#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305727.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_4305727
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                95.179(2)
_cell_angle_beta                 115.805(3)
_cell_angle_gamma                112.281(2)
_cell_formula_units_Z            1
_cell_length_a                   11.698(2)
_cell_length_b                   12.911(3)
_cell_length_c                   13.001(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.79
_cell_volume                     1557.1(6)
_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 0.981
_diffrn_measured_fraction_theta_max 0.890
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9508
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1039
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         3.431
_refine_diff_density_min         -3.697
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6902
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+15.2399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                5304
_reflns_number_total             6902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800702d_si_002_4.cif
_cod_data_source_block           4
_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        1557.1(5)
_cod_database_code               4305727
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
Cu1 Cu 0.0000 1.0000 0.0000 0.0891(9) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0800(7) Uani 1 2 d S . .
Cu3 Cu 1.0000 1.0000 0.5000 0.0475(4) Uani 1 2 d S . .
Mo1 Mo 0.73571(6) 0.73477(5) 0.49001(5) 0.02679(15) Uani 1 1 d . . .
Mo2 Mo 0.82187(8) 0.67723(7) 0.75005(6) 0.0460(2) Uani 1 1 d . . .
Mo3 Mo 0.42034(7) 0.56707(6) 0.24226(6) 0.03713(18) Uani 1 1 d . . .
Mo4 Mo 0.57425(7) 0.41060(5) 0.46023(6) 0.02698(15) Uani 1 1 d . . .
C1 C 0.1501(12) 1.1001(11) -0.1384(9) 0.073(4) Uani 1 1 d . . .
H1 H 0.0709 1.0525 -0.2138 0.088 Uiso 1 1 calc R . .
C2 C 0.2783(11) 1.1841(10) -0.1170(9) 0.059(3) Uani 1 1 d . . .
H2 H 0.3034 1.2046 -0.1737 0.070 Uiso 1 1 calc R . .
C3 C 0.2858(12) 1.1764(10) 0.0518(9) 0.070(3) Uani 1 1 d . . .
H3 H 0.3204 1.1924 0.1338 0.084 Uiso 1 1 calc R . .
C4 C 0.5124(10) 1.3249(8) 0.0691(9) 0.051(2) Uani 1 1 d . . .
H4A H 0.5426 1.3538 0.1528 0.062 Uiso 1 1 calc R . .
H4B H 0.5190 1.3900 0.0361 0.062 Uiso 1 1 calc R . .
C5 C 0.6129(11) 1.2808(9) 0.0605(11) 0.065(3) Uani 1 1 d . . .
C6' C 0.6321(19) 1.1762(16) 0.0966(16) 0.043(4) Uiso 0.50 1 d P . .
C6 C 0.6109(15) 1.1963(14) 0.1483(15) 0.035(3) Uiso 0.50 1 d PD . .
C7 C 0.7184(15) 1.1555(14) 0.1571(14) 0.035(3) Uiso 0.50 1 d PD . .
C7' C 0.722(2) 1.2191(17) 0.2291(18) 0.051(4) Uiso 0.50 1 d P . .
C8 C 0.6360(10) 1.0132(9) 0.2659(9) 0.058(3) Uani 1 1 d . . .
H8 H 0.5381 0.9900 0.2246 0.070 Uiso 1 1 calc R . .
C9 C 0.7026(10) 0.9659(8) 0.3422(9) 0.053(2) Uani 1 1 d . . .
H9 H 0.6572 0.9010 0.3615 0.064 Uiso 1 1 calc R . .
C10 C 0.8652(9) 1.1086(9) 0.3347(10) 0.069(4) Uani 1 1 d . . .
H10 H 0.9531 1.1630 0.3472 0.083 Uiso 1 1 calc R . .
C11 C 0.1308(12) 0.3991(12) -0.1033(8) 0.068(3) Uani 1 1 d . . .
H11 H 0.1940 0.3939 -0.0319 0.082 Uiso 1 1 calc R . .
C12 C 0.1254(11) 0.3734(11) -0.2094(8) 0.065(3) Uani 1 1 d . . .
H12 H 0.1821 0.3469 -0.2243 0.078 Uiso 1 1 calc R . .
C13 C -0.0357(12) 0.4289(14) -0.2304(9) 0.089(5) Uani 1 1 d . . .
H13 H -0.1110 0.4470 -0.2656 0.107 Uiso 1 1 calc R . .
C14 C -0.0213(16) 0.3860(16) -0.4156(9) 0.099(6) Uani 1 1 d . . .
