#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305726.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_4305726
loop_
_publ_author_name
'Ya-Qian Lan'
'Shun-Li Li'
'Xin-Long Wang'
'Kui-Zhan Shao'
'Dong-Ying Du'
'Hong-Ying Zang'
'Zhong-Min Su'
_publ_section_title
;
Self-Assembly of Polyoxometalate-Based Metal Organic Frameworks Based on
Octamolybdates and Copper-Organic Units: from CuII, CuI,II to CuI via
Changing Organic Amine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8179
_journal_page_last               8187
_journal_paper_doi               10.1021/ic800702d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H56 Cu3 Mo8 N16 O26'
_chemical_formula_weight         2135.15
_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                97.3260(10)
_cell_angle_beta                 111.837(2)
_cell_angle_gamma                113.946(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2270(16)
_cell_length_b                   12.5960(17)
_cell_length_c                   12.9240(18)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.80
_cell_volume                     1595.0(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1039
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.2681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                4448
_reflns_number_total             5570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800702d_si_002_3.cif
_cod_data_source_block           3
_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_database_code               4305726
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
C1 C -0.1653(7) -0.1843(7) 0.1895(7) 0.0522(18) Uani 1 1 d . . .
H1 H -0.1662 -0.1934 0.2595 0.063 Uiso 1 1 calc R . .
C2 C -0.0731(6) -0.0883(6) 0.1782(5) 0.0406(15) Uani 1 1 d . . .
H2 H 0.0014 -0.0189 0.2399 0.049 Uiso 1 1 calc R . .
C3 C -0.2167(6) -0.2165(5) 0.0067(6) 0.0484(17) Uani 1 1 d . . .
H3 H -0.2621 -0.2547 -0.0746 0.058 Uiso 1 1 calc R . .
C4 C -0.3765(11) -0.3825(9) 0.0491(13) 0.154(6) Uani 1 1 d D . .
C5 C -0.4863(15) -0.4318(13) -0.0691(13) 0.081(6) Uani 0.50 1 d PD . .
C5' C -0.380(2) -0.456(2) 0.126(2) 0.196(16) Uani 0.50 1 d PD . .
C6 C 0.1519(6) -0.1419(5) 0.0723(5) 0.0344(14) Uani 1 1 d . . .
H6 H 0.0865 -0.2119 0.0070 0.041 Uiso 1 1 calc R . .
C7 C 0.2596(6) -0.1336(5) 0.1631(5) 0.0356(15) Uani 1 1 d . . .
H7 H 0.2818 -0.1954 0.1714 0.043 Uiso 1 1 calc R . .
C8 C 0.2638(5) 0.0419(5) 0.1939(4) 0.0269(12) Uani 1 1 d . . .
H8 H 0.2917 0.1237 0.2293 0.032 Uiso 1 1 calc R . .
C9 C 0.4534(6) 0.0365(5) 0.3539(5) 0.0371(15) Uani 1 1 d . . .
H9A H 0.4826 0.1225 0.3875 0.045 Uiso 1 1 calc R . .
H9B H 0.5246 0.0326 0.3400 0.045 Uiso 1 1 calc R . .
C10 C 0.4347(6) -0.0282(5) 0.4423(4) 0.0358(15) Uani 1 1 d . . .
H10A H 0.4046 -0.1145 0.4088 0.043 Uiso 1 1 calc R . .
H10B H 0.3650 -0.0229 0.4578 0.043 Uiso 1 1 calc R . .
C11 C 0.3496(6) 0.0037(6) 0.9163(6) 0.0466(16) Uani 1 1 d . . .
H11 H 0.3729 0.0021 0.9930 0.056 Uiso 1 1 calc R . .
C12 C 0.2371(6) -0.0827(6) 0.8198(6) 0.0468(17) Uani 1 1 d . . .
H12 H 0.1699 -0.1547 0.8172 0.056 Uiso 1 1 calc R . .
