# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_111
_database_code_depnum_ccdc_archive 'CCDC 1522713'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C12 H14 As2 Cu Mo6 N4 O28, 2(H2 O), C12 H12 N4'
_chemical_formula_sum            'C24 H30 As2 Cu Mo6 N8 O30'
_chemical_formula_weight         1699.58
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.449(2)
_cell_length_b                   10.526(2)
_cell_length_c                   10.759(2)
_cell_angle_alpha                78.550(2)
_cell_angle_beta                 75.968(2)
_cell_angle_gamma                72.670(2)
_cell_volume                     1085.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.781
_exptl_absorpt_correction_T_max  0.4921
_exptl_absorpt_correction_T_min  0.2469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1238 before and 0.0475 after correction. The Ratio of minimum to maximum transmission is 0.5017. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             817
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8454
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.215
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.950
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4830
_reflns_number_total             5088
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.670
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5088
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+5.6835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H15B-O13
 2 with sigma of 0.02
3.a Free rotating group:
 O15(H15A,H15B)
3.b Rotating group:
 O1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), N3(H3A), C7(H7), C8(H8), C9(H9),
 C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.74702(4) 0.63104(4) 0.83079(3) 0.01530(10) Uani 1 1 d . . . . .
Mo2 Mo 0.75680(4) 0.50075(4) 1.13269(3) 0.01733(10) Uani 1 1 d . . . . .
Mo3 Mo 0.51219(4) 0.35695(4) 1.30090(3) 0.01661(10) Uani 1 1 d . . . . .
As1 As 0.59208(4) 0.34895(4) 0.95180(4) 0.01289(11) Uani 1 1 d . . . . .
Cu1 Cu 1.0000 0.5000 0.5000 0.01740(16) Uani 1 2 d S T P . .
O1 O 0.8484(4) 0.4452(4) 0.4540(3) 0.0233(7) Uani 1 1 d . . . . .
H1A H 0.8661 0.4360 0.3720 0.035 Uiso 1 1 d GR . . . .
H1B H 0.7704 0.5056 0.4696 0.035 Uiso 1 1 d GR . . . .
O2 O 0.8580(4) 0.5840(4) 0.6917(3) 0.0254(7) Uani 1 1 d . . . . .
O3 O 0.7887(4) 0.7642(4) 0.8615(3) 0.0262(7) Uani 1 1 d . . . . .
O4 O 0.8270(3) 0.4924(3) 0.9537(3) 0.0177(6) Uani 1 1 d . . . . .
O5 O 0.7855(4) 0.6429(4) 1.1572(4) 0.0330(9) Uani 1 1 d . . . . .
O6 O 0.8752(4) 0.3733(4) 1.1993(4) 0.0303(8) Uani 1 1 d . . . . .
O7 O 0.6022(3) 0.4982(4) 1.2726(3) 0.0201(7) Uani 1 1 d . . . . .
O8 O 0.3980(4) 0.4074(4) 1.4374(3) 0.0278(8) Uani 1 1 d . . . . .
O9 O 0.4117(3) 0.2688(3) 1.2389(3) 0.0198(6) Uani 1 1 d . . . . .
O10 O 0.6310(4) 0.2217(4) 1.3555(3) 0.0271(8) Uani 1 1 d . . . . .
O11 O 0.6358(3) 0.3582(3) 1.0934(3) 0.0175(6) Uani 1 1 d . . . . .
O12 O 0.4221(3) 0.3555(3) 0.9767(3) 0.0182(6) Uani 1 1 d . . . . .
O13 O 0.6893(4) 0.2039(4) 0.8953(3) 0.0269(8) Uani 1 1 d D . . . .
O14 O 0.6315(3) 0.4724(3) 0.8312(3) 0.0181(6) Uani 1 1 d . . . . .
N1 N 0.9421(4) 0.6783(4) 0.3972(4) 0.0188(8) Uani 1 1 d . . . . .
N2 N 0.9310(4) 0.8471(4) 0.2396(4) 0.0200(8) Uani 1 1 d . . . . .
C1 C 1.0025(5) 0.7227(5) 0.2808(5) 0.0232(10) Uani 1 1 d . . . . .
H1 H 1.0833 0.6747 0.2337 0.028 Uiso 1 1 calc R . . . .
C2 C 0.8175(5) 0.8832(5) 0.3344(5) 0.0234(10) Uani 1 1 d . . . . .
H2 H 0.7493 0.9637 0.3328 0.028 Uiso 1 1 calc R . . . .
C3 C 0.8249(5) 0.7781(5) 0.4307(4) 0.0227(10) Uani 1 1 d . . . . .
H3 H 0.7609 0.7738 0.5073 0.027 Uiso 1 1 calc R . . . .
C4 C 0.9371(5) 1.0636(5) 0.1087(4) 0.0237(10) Uani 1 1 d . . . . .
H4 H 0.8943 1.1056 0.1819 0.028 Uiso 1 1 calc R . . . .
C5 C 0.9649(5) 0.9254(5) 0.1167(4) 0.0198(9) Uani 1 1 d . . . . .
C6 C 1.0266(5) 0.8609(5) 0.0088(5) 0.0244(10) Uani 1 1 d . . . . .
H6 H 1.0435 0.7682 0.0150 0.029 Uiso 1 1 calc R . . . .
O15 O 0.6409(9) -0.0272(7) 1.0178(7) 0.082(2) Uani 1 1 d . . . . .
H15A H 0.6918 -0.1054 1.0067 0.123 Uiso 1 1 d G . . . .
H15B H 0.6477 0.0248 0.9465 0.123 Uiso 1 1 d DG . . . .
N3 N 0.5390(5) 0.2563(5) 0.6632(4) 0.0283(9) Uani 1 1 d . . . . .
H3A H 0.4804 0.3327 0.6724 0.034 Uiso 1 1 calc R . . . .
N4 N 0.7269(4) 0.1092(4) 0.6125(4) 0.0199(8) Uani 1 1 d . . . . .
C7 C 0.6690(5) 0.2389(5) 0.6115(5) 0.0255(10) Uani 1 1 d . . . . .
H7 H 0.7131 0.3068 0.5793 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5114(6) 0.1346(7) 0.7001(6) 0.0370(13) Uani 1 1 d . . . . .
H8 H 0.4267 0.1192 0.7395 0.044 Uiso 1 1 calc R . . . .
C9 C 0.6295(6) 0.0401(6) 0.6693(6) 0.0329(12) Uani 1 1 d . . . . .
H9 H 0.6425 -0.0526 0.6834 0.039 Uiso 1 1 calc R . . . .
C10 C 0.8674(5) 0.0523(5) 0.5564(4) 0.0192(9) Uani 1 1 d . . . . .
C11 C 0.9408(5) -0.0649(5) 0.6168(4) 0.0214(9) Uani 1 1 d . . . . .
H11 H 0.9010 -0.1077 0.6943 0.026 Uiso 1 1 calc R . . . .
C12 C 1.0757(5) -0.1177(5) 0.5594(5) 0.0227(9) Uani 1 1 d . . . . .
H12 H 1.1277 -0.1967 0.5984 0.027 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.715(3) . ?
Mo1 O3 1.697(4) . ?
Mo1 O4 1.902(3) . ?
Mo1 O9 1.916(3) 2_667 ?
Mo1 O12 2.372(3) 2_667 ?
Mo1 O14 2.333(3) . ?
Mo2 O4 1.897(3) . ?
Mo2 O5 1.692(4) . ?
Mo2 O6 1.704(4) . ?
Mo2 O7 1.925(3) . ?
Mo2 O11 2.381(3) . ?
Mo2 O12 2.417(3) 2_667 ?
Mo3 O7 1.924(4) . ?
Mo3 O8 1.716(3) . ?
Mo3 O9 1.891(3) . ?
Mo3 O10 1.698(4) . ?
Mo3 O11 2.291(3) . ?
Mo3 O14 2.432(3) 2_667 ?
As1 O11 1.721(3) . ?
As1 O12 1.713(3) . ?
As1 O13 1.696(4) . ?
As1 O14 1.712(3) . ?
Cu1 O1 2.031(4) . ?
Cu1 O1 2.031(4) 2_766 ?
Cu1 O2 2.386(3) 2_766 ?
Cu1 O2 2.386(3) . ?
Cu1 N1 1.984(4) 2_766 ?
Cu1 N1 1.984(4) . ?
O1 H1A 0.8747 . ?
O1 H1B 0.8745 . ?
O9 Mo1 1.916(3) 2_667 ?
O12 Mo1 2.372(3) 2_667 ?
O12 Mo2 2.417(3) 2_667 ?
O14 Mo3 2.432(3) 2_667 ?
N1 C1 1.322(6) . ?
N1 C3 1.379(6) . ?
N2 C1 1.347(6) . ?
N2 C2 1.375(6) . ?
N2 C5 1.437(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.355(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.386(7) . ?
C4 C6 1.386(6) 2_775 ?
C5 C6 1.383(7) . ?
C6 C4 1.386(6) 2_775 ?
C6 H6 0.9300 . ?
O15 H15A 0.8499 . ?
O15 H15B 0.8503 . ?
N3 H3A 0.8600 . ?
N3 C7 1.309(7) . ?
N3 C8 1.358(8) . ?
N4 C7 1.317(7) . ?
N4 C9 1.378(7) . ?
N4 C10 1.439(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.351(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(7) . ?
C10 C12 1.387(7) 2_756 ?
C11 H11 0.9300 . ?
C11 C12 1.387(6) . ?
C12 C10 1.387(7) 2_756 ?
C12 H12 0.9300 . ?

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
O2 Mo1 O4 99.59(15) . . ?
O2 Mo1 O9 99.85(16) . 2_667 ?
O2 Mo1 O12 165.17(16) . 2_667 ?
O2 Mo1 O14 90.61(16) . . ?
O3 Mo1 O2 105.50(18) . . ?
O3 Mo1 O4 100.81(17) . . ?
O3 Mo1 O9 97.06(17) . 2_667 ?
O3 Mo1 O12 89.21(15) . 2_667 ?
O3 Mo1 O14 163.21(15) . . ?
O4 Mo1 O9 148.92(14) . 2_667 ?
O4 Mo1 O12 75.24(12) . 2_667 ?
O4 Mo1 O14 80.71(13) . . ?
O9 Mo1 O12 79.82(13) 2_667 2_667 ?
O9 Mo1 O14 75.08(13) 2_667 . ?
O14 Mo1 O12 74.92(11) . 2_667 ?
O4 Mo2 O7 146.29(14) . . ?
O4 Mo2 O11 79.55(13) . . ?
O4 Mo2 O12 74.20(12) . 2_667 ?
O5 Mo2 O4 103.89(17) . . ?
O5 Mo2 O6 104.9(2) . . ?
O5 Mo2 O7 97.04(17) . . ?
O5 Mo2 O11 158.59(17) . . ?
O5 Mo2 O12 86.94(17) . 2_667 ?
O6 Mo2 O4 101.26(16) . . ?
O6 Mo2 O7 98.45(16) . . ?
O6 Mo2 O11 94.91(17) . . ?
O6 Mo2 O12 168.08(17) . 2_667 ?
O7 Mo2 O11 71.71(12) . . ?
O7 Mo2 O12 80.94(13) . 2_667 ?
O11 Mo2 O12 73.53(12) . 2_667 ?
O7 Mo3 O11 73.86(12) . . ?
O7 Mo3 O14 80.28(13) . 2_667 ?
O8 Mo3 O7 95.83(17) . . ?
O8 Mo3 O9 100.24(17) . . ?
O8 Mo3 O11 161.92(16) . . ?
O8 Mo3 O14 89.54(15) . 2_667 ?
O9 Mo3 O7 148.58(14) . . ?
O9 Mo3 O11 83.00(13) . . ?
O9 Mo3 O14 73.08(13) . 2_667 ?
O10 Mo3 O7 101.95(17) . . ?
O10 Mo3 O8 105.01(18) . . ?
O10 Mo3 O9 99.71(17) . . ?
O10 Mo3 O11 91.83(15) . . ?
O10 Mo3 O14 164.86(15) . 2_667 ?
O11 Mo3 O14 74.28(11) . 2_667 ?
O12 As1 O11 110.63(15) . . ?
O13 As1 O11 109.08(17) . . ?
O13 As1 O12 110.24(18) . . ?
O13 As1 O14 104.26(17) . . ?
O14 As1 O11 111.87(16) . . ?