H14A H 0.0239 0.3472 -0.4394 0.119 Uiso 1 1 calc R . .
H14B H -0.1245 0.3380 -0.4661 0.119 Uiso 1 1 calc R . .
C15 C 0.0201(14) 0.5018(16) -0.4354(9) 0.096(6) Uani 1 1 d . . .
H15A H 0.1231 0.5495 -0.3840 0.115 Uiso 1 1 calc R . .
H15B H -0.0252 0.5401 -0.4111 0.115 Uiso 1 1 calc R . .
C16 C 0.1641(15) 0.8610(16) 0.0737(16) 0.131(10) Uani 1 1 d . . .
H16 H 0.1376 0.8286 -0.0050 0.157 Uiso 1 1 calc R . .
C17 C 0.2369(16) 0.8343(17) 0.166(2) 0.161(12) Uani 1 1 d . . .
H17 H 0.2751 0.7834 0.1631 0.193 Uiso 1 1 calc R . .
C18 C 0.1868(13) 0.9592(10) 0.2288(10) 0.072(3) Uani 1 1 d . . .
H18 H 0.1817 1.0108 0.2793 0.086 Uiso 1 1 calc R . .
C19 C 0.3164(16) 0.8882(16) 0.3950(18) 0.160(10) Uani 1 1 d D . .
H19A H 0.2776 0.8050 0.3870 0.193 Uiso 1 1 calc R . .
H19B H 0.2712 0.9174 0.4290 0.193 Uiso 1 1 calc R . .
C20 C 0.4737(15) 0.9419(14) 0.4975(16) 0.161(10) Uani 1 1 d D . .
H20A H 0.4797 0.9325 0.5726 0.193 Uiso 1 1 calc R . .
H20B H 0.5250 0.9066 0.4789 0.193 Uiso 1 1 calc R . .
N1 N 0.1564(10) 1.0967(9) -0.0308(8) 0.081(3) Uani 1 1 d . . .
N2 N 0.3620(8) 1.2319(7) 0.0041(7) 0.0510(19) Uani 1 1 d . . .
N3 N 0.7420(8) 1.1039(8) 0.2608(9) 0.077(3) Uani 1 1 d . . .
N4 N 0.8501(7) 1.0275(6) 0.3890(7) 0.0426(17) Uani 1 1 d . . .
N5 N 0.0290(9) 0.4340(10) -0.1174(6) 0.068(3) Uani 1 1 d . . .
N6 N 0.0201(10) 0.3941(11) -0.2896(7) 0.076(3) Uani 1 1 d . . .
N7 N 0.1315(9) 0.9457(9) 0.1107(8) 0.077(3) Uani 1 1 d . . .
N8 N 0.2497(10) 0.8919(9) 0.2675(12) 0.093(4) Uani 1 1 d . . .
O1 O 0.8155(6) 0.7416(5) 0.4073(5) 0.0407(13) Uani 1 1 d . . .
O2 O 0.8085(6) 0.8784(5) 0.5682(5) 0.0421(13) Uani 1 1 d . . .
O3 O 0.8430(5) 0.6827(5) 0.6136(5) 0.0356(12) Uani 1 1 d . . .
O4 O 0.8855(8) 0.8218(6) 0.8198(6) 0.062(2) Uani 1 1 d . . .
O5 O 0.9575(7) 0.6480(6) 0.8333(6) 0.072(2) Uani 1 1 d . . .
O6 O 0.3151(7) 0.4002(5) 0.2064(5) 0.0526(17) Uani 1 1 d . . .
O7 O 0.2890(7) 0.6019(7) 0.1614(6) 0.063(2) Uani 1 1 d . . .
O8 O 0.5057(7) 0.5736(5) 0.1648(5) 0.0495(15) Uani 1 1 d . . .
O9 O 0.5509(5) 0.7100(4) 0.3722(5) 0.0331(11) Uani 1 1 d . . .
O10 O 0.5955(6) 0.5303(4) 0.3995(5) 0.0371(12) Uani 1 1 d . . .
O11 O 0.6381(8) 0.3286(6) 0.4166(8) 0.066(2) Uani 1 1 d . . .
O12 O 0.6707(6) 0.4681(5) 0.6196(5) 0.0406(13) Uani 1 1 d . . .
O13 O 0.6125(6) 0.6783(5) 0.5940(5) 0.0363(12) 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
N7 Cu1 N7 180.000(1) . 2_575 ?
N7 Cu1 N1 89.2(4) . . ?
N7 Cu1 N1 90.8(4) 2_575 . ?
