#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302441.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_4302441
loop_
_publ_author_name
'Bao-xia Dong'
'Qiang Xu'
_publ_section_title
;
Investigation of Flexible Organic Ligands in the Molybdate System: Delicate
Influence of a Peripheral Cluster Environment on the Isopolymolybdate
Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5861
_journal_page_last               5873
_journal_paper_doi               10.1021/ic900128t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C48 H48 Cu4 Mo8 N24 O27'
_chemical_formula_weight         2414.83
_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                104.36(3)
_cell_angle_beta                 91.70(3)
_cell_angle_gamma                109.63(3)
_cell_formula_units_Z            2
_cell_length_a                   11.900(2)
_cell_length_b                   13.700(3)
_cell_length_c                   23.640(5)
_cell_measurement_reflns_used    12290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.06
_cell_volume                     3489.6(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.674
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         6.488
_refine_diff_density_min         -5.091
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0583
_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)+(0.1175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                8354
_reflns_number_total             11872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900128t_si_002_06.cif
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3489.6(12)
_cod_database_code               4302441
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.15243(8) 0.51323(7) 0.51554(4) 0.0231(2) Uani 1 1 d . . .
Mo2 Mo -0.06736(9) 0.46219(8) 0.34510(4) 0.0316(2) Uani 1 1 d . . .
Mo3 Mo 0.01524(9) 0.69571(7) 0.58465(4) 0.0294(2) Uani 1 1 d . . .
Mo4 Mo 0.10444(9) 0.67100(7) 0.44721(4) 0.0297(2) Uani 1 1 d . . .
Mo5 Mo 0.68318(8) 0.93424(7) 0.88518(4) 0.0281(2) Uani 1 1 d . . .
Mo6 Mo 0.71403(8) 1.18578(7) 0.99890(4) 0.0244(2) Uani 1 1 d . . .
Mo7 Mo 0.44858(8) 1.00149(7) 0.93224(4) 0.0207(2) Uani 1 1 d . . .
Mo8 Mo 0.54516(9) 1.26153(7) 1.09287(4) 0.0285(2) Uani 1 1 d . . .
Cu1 Cu 0.43338(19) 0.51152(12) 0.57320(9) 0.0599(5) Uani 1 1 d . . .
Cu2 Cu 0.90104(19) 2.02785(11) 1.07890(8) 0.0573(5) Uani 1 1 d . . .
Cu3 Cu -0.17597(15) 0.70793(14) 0.72316(9) 0.0566(5) Uani 1 1 d . . .
Cu4 Cu 0.5000 1.5000 1.0000 0.0864(10) Uiso 1 2 d S . .
Cu5 Cu 1.0000 1.0000 0.5000 0.0695(8) Uani 1 2 d S . .
O1 O 0.2743(7) 0.5124(7) 0.4797(4) 0.0388(19) Uani 1 1 d . . .
O1W O 0.3016(10) 0.7970(8) 0.7735(4) 0.067(3) Uani 1 1 d . . .
O2 O 0.2032(6) 0.5297(6) 0.5888(3) 0.0288(16) Uani 1 1 d . . .
O3 O 0.0269(6) 0.4902(5) 0.4423(3) 0.0240(15) Uani 1 1 d . . .
O4 O -0.0185(7) 0.6142(6) 0.3822(3) 0.0334(18) Uani 1 1 d . . .
O5 O 0.0588(7) 0.3600(5) 0.4979(3) 0.0280(16) Uani 1 1 d . . .
O6 O -0.1113(8) 0.6861(7) 0.6170(4) 0.047(2) Uani 1 1 d . . .
O7 O 0.1592(7) 0.6584(5) 0.5252(3) 0.0304(17) Uani 1 1 d . . .
O8 O 0.0589(8) 0.4599(8) 0.3143(4) 0.048(2) Uani 1 1 d . . .
O9 O 0.2267(8) 0.6632(7) 0.4145(4) 0.049(2) Uani 1 1 d . . .
O10 O -0.1151(7) 0.3221(6) 0.3579(3) 0.0343(18) Uani 1 1 d . . .
O11 O 0.0812(9) 0.8281(7) 0.5911(4) 0.052(2) Uani 1 1 d . . .
O12 O 0.1188(8) 0.8020(7) 0.4651(4) 0.050(2) Uani 1 1 d . . .
O13 O -0.1717(9) 0.4429(8) 0.2889(4) 0.054(2) Uani 1 1 d . . .
O14 O 0.4337(7) 1.0769(6) 0.8860(3) 0.0311(17) Uani 1 1 d . . .
O15 O 0.3051(6) 0.9480(6) 0.9497(3) 0.0264(16) Uani 1 1 d . . .
O16 O 0.4709(6) 0.8822(5) 0.8816(3) 0.0254(15) Uani 1 1 d . . .
O17 O 0.6983(7) 1.2704(6) 0.9606(4) 0.0357(19) Uani 1 1 d . . .
O18 O 0.5245(7) 1.3297(6) 1.0448(4) 0.0344(18) Uani 1 1 d . . .
O19 O 0.5228(6) 1.1069(5) 1.0067(3) 0.0236(15) Uani 1 1 d . . .
O20 O 0.6990(6) 1.2582(5) 1.0753(3) 0.0270(16) Uani 1 1 d . . .
O21 O 0.6306(7) 0.8071(6) 0.9056(4) 0.040(2) Uani 1 1 d . . .
O22 O 0.5791(9) 1.3508(7) 1.1594(4) 0.053(2) Uani 1 1 d . . .
O23 O 0.8340(8) 0.9780(7) 0.9038(4) 0.047(2) Uani 1 1 d . . .
O24 O 0.6635(8) 0.9161(7) 0.8114(4) 0.047(2) Uani 1 1 d . . .
