#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:41:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179419 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/16/4331622.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_4331622
loop_
_publ_author_name
'Bo Liu'
'Jin Yang'
'Guo-Cheng Yang'
'Jian-Fang Ma'
_publ_contact_author_address
;
Key Lab of Polyoxometalate Science
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       jianfangma@yahoo.com.cn
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_phone       +86-431-85098620
_publ_section_title
;
 Four New Three-Dimensional Polyoxometalate-Based Metal-Organic Frameworks
 Constructed From [Mo6O18(O3AsPh)2]4- Polyoxoanions and Copper(I)-Organic
 Fragments: Syntheses, Structures, Electrochemistry, and Photocatalysis
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              84
_journal_page_last               94
_journal_paper_doi               10.1021/ic301257k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C24 H33 As Cu2 Mo3 N12 O12'
_chemical_formula_sum            'C24 H33 As Cu2 Mo3 N12 O12'
_chemical_formula_weight         1171.44
_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                82.996(2)
_cell_angle_beta                 82.647(2)
_cell_angle_gamma                85.451(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4894(3)
_cell_length_b                   13.0862(3)
_cell_length_c                   13.1470(3)
_cell_measurement_reflns_used    6608
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1224
_cell_measurement_theta_min      3.1371
_cell_volume                     1941.72(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13449
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  0.6201
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2006)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7617
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0425
_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)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                5025
_reflns_number_total             7617
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic301257k_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4331622
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 0.58197(10) 0.49544(8) 0.58493(7) 0.0621(3) Uani 1 1 d . . .
Cu2 Cu 1.45408(11) 0.87986(9) -0.02364(10) 0.0900(4) Uani 1 1 d . . .
As1 As 0.38107(5) 0.07186(4) 0.46453(4) 0.02432(15) Uani 1 1 d . . .
Mo1 Mo 0.62418(5) 0.20730(4) 0.53959(4) 0.03018(14) Uani 1 1 d . . .
Mo2 Mo 0.44878(5) 0.08662(4) 0.72459(4) 0.03037(14) Uani 1 1 d . . .
Mo3 Mo 0.32957(5) -0.12268(4) 0.68737(4) 0.03088(15) Uani 1 1 d . . .
C1 C 0.7944(9) 0.4639(7) 0.4456(7) 0.0826(19) Uani 1 1 d U B .
H1 H 0.8100 0.3984 0.4790 0.099 Uiso 1 1 calc R . .
C2 C 0.7170(8) 0.6112(7) 0.4102(6) 0.0674(15) Uani 1 1 d U . .
H2 H 0.6677 0.6711 0.4103 0.081 Uiso 1 1 calc R . .
C3 C 0.8738(8) 0.6762(7) 0.2753(6) 0.0725(14) Uani 1 1 d U . .
H3A H 0.8242 0.7389 0.2628 0.087 Uiso 1 1 calc R A 1
H3B H 0.8988 0.6483 0.2104 0.087 Uiso 1 1 calc R A 1
C4 C 0.981(3) 0.696(3) 0.330(2) 0.0725(17) Uani 0.278(9) 1 d PU B 1
H4A H 0.9529 0.7116 0.3995 0.087 Uiso 0.278(9) 1 calc PR B 1
H4B H 1.0318 0.6334 0.3356 0.087 Uiso 0.278(9) 1 calc PR B 1
C5 C 1.055(3) 0.783(2) 0.278(2) 0.0733(16) Uani 0.278(9) 1 d PU B 1
H5A H 1.0652 0.7731 0.2050 0.088 Uiso 0.278(9) 1 calc PR B 1
H5B H 1.1320 0.7666 0.3009 0.088 Uiso 0.278(9) 1 calc PR B 1
C4' C 0.9207(13) 0.7602(10) 0.3184(9) 0.0722(16) Uani 0.722(9) 1 d PU B 2
H4'1 H 0.9802 0.7304 0.3614 0.087 Uiso 0.722(9) 1 calc PR B 2
H4'2 H 0.8576 0.7915 0.3631 0.087 Uiso 0.722(9) 1 calc PR B 2
C5' C 0.9751(12) 0.8462(10) 0.2414(9) 0.0728(15) Uani 0.722(9) 1 d PU B 2
H5'1 H 1.0328 0.8143 0.1924 0.087 Uiso 0.722(9) 1 calc PR B 2
H5'2 H 0.9135 0.8805 0.2030 0.087 Uiso 0.722(9) 1 calc PR B 2
C6 C 1.0280(9) 0.9197(7) 0.2809(7) 0.0773(14) Uani 1 1 d U . .
