#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509569.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_4509569
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 H35 Cu Mo8 N8 O28'
_chemical_formula_weight         1762.70
_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                91.68(3)
_cell_angle_beta                 96.02(3)
_cell_angle_gamma                101.91(3)
_cell_formula_units_Z            2
_cell_length_a                   10.041(2)
_cell_length_b                   10.979(2)
_cell_length_c                   21.964(4)
_cell_measurement_reflns_used    22274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     2352.9(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_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 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku RAXIS 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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22274
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.585
_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    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.560
_refine_diff_density_min         -3.088
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²+36.7236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2113
_reflns_number_gt                6085
_reflns_number_total             10247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900352esup7.cif
_cod_data_source_block           93b
_cod_database_code               4509569
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
Cu1 Cu -0.1412(2) 0.5755(2) -0.01954(8) 0.0531(5) Uani 1 1 d .
Mo1 Mo 0.38980(12) 0.42241(11) 0.55126(5) 0.0318(3) Uani 1 1 d .
Mo2 Mo 0.29925(13) 0.36700(12) 0.40714(5) 0.0369(3) Uani 1 1 d .
Mo3 Mo 0.31070(13) 0.66266(13) 0.39002(5) 0.0400(3) Uani 1 1 d .
Mo4 Mo 0.59509(13) 0.28477(12) 0.46328(5) 0.0388(3) Uani 1 1 d .
Mo5 Mo -0.38369(11) 0.00730(10) 0.06827(5) 0.0259(2) Uani 1 1 d .
Mo6 Mo -0.30669(11) 0.20956(10) -0.03025(5) 0.0285(3) Uani 1 1 d .
Mo7 Mo -0.60435(11) 0.21270(10) 0.03256(5) 0.0294(3) Uani 1 1 d .
Mo8 Mo -0.67913(12) 0.00971(11) 0.13781(5) 0.0330(3) Uani 1 1 d .
O1 O -0.5446(11) 0.3651(9) 0.0370(5) 0.045(3) Uani 1 1 d .
O2 O -0.3175(10) 0.1611(9) -0.1144(4) 0.039(2) Uani 1 1 d .
O3 O -0.3107(9) 0.3599(7) -0.0350(4) 0.031(2) Uani 1 1 d .
O4 O -0.8491(10) 0.0058(9) 0.1166(5) 0.044(2) Uani 1 1 d .
O5 O -0.1405(9) 0.2080(8) -0.0045(4) 0.035(2) Uani 1 1 d .
O6 O -0.3847(8) 0.1741(7) 0.0496(3) 0.0229(17) Uani 1 1 d .
O7 O -0.6094(9) 0.1757(8) 0.1165(4) 0.032(2) Uani 1 1 d .
O8 O -0.2156(9) 0.0121(8) 0.0877(4) 0.033(2) Uani 1 1 d .
O9 O -0.5456(9) 0.1725(8) -0.0478(4) 0.0310(19) Uani 1 1 d .
O10 O -0.6157(8) -0.0016(6) 0.0288(4) 0.0206(16) Uani 1 1 d .
O11 O -0.7755(9) 0.1972(9) 0.0093(4) 0.038(2) Uani 1 1 d .
O12 O -0.4541(9) 0.0096(8) 0.1379(4) 0.033(2) Uani 1 1 d .
O13 O 0.2957(11) 0.2491(10) 0.3569(5) 0.051(3) Uani 1 1 d .
O14 O 0.3944(11) 0.7779(9) 0.4572(4) 0.044(2) Uani 1 1 d .
O15 O 0.1362(10) 0.3477(10) 0.4256(5) 0.046(3) Uani 1 1 d .
O16 O 0.2237(10) 0.4048(10) 0.5626(4) 0.042(2) Uani 1 1 d .
O17 O 0.3803(9) 0.3042(9) 0.4843(4) 0.035(2) Uani 1 1 d .
O18 O 0.7630(10) 0.3192(10) 0.4502(4) 0.044(3) Uani 1 1 d .