O25 O 0.8608(7) 1.2020(6) 1.0020(4) 0.0343(18) Uani 1 1 d . . .
O26 O 0.6464(6) 1.0528(6) 0.9317(3) 0.0300(17) Uani 1 1 d . . .
N1 N 0.3854(11) 1.3631(8) 0.5439(5) 0.050(3) Uani 1 1 d . . .
N2 N 0.2682(11) 1.1898(8) 0.5206(5) 0.052(3) Uani 1 1 d . . .
N3 N 0.3880(11) 1.2007(8) 0.5215(4) 0.040(3) Uani 1 1 d . . .
N4 N 0.5026(10) 0.6591(8) 0.6105(5) 0.045(3) Uani 1 1 d . . .
N5 N 0.6381(11) 0.8221(9) 0.6435(6) 0.058(3) Uani 1 1 d . . .
N6 N 0.5315(9) 0.8210(8) 0.6587(5) 0.040(2) Uani 1 1 d . . .
N7 N 0.8436(10) 1.8784(7) 1.0509(4) 0.038(2) Uani 1 1 d . . .
N8 N 0.7289(9) 1.7078(7) 1.0146(5) 0.041(2) Uani 1 1 d . . .
N9 N 0.8425(8) 1.7167(7) 1.0255(4) 0.032(2) Uani 1 1 d . . .
N10 N 0.9826(9) 2.1745(7) 1.1118(4) 0.033(2) Uani 1 1 d . . .
N11 N 1.1281(10) 2.3324(9) 1.1346(6) 0.051(3) Uani 1 1 d . . .
N12 N 1.0267(9) 2.3444(7) 1.1537(4) 0.032(2) Uani 1 1 d . . .
N13 N -0.0541(8) 0.8434(7) 0.7484(4) 0.036(2) Uani 1 1 d . . .
N14 N 0.1138(8) 0.9768(7) 0.7721(4) 0.034(2) Uani 1 1 d . . .
N15 N 0.0304(9) 1.0158(8) 0.7936(5) 0.044(3) Uani 1 1 d . . .
N16 N -0.3161(9) 0.5876(7) 0.7119(4) 0.037(2) Uani 1 1 d . . .
N17 N -0.4532(8) 0.4245(8) 0.6697(5) 0.038(2) Uani 1 1 d . . .
N18 N -0.5011(8) 0.4838(7) 0.7098(4) 0.035(2) Uani 1 1 d . . .
N19 N 0.5484(10) 1.4480(9) 0.9272(5) 0.046(3) Uani 1 1 d . . .
N20 N 0.5753(8) 1.3408(6) 0.8505(4) 0.0261(19) Uani 1 1 d . . .
N21 N 0.6148(9) 1.4394(7) 0.8398(5) 0.039(2) Uani 1 1 d . . .
N22 N 0.9827(11) 1.0406(9) 0.5788(5) 0.050(3) Uani 1 1 d . . .
N23 N 0.9864(8) 1.1346(8) 0.6676(4) 0.035(2) Uani 1 1 d . . .
N24 N 0.9289(12) 1.0336(9) 0.6682(5) 0.061(3) Uani 1 1 d . . .
C1 C 0.2726(14) 1.2908(11) 0.5364(7) 0.056(4) Uani 1 1 d . . .
H1A H 0.2050 1.3099 0.5419 0.067 Uiso 1 1 calc R . .
C2 C 0.4556(13) 1.3038(11) 0.5350(6) 0.048(3) Uani 1 1 d . . .
H2A H 0.5391 1.3309 0.5379 0.058 Uiso 1 1 calc R . .
C3 C 0.4267(19) 1.1101(14) 0.5069(6) 0.074(5) Uani 1 1 d . . .
H3A H 0.5034 1.1314 0.4916 0.089 Uiso 1 1 calc R . .
H3B H 0.3692 1.0535 0.4758 0.089 Uiso 1 1 calc R . .
C4 C 0.4398(14) 1.0653(9) 0.5578(6) 0.047(3) Uani 1 1 d . . .
C5 C 0.5476(14) 1.1065(9) 0.5923(6) 0.052(4) Uani 1 1 d . . .
H5A H 0.6053 1.1681 0.5871 0.062 Uiso 1 1 calc R . .
C6 C 0.5766(14) 1.0611(9) 0.6350(7) 0.052(4) Uani 1 1 d . . .
H6A H 0.6531 1.0878 0.6558 0.062 Uiso 1 1 calc R . .
C7 C 0.4862(12) 0.9749(9) 0.6448(5) 0.039(3) Uani 1 1 d . . .
C8 C 0.3721(12) 0.9355(10) 0.6107(6) 0.045(3) Uani 1 1 d . . .
H8A H 0.3100 0.8788 0.6178 0.054 Uiso 1 1 calc R . .
C9 C 0.3535(12) 0.9788(10) 0.5689(6) 0.045(3) Uani 1 1 d . . .
H9A H 0.2789 0.9495 0.5460 0.054 Uiso 1 1 calc R . .
C10 C 0.5108(13) 0.9182(9) 0.6887(5) 0.043(3) Uani 1 1 d . . .
H10A H 0.5808 0.9662 0.7164 0.052 Uiso 1 1 calc R . .
H10B H 0.4427 0.9000 0.7106 0.052 Uiso 1 1 calc R . .
C11 C 0.4486(14) 0.7215(10) 0.6371(7) 0.056(4) Uani 1 1 d . . .
H11A H 0.3669 0.7013 0.6407 0.067 Uiso 1 1 calc R . .
C12 C 0.6163(15) 0.7223(12) 0.6131(7) 0.056(4) Uani 1 1 d . . .
H12A H 0.6744 0.6981 0.5954 0.067 Uiso 1 1 calc R . .