N7 Cu1 N1 90.8(4) . 2_575 ?
N7 Cu1 N1 89.2(4) 2_575 2_575 ?
N1 Cu1 N1 180.000(1) . 2_575 ?
N5 Cu2 N5 180.0(4) . 2_565 ?
N4 Cu3 N4 180.000(2) 2_776 . ?
O1 Mo1 O2 103.3(3) . . ?
O1 Mo1 O9 101.1(3) . . ?
O2 Mo1 O9 99.9(3) . . ?
O1 Mo1 O3 100.0(3) . . ?
O2 Mo1 O3 100.0(3) . . ?
O9 Mo1 O3 146.7(2) . . ?
O1 Mo1 O13 166.4(2) . . ?
O2 Mo1 O13 89.7(2) . . ?
O9 Mo1 O13 80.3(2) . . ?
O3 Mo1 O13 73.4(2) . . ?
O1 Mo1 O10 90.7(2) . . ?
O2 Mo1 O10 165.7(2) . . ?
O9 Mo1 O10 74.0(2) . . ?
O3 Mo1 O10 80.3(2) . . ?
O13 Mo1 O10 76.6(2) . . ?
O5 Mo2 O4 103.7(4) . . ?
O5 Mo2 O6 102.7(3) . 2_666 ?
O4 Mo2 O6 102.4(3) . 2_666 ?
O5 Mo2 O3 99.3(3) . . ?
O4 Mo2 O3 102.8(3) . . ?
O6 Mo2 O3 141.3(2) 2_666 . ?
O5 Mo2 O13 166.0(3) . . ?
O4 Mo2 O13 89.2(3) . . ?
O6 Mo2 O13 79.3(2) 2_666 . ?
O3 Mo2 O13 72.2(2) . . ?
O5 Mo2 O12 90.6(3) . . ?
O4 Mo2 O12 165.5(3) . . ?
O6 Mo2 O12 71.4(2) 2_666 . ?
O3 Mo2 O12 76.9(2) . . ?
O13 Mo2 O12 76.80(18) . . ?
O8 Mo3 O7 104.7(3) . . ?
O8 Mo3 O9 102.1(3) . . ?
O7 Mo3 O9 99.7(3) . . ?
O8 Mo3 O6 101.0(3) . . ?
O7 Mo3 O6 102.3(3) . . ?
O9 Mo3 O6 142.7(2) . . ?
O8 Mo3 O10 89.8(3) . . ?
O7 Mo3 O10 164.7(3) . . ?
O9 Mo3 O10 72.18(19) . . ?
O6 Mo3 O10 79.0(2) . . ?
O8 Mo3 O12 165.7(3) . 2_666 ?
O7 Mo3 O12 89.2(3) . 2_666 ?
O9 Mo3 O12 78.5(2) . 2_666 ?
O6 Mo3 O12 72.1(2) . 2_666 ?
O10 Mo3 O12 76.64(18) . 2_666 ?
O11 Mo4 O12 110.1(4) . . ?
O11 Mo4 O10 109.8(3) . . ?
O12 Mo4 O10 108.6(3) . . ?
O11 Mo4 O13 109.4(3) . 2_666 ?
O12 Mo4 O13 110.1(2) . 2_666 ?
O10 Mo4 O13 108.8(3) . 2_666 ?
C2 C1 N1 109.1(9) . . ?
C2 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
N2 C2 C1 105.9(9) . . ?
N2 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N1 C3 N2 111.6(9) . . ?
N1 C3 H3 124.2 . . ?
N2 C3 H3 124.2 . . ?
N2 C4 C5 112.0(8) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6' 127.2(11) . . ?
C4 C5 C6 99.4(9) . . ?
C6 C6' C7 97.6(19) . . ?
C6 C6' C7' 51.4(15) . . ?
C7 C6' C7' 50.9(12) . . ?
C6 C6' C5 82.0(18) . . ?
C7 C6' C5 140.1(18) . . ?
C7' C6' C5 105.1(14) . . ?
C6' C6 C7' 93.0(19) . . ?
C6' C6 C7 47.8(14) . . ?
C7' C6 C7 49.8(12) . . ?
C6' C6 C5 66.8(17) . . ?
C7' C6 C5 115.6(16) . . ?
C7 C6 C5 104.8(11) . . ?
C6' C7 C7' 80.7(15) . . ?
C7' C7 C6 49.5(12) . . ?
C6' C7 N3 134.3(15) . . ?
C7' C7 N3 74.6(14) . . ?