H6A H 0.9429 0.9300 0.2880 0.093 Uiso 1 1 calc R B 1
H6B H 1.0506 0.9314 0.3469 0.093 Uiso 1 1 calc R B 1
C7 C 1.0670(9) 1.0079(7) 0.2122(7) 0.0797(15) Uani 1 1 d U B .
H7A H 1.1016 1.0540 0.2507 0.096 Uiso 1 1 calc R . .
H7B H 0.9999 1.0451 0.1837 0.096 Uiso 1 1 calc R . .
C8 C 1.2580(8) 0.9340(7) 0.1282(6) 0.0690(15) Uani 1 1 d U B .
H8 H 1.2964 0.9126 0.1860 0.083 Uiso 1 1 calc R . .
C9 C 1.2181(9) 0.9661(7) -0.0225(7) 0.0749(18) Uani 1 1 d U B .
H9 H 1.2249 0.9689 -0.0941 0.090 Uiso 1 1 calc R . .
C10 C 0.4617(9) 0.4180(7) 0.7841(7) 0.0780(19) Uani 1 1 d U . .
H10 H 0.4891 0.3508 0.7739 0.094 Uiso 1 1 calc R . .
C11 C 0.4370(8) 0.5754(7) 0.7598(7) 0.0741(17) Uani 1 1 d U . .
H11 H 0.4382 0.6442 0.7318 0.089 Uiso 1 1 calc R . .
C12 C 0.3054(8) 0.6004(7) 0.9239(7) 0.0789(16) Uani 1 1 d U . .
H12A H 0.3377 0.6658 0.9280 0.095 Uiso 1 1 calc R . .
H12B H 0.3004 0.5615 0.9918 0.095 Uiso 1 1 calc R . .
C13 C 0.1839(9) 0.6189(8) 0.8888(7) 0.0871(15) Uani 1 1 d U D .
H13A H 0.1900 0.6596 0.8217 0.104 Uiso 1 1 calc R . .
H13B H 0.1548 0.5531 0.8810 0.104 Uiso 1 1 calc R . .
C14 C 0.1011(9) 0.6712(8) 0.9590(7) 0.0898(16) Uani 1 1 d U . .
H14A H 0.1459 0.7198 0.9853 0.108 Uiso 1 1 calc R C 3
H14B H 0.0807 0.6195 1.0166 0.108 Uiso 1 1 calc R C 3
C15 C -0.010(2) 0.728(2) 0.9391(18) 0.0876(18) Uani 0.458(16) 1 d PU D 3
H15A H 0.0167 0.7911 0.9001 0.105 Uiso 0.458(16) 1 calc PR D 3
H15B H -0.0361 0.6894 0.8887 0.105 Uiso 0.458(16) 1 calc PR D 3
C16 C -0.098(2) 0.756(2) 0.9844(16) 0.0865(17) Uani 0.458(16) 1 d PU D 3
H16A H -0.0902 0.8271 0.9935 0.104 Uiso 0.458(16) 1 calc PR D 3
H16B H -0.1015 0.7175 1.0526 0.104 Uiso 0.458(16) 1 calc PR D 3
C15' C -0.0264(18) 0.6699(19) 0.9140(14) 0.0865(18) Uani 0.542(16) 1 d PU D 4
H15C H -0.0305 0.7242 0.8571 0.104 Uiso 0.542(16) 1 calc PR D 4
H15D H -0.0297 0.6047 0.8869 0.104 Uiso 0.542(16) 1 calc PR D 4
C16' C -0.1102(18) 0.681(2) 0.9760(14) 0.0873(17) Uani 0.542(16) 1 d PU D 4
H16C H -0.0829 0.7069 1.0344 0.105 Uiso 0.542(16) 1 calc PR D 4
H16D H -0.1374 0.6133 1.0001 0.105 Uiso 0.542(16) 1 calc PR D 4
C17 C -0.3155(9) 0.7832(8) 1.0027(7) 0.0828(17) Uani 1 1 d U D .
H17 H -0.3255 0.7811 1.0743 0.099 Uiso 1 1 calc R . .
C18 C -0.3425(9) 0.8135(8) 0.8498(7) 0.0868(19) Uani 1 1 d U D .
H18 H -0.3804 0.8352 0.7917 0.104 Uiso 1 1 calc R . .
C19 C 0.2437(6) 0.1527(5) 0.4291(5) 0.0440(12) Uani 1 1 d U . .
C20 C 0.2537(7) 0.2568(6) 0.3978(5) 0.0525(13) Uani 1 1 d U . .
H20 H 0.3254 0.2870 0.3910 0.063 Uiso 1 1 calc R . .
C21 C 0.1486(7) 0.3145(6) 0.3766(6) 0.0570(13) Uani 1 1 d U . .