O19 O 0.4624(10) 0.3385(10) 0.6081(4) 0.044(3) Uani 1 1 d .
O20 O 0.3069(10) 0.5010(10) 0.3536(4) 0.045(3) Uani 1 1 d .
O21 O 0.1440(10) 0.6355(11) 0.4064(5) 0.048(3) Uani 1 1 d .
O22 O 0.3855(9) 0.5380(7) 0.4736(4) 0.0255(18) Uani 1 1 d .
O23 O 0.5334(9) 0.4097(8) 0.4102(4) 0.032(2) Uani 1 1 d .
O24 O 0.5275(13) 0.1559(11) 0.4205(5) 0.060(3) Uani 1 1 d .
O25 O 0.3162(12) 0.7517(12) 0.3287(5) 0.059(3) Uani 1 1 d .
O26 O -0.6628(12) 0.0161(11) 0.2144(5) 0.055(3) Uani 1 1 d .
C1 C -0.289(3) 0.9796(19) 0.4741(14) 0.087(8) Uani 1 1 d .
H1A H -0.3725 0.9270 0.4786 0.104 Uiso 1 1 calc R
N1 N -0.198(2) 1.038(2) 0.5209(10) 0.087(6) Uani 1 1 d .
C2 C -0.092(3) 1.112(2) 0.4934(11) 0.077(6) Uani 1 1 d .
H2A H -0.0162 1.1658 0.5138 0.093 Uiso 1 1 calc R
C3 C -0.120(2) 1.0912(16) 0.4326(10) 0.064(5) Uani 1 1 d .
H3A H -0.0655 1.1271 0.4034 0.077 Uiso 1 1 calc R
N2 N -0.2428(16) 1.0079(14) 0.4209(8) 0.061(4) Uani 1 1 d .
C4 C -0.316(2) 0.967(2) 0.3604(10) 0.078(6) Uani 1 1 d .
H4A H -0.3403 1.0384 0.3402 0.093 Uiso 1 1 calc R
H4B H -0.3999 0.9077 0.3647 0.093 Uiso 1 1 calc R
C5 C -0.2281(17) 0.9077(15) 0.3213(9) 0.052(4) Uani 1 1 d .
C6 C -0.1583(16) 0.8196(14) 0.3446(7) 0.047(4) Uani 1 1 d .
H6A H -0.1667 0.7953 0.3845 0.057 Uiso 1 1 calc R
C7 C -0.0781(16) 0.7685(14) 0.3098(7) 0.044(4) Uani 1 1 d .
H7A H -0.0301 0.7114 0.3269 0.053 Uiso 1 1 calc R
C8 C -0.0652(15) 0.7983(14) 0.2500(7) 0.043(3) Uani 1 1 d .
C9 C -0.138(2) 0.8821(16) 0.2260(8) 0.059(5) Uani 1 1 d .
H9A H -0.1322 0.9029 0.1855 0.071 Uiso 1 1 calc R
C10 C -0.2187(19) 0.9360(15) 0.2608(9) 0.059(5) Uani 1 1 d .
H10A H -0.2674 0.9921 0.2433 0.071 Uiso 1 1 calc R
C11 C 0.0237(17) 0.7435(16) 0.2120(8) 0.053(4) Uani 1 1 d .
H11A H 0.0869 0.8108 0.1960 0.064 Uiso 1 1 calc R
H11B H 0.0775 0.6975 0.2381 0.064 Uiso 1 1 calc R
N3 N -0.0494(14) 0.6608(12) 0.1610(5) 0.043(3) Uani 1 1 d .
C12 C -0.0458(17) 0.6833(15) 0.1022(7) 0.049(4) Uani 1 1 d .
H12A H 0.0023 0.7560 0.0874 0.058 Uiso 1 1 calc R
N4 N -0.1222(13) 0.5852(13) 0.0666(5) 0.045(3) Uani 1 1 d .
C13 C -0.1711(15) 0.5003(15) 0.1068(6) 0.039(3) Uani 1 1 d .