O14 As1 O12 110.58(16) . . ?
O1 Cu1 O1 180.0 . 2_766 ?
O1 Cu1 O2 86.70(14) 2_766 . ?
O1 Cu1 O2 93.29(14) 2_766 2_766 ?
O1 Cu1 O2 93.30(14) . . ?
O1 Cu1 O2 86.70(14) . 2_766 ?
O2 Cu1 O2 180.0 2_766 . ?
N1 Cu1 O1 91.15(16) 2_766 . ?
N1 Cu1 O1 91.15(16) . 2_766 ?
N1 Cu1 O1 88.85(16) 2_766 2_766 ?
N1 Cu1 O1 88.85(16) . . ?
N1 Cu1 O2 90.51(14) . . ?
N1 Cu1 O2 90.51(14) 2_766 2_766 ?
N1 Cu1 O2 89.49(14) 2_766 . ?
N1 Cu1 O2 89.49(14) . 2_766 ?
N1 Cu1 N1 180.0 2_766 . ?
Cu1 O1 H1A 111.1 . . ?
Cu1 O1 H1B 110.9 . . ?
H1A O1 H1B 107.8 . . ?
Mo1 O2 Cu1 173.8(2) . . ?
Mo2 O4 Mo1 119.32(16) . . ?
Mo3 O7 Mo2 119.66(16) . . ?
Mo3 O9 Mo1 120.68(18) . 2_667 ?
Mo3 O11 Mo2 90.80(11) . . ?
As1 O11 Mo2 129.08(17) . . ?
As1 O11 Mo3 130.85(17) . . ?
Mo1 O12 Mo2 86.41(10) 2_667 2_667 ?
As1 O12 Mo1 130.18(17) . 2_667 ?
As1 O12 Mo2 131.05(17) . 2_667 ?
Mo1 O14 Mo3 87.93(11) . 2_667 ?
As1 O14 Mo1 129.35(17) . . ?
As1 O14 Mo3 130.44(17) . 2_667 ?
C1 N1 Cu1 127.5(3) . . ?
C1 N1 C3 106.2(4) . . ?
C3 N1 Cu1 126.3(3) . . ?
C1 N2 C2 107.6(4) . . ?
C1 N2 C5 126.0(4) . . ?
C2 N2 C5 126.4(4) . . ?
N1 C1 N2 110.7(4) . . ?
N1 C1 H1 124.6 . . ?
N2 C1 H1 124.6 . . ?
N2 C2 H2 126.9 . . ?
C3 C2 N2 106.2(4) . . ?
C3 C2 H2 126.9 . . ?
N1 C3 H3 125.3 . . ?
C2 C3 N1 109.4(4) . . ?
C2 C3 H3 125.3 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C6 119.7(4) . 2_775 ?
C6 C4 H4 120.1 2_775 . ?
C4 C5 N2 119.5(4) . . ?
C6 C5 N2 119.3(4) . . ?
C6 C5 C4 121.2(4) . . ?
C4 C6 H6 120.5 2_775 . ?
C5 C6 C4 119.1(5) . 2_775 ?
C5 C6 H6 120.5 . . ?
H15A O15 H15B 109.4 . . ?
C7 N3 H3A 125.4 . . ?
C7 N3 C8 109.1(5) . . ?
C8 N3 H3A 125.4 . . ?
C7 N4 C9 108.9(4) . . ?
C7 N4 C10 124.5(4) . . ?
C9 N4 C10 126.6(4) . . ?
N3 C7 N4 108.7(5) . . ?
N3 C7 H7 125.6 . . ?
N4 C7 H7 125.6 . . ?
N3 C8 H8 126.3 . . ?
C9 C8 N3 107.4(5) . . ?
C9 C8 H8 126.3 . . ?
N4 C9 H9 127.1 . . ?
C8 C9 N4 105.8(5) . . ?
C8 C9 H9 127.1 . . ?
C11 C10 N4 119.9(4) . . ?
C11 C10 C12 121.9(4) . 2_756 ?
C12 C10 N4 118.2(4) 2_756 . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C12 H12 120.1 2_756 . ?
C11 C12 C10 119.7(4) . 2_756 ?
C11 C12 H12 120.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B O8 0.87 1.87 2.698(5) 158.3 2_667
N3 H3A O7 0.86 1.88 2.697(6) 159.0 2_667

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_111
_database_code_depnum_ccdc_archive 'CCDC 1522711'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 As Cu Mo3 N3 O15'
_chemical_formula_sum            'C15 H14 As Cu Mo3 N3 O15'
_chemical_formula_weight         902.57
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.253(2)
_cell_length_b                   10.694(3)
_cell_length_c                   11.380(3)
_cell_angle_alpha                85.068(2)
_cell_angle_beta                 88.477(2)
_cell_angle_gamma                67.518(2)
_Cell_volume                     1148.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8768
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.027
_exptl_absorpt_correction_T_max  0.4921
_exptl_absorpt_correction_T_min  0.2809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0986 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.5708. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.610
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9736
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         2.346
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.940
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5170
_reflns_number_total             5407
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         3.686
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.085
_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)+(0.0745P)²+22.2669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O2(H2), O3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.38738(6) 0.71349(6) 0.26679(6) 0.01592(16) Uani 1 1 d . . . . .
Mo2 Mo 0.55224(6) 0.39059(7) 0.22821(6) 0.01678(16) Uani 1 1 d . . . . .
Mo3 Mo 0.66551(6) 0.18046(6) 0.46702(6) 0.01469(15) Uani 1 1 d . . . . .
As1 As 0.66169(7) 0.51655(7) 0.49628(6) 0.00978(16) Uani 1 1 d . . . . .
Cu1 Cu 0.88730(10) 0.67572(9) 0.44777(8) 0.0159(2) Uani 1 1 d . . . . .
O1 O 0.8200(5) 0.5292(5) 0.4937(5) 0.0164(10) Uani 1 1 d . . . . .
O2 O 0.6866(6) 0.8511(6) 0.3759(6) 0.0269(13) Uani 1 1 d . . . . .
H2 H 0.6490 0.9063 0.4300 0.040 Uiso 1 1 d GR . . . .
O3 O 0.9875(6) 0.8077(6) 0.4036(5) 0.0190(10) Uani 1 1 d . . . . .
H3 H 0.9321 0.8882 0.4160 0.029 Uiso 1 1 d GR . . . .
O4 O 0.6241(5) 0.4813(5) 0.6402(4) 0.0155(10) Uani 1 1 d . . . . .
O5 O 0.5330(6) 0.6629(5) 0.4410(5) 0.0166(10) Uani 1 1 d . . . . .
O6 O 0.6718(5) 0.3873(5) 0.4118(5) 0.0164(10) Uani 1 1 d . . . . .
O7 O 0.8219(6) 0.0879(6) 0.3980(6) 0.0253(12) Uani 1 1 d . . . . .
O8 O 0.7440(5) 0.2123(5) 0.6064(5) 0.0168(10) Uani 1 1 d . . . . .
O9 O 0.6053(6) 0.0606(6) 0.5243(6) 0.0244(12) Uani 1 1 d . . . . .
O10 O 0.5452(6) 0.2427(5) 0.3336(5) 0.0188(10) Uani 1 1 d . . . . .
O11 O 0.4299(7) 0.3928(7) 0.1296(6) 0.0292(13) Uani 1 1 d . . . . .
O12 O 0.7099(6) 0.3083(7) 0.1628(6) 0.0287(13) Uani 1 1 d . . . . .
O13 O 0.5461(5) 0.5703(6) 0.2110(5) 0.0183(10) Uani 1 1 d . . . . .
O14 O 0.4481(7) 0.8404(6) 0.2346(6) 0.0262(12) Uani 1 1 d . . . . .
O15 O 0.2633(6) 0.7373(7) 0.1617(6) 0.0289(13) Uani 1 1 d . . . . .
N1 N 0.8702(7) 0.7349(6) 0.6107(5) 0.0149(11) Uani 1 1 d . . . . .
N2 N 0.9284(7) 0.6124(6) 0.2873(5) 0.0165(12) Uani 1 1 d . . . . .
N3 N 0.8135(10) 0.9952(9) 1.1657(7) 0.0357(18) Uani 1 1 d . . . . .
C1 C 0.9817(8) 0.7381(9) 0.6670(7) 0.0245(17) Uani 1 1 d . . . . .
H1 H 1.0695 0.7053 0.6309 0.029 Uiso 1 1 calc R . . . .
C2 C 0.9720(9) 0.7879(9) 0.7762(8) 0.0251(17) Uani 1 1 d . . . . .
H2A H 1.0529 0.7874 0.8118 0.030 Uiso 1 1 calc R . . . .
C3 C 0.8425(7) 0.8393(7) 0.8343(7) 0.0165(13) Uani 1 1 d . . . . .
C4 C 0.7263(8) 0.8348(8) 0.7751(7) 0.0217(15) Uani 1 1 d . . . . .
H4 H 0.6373 0.8670 0.8089 0.026 Uiso 1 1 calc R . . . .
C5 C 0.7446(8) 0.7823(9) 0.6658(7) 0.0206(15) Uani 1 1 d . . . . .
H5 H 0.6662 0.7796 0.6285 0.025 Uiso 1 1 calc R . . . .
C6 C 0.8324(9) 0.8936(8) 0.9496(7) 0.0201(15) Uani 1 1 d . . . . .
C7 C 0.9492(10) 0.8585(9) 1.0232(7) 0.0247(16) Uani 1 1 d . . . . .
H7 H 1.0368 0.7996 0.9988 0.030 Uiso 1 1 calc R . . . .
C8 C 0.9368(11) 0.9099(10) 1.1317(8) 0.032(2) Uani 1 1 d . . . . .
H8 H 1.0153 0.8844 1.1808 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6975(11) 1.0334(12) 1.0976(9) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.6118 1.0932 1.1244 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7041(10) 0.9854(11) 0.9898(8) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.6235 1.0136 0.9428 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8247(8) 0.6111(9) 0.2189(7) 0.0245(17) Uani 1 1 d . . . . .
H11 H 0.7333 0.6405 0.2482 0.029 Uiso 1 1 calc R . . . .
C12 C 0.8484(8) 0.5674(9) 0.1055(7) 0.0236(16) Uani 1 1 d . . . . .
H12 H 0.7739 0.5675 0.0605 0.028 Uiso 1 1 calc R . . . .
C13 C 0.9842(7) 0.5237(7) 0.0605(6) 0.0142(13) Uani 1 1 d . . . . .
C14 C 1.0917(8) 0.5259(8) 0.1318(7) 0.0201(15) Uani 1 1 d . . . . .
H14 H 1.1840 0.4972 0.1045 0.024 Uiso 1 1 calc R . . . .
C15 C 1.0601(8) 0.5707(8) 0.2428(6) 0.0181(14) Uani 1 1 d . . . . .
H15 H 1.1327 0.5724 0.2892 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O4 2.296(5) 2_666 ?
Mo1 O5 2.410(5) . ?
Mo1 O8 1.950(5) 2_666 ?
Mo1 O13 1.898(6) . ?
Mo1 O14 1.707(6) . ?
Mo1 O15 1.701(6) . ?
Mo2 O4 2.388(5) 2_666 ?
Mo2 O6 2.441(5) . ?
Mo2 O10 1.923(6) . ?
Mo2 O11 1.697(6) . ?
Mo2 O12 1.704(6) . ?
Mo2 O13 1.892(6) . ?
Mo3 O5 2.371(5) 2_666 ?
Mo3 O6 2.271(5) . ?
Mo3 O7 1.738(6) . ?
Mo3 O8 1.911(5) . ?
Mo3 O9 1.700(6) . ?
Mo3 O10 1.889(6) . ?
As1 O1 1.679(5) . ?
As1 O4 1.716(5) . ?
As1 O5 1.698(5) . ?
As1 O6 1.721(5) . ?
Cu1 O1 1.968(5) . ?
Cu1 O2 2.302(6) . ?
Cu1 O3 2.064(5) . ?
Cu1 N1 1.992(6) . ?
Cu1 N2 1.981(6) . ?
O2 H2 0.8671 . ?
O3 H3 0.8520 . ?
O4 Mo1 2.296(5) 2_666 ?
O4 Mo2 2.388(5) 2_666 ?
O5 Mo3 2.371(5) 2_666 ?
O8 Mo1 1.950(5) 2_666 ?
N1 C1 1.339(10) . ?
N1 C5 1.349(10) . ?