H21 H 0.1499 0.3848 0.3548 0.068 Uiso 1 1 calc R . .
C22 C 0.0464(7) 0.2681(6) 0.3879(6) 0.0579(13) Uani 1 1 d U . .
H22 H -0.0220 0.3075 0.3740 0.069 Uiso 1 1 calc R . .
C23 C 0.0403(7) 0.1688(6) 0.4182(6) 0.0565(13) Uani 1 1 d U . .
H23 H -0.0316 0.1392 0.4242 0.068 Uiso 1 1 calc R . .
C24 C 0.1388(7) 0.1087(6) 0.4407(5) 0.0531(13) Uani 1 1 d U . .
H24 H 0.1340 0.0389 0.4637 0.064 Uiso 1 1 calc R . .
N1 N 0.6963(6) 0.5252(5) 0.4721(5) 0.0608(18) Uani 1 1 d . . .
N3 N 0.8136(6) 0.6015(5) 0.3498(5) 0.0674(18) Uani 1 1 d U B .
N2 N 0.8643(8) 0.5069(6) 0.3683(7) 0.091(2) Uani 1 1 d U . .
N4 N 1.1522(6) 0.9774(6) 0.1295(5) 0.0693(17) Uani 1 1 d U . .
N5 N 1.1268(7) 1.0013(6) 0.0304(6) 0.0837(19) Uani 1 1 d U B .
N6 N 1.3022(6) 0.9253(5) 0.0315(5) 0.0566(17) Uani 1 1 d . . .
N7 N 0.4908(7) 0.4986(5) 0.7141(5) 0.0614(18) Uani 1 1 d . . .
N8 N 0.3935(8) 0.4388(6) 0.8665(6) 0.086(2) Uani 1 1 d U . .
N9 N 0.3807(6) 0.5432(5) 0.8504(5) 0.0610(18) Uani 1 1 d . . .
N10 N -0.2191(8) 0.7514(7) 0.9489(6) 0.094(2) Uani 1 1 d U . .
N11 N -0.2332(9) 0.7764(8) 0.8450(7) 0.107(2) Uani 1 1 d U D .
N12 N -0.3940(6) 0.8173(5) 0.9454(5) 0.064(2) Uani 1 1 d . . .
O1 O 0.7698(4) 0.2231(3) 0.5345(3) 0.0452(11) Uani 1 1 d . . .
O2 O 0.5573(4) 0.3235(3) 0.5704(3) 0.0433(11) Uani 1 1 d . . .
O3 O 0.6030(4) 0.1263(3) 0.6704(3) 0.0322(9) Uani 1 1 d . . .
O5 O 0.3813(4) 0.2023(3) 0.7540(3) 0.0433(11) Uani 1 1 d . . .
O6 O 0.4815(4) 0.0255(3) 0.8409(3) 0.0411(11) Uani 1 1 d . . .
O4 O 0.4399(3) 0.1346(3) 0.5509(3) 0.0279(9) Uani 1 1 d . . .
O7 O 0.3129(4) 0.0189(3) 0.7101(3) 0.0334(10) Uani 1 1 d . . .
O8 O 0.3742(4) -0.1784(3) 0.8023(3) 0.0424(11) Uani 1 1 d . . .
O9 O 0.1847(4) -0.1453(4) 0.6984(3) 0.0476(12) Uani 1 1 d . . .
O10 O 0.3974(4) -0.2266(3) 0.6033(3) 0.0347(10) Uani 1 1 d . . .
O11 O 0.3366(3) -0.0460(3) 0.5178(3) 0.0293(9) Uani 1 1 d . . .
O12 O 0.4779(3) 0.0608(3) 0.3574(3) 0.0258(9) 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'
As As 0.0499 2.0058 '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
N1 Cu1 N7 161.7(3) . .
N1 Cu1 O2 100.4(2) . .
N7 Cu1 O2 95.8(2) . .
N6 Cu2 N12 168.8(3) . 1_754
O12 As1 O11 110.66(18) . .
O12 As1 O4 110.64(18) . .
O11 As1 O4 111.95(18) . .
O12 As1 C19 109.9(2) . .
O11 As1 C19 106.8(3) . .
O4 As1 C19 106.8(2) . .
O1 Mo1 O2 104.3(2) . .
O1 Mo1 O3 98.23(19) . .
O2 Mo1 O3 100.73(18) . .
O1 Mo1 O10 101.7(2) . 2_656
O2 Mo1 O10 96.91(18) . 2_656
O3 Mo1 O10 149.10(18) . 2_656
O1 Mo1 O11 91.07(18) . 2_656
O2 Mo1 O11 163.74(19) . 2_656
O3 Mo1 O11 82.03(14) . 2_656
O10 Mo1 O11 74.31(14) 2_656 2_656
O1 Mo1 O4 163.51(17) . .
