu4 O2H 52.4(3) 7_656 7_656
O6HY Cu3 Cu4 O3HY -169.1(3) 7_656 .
O6HY Cu3 O1A P1 164.1(7) 7_656 .
O6HY Cu3 O3B Cu4 19.0(2) 7_656 .
O6HY Cu3 O3B P2 -165.8(5) 7_656 .
O6HY Cu3 N1 C8 -142(3) 7_656 .
O6HY Cu4 O3B Cu3 -18.9(2) 7_656 .
O6HY Cu4 O3B P2 165.5(4) 7_656 .
O6HY Cu4 O3HY Cu5 30.5(14) 7_656 .
O6HY Cu11 Cl1 Cu8 -100.92(15) . .
O6HY Cu11 O3F P6 62.8(4) . .
O6HY Cu11 O3G P7 -127(4) . .
O6HY Cu11 O1H Cu12 -116.2(3) . .
O6HY Cu11 O1H P8 72.6(4) . .
O7HY Cu6 O3C P3 -88(6) 7_656 .
O7HY Cu6 O1E Cu7 -114.6(3) 7_656 .
O7HY Cu6 O1E P5 73.9(4) 7_656 .
O7HY Cu12 Cu13 Cl2 -72.2(2) . 7_656
O7HY Cu12 Cu13 O2E 50.0(3) . 7_656
O7HY Cu12 Cu13 O1I -156.0(3) . .
O7HY Cu12 Cu13 O1HY -173.4(3) . .
O7HY Cu12 O1G P7 160.6(5) . .
O7HY Cu12 O1H Cu11 128.5(3) . .
O7HY Cu12 O1H P8 -60.2(4) . .
O7HY Cu12 O1I Cu13 16.0(2) . .
O7HY Cu12 O1I P9 -170.0(4) . .
O7HY Cu13 O1I Cu12 -16.2(2) . .
O7HY Cu13 O1I P9 169.4(4) . .
O7HY Cu13 O1HY Cu1 50.8(17) . .
N2S Cu2 O2B Cu5 108.5(3) . .
N2S Cu2 O2B P2 -97.3(3) . .
N2S Cu2 O3D Cu10 103.6(3) . .
N2S Cu2 O3D P4 -97.8(3) . .
N2S Cu2 O3I Cu1 106.9(3) . .
N2S Cu2 O3I P9 -97.7(4) . .
N1 Cu3 Cu4 O3B 109.1(3) . .
N1 Cu3 Cu4 O2H -46.9(3) . 7_656
N1 Cu3 Cu4 O3HY 91.6(3) . .
N1 Cu3 Cu4 O6HY -99.3(3) . 7_656
N1 Cu3 O1A P1 157.5(5) . .
N1 Cu3 O3B Cu4 -60.6(3) . .
N1 Cu3 O3B P2 114.6(5) . .
#BEGIN Loops that were not found in dictionaries:
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
1 -0.060 -0.682 -0.133 11049.5 1710.1
2 0.250 0.250 1.000 17.8 0.0
3 0.250 0.750 0.500 17.8 0.0
4 0.750 0.250 0.500 17.8 0.0
5 0.750 0.750 1.000 17.8 0.0
#END Loops that were not found in dictionaries