N2 C11 1.339(10) . ?
N2 C15 1.350(10) . ?
N3 C8 1.317(13) . ?
N3 C9 1.344(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(11) . ?
C2 H2A 0.9300 . ?
C2 C3 1.401(11) . ?
C3 C4 1.403(10) . ?
C3 C6 1.465(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(11) . ?
C6 C10 1.401(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(12) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.360(12) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.393(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(10) . ?
C13 C13 1.494(13) 2_765 ?
C13 C14 1.395(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(10) . ?
C15 H15 0.9300 . ?

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
O4 Mo1 O5 74.12(18) 2_666 . ?
O8 Mo1 O4 79.2(2) 2_666 2_666 ?
O8 Mo1 O5 75.1(2) 2_666 . ?
O13 Mo1 O4 75.1(2) . 2_666 ?
O13 Mo1 O5 82.2(2) . . ?
O13 Mo1 O8 149.5(2) . 2_666 ?
O14 Mo1 O4 158.1(2) . 2_666 ?
O14 Mo1 O5 84.7(2) . . ?
O14 Mo1 O8 100.8(3) . 2_666 ?
O14 Mo1 O13 97.2(3) . . ?
O15 Mo1 O4 96.4(3) . 2_666 ?
O15 Mo1 O5 168.3(3) . . ?
O15 Mo1 O8 96.6(3) . 2_666 ?
O15 Mo1 O13 102.2(3) . . ?
O15 Mo1 O14 105.2(3) . . ?
O4 Mo2 O6 72.86(18) 2_666 . ?
O10 Mo2 O4 81.3(2) . 2_666 ?
O10 Mo2 O6 71.6(2) . . ?
O11 Mo2 O4 92.5(3) . 2_666 ?
O11 Mo2 O6 162.6(3) . . ?
O11 Mo2 O10 97.4(3) . . ?
O11 Mo2 O12 104.3(3) . . ?
O11 Mo2 O13 103.6(3) . . ?
O12 Mo2 O4 162.9(2) . 2_666 ?
O12 Mo2 O6 90.9(3) . . ?
O12 Mo2 O10 98.9(3) . . ?
O12 Mo2 O13 99.9(3) . . ?
O13 Mo2 O4 73.0(2) . 2_666 ?
O13 Mo2 O6 81.5(2) . . ?
O13 Mo2 O10 147.2(2) . . ?
O6 Mo3 O5 75.18(19) . 2_666 ?
O7 Mo3 O5 170.2(2) . 2_666 ?
O7 Mo3 O6 95.6(3) . . ?
O7 Mo3 O8 98.6(3) . . ?
O7 Mo3 O10 99.2(3) . . ?
O8 Mo3 O5 76.8(2) . 2_666 ?
O8 Mo3 O6 79.8(2) . . ?
O9 Mo3 O5 85.4(2) . 2_666 ?
O9 Mo3 O6 160.3(2) . . ?
O9 Mo3 O7 104.0(3) . . ?
O9 Mo3 O8 99.6(3) . . ?
O9 Mo3 O10 97.6(3) . . ?
O10 Mo3 O5 82.1(2) . 2_666 ?
O10 Mo3 O6 76.3(2) . . ?
O10 Mo3 O8 151.4(2) . . ?
O1 As1 O4 107.9(3) . . ?
O1 As1 O5 111.5(3) . . ?
O1 As1 O6 108.0(3) . . ?
O4 As1 O6 110.9(3) . . ?
O5 As1 O4 109.3(3) . . ?
O5 As1 O6 109.2(3) . . ?
O1 Cu1 O2 103.1(2) . . ?
O1 Cu1 O3 171.5(2) . . ?
O1 Cu1 N1 93.2(2) . . ?
O1 Cu1 N2 90.1(2) . . ?
O3 Cu1 O2 85.2(2) . . ?
N1 Cu1 O2 95.5(2) . . ?
N1 Cu1 O3 87.4(2) . . ?
N2 Cu1 O2 89.5(2) . . ?
N2 Cu1 O3 88.5(2) . . ?
N2 Cu1 N1 173.3(3) . . ?
As1 O1 Cu1 134.6(3) . . ?
Cu1 O2 H2 110.2 . . ?
Cu1 O3 H3 109.4 . . ?
Mo1 O4 Mo2 88.73(17) 2_666 2_666 ?
As1 O4 Mo1 130.2(3) . 2_666 ?
As1 O4 Mo2 132.0(3) . 2_666 ?
Mo3 O5 Mo1 86.77(18) 2_666 . ?
As1 O5 Mo1 131.2(3) . . ?
As1 O5 Mo3 130.9(3) . 2_666 ?
Mo3 O6 Mo2 88.91(17) . . ?
As1 O6 Mo2 130.9(3) . . ?
As1 O6 Mo3 129.9(3) . . ?
Mo3 O8 Mo1 116.6(3) . 2_666 ?
Mo3 O10 Mo2 120.0(3) . . ?
Mo2 O13 Mo1 119.6(3) . . ?
C1 N1 Cu1 121.1(5) . . ?
C1 N1 C5 117.1(6) . . ?
C5 N1 Cu1 121.7(5) . . ?
C11 N2 Cu1 120.5(5) . . ?
C11 N2 C15 117.9(6) . . ?
C15 N2 Cu1 121.6(5) . . ?
C8 N3 C9 121.7(8) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.8(7) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2A 119.5 . . ?
C1 C2 C3 121.1(7) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 115.7(7) . . ?
C2 C3 C6 120.9(7) . . ?
C4 C3 C6 123.4(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 123.5(7) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 121.9(7) . . ?
C7 C6 C10 117.0(7) . . ?
C10 C6 C3 121.1(7) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.6 . . ?
N3 C8 C7 119.8(9) . . ?
N3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N3 C9 H9 119.6 . . ?
N3 C9 C10 120.7(9) . . ?
C10 C9 H9 119.6 . . ?
C6 C10 H10 120.1 . . ?
C9 C10 C6 119.9(9) . . ?
C9 C10 H10 120.1 . . ?
N2 C11 H11 118.7 . . ?
N2 C11 C12 122.6(7) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C13 121.7(8) . 2_765 ?
C12 C13 C14 117.9(6) . . ?
C14 C13 C13 120.4(8) . 2_765 ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(7) . . ?
C15 C14 H14 120.3 . . ?
N2 C15 C14 122.8(7) . . ?
N2 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zwq102_0m
_database_code_depnum_ccdc_archive 'CCDC 1522716'
_audit_update_record             
;
2017-04-06 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5599(15)
_cell_length_b                   12.7481(15)
_cell_length_c                   13.3670(16)
_cell_angle_alpha                99.7490(10)
_cell_angle_beta                 105.5370(10)
_cell_angle_gamma                111.8780(10)
_cell_volume                     1824.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      .
_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
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8084
_reflns_number_total             8785
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.752
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.069
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 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 . ?

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
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_111
_database_code_depnum_ccdc_archive 'CCDC 1522714'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Mo6 O26, C42 H42 Cu N12, 2(H2 O)'
_chemical_formula_sum            'C42 H46 As2 Cu Mo6 N12 O28'
_chemical_formula_weight         1955.93
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8652(5)
_cell_length_b                   11.9690(6)
_cell_length_c                   13.1751(6)
_cell_angle_alpha                115.4950(10)
_cell_angle_beta                 100.7190(10)
_cell_angle_gamma                99.2610(10)
_cell_volume                     1462.36(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0582 before and 0.0283 after correction. The Ratio of minimum to maximum transmission is 0.8541. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13138
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.956
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6630
_reflns_number_total             6978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+4.6668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C18A-C18
 0.3 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
3. Rigid bond restraints
 N5, N5, N5, N5, N5, N5, N5, N6, N6, N6, N6, N6, C18, C18, C19, C19, C19, C20,
 C20, C20, C21, C21, C21, C19A, C19A, C19A, C20A, C20A, C20A, C21A, C21A, C21A,
 C18A, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N5 \\sim N5 \\sim N5 \\sim N5 \\sim N5 \\sim N5 \\sim N5 \\sim N6 \\sim N6
\\sim N6 \\sim N6 \\sim N6 \\sim C18 \\sim C18 \\sim C19 \\sim C19 \\sim C19
\\sim C20 \\sim C20 \\sim C20 \\sim C21 \\sim C21 \\sim C21 \\sim C19A \\sim
C19A \\sim C19A \\sim C20A \\sim C20A \\sim C20A \\sim C21A \\sim C21A \\sim
C21A \\sim C18A \\sim C18A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=
 Sof(C21A)=Sof(H21A)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21)=FVAR(1)
6.a Free rotating group:
 O14(H14A,H14B)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C18(H18A,H18B), C18A(H18C,H18D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C19A(H19A), C20(H20), C20A(H20A),
 C21(H21), C21A(H21A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.56349(3) 0.78345(3) 0.24025(3) 0.02629(8) Uani 1 1 d . . . . .
Mo2 Mo 0.67645(3) 0.54781(3) 0.26018(3) 0.02496(8) Uani 1 1 d . . . . .
Mo3 Mo 0.61805(3) 0.26821(3) 0.01508(3) 0.02444(8) Uani 1 1 d . . . . .
As1 As 0.35815(3) 0.44022(3) 0.02814(3) 0.01663(7) Uani 1 1 d . . . . .
O1 O 0.6502(3) 0.9288(3) 0.2646(3) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.5173(3) 0.8133(3) 0.3638(3) 0.0406(7) Uani 1 1 d . . . . .
O3 O 0.7032(2) 0.7099(3) 0.2641(2) 0.0268(5) Uani 1 1 d . . . . .
O4 O 0.8334(3) 0.5471(3) 0.3038(3) 0.0422(7) Uani 1 1 d . . . . .
O5 O 0.6209(3) 0.5748(3) 0.3799(3) 0.0369(7) Uani 1 1 d . . . . .
O6 O 0.4721(2) 0.5546(2) 0.1605(2) 0.0247(5) Uani 1 1 d . . . . .
O7 O 0.5939(3) 0.3698(3) 0.1635(2) 0.0279(5) Uani 1 1 d . . . . .
O8 O 0.6022(2) 0.2421(3) -0.1392(2) 0.0262(5) Uani 1 1 d . . . . .
O9 O 0.7790(3) 0.2711(3) 0.0566(3) 0.0389(7) Uani 1 1 d . . . . .
O10 O 0.5344(3) 0.1222(3) -0.0112(3) 0.0430(8) Uani 1 1 d . . . . .
O11 O 0.2306(3) 0.3794(3) 0.0642(3) 0.0399(7) Uani 1 1 d . . . . .
O12 O 0.3103(3) 0.5098(3) -0.0584(2) 0.0286(6) Uani 1 1 d . . . . .
O13 O 0.4234(3) 0.3148(3) -0.0450(2) 0.0277(5) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.02198(13) Uani 1 2 d S T P . .
N1 N 0.6565(3) 0.4503(3) 0.5556(3) 0.0247(6) Uani 1 1 d . . . . .
N2 N 0.4323(3) 0.3194(3) 0.3649(3) 0.0251(6) Uani 1 1 d . . . . .
N3 N 0.7804(3) 0.3786(3) 0.6513(3) 0.0325(7) Uani 1 1 d . . . . .
N4 N 0.3487(3) 0.1573(3) 0.1865(3) 0.0281(7) Uani 1 1 d . . . . .
N5 N 1.0033(4) -0.1852(3) 0.6393(3) 0.0335(7) Uani 1 1 d . U . . .
N6 N 1.0889(5) -0.2304(4) 0.7717(4) 0.0502(10) Uani 1 1 d . U . . .
C1 C 0.3724(3) 0.2839(3) 0.2550(3) 0.0239(7) Uani 1 1 d . . . . .
H1 H 0.3494 0.3400 0.2281 0.029 Uiso 1 1 calc R . . . .
C2 C 0.3950(5) 0.1080(4) 0.2575(4) 0.0498(13) Uani 1 1 d . . . . .
H2 H 0.3918 0.0222 0.2348 0.060 Uiso 1 1 calc R . . . .
C3 C 0.4463(5) 0.2081(4) 0.3672(4) 0.0438(11) Uani 1 1 d . . . . .
H3 H 0.4848 0.2027 0.4335 0.053 Uiso 1 1 calc R . . . .
C4 C 0.2823(4) 0.0854(4) 0.0601(3) 0.0315(8) Uani 1 1 d . . . . .
H4A H 0.3140 0.0102 0.0254 0.038 Uiso 1 1 calc R . . . .