O2 Mo1 O4 91.42(18) . .
O3 Mo1 O4 73.45(15) . .
O10 Mo1 O4 81.00(16) 2_656 .
O11 Mo1 O4 73.89(13) 2_656 .
O6 Mo2 O5 104.0(2) . .
O6 Mo2 O7 99.91(19) . .
O5 Mo2 O7 98.4(2) . .
O6 Mo2 O3 98.02(19) . .
O5 Mo2 O3 101.1(2) . .
O7 Mo2 O3 149.32(16) . .
O6 Mo2 O4 164.47(17) . .
O5 Mo2 O4 91.08(16) . .
O7 Mo2 O4 81.35(15) . .
O3 Mo2 O4 74.90(15) . .
O6 Mo2 O12 90.58(17) . 2_656
O5 Mo2 O12 165.06(17) . 2_656
O7 Mo2 O12 75.33(15) . 2_656
O3 Mo2 O12 79.81(15) . 2_656
O4 Mo2 O12 74.68(12) . 2_656
O9 Mo3 O8 104.2(2) . .
O9 Mo3 O7 98.4(2) . .
O8 Mo3 O7 100.86(19) . .
O9 Mo3 O10 101.1(2) . .
O8 Mo3 O10 97.91(18) . .
O7 Mo3 O10 148.60(16) . .
O9 Mo3 O11 94.57(18) . .
O8 Mo3 O11 160.81(19) . .
O7 Mo3 O11 80.06(14) . .
O10 Mo3 O11 74.10(14) . .
O9 Mo3 O12 167.14(17) . 2_656
O8 Mo3 O12 87.90(18) . 2_656
O7 Mo3 O12 74.64(15) . 2_656
O10 Mo3 O12 81.17(16) . 2_656
O11 Mo3 O12 73.77(13) . 2_656
N2 C1 N1 113.1(8) . .
N2 C1 H1 123.5 . .
N1 C1 H1 123.5 . .
N3 C2 N1 111.6(8) . .
N3 C2 H2 124.2 . .
N1 C2 H2 124.2 . .
N3 C3 C4' 115.6(8) . .
N3 C3 C4 102.3(13) . .
C4' C3 C4 40.6(12) . .
N3 C3 H3A 111.3 . .
C4' C3 H3A 70.8 . .
C4 C3 H3A 111.3 . .
N3 C3 H3B 111.3 . .
C4' C3 H3B 129.2 . .
C4 C3 H3B 111.3 . .
H3A C3 H3B 109.2 . .
C5 C4 C3 116(2) . .
C5 C4 H4A 108.3 . .
C3 C4 H4A 108.3 . .
C5 C4 H4B 108.3 . .
C3 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
C4 C5 C6 129(2) . .
C4 C5 H5A 105.0 . .
C6 C5 H5A 105.0 . .
C4 C5 H5B 105.0 . .
C6 C5 H5B 105.0 . .
H5A C5 H5B 105.9 . .
C3 C4' C5' 117.0(10) . .
C3 C4' H4'1 108.0 . .
C5' C4' H4'1 108.0 . .
C3 C4' H4'2 108.0 . .
C5' C4' H4'2 108.0 . .
H4'1 C4' H4'2 107.3 . .
C6 C5' C4' 117.1(10) . .
C6 C5' H5'1 108.0 . .
C4' C5' H5'1 108.0 . .
C6 C5' H5'2 108.0 . .
C4' C5' H5'2 108.0 . .
H5'1 C5' H5'2 107.3 . .
C5' C6 C7 118.3(9) . .
C5' C6 C5 45.5(13) . .
C7 C6 C5 133.2(12) . .
C5' C6 H6A 66.7 . .
C7 C6 H6A 103.9 . .
C5 C6 H6A 103.9 . .
C5' C6 H6B 137.8 . .
C7 C6 H6B 103.9 . .
C5 C6 H6B 103.9 . .
H6A C6 H6B 105.4 . .
C6 C7 N4 111.2(8) . .
C6 C7 H7A 109.4 . .
N4 C7 H7A 109.4 . .
C6 C7 H7B 109.4 . .
N4 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
N4 C8 N6 108.9(8) . .
N4 C8 H8 125.5 . .
N6 C8 H8 125.5 . .
N5 C9 N6 114.8(8) . .
N5 C9 H9 122.6 . .
N6 C9 H9 122.6 . .
N8 C10 N7 116.6(8) . .
N8 C10 H10 121.7 . .
N7 C10 H10 121.7 . .
N7 C11 N9 111.5(8) . .
N7 C11 H11 124.2 . .
