#------------------------------------------------------------------------------
#$Date: 2017-04-14 05:15:03 +0300 (Fri, 14 Apr 2017) $
#$Revision: 195438 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/80/7228072.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_7228072
loop_
_publ_author_name
'Cong, Bowen'
'Su, Zhanhua'
'Zhao, Zhifeng'
'yu, baoyi'
'Zhao, Wenqi'
'Xia, Lin'
'ma, xiujuan'
'Zhou, Baibin'
_publ_section_title
;
 Assembly of Six [HxAs2Mo6O26](6-x)- Clusters-Based Hybrid Materials from
 1D Chain to 3D Framework with Multiple Cu-N Complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00319F
_journal_year                    2017
_chemical_formula_moiety         'C40 H66 As2 Cu2 Mo6 N24 O26, O'
_chemical_formula_sum            'C40 H66 As2 Cu2 Mo6 N24 O27'
_chemical_formula_weight         2167.73
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-04-06 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.7490(10)
_cell_angle_beta                 105.5370(10)
_cell_angle_gamma                111.8780(10)
_cell_formula_units_Z            1
_cell_length_a                   12.5599(15)
_cell_length_b                   12.7481(15)
_cell_length_c                   13.3670(16)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.64
_cell_volume                     1824.8(4)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16487
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_min         2.644
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1021 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.4955. The λ/2 correction factor is 0.00150.'
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0498P)²+4.2777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8084
_reflns_number_total             8785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00319f2.cif
_cod_data_source_block           zwq102_0m
_cod_database_code               7228072
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O14(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B), C20(H20A,H20B), C19(H19A,H19B),
 C18(H18A,H18B), C9(H9A,H9B), C8(H8A,H8B), C11(H11A,H11B), C10(H10A,H10B),
 C12(H12A,H12B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C16(H16), C15(H15), C14(H14), C7(H7), C6(H6), C2(H2), C17(H17)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.26890(3) 0.31894(3) 0.05422(2) 0.01898(8) Uani 1 1 d . . .
Mo2 Mo 0.55885(3) 0.41330(3) 0.21782(2) 0.01867(8) Uani 1 1 d . . .
Mo3 Mo 0.78994(3) 0.60353(3) 0.17114(2) 0.02486(9) Uani 1 1 d . . .
As1 As 0.50810(3) 0.37959(3) -0.07100(3) 0.01880(9) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.02031(13) Uani 1 2 d S T P
Cu2 Cu 1.0000 0.0000 1.0000 0.02208(13) Uani 1 2 d S T P
O4 O 0.4072(2) 0.2887(2) 0.1144(2) 0.0218(5) Uani 1 1 d . . .
O8 O 0.6864(2) 0.5684(2) 0.25462(19) 0.0241(5) Uani 1 1 d . . .
O3 O 0.2049(2) 0.4016(2) -0.0281(2) 0.0247(5) Uani 1 1 d . . .
O12 O 0.5551(2) 0.4908(2) -0.1291(2) 0.0225(5) Uani 1 1 d . . .
O5 O 0.3565(2) 0.3352(2) -0.0829(2) 0.0246(5) Uani 1 1 d . . .
O9 O 0.6030(2) 0.4226(3) 0.0627(2) 0.0252(5) Uani 1 1 d . . .
O6 O 0.5143(3) 0.4397(3) 0.3269(2) 0.0277(6) Uani 1 1 d . . .
O1 O 0.1603(3) 0.1757(3) -0.0123(2) 0.0321(6) Uani 1 1 d . . .
O2 O 0.2368(3) 0.3540(3) 0.1674(2) 0.0299(6) Uani 1 1 d . . .
O7 O 0.6376(3) 0.3325(3) 0.2482(2) 0.0347(7) Uani 1 1 d . . .
N7 N 0.8699(3) 0.0242(3) 0.8935(3) 0.0263(6) Uani 1 1 d . . .