H4B H 0.3044 0.1391 0.0245 0.038 Uiso 1 1 calc R . . . .
C5 C 0.1364(4) 0.0427(3) 0.0320(3) 0.0259(7) Uani 1 1 d . . . . .
C6 C 0.0761(4) -0.0321(4) 0.0740(4) 0.0324(8) Uani 1 1 d . . . . .
H6 H 0.1263 -0.0544 0.1239 0.039 Uiso 1 1 calc R . . . .
C7 C -0.0581(4) -0.0743(4) 0.0425(4) 0.0326(8) Uani 1 1 d . . . . .
H7 H -0.0968 -0.1247 0.0716 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6712(4) 0.4149(4) 0.6379(3) 0.0276(8) Uani 1 1 d . . . . .
H8 H 0.6128 0.4152 0.6813 0.033 Uiso 1 1 calc R . . . .
C9 C 0.7620(4) 0.4326(5) 0.5118(4) 0.0436(11) Uani 1 1 d . . . . .
H9 H 0.7771 0.4478 0.4511 0.052 Uiso 1 1 calc R . . . .
C10 C 0.8397(5) 0.3896(6) 0.5712(5) 0.0497(13) Uani 1 1 d . . . . .
H10 H 0.9176 0.3713 0.5600 0.060 Uiso 1 1 calc R . . . .
C11 C 0.8282(5) 0.3400(5) 0.7403(4) 0.0433(11) Uani 1 1 d . . . . .
H11A H 0.7613 0.3321 0.7782 0.052 Uiso 1 1 calc R . . . .
H11B H 0.9039 0.4071 0.7997 0.052 Uiso 1 1 calc R . . . .
C12 C 0.8644(4) 0.2150(4) 0.6904(3) 0.0303(8) Uani 1 1 d . . . . .
C13 C 0.7720(4) 0.0996(5) 0.6110(4) 0.0414(10) Uani 1 1 d . . . . .
H13 H 0.6856 0.0986 0.5864 0.050 Uiso 1 1 calc R . . . .
C14 C 0.8086(5) -0.0137(5) 0.5684(4) 0.0443(11) Uani 1 1 d . . . . .
H14 H 0.7468 -0.0907 0.5146 0.053 Uiso 1 1 calc R . . . .
C15 C 0.9380(5) -0.0133(4) 0.6058(4) 0.0371(9) Uani 1 1 d . . . . .
C16 C 1.0272(4) 0.1006(4) 0.6864(4) 0.0352(9) Uani 1 1 d . . . . .
H16 H 1.1130 0.1014 0.7130 0.042 Uiso 1 1 calc R . . . .
C17 C 0.9920(4) 0.2140(4) 0.7288(4) 0.0317(8) Uani 1 1 d . . . . .
H17 H 1.0541 0.2905 0.7836 0.038 Uiso 1 1 calc R . . . .
C18 C 0.9871(9) -0.1308(11) 0.5577(11) 0.0441(14) Uani 0.834(7) 1 d D U . A 1
H18A H 0.9261 -0.1952 0.4831 0.053 Uiso 0.834(7) 1 calc R . . A 1
H18B H 1.0700 -0.1082 0.5441 0.053 Uiso 0.834(7) 1 calc R . . A 1
C18A C 0.956(3) -0.149(6) 0.554(6) 0.047(4) Uani 0.166(7) 1 d D U . A 2
H18C H 0.8735 -0.2097 0.5020 0.056 Uiso 0.166(7) 1 calc R . . A 2
H18D H 1.0167 -0.1538 0.5077 0.056 Uiso 0.166(7) 1 calc R . . A 2
C19 C 1.1124(6) -0.1714(6) 0.7116(5) 0.0435(12) Uani 0.834(7) 1 d . U . A 1
H19 H 1.1944 -0.1262 0.7188 0.052 Uiso 0.834(7) 1 calc R . . A 1
C19A C 0.994(3) -0.223(3) 0.713(3) 0.045(3) Uani 0.166(7) 1 d . U . A 2
H19A H 0.9132 -0.2464 0.7231 0.053 Uiso 0.166(7) 1 calc R . . A 2
C20 C 0.9013(6) -0.2537(6) 0.6567(5) 0.0455(13) Uani 0.834(7) 1 d D U . A 1
H20 H 0.8134 -0.2760 0.6176 0.055 Uiso 0.834(7) 1 calc R . . A 1
C20A C 1.142(3) -0.164(3) 0.644(2) 0.046(3) Uani 0.166(7) 1 d D U . A 2
H20A H 1.1786 -0.1390 0.5957 0.056 Uiso 0.166(7) 1 calc R . . A 2
C21 C 0.9527(7) -0.2819(6) 0.7407(6) 0.0496(14) Uani 0.834(7) 1 d D U . A 1
H21 H 0.9080 -0.3261 0.7719 0.060 Uiso 0.834(7) 1 calc R . . A 1
C21A C 1.209(3) -0.186(3) 0.726(3) 0.053(4) Uani 0.166(7) 1 d D U . A 2
H21A H 1.2975 -0.1789 0.7495 0.063 Uiso 0.166(7) 1 calc R . . A 2
O14 O -0.0125(6) 0.3875(7) 0.0024(5) 0.0997(18) Uani 1 1 d . . . . .
H14A H 0.0688 0.4237 0.0266 0.150 Uiso 1 1 d G . . . .
H14B H -0.0416 0.3997 0.0609 0.150 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.702(3) . ?
Mo1 O2 1.700(3) . ?
Mo1 O3 1.915(3) . ?
Mo1 O6 2.419(3) . ?
Mo1 O8 1.920(3) 2_665 ?
Mo1 O13 2.368(3) 2_665 ?
Mo2 O3 1.892(3) . ?
Mo2 O4 1.698(3) . ?
Mo2 O5 1.713(3) . ?
Mo2 O6 2.392(2) . ?
Mo2 O7 1.895(3) . ?
Mo2 O12 2.482(3) 2_665 ?
Mo3 O7 1.901(3) . ?
Mo3 O8 1.889(3) . ?
Mo3 O9 1.722(3) . ?
Mo3 O10 1.689(3) . ?
Mo3 O12 2.420(3) 2_665 ?
Mo3 O13 2.355(3) . ?
As1 O6 1.745(2) . ?
As1 O11 1.701(3) . ?
As1 O12 1.731(3) . ?
As1 O13 1.742(3) . ?
O8 Mo1 1.920(3) 2_665 ?
O12 Mo2 2.482(3) 2_665 ?
O12 Mo3 2.420(3) 2_665 ?
O13 Mo1 2.368(3) 2_665 ?
Cu1 N1 2.005(3) 2_666 ?
Cu1 N1 2.005(3) . ?
Cu1 N2 2.017(3) . ?
Cu1 N2 2.017(3) 2_666 ?
N1 C8 1.317(5) . ?
N1 C9 1.382(5) . ?
N2 C1 1.316(5) . ?
N2 C3 1.378(5) . ?
N3 C8 1.335(5) . ?
N3 C10 1.376(6) . ?
N3 C11 1.474(5) . ?
N4 C1 1.337(5) . ?
N4 C2 1.368(5) . ?
N4 C4 1.468(5) . ?
N5 C18 1.475(12) . ?
N5 C18A 1.41(7) . ?
N5 C19 1.312(7) . ?
N5 C19A 1.25(3) . ?
N5 C20 1.386(7) . ?
N5 C20A 1.48(3) . ?
N6 C19 1.300(7) . ?
N6 C19A 1.20(3) . ?
N6 C21 1.415(8) . ?
N6 C21A 1.64(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.353(6) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.507(5) . ?
C5 C6 1.382(6) . ?
C5 C7 1.394(5) 2 ?
C6 H6 0.9300 . ?
C6 C7 1.382(6) . ?
C7 C5 1.394(5) 2 ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.352(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.505(6) . ?
C12 C13 1.388(6) . ?
C12 C17 1.389(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(7) . ?
C15 C16 1.368(6) . ?
C15 C18 1.505(13) . ?
C15 C18A 1.53(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19 H19 0.9300 . ?
C19A H19A 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.342(8) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.33(2) . ?
C21 H21 0.9300 . ?
C21A H21A 0.9300 . ?
O14 H14A 0.8504 . ?
O14 H14B 0.8503 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O3 99.72(14) . . ?
O1 Mo1 O6 162.94(14) . . ?
O1 Mo1 O8 102.83(14) . 2_665 ?
O1 Mo1 O13 90.95(14) . 2_665 ?
O2 Mo1 O1 105.37(17) . . ?
O2 Mo1 O3 100.36(13) . . ?
O2 Mo1 O6 90.98(13) . . ?
O2 Mo1 O8 97.99(13) . 2_665 ?
O2 Mo1 O13 162.83(13) . 2_665 ?
O3 Mo1 O6 72.02(10) . . ?
O3 Mo1 O8 145.85(11) . 2_665 ?
O3 Mo1 O13 81.71(10) . 2_665 ?
O8 Mo1 O6 79.13(10) 2_665 . ?
O8 Mo1 O13 72.66(10) 2_665 2_665 ?
O13 Mo1 O6 73.32(9) 2_665 . ?
O3 Mo2 O6 73.03(10) . . ?
O3 Mo2 O7 143.76(11) . . ?
O3 Mo2 O12 78.53(10) . 2_665 ?
O4 Mo2 O3 99.86(14) . . ?
O4 Mo2 O5 104.43(15) . . ?
O4 Mo2 O6 165.75(13) . . ?
O4 Mo2 O7 101.44(14) . . ?
O4 Mo2 O12 91.33(13) . 2_665 ?
O5 Mo2 O3 102.44(13) . . ?
O5 Mo2 O6 89.32(12) . . ?
O5 Mo2 O7 100.20(13) . . ?
O5 Mo2 O12 163.68(12) . 2_665 ?
O6 Mo2 O12 75.29(9) . 2_665 ?
O7 Mo2 O6 79.36(10) . . ?
O7 Mo2 O12 72.02(10) . 2_665 ?
O7 Mo3 O12 73.44(10) . 2_665 ?
O7 Mo3 O13 79.73(10) . . ?
O8 Mo3 O7 146.60(11) . . ?
O8 Mo3 O12 81.13(10) . 2_665 ?
O8 Mo3 O13 73.49(10) . . ?
O9 Mo3 O7 100.79(13) . . ?
O9 Mo3 O8 99.76(13) . . ?
O9 Mo3 O12 88.42(13) . 2_665 ?
O9 Mo3 O13 164.23(13) . . ?
O10 Mo3 O7 98.85(14) . . ?
O10 Mo3 O8 101.19(15) . . ?
O10 Mo3 O9 104.36(16) . . ?
O10 Mo3 O12 166.29(13) . 2_665 ?
O10 Mo3 O13 91.05(13) . . ?
O13 Mo3 O12 76.56(9) . 2_665 ?
O11 As1 O6 106.18(14) . . ?
O11 As1 O12 111.45(14) . . ?
O11 As1 O13 107.76(14) . . ?
O12 As1 O6 110.67(12) . . ?
O12 As1 O13 110.89(13) . . ?
O13 As1 O6 109.74(12) . . ?
Mo2 O3 Mo1 122.70(13) . . ?
Mo2 O6 Mo1 87.95(8) . . ?
As1 O6 Mo1 131.66(13) . . ?
As1 O6 Mo2 130.67(13) . . ?
Mo2 O7 Mo3 124.44(14) . . ?
Mo3 O8 Mo1 120.53(13) . 2_665 ?
Mo3 O12 Mo2 86.47(9) 2_665 2_665 ?
As1 O12 Mo2 128.79(14) . 2_665 ?
As1 O12 Mo3 128.26(14) . 2_665 ?
Mo3 O13 Mo1 88.89(9) . 2_665 ?
As1 O13 Mo1 131.37(13) . 2_665 ?
As1 O13 Mo3 131.22(14) . . ?
N1 Cu1 N1 180.00(10) 2_666 . ?
N1 Cu1 N2 88.00(12) . . ?
N1 Cu1 N2 92.00(12) . 2_666 ?
N1 Cu1 N2 88.00(12) 2_666 2_666 ?
N1 Cu1 N2 92.00(12) 2_666 . ?
N2 Cu1 N2 180.0 2_666 . ?
C8 N1 Cu1 124.5(3) . . ?
C8 N1 C9 105.6(3) . . ?
C9 N1 Cu1 129.6(3) . . ?