C6 C7 N3 103.7(11) . . ?
C6 C7' C7 80.6(15) . . ?
C7 C7' C6' 48.4(12) . . ?
C6 C7' N3 114.5(16) . . ?
C7 C7' N3 62.6(12) . . ?
C6' C7' N3 102.3(14) . . ?
C9 C8 N3 105.7(8) . . ?
C9 C8 H8 127.1 . . ?
N3 C8 H8 127.1 . . ?
C8 C9 N4 110.3(8) . . ?
C8 C9 H9 124.9 . . ?
N4 C9 H9 124.9 . . ?
N3 C10 N4 112.3(8) . . ?
N3 C10 H10 123.8 . . ?
N4 C10 H10 123.8 . . ?
C12 C11 N5 109.8(8) . . ?
C12 C11 H11 125.1 . . ?
N5 C11 H11 125.1 . . ?
C11 C12 N6 106.1(8) . . ?
C11 C12 H12 126.9 . . ?
N6 C12 H12 126.9 . . ?
N5 C13 N6 111.8(9) . . ?
N5 C13 H13 124.1 . . ?
N6 C13 H13 124.1 . . ?
C15 C14 N6 112.6(12) . . ?
C15 C14 H14A 109.1 . . ?
N6 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
N6 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C15 114.7(17) . 2_564 ?
C14 C15 H15A 108.6 . . ?
C15 C15 H15A 108.6 2_564 . ?
C14 C15 H15B 108.6 . . ?
C15 C15 H15B 108.6 2_564 . ?
H15A C15 H15B 107.6 . . ?
C17 C16 N7 109.7(13) . . ?
C17 C16 H16 125.1 . . ?
N7 C16 H16 125.1 . . ?
C16 C17 N8 110.5(17) . . ?
C16 C17 H17 124.7 . . ?
N8 C17 H17 124.7 . . ?
N8 C18 N7 114.3(11) . . ?
N8 C18 H18 122.8 . . ?
N7 C18 H18 122.8 . . ?
N8 C19 C20 132.2(19) . . ?
N8 C19 H19A 104.2 . . ?
C20 C19 H19A 104.2 . . ?
N8 C19 H19B 104.2 . . ?
C20 C19 H19B 104.2 . . ?
H19A C19 H19B 105.5 . . ?
C20 C20 C19 102.5(16) 2_676 . ?
C20 C20 H20A 111.3 2_676 . ?
C19 C20 H20A 111.3 . . ?
C20 C20 H20B 111.3 2_676 . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C3 N1 C1 105.6(8) . . ?
C3 N1 Cu1 125.2(7) . . ?
C1 N1 Cu1 129.0(7) . . ?
C3 N2 C2 107.7(8) . . ?
C3 N2 C4 127.0(8) . . ?
C2 N2 C4 125.2(8) . . ?
C10 N3 C8 107.6(8) . . ?
C10 N3 C7 123.4(9) . . ?
C8 N3 C7 125.0(9) . . ?
C10 N3 C7' 124.3(10) . . ?
C8 N3 C7' 120.4(10) . . ?
C10 N4 C9 104.1(7) . . ?
C10 N4 Cu3 126.2(6) . . ?
C9 N4 Cu3 129.6(6) . . ?
C13 N5 C11 105.3(8) . . ?
C13 N5 Cu2 124.2(7) . . ?
C11 N5 Cu2 129.8(6) . . ?
C13 N6 C12 107.0(8) . . ?
C13 N6 C14 125.9(8) . . ?
C12 N6 C14 127.0(8) . . ?
C18 N7 C16 102.3(14) . . ?
C18 N7 Cu1 131.9(9) . . ?
C16 N7 Cu1 124.8(11) . . ?
C18 N8 C17 103.0(16) . . ?
C18 N8 C19 124.8(11) . . ?
C17 N8 C19 132.2(17) . . ?
Mo2 O3 Mo1 121.0(3) . . ?
Mo2 O6 Mo3 126.1(4) 2_666 . ?
Mo1 O9 Mo3 121.0(3) . . ?
Mo4 O10 Mo1 132.1(3) . . ?
Mo4 O10 Mo3 131.0(3) . . ?
Mo1 O10 Mo3 88.12(18) . . ?
Mo4 O12 Mo3 128.5(3) . 2_666 ?
Mo4 O12 Mo2 129.3(3) . . ?
Mo3 O12 Mo2 86.6(2) 2_666 . ?
Mo4 O13 Mo1 130.7(3) 2_666 . ?
Mo4 O13 Mo2 130.8(3) 2_666 . ?