C13 C 0.9128(11) 1.8167(9) 1.0470(6) 0.039(3) Uani 1 1 d . . .
H13A H 0.9955 1.8413 1.0576 0.047 Uiso 1 1 calc R . .
C14 C 0.7299(11) 1.8058(8) 1.0329(5) 0.035(3) Uani 1 1 d . . .
H14A H 0.6613 1.8241 1.0336 0.042 Uiso 1 1 calc R . .
C15 C 0.8781(12) 1.6204(9) 1.0071(6) 0.040(3) Uani 1 1 d . . .
H15A H 0.8114 1.5618 0.9816 0.048 Uiso 1 1 calc R . .
H15B H 0.9449 1.6368 0.9841 0.048 Uiso 1 1 calc R . .
C16 C 0.9134(10) 2.5838(8) 1.0562(5) 0.028(2) Uani 1 1 d . . .
C17 C 1.0340(10) 2.5959(8) 1.0672(5) 0.028(2) Uani 1 1 d . . .
H17A H 1.0906 2.6318 1.0460 0.034 Uiso 1 1 calc R . .
C18 C 0.8340(12) 2.5329(9) 1.0898(6) 0.045(3) Uani 1 1 d . . .
H18A H 0.7538 2.5257 1.0833 0.053 Uiso 1 1 calc R . .
C19 C 0.8656(12) 2.4935(9) 1.1310(5) 0.040(3) Uani 1 1 d . . .
H19A H 0.8092 2.4614 1.1534 0.048 Uiso 1 1 calc R . .
C20 C 0.9860(12) 2.5010(8) 1.1401(5) 0.036(3) Uani 1 1 d . . .
C21 C 1.0699(10) 2.5547(8) 1.1096(5) 0.029(2) Uani 1 1 d . . .
H21A H 1.1503 2.5633 1.1171 0.034 Uiso 1 1 calc R . .
C22 C 1.0241(15) 2.4480(9) 1.1835(6) 0.051(4) Uani 1 1 d . . .
H22A H 1.1033 2.4938 1.2039 0.061 Uiso 1 1 calc R . .
H22B H 0.9683 2.4403 1.2125 0.061 Uiso 1 1 calc R . .
C23 C 1.0966(12) 2.2321(10) 1.1102(6) 0.045(3) Uani 1 1 d . . .
H23A H 1.1498 2.2011 1.0924 0.054 Uiso 1 1 calc R . .
C24 C 0.9413(11) 2.2497(9) 1.1398(5) 0.039(3) Uani 1 1 d . . .
H24A H 0.8627 2.2368 1.1483 0.046 Uiso 1 1 calc R . .
C25 C -0.0665(12) 0.9347(10) 0.7787(6) 0.047(3) Uani 1 1 d . . .
H25A H -0.1405 0.9385 0.7882 0.056 Uiso 1 1 calc R . .
C26 C 0.0628(10) 0.8724(9) 0.7444(6) 0.037(3) Uani 1 1 d . . .
H26A H 0.1023 0.8277 0.7255 0.044 Uiso 1 1 calc R . .
C27 C 0.2395(11) 1.0422(10) 0.7818(7) 0.053(4) Uani 1 1 d . . .
H27A H 0.2832 1.0013 0.7588 0.064 Uiso 1 1 calc R . .
H27B H 0.2687 1.0580 0.8230 0.064 Uiso 1 1 calc R . .
C28 C 0.2658(9) 1.1460(9) 0.7658(5) 0.033(3) Uani 1 1 d . . .
C29 C 0.2833(11) 1.2385(9) 0.8064(6) 0.039(3) Uani 1 1 d . . .
H29A H 0.2723 1.2386 0.8451 0.047 Uiso 1 1 calc R . .
C30 C 0.3188(10) 1.3370(9) 0.7905(6) 0.037(3) Uani 1 1 d . . .
H30A H 0.3329 1.4013 0.8193 0.044 Uiso 1 1 calc R . .
C31 C 0.3326(10) 1.3387(8) 0.7339(5) 0.033(3) Uani 1 1 d . . .
C32 C 0.3177(10) 1.2425(9) 0.6924(5) 0.035(3) Uani 1 1 d . . .
H32A H 0.3334 1.2430 0.6541 0.042 Uiso 1 1 calc R . .
C33 C 0.2800(10) 1.1461(10) 0.7070(5) 0.042(3) Uani 1 1 d . . .
H33A H 0.2640 1.0815 0.6781 0.050 Uiso 1 1 calc R . .
C34 C -0.6289(10) 0.4418(9) 0.7166(6) 0.036(3) Uani 1 1 d . . .
H34A H -0.6757 0.4303 0.6796 0.043 Uiso 1 1 calc R . .
H34B H -0.6471 0.4957 0.7461 0.043 Uiso 1 1 calc R . .
C35 C -0.4192(12) 0.5787(9) 0.7347(6) 0.044(3) Uani 1 1 d . . .
H35A H -0.4313 0.6322 0.7641 0.053 Uiso 1 1 calc R . .
C36 C -0.3433(12) 0.4911(10) 0.6726(6) 0.047(3) Uani 1 1 d . . .
H36A H -0.2880 0.4729 0.6492 0.056 Uiso 1 1 calc R . .
C37 C 0.5389(10) 1.3475(10) 0.9012(6) 0.037(3) Uani 1 1 d . . .
H37A H 0.5098 1.2901 0.9176 0.044 Uiso 1 1 calc R . .
C38 C 0.5977(13) 1.5008(10) 0.8864(6) 0.049(3) Uani 1 1 d . . .
H38A H 0.6169 1.5746 0.8923 0.059 Uiso 1 1 calc R . .
C39 C 0.5671(10) 1.2445(9) 0.8041(6) 0.040(3) Uani 1 1 d . . .