C1 N2 Cu1 127.4(3) . . ?
C1 N2 C3 105.5(3) . . ?
C3 N2 Cu1 127.0(3) . . ?
C8 N3 C10 107.2(3) . . ?
C8 N3 C11 124.9(4) . . ?
C10 N3 C11 127.8(4) . . ?
C1 N4 C2 106.8(3) . . ?
C1 N4 C4 126.2(3) . . ?
C2 N4 C4 127.0(4) . . ?
C18A N5 C20A 100.6(17) . . ?
C19 N5 C18 127.1(5) . . ?
C19 N5 C20 108.5(4) . . ?
C19A N5 C18A 155(2) . . ?
C19A N5 C20A 104.3(19) . . ?
C20 N5 C18 124.2(5) . . ?
C19 N6 C21 108.4(5) . . ?
C19A N6 C21A 104.4(18) . . ?
N2 C1 N4 111.8(3) . . ?
N2 C1 H1 124.1 . . ?
N4 C1 H1 124.1 . . ?
N4 C2 H2 126.6 . . ?
C3 C2 N4 106.8(4) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 125.5 . . ?
C2 C3 N2 109.1(4) . . ?
C2 C3 H3 125.5 . . ?
N4 C4 H4A 108.9 . . ?
N4 C4 H4B 108.9 . . ?
N4 C4 C5 113.3(3) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 C7 118.1(4) . 2 ?
C7 C5 C4 119.7(4) 2 . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C7 H7 119.4 2 . ?
C6 C7 C5 121.2(4) . 2 ?
C6 C7 H7 119.4 . . ?
N1 C8 N3 111.6(3) . . ?
N1 C8 H8 124.2 . . ?
N3 C8 H8 124.2 . . ?
N1 C9 H9 125.4 . . ?
C10 C9 N1 109.3(4) . . ?
C10 C9 H9 125.4 . . ?
N3 C10 H10 126.9 . . ?
C9 C10 N3 106.3(4) . . ?
C9 C10 H10 126.9 . . ?
N3 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
N3 C11 C12 113.4(3) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 C17 119.2(4) . . ?
C17 C12 C11 119.2(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C18 123.6(5) . . ?
C14 C15 C18A 112.2(14) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 C18 117.4(5) . . ?
C16 C15 C18A 128.6(16) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
N5 C18 C15 111.5(7) . . ?
N5 C18 H18A 109.3 . . ?
N5 C18 H18B 109.3 . . ?
C15 C18 H18A 109.3 . . ?
C15 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N5 C18A C15 114(4) . . ?
N5 C18A H18C 108.8 . . ?
N5 C18A H18D 108.8 . . ?
C15 C18A H18C 108.8 . . ?
C15 C18A H18D 108.8 . . ?
H18C C18A H18D 107.7 . . ?
N5 C19 H19 125.0 . . ?
N6 C19 N5 109.9(5) . . ?
N6 C19 H19 125.0 . . ?
N5 C19A H19A 119.5 . . ?
N6 C19A N5 121(3) . . ?
N6 C19A H19A 119.5 . . ?
N5 C20 H20 126.3 . . ?
C21 C20 N5 107.3(5) . . ?
C21 C20 H20 126.3 . . ?
N5 C20A H20A 124.5 . . ?
C21A C20A N5 111(3) . . ?
C21A C20A H20A 124.5 . . ?
N6 C21 H21 127.1 . . ?
C20 C21 N6 105.7(5) . . ?
C20 C21 H21 127.1 . . ?
N6 C21A H21A 130.4 . . ?
C20A C21A N6 99(3) . . ?
C20A C21A H21A 130.4 . . ?
H14A O14 H14B 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zwq074_0m
_database_code_depnum_ccdc_archive 'CCDC 1522715'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H23 As Cu Mo3 N6 O14, H2 O'
_chemical_formula_sum            'C30 H25 As Cu Mo3 N6 O15'
_chemical_formula_weight         1135.84
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8989(10)
_cell_length_b                   16.3552(19)
_cell_length_c                   24.297(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.8320(10)
_cell_angle_gamma                90
_cell_volume                     3523.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0816 before and 0.0423 after correction. The Ratio of minimum to maximum transmission is 0.6670. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31653
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.519
_diffrn_reflns_theta_min         2.613
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7463
_reflns_number_total             8824
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker SMART'
_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)'
_refine_diff_density_max         1.904
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+5.0459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O7-H5
 1.76 with sigma of 0.001
3.a Free rotating group:
 O15(H15A,H15B)
3.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1), C4(H4), C5(H5A), C6(H6A), C7(H7), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.33676(3) 1.01722(2) 0.37419(2) 0.02587(8) Uani 1 1 d . . . . .
Mo2 Mo 1.31805(3) 0.84480(2) 0.44188(2) 0.02292(8) Uani 1 1 d . . . . .
Mo3 Mo 1.47669(3) 0.82879(2) 0.56820(2) 0.02415(8) Uani 1 1 d . . . . .
As1 As 0.66038(3) 0.96725(2) 0.47422(2) 0.01601(8) Uani 1 1 d . . . . .
Cu1 Cu 0.90305(4) 0.82979(2) 0.45819(2) 0.02133(9) Uani 1 1 d . . . . .
O1 O 0.5667(2) 1.03147(14) 0.42783(9) 0.0208(5) Uani 1 1 d . . . . .
O2 O 0.7093(2) 1.01572(14) 0.53510(9) 0.0218(5) Uani 1 1 d . . . . .
O3 O 0.5539(2) 0.88264(14) 0.48429(9) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.8190(3) 0.93935(16) 0.44651(10) 0.0266(5) Uani 1 1 d . . . . .
O5 O 1.0017(3) 0.87092(18) 0.53154(10) 0.0321(6) Uani 1 1 d . . . . .
O6 O 1.1272(3) 0.83829(17) 0.42336(11) 0.0322(6) Uani 1 1 d . . . . .
O7 O 1.2951(3) 0.83676(15) 0.51978(10) 0.0254(5) Uani 1 1 d D . . . .
O8 O 1.3880(3) 0.75087(17) 0.42808(12) 0.0369(6) Uani 1 1 d . . . . .
O9 O 1.3887(2) 0.90386(15) 0.38308(9) 0.0236(5) Uani 1 1 d . . . . .
O10 O 1.1510(3) 1.0102(2) 0.35144(13) 0.0461(8) Uani 1 1 d . . . . .
O11 O 1.4269(4) 1.03417(19) 0.31617(11) 0.0430(7) Uani 1 1 d . . . . .
O12 O 1.6679(3) 0.87392(16) 0.59574(10) 0.0276(5) Uani 1 1 d . . . . .
O13 O 1.5383(3) 0.73468(17) 0.55071(12) 0.0390(6) Uani 1 1 d . . . . .
O14 O 1.3946(3) 0.81289(19) 0.62772(12) 0.0413(7) Uani 1 1 d . . . . .
N1 N 0.8834(3) 0.71620(18) 0.48961(13) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.8171(3) 0.78940(19) 0.38504(11) 0.0261(6) Uani 1 1 d . . . . .
N3 N 0.7507(3) 0.60488(19) 0.50615(13) 0.0302(7) Uani 1 1 d . . . . .
N4 N 0.6441(3) 0.7606(2) 0.31670(12) 0.0306(7) Uani 1 1 d . . . . .
N5 N 0.0730(3) 0.7654(2) 0.19993(12) 0.0326(7) Uani 1 1 d . . . . .
N6 N -0.1133(4) 0.7300(2) 0.14089(13) 0.0375(8) Uani 1 1 d . . . . .
H6 H -0.1655 0.7037 0.1153 0.045 Uiso 1 1 calc R . . . .
C1 C 0.7527(4) 0.6786(2) 0.48060(15) 0.0293(7) Uani 1 1 d . . . . .
H1 H 0.6708 0.7002 0.4591 0.035 Uiso 1 1 calc R . . . .
C2 C 0.9742(4) 0.6641(2) 0.52377(16) 0.0301(7) Uani 1 1 d . . . . .
C3 C 0.8918(4) 0.5939(2) 0.53475(15) 0.0291(7) Uani 1 1 d . . . . .
C4 C 0.9551(5) 0.5298(3) 0.56663(19) 0.0412(10) Uani 1 1 d . . . . .
H4 H 0.9008 0.4825 0.5727 0.049 Uiso 1 1 calc R . . . .
C5 C 1.1010(5) 0.5397(3) 0.5886(2) 0.0500(12) Uani 1 1 d . . . . .
H5A H 1.1457 0.4989 0.6111 0.060 Uiso 1 1 calc R . . . .
C6 C 1.1845(5) 0.6100(3) 0.5778(2) 0.0533(13) Uani 1 1 d . . . . .
H6A H 1.2839 0.6143 0.5928 0.064 Uiso 1 1 calc R . . . .
C7 C 1.1230(5) 0.6725(3) 0.54566(19) 0.0423(10) Uani 1 1 d . . . . .
H7 H 1.1788 0.7189 0.5387 0.051 Uiso 1 1 calc R . . . .
C8 C 0.6237(4) 0.5508(2) 0.50329(16) 0.0312(8) Uani 1 1 d . . . . .
C9 C 0.5915(5) 0.5065(3) 0.54911(18) 0.0423(10) Uani 1 1 d . . . . .
H9 H 0.6529 0.5108 0.5819 0.051 Uiso 1 1 calc R . . . .
C10 C 0.4668(5) 0.4557(3) 0.54579(19) 0.0437(10) Uani 1 1 d . . . . .
H10 H 0.4437 0.4259 0.5765 0.052 Uiso 1 1 calc R . . . .
C11 C 0.6834(4) 0.8082(2) 0.36130(14) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.6227 0.8495 0.3737 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7634(4) 0.7065(2) 0.31093(14) 0.0296(7) Uani 1 1 d . . . . .
C13 C 0.7864(5) 0.6465(3) 0.27171(16) 0.0397(9) Uani 1 1 d . . . . .
H13 H 0.7155 0.6358 0.2423 0.048 Uiso 1 1 calc R . . . .
C14 C 0.9204(5) 0.6038(3) 0.27906(18) 0.0444(10) Uani 1 1 d . . . . .
H14 H 0.9396 0.5626 0.2543 0.053 Uiso 1 1 calc R . . . .
C15 C 1.0276(5) 0.6210(3) 0.32268(17) 0.0381(9) Uani 1 1 d . . . . .
H15 H 1.1159 0.5904 0.3263 0.046 Uiso 1 1 calc R . . . .
C16 C 1.0074(4) 0.6820(2) 0.36077(16) 0.0328(8) Uani 1 1 d . . . . .
H16 H 1.0806 0.6937 0.3893 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8714(4) 0.7251(2) 0.35433(14) 0.0270(7) Uani 1 1 d . . . . .
C18 C 0.5002(4) 0.7618(3) 0.28571(14) 0.0303(8) Uani 1 1 d . . . . .
C19 C 0.4286(4) 0.6886(3) 0.27112(16) 0.0356(9) Uani 1 1 d . . . . .
H19 H 0.4751 0.6389 0.2802 0.043 Uiso 1 1 calc R . . . .
C20 C 0.2860(4) 0.6906(3) 0.24271(16) 0.0354(9) Uani 1 1 d . . . . .
H20 H 0.2361 0.6421 0.2329 0.043 Uiso 1 1 calc R . . . .
C21 C 0.2199(4) 0.7642(3) 0.22941(14) 0.0306(8) Uani 1 1 d . . . . .
C22 C 0.2917(4) 0.8378(3) 0.24314(15) 0.0341(8) Uani 1 1 d . . . . .
H22 H 0.2455 0.8874 0.2334 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4340(4) 0.8360(3) 0.27169(15) 0.0333(8) Uani 1 1 d . . . . .
H23 H 0.4841 0.8845 0.2813 0.040 Uiso 1 1 calc R . . . .
C24 C 0.0249(4) 0.7112(3) 0.16048(16) 0.0373(9) Uani 1 1 d . . . . .
H24 H 0.0808 0.6673 0.1489 0.045 Uiso 1 1 calc R . . . .
C25 C -0.0434(4) 0.8216(2) 0.20654(15) 0.0316(8) Uani 1 1 d . . . . .
C26 C -0.0587(5) 0.8853(3) 0.24329(17) 0.0398(9) Uani 1 1 d . . . . .
H26 H 0.0172 0.8981 0.2706 0.048 Uiso 1 1 calc R . . . .