C13 C 0.3556(5) 0.0626(5) 0.7677(5) 0.0346(14) Uani 1 1 d . . .
H13 H 0.3833 0.1079 0.7220 0.042 Uiso 1 1 calc R . .
C14 C 0.1393(6) -0.1062(5) 0.6008(5) 0.0455(17) Uani 1 1 d . . .
H14A H 0.1660 -0.0552 0.5550 0.055 Uiso 1 1 calc R . .
H14B H 0.0529 -0.1166 0.5920 0.055 Uiso 1 1 calc R . .
C15 C 0.1233(6) -0.2304(5) 0.5532(5) 0.0466(17) Uani 1 1 d . . .
H15A H 0.0899 -0.2834 0.5951 0.056 Uiso 1 1 calc R . .
H15B H 0.2111 -0.2207 0.5677 0.056 Uiso 1 1 calc R . .
C16 C 0.0262(6) -0.2915(5) 0.4213(5) 0.0438(16) Uani 1 1 d . . .
H16A H -0.0620 -0.3020 0.4065 0.053 Uiso 1 1 calc R . .
H16B H 0.0593 -0.2387 0.3791 0.053 Uiso 1 1 calc R . .
C17 C 0.0127(7) -0.4138(6) 0.3764(5) 0.054(2) Uani 1 1 d . . .
H17A H 0.1016 -0.4024 0.3929 0.064 Uiso 1 1 calc R . .
H17B H -0.0202 -0.4657 0.4192 0.064 Uiso 1 1 calc R . .
C18 C -0.1933(6) -0.5828(5) 0.2009(5) 0.0403(15) Uani 1 1 d . . .
H18 H -0.2333 -0.6234 0.2431 0.048 Uiso 1 1 calc R . .
C19 C -0.0502(6) -0.4464(6) 0.1618(6) 0.0479(17) Uani 1 1 d . . .
H19 H 0.0247 -0.3775 0.1697 0.058 Uiso 1 1 calc R . .
C20 C -0.1546(6) -0.5377(6) 0.0600(6) 0.0517(18) Uani 1 1 d . . .
H20 H -0.1636 -0.5412 -0.0152 0.062 Uiso 1 1 calc R . .
N1 N -0.2554(6) -0.2639(5) 0.0808(6) 0.0609(17) Uani 1 1 d D . .
N2 N -0.1066(4) -0.1092(4) 0.0621(4) 0.0275(10) Uani 1 1 d . . .
N3 N 0.1540(4) -0.0309(4) 0.0914(4) 0.0269(10) Uani 1 1 d . . .
N4 N 0.3290(4) -0.0171(4) 0.2397(4) 0.0294(11) Uani 1 1 d . . .
N5 N 0.2400(5) -0.0444(4) 0.7246(4) 0.0352(12) Uani 1 1 d . . .
N6 N 0.4256(5) 0.0952(4) 0.8844(4) 0.0398(12) Uani 1 1 d . . .
N7 N -0.0787(5) -0.4774(4) 0.2495(4) 0.0380(12) Uani 1 1 d . . .
N8 N -0.2440(5) -0.6232(4) 0.0854(4) 0.0422(13) Uani 1 1 d . . .
O1 O 0.5274(3) 0.7475(3) 0.4263(3) 0.0294(9) Uani 1 1 d . . .
O2 O 0.2427(4) 0.2006(4) 0.6068(3) 0.0440(11) Uani 1 1 d . . .
O3 O 0.2169(4) 0.0843(3) 0.4050(3) 0.0393(10) Uani 1 1 d . . .
O4 O 0.4403(4) 0.4392(3) 0.6243(3) 0.0310(9) Uani 1 1 d . . .
O5 O 0.3846(4) 0.3204(3) 0.3746(3) 0.0328(9) Uani 1 1 d . . .
O6 O 0.1871(3) 0.2934(3) 0.4218(3) 0.0303(9) Uani 1 1 d . . .