H39A H 0.5155 1.2392 0.7700 0.048 Uiso 1 1 calc R . .
H39B H 0.5296 1.1814 0.8178 0.048 Uiso 1 1 calc R . .
C40 C 0.6859(10) 1.2437(8) 0.7856(5) 0.031(3) Uani 1 1 d . . .
C41 C 0.7465(12) 1.1909(9) 0.8087(5) 0.039(3) Uani 1 1 d . . .
H41A H 0.7163 1.1587 0.8380 0.047 Uiso 1 1 calc R . .
C42 C 0.8520(11) 1.1854(10) 0.7887(5) 0.038(3) Uani 1 1 d . . .
H42A H 0.8928 1.1497 0.8050 0.045 Uiso 1 1 calc R . .
C43 C 0.8984(10) 1.2313(8) 0.7452(5) 0.030(2) Uani 1 1 d . . .
C44 C 0.8382(10) 1.2852(8) 0.7224(5) 0.029(2) Uani 1 1 d . . .
H44A H 0.8695 1.3183 0.6936 0.035 Uiso 1 1 calc R . .
C45 C 0.7314(10) 1.2907(9) 0.7418(5) 0.031(2) Uani 1 1 d . . .
H45A H 0.6903 1.3261 0.7255 0.037 Uiso 1 1 calc R . .
C46 C 1.0128(10) 1.2206(11) 0.7223(6) 0.043(3) Uani 1 1 d . . .
H46A H 1.0621 1.2882 0.7156 0.051 Uiso 1 1 calc R . .
H46B H 1.0582 1.2055 0.7517 0.051 Uiso 1 1 calc R . .
C47 C 1.0225(11) 1.1386(11) 0.6163(5) 0.040(3) Uani 1 1 d . . .
H47A H 1.0694 1.2010 0.6072 0.048 Uiso 1 1 calc R . .
C48 C 0.9277(17) 0.9790(12) 0.6140(7) 0.075(5) Uani 1 1 d . . .
H48A H 0.8923 0.9043 0.6008 0.090 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'
H H 0.0000 0.0000 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 103.7(4) . . ?
O1 Mo1 O7 101.6(4) . . ?
O2 Mo1 O7 96.7(3) . . ?
O1 Mo1 O5 101.7(4) . . ?
O2 Mo1 O5 96.2(3) . . ?
O7 Mo1 O5 149.7(3) . . ?
O1 Mo1 O3 99.2(3) . . ?
O2 Mo1 O3 157.1(3) . . ?
O7 Mo1 O3 79.5(3) . . ?
O5 Mo1 O3 78.0(3) . . ?
O1 Mo1 O3 175.3(3) . 2_566 ?
O2 Mo1 O3 81.0(3) . 2_566 ?
O7 Mo1 O3 78.5(3) . 2_566 ?
O5 Mo1 O3 76.7(3) . 2_566 ?
O3 Mo1 O3 76.1(3) . 2_566 ?
O1 Mo1 Mo4 90.4(3) . . ?
O2 Mo1 Mo4 133.5(2) . . ?
O7 Mo1 Mo4 36.7(2) . . ?
O5 Mo1 Mo4 124.4(2) . . ?
O3 Mo1 Mo4 46.45(18) . . ?
O3 Mo1 Mo4 86.89(16) 2_566 . ?
O1 Mo1 Mo3 90.3(3) . 2_566 ?
O2 Mo1 Mo3 131.3(2) . 2_566 ?
O7 Mo1 Mo3 126.2(2) . 2_566 ?
O5 Mo1 Mo3 35.1(2) . 2_566 ?
O3 Mo1 Mo3 46.71(18) . 2_566 ?
O3 Mo1 Mo3 85.95(17) 2_566 2_566 ?
Mo4 Mo1 Mo3 91.88(4) . 2_566 ?
O8 Mo2 O13 106.1(5) . . ?
O8 Mo2 O10 97.4(4) . . ?
O13 Mo2 O10 101.8(4) . . ?
O8 Mo2 O4 99.2(4) . . ?
O13 Mo2 O4 102.7(4) . . ?
O10 Mo2 O4 145.1(3) . . ?
O8 Mo2 O2 163.0(3) . 2_566 ?
O13 Mo2 O2 90.9(4) . 2_566 ?
O10 Mo2 O2 77.7(3) . 2_566 ?
O4 Mo2 O2 77.5(3) . 2_566 ?
O8 Mo2 O3 92.4(3) . . ?
O13 Mo2 O3 161.5(4) . . ?
O10 Mo2 O3 74.8(3) . . ?
O4 Mo2 O3 74.1(3) . . ?
O2 Mo2 O3 70.6(2) 2_566 . ?
O11 Mo3 O6 104.3(5) . . ?
O11 Mo3 O10 100.9(4) . 2_566 ?
O6 Mo3 O10 102.0(4) . 2_566 ?
O11 Mo3 O5 101.9(4) . 2_566 ?
O6 Mo3 O5 98.3(4) . 2_566 ?
O10 Mo3 O5 144.6(3) 2_566 2_566 ?
O11 Mo3 O3 161.8(4) . 2_566 ?
O6 Mo3 O3 93.8(4) . 2_566 ?
O10 Mo3 O3 77.0(3) 2_566 2_566 ?
O5 Mo3 O3 72.9(2) 2_566 2_566 ?
O11 Mo3 O7 90.4(4) . . ?
O6 Mo3 O7 163.8(4) . . ?
O10 Mo3 O7 81.4(3) 2_566 . ?
O5 Mo3 O7 71.6(3) 2_566 . ?
O3 Mo3 O7 71.3(2) 2_566 . ?
O11 Mo3 Mo1 136.5(3) . 2_566 ?
O6 Mo3 Mo1 85.4(3) . 2_566 ?