C27 C -0.1920(5) 0.9287(3) 0.23740(19) 0.0455(10) Uani 1 1 d . . . . .
H27 H -0.2055 0.9727 0.2607 0.055 Uiso 1 1 calc R . . . .
C28 C -0.3075(5) 0.9079(3) 0.19696(19) 0.0446(10) Uani 1 1 d . . . . .
H28 H -0.3948 0.9394 0.1935 0.054 Uiso 1 1 calc R . . . .
C29 C -0.2955(5) 0.8421(3) 0.16215(18) 0.0416(10) Uani 1 1 d . . . . .
H29 H -0.3735 0.8275 0.1361 0.050 Uiso 1 1 calc R . . . .
C30 C -0.1619(4) 0.7988(3) 0.16794(16) 0.0336(8) Uani 1 1 d . . . . .
O15 O 0.8177(4) 1.0437(2) 0.34805(14) 0.0564(9) Uani 1 1 d . . . . .
H15A H 0.8816 1.0173 0.3690 0.085 Uiso 1 1 d G . . . .
H15B H 0.7298 1.0359 0.3583 0.085 Uiso 1 1 d G . . . .
H5 H 1.108(2) 0.863(4) 0.530(2) 0.09(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.343(2) 1_655 ?
Mo1 O2 2.338(2) 3_776 ?
Mo1 O9 1.919(2) . ?
Mo1 O10 1.702(3) . ?
Mo1 O11 1.702(3) . ?
Mo1 O12 1.926(3) 3_876 ?
Mo2 O2 2.366(2) 3_776 ?
Mo2 O3 2.342(2) 1_655 ?
Mo2 O6 1.723(2) . ?
Mo2 O7 1.925(2) . ?
Mo2 O8 1.701(3) . ?
Mo2 O9 1.877(2) . ?
Mo3 O1 2.321(2) 3_776 ?
Mo3 O3 2.375(2) 1_655 ?
Mo3 O7 1.921(2) . ?
Mo3 O12 1.922(2) . ?
Mo3 O13 1.700(3) . ?
Mo3 O14 1.694(3) . ?
As1 O1 1.706(2) . ?
As1 O2 1.702(2) . ?
As1 O3 1.706(2) . ?
As1 O4 1.678(2) . ?
Cu1 O4 1.953(3) . ?
Cu1 O5 2.034(2) . ?
Cu1 O6 2.236(3) . ?
Cu1 N1 2.022(3) . ?
Cu1 N2 1.988(3) . ?
O1 Mo1 2.343(2) 1_455 ?
O1 Mo3 2.321(2) 3_776 ?
O2 Mo1 2.339(2) 3_776 ?
O2 Mo2 2.366(2) 3_776 ?
O3 Mo2 2.342(2) 1_455 ?
O3 Mo3 2.375(2) 1_455 ?
O5 H5 0.957(9) . ?
O12 Mo1 1.926(3) 3_876 ?
N1 C1 1.318(4) . ?
N1 C2 1.398(5) . ?
N2 C11 1.314(4) . ?
N2 C17 1.399(5) . ?
N3 C1 1.356(5) . ?
N3 C3 1.394(5) . ?
N3 C8 1.432(4) . ?
N4 C11 1.356(4) . ?
N4 C12 1.399(5) . ?
N4 C18 1.429(4) . ?
N5 C21 1.437(4) . ?
N5 C24 1.348(5) . ?
N5 C25 1.404(5) . ?
N6 H6 0.8600 . ?
N6 C24 1.317(5) . ?
N6 C30 1.391(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(5) . ?
C2 C7 1.391(5) . ?
C3 C4 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(6) . ?
C5 H5A 0.9300 . ?
C5 C6 1.406(7) . ?
C6 H6A 0.9300 . ?
C6 C7 1.372(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(6) . ?
C8 C10 1.386(6) 3_666 ?
C9 H9 0.9300 . ?
C9 C10 1.383(6) . ?
C10 C8 1.386(6) 3_666 ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.395(5) . ?
C12 C17 1.400(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(5) . ?
C18 C19 1.388(5) . ?
C18 C23 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.393(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(6) . ?
C21 C22 1.391(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.386(6) . ?
C25 C30 1.401(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.403(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(6) . ?
O15 H15A 0.8498 . ?
O15 H15B 0.8499 . ?

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
O2 Mo1 O1 73.32(8) 3_776 1_655 ?
O9 Mo1 O1 80.94(9) . 1_655 ?
O9 Mo1 O2 74.39(9) . 3_776 ?
O9 Mo1 O12 149.66(9) . 3_876 ?
O10 Mo1 O1 165.01(13) . 1_655 ?
O10 Mo1 O2 92.75(13) . 3_776 ?
O10 Mo1 O9 100.94(13) . . ?
O10 Mo1 O11 104.74(15) . . ?
O10 Mo1 O12 97.72(13) . 3_876 ?
O11 Mo1 O1 89.67(12) . 1_655 ?
O11 Mo1 O2 161.86(12) . 3_776 ?
O11 Mo1 O9 97.17(12) . . ?
O11 Mo1 O12 100.96(13) . 3_876 ?
O12 Mo1 O1 75.08(9) 3_876 1_655 ?
O12 Mo1 O2 81.04(9) 3_876 3_776 ?
O3 Mo2 O2 75.38(8) 1_655 3_776 ?
O6 Mo2 O2 90.14(11) . 3_776 ?
O6 Mo2 O3 163.37(11) . 1_655 ?
O6 Mo2 O7 93.96(11) . . ?
O6 Mo2 O9 102.65(11) . . ?
O7 Mo2 O2 79.16(9) . 3_776 ?
O7 Mo2 O3 75.57(9) . 1_655 ?
O8 Mo2 O2 164.51(11) . 3_776 ?
O8 Mo2 O3 89.78(11) . 1_655 ?
O8 Mo2 O6 105.16(13) . . ?
O8 Mo2 O7 101.71(12) . . ?
O8 Mo2 O9 99.39(12) . . ?
O9 Mo2 O2 74.42(9) . 3_776 ?
O9 Mo2 O3 81.58(9) . 1_655 ?
O9 Mo2 O7 148.62(10) . . ?
O1 Mo3 O3 74.44(8) 3_776 1_655 ?
O7 Mo3 O1 79.89(9) . 3_776 ?
O7 Mo3 O3 74.83(9) . 1_655 ?
O7 Mo3 O12 149.43(10) . . ?
O12 Mo3 O1 75.69(9) . 3_776 ?
O12 Mo3 O3 81.07(9) . 1_655 ?
O13 Mo3 O1 163.78(11) . 3_776 ?
O13 Mo3 O3 89.91(11) . 1_655 ?
O13 Mo3 O7 100.40(12) . . ?
O13 Mo3 O12 98.06(13) . . ?
O14 Mo3 O1 91.75(12) . 3_776 ?
O14 Mo3 O3 165.10(12) . 1_655 ?
O14 Mo3 O7 97.61(13) . . ?
O14 Mo3 O12 101.21(13) . . ?
O14 Mo3 O13 104.22(15) . . ?
O1 As1 O3 110.34(10) . . ?
O2 As1 O1 111.26(11) . . ?
O2 As1 O3 110.96(11) . . ?
O4 As1 O1 106.45(11) . . ?
O4 As1 O2 108.24(12) . . ?
O4 As1 O3 109.45(12) . . ?
O4 Cu1 O5 87.46(11) . . ?
O4 Cu1 O6 103.34(10) . . ?
O4 Cu1 N1 148.61(11) . . ?
O4 Cu1 N2 93.51(12) . . ?
O5 Cu1 O6 88.74(10) . . ?
N1 Cu1 O5 91.02(12) . . ?
N1 Cu1 O6 107.96(11) . . ?
N2 Cu1 O5 177.04(11) . . ?
N2 Cu1 O6 88.32(11) . . ?
N2 Cu1 N1 89.61(13) . . ?
Mo3 O1 Mo1 88.89(7) 3_776 1_455 ?
As1 O1 Mo1 131.42(12) . 1_455 ?
As1 O1 Mo3 130.72(12) . 3_776 ?
Mo1 O2 Mo2 88.26(8) 3_776 3_776 ?
As1 O2 Mo1 131.25(12) . 3_776 ?
As1 O2 Mo2 129.07(12) . 3_776 ?
Mo2 O3 Mo3 88.06(7) 1_455 1_455 ?
As1 O3 Mo2 129.72(11) . 1_455 ?
As1 O3 Mo3 128.91(11) . 1_455 ?
As1 O4 Cu1 121.07(13) . . ?
Cu1 O5 H5 106(3) . . ?
Mo2 O6 Cu1 142.75(15) . . ?
Mo3 O7 Mo2 116.97(12) . . ?
Mo2 O9 Mo1 119.35(12) . . ?
Mo3 O12 Mo1 116.13(12) . 3_876 ?
C1 N1 Cu1 118.0(3) . . ?
C1 N1 C2 105.8(3) . . ?
C2 N1 Cu1 136.1(2) . . ?
C11 N2 Cu1 125.5(2) . . ?
C11 N2 C17 106.4(3) . . ?
C17 N2 Cu1 127.0(2) . . ?
C1 N3 C3 107.2(3) . . ?
C1 N3 C8 124.5(3) . . ?
C3 N3 C8 128.2(3) . . ?
C11 N4 C12 107.2(3) . . ?
C11 N4 C18 125.0(3) . . ?
C12 N4 C18 127.5(3) . . ?
C24 N5 C21 124.5(3) . . ?
C24 N5 C25 108.6(3) . . ?
C25 N5 C21 126.9(3) . . ?
C24 N6 H6 125.2 . . ?
C24 N6 C30 109.6(3) . . ?
C30 N6 H6 125.2 . . ?
N1 C1 N3 112.6(3) . . ?
N1 C1 H1 123.7 . . ?
N3 C1 H1 123.7 . . ?
N1 C2 C3 109.1(3) . . ?
C7 C2 N1 130.6(3) . . ?
C7 C2 C3 120.3(4) . . ?
N3 C3 C2 105.3(3) . . ?
C4 C3 N3 132.7(3) . . ?
C4 C3 C2 121.9(3) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 H5A 119.3 . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6A 119.2 . . ?
C2 C7 H7 121.1 . . ?
C6 C7 C2 117.8(4) . . ?
C6 C7 H7 121.1 . . ?
C9 C8 N3 120.1(3) . . ?
C9 C8 C10 120.6(3) . 3_666 ?
C10 C8 N3 119.2(4) 3_666 . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C10 H10 119.9 3_666 . ?
C9 C10 C8 120.1(4) . 3_666 ?
C9 C10 H10 119.9 . . ?
N2 C11 N4 112.3(3) . . ?
N2 C11 H11 123.8 . . ?
N4 C11 H11 123.8 . . ?
N4 C12 C17 105.4(3) . . ?
C13 C12 N4 132.1(3) . . ?
C13 C12 C17 122.5(4) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 C12 116.2(4) . . ?
C14 C13 H13 121.9 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 H16 121.7 . . ?
C15 C16 C17 116.7(3) . . ?
C17 C16 H16 121.7 . . ?
N2 C17 C12 108.6(3) . . ?
C16 C17 N2 130.9(3) . . ?
C16 C17 C12 120.5(3) . . ?
C19 C18 N4 119.7(4) . . ?
C23 C18 N4 119.1(3) . . ?
C23 C18 C19 121.2(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 N5 119.0(3) . . ?
C20 C21 C22 121.8(3) . . ?
C22 C21 N5 119.2(4) . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C18 C23 C22 119.6(4) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N5 C24 H24 125.2 . . ?
N6 C24 N5 109.5(4) . . ?
N6 C24 H24 125.2 . . ?
C26 C25 N5 132.8(3) . . ?
C26 C25 C30 121.5(4) . . ?
C30 C25 N5 105.7(3) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 C25 116.8(4) . . ?
C27 C26 H26 121.6 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.0(4) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 121.7 . . ?
C28 C29 C30 116.6(4) . . ?
C30 C29 H29 121.7 . . ?
N6 C30 C25 106.6(3) . . ?
C29 C30 N6 131.7(3) . . ?
C29 C30 C25 121.7(4) . . ?
H15A O15 H15B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zw1404_0m
_database_code_depnum_ccdc_archive 'CCDC 1522712'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-13 downloaded from the CCDC.