O11 O 0.8906(3) 0.7463(3) 0.2437(3) 0.0461(8) Uani 1 1 d . . .
N1 N 0.6088(3) 0.4267(3) 0.5638(2) 0.0252(6) Uani 1 1 d . . .
N10 N 0.9677(3) 0.0816(3) 1.1255(3) 0.0272(7) Uani 1 1 d . . .
N4 N 0.3533(3) 0.3451(3) 0.4643(3) 0.0267(6) Uani 1 1 d . . .
O10 O 0.8671(3) 0.5220(4) 0.2017(3) 0.0503(10) Uani 1 1 d . . .
O13 O 0.5210(3) 0.2627(3) -0.1396(3) 0.0422(8) Uani 1 1 d . . .
N3 N 0.7140(3) 0.3661(3) 0.6765(3) 0.0305(7) Uani 1 1 d . . .
N5 N 0.2237(4) 0.1836(3) 0.4761(3) 0.0387(8) Uani 1 1 d . . .
N12 N 0.9316(4) 0.2034(3) 1.2298(3) 0.0309(7) Uani 1 1 d . . .
C1 C 0.6350(4) 0.4122(4) 0.6618(3) 0.0288(8) Uani 1 1 d . . .
H1 H 0.6023 0.4316 0.7129 0.035 Uiso 1 1 calc R . .
N8 N 0.6942(4) -0.0060(4) 0.7815(4) 0.0498(11) Uani 1 1 d . . .
N6 N 0.2138(5) 0.1595(4) 0.3706(4) 0.0580(13) Uani 1 1 d . . .
C16 C 0.9701(4) 0.1877(4) 1.1486(3) 0.0302(8) Uani 1 1 d . . .
H16 H 0.9955 0.2433 1.1125 0.036 Uiso 1 1 calc R . .
C15 C 0.7495(4) -0.0380(4) 0.8620(4) 0.0367(9) Uani 1 1 d . . .
H15 H 0.7098 -0.0952 0.8913 0.044 Uiso 1 1 calc R . .
N9 N 0.7784(4) 0.0802(4) 0.7587(4) 0.0526(12) Uani 1 1 d . . .
C14 C 0.8826(4) 0.0958(4) 0.8285(4) 0.0378(10) Uani 1 1 d . . .
H14 H 0.9587 0.1511 0.8333 0.045 Uiso 1 1 calc R . .
C5 C 0.9460(4) 0.4426(4) 0.9610(3) 0.0341(9) Uani 1 1 d . . .
H5A H 0.8848 0.4159 0.9942 0.041 Uiso 1 1 calc R . .
H5B H 0.9743 0.3822 0.9485 0.041 Uiso 1 1 calc R . .
C7 C 0.3072(5) 0.2929(4) 0.5304(4) 0.0403(10) Uani 1 1 d . . .
H7 H 0.3304 0.3282 0.6045 0.048 Uiso 1 1 calc R . .
N11 N 0.9034(5) 0.1057(4) 1.2649(3) 0.0507(12) Uani 1 1 d . . .
N2 N 0.7408(5) 0.3466(5) 0.5855(3) 0.0539(13) Uani 1 1 d . . .
C3 C 0.7751(5) 0.3458(4) 0.7753(4) 0.0397(10) Uani 1 1 d . . .
H3A H 0.8004 0.2844 0.7562 0.048 Uiso 1 1 calc R . .
H3B H 0.7176 0.3183 0.8118 0.048 Uiso 1 1 calc R . .
C4 C 0.8865(4) 0.4575(4) 0.8520(3) 0.0319(8) Uani 1 1 d . . .
H4A H 0.8622 0.5208 0.8650 0.038 Uiso 1 1 calc R . .
H4B H 0.9469 0.4807 0.8175 0.038 Uiso 1 1 calc R . .
