#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209188.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_7209188
loop_
_publ_author_name
'Zhang, Weisong'
'Gong, Jingjing'
'Kang, Zhenhui'
'Hu, Hailiang'
'Guo, Zhenyu'
'Li, Youyong'
'Liu, Yang'
'Zhang, Hengchao'
'Zhang, Lili'
'Yang, Yanan'
'Lee, Shuit-Tong'
_publ_section_title
;
 Molecule design and isomorphism synthesis towards artificial enzymes
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              662
_journal_paper_doi               10.1039/c2ce26820e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '[Cu4(C13H20N16S4)2(Si1Mo12O40)(H2O)2](H2O)'
_chemical_formula_sum            'C26 H46 Cu4 Mo12 N32 O43 S8 Si'
_chemical_formula_weight         3184.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.9170(10)
_cell_angle_beta                 91.0170(10)
_cell_angle_gamma                106.7020(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0057(7)
_cell_length_b                   13.3497(8)
_cell_length_c                   23.6446(13)
_cell_measurement_reflns_used    36853
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.2905
_cell_measurement_theta_min      2.345
_cell_volume                     3928.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.240
_exptl_absorpt_correction_T_max  0.6972
_exptl_absorpt_correction_T_min  0.4980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.293
_refine_diff_density_min         -4.358
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         13747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0321P)²+94.2283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                12994
_reflns_number_total             13747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26820e.txt
_cod_data_source_block           4
_cod_database_code               7209188
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 1.32237(16) 0.99339(16) 0.74369(8) 0.0130(4) Uani 1 1 d .
Mo1 Mo 1.27436(6) 0.81187(8) 0.85057(4) 0.0414(3) Uani 1 1 d .
Mo2 Mo 1.53473(6) 1.01469(5) 0.83978(3) 0.02171(17) Uani 1 1 d .
Mo3 Mo 1.45491(8) 0.79679(7) 0.73262(3) 0.0346(2) Uani 1 1 d .
Mo4 Mo 1.15547(7) 1.00179(6) 0.85760(4) 0.0332(2) Uani 1 1 d .
Mo5 Mo 1.41525(6) 1.20550(6) 0.84323(4) 0.02778(19) Uani 1 1 d .
Mo6 Mo 1.57248(6) 1.18420(7) 0.73560(3) 0.02842(19) Uani 1 1 d .
Mo7 Mo 1.48187(8) 0.96461(6) 0.62877(4) 0.0391(2) Uani 1 1 d .
Mo8 Mo 1.24863(6) 0.78168(6) 0.64445(3) 0.02167(16) Uani 1 1 d .
Mo9 Mo 1.07220(6) 0.80664(7) 0.76074(3) 0.0292(2) Uani 1 1 d .
Mo10 Mo 1.18977(7) 1.18912(7) 0.74214(3) 0.02901(19) Uani 1 1 d .
Mo11 Mo 1.34970(6) 1.17521(7) 0.63542(3) 0.0309(2) Uani 1 1 d .
Mo12 Mo 1.11534(7) 0.99292(6) 0.64538(4) 0.0307(2) Uani 1 1 d .
Cu1 Cu 0.88860(8) 0.54299(9) 0.76694(4) 0.0232(2) Uani 1 1 d .
Cu2 Cu 0.81518(8) 0.51625(8) 0.61886(4) 0.0180(2) Uani 1 1 d .
Cu3 Cu 0.50017(8) 0.86511(8) 1.02186(5) 0.0246(2) Uani 1 1 d .
Cu4 Cu 0.94415(14) 0.31751(12) 0.83370(6) 0.0520(4) Uani 1 1 d .
S1 S 0.92988(17) 0.72057(16) 0.89555(9) 0.0227(4) Uani 1 1 d .
S2 S 0.63478(18) 0.52053(16) 0.83770(9) 0.0239(4) Uani 1 1 d .
S3 S 0.49948(18) 0.68723(19) 0.90835(9) 0.0266(5) Uani 1 1 d .
S4 S 0.77849(17) 0.86166(17) 0.98561(9) 0.0231(4) Uani 1 1 d .
S5 S 1.04148(16) 0.41801(16) 0.55356(9) 0.0201(4) Uani 1 1 d .
S6 S 0.81580(18) 0.09085(18) 0.63285(9) 0.0252(5) Uani 1 1 d .
S7 S 0.64649(16) 0.26035(17) 0.57143(9) 0.0217(4) Uani 1 1 d .
S8 S 1.03720(17) 0.15763(16) 0.52747(8) 0.0207(4) Uani 1 1 d .
O1 O 1.2365(4) 0.9269(4) 0.7879(2) 0.0136(11) Uani 1 1 d .
O2 O 1.4249(4) 1.0711(4) 0.7791(2) 0.0125(10) Uani 1 1 d .
O3 O 1.3621(4) 0.9123(4) 0.7027(2) 0.0128(10) Uani 1 1 d .
O4 O 1.2647(4) 1.0625(4) 0.7056(2) 0.0122(10) Uani 1 1 d .
O5 O 1.2797(5) 0.7262(5) 0.9006(3) 0.0318(15) Uani 1 1 d .
O6 O 1.6289(4) 0.9931(4) 0.8831(2) 0.0185(12) Uani 1 1 d .
O7 O 1.5195(6) 0.7077(5) 0.7470(3) 0.0343(16) Uani 1 1 d .
O8 O 1.0855(5) 1.0389(5) 0.9099(3) 0.0301(15) Uani 1 1 d .
O9 O 1.4267(5) 1.3025(5) 0.8923(3) 0.0240(13) Uani 1 1 d .
O10 O 1.6857(5) 1.2722(5) 0.7164(2) 0.0241(13) Uani 1 1 d .