H13A H -0.2251 0.4217 0.0957 0.047 Uiso 1 1 calc R
C14 C -0.1311(15) 0.5452(13) 0.1646(7) 0.042(3) Uani 1 1 d .
H14A H -0.1542 0.5059 0.2001 0.050 Uiso 1 1 calc R
N5 N -0.1467(13) 0.5872(13) -0.1048(5) 0.045(3) Uani 1 1 d .
C15 C -0.0952(16) 0.6896(15) -0.1338(7) 0.044(4) Uani 1 1 d .
H15A H -0.0514 0.7656 -0.1141 0.052 Uiso 1 1 calc R
N6 N -0.1146(12) 0.6687(12) -0.1938(5) 0.040(3) Uani 1 1 d .
C16 C -0.1781(15) 0.5477(15) -0.2052(7) 0.043(3) Uani 1 1 d .
H16A H -0.2051 0.5068 -0.2436 0.051 Uiso 1 1 calc R
C17 C -0.1947(14) 0.4979(14) -0.1507(7) 0.043(3) Uani 1 1 d .
H17A H -0.2331 0.4149 -0.1452 0.052 Uiso 1 1 calc R
C18 C -0.0534(16) 0.7529(15) -0.2395(7) 0.047(4) Uani 1 1 d .
H18A H -0.0378 0.8390 -0.2241 0.056 Uiso 1 1 calc R
H18B H -0.1147 0.7429 -0.2773 0.056 Uiso 1 1 calc R
C19 C 0.0822(15) 0.7193(13) -0.2512(6) 0.037(3) Uani 1 1 d .
C20 C 0.1950(15) 0.7646(14) -0.2088(7) 0.044(3) Uani 1 1 d .
H20A H 0.1879 0.8179 -0.1761 0.053 Uiso 1 1 calc R
C21 C 0.3172(16) 0.7309(14) -0.2148(7) 0.049(4) Uani 1 1 d .
H21A H 0.3931 0.7632 -0.1867 0.058 Uiso 1 1 calc R
C22 C 0.3289(15) 0.6503(15) -0.2618(7) 0.043(3) Uani 1 1 d .
C23 C 0.2166(17) 0.6091(17) -0.3054(7) 0.051(4) Uani 1 1 d .
H23A H 0.2242 0.5573 -0.3385 0.062 Uiso 1 1 calc R
C24 C 0.0924(16) 0.6447(16) -0.2999(7) 0.049(4) Uani 1 1 d .
H24A H 0.0177 0.6175 -0.3293 0.059 Uiso 1 1 calc R
C25 C 0.4582(15) 0.5995(17) -0.2643(8) 0.053(4) Uani 1 1 d .
H25A H 0.4601 0.5667 -0.3056 0.064 Uiso 1 1 calc R
H25B H 0.5376 0.6670 -0.2547 0.064 Uiso 1 1 calc R
N7 N 0.4663(12) 0.5016(13) -0.2217(5) 0.042(3) Uani 1 1 d .
C26 C 0.4906(18) 0.522(2) -0.1626(7) 0.064(5) Uani 1 1 d .
H26A H 0.5076 0.6001 -0.1424 0.077 Uiso 1 1 calc R
N8 N 0.4880(16) 0.420(2) -0.1358(7) 0.071(5) Uani 1 1 d .
C27 C 0.458(2) 0.321(2) -0.1807(13) 0.091(8) Uani 1 1 d .
H27A H 0.4488 0.2363 -0.1745 0.109 Uiso 1 1 calc R
C28 C 0.444(2) 0.3770(16) -0.2360(9) 0.062(5) Uani 1 1 d .
H28A H 0.4238 0.3377 -0.2750 0.075 Uiso 1 1 calc R
OW1 O -1.0000 0.0000 0.0000 0.033(3) Uani 1 2 d S
OW2 O 1.0000 0.5000 0.5000 0.051(4) Uani 1 2 d S
OW3 O -0.2231(18) 1.0153(13) 0.6412(7) 0.092(5) Uani 1 1 d .
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
N5 Cu1 N4 172.5(6) . .
O16 Mo1 O19 105.7(5) . .