C20 C 0.9668(5) 0.4702(4) 1.4397(3) 0.0415(11) Uani 1 1 d . . .
H20A H 0.9929 0.5279 1.4017 0.050 Uiso 1 1 calc R . .
H20B H 0.8792 0.4438 1.4231 0.050 Uiso 1 1 calc R . .
C6 C 0.2915(5) 0.2593(4) 0.3671(4) 0.0472(13) Uani 1 1 d . . .
H6 H 0.3036 0.2706 0.3034 0.057 Uiso 1 1 calc R . .
C2 C 0.6736(5) 0.3824(6) 0.5194(4) 0.0485(13) Uani 1 1 d . . .
H2 H 0.6710 0.3777 0.4485 0.058 Uiso 1 1 calc R . .
C17 C 0.9286(6) 0.0359(4) 1.1996(4) 0.0480(13) Uani 1 1 d . . .
H17 H 0.9200 -0.0385 1.2045 0.058 Uiso 1 1 calc R . .
C19 C 0.9887(5) 0.3643(5) 1.3968(4) 0.0464(12) Uani 1 1 d . . .
H19A H 1.0751 0.3910 1.4068 0.056 Uiso 1 1 calc R . .
H19B H 0.9684 0.3087 1.4378 0.056 Uiso 1 1 calc R . .
C18 C 0.9118(5) 0.3037(4) 1.2785(4) 0.0393(10) Uani 1 1 d . . .
H18A H 0.8257 0.2754 1.2698 0.047 Uiso 1 1 calc R . .
H18B H 0.9297 0.3613 1.2389 0.047 Uiso 1 1 calc R . .
C9 C 0.2012(5) -0.0012(4) 0.5224(4) 0.0437(11) Uani 1 1 d . . .
H9A H 0.1499 -0.0618 0.5465 0.052 Uiso 1 1 calc R . .
H9B H 0.1948 -0.0388 0.4502 0.052 Uiso 1 1 calc R . .
C8 C 0.1534(5) 0.0920(5) 0.5162(5) 0.0530(14) Uani 1 1 d . . .
H8A H 0.0676 0.0539 0.4682 0.064 Uiso 1 1 calc R . .
H8B H 0.1578 0.1284 0.5880 0.064 Uiso 1 1 calc R . .
C11 C 0.3780(5) -0.0406(7) 0.6144(6) 0.0691(19) Uani 1 1 d . . .
H11A H 0.3680 -0.0876 0.5444 0.083 Uiso 1 1 calc R . .
H11B H 0.3301 -0.0932 0.6470 0.083 Uiso 1 1 calc R . .
C10 C 0.3326(6) 0.0496(6) 0.5985(5) 0.0636(16) Uani 1 1 d . . .
H10A H 0.3846 0.1048 0.5704 0.076 Uiso 1 1 calc R . .
H10B H 0.3403 0.0940 0.6687 0.076 Uiso 1 1 calc R . .
C12 C 0.5149(6) 0.0203(6) 0.6887(7) 0.0718(19) Uani 1 1 d . . .
H12A H 0.5624 0.0713 0.6547 0.086 Uiso 1 1 calc R . .
H12B H 0.5246 0.0697 0.7574 0.086 Uiso 1 1 calc R . .
C13 C 0.5628(6) -0.0650(7) 0.7096(7) 0.083(2) Uani 1 1 d . . .
H13A H 0.5535 -0.1141 0.6410 0.099 Uiso 1 1 calc R . .
H13B H 0.5152 -0.1162 0.7433 0.099 Uiso 1 1 calc R . .
O14 O 0.6590(17) 0.2042(14) 1.0313(10) 0.139(7) Uani 0.5 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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Mo1 O12 74.21(10) . 2_665
O4 Mo1 O5 79.24(10) . .
O3 Mo1 O4 147.07(11) . .
O3 Mo1 O12 81.37(10) . 2_665
O3 Mo1 O5 73.37(10) . .
