# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_j
_database_code_depnum_ccdc_archive 'CCDC 1875448'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'2(Al H6 Mo6 O24), 2(C4 H22 Al Cu Mo6 N4 O24), 4(C4 H16 Cu N4), 47(H2 O)'
_chemical_formula_sum            'C24 H214 Al4 Cu6 Mo24 N24 O143'
_chemical_formula_weight         5919.90
_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'
Al Al 0.0645 0.0514 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.5506(15)
_cell_length_b                   13.4067(7)
_cell_length_c                   22.7853(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.3780(10)
_cell_angle_gamma                90
_cell_volume                     8326.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.316
_cell_measurement_theta_min      2.171
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30337
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_min         1.693
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                8602
_reflns_number_total             10389
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.000257(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10389
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+16.1436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O18-H18 = O23-H23 = O22-H22
 0.85 with sigma of 0.02
 H12-O12 = H10-O10 = H11-O11
 0.85 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N4, N5, C3, C3A, C4, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H4BC)=Sof(H4BD)=Sof(H5BC)=Sof(H5BD)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=
 Sof(H4AC)=Sof(H4AD)=1-FVAR(1)
 Sof(H4AA)=Sof(H4AB)=Sof(H5AA)=Sof(H5AB)=Sof(C3)=Sof(H3C)=Sof(H3D)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=FVAR(1)
 Fixed Sof: O12W(0.25) H12A(0.25) H12B(0.25)
5.a Riding coordinates:
 O3W(H3WA,H3WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O10W(H10W),
 O12W(H12A,H12B), O13W(H13A,H13B)
5.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O9W(H9WA,
 H9WB), O11W(H11A,H11B)
5.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C1(H1C,H1D), C2(H2C,H2D), N3(H3A,H3B), N4(H4AA,
 H4AB), N4(H4BC,H4BD), N5(H5AA,H5AB), N5(H5BC,H5BD), N6(H6A,H6B), C3(H3C,H3D),
 C3A(H3AA,H3AB), C4(H4A,H4B), C4A(H4AC,H4AD), C5(H5A,H5B), C6(H6C,H6D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.73291(2) 0.79362(2) 0.35579(2) 0.01963(6) Uani 1 1 d . . . . .
Mo2 Mo 0.78273(2) 0.96889(2) 0.44902(2) 0.02153(6) Uani 1 1 d . . . . .
Mo3 Mo 0.69950(2) 0.57697(2) 0.40671(2) 0.02011(6) Uani 1 1 d . . . . .
Al1 Al 0.750000 0.750000 0.500000 0.0142(2) Uani 1 2 d S T P . .
O1 O 0.64214(9) 0.52904(19) 0.40283(11) 0.0374(6) Uani 1 1 d . . . . .
O2 O 0.78955(8) 0.87334(16) 0.38724(9) 0.0232(5) Uani 1 1 d . . . . .
O3 O 0.72600(10) 0.51835(17) 0.35351(10) 0.0341(6) Uani 1 1 d . . . . .
O4 O 0.75751(9) 0.73516(19) 0.30052(10) 0.0341(6) Uani 1 1 d . . . . .
O5 O 0.69668(9) 0.88650(18) 0.32182(11) 0.0340(6) Uani 1 1 d . . . . .
O6 O 0.83959(10) 1.02047(19) 0.45453(11) 0.0384(6) Uani 1 1 d . . . . .
O7 O 0.76649(8) 0.99747(15) 0.52635(9) 0.0245(5) Uani 1 1 d . . . . .
O8 O 0.68128(8) 0.70255(16) 0.36778(9) 0.0222(4) Uani 1 1 d . . . . .
O9 O 0.74396(10) 1.05284(17) 0.40936(10) 0.0346(6) Uani 1 1 d . . . . .
O10 O 0.72067(7) 0.85088(15) 0.44869(9) 0.0174(4) Uani 1 1 d D . . . .
O11 O 0.76349(7) 0.68812(15) 0.42949(9) 0.0170(4) Uani 1 1 d D . . . .
O12 O 0.69414(7) 0.66550(15) 0.49143(9) 0.0171(4) Uani 1 1 d D . . . .
Mo4 Mo 1.09829(2) 0.43707(2) 0.59357(2) 0.02481(7) Uani 1 1 d . . . . .