O16 Mo1 O17 101.8(5) . .
O19 Mo1 O17 96.9(4) . .
O16 Mo1 O23 101.2(4) . 2_666
O19 Mo1 O23 96.9(4) . 2_666
O17 Mo1 O23 148.7(4) . 2_666
O16 Mo1 O22 97.6(4) . .
O19 Mo1 O22 156.7(4) . .
O17 Mo1 O22 78.2(3) . .
O23 Mo1 O22 78.1(3) 2_666 .
O16 Mo1 O22 173.3(4) . 2_666
O19 Mo1 O22 81.0(4) . 2_666
O17 Mo1 O22 77.4(3) . 2_666
O23 Mo1 O22 77.3(3) 2_666 2_666
O22 Mo1 O22 75.7(3) . 2_666
O16 Mo1 Mo2 89.4(3) . .
O19 Mo1 Mo2 132.9(3) . .
O17 Mo1 Mo2 36.1(2) . .
O23 Mo1 Mo2 124.0(3) 2_666 .
O22 Mo1 Mo2 45.94(18) . .
O22 Mo1 Mo2 86.10(19) 2_666 .
O16 Mo1 Mo4 89.2(4) . 2_666
O19 Mo1 Mo4 132.6(4) . 2_666
O17 Mo1 Mo4 124.3(3) . 2_666
O23 Mo1 Mo4 35.6(2) 2_666 2_666
O22 Mo1 Mo4 46.13(18) . 2_666
O22 Mo1 Mo4 85.84(18) 2_666 2_666
Mo2 Mo1 Mo4 90.82(5) . 2_666
O13 Mo2 O15 105.0(5) . .
O13 Mo2 O20 100.3(5) . .
O15 Mo2 O20 101.5(5) . .
O13 Mo2 O17 101.2(5) . .
O15 Mo2 O17 97.1(4) . .
O20 Mo2 O17 146.7(4) . .
O13 Mo2 O23 87.7(4) . .
O15 Mo2 O23 164.3(4) . .
O20 Mo2 O23 85.1(4) . .
O17 Mo2 O23 70.8(3) . .
O13 Mo2 O22 159.7(4) . .
O15 Mo2 O22 95.1(4) . .
O20 Mo2 O22 78.0(4) . .
O17 Mo2 O22 73.0(3) . .
O23 Mo2 O22 72.1(3) . .
O13 Mo2 Mo1 135.4(4) . .
O15 Mo2 Mo1 85.5(3) . .
O20 Mo2 Mo1 120.3(3) . .
O17 Mo2 Mo1 34.2(3) . .
O23 Mo2 Mo1 78.9(2) . .
O22 Mo2 Mo1 42.3(2) . .
O25 Mo3 O21 105.8(5) . .
O25 Mo3 O20 102.1(5) . .
O21 Mo3 O20 97.6(5) . .
O25 Mo3 O14 103.8(6) . .
O21 Mo3 O14 99.4(5) . .
O20 Mo3 O14 143.6(4) . .
O25 Mo3 O19 91.2(5) . 2_666
O21 Mo3 O19 163.0(4) . 2_666
O20 Mo3 O19 77.7(4) . 2_666
O14 Mo3 O19 76.6(4) . 2_666
O25 Mo3 O22 160.3(4) . .
O21 Mo3 O22 93.9(4) . .
O20 Mo3 O22 73.7(3) . .
O14 Mo3 O22 73.3(3) . .
O19 Mo3 O22 69.1(3) 2_666 .
O24 Mo4 O18 104.8(6) . .
O24 Mo4 O14 101.3(5) . 2_666
O18 Mo4 O14 102.2(5) . 2_666
O24 Mo4 O23 100.0(5) . .
O18 Mo4 O23 97.0(4) . .
O14 Mo4 O23 146.5(4) 2_666 .
O24 Mo4 O17 90.4(5) . .
O18 Mo4 O17 162.3(4) . .
O14 Mo4 O17 83.3(4) 2_666 .
O23 Mo4 O17 71.0(3) . .