O11 O 1.5676(5) 0.9791(5) 0.5755(3) 0.0368(17) Uani 1 1 d .
O12 O 1.1867(5) 0.6823(4) 0.5985(2) 0.0219(12) Uani 1 1 d .
O13 O 0.9516(5) 0.7141(5) 0.7536(2) 0.0253(13) Uani 1 1 d .
O14 O 1.1363(5) 1.2869(5) 0.7594(3) 0.0306(15) Uani 1 1 d .
O15 O 1.3914(5) 1.2578(6) 0.5828(3) 0.0349(17) Uani 1 1 d .
O16 O 1.0059(5) 0.9594(5) 0.6023(3) 0.0278(14) Uani 1 1 d .
O17 O 1.4064(4) 0.9221(4) 0.8664(2) 0.0175(11) Uani 1 1 d .
O18 O 1.5293(4) 0.9097(4) 0.7817(2) 0.0154(11) Uani 1 1 d .
O19 O 1.3469(4) 0.7675(4) 0.7914(2) 0.0193(12) Uani 1 1 d .
O20 O 1.2019(4) 0.8975(5) 0.8940(2) 0.0208(12) Uani 1 1 d .
O21 O 1.5052(4) 1.1297(4) 0.8813(2) 0.0141(11) Uani 1 1 d .
O22 O 1.6316(4) 1.1167(4) 0.7937(2) 0.0149(11) Uani 1 1 d .
O23 O 1.5312(4) 0.8613(4) 0.6704(2) 0.0214(12) Uani 1 1 d .
O24 O 1.3435(4) 0.7153(4) 0.6814(2) 0.0165(11) Uani 1 1 d .
O25 O 1.1363(4) 0.7407(4) 0.8178(2) 0.0180(11) Uani 1 1 d .
O26 O 1.2922(4) 1.0997(4) 0.8702(2) 0.0165(11) Uani 1 1 d .
O27 O 1.5337(4) 1.2674(4) 0.7972(2) 0.0166(11) Uani 1 1 d .
O28 O 1.5627(4) 1.0688(4) 0.6844(2) 0.0165(11) Uani 1 1 d .
O29 O 1.3681(4) 0.8506(4) 0.5984(2) 0.0162(11) Uani 1 1 d .
O30 O 1.1562(4) 0.7568(4) 0.7060(2) 0.0156(11) Uani 1 1 d .
O31 O 1.0407(4) 0.8919(4) 0.8205(2) 0.0160(11) Uani 1 1 d .
O32 O 1.1352(4) 1.0921(4) 0.7989(2) 0.0174(11) Uani 1 1 d .
O33 O 1.3191(4) 1.2321(4) 0.7894(2) 0.0157(11) Uani 1 1 d .
O34 O 1.4673(4) 1.2163(4) 0.6880(2) 0.0147(11) Uani 1 1 d .
O35 O 1.4056(4) 1.0611(4) 0.6133(2) 0.0169(11) Uani 1 1 d .
O36 O 1.1830(4) 0.8875(4) 0.6250(2) 0.0167(11) Uani 1 1 d .
O37 O 1.0614(4) 0.9050(4) 0.7082(2) 0.0174(11) Uani 1 1 d .
O38 O 1.2740(4) 1.2514(4) 0.6792(2) 0.0159(11) Uani 1 1 d .
O39 O 1.2128(4) 1.0922(4) 0.6025(2) 0.0173(11) Uani 1 1 d .
O40 O 1.0853(4) 1.1071(4) 0.6885(2) 0.0172(11) Uani 1 1 d .
O1W O 1.0952(7) 0.2679(6) 0.8932(4) 0.052(2) Uani 1 1 d .
O2W O 0.7829(6) 0.2619(7) 0.8700(4) 0.054(2) Uani 1 1 d .
O3W O 0.2548(8) 0.5324(7) 0.8015(4) 0.066(3) Uani 1 1 d .
H3WA H 0.2850 0.5979 0.8012 0.080 Uiso 1 1 d R
H3WB H 0.2029 0.5171 0.7774 0.080 Uiso 1 1 d R
N1 N 0.9493(6) 0.5382(6) 0.8441(3) 0.0228(15) Uani 1 1 d .
N2 N 0.9967(7) 0.4642(6) 0.8596(3) 0.0338(19) Uani 1 1 d .
N3 N 1.0481(7) 0.4894(7) 0.9082(4) 0.036(2) Uani 1 1 d .
N4 N 1.0330(6) 0.5795(6) 0.9249(3) 0.0254(16) Uani 1 1 d .
N5 N 0.7390(5) 0.5170(5) 0.7389(3) 0.0174(14) Uani 1 1 d .
N6 N 0.7113(5) 0.4998(5) 0.6832(3) 0.0197(14) Uani 1 1 d .
N7 N 0.6075(5) 0.4773(5) 0.6752(3) 0.0212(15) Uani 1 1 d .
N8 N 0.5675(5) 0.4812(5) 0.7267(3) 0.0188(14) Uani 1 1 d .
N9 N 0.4191(5) 0.7149(6) 1.0123(3) 0.0204(14) Uani 1 1 d .
N10 N 0.3416(6) 0.6621(5) 1.0458(3) 0.0225(15) Uani 1 1 d .
N11 N 0.2933(6) 0.5714(6) 1.0211(3) 0.0278(16) Uani 1 1 d .
N12 N 0.3416(6) 0.5665(6) 0.9711(3) 0.0243(16) Uani 1 1 d .
N13 N 0.6310(5) 0.9719(5) 1.0028(3) 0.0155(13) Uani 1 1 d .
N14 N 0.6302(5) 1.0726(5) 0.9984(3) 0.0184(14) Uani 1 1 d .
