#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509566
loop_
_publ_author_name
'Meng, Jing-Xin'
'Lu, Ying'
'Li, Yang-Guang'
'Fu, Hai'
'Wang, En-Bo'
_publ_section_title
;
 Base-Directed Self-Assembly of Octamolybdate-Based Frameworks Decorated
 by Flexible N-Containing Ligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4116
_journal_paper_doi               10.1021/cg900352e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C28 H28 Cu2 Mo4 N8 O13'
_chemical_formula_weight         1195.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.44(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.669(3)
_cell_length_b                   22.816(5)
_cell_length_c                   14.893(6)
_cell_measurement_reflns_used    27520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.15
_cell_volume                     3550(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27520
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0339P)²+10.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                5412
_reflns_number_total             6245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900352esup4.cif
_cod_data_source_block           145a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3550.3(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo -0.41739(3) -0.105141(15) 0.40654(3) 0.01542(9) Uani 1 1 d .
Mo2 Mo -0.34140(3) -0.110320(15) 0.65823(3) 0.01707(9) Uani 1 1 d .
Mo3 Mo -0.35572(3) 0.042991(15) 0.54809(3) 0.01428(9) Uani 1 1 d .
Mo4 Mo -0.57611(4) 0.009788(17) 0.21612(4) 0.02759(11) Uani 1 1 d .
Cu1 Cu 0.66730(5) -0.26844(2) 0.80983(4) 0.02087(12) Uani 1 1 d .
Cu2 Cu -0.00684(6) -0.47955(3) 0.68183(6) 0.03759(16) Uani 1 1 d .
O1 O -0.4223(3) -0.14509(11) 0.5176(2) 0.0159(6) Uani 1 1 d .
O2 O -0.1993(3) 0.05862(14) 0.6024(3) 0.0275(7) Uani 1 1 d .
O3 O -0.4393(3) -0.03515(13) 0.3209(3) 0.0270(7) Uani 1 1 d .
O4 O -0.3753(3) -0.03625(12) 0.5375(2) 0.0245(7) Uani 1 1 d .
O5 O -0.3160(3) -0.04442(12) 0.7524(2) 0.0238(7) Uani 1 1 d .
O6 O -0.4919(3) -0.15739(13) 0.3089(2) 0.0230(6) Uani 1 1 d .
O7 O -0.6089(3) -0.07277(14) 0.3622(2) 0.0252(7) Uani 1 1 d .
O8 O -0.5483(3) -0.07603(13) 0.5817(2) 0.0231(6) Uani 1 1 d .
O9 O -0.2594(3) -0.11329(14) 0.4566(3) 0.0280(7) Uani 1 1 d .
O10 O -0.6720(4) -0.03311(17) 0.1055(3) 0.0486(10) Uani 1 1 d .
O11 O -0.1860(3) -0.11679(16) 0.7002(3) 0.0371(8) Uani 1 1 d .
O12 O -0.3653(4) -0.16542(13) 0.7214(3) 0.0340(8) Uani 1 1 d .
O13 O -0.5143(3) 0.06206(15) 0.1779(3) 0.0389(9) Uani 1 1 d .
N1 N 0.0361(4) -0.43455(17) 0.6013(3) 0.0294(9) Uani 1 1 d .
N2 N 0.1308(3) -0.36913(16) 0.5619(3) 0.0243(8) Uani 1 1 d .
N3 N 0.0885(4) -0.05203(16) 0.6180(4) 0.0304(9) Uani 1 1 d .
N4 N 0.0735(4) -0.01542(17) 0.7472(4) 0.0354(10) Uani 1 1 d .
C1 C 0.0130(4) -0.04411(19) 0.6537(4) 0.0272(10) Uani 1 1 d .
H1A H -0.0712 -0.0572 0.6173 0.033 Uiso 1 1 calc R
C2 C 0.1781(4) -0.2625(2) 0.5656(3) 0.0221(9) Uani 1 1 d .
C3 C 0.2666(4) -0.2172(2) 0.5967(4) 0.0237(9) Uani 1 1 d .