O24 Mo4 O22 161.1(5) . 2_666
O18 Mo4 O22 93.8(4) . 2_666
O14 Mo4 O22 77.3(4) 2_666 2_666
O23 Mo4 O22 74.2(3) . 2_666
O17 Mo4 O22 70.8(3) . 2_666
O24 Mo4 Mo1 135.4(4) . 2_666
O18 Mo4 Mo1 84.5(4) . 2_666
O14 Mo4 Mo1 119.5(3) 2_666 2_666
O23 Mo4 Mo1 35.5(3) . 2_666
O17 Mo4 Mo1 78.2(2) . 2_666
O22 Mo4 Mo1 42.1(2) 2_666 2_666
O8 Mo5 O12 105.3(4) . .
O8 Mo5 O6 102.4(4) . .
O12 Mo5 O6 97.2(4) . .
O8 Mo5 O9 101.5(4) . 2_455
O12 Mo5 O9 95.8(4) . 2_455
O6 Mo5 O9 148.6(3) . 2_455
O8 Mo5 O10 98.3(4) . 2_455
O12 Mo5 O10 156.3(4) . 2_455
O6 Mo5 O10 77.4(3) . 2_455
O9 Mo5 O10 79.2(3) 2_455 2_455
O8 Mo5 O10 173.4(4) . .
O12 Mo5 O10 81.3(3) . .
O6 Mo5 O10 76.8(3) . .
O9 Mo5 O10 77.1(3) 2_455 .
O10 Mo5 O10 75.1(3) 2_455 .
O8 Mo5 Mo6 89.6(3) . .
O12 Mo5 Mo6 133.8(3) . .
O6 Mo5 Mo6 36.6(2) . .
O9 Mo5 Mo6 124.2(2) 2_455 .
O10 Mo5 Mo6 45.08(18) 2_455 .
O10 Mo5 Mo6 85.99(19) . .
O8 Mo5 Mo7 90.0(3) . 2_455
O12 Mo5 Mo7 131.9(3) . 2_455
O6 Mo5 Mo7 124.0(2) . 2_455
O9 Mo5 Mo7 36.1(2) 2_455 2_455
O10 Mo5 Mo7 46.65(18) 2_455 2_455
O10 Mo5 Mo7 85.10(17) . 2_455
Mo6 Mo5 Mo7 90.45(4) . 2_455
O3 Mo6 O5 104.9(4) . .
O3 Mo6 O2 100.4(4) . .
O5 Mo6 O2 102.4(4) . .
O3 Mo6 O6 100.7(4) . .
O5 Mo6 O6 97.2(4) . .
O2 Mo6 O6 146.3(4) . .
O3 Mo6 O10 159.0(4) . 2_455
O5 Mo6 O10 95.7(4) . 2_455
O2 Mo6 O10 78.8(4) . 2_455
O6 Mo6 O10 72.2(3) . 2_455
O3 Mo6 O9 86.0(4) . .
O5 Mo6 O9 165.5(4) . .
O2 Mo6 O9 84.6(3) . .
O6 Mo6 O9 71.0(3) . .
O10 Mo6 O9 73.0(3) 2_455 .
O3 Mo6 Mo5 134.7(3) . .
O5 Mo6 Mo5 85.4(3) . .
O2 Mo6 Mo5 120.7(3) . .
O6 Mo6 Mo5 34.1(2) . .
O10 Mo6 Mo5 42.0(2) 2_455 .
O9 Mo6 Mo5 80.1(2) . .
O1 Mo7 O11 103.8(5) . .
O1 Mo7 O7 102.2(4) . .
O11 Mo7 O7 100.5(4) . .
O1 Mo7 O9 99.0(4) . .
O11 Mo7 O9 98.1(4) . .
O7 Mo7 O9 147.4(3) . .
O1 Mo7 O6 91.8(4) . .
O11 Mo7 O6 162.7(4) . .
O7 Mo7 O6 83.1(3) . .
O9 Mo7 O6 71.7(3) . .
O1 Mo7 O10 162.1(4) . .
O11 Mo7 O10 93.7(4) . .