N15 N 0.7246(5) 1.1307(5) 0.9844(3) 0.0198(14) Uani 1 1 d .
N16 N 0.7858(5) 1.0670(5) 0.9790(3) 0.0184(14) Uani 1 1 d .
N17 N 0.9445(5) 0.4806(5) 0.6478(3) 0.0176(14) Uani 1 1 d .
N18 N 0.9766(5) 0.5045(5) 0.7032(3) 0.0199(14) Uani 1 1 d .
N19 N 1.0738(5) 0.5001(5) 0.7118(3) 0.0207(15) Uani 1 1 d .
N20 N 1.1055(5) 0.4707(5) 0.6620(3) 0.0185(14) Uani 1 1 d .
N21 N 0.8964(7) 0.2140(7) 0.7275(3) 0.0359(19) Uani 1 1 d .
N22 N 0.9100(7) 0.1973(7) 0.7823(4) 0.040(2) Uani 1 1 d .
N23 N 0.8780(6) 0.0970(6) 0.7928(3) 0.0268(16) Uani 1 1 d .
N24 N 0.8440(7) 0.0484(7) 0.7426(3) 0.038(2) Uani 1 1 d .
N25 N 0.7154(5) 0.4690(5) 0.5501(3) 0.0195(14) Uani 1 1 d .
N26 N 0.6943(6) 0.5360(6) 0.5128(3) 0.0233(15) Uani 1 1 d .
N27 N 0.6211(6) 0.4839(6) 0.4756(3) 0.0262(16) Uani 1 1 d .
N28 N 0.5946(5) 0.3832(6) 0.4894(3) 0.0212(15) Uani 1 1 d .
N29 N 1.0691(5) 0.3005(5) 0.4434(3) 0.0187(14) Uani 1 1 d .
N30 N 1.1407(5) 0.3287(5) 0.4022(3) 0.0195(14) Uani 1 1 d .
N31 N 1.2123(5) 0.2772(5) 0.4031(3) 0.0219(15) Uani 1 1 d .
N32 N 1.1862(5) 0.2140(5) 0.4471(3) 0.0187(14) Uani 1 1 d .
C1 C 0.7128(7) 0.6975(6) 0.9066(3) 0.0197(17) Uani 1 1 d .
C2 C 0.8034(7) 0.6594(6) 0.9309(3) 0.0207(17) Uani 1 1 d .
H2A H 0.7853 0.5839 0.9256 0.025 Uiso 1 1 calc R
H2B H 0.8123 0.6767 0.9712 0.025 Uiso 1 1 calc R
C3 C 0.6905(7) 0.6637(6) 0.8432(3) 0.0213(17) Uani 1 1 d .
H3A H 0.7566 0.6851 0.8226 0.026 Uiso 1 1 calc R
H3B H 0.6399 0.6965 0.8269 0.026 Uiso 1 1 calc R
C4 C 0.6126(6) 0.6504(7) 0.9404(3) 0.0220(17) Uani 1 1 d .
H4A H 0.6244 0.6764 0.9795 0.026 Uiso 1 1 calc R
H4B H 0.5968 0.5748 0.9398 0.026 Uiso 1 1 calc R
C5 C 0.7435(7) 0.8193(6) 0.9107(3) 0.0212(17) Uani 1 1 d .
H5A H 0.6836 0.8430 0.8977 0.025 Uiso 1 1 calc R
H5B H 0.8042 0.8488 0.8871 0.025 Uiso 1 1 calc R
C6 C 0.9720(6) 0.6094(7) 0.8863(3) 0.0203(17) Uani 1 1 d .
C7 C 1.0792(8) 0.6323(8) 0.9787(4) 0.033(2) Uani 1 1 d .
H7A H 1.1120 0.5881 0.9992 0.049 Uiso 1 1 calc R
H7B H 1.0235 0.6467 1.0008 0.049 Uiso 1 1 calc R
H7C H 1.1324 0.6969 0.9715 0.049 Uiso 1 1 calc R
C8 C 0.6479(6) 0.5054(6) 0.7651(3) 0.0165(16) Uani 1 1 d .
C9 C 0.4519(6) 0.4605(7) 0.7334(4) 0.0258(19) Uani 1 1 d .
H9A H 0.4164 0.3884 0.7235 0.039 Uiso 1 1 calc R
H9B H 0.4254 0.5043 0.7090 0.039 Uiso 1 1 calc R
H9C H 0.4379 0.4755 0.7720 0.039 Uiso 1 1 calc R
C10 C 0.4180(7) 0.6558(7) 0.9656(4) 0.0224(18) Uani 1 1 d .
C11 C 0.3037(8) 0.4767(8) 0.9304(4) 0.036(2) Uani 1 1 d .
H11A H 0.2911 0.5013 0.8940 0.054 Uiso 1 1 calc R
H11B H 0.2381 0.4302 0.9432 0.054 Uiso 1 1 calc R
H11C H 0.3572 0.4401 0.9275 0.054 Uiso 1 1 calc R
C12 C 0.7290(6) 0.9691(6) 0.9894(3) 0.0180(16) Uani 1 1 d .
C13 C 0.8979(7) 1.1067(8) 0.9631(5) 0.039(2) Uani 1 1 d .
H13A H 0.9062 1.1665 0.9403 0.058 Uiso 1 1 calc R
H13B H 0.9182 1.0531 0.9420 0.058 Uiso 1 1 calc R
H13C H 0.9429 1.1268 0.9967 0.058 Uiso 1 1 calc R
C14 C 0.8556(6) 0.2342(6) 0.5480(3) 0.0182(16) Uani 1 1 d .
C15 C 0.9032(6) 0.3494(6) 0.5326(3) 0.0182(16) Uani 1 1 d .