Mo5 Mo 1.05047(2) 0.28084(2) 0.48915(2) 0.02105(6) Uani 1 1 d . . . . .
Mo6 Mo 0.95098(2) 0.34050(2) 0.39747(2) 0.02250(7) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 0.000000 0.500000 0.02890(13) Uani 1 2 d S T P . .
Al2 Al 1.000000 0.500000 0.500000 0.0147(2) Uani 1 2 d S T P . .
O13 O 1.15426(9) 0.40886(19) 0.57441(14) 0.0457(7) Uani 1 1 d . . . . .
O14 O 1.10474(11) 0.4269(2) 0.66860(12) 0.0470(7) Uani 1 1 d . . . . .
O15 O 0.94393(10) 0.3520(2) 0.32253(11) 0.0436(7) Uani 1 1 d . . . . .
O16 O 0.92657(9) 0.22756(17) 0.41117(12) 0.0386(6) Uani 1 1 d . . . . .
O17 O 1.06425(8) 0.31478(15) 0.57267(10) 0.0258(5) Uani 1 1 d . . . . .
O18 O 0.93691(7) 0.55143(15) 0.50526(9) 0.0188(4) Uani 1 1 d D . . . .
O19 O 1.02620(10) 0.16685(17) 0.49862(12) 0.0394(6) Uani 1 1 d . . . . .
O20 O 1.02071(8) 0.30973(16) 0.40961(10) 0.0248(5) Uani 1 1 d . . . . .
O21 O 1.10873(9) 0.26012(19) 0.47467(11) 0.0376(6) Uani 1 1 d . . . . .
O22 O 1.01989(7) 0.63471(14) 0.50471(9) 0.0175(4) Uani 1 1 d D . . . .
O23 O 0.97867(7) 0.50095(15) 0.41648(9) 0.0181(4) Uani 1 1 d D . . . .
O24 O 1.10360(8) 0.57935(16) 0.58546(10) 0.0262(5) Uani 1 1 d . . . . .
N1 N 0.95787(13) 0.0187(2) 0.42148(15) 0.0429(8) Uani 1 1 d . . . . .
H1A H 0.935849 -0.030068 0.415030 0.051 Uiso 1 1 calc R . . . .
H1B H 0.942052 0.076730 0.420613 0.051 Uiso 1 1 calc R . . . .
N2 N 0.94948(13) 0.0529(2) 0.54792(17) 0.0484(9) Uani 1 1 d . . . . .
H2A H 0.937497 0.110644 0.532962 0.058 Uiso 1 1 calc R . . . .
H2B H 0.924819 0.009797 0.547095 0.058 Uiso 1 1 calc R . . . .
C1 C 0.9738(2) 0.0669(4) 0.6090(2) 0.0701(15) Uani 1 1 d . . . . .
H1C H 0.949766 0.066477 0.636120 0.084 Uiso 1 1 calc R . . . .
H1D H 0.990895 0.130316 0.612705 0.084 Uiso 1 1 calc R . . . .
C2 C 0.9904(2) 0.0171(4) 0.3766(2) 0.0711(16) Uani 1 1 d . . . . .
H2C H 1.007841 0.079961 0.376528 0.085 Uiso 1 1 calc R . . . .
H2D H 0.971629 0.007127 0.337636 0.085 Uiso 1 1 calc R . . . .
Cu2 Cu 0.74934(2) 0.65619(3) 0.18525(2) 0.03147(10) Uani 1 1 d . . . . .
N3 N 0.77616(11) 0.7807(2) 0.15454(15) 0.0376(7) Uani 1 1 d . . . . .
H3A H 0.777173 0.775158 0.115818 0.045 Uiso 1 1 calc R . . . .
H3B H 0.757168 0.832448 0.160339 0.045 Uiso 1 1 calc R . . . .
N4 N 0.67925(12) 0.6934(3) 0.16045(16) 0.0478(9) Uani 1 1 d . U . . .
H4AA H 0.675953 0.759416 0.159825 0.057 Uiso 0.75(2) 1 calc R . . A 1
H4AB H 0.668722 0.669947 0.124291 0.057 Uiso 0.75(2) 1 calc R . . A 1
H4BC H 0.672428 0.749740 0.178199 0.057 Uiso 0.25(2) 1 calc R . . A 2
H4BD H 0.673468 0.702712 0.121387 0.057 Uiso 0.25(2) 1 calc R . . A 2
N5 N 0.72128(11) 0.5379(2) 0.22241(13) 0.0330(7) Uani 1 1 d . U . . .