O7 O 0.6083(5) 0.3593(4) 0.3334(4) 0.0564(13) Uani 1 1 d . . .
O8 O 0.1072(4) 0.1935(3) 0.1806(3) 0.0347(9) Uani 1 1 d . . .
O9 O 0.0495(4) 0.3645(3) 0.2512(4) 0.0440(11) Uani 1 1 d . . .
O10 O 0.3399(4) 0.5307(3) 0.4349(3) 0.0332(9) Uani 1 1 d . . .
O11 O 0.2828(4) 0.4366(3) 0.2219(3) 0.0321(9) Uani 1 1 d . . .
O12 O 0.2587(4) 0.6475(4) 0.2675(4) 0.0527(13) Uani 1 1 d . . .
O13 O 0.4306(5) 0.6510(4) 0.1860(4) 0.0565(13) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.0000 0.0000 0.0251(2) Uani 1 2 d S . .
Cu2 Cu 0.59172(8) 0.23769(7) 0.97866(7) 0.0505(2) Uani 1 1 d . . .
Mo1 Mo 0.29244(5) 0.22561(4) 0.50217(4) 0.02608(13) Uani 1 1 d . . .
Mo2 Mo 0.17763(4) 0.33329(4) 0.28254(4) 0.02491(13) Uani 1 1 d . . .
Mo3 Mo 0.55399(5) 0.42658(4) 0.41042(4) 0.02549(13) Uani 1 1 d . . .
Mo4 Mo 0.38259(5) 0.61180(4) 0.28994(4) 0.03163(14) 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'
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
N1 C1 C2 106.9(6) . . ?
N1 C1 H1 126.6 . . ?
C2 C1 H1 126.6 . . ?
C1 C2 N2 108.9(6) . . ?
C1 C2 H2 125.5 . . ?
N2 C2 H2 125.5 . . ?
N2 C3 N1 111.6(6) . . ?
N2 C3 H3 124.2 . . ?
N1 C3 H3 124.2 . . ?
C5 C4 C5' 119.6(12) . . ?
C5 C4 N1 117.5(10) . . ?
C5' C4 N1 122.3(14) . . ?
C4 C5 C5' 130.8(13) . 2_445 ?
C4 C5' C5 108.9(14) . 2_445 ?
C7 C6 N3 109.5(5) . . ?
C7 C6 H6 125.2 . . ?
N3 C6 H6 125.2 . . ?
C6 C7 N4 106.6(5) . . ?
C6 C7 H7 126.7 . . ?
N4 C7 H7 126.7 . . ?
N3 C8 N4 111.5(4) . . ?
N3 C8 H8 124.3 . . ?
N4 C8 H8 124.3 . . ?
N4 C9 C10 113.3(5) . . ?
N4 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N4 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C10 111.7(6) . 2_656 ?
C9 C10 H10A 109.3 . . ?
C10 C10 H10A 109.3 2_656 . ?
C9 C10 H10B 109.3 . . ?
C10 C10 H10B 109.3 2_656 . ?
H10A C10 H10B 107.9 . . ?
C12 C11 N6 109.6(6) . . ?
C12 C11 H11 125.2 . . ?
N6 C11 H11 125.2 . . ?
C11 C12 N5 106.9(6) . . ?
C11 C12 H12 126.6 . . ?
N5 C12 H12 126.6 . . ?
N6 C13 N5 110.9(6) . . ?
N6 C13 H13 124.5 . . ?
N5 C13 H13 124.5 . . ?
N5 C14 C15 111.9(5) . . ?
N5 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
N5 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.3(5) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C15 111.2(5) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N7 C17 C16 114.1(5) . . ?
N7 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
N7 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N8 C18 N7 111.7(6) . . ?
N8 C18 H18 124.2 . . ?
N7 C18 H18 124.2 . . ?