H15A H 0.8580 0.3888 0.5488 0.022 Uiso 1 1 calc R
H15B H 0.8968 0.3523 0.4918 0.022 Uiso 1 1 calc R
C16 C 0.8725(7) 0.2245(7) 0.6116(3) 0.0223(18) Uani 1 1 d .
H16A H 0.8390 0.2701 0.6323 0.027 Uiso 1 1 calc R
H16B H 0.9487 0.2471 0.6210 0.027 Uiso 1 1 calc R
C17 C 0.7349(6) 0.2025(6) 0.5305(3) 0.0192(17) Uani 1 1 d .
H17A H 0.7073 0.1271 0.5322 0.023 Uiso 1 1 calc R
H17B H 0.7292 0.2198 0.4913 0.023 Uiso 1 1 calc R
C18 C 0.9008(6) 0.1594(6) 0.5120(3) 0.0184(16) Uani 1 1 d .
H18A H 0.8965 0.1767 0.4726 0.022 Uiso 1 1 calc R
H18B H 0.8540 0.0889 0.5156 0.022 Uiso 1 1 calc R
C19 C 1.0267(6) 0.4580(6) 0.6230(3) 0.0154(15) Uani 1 1 d .
C20 C 1.2130(7) 0.4594(7) 0.6555(4) 0.0236(18) Uani 1 1 d .
H20A H 1.2096 0.4014 0.6297 0.035 Uiso 1 1 calc R
H20B H 1.2409 0.4471 0.6916 0.035 Uiso 1 1 calc R
H20C H 1.2591 0.5223 0.6409 0.035 Uiso 1 1 calc R
C21 C 0.8540(7) 0.1184(9) 0.7043(4) 0.034(2) Uani 1 1 d .
C22 C 0.8059(9) -0.0607(9) 0.7357(5) 0.045(3) Uani 1 1 d .
H22A H 0.7288 -0.0820 0.7353 0.068 Uiso 1 1 calc R
H22B H 0.8326 -0.0922 0.7664 0.068 Uiso 1 1 calc R
H22C H 0.8303 -0.0826 0.7005 0.068 Uiso 1 1 calc R
C23 C 0.6535(6) 0.3739(7) 0.5351(3) 0.0204(17) Uani 1 1 d .
C24 C 0.5098(7) 0.3055(7) 0.4573(4) 0.028(2) Uani 1 1 d .
H24A H 0.4453 0.3268 0.4573 0.042 Uiso 1 1 calc R
H24B H 0.4968 0.2390 0.4744 0.042 Uiso 1 1 calc R
H24C H 0.5316 0.2998 0.4190 0.042 Uiso 1 1 calc R
C25 C 1.0988(6) 0.2278(6) 0.4707(3) 0.0182(16) Uani 1 1 d .
C26 C 1.2454(7) 0.1405(7) 0.4604(4) 0.029(2) Uani 1 1 d .
H26A H 1.2867 0.1636 0.4949 0.044 Uiso 1 1 calc R
H26B H 1.2926 0.1368 0.4302 0.044 Uiso 1 1 calc R
H26C H 1.1959 0.0726 0.4650 0.044 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O3 Si1 O4 109.6(3) . .
O3 Si1 O1 109.0(3) . .
O4 Si1 O1 109.4(3) . .
O3 Si1 O2 109.9(3) . .
O4 Si1 O2 109.5(3) . .
O1 Si1 O2 109.4(3) . .
O5 Mo1 O19 101.7(3) . .
O5 Mo1 O25 98.6(3) . .
O19 Mo1 O25 93.0(2) . .
O5 Mo1 O17 101.8(3) . .
O19 Mo1 O17 86.3(2) . .
O25 Mo1 O17 159.4(2) . .
O5 Mo1 O20 98.3(3) . .
O19 Mo1 O20 159.8(2) . .
O25 Mo1 O20 86.6(2) . .
O17 Mo1 O20 87.1(2) . .
O5 Mo1 O1 169.7(2) . .
O19 Mo1 O1 86.6(2) . .
O25 Mo1 O1 74.7(2) . .
O17 Mo1 O1 84.7(2) . .
O20 Mo1 O1 73.8(2) . .
O6 Mo2 O17 102.4(3) . .
O6 Mo2 O18 99.6(2) . .
O17 Mo2 O18 86.5(2) . .
O6 Mo2 O21 99.6(2) . .
O17 Mo2 O21 90.0(2) . .
O18 Mo2 O21 160.8(2) . .
O6 Mo2 O22 97.0(3) . .
O17 Mo2 O22 160.6(2) . .
O18 Mo2 O22 88.8(2) . .
O21 Mo2 O22 88.3(2) . .
O6 Mo2 O2 170.6(2) . .
O17 Mo2 O2 86.0(2) . .
O18 Mo2 O2 85.0(2) . .
O21 Mo2 O2 76.0(2) . .
O22 Mo2 O2 74.8(2) . .
O7 Mo3 O23 101.2(3) . .
O7 Mo3 O18 101.1(3) . .
O23 Mo3 O18 91.2(2) . .
O7 Mo3 O24 100.3(3) . .
O23 Mo3 O24 89.4(2) . .
O18 Mo3 O24 158.1(2) . .
O7 Mo3 O19 100.1(3) . .
O23 Mo3 O19 158.7(2) . .
O18 Mo3 O19 84.9(2) . .
O24 Mo3 O19 86.7(2) . .
O7 Mo3 O3 173.8(2) . .
O23 Mo3 O3 75.3(2) . .
O18 Mo3 O3 84.3(2) . .
O24 Mo3 O3 74.7(2) . .
O19 Mo3 O3 83.4(2) . .
O8 Mo4 O26 101.0(3) . .