N9 C11 H11 124.2 . .
N9 C12 C13 108.8(8) . .
N9 C12 H12A 109.9 . .
C13 C12 H12A 109.9 . .
N9 C12 H12B 109.9 . .
C13 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
C14 C13 C12 113.2(9) . .
C14 C13 H13A 108.9 . .
C12 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
C12 C13 H13B 108.9 . .
H13A C13 H13B 107.8 . .
C13 C14 C15 128.3(14) . .
C13 C14 C15' 104.9(11) . .
C15 C14 C15' 33.1(12) . .
C13 C14 H14A 105.2 . .
C15 C14 H14A 105.2 . .
C15' C14 H14A 138.2 . .
C13 C14 H14B 105.2 . .
C15 C14 H14B 105.2 . .
C15' C14 H14B 93.3 . .
H14A C14 H14B 105.9 . .
C16 C15 C14 139(2) . .
C16 C15 H15A 102.2 . .
C14 C15 H15A 102.2 . .
C16 C15 H15B 102.2 . .
C14 C15 H15B 102.2 . .
H15A C15 H15B 104.8 . .
C15 C16 N10 124(2) . .
C15 C16 H16A 106.2 . .
N10 C16 H16A 106.2 . .
C15 C16 H16B 106.2 . .
N10 C16 H16B 106.2 . .
H16A C16 H16B 106.4 . .
C16' C15' C14 114.6(18) . .
C16' C15' H15C 108.6 . .
C14 C15' H15C 108.6 . .
C16' C15' H15D 108.6 . .
C14 C15' H15D 108.6 . .
H15C C15' H15D 107.6 . .
C15' C16' N10 121.6(16) . .
C15' C16' H16C 106.9 . .
N10 C16' H16C 106.9 . .
C15' C16' H16D 106.9 . .
N10 C16' H16D 106.9 . .
H16C C16' H16D 106.7 . .
N12 C17 N10 111.6(8) . .
N12 C17 H17 124.2 . .
N10 C17 H17 124.2 . .
N11 C18 N12 113.4(9) . .
N11 C18 H18 123.3 . .
N12 C18 H18 123.3 . .
C24 C19 C20 122.2(6) . .
C24 C19 As1 119.8(5) . .
C20 C19 As1 118.0(6) . .
C19 C20 C21 115.9(8) . .
C19 C20 H20 122.0 . .
C21 C20 H20 122.0 . .
C22 C21 C20 120.3(8) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 122.0(7) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C22 C23 C24 120.6(8) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C19 C24 C23 119.0(8) . .
C19 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C2 N1 C1 101.6(7) . .
C2 N1 Cu1 131.8(6) . .
C1 N1 Cu1 125.7(6) . .
C2 N3 N2 110.0(7) . .
C2 N3 C3 130.5(7) . .
N2 N3 C3 119.3(7) . .
C1 N2 N3 103.5(7) . .
C8 N4 N5 109.1(7) . .
C8 N4 C7 132.2(8) . .
N5 N4 C7 118.5(7) . .
C9 N5 N4 103.0(7) . .
C9 N6 C8 104.0(7) . .
C9 N6 Cu2 125.5(6) . .
C8 N6 Cu2 130.2(6) . .
C11 N7 C10 101.1(7) . .
C11 N7 Cu1 131.2(6) . .
C10 N7 Cu1 127.6(6) . .
C10 N8 N9 101.3(7) . .
C11 N9 N8 109.4(7) . .
C11 N9 C12 130.2(7) . .
N8 N9 C12 120.2(7) . .
C17 N10 N11 107.6(8) . .
C17 N10 C16 122.1(12) . .
N11 N10 C16 119.6(11) . .
C17 N10 C16' 133.7(10) . .
N11 N10 C16' 117.8(10) . .
C16 N10 C16' 38.5(11) . .
C18 N11 N10 101.9(8) . .
C17 N12 C18 105.2(8) . .
C17 N12 Cu2 131.4(6) . 1_356
C18 N12 Cu2 122.9(6) . 1_356
Mo1 O2 Cu1 146.3(3) . .
Mo1 O3 Mo2 118.7(2) . .
As1 O4 Mo2 128.77(19) . .
As1 O4 Mo1 130.66(19) . .
Mo2 O4 Mo1 89.23(13) . .
Mo2 O7 Mo3 118.9(2) . .
Mo1 O10 Mo3 117.86(19) 2_656 .
As1 O11 Mo1 130.8(2) . 2_656
As1 O11 Mo3 129.9(2) . .
Mo1 O11 Mo3 89.67(12) 2_656 .
As1 O12 Mo2 130.39(19) . 2_656
As1 O12 Mo3 130.08(19) . 2_656
Mo2 O12 Mo3 86.82(12) 2_656 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.876(7) .