O10 Mo3 Mo1 118.8(2) 2_566 2_566 ?
O5 Mo3 Mo1 34.7(2) 2_566 2_566 ?
O3 Mo3 Mo1 41.83(16) 2_566 2_566 ?
O7 Mo3 Mo1 79.18(18) . 2_566 ?
O12 Mo4 O9 106.3(4) . . ?
O12 Mo4 O4 100.4(4) . . ?
O9 Mo4 O4 102.3(4) . . ?
O12 Mo4 O7 100.6(4) . . ?
O9 Mo4 O7 96.8(4) . . ?
O4 Mo4 O7 146.2(3) . . ?
O12 Mo4 O3 159.0(4) . . ?
O9 Mo4 O3 94.5(3) . . ?
O4 Mo4 O3 77.0(3) . . ?
O7 Mo4 O3 73.9(3) . . ?
O12 Mo4 O5 88.0(4) . 2_566 ?
O9 Mo4 O5 163.0(3) . 2_566 ?
O4 Mo4 O5 83.4(3) . 2_566 ?
O7 Mo4 O5 71.2(3) . 2_566 ?
O3 Mo4 O5 71.0(2) . 2_566 ?
O12 Mo4 Mo1 135.5(3) . . ?
O9 Mo4 Mo1 85.1(3) . . ?
O4 Mo4 Mo1 119.3(2) . . ?
O7 Mo4 Mo1 34.9(2) . . ?
O3 Mo4 Mo1 42.32(16) . . ?
O5 Mo4 Mo1 78.29(17) 2_566 . ?
O23 Mo5 O24 105.3(5) . . ?
O23 Mo5 O21 102.6(4) . . ?
O24 Mo5 O21 112.8(4) . . ?
O23 Mo5 O26 100.9(4) . . ?
O24 Mo5 O26 115.0(4) . . ?
O21 Mo5 O26 117.8(3) . . ?
O23 Mo5 O16 167.5(4) . . ?
O24 Mo5 O16 87.1(4) . . ?
O21 Mo5 O16 73.5(3) . . ?
O26 Mo5 O16 71.5(3) . . ?
O25 Mo6 O17 104.8(4) . . ?
O25 Mo6 O20 103.5(4) . . ?
O17 Mo6 O20 101.1(3) . . ?
O25 Mo6 O26 100.2(3) . . ?
O17 Mo6 O26 95.2(4) . . ?
O20 Mo6 O26 146.6(3) . . ?
O25 Mo6 O19 156.2(3) . . ?
O17 Mo6 O19 98.2(3) . . ?
O20 Mo6 O19 77.1(3) . . ?
O26 Mo6 O19 71.8(3) . . ?
O25 Mo6 O15 86.0(3) . 2_677 ?
O17 Mo6 O15 168.9(3) . 2_677 ?
O20 Mo6 O15 78.1(3) . 2_677 ?
O26 Mo6 O15 80.4(3) . 2_677 ?
O19 Mo6 O15 70.8(2) . 2_677 ?
O14 Mo7 O15 103.9(3) . . ?
O14 Mo7 O16 103.4(3) . . ?
O15 Mo7 O16 103.2(3) . . ?
O14 Mo7 O19 104.5(3) . . ?
O15 Mo7 O19 99.4(3) . . ?
O16 Mo7 O19 138.4(3) . . ?
O14 Mo7 O26 92.7(3) . . ?
O15 Mo7 O26 163.0(3) . . ?
O16 Mo7 O26 76.0(3) . . ?
O19 Mo7 O26 72.5(3) . . ?
O14 Mo7 O19 176.7(3) . 2_677 ?
O15 Mo7 O19 78.6(3) . 2_677 ?
O16 Mo7 O19 73.9(3) . 2_677 ?
O19 Mo7 O19 77.0(3) . 2_677 ?
O26 Mo7 O19 84.9(2) . 2_677 ?
O22 Mo8 O18 105.6(4) . . ?
O22 Mo8 O20 101.8(4) . . ?
O18 Mo8 O20 98.1(3) . . ?
O22 Mo8 O21 98.6(4) . 2_677 ?
O18 Mo8 O21 92.9(3) . 2_677 ?
O20 Mo8 O21 153.3(3) . 2_677 ?
O22 Mo8 O16 99.6(4) . 2_677 ?
O18 Mo8 O16 153.8(3) . 2_677 ?
O20 Mo8 O16 83.5(3) . 2_677 ?
O21 Mo8 O16 76.1(3) 2_677 2_677 ?
O22 Mo8 O19 165.4(4) . . ?
O18 Mo8 O19 87.8(3) . . ?
O20 Mo8 O19 69.9(3) . . ?
O21 Mo8 O19 86.3(3) 2_677 . ?
O16 Mo8 O19 68.0(2) 2_677 . ?
N1 Cu1 N4 170.3(5) 1_545 . ?
N10 Cu2 N7 170.0(5) . . ?
N16 Cu3 N13 166.3(5) . . ?
N19 Cu4 N19 180.0(4) 2_687 . ?
N22 Cu5 N22 180.000(4) . 2_776 ?
Mo1 O2 Mo2 116.2(3) . 2_566 ?
Mo1 O3 Mo4 91.2(2) . . ?
Mo1 O3 Mo3 91.5(2) . 2_566 ?
Mo4 O3 Mo3 163.0(3) . 2_566 ?
Mo1 O3 Mo1 103.9(3) . 2_566 ?
Mo4 O3 Mo1 98.5(3) . 2_566 ?
Mo3 O3 Mo1 97.1(2) 2_566 2_566 ?
Mo1 O3 Mo2 163.9(3) . . ?
Mo4 O3 Mo2 87.0(2) . . ?
Mo3 O3 Mo2 85.8(2) 2_566 . ?