N7 C19 C20 105.4(6) . . ?
N7 C19 H19 127.3 . . ?
C20 C19 H19 127.3 . . ?
C19 C20 N8 109.6(6) . . ?
C19 C20 H20 125.2 . . ?
N8 C20 H20 125.2 . . ?
C3 N1 C1 107.2(5) . . ?
C3 N1 C4 126.4(8) . . ?
C1 N1 C4 126.3(8) . . ?
C3 N2 C2 105.3(5) . . ?
C3 N2 Cu1 129.8(4) . . ?
C2 N2 Cu1 124.8(4) . . ?
C8 N3 C6 104.9(4) . . ?
C8 N3 Cu1 127.7(3) . . ?
C6 N3 Cu1 126.1(3) . . ?
C8 N4 C7 107.5(4) . . ?
C8 N4 C9 125.3(4) . . ?
C7 N4 C9 127.2(4) . . ?
C13 N5 C12 106.8(5) . . ?
C13 N5 C14 125.4(5) . . ?
C12 N5 C14 127.8(5) . . ?
C13 N6 C11 105.8(5) . . ?
C13 N6 Cu2 124.7(4) . . ?
C11 N6 Cu2 129.5(4) . . ?
C18 N7 C19 108.0(5) . . ?
C18 N7 C17 126.1(6) . . ?
C19 N7 C17 125.3(5) . . ?
C18 N8 C20 105.3(5) . . ?
C18 N8 Cu2 127.3(5) . 1_444 ?
C20 N8 Cu2 127.3(4) . 1_444 ?
Mo4 O1 Mo1 123.69(19) . 2_666 ?
Mo3 O4 Mo1 129.14(18) 2_666 . ?
Mo3 O4 Mo4 131.18(18) 2_666 2_666 ?
Mo1 O4 Mo4 87.81(12) . 2_666 ?
Mo3 O5 Mo2 129.86(18) . . ?
Mo3 O5 Mo1 129.75(18) . . ?
Mo2 O5 Mo1 86.40(12) . . ?
Mo1 O6 Mo2 125.70(19) . . ?
Mo3 O10 Mo4 131.13(19) 2_666 . ?
Mo3 O10 Mo2 132.38(18) 2_666 . ?
Mo4 O10 Mo2 88.75(12) . . ?
Mo2 O11 Mo4 122.8(2) . . ?
N2 Cu1 N2 180.0(3) 2 . ?
N2 Cu1 N3 88.07(17) 2 2 ?
N2 Cu1 N3 91.93(17) . 2 ?
N2 Cu1 N3 91.93(17) 2 . ?
N2 Cu1 N3 88.07(17) . . ?
N3 Cu1 N3 180.0(3) 2 . ?
N8 Cu2 N6 174.5(2) 1_666 . ?
O3 Mo1 O2 104.2(2) . . ?
O3 Mo1 O6 102.57(17) . . ?
O2 Mo1 O6 101.13(18) . . ?
O3 Mo1 O1 98.43(16) . 2_666 ?
O2 Mo1 O1 103.50(18) . 2_666 ?
O6 Mo1 O1 142.39(15) . 2_666 ?
O3 Mo1 O4 166.19(17) . . ?
O2 Mo1 O4 88.18(16) . . ?
O6 Mo1 O4 80.62(14) . . ?
O1 Mo1 O4 72.28(13) 2_666 . ?
O3 Mo1 O5 90.76(17) . . ?
O2 Mo1 O5 164.62(16) . . ?
O6 Mo1 O5 71.50(14) . . ?
O1 Mo1 O5 77.41(14) 2_666 . ?
O4 Mo1 O5 77.40(12) . . ?
O9 Mo2 O8 104.38(18) . . ?
O9 Mo2 O11 102.98(18) . . ?
O8 Mo2 O11 100.13(17) . . ?
O9 Mo2 O6 98.89(19) . . ?