Cu1 N7 1.881(7) .
Cu1 O2 2.324(4) .
Cu2 N6 1.882(6) .
Cu2 N12 1.885(6) 1_754
As1 O12 1.693(4) .
As1 O11 1.703(4) .
As1 O4 1.713(4) .
As1 C19 1.906(6) .
Mo1 O1 1.693(5) .
Mo1 O2 1.718(4) .
Mo1 O3 1.906(4) .
Mo1 O10 1.910(4) 2_656
Mo1 O11 2.318(4) 2_656
Mo1 O4 2.369(4) .
Mo2 O6 1.709(4) .
Mo2 O5 1.709(4) .
Mo2 O7 1.897(4) .
Mo2 O3 1.911(4) .
Mo2 O4 2.306(3) .
Mo2 O12 2.369(4) 2_656
Mo3 O9 1.699(5) .
Mo3 O8 1.717(4) .
Mo3 O7 1.903(4) .
Mo3 O10 1.912(4) .
Mo3 O11 2.325(3) .
Mo3 O12 2.393(4) 2_656
C1 N2 1.310(11) .
C1 N1 1.363(11) .
C1 H1 0.9300 .
C2 N3 1.287(10) .
C2 N1 1.325(10) .
C2 H2 0.9300 .
C3 N3 1.447(10) .
C3 C4' 1.464(15) .
C3 C4 1.56(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.51(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.80(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C4' C5' 1.534(16) .
C4' H4'1 0.9700 .
C4' H4'2 0.9700 .
C5' C6 1.364(15) .
C5' H5'1 0.9700 .
C5' H5'2 0.9700 .
C6 C7 1.439(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N4 1.440(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N4 1.299(11) .
C8 N6 1.323(9) .
C8 H8 0.9300 .
C9 N5 1.270(11) .
C9 N6 1.313(10) .
C9 H9 0.9300 .
C10 N8 1.297(11) .
C10 N7 1.345(10) .
C10 H10 0.9300 .
C11 N7 1.306(10) .
C11 N9 1.319(10) .
C11 H11 0.9300 .
C12 N9 1.450(10) .
C12 C13 1.518(13) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.432(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.46(2) .
C14 C15' 1.65(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.17(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N10 1.53(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C15' C16' 1.19(2) .
C15' H15C 0.9700 .
C15' H15D 0.9700 .
C16' N10 1.545(19) .
C16' H16C 0.9700 .
C16' H16D 0.9700 .
C17 N12 1.268(11) .
C17 N10 1.303(11) .
C17 H17 0.9300 .
C18 N11 1.307(12) .
C18 N12 1.325(10) .
C18 H18 0.9300 .
C19 C24 1.360(10) .
C19 C20 1.383(10) .
C20 C21 1.414(10) .
C20 H20 0.9300 .
C21 C22 1.347(11) .
C21 H21 0.9300 .
C22 C23 1.317(10) .
C22 H22 0.9300 .
C23 C24 1.369(10) .
C23 H23 0.9300 .
C24 H24 0.9300 .
N3 N2 1.334(9) .
N4 N5 1.365(10) .
N8 N9 1.357(9) .
N10 N11 1.392(11) .
N12 Cu2 1.885(6) 1_356
O10 Mo1 1.910(4) 2_656
O11 Mo1 2.318(4) 2_656
O12 Mo2 2.369(4) 2_656
O12 Mo3 2.393(4) 2_656
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_4
N3 C3 C4 C5 -172(2) . .
C4' C3 C4 C5 -57(2) . .
C3 C4 C5 C6 80(4) . .
N3 C3 C4' C5' -174.6(10) . .
C4 C3 C4' C5' 107(2) . .
C3 C4' C5' C6 -174.5(11) . .
C4' C5' C6 C7 -172.6(10) . .
C4' C5' C6 C5 63.3(16) . .
C4 C5 C6 C5' -67(3) . .
C4 C5 C6 C7 -156(3) . .
C5' C6 C7 N4 -59.9(13) . .
C5 C6 C7 N4 -6(2) . .
N9 C12 C13 C14 177.4(8) . .
C12 C13 C14 C15 160.4(18) . .
C12 C13 C14 C15' -173.1(11) . .
C13 C14 C15 C16 159(4) . .
C15' C14 C15 C16 107(5) . .
C14 C15 C16 N10 -139(4) . .
C13 C14 C15' C16' 158.6(19) . .
C15 C14 C15' C16' -61(2) . .
C14 C15' C16' N10 138(2) . .
O12 As1 C19 C24 114.7(5) . .
O11 As1 C19 C24 -5.3(6) . .