O8 Mo4 O20 100.5(3) . .
O26 Mo4 O20 90.9(2) . .
O8 Mo4 O32 100.0(3) . .
O26 Mo4 O32 85.8(2) . .
O20 Mo4 O32 159.5(2) . .
O8 Mo4 O31 99.3(3) . .
O26 Mo4 O31 159.4(2) . .
O20 Mo4 O31 88.8(2) . .
O32 Mo4 O31 87.3(2) . .
O8 Mo4 O1 171.9(2) . .
O26 Mo4 O1 85.8(2) . .
O20 Mo4 O1 74.7(2) . .
O32 Mo4 O1 84.9(2) . .
O31 Mo4 O1 74.3(2) . .
O9 Mo5 O33 102.5(3) . .
O9 Mo5 O27 100.6(3) . .
O33 Mo5 O27 90.8(2) . .
O9 Mo5 O26 100.8(3) . .
O33 Mo5 O26 86.0(2) . .
O27 Mo5 O26 158.5(2) . .
O9 Mo5 O21 98.8(3) . .
O33 Mo5 O21 158.5(2) . .
O27 Mo5 O21 88.6(2) . .
O26 Mo5 O21 86.8(2) . .
O9 Mo5 O2 171.6(2) . .
O33 Mo5 O2 84.9(2) . .
O27 Mo5 O2 75.1(2) . .
O26 Mo5 O2 83.5(2) . .
O21 Mo5 O2 74.13(19) . .
O10 Mo6 O28 102.6(3) . .
O10 Mo6 O34 101.7(3) . .
O28 Mo6 O34 86.6(2) . .
O10 Mo6 O22 99.3(3) . .
O28 Mo6 O22 90.2(2) . .
O34 Mo6 O22 158.9(2) . .
O10 Mo6 O27 98.4(3) . .
O28 Mo6 O27 159.0(2) . .
O34 Mo6 O27 88.9(2) . .
O22 Mo6 O27 86.7(2) . .
O10 Mo6 O2 169.8(2) . .
O28 Mo6 O2 85.2(2) . .
O34 Mo6 O2 85.1(2) . .
O22 Mo6 O2 73.8(2) . .
O27 Mo6 O2 73.9(2) . .
O11 Mo7 O35 103.1(3) . .
O11 Mo7 O29 99.9(3) . .
O35 Mo7 O29 92.0(2) . .
O11 Mo7 O28 102.0(3) . .
O35 Mo7 O28 85.8(2) . .
O29 Mo7 O28 158.0(2) . .
O11 Mo7 O23 98.0(3) . .
O35 Mo7 O23 158.8(2) . .
O29 Mo7 O23 87.1(2) . .
O28 Mo7 O23 87.1(2) . .
O11 Mo7 O3 169.6(3) . .
O35 Mo7 O3 85.8(2) . .
O29 Mo7 O3 74.0(2) . .
O28 Mo7 O3 84.0(2) . .
O23 Mo7 O3 73.6(2) . .
O12 Mo8 O30 102.0(3) . .
O12 Mo8 O36 102.1(3) . .
O30 Mo8 O36 86.3(2) . .
O12 Mo8 O24 98.1(3) . .
O30 Mo8 O24 91.0(2) . .
O36 Mo8 O24 159.7(2) . .
O12 Mo8 O29 98.5(3) . .
O30 Mo8 O29 159.4(2) . .
O36 Mo8 O29 87.9(2) . .
O24 Mo8 O29 87.5(2) . .
O12 Mo8 O3 169.7(2) . .
O30 Mo8 O3 85.9(2) . .
O36 Mo8 O3 84.9(2) . .
O24 Mo8 O3 74.8(2) . .
O29 Mo8 O3 74.0(2) . .
O13 Mo9 O37 103.3(3) . .
O13 Mo9 O31 99.5(3) . .
O37 Mo9 O31 90.3(2) . .
O13 Mo9 O30 101.9(3) . .
O37 Mo9 O30 87.0(2) . .
O31 Mo9 O30 158.5(2) . .
O13 Mo9 O25 98.0(3) . .
O37 Mo9 O25 158.6(2) . .
O31 Mo9 O25 87.5(2) . .
O30 Mo9 O25 87.4(2) . .
O13 Mo9 O1 169.6(2) . .
O37 Mo9 O1 85.3(2) . .
O31 Mo9 O1 74.4(2) . .
O30 Mo9 O1 84.1(2) . .
O25 Mo9 O1 73.7(2) . .
O14 Mo10 O32 101.9(3) . .
O14 Mo10 O40 101.6(3) . .
O32 Mo10 O40 90.6(2) . .
O14 Mo10 O38 98.8(3) . .
O32 Mo10 O38 159.1(2) . .
O40 Mo10 O38 88.0(2) . .
O14 Mo10 O33 99.5(3) . .
O32 Mo10 O33 85.3(2) . .
O40 Mo10 O33 159.0(2) . .
O38 Mo10 O33 88.5(2) . .
O14 Mo10 O4 172.0(2) . .
O32 Mo10 O4 85.3(2) . .
O40 Mo10 O4 74.8(2) . .
O38 Mo10 O4 74.1(2) . .
O33 Mo10 O4 84.3(2) . .
O15 Mo11 O34 102.4(3) . .
O15 Mo11 O38 100.3(3) . .
O34 Mo11 O38 90.3(2) . .
O15 Mo11 O35 101.6(3) . .
O34 Mo11 O35 86.0(2) . .
O38 Mo11 O35 158.1(2) . .
O15 Mo11 O39 99.4(3) . .
O34 Mo11 O39 158.1(2) . .
O38 Mo11 O39 88.3(2) . .
O35 Mo11 O39 87.2(2) . .