O8 Mo2 O6 102.91(17) . . ?
O11 Mo2 O6 142.97(15) . . ?
O9 Mo2 O10 92.66(16) . . ?
O8 Mo2 O10 162.46(16) . . ?
O11 Mo2 O10 71.50(14) . . ?
O6 Mo2 O10 78.03(14) . . ?
O9 Mo2 O5 166.49(17) . . ?
O8 Mo2 O5 87.90(15) . . ?
O11 Mo2 O5 79.91(14) . . ?
O6 Mo2 O5 72.43(14) . . ?
O10 Mo2 O5 75.60(12) . . ?
O7 Mo3 O5 109.4(2) . . ?
O7 Mo3 O4 110.7(2) . 2_666 ?
O5 Mo3 O4 109.24(16) . 2_666 ?
O7 Mo3 O10 109.5(2) . 2_666 ?
O5 Mo3 O10 109.06(17) . 2_666 ?
O4 Mo3 O10 108.96(16) 2_666 2_666 ?
O12 Mo4 O13 103.6(2) . . ?
O12 Mo4 O1 99.91(18) . . ?
O13 Mo4 O1 100.01(18) . . ?
O12 Mo4 O11 102.19(17) . . ?
O13 Mo4 O11 100.52(19) . . ?
O1 Mo4 O11 145.15(15) . . ?
O12 Mo4 O10 88.44(19) . . ?
O13 Mo4 O10 167.23(19) . . ?
O1 Mo4 O10 81.62(14) . . ?
O11 Mo4 O10 72.45(14) . . ?
O12 Mo4 O4 163.49(19) . 2_666 ?
O13 Mo4 O4 92.18(19) . 2_666 ?
O1 Mo4 O4 72.25(13) . 2_666 ?
O11 Mo4 O4 79.12(13) . 2_666 ?
O10 Mo4 O4 76.18(13) . 2_666 ?
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
C1 N1 1.336(8) . ?
C1 C2 1.348(8) . ?
C1 H1 0.9300 . ?
C2 N2 1.357(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.308(7) . ?
C3 N1 1.323(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.441(9) . ?
C4 C5' 1.449(10) . ?
C4 N1 1.480(7) . ?
C5 C5' 1.47(2) 2_445 ?
C5' C5 1.47(2) 2_445 ?
C6 C7 1.351(7) . ?
C6 N3 1.376(7) . ?
C6 H6 0.9300 . ?
C7 N4 1.359(6) . ?
C7 H7 0.9300 . ?
C8 N3 1.329(6) . ?
C8 N4 1.333(6) . ?
C8 H8 0.9300 . ?
C9 N4 1.481(6) . ?
C9 C10 1.517(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C10 1.522(10) 2_656 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.339(8) . ?
C11 N6 1.377(8) . ?
C11 H11 0.9300 . ?
C12 N5 1.385(8) . ?
C12 H12 0.9300 . ?
C13 N6 1.332(7) . ?
C13 N5 1.342(7) . ?
C13 H13 0.9300 . ?
C14 N5 1.457(7) . ?
C14 C15 1.510(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.526(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.494(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N7 1.468(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N8 1.316(7) . ?
C18 N7 1.320(7) . ?
C18 H18 0.9300 . ?
C19 N7 1.362(8) . ?
C19 C20 1.362(8) . ?
C19 H19 0.9300 . ?
C20 N8 1.366(8) . ?
C20 H20 0.9300 . ?
N2 Cu1 1.959(4) . ?
N3 Cu1 2.038(4) . ?
N6 Cu2 1.864(5) . ?
N8 Cu2 1.863(5) 1_444 ?
O1 Mo4 1.901(3) . ?
O1 Mo1 1.903(3) 2_666 ?
O2 Mo1 1.692(4) . ?
O3 Mo1 1.683(4) . ?
O4 Mo3 1.785(4) 2_666 ?
O4 Mo1 2.417(4) . ?