O4 As1 C19 C24 -125.2(5) . .
O12 As1 C19 C20 -68.9(6) . .
O11 As1 C19 C20 171.0(5) . .
O4 As1 C19 C20 51.1(6) . .
C24 C19 C20 C21 -1.1(10) . .
As1 C19 C20 C21 -177.4(5) . .
C19 C20 C21 C22 0.4(10) . .
C20 C21 C22 C23 -0.3(12) . .
C21 C22 C23 C24 0.9(12) . .
C20 C19 C24 C23 1.7(10) . .
As1 C19 C24 C23 177.9(5) . .
C22 C23 C24 C19 -1.5(11) . .
N3 C2 N1 C1 2.7(11) . .
N3 C2 N1 Cu1 172.1(7) . .
N2 C1 N1 C2 -4.6(12) . .
N2 C1 N1 Cu1 -174.8(7) . .
N7 Cu1 N1 C2 -60.2(14) . .
O2 Cu1 N1 C2 148.3(8) . .
N7 Cu1 N1 C1 106.9(11) . .
O2 Cu1 N1 C1 -44.6(8) . .
N1 C2 N3 N2 -0.1(11) . .
N1 C2 N3 C3 -175.6(9) . .
C4' C3 N3 C2 66.5(14) . .
C4 C3 N3 C2 107.2(17) . .
C4' C3 N3 N2 -108.7(11) . .
C4 C3 N3 N2 -67.9(16) . .
N1 C1 N2 N3 4.6(13) . .
C2 N3 N2 C1 -2.7(12) . .
C3 N3 N2 C1 173.4(9) . .
N6 C8 N4 N5 -2.1(11) . .
N6 C8 N4 C7 -177.6(9) . .
C6 C7 N4 C8 -65.3(14) . .
C6 C7 N4 N5 119.5(10) . .
N6 C9 N5 N4 -2.6(12) . .
C8 N4 N5 C9 2.8(10) . .
C7 N4 N5 C9 179.0(8) . .
N5 C9 N6 C8 1.4(12) . .
N5 C9 N6 Cu2 -172.8(7) . .
N4 C8 N6 C9 0.5(11) . .
N4 C8 N6 Cu2 174.4(6) . .
N12 Cu2 N6 C9 -154.6(15) 1_754 .
N12 Cu2 N6 C8 33(2) 1_754 .
N9 C11 N7 C10 0.4(11) . .
N9 C11 N7 Cu1 179.0(6) . .
N8 C10 N7 C11 1.4(12) . .
N8 C10 N7 Cu1 -177.2(7) . .
N1 Cu1 N7 C11 50.0(15) . .
O2 Cu1 N7 C11 -158.1(8) . .
N1 Cu1 N7 C10 -131.8(10) . .
O2 Cu1 N7 C10 20.1(8) . .
N7 C10 N8 N9 -2.5(12) . .
N7 C11 N9 N8 -2.0(11) . .
N7 C11 N9 C12 -176.3(9) . .
C10 N8 N9 C11 2.6(11) . .
C10 N8 N9 C12 177.6(9) . .
C13 C12 N9 C11 80.1(13) . .
C13 C12 N9 N8 -93.7(10) . .
N12 C17 N10 N11 6.0(13) . .
N12 C17 N10 C16 150.1(15) . .
N12 C17 N10 C16' -162.6(17) . .
C15 C16 N10 C17 180(2) . .
C15 C16 N10 N11 -40(3) . .
C15 C16 N10 C16' 58(3) . .
C15' C16' N10 C17 -173(2) . .
C15' C16' N10 N11 19(3) . .
C15' C16' N10 C16 -85(3) . .
N12 C18 N11 N10 2.5(13) . .
C17 N10 N11 C18 -4.9(13) . .
C16 N10 N11 C18 -150.1(15) . .
C16' N10 N11 C18 165.8(15) . .
N10 C17 N12 C18 -4.3(13) . .
N10 C17 N12 Cu2 -175.9(7) . 1_356
N11 C18 N12 C17 0.9(14) . .
N11 C18 N12 Cu2 173.4(8) . 1_356
O1 Mo1 O2 Cu1 13.1(5) . .
O3 Mo1 O2 Cu1 114.6(4) . .
O10 Mo1 O2 Cu1 -90.9(4) 2_656 .
O11 Mo1 O2 Cu1 -147.0(4) 2_656 .
O4 Mo1 O2 Cu1 -172.0(4) . .
N1 Cu1 O2 Mo1 36.8(5) . .
N7 Cu1 O2 Mo1 -134.6(5) . .
O1 Mo1 O3 Mo2 177.4(2) . .
O2 Mo1 O3 Mo2 71.1(3) . .