H3A H 0.3522 -0.2262 0.6275 0.028 Uiso 1 1 calc R
C4 C 0.1001(4) -0.1450(2) 0.5370(4) 0.0233(9) Uani 1 1 d .
C5 C 0.0273(4) -0.3904(2) 0.4648(4) 0.0279(10) Uani 1 1 d .
H5A H 0.0019 -0.3793 0.3952 0.034 Uiso 1 1 calc R
C6 C 0.2286(4) -0.1593(2) 0.5823(4) 0.0257(10) Uani 1 1 d .
H6A H 0.2884 -0.1296 0.6027 0.031 Uiso 1 1 calc R
C7 C 0.1326(4) -0.3969(2) 0.6408(4) 0.0273(10) Uani 1 1 d .
H7A H 0.1937 -0.3909 0.7146 0.033 Uiso 1 1 calc R
C8 C -0.0295(5) -0.4301(2) 0.4901(4) 0.0309(11) Uani 1 1 d .
H8A H -0.1023 -0.4514 0.4401 0.037 Uiso 1 1 calc R
C9 C 0.0542(5) -0.0821(2) 0.5179(4) 0.0329(11) Uani 1 1 d .
H9A H 0.0908 -0.0608 0.4853 0.039 Uiso 1 1 calc R
H9B H -0.0382 -0.0814 0.4667 0.039 Uiso 1 1 calc R
C10 C 0.0518(4) -0.2485(2) 0.5225(4) 0.0231(9) Uani 1 1 d .
H10A H -0.0079 -0.2781 0.5028 0.028 Uiso 1 1 calc R
C11 C 0.2236(4) -0.3250(2) 0.5765(4) 0.0268(10) Uani 1 1 d .
H11A H 0.2430 -0.3319 0.5230 0.032 Uiso 1 1 calc R
H11B H 0.3023 -0.3300 0.6481 0.032 Uiso 1 1 calc R
C12 C 0.0139(4) -0.1901(2) 0.5084(4) 0.0237(9) Uani 1 1 d .
H12A H -0.0714 -0.1813 0.4790 0.028 Uiso 1 1 calc R
C13 C 0.1938(5) -0.0052(2) 0.7722(5) 0.0479(15) Uani 1 1 d .
H13A H 0.2587 0.0140 0.8345 0.057 Uiso 1 1 calc R
C14 C 0.2046(5) -0.0269(2) 0.6938(5) 0.0468(15) Uani 1 1 d .
H14A H 0.2763 -0.0253 0.6914 0.056 Uiso 1 1 calc R
N5 N 0.5043(3) -0.31514(15) 0.4975(3) 0.0173(7) Uani 1 1 d .
N6 N 0.6060(3) -0.30495(15) 0.6751(3) 0.0192(7) Uani 1 1 d .
N7 N -0.1623(3) -0.21918(15) 0.1233(3) 0.0181(7) Uani 1 1 d .
N8 N -0.2642(3) -0.23287(15) -0.0530(3) 0.0189(7) Uani 1 1 d .
C15 C 0.0486(4) -0.24951(19) 0.2804(3) 0.0193(9) Uani 1 1 d .
C16 C 0.2950(4) -0.28101(19) 0.3438(3) 0.0194(9) Uani 1 1 d .
C17 C 0.1445(4) -0.20778(19) 0.3213(3) 0.0212(9) Uani 1 1 d .
H17A H 0.1269 -0.1690 0.3278 0.025 Uiso 1 1 calc R
C18 C 0.2667(4) -0.22335(19) 0.3527(3) 0.0219(9) Uani 1 1 d .
H18A H 0.3303 -0.1949 0.3799 0.026 Uiso 1 1 calc R
C19 C 0.1994(4) -0.32276(19) 0.3043(3) 0.0222(9) Uani 1 1 d .
H19A H 0.2176 -0.3616 0.2993 0.027 Uiso 1 1 calc R
C20 C 0.0774(4) -0.30743(19) 0.2723(3) 0.0234(9) Uani 1 1 d .
H20A H 0.0139 -0.3359 0.2451 0.028 Uiso 1 1 calc R
C21 C -0.2115(4) -0.25856(18) 0.0427(3) 0.0183(9) Uani 1 1 d .