Mo1 O13 Mo2 88.60(18) . . ?
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
Cu1 N7 2.000(12) . ?
Cu1 N7 2.000(12) 2_575 ?
Cu1 N1 2.016(8) . ?
Cu1 N1 2.016(8) 2_575 ?
Cu2 N5 1.899(7) . ?
Cu2 N5 1.899(7) 2_565 ?
Cu3 N4 1.909(7) 2_776 ?
Cu3 N4 1.909(7) . ?
Mo1 O1 1.692(5) . ?
Mo1 O2 1.705(5) . ?
Mo1 O9 1.904(5) . ?
Mo1 O3 1.921(5) . ?
Mo1 O13 2.348(5) . ?
Mo1 O10 2.349(5) . ?
Mo2 O5 1.692(7) . ?
Mo2 O4 1.707(7) . ?
Mo2 O6 1.888(6) 2_666 ?
Mo2 O3 1.898(5) . ?
Mo2 O13 2.412(6) . ?
Mo2 O12 2.497(6) . ?
Mo3 O8 1.687(6) . ?
Mo3 O7 1.694(6) . ?
Mo3 O9 1.909(5) . ?
Mo3 O6 1.918(6) . ?
Mo3 O10 2.422(5) . ?
Mo3 O12 2.452(6) 2_666 ?
Mo4 O11 1.691(6) . ?
Mo4 O12 1.780(6) . ?
Mo4 O10 1.782(5) . ?
Mo4 O13 1.789(5) 2_666 ?
C1 C2 1.361(14) . ?
C1 N1 1.374(12) . ?
C1 H1 0.9300 . ?
C2 N2 1.357(12) . ?
C2 H2 0.9300 . ?
C3 N1 1.307(13) . ?
C3 N2 1.331(12) . ?
C3 H3 0.9300 . ?
C4 N2 1.473(11) . ?
C4 C5 1.527(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6' 1.53(2) . ?
C5 C6 1.651(19) . ?
C6' C6 0.86(2) . ?
C6' C7 1.12(2) . ?
C6' C7' 1.48(3) . ?
C6 C7' 1.16(2) . ?
C6 C7 1.503(9) . ?
C7 C7' 1.16(2) . ?
C7 N3 1.522(17) . ?
C7' N3 1.65(2) . ?
C8 C9 1.326(13) . ?
C8 N3 1.377(11) . ?
C8 H8 0.9300 . ?
C9 N4 1.392(11) . ?
C9 H9 0.9300 . ?
C10 N3 1.312(11) . ?
C10 N4 1.315(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.356(13) . ?
C11 N5 1.374(13) . ?
C11 H11 0.9300 . ?
C12 N6 1.363(12) . ?
C12 H12 0.9300 . ?
C13 N5 1.309(13) . ?
C13 N6 1.348(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.47(2) . ?
C14 N6 1.472(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C15 1.53(2) 2_564 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.30(3) . ?
C16 N7 1.40(2) . ?
C16 H16 0.9300 . ?
C17 N8 1.38(2) . ?
C17 H17 0.9300 . ?
C18 N8 1.337(17) . ?
C18 N7 1.345(14) . ?
C18 H18 0.9300 . ?
C19 N8 1.51(2) . ?
C19 C20 1.54(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C20 1.37(3) 2_676 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O6 Mo2 1.888(6) 2_666 ?
O12 Mo3 2.452(6) 2_666 ?
O13 Mo4 1.789(5) 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 -0.3(15) . . . . ?
N2 C4 C5 C6' -56.0(16) . . . . ?
N2 C4 C5 C6 -71.6(11) . . . . ?
C4 C5 C6' C6 -31(2) . . . . ?
C4 C5 C6' C7 -123(2) . . . . ?
C6 C5 C6' C7 -92(3) . . . . ?
C4 C5 C6' C7' -77.2(17) . . . . ?
C6 C5 C6' C7' -46.4(15) . . . . ?
C7 C6' C6 C7' 23(2) . . . . ?
C5 C6' C6 C7' -116.6(15) . . . . ?
C7' C6' C6 C7 -23(2) . . . . ?
C5 C6' C6 C7 -139.8(18) . . . . ?
C7 C6' C6 C5 139.8(18) . . . . ?
C7' C6' C6 C5 116.6(15) . . . . ?
C4 C5 C6 C6' 155.6(18) . . . . ?
C4 C5 C6 C7' -122.6(16) . . . . ?
C6' C5 C6 C7' 82(2) . . . . ?