O15 Mo11 O4 171.1(2) . .
O34 Mo11 O4 84.9(2) . .
O38 Mo11 O4 74.2(2) . .
O35 Mo11 O4 83.9(2) . .
O39 Mo11 O4 73.7(2) . .
O16 Mo12 O39 101.5(3) . .
O16 Mo12 O36 101.6(3) . .
O39 Mo12 O36 91.3(2) . .
O16 Mo12 O37 99.8(3) . .
O39 Mo12 O37 158.7(2) . .
O36 Mo12 O37 84.6(2) . .
O16 Mo12 O40 99.0(3) . .
O39 Mo12 O40 89.0(2) . .
O36 Mo12 O40 159.0(2) . .
O37 Mo12 O40 87.5(2) . .
O16 Mo12 O4 172.2(2) . .
O39 Mo12 O4 75.0(2) . .
O36 Mo12 O4 85.6(2) . .
O37 Mo12 O4 83.9(2) . .
O40 Mo12 O4 74.2(2) . .
N5 Cu1 N1 131.3(3) . .
N5 Cu1 N18 108.6(3) . .
N1 Cu1 N18 114.1(3) . .
N5 Cu1 O13 100.1(2) . .
N1 Cu1 O13 99.6(3) . .
N18 Cu1 O13 93.2(3) . .
N17 Cu2 N25 134.2(3) . .
N17 Cu2 N6 107.4(3) . .
N25 Cu2 N6 102.5(3) . .
N17 Cu2 N30 108.9(3) . 2_766
N25 Cu2 N30 93.5(3) . 2_766
N6 Cu2 N30 107.9(3) . 2_766
N13 Cu3 N9 144.8(3) . .
N13 Cu3 N14 106.1(3) . 2_677
N9 Cu3 N14 97.3(3) . 2_677
N13 Cu3 O21 106.0(2) . 2_777
N9 Cu3 O21 95.1(2) . 2_777
N14 Cu3 O21 100.1(2) 2_677 2_777
N22 Cu4 N2 158.7(4) . .
N22 Cu4 O2W 90.0(4) . .
N2 Cu4 O2W 104.2(3) . .
N22 Cu4 O1W 96.7(3) . .
N2 Cu4 O1W 92.1(3) . .
O2W Cu4 O1W 113.4(3) . .
C6 S1 C2 97.6(4) . .
C8 S2 C3 97.2(4) . .
C10 S3 C4 95.2(4) . .
C12 S4 C5 99.5(4) . .
C19 S5 C15 101.3(4) . .
C21 S6 C16 94.9(5) . .
C23 S7 C17 102.1(4) . .
C25 S8 C18 98.4(4) . .
Si1 O1 Mo1 124.0(3) . .
Si1 O1 Mo4 124.3(3) . .
Mo1 O1 Mo4 91.79(18) . .
Si1 O1 Mo9 124.2(3) . .
Mo1 O1 Mo9 91.53(18) . .
Mo4 O1 Mo9 91.28(18) . .
Si1 O2 Mo2 124.1(3) . .
Si1 O2 Mo5 124.7(3) . .
Mo2 O2 Mo5 92.10(18) . .
Si1 O2 Mo6 123.3(3) . .
Mo2 O2 Mo6 92.07(18) . .
Mo5 O2 Mo6 90.99(17) . .
Si1 O3 Mo8 124.5(3) . .
Si1 O3 Mo3 125.4(3) . .
Mo8 O3 Mo3 91.02(18) . .
Si1 O3 Mo7 123.8(3) . .
Mo8 O3 Mo7 91.18(18) . .
Mo3 O3 Mo7 90.78(18) . .
Si1 O4 Mo10 124.6(3) . .
Si1 O4 Mo12 124.7(3) . .
Mo10 O4 Mo12 91.15(18) . .
Si1 O4 Mo11 124.7(3) . .
Mo10 O4 Mo11 90.82(18) . .
Mo12 O4 Mo11 90.56(17) . .
Mo9 O13 Cu1 136.4(4) . .
Mo2 O17 Mo1 149.2(3) . .
Mo3 O18 Mo2 152.5(3) . .
Mo1 O19 Mo3 151.2(3) . .
Mo4 O20 Mo1 119.6(3) . .
Mo2 O21 Mo5 117.7(3) . .
Mo2 O21 Cu3 121.6(3) . 2_777
Mo5 O21 Cu3 114.8(2) . 2_777
Mo6 O22 Mo2 119.3(3) . .
Mo3 O23 Mo7 120.3(3) . .
Mo3 O24 Mo8 119.4(3) . .
Mo1 O25 Mo9 120.1(3) . .
Mo4 O26 Mo5 150.9(3) . .
Mo5 O27 Mo6 120.0(3) . .
Mo6 O28 Mo7 150.4(3) . .
Mo7 O29 Mo8 120.9(3) . .
Mo8 O30 Mo9 149.9(3) . .
Mo9 O31 Mo4 120.0(3) . .
Mo10 O32 Mo4 151.2(3) . .
Mo5 O33 Mo10 152.0(3) . .
Mo11 O34 Mo6 151.2(3) . .
Mo7 O35 Mo11 151.9(3) . .
Mo8 O36 Mo12 151.4(3) . .
Mo9 O37 Mo12 151.9(3) . .
Mo11 O38 Mo10 120.8(3) . .
Mo12 O39 Mo11 120.7(3) . .
Mo10 O40 Mo12 119.8(3) . .
C6 N1 N2 105.1(7) . .
C6 N1 Cu1 130.4(6) . .
N2 N1 Cu1 123.4(6) . .
N3 N2 N1 111.4(7) . .
N3 N2 Cu4 120.0(7) . .
N1 N2 Cu4 123.2(6) . .