;
_audit_creation_date             2017-03-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H30 As2 Cl Cu3 Mo6 N20 O26, H2 O'
_chemical_formula_sum            'C30 H32 As2 Cl Cu3 Mo6 N20 O27'
_chemical_formula_weight         2056.30
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0544(9)
_cell_length_b                   11.9897(10)
_cell_length_c                   12.6353(10)
_cell_angle_alpha                109.0810(10)
_cell_angle_beta                 103.5610(10)
_cell_angle_gamma                109.2280(10)
_Cell_volume                     1380.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6865
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.789
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1000 before and 0.0284 after correction. The Ratio of minimum to maximum transmission is 0.6665. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11092
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         2.808
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.952
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5770
_reflns_number_total             6553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker SMART'
_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)'
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+2.7240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-As1A \\sim As1-O5A
 with sigma of 0.02
3. Rigid bond restraints
 Cl1, Cl1, N12, N12, N12, N9, N9, N9, N9, C16, C16, C16, C16, C17, C17, C17,
 C18, C18, C18, Cu2, Cu2, Cu2, Cu2, N11, N11, N11, C15, C15, C15, N10, N10, N10,
  N10, C14, C14, C14, C13, C13, C13, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl1 \\sim N12 \\sim N12 \\sim N12 \\sim N9 \\sim N9 \\sim N9 \\sim N9
\\sim C16 \\sim C16 \\sim C16 \\sim C16 \\sim C17 \\sim C17 \\sim C17 \\sim C18
\\sim C18 \\sim C18 \\sim Cu2 \\sim Cu2 \\sim Cu2 \\sim Cu2 \\sim N11 \\sim N11
\\sim N11 \\sim C15 \\sim C15 \\sim C15 \\sim N10 \\sim N10 \\sim N10 \\sim N10
\\sim C14 \\sim C14 \\sim C14 \\sim C14 \\sim C13 \\sim C13 \\sim C13 \\sim C13
\\sim C13: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
As1A \\sim O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(As1A) = Uanis(As1)
5. Others
 Sof(As1A)=Sof(O5)=1-FVAR(1)
 Sof(As1)=Sof(O5A)=FVAR(1)
 Fixed Sof: Cu2(0.5) Cl1(0.5) N9(0.5) N10(0.5) N11(0.5) H11(0.5) N12(0.5)
 H12(0.5) C13(0.5) C14(0.5) H14(0.5) C15(0.5) H15(0.5) C16(0.5) C17(0.5)
 H17(0.5) C18(0.5) H18(0.5) O14(0.5) H14A(0.5) H14B(0.5)
6.a Free rotating group:
 O14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), N7(H7), N8(H8), N11(H11), N12(H12), C2(H2), C3(H3), C5(H5A),
 C6(H6A), C8(H8A), C9(H9), C11(H11A), C12(H12A), C14(H14), C15(H15), C17(H17),
 C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.24361(3) 0.36356(3) 0.07468(3) 0.03025(8) Uani 1 1 d . . . . .
Mo2 Mo 0.40308(3) 0.68204(3) 0.18602(2) 0.02836(8) Uani 1 1 d . . . . .
Mo3 Mo 0.65968(3) 0.81543(3) 0.11154(2) 0.02539(7) Uani 1 1 d . . . . .
As1 As 0.61420(3) 0.50357(3) 0.12060(3) 0.01668(8) Uani 0.9484(7) 1 d D . P A 1
As1A As 0.5645(6) 0.5083(6) 0.2127(5) 0.01668(8) Uani 0.0516(7) 1 d D U P A 2
Cu1 Cu 0.83300(4) 1.14714(4) 0.37193(3) 0.02421(9) Uani 1 1 d . . . . .
Cu2 Cu 0.89324(8) 0.50825(8) 0.30244(7) 0.02334(16) Uani 0.5 1 d . U P A -1
Cl1 Cl 0.9586(4) 0.5332(4) 0.1760(3) 0.0806(8) Uani 0.5 1 d . U P A -1
O1 O 0.0916(3) 0.3753(4) 0.0457(3) 0.0557(8) Uani 1 1 d . . . . .
O2 O 0.2295(3) 0.2626(3) 0.1439(3) 0.0532(8) Uani 1 1 d . . . . .
O3 O 0.4563(2) 0.3712(2) 0.06827(19) 0.0249(5) Uani 1 1 d . . . . .
O4 O 0.3637(2) 0.5278(3) 0.2111(2) 0.0298(5) Uani 1 1 d . . . . .
O5 O 0.548(4) 0.507(4) 0.347(2) 0.028(7) Uani 0.0516(7) 1 d D U P A 2
O5A O 0.6792(2) 0.4901(2) 0.00871(19) 0.0216(5) Uani 0.9484(7) 1 d D . P A 1
O6 O 0.7239(3) 0.5075(3) 0.2367(2) 0.0364(6) Uani 1 1 d . . . . .
O7 O 0.5963(2) 0.6473(2) 0.16794(19) 0.0237(5) Uani 1 1 d . . . . .
O8 O 0.6691(3) 0.9097(2) 0.0350(2) 0.0412(7) Uani 1 1 d . . . . .
O9 O 0.4762(3) 0.7809(2) 0.1027(2) 0.0305(5) Uani 1 1 d . . . . .
O10 O 0.7543(3) 0.9253(2) 0.2627(2) 0.0340(6) Uani 1 1 d . . . . .
O11 O 0.2456(3) 0.6824(3) 0.1512(3) 0.0513(8) Uani 1 1 d . . . . .
O12 O 0.4974(3) 0.7966(3) 0.3334(2) 0.0468(7) Uani 1 1 d . . . . .
O13 O 0.2035(2) 0.2412(2) -0.0881(2) 0.0288(5) Uani 1 1 d . . . . .
N1 N 0.8260(3) 1.1888(3) 0.2303(2) 0.0259(6) Uani 1 1 d . . . . .
N2 N 1.0332(3) 1.1793(3) 0.4263(2) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.8541(3) 1.1466(3) 0.5329(2) 0.0297(6) Uani 1 1 d . . . . .
N4 N 0.6395(3) 1.1337(3) 0.3262(3) 0.0331(7) Uani 1 1 d . . . . .
N5 N 1.2073(3) 1.1946(4) 0.5660(3) 0.0390(8) Uani 1 1 d . . . . .
H5 H 1.2549 1.1964 0.6315 0.047 Uiso 1 1 calc R . . . .
N6 N 0.9911(3) 1.1609(3) 0.6997(3) 0.0358(7) Uani 1 1 d . . . . .
H6 H 1.0626 1.1681 0.7518 0.043 Uiso 1 1 calc R . . . .
N7 N 0.4721(4) 1.1373(4) 0.1961(3) 0.0500(10) Uani 1 1 d . . . . .
H7 H 0.4278 1.1451 0.1353 0.060 Uiso 1 1 calc R . . . .
N8 N 0.6973(3) 1.1963(3) 0.0743(2) 0.0289(6) Uani 1 1 d . . . . .
H8 H 0.6276 1.1949 0.0252 0.035 Uiso 1 1 calc R . . . .
N9 N 0.8453(11) 0.4811(13) 0.4367(12) 0.028(2) Uani 0.5 1 d . U P A -1
N10 N 1.0679(14) 0.523(2) 0.3970(17) 0.031(2) Uani 0.5 1 d . U P A -1
N11 N 1.1935(10) 0.5161(13) 0.5629(12) 0.033(2) Uani 0.5 1 d . U P A -1
H11 H 1.2158 0.5103 0.6302 0.039 Uiso 0.5 1 calc R . P A -1
N12 N 0.9017(13) 0.471(2) 0.6052(16) 0.031(2) Uani 0.5 1 d . U P A -1
H12 H 0.9491 0.4716 0.6704 0.037 Uiso 0.5 1 calc R . P A -1
C1 C 0.7034(3) 1.1803(3) 0.1745(3) 0.0263(7) Uani 1 1 d . . . . .
C2 C 0.8220(4) 1.2156(4) 0.0637(3) 0.0370(8) Uani 1 1 d . . . . .
H2 H 0.8476 1.2292 0.0023 0.044 Uiso 1 1 calc R . . . .
C3 C 0.9009(4) 1.2108(4) 0.1604(3) 0.0358(8) Uani 1 1 d . . . . .
H3 H 0.9914 1.2208 0.1768 0.043 Uiso 1 1 calc R . . . .
C4 C 0.6028(3) 1.1521(4) 0.2286(3) 0.0313(8) Uani 1 1 d . . . . .
C5 C 0.5258(4) 1.1058(5) 0.3580(4) 0.0482(11) Uani 1 1 d . . . . .
H5A H 0.5211 1.0885 0.4239 0.058 Uiso 1 1 calc R . . . .
C6 C 0.4224(5) 1.1077(6) 0.2777(4) 0.0603(14) Uani 1 1 d . . . . .
H6A H 0.3343 1.0919 0.2780 0.072 Uiso 1 1 calc R . . . .
C7 C 0.9796(3) 1.1618(3) 0.5919(3) 0.0266(7) Uani 1 1 d . . . . .
C8 C 0.8681(4) 1.1463(4) 0.7110(3) 0.0416(9) Uani 1 1 d . . . . .
H8A H 0.8461 1.1435 0.7771 0.050 Uiso 1 1 calc R . . . .
C9 C 0.7834(4) 1.1365(4) 0.6079(3) 0.0402(9) Uani 1 1 d . . . . .
H9 H 0.6924 1.1248 0.5909 0.048 Uiso 1 1 calc R . . . .
C10 C 1.0765(3) 1.1780(3) 0.5332(3) 0.0271(7) Uani 1 1 d . . . . .
C11 C 1.1447(4) 1.1979(4) 0.3908(3) 0.0369(9) Uani 1 1 d . . . . .
H11A H 1.1457 1.2026 0.3189 0.044 Uiso 1 1 calc R . . . .
C12 C 1.2519(4) 1.2081(5) 0.4774(4) 0.0420(10) Uani 1 1 d . . . . .
H12A H 1.3395 1.2217 0.4765 0.050 Uiso 1 1 calc R . . . .
C13 C 1.0752(15) 0.5076(19) 0.4990(14) 0.023(2) Uani 0.5 1 d . U P A -1
C14 C 1.1971(13) 0.5401(15) 0.3948(11) 0.035(2) Uani 0.5 1 d . U P A -1
H14 H 1.2275 0.5519 0.3348 0.042 Uiso 0.5 1 calc R . P A -1
C15 C 1.2729(15) 0.5368(16) 0.4952(12) 0.041(3) Uani 0.5 1 d . U P A -1
H15 H 1.3636 0.5469 0.5148 0.049 Uiso 0.5 1 calc R . P A -1
C16 C 0.9488(16) 0.485(2) 0.5192(14) 0.026(2) Uani 0.5 1 d . U P A -1
C17 C 0.7681(14) 0.4539(16) 0.5742(12) 0.041(3) Uani 0.5 1 d . U P A -1
H17 H 0.7123 0.4402 0.6179 0.050 Uiso 0.5 1 calc R . P A -1
C18 C 0.7330(17) 0.4612(17) 0.4690(11) 0.038(2) Uani 0.5 1 d . U P A -1
H18 H 0.6479 0.4540 0.4257 0.046 Uiso 0.5 1 calc R . P A -1
O14 O 0.0660(10) 0.9889(9) 0.1018(8) 0.085(2) Uani 0.5 1 d . . P . .
H14A H 0.1388 1.0282 0.0917 0.128 Uiso 0.5 1 d G . P . .
H14B H -0.0046 0.9791 0.0481 0.128 Uiso 0.5 1 d G . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.696(3) . ?
Mo1 O2 1.699(3) . ?
Mo1 O3 2.344(2) . ?
Mo1 O4 1.897(2) . ?
Mo1 O5A 2.359(2) 2_665 ?
Mo1 O13 1.936(2) . ?
Mo2 O4 1.904(3) . ?
Mo2 O5A 2.352(2) 2_665 ?
Mo2 O7 2.354(2) . ?
Mo2 O9 1.936(3) . ?
Mo2 O11 1.695(3) . ?
Mo2 O12 1.707(3) . ?
Mo3 O3 2.287(2) 2_665 ?
Mo3 O7 2.303(2) . ?
Mo3 O8 1.705(3) . ?
Mo3 O9 1.899(2) . ?
Mo3 O10 1.729(2) . ?
Mo3 O13 1.896(2) 2_665 ?
As1 O3 1.718(2) . ?
As1 O5A 1.716(2) . ?
As1 O6 1.646(2) . ?
As1 O7 1.724(2) . ?