O5 Mo1 O12 75.34(9) . 2_665
O1 Mo1 O4 98.71(13) . .
O1 Mo1 O3 101.42(13) . .
O1 Mo1 O12 168.64(12) . 2_665
O1 Mo1 O5 94.78(12) . .
O2 Mo1 O4 100.31(12) . .
O2 Mo1 O3 100.09(12) . .
O2 Mo1 O12 86.93(12) . 2_665
O2 Mo1 O5 161.75(12) . .
O2 Mo1 O1 103.28(15) . .
O4 Mo2 O12 73.95(10) . 2_665
O4 Mo2 O9 81.43(10) . .
O8 Mo2 O4 148.07(10) . .
O8 Mo2 O12 79.20(10) . 2_665
O8 Mo2 O9 75.06(10) . .
O9 Mo2 O12 74.79(9) . 2_665
O6 Mo2 O4 100.00(12) . .
O6 Mo2 O8 96.49(12) . .
O6 Mo2 O12 89.11(11) . 2_665
O6 Mo2 O9 162.86(12) . .
O7 Mo2 O4 99.10(14) . .
O7 Mo2 O8 102.91(14) . .
O7 Mo2 O12 165.59(12) . 2_665
O7 Mo2 O9 91.86(12) . .
O7 Mo2 O6 104.68(14) . .
O8 Mo3 O3 145.58(11) . 2_665
O8 Mo3 O5 81.08(10) . 2_665
O8 Mo3 O9 71.42(10) . .
O3 Mo3 O5 72.89(10) 2_665 2_665
O3 Mo3 O9 79.84(10) 2_665 .
O5 Mo3 O9 73.86(9) 2_665 .
O11 Mo3 O8 100.55(14) . .
O11 Mo3 O3 101.93(14) . 2_665
O11 Mo3 O5 90.82(15) . 2_665
O11 Mo3 O9 163.45(15) . .
O10 Mo3 O8 100.70(14) . .
O10 Mo3 O3 97.85(14) . 2_665
O10 Mo3 O5 162.52(16) . 2_665
O10 Mo3 O9 90.12(17) . .
O10 Mo3 O11 105.8(2) . .
O12 As1 O5 111.32(12) . .
O12 As1 O9 110.81(13) . .
O9 As1 O5 111.26(12) . .
O13 As1 O12 107.11(15) . .
O13 As1 O5 108.56(16) . .
O13 As1 O9 107.59(15) . .
O6 Cu1 O6 180.00(5) . 2_666
N1 Cu1 O6 89.93(11) . 2_666
N1 Cu1 O6 90.07(11) . .
N1 Cu1 O6 89.93(11) 2_666 .
N1 Cu1 O6 90.07(11) 2_666 2_666
N1 Cu1 N1 180.0 . 2_666
N4 Cu1 O6 89.27(11) 2_666 .
N4 Cu1 O6 90.73(11) . .
N4 Cu1 O6 90.73(11) 2_666 2_666
N4 Cu1 O6 89.27(11) . 2_666
N4 Cu1 N1 91.27(14) . 2_666
N4 Cu1 N1 91.27(14) 2_666 .
N4 Cu1 N1 88.73(14) . .
N4 Cu1 N1 88.73(14) 2_666 2_666
N4 Cu1 N4 180.00(17) . 2_666
N7 Cu2 N7 180.0 2_757 .
N7 Cu2 N10 90.25(13) 2_757 .
N7 Cu2 N10 90.26(13) . 2_757
N7 Cu2 N10 89.74(13) . .
N7 Cu2 N10 89.74(13) 2_757 2_757
N10 Cu2 N10 180.00(12) . 2_757
Mo2 O4 Mo1 120.80(13) . .
Mo2 O8 Mo3 120.44(13) . .