O4 Mo4 2.419(4) 2_666 ?
O5 Mo3 1.781(4) . ?
O5 Mo2 2.447(4) . ?
O5 Mo1 2.492(4) . ?
O6 Mo1 1.895(3) . ?
O6 Mo2 1.905(4) . ?
O7 Mo3 1.698(4) . ?
O8 Mo2 1.706(3) . ?
O9 Mo2 1.686(4) . ?
O10 Mo3 1.788(4) 2_666 ?
O10 Mo4 2.368(4) . ?
O10 Mo2 2.416(4) . ?
O11 Mo2 1.900(4) . ?
O11 Mo4 1.911(3) . ?
O12 Mo4 1.685(4) . ?
O13 Mo4 1.707(4) . ?
Cu1 N2 1.959(4) 2 ?
Cu1 N3 2.038(4) 2 ?
Cu2 N8 1.863(5) 1_666 ?
Mo1 O1 1.903(3) 2_666 ?
Mo3 O4 1.785(4) 2_666 ?
Mo3 O10 1.788(4) 2_666 ?
Mo4 O4 2.419(4) 2_666 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -0.1(7) . . . . ?
C5' C4 C5 C5' 10(4) . . . 2_445 ?
N1 C4 C5 C5' -178(2) . . . 2_445 ?
C5 C4 C5' C5 -8(3) . . . 2_445 ?
N1 C4 C5' C5 -179.6(14) . . . 2_445 ?
N3 C6 C7 N4 0.3(7) . . . . ?
N4 C9 C10 C10 179.1(6) . . . 2_656 ?
N6 C11 C12 N5 -1.2(7) . . . . ?
N5 C14 C15 C16 -175.6(5) . . . . ?
C14 C15 C16 C17 179.7(6) . . . . ?
C15 C16 C17 N7 -179.5(6) . . . . ?
N7 C19 C20 N8 -0.7(8) . . . . ?
N2 C3 N1 C1 -0.7(8) . . . . ?
N2 C3 N1 C4 178.8(8) . . . . ?
C2 C1 N1 C3 0.5(8) . . . . ?
C2 C1 N1 C4 -179.0(9) . . . . ?
C5 C4 N1 C3 -22.8(18) . . . . ?
C5' C4 N1 C3 148.8(16) . . . . ?
C5 C4 N1 C1 156.5(12) . . . . ?
C5' C4 N1 C1 -32(2) . . . . ?
N1 C3 N2 C2 0.6(7) . . . . ?
N1 C3 N2 Cu1 177.4(4) . . . . ?
C1 C2 N2 C3 -0.3(7) . . . . ?
C1 C2 N2 Cu1 -177.3(4) . . . . ?
N4 C8 N3 C6 -0.5(6) . . . . ?
N4 C8 N3 Cu1 167.3(4) . . . . ?
C7 C6 N3 C8 0.1(7) . . . . ?
C7 C6 N3 Cu1 -168.0(4) . . . . ?
N3 C8 N4 C7 0.7(7) . . . . ?
N3 C8 N4 C9 -178.8(5) . . . . ?
C6 C7 N4 C8 -0.6(7) . . . . ?
C6 C7 N4 C9 178.8(5) . . . . ?
C10 C9 N4 C8 118.0(6) . . . . ?
C10 C9 N4 C7 -61.4(8) . . . . ?
N6 C13 N5 C12 -0.7(7) . . . . ?
N6 C13 N5 C14 179.7(5) . . . . ?
C11 C12 N5 C13 1.2(7) . . . . ?
C11 C12 N5 C14 -179.2(6) . . . . ?
C15 C14 N5 C13 117.3(6) . . . . ?
C15 C14 N5 C12 -62.3(8) . . . . ?
N5 C13 N6 C11 0.0(7) . . . . ?
N5 C13 N6 Cu2 -179.9(4) . . . . ?