Mo1 O3 Mo2 92.2(2) 2_566 . ?
Mo4 O4 Mo2 116.3(4) . . ?
Mo1 O5 Mo3 110.2(3) . 2_566 ?
Mo1 O5 Mo4 111.0(3) . 2_566 ?
Mo3 O5 Mo4 104.6(3) 2_566 2_566 ?
Mo1 O7 Mo4 108.4(3) . . ?
Mo1 O7 Mo3 110.9(3) . . ?
Mo4 O7 Mo3 103.1(3) . . ?
Mo3 O10 Mo2 116.2(4) 2_566 . ?
Mo7 O15 Mo6 112.8(3) . 2_677 ?
Mo7 O16 Mo8 122.4(3) . 2_677 ?
Mo7 O16 Mo5 103.8(3) . . ?
Mo8 O16 Mo5 92.5(3) 2_677 . ?
Mo7 O19 Mo6 107.7(3) . . ?
Mo7 O19 Mo7 103.0(3) . 2_677 ?
Mo6 O19 Mo7 96.9(3) . 2_677 ?
Mo7 O19 Mo8 156.2(3) . . ?
Mo6 O19 Mo8 87.7(2) . . ?
Mo7 O19 Mo8 92.6(2) 2_677 . ?
Mo6 O20 Mo8 118.6(4) . . ?
Mo5 O21 Mo8 117.8(4) . 2_677 ?
Mo5 O26 Mo6 142.6(4) . . ?
Mo5 O26 Mo7 108.5(3) . . ?
Mo6 O26 Mo7 104.9(3) . . ?
C2 N1 C1 104.7(11) . . ?
C2 N1 Cu1 127.4(10) . 1_565 ?
C1 N1 Cu1 127.1(10) . 1_565 ?
C1 N2 N3 103.1(11) . . ?
C2 N3 N2 109.7(10) . . ?
C2 N3 C3 127.6(14) . . ?
N2 N3 C3 122.7(13) . . ?
C11 N4 C12 105.7(12) . . ?
C11 N4 Cu1 127.0(10) . . ?
C12 N4 Cu1 127.2(10) . . ?
C12 N5 N6 103.3(12) . . ?
N5 N6 C11 110.1(12) . . ?
N5 N6 C10 122.4(10) . . ?
C11 N6 C10 127.2(12) . . ?
C13 N7 C14 104.1(9) . . ?
C13 N7 Cu2 124.6(9) . . ?
C14 N7 Cu2 131.2(8) . . ?
C14 N8 N9 104.6(10) . . ?
C13 N9 N8 111.8(9) . . ?
C13 N9 C15 127.6(10) . . ?
N8 N9 C15 120.2(9) . . ?
C24 N10 C23 101.9(10) . . ?
C24 N10 Cu2 129.5(9) . . ?
C23 N10 Cu2 128.5(9) . . ?
C23 N11 N12 103.8(10) . . ?
C24 N12 N11 108.4(10) . . ?
C24 N12 C22 130.3(12) . . ?
N11 N12 C22 121.3(11) . . ?
C26 N13 C25 103.5(10) . . ?
C26 N13 Cu3 130.3(9) . . ?
C25 N13 Cu3 126.1(8) . . ?
C26 N14 N15 109.9(9) . . ?
C26 N14 C27 128.0(11) . . ?
N15 N14 C27 122.0(11) . . ?
C25 N15 N14 103.8(10) . . ?
C35 N16 C36 102.3(10) . . ?
C35 N16 Cu3 129.5(8) . . ?
C36 N16 Cu3 127.8(9) . . ?
C36 N17 N18 102.5(10) . . ?
C35 N18 N17 109.7(10) . . ?
C35 N18 C34 129.8(11) . . ?
N17 N18 C34 120.3(9) . . ?
C37 N19 C38 102.2(10) . . ?
C37 N19 Cu4 127.6(10) . . ?
C38 N19 Cu4 130.2(9) . . ?
C37 N20 N21 110.7(9) . . ?
C37 N20 C39 128.9(10) . . ?
N21 N20 C39 119.9(9) . . ?
C38 N21 N20 102.8(9) . . ?
C47 N22 C48 101.7(11) . . ?
C47 N22 Cu5 128.8(9) . . ?
C48 N22 Cu5 129.6(10) . . ?
C47 N23 N24 110.9(10) . . ?
C47 N23 C46 129.5(11) . . ?
N24 N23 C46 119.2(10) . . ?
C48 N24 N23 102.8(12) . . ?
N2 C1 N1 113.1(14) . . ?
N2 C1 H1A 123.5 . . ?
N1 C1 H1A 123.5 . . ?
N3 C2 N1 109.4(12) . . ?
N3 C2 H2A 125.3 . . ?
N1 C2 H2A 125.3 . . ?
N3 C3 C4 114.1(11) . . ?
N3 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N3 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C9 117.2(12) . . ?
C5 C4 C3 118.4(14) . . ?
C9 C4 C3 124.1(15) . . ?
C4 C5 C6 123.6(13) . . ?
C4 C5 H5A 118.2 . . ?
C6 C5 H5A 118.2 . . ?
C7 C6 C5 116.8(14) . . ?
C7 C6 H6A 121.6 . . ?
C5 C6 H6A 121.6 . . ?
C6 C7 C8 119.3(12) . . ?
C6 C7 C10 120.3(13) . . ?
C8 C7 C10 120.2(11) . . ?
C9 C8 C7 120.4(12) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C4 122.5(13) . . ?
C8 C9 H9A 118.7 . . ?
C4 C9 H9A 118.7 . . ?
N6 C10 C7 110.6(10) . . ?
N6 C10 H10A 109.5 . . ?
C7 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N4 C11 N6 107.9(13) . . ?
N4 C11 H11A 126.0 . . ?