H21A H -0.2089 -0.2989 0.0528 0.022 Uiso 1 1 calc R
C22 C 0.5865(5) -0.3639(2) 0.6486(4) 0.0281(10) Uani 1 1 d .
H22A H 0.6129 -0.3945 0.6983 0.034 Uiso 1 1 calc R
C23 C -0.0868(4) -0.2331(2) 0.2404(3) 0.0232(9) Uani 1 1 d .
H23A H -0.1266 -0.2654 0.2532 0.028 Uiso 1 1 calc R
H23B H -0.0855 -0.1994 0.2807 0.028 Uiso 1 1 calc R
C24 C -0.2487(4) -0.17331(19) -0.0320(4) 0.0239(9) Uani 1 1 d .
H24A H -0.2769 -0.1439 -0.0839 0.029 Uiso 1 1 calc R
C25 C 0.5237(5) -0.3704(2) 0.5403(4) 0.0286(10) Uani 1 1 d .
H25A H 0.4984 -0.4055 0.5018 0.034 Uiso 1 1 calc R
C26 C 0.4290(4) -0.2980(2) 0.3817(3) 0.0212(9) Uani 1 1 d .
H26A H 0.4258 -0.3304 0.3381 0.025 Uiso 1 1 calc R
H26B H 0.4702 -0.2652 0.3718 0.025 Uiso 1 1 calc R
C27 C -0.1859(4) -0.16493(19) 0.0765(4) 0.0243(9) Uani 1 1 d .
H27A H -0.1631 -0.1291 0.1126 0.029 Uiso 1 1 calc R
C28 C 0.5547(4) -0.27759(18) 0.5814(3) 0.0180(9) Uani 1 1 d .
H28A H 0.5535 -0.2371 0.5743 0.022 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'
Cu Cu 0.3201 1.2651 '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'
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'
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
O6 Mo1 O9 104.18(15) . .
O6 Mo1 O1 97.54(13) . .
O9 Mo1 O1 99.99(14) . .
O6 Mo1 O3 102.10(14) . .
O9 Mo1 O3 94.18(14) . .
O1 Mo1 O3 152.14(12) . .
O6 Mo1 O7 89.67(13) . .
O9 Mo1 O7 165.65(14) . .
O1 Mo1 O7 81.55(11) . .
O3 Mo1 O7 79.01(12) . .
O6 Mo1 O4 161.66(12) . .
O9 Mo1 O4 92.94(14) . .
O1 Mo1 O4 72.63(11) . .
O3 Mo1 O4 82.85(12) . .
O7 Mo1 O4 73.80(11) . .
O12 Mo2 O11 105.33(18) . .
O12 Mo2 O1 98.45(14) . .
O11 Mo2 O1 99.15(14) . .
O12 Mo2 O5 100.41(14) . .
O11 Mo2 O5 96.68(15) . .
O1 Mo2 O5 151.15(12) . .
O12 Mo2 O8 90.92(15) . .
O11 Mo2 O8 163.47(15) . .
O1 Mo2 O8 81.05(11) . .
O5 Mo2 O8 77.03(12) . .
O12 Mo2 O4 162.73(15) . .
O11 Mo2 O4 90.94(15) . .
O1 Mo2 O4 72.75(11) . .
O5 Mo2 O4 83.06(12) . .
O8 Mo2 O4 73.26(11) . .
O2 Mo3 O7 106.57(15) . 3_456
O2 Mo3 O8 109.07(15) . 3_456
O7 Mo3 O8 110.51(14) 3_456 3_456
O2 Mo3 O4 108.32(14) . .
O7 Mo3 O4 111.55(14) 3_456 .
O8 Mo3 O4 110.67(14) 3_456 .
O13 Mo4 O10 107.1(2) . .
O13 Mo4 O3 106.45(15) . .
O10 Mo4 O3 108.27(17) . .
O13 Mo4 O5 109.39(15) . 3_456
O10 Mo4 O5 105.38(16) . 3_456
O3 Mo4 O5 119.67(14) . 3_456
N6 Cu1 N8 177.57(15) . 1_656
N1 Cu2 N4 170.06(17) . 2_546
Mo2 O1 Mo1 119.29(14) . .