O7 Mo7 O10 78.0(3) . .
O9 Mo7 O10 74.3(3) . .
O6 Mo7 O10 70.3(3) . .
O1 Mo7 Mo5 134.8(4) . 2_455
O11 Mo7 Mo5 85.5(3) . 2_455
O7 Mo7 Mo5 119.6(2) . 2_455
O9 Mo7 Mo5 35.9(3) . 2_455
O6 Mo7 Mo5 78.10(17) . 2_455
O10 Mo7 Mo5 41.68(19) . 2_455
O26 Mo8 O4 104.7(5) . .
O26 Mo8 O7 105.0(5) . .
O4 Mo8 O7 97.6(4) . .
O26 Mo8 O2 105.0(5) . 2_455
O4 Mo8 O2 97.0(4) . 2_455
O7 Mo8 O2 141.9(4) . 2_455
O26 Mo8 O12 90.9(5) . .
O4 Mo8 O12 164.4(4) . .
O7 Mo8 O12 78.7(3) . .
O2 Mo8 O12 77.8(4) 2_455 .
Mo6 O2 Mo8 119.4(5) . 2_455
Mo5 O6 Mo6 109.4(4) . .
Mo5 O6 Mo7 113.0(4) . .
Mo6 O6 Mo7 104.2(3) . .
Mo8 O7 Mo7 119.9(4) . .
Mo5 O9 Mo7 108.0(4) 2_455 .
Mo5 O9 Mo6 108.6(4) 2_455 .
Mo7 O9 Mo6 104.6(4) . .
Mo5 O10 Mo6 93.0(3) 2_455 2_455
Mo5 O10 Mo7 91.7(3) 2_455 .
Mo6 O10 Mo7 162.5(4) 2_455 .
Mo5 O10 Mo5 104.9(3) 2_455 .
Mo6 O10 Mo5 98.3(3) 2_455 .
Mo7 O10 Mo5 96.8(3) . .
Mo5 O12 Mo8 119.8(4) . .
Mo4 O14 Mo3 117.5(5) 2_666 .
Mo1 O17 Mo2 109.7(4) . .
Mo1 O17 Mo4 111.6(4) . .
Mo2 O17 Mo4 104.1(4) . .
Mo1 O19 Mo3 117.7(5) . 2_666
Mo2 O20 Mo3 117.0(5) . .
Mo1 O22 Mo2 91.8(3) . .
Mo1 O22 Mo4 91.7(3) . 2_666
Mo2 O22 Mo4 163.0(4) . 2_666
Mo1 O22 Mo1 104.3(3) . 2_666
Mo2 O22 Mo1 97.8(3) . 2_666
Mo4 O22 Mo1 97.4(3) 2_666 2_666
Mo1 O22 Mo3 163.5(4) . .
Mo2 O22 Mo3 86.0(2) . .
Mo4 O22 Mo3 85.8(2) 2_666 .
Mo1 O22 Mo3 92.3(3) 2_666 .
Mo1 O23 Mo4 108.8(4) 2_666 .
Mo1 O23 Mo2 109.8(3) 2_666 .
Mo4 O23 Mo2 105.2(4) . .
N2 C1 N1 110(2) . .
N2 C1 H1A 124.8 . .
N1 C1 H1A 124.8 . .
C1 N1 C2 106(2) . .
C3 C2 N1 108(2) . .
C3 C2 H2A 125.9 . .
N1 C2 H2A 125.9 . .
C2 C3 N2 108(2) . .
C2 C3 H3A 126.1 . .
N2 C3 H3A 126.1 . .
C1 N2 C3 108(2) . .
C1 N2 C4 126(2) . .
C3 N2 C4 125.8(18) . .
N2 C4 C5 110.8(15) . .
N2 C4 H4A 109.5 . .
C5 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C10 C5 C6 117.7(16) . .
C10 C5 C4 121.3(16) . .
C6 C5 C4 120.9(17) . .
C7 C6 C5 120.5(15) . .
C7 C6 H6A 119.7 . .
C5 C6 H6A 119.7 . .