C12 C11 N6 C13 0.7(7) . . . . ?
C12 C11 N6 Cu2 -179.4(5) . . . . ?
N8 C18 N7 C19 -0.8(7) . . . . ?
N8 C18 N7 C17 -172.5(5) . . . . ?
C20 C19 N7 C18 0.9(7) . . . . ?
C20 C19 N7 C17 172.7(6) . . . . ?
C16 C17 N7 C18 -116.0(7) . . . . ?
C16 C17 N7 C19 73.7(8) . . . . ?
N7 C18 N8 C20 0.4(7) . . . . ?
N7 C18 N8 Cu2 -176.1(4) . . . 1_444 ?
C19 C20 N8 C18 0.2(7) . . . . ?
C19 C20 N8 Cu2 176.7(5) . . . 1_444 ?
C3 N2 Cu1 N3 66.1(5) . . . 2 ?
C2 N2 Cu1 N3 -117.7(5) . . . 2 ?
C3 N2 Cu1 N3 -113.9(5) . . . . ?
C2 N2 Cu1 N3 62.3(5) . . . . ?
C8 N3 Cu1 N2 79.1(5) . . . 2 ?
C6 N3 Cu1 N2 -115.5(5) . . . 2 ?
C8 N3 Cu1 N2 -100.9(5) . . . . ?
C6 N3 Cu1 N2 64.5(5) . . . . ?
Mo2 O6 Mo1 O3 -67.2(3) . . . . ?
Mo2 O6 Mo1 O2 -174.6(2) . . . . ?
Mo2 O6 Mo1 O1 55.2(4) . . . 2_666 ?
Mo2 O6 Mo1 O4 99.1(2) . . . . ?
Mo2 O6 Mo1 O5 19.34(19) . . . . ?
Mo3 O4 Mo1 O3 83.6(7) 2_666 . . . ?
Mo4 O4 Mo1 O3 -61.4(7) 2_666 . . . ?
Mo3 O4 Mo1 O2 -122.6(3) 2_666 . . . ?
Mo4 O4 Mo1 O2 92.48(16) 2_666 . . . ?
Mo3 O4 Mo1 O6 -21.0(2) 2_666 . . . ?
Mo4 O4 Mo1 O6 -165.92(15) 2_666 . . . ?
Mo3 O4 Mo1 O1 132.6(3) 2_666 . . 2_666 ?
Mo4 O4 Mo1 O1 -12.32(13) 2_666 . . 2_666 ?
Mo3 O4 Mo1 O5 52.0(2) 2_666 . . . ?
Mo4 O4 Mo1 O5 -92.94(12) 2_666 . . . ?
Mo3 O5 Mo1 O3 -127.6(2) . . . . ?
Mo2 O5 Mo1 O3 90.89(15) . . . . ?
Mo3 O5 Mo1 O2 66.1(7) . . . . ?
Mo2 O5 Mo1 O2 -75.5(6) . . . . ?
Mo3 O5 Mo1 O6 129.4(3) . . . . ?
Mo2 O5 Mo1 O6 -12.11(12) . . . . ?
Mo3 O5 Mo1 O1 -29.1(2) . . . 2_666 ?
Mo2 O5 Mo1 O1 -170.65(14) . . . 2_666 ?
Mo3 O5 Mo1 O4 45.2(2) . . . . ?
Mo2 O5 Mo1 O4 -96.29(12) . . . . ?
Mo4 O11 Mo2 O9 68.5(2) . . . . ?
Mo4 O11 Mo2 O8 176.0(2) . . . . ?
Mo4 O11 Mo2 O6 -56.1(4) . . . . ?
Mo4 O11 Mo2 O10 -19.92(18) . . . . ?
Mo4 O11 Mo2 O5 -98.0(2) . . . . ?
Mo1 O6 Mo2 O9 171.1(2) . . . . ?
Mo1 O6 Mo2 O8 64.0(3) . . . . ?