Mo4 O3 Mo1 135.97(18) . .
Mo3 O4 Mo1 134.55(15) . .
Mo3 O4 Mo2 134.33(16) . .
Mo1 O4 Mo2 90.67(10) . .
Mo4 O5 Mo2 131.55(16) 3_456 .
Mo3 O7 Mo1 126.67(15) 3_456 .
Mo3 O8 Mo2 124.60(14) 3_456 .
C7 N1 C8 105.3(4) . .
C7 N1 Cu2 126.7(3) . .
C8 N1 Cu2 127.9(3) . .
C7 N2 C5 106.9(4) . .
C7 N2 C11 125.9(4) . .
C5 N2 C11 127.1(4) . .
C1 N3 C14 106.8(4) . .
C1 N3 C9 126.7(4) . .
C14 N3 C9 126.5(4) . .
C1 N4 C13 105.3(4) . .
C1 N4 Cu2 129.2(3) . 2_556
C13 N4 Cu2 124.0(4) . 2_556
N4 C1 N3 111.4(4) . .
N4 C1 H1A 124.3 . .
N3 C1 H1A 124.3 . .
C10 C2 C3 118.9(4) . .
C10 C2 C11 122.6(4) . .
C3 C2 C11 118.4(4) . .
C6 C3 C2 120.8(4) . .
C6 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C12 C4 C6 118.4(4) . .
C12 C4 C9 119.7(4) . .
C6 C4 C9 121.8(4) . .
C8 C5 N2 106.6(4) . .
C8 C5 H5A 126.7 . .
N2 C5 H5A 126.7 . .
C3 C6 C4 120.3(4) . .
C3 C6 H6A 119.9 . .
C4 C6 H6A 119.9 . .
N2 C7 N1 111.6(4) . .
N2 C7 H7A 124.2 . .
N1 C7 H7A 124.2 . .
C5 C8 N1 109.6(4) . .
C5 C8 H8A 125.2 . .
N1 C8 H8A 125.2 . .
N3 C9 C4 113.0(4) . .
N3 C9 H9A 109.0 . .
C4 C9 H9A 109.0 . .
N3 C9 H9B 109.0 . .
C4 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C2 C10 C12 120.2(4) . .
C2 C10 H10A 119.9 . .
C12 C10 H10A 119.9 . .
N2 C11 C2 114.0(4) . .
N2 C11 H11A 108.8 . .
C2 C11 H11A 108.8 . .
N2 C11 H11B 108.8 . .
C2 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C4 C12 C10 121.4(4) . .
C4 C12 H12A 119.3 . .
C10 C12 H12A 119.3 . .
C14 C13 N4 110.2(5) . .
C14 C13 H13A 124.9 . .
N4 C13 H13A 124.9 . .
C13 C14 N3 106.2(5) . .
C13 C14 H14A 126.9 . .
N3 C14 H14A 126.9 . .
C28 N5 C25 106.8(4) . .
C28 N5 C26 124.9(4) . .
C25 N5 C26 127.9(4) . .
C28 N6 C22 104.9(4) . .
C28 N6 Cu1 125.2(3) . .
C22 N6 Cu1 129.2(3) . .
C21 N7 C27 107.1(4) . .
C21 N7 C23 125.3(4) . .
C27 N7 C23 127.3(4) . .
C21 N8 C24 105.7(4) . .
C21 N8 Cu1 128.2(3) . 1_454
C24 N8 Cu1 125.9(3) . 1_454
C17 C15 C20 118.9(4) . .
C17 C15 C23 121.4(4) . .
C20 C15 C23 119.7(4) . .
C19 C16 C18 118.7(4) . .
C19 C16 C26 120.9(4) . .
C18 C16 C26 120.3(4) . .
C18 C17 C15 120.4(4) . .
C18 C17 H17A 119.8 . .
C15 C17 H17A 119.8 . .
C17 C18 C16 120.7(4) . .
C17 C18 H18A 119.7 . .
C16 C18 H18A 119.7 . .