C6 C7 C8 122.1(14) . .
C6 C7 H7A 118.9 . .
C8 C7 H7A 118.9 . .
C9 C8 C7 117.5(15) . .
C9 C8 C11 120.2(15) . .
C7 C8 C11 122.2(14) . .
C8 C9 C10 121.3(17) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C9 C10 C5 120.7(15) . .
C9 C10 H10A 119.6 . .
C5 C10 H10A 119.6 . .
N3 C11 C8 114.7(13) . .
N3 C11 H11A 108.6 . .
C8 C11 H11A 108.6 . .
N3 C11 H11B 108.6 . .
C8 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
C12 N3 C14 107.8(13) . .
C12 N3 C11 125.5(14) . .
C14 N3 C11 126.7(13) . .
N3 C12 N4 110.3(14) . .
N3 C12 H12A 124.8 . .
N4 C12 H12A 124.8 . .
C13 N4 C12 104.9(12) . .
C13 N4 Cu1 130.5(11) . .
C12 N4 Cu1 124.6(11) . .
C14 C13 N4 110.7(14) . .
C14 C13 H13A 124.6 . .
N4 C13 H13A 124.6 . .
C13 C14 N3 106.2(13) . .
C13 C14 H14A 126.9 . .
N3 C14 H14A 126.9 . .
C15 N5 C17 104.3(12) . .
C15 N5 Cu1 125.7(10) . .
C17 N5 Cu1 129.9(11) . .
N6 C15 N5 111.5(14) . .
N6 C15 H15A 124.3 . .
N5 C15 H15A 124.3 . .
C15 N6 C16 107.3(13) . .
C15 N6 C18 126.2(13) . .
C16 N6 C18 125.4(12) . .
C17 C16 N6 107.0(13) . .
C17 C16 H16A 126.5 . .
N6 C16 H16A 126.5 . .
C16 C17 N5 109.8(14) . .
C16 C17 H17A 125.1 . .
N5 C17 H17A 125.1 . .
N6 C18 C19 108.0(11) . .
N6 C18 H18A 110.1 . .
C19 C18 H18A 110.1 . .
N6 C18 H18B 110.1 . .
C19 C18 H18B 110.1 . .
H18A C18 H18B 108.4 . .
C24 C19 C20 120.5(14) . .
C24 C19 C18 121.9(14) . .
C20 C19 C18 117.6(13) . .
C21 C20 C19 120.1(15) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C22 C21 C20 120.8(14) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C21 C22 C23 118.7(14) . .
C21 C22 C25 121.1(15) . .
C23 C22 C25 120.1(14) . .
C22 C23 C24 120.6(15) . .
C22 C23 H23A 119.7 . .
C24 C23 H23A 119.7 . .
C19 C24 C23 119.2(14) . .
C19 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
N7 C25 C22 112.3(12) . .
N7 C25 H25A 109.1 . .
C22 C25 H25A 109.1 . .
N7 C25 H25B 109.1 . .
C22 C25 H25B 109.1 . .
H25A C25 H25B 107.9 . .
C26 N7 C28 109.7(16) . .
C26 N7 C25 123.6(16) . .
C28 N7 C25 126.6(14) . .
N8 C26 N7 110.9(19) . .
N8 C26 H26A 124.5 . .
N7 C26 H26A 124.5 . .
C26 N8 C27 108.5(17) . .
C28 C27 N8 105.0(18) . .
C28 C27 H27A 127.5 . .
N8 C27 H27A 127.5 . .
N7 C28 C27 105.8(17) . .
N7 C28 H28A 127.1 . .
C27 C28 H28A 127.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 1.876(12) .
Cu1 N4 1.879(12) .
Mo1 O16 1.685(10) .
Mo1 O19 1.759(9) .
Mo1 O17 1.915(9) .
Mo1 O23 1.974(9) 2_666
Mo1 O22 2.157(8) .
Mo1 O22 2.334(9) 2_666
Mo1 Mo2 3.2051(17) .
Mo1 Mo4 3.2140(18) 2_666
Mo2 O13 1.668(10) .