N2 N3 N4 105.6(7) . .
N3 N4 C6 110.0(7) . .
N3 N4 C7 121.2(8) . .
C6 N4 C7 128.8(8) . .
C8 N5 N6 105.4(6) . .
C8 N5 Cu1 132.4(6) . .
N6 N5 Cu1 122.1(5) . .
N7 N6 N5 111.1(6) . .
N7 N6 Cu2 123.2(5) . .
N5 N6 Cu2 125.6(5) . .
N6 N7 N8 105.8(6) . .
C8 N8 N7 109.1(6) . .
C8 N8 C9 130.5(7) . .
N7 N8 C9 120.4(7) . .
C10 N9 N10 108.2(7) . .
C10 N9 Cu3 124.6(6) . .
N10 N9 Cu3 126.0(5) . .
N11 N10 N9 108.8(7) . .
N10 N11 N12 107.3(7) . .
C10 N12 N11 108.5(7) . .
C10 N12 C11 129.1(8) . .
N11 N12 C11 122.2(8) . .
C12 N13 N14 106.4(6) . .
C12 N13 Cu3 133.5(6) . .
N14 N13 Cu3 120.0(5) . .
N15 N14 N13 110.2(6) . .
N15 N14 Cu3 114.8(5) . 2_677
N13 N14 Cu3 129.9(5) . 2_677
N14 N15 N16 106.3(6) . .
N15 N16 C12 110.0(7) . .
N15 N16 C13 120.8(7) . .
C12 N16 C13 129.2(7) . .
C19 N17 N18 105.3(6) . .
C19 N17 Cu2 133.8(5) . .
N18 N17 Cu2 119.0(5) . .
N19 N18 N17 111.1(6) . .
N19 N18 Cu1 122.0(5) . .
N17 N18 Cu1 126.8(5) . .
N18 N19 N20 106.1(6) . .
C19 N20 N19 109.6(6) . .
C19 N20 C20 129.0(7) . .
N19 N20 C20 121.3(7) . .
C21 N21 N22 103.9(8) . .
N23 N22 N21 111.9(8) . .
N23 N22 Cu4 129.9(7) . .
N21 N22 Cu4 117.0(7) . .
N22 N23 N24 105.0(7) . .
C21 N24 N23 109.0(9) . .
C21 N24 C22 128.4(10) . .
N23 N24 C22 122.6(9) . .
C23 N25 N26 107.4(7) . .
C23 N25 Cu2 129.1(6) . .
N26 N25 Cu2 123.4(5) . .
N27 N26 N25 109.4(7) . .
N26 N27 N28 106.9(7) . .
N27 N28 C23 109.1(7) . .
N27 N28 C24 119.9(7) . .
C23 N28 C24 130.9(8) . .
C25 N29 N30 105.0(6) . .
N31 N30 N29 112.2(7) . .
N31 N30 Cu2 119.8(5) . 2_766
N29 N30 Cu2 117.3(5) . 2_766
N30 N31 N32 104.8(6) . .
C25 N32 N31 109.1(6) . .
C25 N32 C26 129.4(7) . .
N31 N32 C26 121.4(7) . .
C2 C1 C4 107.8(6) . .
C2 C1 C3 110.9(7) . .
C4 C1 C3 110.0(7) . .
C2 C1 C5 110.5(7) . .
C4 C1 C5 110.5(7) . .
C3 C1 C5 107.1(6) . .
C1 C2 S1 110.5(6) . .
C1 C3 S2 108.3(5) . .
C1 C4 S3 108.5(6) . .
C1 C5 S4 107.8(6) . .
N1 C6 N4 107.9(7) . .
N1 C6 S1 129.0(6) . .
N4 C6 S1 123.0(6) . .
N5 C8 N8 108.7(7) . .
N5 C8 S2 125.7(6) . .
N8 C8 S2 125.6(6) . .
N12 C10 N9 107.2(7) . .
N12 C10 S3 125.5(7) . .
N9 C10 S3 127.3(7) . .
N13 C12 N16 107.1(7) . .
N13 C12 S4 128.3(6) . .
N16 C12 S4 124.6(6) . .
C16 C14 C18 112.6(7) . .
C16 C14 C15 109.3(6) . .
C18 C14 C15 112.3(6) . .
C16 C14 C17 111.7(6) . .
C18 C14 C17 103.9(6) . .
C15 C14 C17 106.8(6) . .
C14 C15 S5 119.3(6) . .
C14 C16 S6 111.5(6) . .
C14 C17 S7 118.0(5) . .
C14 C18 S8 117.8(6) . .
N17 C19 N20 107.9(7) . .
N17 C19 S5 130.9(6) . .
N20 C19 S5 121.2(6) . .
N24 C21 N21 110.2(9) . .
N24 C21 S6 125.0(9) . .
N21 C21 S6 124.8(8) . .
N25 C23 N28 107.2(7) . .
N25 C23 S7 125.3(6) . .
N28 C23 S7 127.3(7) . .
N29 C25 N32 108.8(7) . .
N29 C25 S8 127.9(6) . .
N32 C25 S8 123.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O3 1.627(5) .
Si1 O4 1.629(5) .
Si1 O1 1.631(5) .
Si1 O2 1.631(5) .
Mo1 O5 1.687(6) .
Mo1 O19 1.874(6) .
Mo1 O25 1.910(6) .
Mo1 O17 1.934(6) .
Mo1 O20 1.956(6) .
Mo1 O1 2.315(5) .
Mo2 O6 1.677(5) .
Mo2 O17 1.901(5) .
Mo2 O18 1.915(5) .
Mo2 O21 1.929(5) .
Mo2 O22 1.947(5) .
Mo2 O2 2.300(5) .
Mo3 O7 1.682(6) .