C16 C19 C20 120.8(4) . .
C16 C19 H19A 119.6 . .
C20 C19 H19A 119.6 . .
C19 C20 C15 120.4(4) . .
C19 C20 H20A 119.8 . .
C15 C20 H20A 119.8 . .
N8 C21 N7 111.4(4) . .
N8 C21 H21A 124.3 . .
N7 C21 H21A 124.3 . .
C25 C22 N6 109.7(4) . .
C25 C22 H22A 125.1 . .
N6 C22 H22A 125.1 . .
N7 C23 C15 110.6(3) . .
N7 C23 H23A 109.5 . .
C15 C23 H23A 109.5 . .
N7 C23 H23B 109.5 . .
C15 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C27 C24 N8 108.8(4) . .
C27 C24 H24A 125.6 . .
N8 C24 H24A 125.6 . .
C22 C25 N5 106.6(4) . .
C22 C25 H25A 126.7 . .
N5 C25 H25A 126.7 . .
N5 C26 C16 110.6(3) . .
N5 C26 H26A 109.5 . .
C16 C26 H26A 109.5 . .
N5 C26 H26B 109.5 . .
C16 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
C24 C27 N7 107.0(4) . .
C24 C27 H27A 126.5 . .
N7 C27 H27A 126.5 . .
N6 C28 N5 111.9(4) . .
N6 C28 H28A 124.0 . .
N5 C28 H28A 124.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.695(3) .
Mo1 O9 1.705(3) .
Mo1 O1 1.920(3) .
Mo1 O3 1.963(3) .
Mo1 O7 2.249(3) .
Mo1 O4 2.320(3) .
Mo2 O12 1.697(3) .
Mo2 O11 1.702(3) .
Mo2 O1 1.907(3) .
Mo2 O5 1.955(3) .
Mo2 O8 2.324(3) .
Mo2 O4 2.324(3) .
Mo3 O2 1.702(3) .
Mo3 O7 1.767(3) 3_456
Mo3 O8 1.767(3) 3_456
Mo3 O4 1.820(3) .
Mo4 O13 1.692(3) .
Mo4 O10 1.698(4) .
Mo4 O3 1.852(3) .
Mo4 O5 1.854(3) 3_456
Cu1 N6 1.887(4) .
Cu1 N8 1.891(4) 1_656
Cu2 N1 1.877(4) .
Cu2 N4 1.873(4) 2_546
O5 Mo4 1.854(3) 3_456
O7 Mo3 1.767(3) 3_456
O8 Mo3 1.767(3) 3_456
N1 C7 1.328(6) .
N1 C8 1.374(6) .
N2 C7 1.324(6) .
N2 C5 1.380(6) .
N2 C11 1.467(6) .
N3 C1 1.344(6) .
N3 C14 1.374(7) .
N3 C9 1.465(7) .
N4 C1 1.322(6) .
N4 C13 1.369(7) .
N4 Cu2 1.873(4) 2_556
C1 H1A 0.9300 .
C2 C10 1.383(6) .
C2 C3 1.397(6) .
C2 C11 1.512(6) .
C3 C6 1.382(6) .
C3 H3A 0.9300 .
C4 C12 1.380(6) .
C4 C6 1.404(6) .
C4 C9 1.516(6) .
C5 C8 1.337(7) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C12 1.391(6) .
C10 H10A 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9300 .
C13 C14 1.345(8) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
N5 C28 1.342(5) .
N5 C25 1.370(6) .
N5 C26 1.477(5) .
N6 C28 1.316(5) .
N6 C22 1.384(6) .
N7 C21 1.338(5) .
N7 C27 1.368(6) .
N7 C23 1.473(5) .
N8 C21 1.321(5) .
N8 C24 1.383(5) .
N8 Cu1 1.891(4) 1_454
C15 C17 1.384(6) .
C15 C20 1.394(6) .
C15 C23 1.511(6) .
C16 C19 1.384(6) .
C16 C18 1.390(6) .
C16 C26 1.505(6) .
C17 C18 1.386(6) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.381(6) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C25 1.344(7) .
C22 H22A 0.9300 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C27 1.351(6) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