C4 C5 C6 C7 -174.8(11) . . . . ?
C6' C5 C6 C7 29.6(15) . . . . ?
C6 C6' C7 C7' -23(2) . . . . ?
C5 C6' C7 C7' 63(3) . . . . ?
C7' C6' C7 C6 23(2) . . . . ?
C5 C6' C7 C6 87(3) . . . . ?
C6 C6' C7 N3 34(3) . . . . ?
C7' C6' C7 N3 58(2) . . . . ?
C5 C6' C7 N3 121(3) . . . . ?
C7' C6 C7 C6' -149(3) . . . . ?
C5 C6 C7 C6' -37.9(19) . . . . ?
C6' C6 C7 C7' 149(3) . . . . ?
C5 C6 C7 C7' 111.2(18) . . . . ?
C6' C6 C7 N3 -156(2) . . . . ?
C7' C6 C7 N3 55.4(16) . . . . ?
C5 C6 C7 N3 166.5(10) . . . . ?
C6' C6 C7' C7 -22(2) . . . . ?
C5 C6 C7' C7 -88.1(17) . . . . ?
C7 C6 C7' C6' 22(2) . . . . ?
C5 C6 C7' C6' -65.7(18) . . . . ?
C6' C6 C7' N3 -76(2) . . . . ?
C7 C6 C7' N3 -54.0(14) . . . . ?
C5 C6 C7' N3 -142.1(13) . . . . ?
C6' C7 C7' C6 17.2(16) . . . . ?
N3 C7 C7' C6 -124.0(14) . . . . ?
C6 C7 C7' C6' -17.2(16) . . . . ?
N3 C7 C7' C6' -141.2(15) . . . . ?
C6' C7 C7' N3 141.2(15) . . . . ?
C6 C7 C7' N3 124.0(14) . . . . ?
C7 C6' C7' C6 -150(3) . . . . ?
C5 C6' C7' C6 66.5(19) . . . . ?
C6 C6' C7' C7 150(3) . . . . ?
C5 C6' C7' C7 -143.7(19) . . . . ?
C6 C6' C7' N3 115(2) . . . . ?
C7 C6' C7' N3 -34.7(14) . . . . ?
C5 C6' C7' N3 -178.3(11) . . . . ?
N3 C8 C9 N4 2.0(14) . . . . ?
N5 C11 C12 N6 0.8(16) . . . . ?
N6 C14 C15 C15 179.8(11) . . . 2_564 ?
N7 C16 C17 N8 4(2) . . . . ?
N8 C19 C20 C20 53(3) . . . 2_676 ?
N2 C3 N1 C1 1.0(16) . . . . ?
N2 C3 N1 Cu1 -175.3(9) . . . . ?
C2 C1 N1 C3 -0.4(16) . . . . ?
C2 C1 N1 Cu1 175.6(9) . . . . ?
N7 Cu1 N1 C3 -55.8(12) . . . . ?
N7 Cu1 N1 C3 124.2(12) 2_575 . . . ?
N7 Cu1 N1 C1 128.9(13) . . . . ?
N7 Cu1 N1 C1 -51.1(13) 2_575 . . . ?
N1 C3 N2 C2 -1.2(15) . . . . ?
N1 C3 N2 C4 -178.6(11) . . . . ?
C1 C2 N2 C3 0.9(13) . . . . ?
C1 C2 N2 C4 178.3(10) . . . . ?
C5 C4 N2 C3 107.8(12) . . . . ?
C5 C4 N2 C2 -69.1(13) . . . . ?
N4 C10 N3 C8 0.2(16) . . . . ?
N4 C10 N3 C7 -158.4(12) . . . . ?
N4 C10 N3 C7' 149.4(12) . . . . ?
C9 C8 N3 C10 -1.4(15) . . . . ?
C9 C8 N3 C7 156.8(12) . . . . ?
C9 C8 N3 C7' -152.1(12) . . . . ?
C6' C7 N3 C10 -166(2) . . . . ?
C7' C7 N3 C10 -106.4(16) . . . . ?
C6 C7 N3 C10 -146.8(13) . . . . ?
C6' C7 N3 C8 39(3) . . . . ?
C7' C7 N3 C8 98.7(17) . . . . ?
C6 C7 N3 C8 58.3(17) . . . . ?
C6' C7 N3 C7' -60(2) . . . . ?
C6 C7 N3 C7' -40.5(12) . . . . ?
C6 C7' N3 C10 168.2(16) . . . . ?
C7 C7' N3 C10 104.1(16) . . . . ?