Mo1 O6 Mo2 O11 -63.2(3) . . . . ?
Mo1 O6 Mo2 O10 -98.1(2) . . . . ?
Mo1 O6 Mo2 O5 -19.60(19) . . . . ?
Mo3 O10 Mo2 O9 120.0(3) 2_666 . . . ?
Mo4 O10 Mo2 O9 -89.43(18) . . . . ?
Mo3 O10 Mo2 O8 -73.5(6) 2_666 . . . ?
Mo4 O10 Mo2 O8 77.1(5) . . . . ?
Mo3 O10 Mo2 O11 -137.2(3) 2_666 . . . ?
Mo4 O10 Mo2 O11 13.37(13) . . . . ?
Mo3 O10 Mo2 O6 21.5(3) 2_666 . . . ?
Mo4 O10 Mo2 O6 172.04(15) . . . . ?
Mo3 O10 Mo2 O5 -53.2(3) 2_666 . . . ?
Mo4 O10 Mo2 O5 97.35(13) . . . . ?
Mo3 O5 Mo2 O9 -78.1(8) . . . . ?
Mo1 O5 Mo2 O9 63.4(7) . . . . ?
Mo3 O5 Mo2 O8 126.3(3) . . . . ?
Mo1 O5 Mo2 O8 -92.26(15) . . . . ?
Mo3 O5 Mo2 O11 25.6(2) . . . . ?
Mo1 O5 Mo2 O11 167.06(14) . . . . ?
Mo3 O5 Mo2 O6 -129.5(3) . . . . ?
Mo1 O5 Mo2 O6 11.98(12) . . . . ?
Mo3 O5 Mo2 O10 -47.7(2) . . . . ?
Mo1 O5 Mo2 O10 93.74(12) . . . . ?
Mo2 O5 Mo3 O7 -118.1(3) . . . . ?
Mo1 O5 Mo3 O7 115.9(3) . . . . ?
Mo2 O5 Mo3 O4 3.2(3) . . . 2_666 ?
Mo1 O5 Mo3 O4 -122.8(2) . . . 2_666 ?
Mo2 O5 Mo3 O10 122.2(2) . . . 2_666 ?
Mo1 O5 Mo3 O10 -3.8(3) . . . 2_666 ?
Mo1 O1 Mo4 O12 -176.0(2) 2_666 . . . ?
Mo1 O1 Mo4 O13 -70.1(3) 2_666 . . . ?
Mo1 O1 Mo4 O11 55.3(4) 2_666 . . . ?
Mo1 O1 Mo4 O10 97.1(2) 2_666 . . . ?
Mo1 O1 Mo4 O4 19.01(19) 2_666 . . 2_666 ?
Mo2 O11 Mo4 O12 -64.2(3) . . . . ?
Mo2 O11 Mo4 O13 -170.8(2) . . . . ?
Mo2 O11 Mo4 O1 64.0(4) . . . . ?
Mo2 O11 Mo4 O10 20.22(19) . . . . ?
Mo2 O11 Mo4 O4 99.0(2) . . . 2_666 ?
Mo3 O10 Mo4 O12 -118.7(3) 2_666 . . . ?
Mo2 O10 Mo4 O12 90.09(16) . . . . ?
Mo3 O10 Mo4 O13 79.9(8) 2_666 . . . ?
Mo2 O10 Mo4 O13 -71.3(8) . . . . ?
Mo3 O10 Mo4 O1 -18.5(2) 2_666 . . . ?
Mo2 O10 Mo4 O1 -169.65(14) . . . . ?
Mo3 O10 Mo4 O11 138.0(3) 2_666 . . . ?
Mo2 O10 Mo4 O11 -13.21(13) . . . . ?
Mo3 O10 Mo4 O4 55.2(2) 2_666 . . 2_666 ?
Mo2 O10 Mo4 O4 -95.97(13) . . . 2_666 ?