Mo3 O23 1.880(6) .
Mo3 O18 1.887(5) .
Mo3 O24 1.922(5) .
Mo3 O19 1.961(6) .
Mo3 O3 2.335(5) .
Mo4 O8 1.691(6) .
Mo4 O26 1.892(5) .
Mo4 O20 1.895(6) .
Mo4 O32 1.932(6) .
Mo4 O31 1.939(5) .
Mo4 O1 2.321(5) .
Mo5 O9 1.682(5) .
Mo5 O33 1.882(5) .
Mo5 O27 1.905(5) .
Mo5 O26 1.939(5) .
Mo5 O21 1.976(5) .
Mo5 O2 2.343(5) .
Mo6 O10 1.679(6) .
Mo6 O28 1.900(5) .
Mo6 O34 1.906(5) .
Mo6 O22 1.932(5) .
Mo6 O27 1.961(5) .
Mo6 O2 2.351(5) .
Mo7 O11 1.676(6) .
Mo7 O35 1.878(6) .
Mo7 O29 1.901(5) .
Mo7 O28 1.939(5) .
Mo7 O23 1.964(6) .
Mo7 O3 2.349(5) .
Mo8 O12 1.688(5) .
Mo8 O30 1.882(5) .
Mo8 O36 1.913(5) .
Mo8 O24 1.927(5) .
Mo8 O29 1.937(5) .
Mo8 O3 2.324(5) .
Mo9 O13 1.696(6) .
Mo9 O37 1.869(6) .
Mo9 O31 1.907(5) .
Mo9 O30 1.928(5) .
Mo9 O25 1.937(6) .
Mo9 O1 2.338(5) .
Mo10 O14 1.688(6) .
Mo10 O32 1.898(6) .
Mo10 O40 1.908(5) .
Mo10 O38 1.930(5) .
Mo10 O33 1.934(5) .
Mo10 O4 2.331(5) .
Mo11 O15 1.681(6) .
Mo11 O34 1.895(5) .
Mo11 O38 1.902(5) .
Mo11 O35 1.929(6) .
Mo11 O39 1.940(5) .
Mo11 O4 2.349(5) .
Mo12 O16 1.678(6) .
Mo12 O39 1.887(6) .
Mo12 O36 1.915(5) .
Mo12 O37 1.939(5) .
Mo12 O40 1.942(6) .
Mo12 O4 2.333(5) .
Cu1 N5 1.973(7) .
Cu1 N1 1.986(7) .
Cu1 N18 2.049(7) .
Cu1 O13 2.230(6) .
Cu2 N17 1.991(7) .
Cu2 N25 2.028(7) .
Cu2 N6 2.028(7) .
Cu2 N30 2.064(7) 2_766
Cu3 N13 1.951(7) .
Cu3 N9 1.982(7) .
Cu3 N14 2.145(7) 2_677
Cu3 O21 2.291(5) 2_777
Cu4 N22 1.921(9) .
Cu4 N2 1.953(8) .
Cu4 O2W 2.212(7) .
Cu4 O1W 2.644(9) .
S1 C6 1.732(9) .
S1 C2 1.842(8) .
S2 C8 1.739(8) .
S2 C3 1.838(8) .
S3 C10 1.722(9) .
S3 C4 1.840(8) .
S4 C12 1.733(8) .
S4 C5 1.850(8) .
S5 C19 1.740(8) .
S5 C15 1.820(8) .
S6 C21 1.748(10) .
S6 C16 1.816(9) .
S7 C23 1.748(9) .
S7 C17 1.831(8) .
S8 C25 1.734(8) .
S8 C18 1.812(8) .
O21 Cu3 2.291(5) 2_777
N1 C6 1.323(11) .
N1 N2 1.361(11) .
N2 N3 1.304(11) .
N3 N4 1.322(11) .
N4 C6 1.343(11) .
N4 C7 1.465(11) .
N5 C8 1.319(10) .
N5 N6 1.354(9) .
N6 N7 1.305(9) .
N7 N8 1.336(10) .
N8 C8 1.333(10) .
N8 C9 1.462(10) .
N9 C10 1.332(11) .
N9 N10 1.341(10) .
N10 N11 1.305(10) .
N11 N12 1.356(10) .
N12 C10 1.327(11) .
N12 C11 1.474(12) .
N13 C12 1.329(10) .
N13 N14 1.354(9) .
N14 N15 1.305(9) .
N14 Cu3 2.145(7) 2_677
N15 N16 1.326(10) .
N16 C12 1.338(11) .
N16 C13 1.461(11) .
N17 C19 1.332(10) .
N17 N18 1.367(9) .
N18 N19 1.295(9) .
N19 N20 1.338(10) .
N20 C19 1.337(10) .
N20 C20 1.458(10) .
N21 C21 1.332(14) .
N21 N22 1.341(12) .
N22 N23 1.316(12) .
N23 N24 1.338(11) .
N24 C21 1.305(13) .
N24 C22 1.400(15) .
N25 C23 1.325(11) .
N25 N26 1.356(10) .
N26 N27 1.308(10) .
N27 N28 1.341(10) .
N28 C23 1.343(11) .
N28 C24 1.458(10) .
N29 C25 1.326(11) .
N29 N30 1.344(9) .
N30 N31 1.307(10) .
N30 Cu2 2.064(7) 2_766
N31 N32 1.347(10) .
N32 C25 1.333(10) .
N32 C26 1.449(10) .
C1 C2 1.522(11) .
C1 C4 1.527(12) .
C1 C3 1.551(11) .
C1 C5 1.558(11) .
C14 C16 1.531(11) .
C14 C18 1.538(11) .
C14 C15 1.543(11) .
C14 C17 1.549(11) .