C6' C7' N3 C10 132.8(15) . . . . ?
C6 C7' N3 C8 -46(2) . . . . ?
C7 C7' N3 C8 -110.3(15) . . . . ?
C6' C7' N3 C8 -81.6(16) . . . . ?
C6 C7' N3 C7 64.0(16) . . . . ?
C6' C7' N3 C7 28.6(12) . . . . ?
N3 C10 N4 C9 1.0(15) . . . . ?
N3 C10 N4 Cu3 178.2(8) . . . . ?
C8 C9 N4 C10 -1.9(13) . . . . ?
C8 C9 N4 Cu3 -178.9(8) . . . . ?
N6 C13 N5 C11 -0.8(17) . . . . ?
N6 C13 N5 Cu2 170.7(10) . . . . ?
C12 C11 N5 C13 0.0(16) . . . . ?
C12 C11 N5 Cu2 -170.9(10) . . . . ?
N5 C13 N6 C12 1.3(18) . . . . ?
N5 C13 N6 C14 -176.0(14) . . . . ?
C11 C12 N6 C13 -1.2(16) . . . . ?
C11 C12 N6 C14 176.1(14) . . . . ?
C15 C14 N6 C13 67.7(19) . . . . ?
C15 C14 N6 C12 -109.2(14) . . . . ?
N8 C18 N7 C16 0.1(13) . . . . ?
N8 C18 N7 Cu1 168.2(8) . . . . ?
C17 C16 N7 C18 -2.6(16) . . . . ?
C17 C16 N7 Cu1 -171.8(11) . . . . ?
N1 Cu1 N7 C18 117.9(10) . . . . ?
N1 Cu1 N7 C18 -62.1(10) 2_575 . . . ?
N1 Cu1 N7 C16 -76.4(10) . . . . ?
N1 Cu1 N7 C16 103.6(10) 2_575 . . . ?
N7 C18 N8 C17 2.1(14) . . . . ?
N7 C18 N8 C19 -178.4(13) . . . . ?
C16 C17 N8 C18 -3.7(18) . . . . ?
C16 C17 N8 C19 176.8(16) . . . . ?
C20 C19 N8 C18 -103(2) . . . . ?
C20 C19 N8 C17 76(2) . . . . ?
O5 Mo2 O3 Mo1 -171.3(3) . . . . ?
O4 Mo2 O3 Mo1 -64.8(4) . . . . ?
O6 Mo2 O3 Mo1 64.7(6) 2_666 . . . ?
O13 Mo2 O3 Mo1 20.2(3) . . . . ?
O12 Mo2 O3 Mo1 100.3(3) . . . . ?
O1 Mo1 O3 Mo2 171.6(3) . . . . ?
O2 Mo1 O3 Mo2 66.1(3) . . . . ?
O9 Mo1 O3 Mo2 -59.8(6) . . . . ?
O13 Mo1 O3 Mo2 -20.6(3) . . . . ?
O10 Mo1 O3 Mo2 -99.5(3) . . . . ?
O8 Mo3 O6 Mo2 -173.6(4) . . . 2_666 ?
O7 Mo3 O6 Mo2 -65.8(4) . . . 2_666 ?
O9 Mo3 O6 Mo2 59.0(6) . . . 2_666 ?
O10 Mo3 O6 Mo2 98.7(4) . . . 2_666 ?
O12 Mo3 O6 Mo2 19.3(3) 2_666 . . 2_666 ?
O1 Mo1 O9 Mo3 67.1(4) . . . . ?
O2 Mo1 O9 Mo3 172.9(3) . . . . ?
O3 Mo1 O9 Mo3 -61.3(5) . . . . ?
O13 Mo1 O9 Mo3 -99.2(3) . . . . ?
O10 Mo1 O9 Mo3 -20.4(3) . . . . ?
O8 Mo3 O9 Mo1 -65.9(4) . . . . ?
O7 Mo3 O9 Mo1 -173.4(3) . . . . ?
O6 Mo3 O9 Mo1 61.2(6) . . . . ?
O10 Mo3 O9 Mo1 20.0(3) . . . . ?
O12 Mo3 O9 Mo1 99.5(3) 2_666 . . . ?
O11 Mo4 O10 Mo1 -114.6(5) . . . . ?
O12 Mo4 O10 Mo1 5.8(5) . . . . ?
O13 Mo4 O10 Mo1 125.7(4) 2_666 . . . ?
O11 Mo4 O10 Mo3 108.7(4) . . . . ?
O12 Mo4 O10 Mo3 -130.9(4) . . . . ?