Mo1 O3 Mo3 121.33(13) . 2_665
Mo1 O12 Mo2 87.35(9) 2_665 2_665
As1 O12 Mo1 129.84(13) . 2_665
As1 O12 Mo2 129.33(13) . 2_665
Mo3 O5 Mo1 88.47(9) 2_665 .
As1 O5 Mo1 129.33(13) . .
As1 O5 Mo3 130.35(13) . 2_665
Mo2 O9 Mo3 88.57(9) . .
As1 O9 Mo2 131.08(14) . .
As1 O9 Mo3 130.61(14) . .
Mo2 O6 Cu1 167.41(16) . .
C15 N7 Cu2 126.6(3) . .
C15 N7 C14 103.6(3) . .
C14 N7 Cu2 129.4(3) . .
C1 N1 Cu1 127.6(3) . .
C1 N1 C2 103.2(3) . .
C2 N1 Cu1 129.2(3) . .
C16 N10 Cu2 128.7(3) . .
C16 N10 C17 103.3(3) . .
C17 N10 Cu2 127.7(3) . .
C7 N4 Cu1 129.4(3) . .
C7 N4 C6 102.9(4) . .
C6 N4 Cu1 126.8(3) . .
C1 N3 N2 109.7(3) . .
C1 N3 C3 128.1(4) . .
N2 N3 C3 122.1(4) . .
N6 N5 C8 120.7(4) . .
C7 N5 N6 110.0(4) . .
C7 N5 C8 129.2(5) . .
C16 N12 N11 109.8(3) . .
C16 N12 C18 129.5(4) . .
N11 N12 C18 120.6(4) . .
N1 C1 H1 124.9 . .
N3 C1 N1 110.2(3) . .
N3 C1 H1 124.9 . .
C15 N8 N9 110.6(4) . .
C15 N8 C13 127.8(5) . .
N9 N8 C13 120.8(5) . .
C6 N6 N5 102.9(4) . .
N10 C16 H16 124.9 . .
N12 C16 N10 110.3(4) . .
N12 C16 H16 124.9 . .
N7 C15 N8 109.2(4) . .
N7 C15 H15 125.4 . .
N8 C15 H15 125.4 . .
C14 N9 N8 102.5(4) . .
N7 C14 H14 122.9 . .
N9 C14 N7 114.2(4) . .
N9 C14 H14 122.9 . .
C5 C5 H5A 109.2 2_767 .
C5 C5 H5B 109.2 2_767 .
C5 C5 C4 112.2(5) 2_767 .
H5A C5 H5B 107.9 . .
C4 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
N4 C7 H7 125.0 . .
N5 C7 N4 110.0(4) . .
N5 C7 H7 125.0 . .
C17 N11 N12 102.3(4) . .
C2 N2 N3 103.2(4) . .
N3 C3 H3A 109.3 . .
N3 C3 H3B 109.3 . .
N3 C3 C4 111.5(4) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C5 C4 H4A 109.0 . .
C5 C4 H4B 109.0 . .
C3 C4 C5 113.0(4) . .
C3 C4 H4A 109.0 . .
C3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C20 C20 H20A 108.8 2_768 .
C20 C20 H20B 108.8 2_768 .
C20 C20 C19 113.8(5) 2_768 .
H20A C20 H20B 107.7 . .
C19 C20 H20A 108.8 . .
C19 C20 H20B 108.8 . .
N4 C6 H6 122.9 . .
N6 C6 N4 114.2(4) . .
N6 C6 H6 122.9 . .
N1 C2 H2 123.1 . .
N2 C2 N1 113.8(4) . .
N2 C2 H2 123.1 . .
N10 C17 H17 122.9 . .
N11 C17 N10 114.3(4) . .
N11 C17 H17 122.9 . .
C20 C19 H19A 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C18 C19 C20 110.7(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
N12 C18 C19 114.1(4) . .
N12 C18 H18A 108.7 . .
N12 C18 H18B 108.7 . .
C19 C18 H18A 108.7 . .