O10 Mo1 O3 Mo2 -52.7(4) 2_656 .
O11 Mo1 O3 Mo2 -92.7(2) 2_656 .
O4 Mo1 O3 Mo2 -17.22(19) . .
O6 Mo2 O3 Mo1 -176.6(2) . .
O5 Mo2 O3 Mo1 -70.5(3) . .
O7 Mo2 O3 Mo1 58.1(4) . .
O4 Mo2 O3 Mo1 17.58(19) . .
O12 Mo2 O3 Mo1 94.3(2) 2_656 .
O12 As1 O4 Mo2 -130.0(2) . .
O11 As1 O4 Mo2 -6.1(3) . .
C19 As1 O4 Mo2 110.4(3) . .
O12 As1 O4 Mo1 1.8(3) . .
O11 As1 O4 Mo1 125.8(2) . .
C19 As1 O4 Mo1 -117.7(3) . .
O6 Mo2 O4 As1 68.8(8) . .
O5 Mo2 O4 As1 -125.5(3) . .
O7 Mo2 O4 As1 -27.1(3) . .
O3 Mo2 O4 As1 133.3(3) . .
O12 Mo2 O4 As1 50.0(2) 2_656 .
O6 Mo2 O4 Mo1 -76.8(7) . .
O5 Mo2 O4 Mo1 88.96(18) . .
O7 Mo2 O4 Mo1 -172.69(15) . .
O3 Mo2 O4 Mo1 -12.30(14) . .
O12 Mo2 O4 Mo1 -95.63(13) 2_656 .
O1 Mo1 O4 As1 -70.6(6) . .
O2 Mo1 O4 As1 127.1(3) . .
O3 Mo1 O4 As1 -132.1(3) . .
O10 Mo1 O4 As1 30.4(2) 2_656 .
O11 Mo1 O4 As1 -45.8(2) 2_656 .
O1 Mo1 O4 Mo2 73.9(6) . .
O2 Mo1 O4 Mo2 -88.36(17) . .
O3 Mo1 O4 Mo2 12.42(14) . .
O10 Mo1 O4 Mo2 174.87(15) 2_656 .
O11 Mo1 O4 Mo2 98.71(13) 2_656 .
O6 Mo2 O7 Mo3 -68.9(2) . .
O5 Mo2 O7 Mo3 -174.8(2) . .
O3 Mo2 O7 Mo3 56.0(4) . .
O4 Mo2 O7 Mo3 95.4(2) . .
O12 Mo2 O7 Mo3 19.05(18) 2_656 .
O9 Mo3 O7 Mo2 172.1(2) . .
O8 Mo3 O7 Mo2 65.8(3) . .
O10 Mo3 O7 Mo2 -59.8(4) . .
O11 Mo3 O7 Mo2 -94.7(2) . .
O12 Mo3 O7 Mo2 -18.91(18) 2_656 .
O9 Mo3 O10 Mo1 73.5(3) . 2_656
O8 Mo3 O10 Mo1 179.7(3) . 2_656
O7 Mo3 O10 Mo1 -53.9(5) . 2_656
O11 Mo3 O10 Mo1 -18.1(2) . 2_656
O12 Mo3 O10 Mo1 -93.7(2) 2_656 2_656
O12 As1 O11 Mo1 -5.4(3) . 2_656
O4 As1 O11 Mo1 -129.3(2) . 2_656
C19 As1 O11 Mo1 114.2(3) . 2_656
O12 As1 O11 Mo3 130.1(2) . .
O4 As1 O11 Mo3 6.1(3) . .
C19 As1 O11 Mo3 -110.4(3) . .
O9 Mo3 O11 As1 124.9(3) . .
O8 Mo3 O11 As1 -67.3(6) . .
O7 Mo3 O11 As1 27.2(3) . .
O10 Mo3 O11 As1 -134.8(3) . .
O12 Mo3 O11 As1 -49.6(2) 2_656 .
O9 Mo3 O11 Mo1 -87.18(18) . 2_656
O8 Mo3 O11 Mo1 80.6(5) . 2_656
O7 Mo3 O11 Mo1 175.07(17) . 2_656
O10 Mo3 O11 Mo1 13.10(16) . 2_656
O12 Mo3 O11 Mo1 98.32(14) 2_656 2_656
O11 As1 O12 Mo2 1.5(3) . 2_656
O4 As1 O12 Mo2 126.2(2) . 2_656
C19 As1 O12 Mo2 -116.1(3) . 2_656
O11 As1 O12 Mo3 -126.9(2) . 2_656
O4 As1 O12 Mo3 -2.2(3) . 2_656
C19 As1 O12 Mo3 115.5(3) . 2_656