Mo2 O15 1.700(10) .
Mo2 O20 1.905(10) .
Mo2 O17 2.004(8) .
Mo2 O23 2.294(9) .
Mo2 O22 2.304(7) .
Mo3 O25 1.686(11) .
Mo3 O21 1.716(10) .
Mo3 O20 1.917(11) .
Mo3 O14 1.917(10) .
Mo3 O19 2.277(10) 2_666
Mo3 O22 2.469(8) .
Mo4 O24 1.654(11) .
Mo4 O18 1.707(10) .
Mo4 O14 1.897(10) 2_666
Mo4 O23 1.979(8) .
Mo4 O17 2.303(9) .
Mo4 O22 2.318(7) 2_666
Mo4 Mo1 3.2140(18) 2_666
Mo5 O8 1.687(9) .
Mo5 O12 1.753(9) .
Mo5 O6 1.891(7) .
Mo5 O9 1.976(9) 2_455
Mo5 O10 2.131(8) 2_455
Mo5 O10 2.380(8) .
Mo5 Mo6 3.1836(18) .
Mo5 Mo7 3.2037(18) 2_455
Mo6 O3 1.665(8) .
Mo6 O5 1.708(9) .
Mo6 O2 1.893(9) .
Mo6 O6 2.010(8) .
Mo6 O10 2.257(7) 2_455
Mo6 O9 2.337(9) .
Mo7 O1 1.653(10) .
Mo7 O11 1.713(9) .
Mo7 O7 1.903(9) .
Mo7 O9 1.984(8) .
Mo7 O6 2.325(8) .
Mo7 O10 2.331(7) .
Mo7 Mo5 3.2037(18) 2_455
Mo8 O26 1.671(10) .
Mo8 O4 1.713(10) .
Mo8 O7 1.903(9) .
Mo8 O2 1.923(10) 2_455
Mo8 O12 2.259(9) .
O2 Mo8 1.923(10) 2_455
O9 Mo5 1.976(9) 2_455
O10 Mo5 2.131(8) 2_455
O10 Mo6 2.257(7) 2_455
O14 Mo4 1.897(10) 2_666
O19 Mo3 2.277(10) 2_666
O22 Mo4 2.318(7) 2_666
O22 Mo1 2.334(9) 2_666
O23 Mo1 1.974(9) 2_666
C1 N2 1.32(3) .
C1 N1 1.35(3) .
C1 H1A 0.9300 .
N1 C2 1.40(3) .
C2 C3 1.34(3) .
C2 H2A 0.9300 .
C3 N2 1.37(2) .
C3 H3A 0.9300 .
N2 C4 1.46(3) .
C4 C5 1.52(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C10 1.38(2) .
C5 C6 1.39(2) .
C6 C7 1.36(2) .
C6 H6A 0.9300 .
C7 C8 1.38(2) .
C7 H7A 0.9300 .
C8 C9 1.37(2) .
C8 C11 1.48(2) .
C9 C10 1.38(2) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 N3 1.454(19) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
N3 C12 1.325(19) .
N3 C14 1.371(18) .
C12 N4 1.36(2) .
C12 H12A 0.9300 .
N4 C13 1.355(19) .
C13 C14 1.34(2) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
N5 C15 1.35(2) .
N5 C17 1.363(18) .
C15 N6 1.317(17) .
C15 H15A 0.9300 .
N6 C16 1.354(19) .
N6 C18 1.480(19) .
C16 C17 1.34(2) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.53(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C24 1.35(2) .
C19 C20 1.39(2) .
C20 C21 1.37(2) .
C20 H20A 0.9300 .
C21 C22 1.37(2) .
C21 H21A 0.9300 .
C22 C23 1.39(2) .
C22 C25 1.52(2) .
C23 C24 1.40(2) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 N7 1.46(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
N7 C26 1.299(19) .
N7 C28 1.36(2) .
C26 N8 1.28(3) .
C26 H26A 0.9300 .
N8 C27 1.41(3) .
C27 C28 1.39(3) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