C19 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
H9A C9 H9B 107.8 . .
C8 C9 H9A 109.0 . .
C8 C9 H9B 109.0 . .
C10 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
C10 C9 C8 112.8(5) . .
N5 C8 C9 111.9(4) . .
N5 C8 H8A 109.2 . .
N5 C8 H8B 109.2 . .
C9 C8 H8A 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
H11A C11 H11B 108.1 . .
C10 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
C10 C11 C12 110.1(6) . .
C12 C11 H11A 109.6 . .
C12 C11 H11B 109.6 . .
C9 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
C11 C10 C9 114.0(5) . .
C11 C10 H10A 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C11 C12 H12A 109.2 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C13 C12 C11 112.2(6) . .
C13 C12 H12A 109.2 . .
C13 C12 H12B 109.2 . .
N8 C13 H13A 109.2 . .
N8 C13 H13B 109.2 . .
C12 C13 N8 112.0(6) . .
C12 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O4 1.915(3) .
Mo1 O3 1.876(3) .
Mo1 O12 2.402(3) 2_665
Mo1 O5 2.378(2) .
Mo1 O1 1.712(3) .
Mo1 O2 1.698(3) .
Mo2 O4 1.911(3) .
Mo2 O8 1.899(3) .
Mo2 O12 2.416(3) 2_665
Mo2 O9 2.295(2) .
Mo2 O6 1.722(3) .
Mo2 O7 1.701(3) .
Mo3 O8 1.911(3) .
Mo3 O3 1.921(2) 2_665
Mo3 O5 2.367(3) 2_665
Mo3 O9 2.438(3) .
Mo3 O11 1.698(3) .
Mo3 O10 1.694(3) .
As1 O12 1.719(3) .
As1 O5 1.725(3) .
As1 O9 1.720(2) .
As1 O13 1.699(3) .
Cu1 O6 2.387(3) .
Cu1 O6 2.387(3) 2_666
Cu1 N1 2.016(3) .
Cu1 N1 2.016(3) 2_666
Cu1 N4 2.005(3) 2_666
Cu1 N4 2.005(3) .
Cu2 N7 2.017(3) 2_757
Cu2 N7 2.017(3) .
Cu2 N10 2.038(3) .
Cu2 N10 2.038(3) 2_757
O3 Mo3 1.921(2) 2_665
O12 Mo1 2.402(3) 2_665
O12 Mo2 2.416(3) 2_665
O5 Mo3 2.367(3) 2_665
N7 C15 1.320(6) .
N7 C14 1.359(5) .
N1 C1 1.325(5) .
N1 C2 1.350(6) .
N10 C16 1.322(5) .
N10 C17 1.343(6) .
N4 C7 1.321(5) .
N4 C6 1.354(5) .
N3 C1 1.319(5) .
N3 N2 1.354(5) .
N3 C3 1.456(5) .
N5 N6 1.352(6) .
N5 C7 1.315(6) .
N5 C8 1.459(6) .
N12 C16 1.317(5) .
N12 N11 1.362(5) .
N12 C18 1.470(5) .
C1 H1 0.9300 .
N8 C15 1.329(5) .
N8 N9 1.356(6) .
N8 C13 1.481(7) .
N6 C6 1.301(6) .
C16 H16 0.9300 .
C15 H15 0.9300 .
N9 C14 1.308(6) .
C14 H14 0.9300 .
C5 C5 1.521(9) 2_767
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C4 1.528(5) .
C7 H7 0.9300 .
N11 C17 1.322(6) .
N2 C2 1.314(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.513(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C20 C20 1.505(8) 2_768
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C19 1.526(6) .
C6 H6 0.9300 .
C2 H2 0.9300 .
C17 H17 0.9300 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C18 1.498(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C8 1.523(8) .
C9 C10 1.503(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C10 1.483(10) .
C11 C12 1.541(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.457(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