N6 C11 H11A 126.0 . . ?
N5 C12 N4 112.9(14) . . ?
N5 C12 H12A 123.5 . . ?
N4 C12 H12A 123.5 . . ?
N9 C13 N7 107.5(10) . . ?
N9 C13 H13A 126.2 . . ?
N7 C13 H13A 126.2 . . ?
N8 C14 N7 111.7(11) . . ?
N8 C14 H14A 124.2 . . ?
N7 C14 H14A 124.2 . . ?
C16 C15 N9 114.4(10) 1_545 . ?
C16 C15 H15A 108.7 1_545 . ?
N9 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 1_545 . ?
N9 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C18 C16 C17 117.6(11) . . ?
C18 C16 C15 124.1(12) . 1_565 ?
C17 C16 C15 118.2(10) . 1_565 ?
C21 C17 C16 120.4(10) . . ?
C21 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C16 123.5(12) . . ?
C19 C18 H18A 118.2 . . ?
C16 C18 H18A 118.2 . . ?
C18 C19 C20 118.9(11) . . ?
C18 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 . . ?
C21 C20 C19 120.1(11) . . ?
C21 C20 C22 119.3(12) . . ?
C19 C20 C22 120.6(12) . . ?
C20 C21 C17 119.4(11) . . ?
C20 C21 H21A 120.3 . . ?
C17 C21 H21A 120.3 . . ?
N12 C22 C20 111.2(10) . . ?
N12 C22 H22A 109.4 . . ?
C20 C22 H22A 109.4 . . ?
N12 C22 H22B 109.4 . . ?
C20 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N11 C23 N10 115.4(12) . . ?
N11 C23 H23A 122.3 . . ?
N10 C23 H23A 122.3 . . ?
N12 C24 N10 110.5(11) . . ?
N12 C24 H24A 124.8 . . ?
N10 C24 H24A 124.8 . . ?
N15 C25 N13 114.8(12) . . ?
N15 C25 H25A 122.6 . . ?
N13 C25 H25A 122.6 . . ?
N13 C26 N14 108.0(11) . . ?
N13 C26 H26A 126.0 . . ?
N14 C26 H26A 126.0 . . ?
N14 C27 C28 113.7(10) . . ?
N14 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
N14 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C33 119.7(11) . . ?
C29 C28 C27 121.7(12) . . ?
C33 C28 C27 118.5(12) . . ?
C28 C29 C30 120.2(11) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 121.0(11) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 118.3(11) . . ?
C30 C31 C34 121.7(10) . 1_665 ?
C32 C31 C34 119.8(11) . 1_665 ?
C33 C32 C31 121.0(11) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C28 119.6(11) . . ?
C32 C33 H33A 120.2 . . ?
C28 C33 H33A 120.2 . . ?
N18 C34 C31 114.3(9) . 1_445 ?
N18 C34 H34A 108.7 . . ?
C31 C34 H34A 108.7 1_445 . ?
N18 C34 H34B 108.7 . . ?
C31 C34 H34B 108.7 1_445 . ?
H34A C34 H34B 107.6 . . ?
N18 C35 N16 110.4(11) . . ?
N18 C35 H35A 124.8 . . ?
N16 C35 H35A 124.8 . . ?
N17 C36 N16 115.2(12) . . ?
N17 C36 H36A 122.4 . . ?
N16 C36 H36A 122.4 . . ?
N20 C37 N19 110.4(11) . . ?
N20 C37 H37A 124.8 . . ?
N19 C37 H37A 124.8 . . ?
N21 C38 N19 113.9(10) . . ?
N21 C38 H38A 123.1 . . ?
N19 C38 H38A 123.1 . . ?
N20 C39 C40 113.7(9) . . ?
N20 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
N20 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C41 C40 C45 119.4(11) . . ?
C41 C40 C39 120.7(11) . . ?
C45 C40 C39 119.7(10) . . ?
C40 C41 C42 120.1(10) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C43 C42 C41 121.3(10) . . ?
C43 C42 H42A 119.3 . . ?
C41 C42 H42A 119.3 . . ?
C44 C43 C42 118.6(10) . . ?
C44 C43 C46 121.1(10) . . ?
C42 C43 C46 120.4(10) . . ?
C43 C44 C45 120.7(9) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C40 C45 C44 119.9(10) . . ?
C40 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
N23 C46 C43 111.5(9) . . ?
N23 C46 H46A 109.3 . . ?
C43 C46 H46A 109.3 . . ?
N23 C46 H46B 109.3 . . ?
C43 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
N23 C47 N22 110.2(11) . . ?
N23 C47 H47A 124.9 . . ?
N22 C47 H47A 124.9 . . ?
N24 C48 N22 114.3(13) . . ?
N24 C48 H48A 122.9 . . ?
N22 C48 H48A 122.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.703(8) . ?
Mo1 O2 1.751(7) . ?
Mo1 O7 1.918(7) . ?
Mo1 O5 1.947(7) . ?
Mo1 O3 2.142(7) . ?
Mo1 O3 2.373(7) 2_566 ?
Mo1 Mo4 3.1801(14) . ?
Mo1 Mo3 3.210(2) 2_566 ?
Mo2 O8 1.695(9) . ?
Mo2 O13 1.699(9) . ?
Mo2 O10 1.914(8) . ?
Mo2 O4 1.922(7) . ?
Mo2 O2 2.292(8) 2_566 ?
Mo2 O3 2.410(7) . ?
Mo3 O11 1.681(8) . ?
Mo3 O6 1.689(8) . ?
Mo3 O10 1.892(8) 2_566 ?
Mo3 O5 1.967(7) 2_566 ?
Mo3 O3 2.337(7) 2_566 ?
Mo3 O7 2.356(8) . ?
Mo3 Mo1 3.210(2) 2_566 ?