As1A O3 1.784(6) . ?
As1A O4 2.305(6) . ?
As1A O5 1.748(19) . ?
As1A O6 1.719(6) . ?
As1A O7 1.883(6) . ?
Cu1 O10 2.291(2) . ?
Cu1 N1 2.001(3) . ?
Cu1 N2 2.017(3) . ?
Cu1 N3 1.995(3) . ?
Cu1 N4 2.017(3) . ?
Cu2 Cl1 1.968(3) . ?
Cu2 O6 1.857(2) . ?
Cu2 N9 1.983(13) . ?
Cu2 N10 1.936(17) . ?
O3 Mo3 2.287(2) 2_665 ?
O5A Mo1 2.359(2) 2_665 ?
O5A Mo2 2.352(2) 2_665 ?
O13 Mo3 1.896(2) 2_665 ?
N1 C1 1.326(4) . ?
N1 C3 1.374(4) . ?
N2 C10 1.330(4) . ?
N2 C11 1.384(4) . ?
N3 C7 1.332(4) . ?
N3 C9 1.372(5) . ?
N4 C4 1.318(4) . ?
N4 C5 1.378(5) . ?
N5 H5 0.8600 . ?
N5 C10 1.333(4) . ?
N5 C12 1.360(5) . ?
N6 H6 0.8600 . ?
N6 C7 1.342(4) . ?
N6 C8 1.360(5) . ?
N7 H7 0.8600 . ?
N7 C4 1.339(4) . ?
N7 C6 1.367(5) . ?
N8 H8 0.8600 . ?
N8 C1 1.332(4) . ?
N8 C2 1.367(4) . ?
N9 C16 1.332(13) . ?
N9 C18 1.368(14) . ?
N10 C13 1.35(2) . ?
N10 C14 1.382(15) . ?
N11 H11 0.8600 . ?
N11 C13 1.317(12) . ?
N11 C15 1.383(16) . ?
N12 H12 0.8600 . ?
N12 C16 1.34(2) . ?
N12 C17 1.363(16) . ?
C1 C4 1.442(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(5) . ?
C3 H3 0.9300 . ?
C5 H5A 0.9300 . ?
C5 C6 1.350(6) . ?
C6 H6A 0.9300 . ?
C7 C10 1.437(5) . ?
C8 H8A 0.9300 . ?
C8 C9 1.358(5) . ?
C9 H9 0.9300 . ?
C11 H11A 0.9300 . ?
C11 C12 1.352(5) . ?
C12 H12A 0.9300 . ?
C13 C16 1.433(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.367(15) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.335(15) . ?
C18 H18 0.9300 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O2 104.98(16) . . ?
O1 Mo1 O3 161.97(12) . . ?
O1 Mo1 O4 100.85(14) . . ?
O1 Mo1 O5A 89.31(13) . 2_665 ?
O1 Mo1 O13 97.48(13) . . ?
O2 Mo1 O3 92.15(13) . . ?
O2 Mo1 O4 99.72(13) . . ?
O2 Mo1 O5A 165.60(12) . 2_665 ?
O2 Mo1 O13 100.24(13) . . ?
O3 Mo1 O5A 73.81(8) . 2_665 ?
O4 Mo1 O3 81.33(9) . . ?
O4 Mo1 O5A 75.44(9) . 2_665 ?
O4 Mo1 O13 148.29(10) . . ?
O13 Mo1 O3 73.54(8) . . ?
O13 Mo1 O5A 79.15(9) . 2_665 ?
O4 Mo2 O5A 75.47(9) . 2_665 ?
O4 Mo2 O7 80.62(9) . . ?
O4 Mo2 O9 148.43(9) . . ?
O5A Mo2 O7 74.29(7) 2_665 . ?
O9 Mo2 O5A 79.90(9) . 2_665 ?
O9 Mo2 O7 73.86(9) . . ?
O11 Mo2 O4 101.24(14) . . ?
O11 Mo2 O5A 88.80(12) . 2_665 ?
O11 Mo2 O7 162.05(11) . . ?
O11 Mo2 O9 97.65(13) . . ?
O11 Mo2 O12 105.62(14) . . ?
O12 Mo2 O4 98.41(12) . . ?
O12 Mo2 O5A 165.29(11) . 2_665 ?
O12 Mo2 O7 91.64(12) . . ?
O12 Mo2 O9 100.57(13) . . ?
O3 Mo3 O7 75.86(8) 2_665 . ?
O8 Mo3 O3 90.22(10) . 2_665 ?
O8 Mo3 O7 164.65(10) . . ?
O8 Mo3 O9 96.19(13) . . ?
O8 Mo3 O10 105.41(12) . . ?
O8 Mo3 O13 101.04(13) . 2_665 ?
O9 Mo3 O3 81.96(9) . 2_665 ?
O9 Mo3 O7 75.75(9) . . ?
O10 Mo3 O3 163.62(10) . 2_665 ?
O10 Mo3 O7 89.08(10) . . ?
O10 Mo3 O9 100.79(12) . . ?
O10 Mo3 O13 96.21(11) . 2_665 ?
O13 Mo3 O3 75.61(9) 2_665 2_665 ?
O13 Mo3 O7 81.99(9) 2_665 . ?
O13 Mo3 O9 151.60(10) 2_665 . ?
O3 As1 O7 109.78(10) . . ?
O5A As1 O3 110.16(11) . . ?
O5A As1 O7 110.24(11) . . ?
O6 As1 O3 109.42(12) . . ?
O6 As1 O5A 108.66(12) . . ?
O6 As1 O7 108.57(12) . . ?
O3 As1A O4 84.8(2) . . ?
O3 As1A O7 100.3(3) . . ?
O5 As1A O3 121.9(14) . . ?
O5 As1A O4 73.9(13) . . ?
O5 As1A O7 128.2(15) . . ?
O6 As1A O3 103.2(3) . . ?
O6 As1A O4 171.5(3) . . ?
O6 As1A O5 99.1(13) . . ?
O6 As1A O7 98.8(3) . . ?
O7 As1A O4 82.4(2) . . ?
N1 Cu1 O10 95.49(10) . . ?
N1 Cu1 N2 97.24(11) . . ?
N1 Cu1 N4 82.05(12) . . ?
N2 Cu1 O10 92.75(11) . . ?
N2 Cu1 N4 174.53(13) . . ?
N3 Cu1 O10 96.71(11) . . ?
N3 Cu1 N1 167.80(12) . . ?
N3 Cu1 N2 82.30(11) . . ?
N3 Cu1 N4 97.24(12) . . ?
N4 Cu1 O10 92.71(12) . . ?
Cl1 Cu2 N9 174.0(3) . . ?
O6 Cu2 Cl1 95.13(13) . . ?
O6 Cu2 N9 90.9(3) . . ?
O6 Cu2 N10 170.3(6) . . ?
N10 Cu2 Cl1 93.0(5) . . ?
N10 Cu2 N9 81.1(6) . . ?
Mo3 O3 Mo1 89.71(8) 2_665 . ?
As1 O3 Mo1 130.30(12) . . ?
As1 O3 Mo3 130.34(12) . 2_665 ?
As1A O3 Mo1 97.05(19) . . ?
As1A O3 Mo3 171.9(2) . 2_665 ?
Mo1 O4 Mo2 117.49(12) . . ?
Mo1 O4 As1A 95.19(17) . . ?
Mo2 O4 As1A 98.70(18) . . ?
Mo2 O5A Mo1 87.22(7) 2_665 2_665 ?
As1 O5A Mo1 131.16(12) . 2_665 ?
As1 O5A Mo2 130.62(12) . 2_665 ?
As1 O6 Cu2 146.82(17) . . ?
Mo3 O7 Mo2 89.41(7) . . ?
As1 O7 Mo2 130.13(12) . . ?
As1 O7 Mo3 129.38(12) . . ?
As1A O7 Mo2 97.64(19) . . ?
As1A O7 Mo3 172.9(2) . . ?
Mo3 O9 Mo2 117.36(11) . . ?
Mo3 O10 Cu1 134.41(13) . . ?
Mo3 O13 Mo1 117.00(11) 2_665 . ?
C1 N1 Cu1 112.3(2) . . ?
C1 N1 C3 105.7(3) . . ?
C3 N1 Cu1 141.4(2) . . ?
C10 N2 Cu1 111.6(2) . . ?
C10 N2 C11 105.4(3) . . ?
C11 N2 Cu1 142.9(2) . . ?
C7 N3 Cu1 112.2(2) . . ?
C7 N3 C9 105.8(3) . . ?
C9 N3 Cu1 142.0(2) . . ?
C4 N4 Cu1 111.7(2) . . ?
C4 N4 C5 106.0(3) . . ?
C5 N4 Cu1 142.2(3) . . ?
C10 N5 H5 126.1 . . ?
C10 N5 C12 107.8(3) . . ?
C12 N5 H5 126.1 . . ?
C7 N6 H6 126.5 . . ?
C7 N6 C8 107.0(3) . . ?
C8 N6 H6 126.5 . . ?
C4 N7 H7 126.4 . . ?
C4 N7 C6 107.2(3) . . ?
C6 N7 H7 126.4 . . ?
C1 N8 H8 126.2 . . ?
C1 N8 C2 107.6(3) . . ?
C2 N8 H8 126.2 . . ?
C16 N9 Cu2 113.2(9) . . ?
C16 N9 C18 110.1(15) . . ?
C18 N9 Cu2 136.7(11) . . ?
C13 N10 Cu2 116.6(11) . . ?
C13 N10 C14 102.3(16) . . ?
C14 N10 Cu2 141.0(15) . . ?
C13 N11 H11 128.6 . . ?
C13 N11 C15 102.8(14) . . ?
C15 N11 H11 128.6 . . ?
C16 N12 H12 124.8 . . ?
C16 N12 C17 110.4(16) . . ?
C17 N12 H12 124.8 . . ?
N1 C1 N8 111.1(3) . . ?
N1 C1 C4 116.4(3) . . ?
N8 C1 C4 132.4(3) . . ?
N8 C2 H2 126.8 . . ?
C3 C2 N8 106.5(3) . . ?
C3 C2 H2 126.8 . . ?
N1 C3 H3 125.4 . . ?
C2 C3 N1 109.1(3) . . ?
C2 C3 H3 125.4 . . ?
N4 C4 N7 111.1(3) . . ?
N4 C4 C1 117.4(3) . . ?
N7 C4 C1 131.5(3) . . ?
N4 C5 H5A 125.6 . . ?
C6 C5 N4 108.8(4) . . ?
C6 C5 H5A 125.6 . . ?
N7 C6 H6A 126.6 . . ?
C5 C6 N7 106.8(4) . . ?
C5 C6 H6A 126.6 . . ?
N3 C7 N6 111.1(3) . . ?
N3 C7 C10 116.9(3) . . ?
N6 C7 C10 132.0(3) . . ?
N6 C8 H8A 126.4 . . ?
C9 C8 N6 107.3(3) . . ?
C9 C8 H8A 126.4 . . ?
N3 C9 H9 125.6 . . ?
C8 C9 N3 108.9(3) . . ?
C8 C9 H9 125.6 . . ?
N2 C10 N5 111.0(3) . . ?
N2 C10 C7 116.8(3) . . ?
N5 C10 C7 132.2(3) . . ?
N2 C11 H11A 125.5 . . ?
C12 C11 N2 108.9(3) . . ?
C12 C11 H11A 125.5 . . ?
N5 C12 H12A 126.6 . . ?
C11 C12 N5 106.8(3) . . ?
C11 C12 H12A 126.6 . . ?
N10 C13 C16 112.4(12) . . ?
N11 C13 N10 116.7(16) . . ?
N11 C13 C16 130.8(12) . . ?
N10 C14 H14 125.6 . . ?
C15 C14 N10 108.8(16) . . ?
C15 C14 H14 125.6 . . ?
N11 C15 H15 125.4 . . ?
C14 C15 N11 109.3(14) . . ?
C14 C15 H15 125.4 . . ?
N9 C16 N12 105.6(15) . . ?
N9 C16 C13 116.7(11) . . ?
N12 C16 C13 137.6(12) . . ?
N12 C17 H17 126.7 . . ?
C18 C17 N12 106.7(14) . . ?
C18 C17 H17 126.7 . . ?
N9 C18 H18 126.4 . . ?
C17 C18 N9 107.2(15) . . ?
C17 C18 H18 126.4 . . ?
H14A O14 H14B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