O13 Mo4 O10 Mo3 -11.0(4) 2_666 . . . ?
O1 Mo1 O10 Mo4 123.5(4) . . . . ?
O2 Mo1 O10 Mo4 -68.8(11) . . . . ?
O9 Mo1 O10 Mo4 -135.2(4) . . . . ?
O3 Mo1 O10 Mo4 23.4(4) . . . . ?
O13 Mo1 O10 Mo4 -51.6(4) . . . . ?
O1 Mo1 O10 Mo3 -87.7(2) . . . . ?
O2 Mo1 O10 Mo3 80.0(10) . . . . ?
O9 Mo1 O10 Mo3 13.63(19) . . . . ?
O3 Mo1 O10 Mo3 172.2(2) . . . . ?
O13 Mo1 O10 Mo3 97.2(2) . . . . ?
O8 Mo3 O10 Mo4 -121.5(4) . . . . ?
O7 Mo3 O10 Mo4 76.2(12) . . . . ?
O9 Mo3 O10 Mo4 135.7(4) . . . . ?
O6 Mo3 O10 Mo4 -20.3(4) . . . . ?
O12 Mo3 O10 Mo4 53.7(4) 2_666 . . . ?
O8 Mo3 O10 Mo1 89.1(3) . . . . ?
O7 Mo3 O10 Mo1 -73.2(11) . . . . ?
O9 Mo3 O10 Mo1 -13.72(19) . . . . ?
O6 Mo3 O10 Mo1 -169.7(3) . . . . ?
O12 Mo3 O10 Mo1 -95.7(2) 2_666 . . . ?
O11 Mo4 O12 Mo3 -118.3(4) . . . 2_666 ?
O10 Mo4 O12 Mo3 121.5(3) . . . 2_666 ?
O13 Mo4 O12 Mo3 2.5(4) 2_666 . . 2_666 ?
O11 Mo4 O12 Mo2 118.2(4) . . . . ?
O10 Mo4 O12 Mo2 -2.0(4) . . . . ?
O13 Mo4 O12 Mo2 -121.1(3) 2_666 . . . ?
O5 Mo2 O12 Mo4 -129.5(4) . . . . ?
O4 Mo2 O12 Mo4 60.2(11) . . . . ?
O6 Mo2 O12 Mo4 127.3(4) 2_666 . . . ?
O3 Mo2 O12 Mo4 -30.1(4) . . . . ?
O13 Mo2 O12 Mo4 44.3(3) . . . . ?
O5 Mo2 O12 Mo3 91.2(3) . . . 2_666 ?
O4 Mo2 O12 Mo3 -79.0(10) . . . 2_666 ?
O6 Mo2 O12 Mo3 -11.9(2) 2_666 . . 2_666 ?
O3 Mo2 O12 Mo3 -169.3(2) . . . 2_666 ?
O13 Mo2 O12 Mo3 -94.88(18) . . . 2_666 ?
O1 Mo1 O13 Mo4 -71.3(11) . . . 2_666 ?
O2 Mo1 O13 Mo4 125.9(4) . . . 2_666 ?
O9 Mo1 O13 Mo4 25.8(4) . . . 2_666 ?
O3 Mo1 O13 Mo4 -133.6(4) . . . 2_666 ?
O10 Mo1 O13 Mo4 -49.9(4) . . . 2_666 ?
O1 Mo1 O13 Mo2 76.0(10) . . . . ?
O2 Mo1 O13 Mo2 -86.8(2) . . . . ?
O9 Mo1 O13 Mo2 173.1(2) . . . . ?
O3 Mo1 O13 Mo2 13.74(19) . . . . ?
O10 Mo1 O13 Mo2 97.40(19) . . . . ?
O5 Mo2 O13 Mo4 79.1(12) . . . 2_666 ?
O4 Mo2 O13 Mo4 -123.1(4) . . . 2_666 ?
O6 Mo2 O13 Mo4 -20.3(4) 2_666 . . 2_666 ?
O3 Mo2 O13 Mo4 133.2(4) . . . 2_666 ?
O12 Mo2 O13 Mo4 53.0(4) . . . 2_666 ?
O5 Mo2 O13 Mo1 -68.1(12) . . . . ?
O4 Mo2 O13 Mo1 89.7(2) . . . . ?
O6 Mo2 O13 Mo1 -167.5(3) 2_666 . . . ?
O3 Mo2 O13 Mo1 -14.0(2) . . . . ?
O12 Mo2 O13 Mo1 -94.24(19) . . . . ?