Mo4 O12 1.687(8) . ?
Mo4 O9 1.690(9) . ?
Mo4 O4 1.901(7) . ?
Mo4 O7 2.003(7) . ?
Mo4 O3 2.306(7) . ?
Mo4 O5 2.347(7) 2_566 ?
Mo5 O23 1.695(9) . ?
Mo5 O24 1.696(8) . ?
Mo5 O21 1.833(7) . ?
Mo5 O26 1.913(7) . ?
Mo5 O16 2.376(7) . ?
Mo6 O25 1.682(8) . ?
Mo6 O17 1.690(7) . ?
Mo6 O20 1.878(7) . ?
Mo6 O26 1.999(8) . ?
Mo6 O19 2.203(7) . ?
Mo6 O15 2.394(7) 2_677 ?
Mo7 O14 1.722(7) . ?
Mo7 O15 1.724(7) . ?
Mo7 O16 1.875(7) . ?
Mo7 O19 1.938(7) . ?
Mo7 O26 2.220(7) . ?
Mo7 O19 2.403(7) 2_677 ?
Mo8 O22 1.676(9) . ?
Mo8 O18 1.700(7) . ?
Mo8 O20 1.903(7) . ?
Mo8 O21 1.990(8) 2_677 ?
Mo8 O16 2.151(7) 2_677 ?
Mo8 O19 2.481(7) . ?
Cu1 N1 1.854(10) 1_545 ?
Cu1 N4 1.870(10) . ?
Cu2 N10 1.858(9) . ?
Cu2 N7 1.860(9) . ?
Cu3 N16 1.865(9) . ?
Cu3 N13 1.870(9) . ?
Cu4 N19 1.879(10) 2_687 ?
Cu4 N19 1.879(10) . ?
Cu5 N22 1.847(11) . ?
Cu5 N22 1.847(11) 2_776 ?
O2 Mo2 2.292(7) 2_566 ?
O3 Mo3 2.337(7) 2_566 ?
O3 Mo1 2.373(7) 2_566 ?
O5 Mo3 1.967(7) 2_566 ?
O5 Mo4 2.347(7) 2_566 ?
O10 Mo3 1.892(8) 2_566 ?
O15 Mo6 2.394(7) 2_677 ?
O16 Mo8 2.151(7) 2_677 ?
O19 Mo7 2.403(7) 2_677 ?
O21 Mo8 1.990(8) 2_677 ?
N1 C2 1.336(16) . ?
N1 C1 1.349(18) . ?
N1 Cu1 1.854(10) 1_565 ?
N2 C1 1.323(17) . ?
N2 N3 1.382(16) . ?
N3 C2 1.320(17) . ?
N3 C3 1.432(16) . ?
N4 C11 1.290(18) . ?
N4 C12 1.329(18) . ?
N5 C12 1.310(18) . ?
N5 N6 1.325(16) . ?
N6 C11 1.347(16) . ?
N6 C10 1.449(16) . ?
N7 C13 1.354(14) . ?
N7 C14 1.361(15) . ?
N8 C14 1.301(14) . ?
N8 N9 1.328(13) . ?
N9 C13 1.302(15) . ?
N9 C15 1.487(13) . ?
N10 C24 1.327(15) . ?
N10 C23 1.329(16) . ?
N11 C23 1.268(16) . ?
N11 N12 1.349(15) . ?
N12 C24 1.306(15) . ?
N12 C22 1.430(14) . ?
N13 C26 1.325(14) . ?
N13 C25 1.337(17) . ?
N14 C26 1.331(15) . ?
N14 N15 1.334(14) . ?
N14 C27 1.439(14) . ?
N15 C25 1.269(16) . ?
N16 C35 1.336(16) . ?
N16 C36 1.341(16) . ?
N17 C36 1.307(16) . ?
N17 N18 1.359(14) . ?
N18 C35 1.312(15) . ?
N18 C34 1.464(14) . ?
N19 C37 1.325(15) . ?
N19 C38 1.375(17) . ?
N20 C37 1.279(14) . ?
N20 N21 1.364(12) . ?
N20 C39 1.465(14) . ?
N21 C38 1.279(17) . ?
N22 C47 1.330(17) . ?
N22 C48 1.357(19) . ?
N23 C47 1.307(15) . ?
N23 N24 1.326(14) . ?
N23 C46 1.460(15) . ?
N24 C48 1.311(18) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.508(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.36(2) . ?
C4 C9 1.371(19) . ?
C5 C6 1.401(19) . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(17) . ?
C6 H6A 0.9300 . ?
C7 C8 1.418(18) . ?
C7 C10 1.517(17) . ?
C8 C9 1.321(18) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.475(16) 1_545 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.374(16) . ?
C16 C17 1.397(15) . ?
C16 C15 1.475(16) 1_565 ?
C17 C21 1.386(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.326(18) . ?
C18 H18A 0.9300 . ?
C19 C20 1.407(18) . ?
C19 H19A 0.9300 . ?
C20 C21 1.369(16) . ?
C20 C22 1.532(17) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.495(15) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.333(16) . ?
C28 C33 1.407(17) . ?
C29 C30 1.421(16) . ?
C29 H29A 0.9300 . ?
C30 C31 1.357(17) . ?
C30 H30A 0.9300 . ?
C31 C32 1.387(16) . ?
C31 C34 1.495(15) 1_665 ?
C32 C33 1.379(16) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C31 1.495(15) 1_445 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.495(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.366(16) . ?
C40 C45 1.381(15) . ?
C41 C42 1.373(17) . ?
C41 H41A 0.9300 . ?
C42 C43 1.371(16) . ?
C42 H42A 0.9300 . ?
C43 C44 1.371(16) . ?
C43 C46 1.520(14) . ?
C44 C45 1.383(15) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