H5AA H 0.732361 0.481968 0.207998 0.040 Uiso 0.75(2) 1 calc R . . A 1
H5AB H 0.730829 0.538685 0.261445 0.040 Uiso 0.75(2) 1 calc R . . A 1
H5BC H 0.721576 0.484463 0.199274 0.040 Uiso 0.25(2) 1 calc R . . A 2
H5BD H 0.738731 0.524432 0.257540 0.040 Uiso 0.25(2) 1 calc R . . A 2
N6 N 0.81933(11) 0.6246(2) 0.21659(13) 0.0336(7) Uani 1 1 d . . . . .
H6A H 0.824117 0.628386 0.256002 0.040 Uiso 1 1 calc R . . . .
H6B H 0.826465 0.562835 0.206259 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6507(2) 0.6494(7) 0.2038(3) 0.0392(17) Uani 0.75(2) 1 d . U . A 1
H3C H 0.615831 0.653441 0.189536 0.047 Uiso 0.75(2) 1 calc R . . A 1
H3D H 0.657455 0.683718 0.241563 0.047 Uiso 0.75(2) 1 calc R . . A 1
C3A C 0.6471(7) 0.6080(19) 0.1783(14) 0.045(6) Uani 0.25(2) 1 d . U . A 2
H3AA H 0.615160 0.633746 0.183871 0.054 Uiso 0.25(2) 1 calc R . . A 2
H3AB H 0.642327 0.558308 0.147067 0.054 Uiso 0.25(2) 1 calc R . . A 2
H10 H 0.6924(9) 0.870(3) 0.451(2) 0.068 Uiso 1 1 d DR . . . .
H11 H 0.7920(9) 0.668(3) 0.426(2) 0.068 Uiso 1 1 d DR . . . .
H12 H 0.6671(10) 0.695(3) 0.492(2) 0.068 Uiso 1 1 d DR . . . .
H18 H 0.9219(15) 0.530(3) 0.5322(16) 0.068 Uiso 1 1 d DR . . . .
H22 H 1.0369(15) 0.653(3) 0.4786(16) 0.068 Uiso 1 1 d DR . . . .
H23 H 0.9951(15) 0.528(3) 0.3933(17) 0.068 Uiso 1 1 d DR . . . .
C4 C 0.6675(3) 0.5401(7) 0.2099(4) 0.0436(18) Uani 0.75(2) 1 d . U . A 1
H4A H 0.653717 0.508303 0.241994 0.052 Uiso 0.75(2) 1 calc R . . A 1
H4B H 0.656362 0.504122 0.173543 0.052 Uiso 0.75(2) 1 calc R . . A 1
C4A C 0.6690(9) 0.5652(17) 0.2296(14) 0.038(5) Uani 0.25(2) 1 d . U . A 2
H4AC H 0.651144 0.505951 0.238099 0.046 Uiso 0.25(2) 1 calc R . . A 2
H4AD H 0.669131 0.611543 0.262298 0.046 Uiso 0.25(2) 1 calc R . . A 2
C5 C 0.85131(15) 0.6969(3) 0.1916(2) 0.0440(10) Uani 1 1 d . . . . .
H5A H 0.857348 0.674888 0.152797 0.053 Uiso 1 1 calc R . . . .
H5B H 0.882571 0.702085 0.217258 0.053 Uiso 1 1 calc R . . . .
C6 C 0.82607(14) 0.7958(3) 0.1869(2) 0.0427(9) Uani 1 1 d . . . . .
H6C H 0.824419 0.822559 0.226065 0.051 Uiso 1 1 calc R . . . .
H6D H 0.844002 0.842552 0.165597 0.051 Uiso 1 1 calc R . . . .
O1W O 1.03118(12) 0.5956(2) 0.34139(12) 0.0478(7) Uani 1 1 d . . . . .
H1WA H 1.047469 0.553317 0.324397 0.072 Uiso 1 1 d G . . . .
H1WB H 1.016158 0.630084 0.313130 0.072 Uiso 1 1 d G . . . .
O2W O 1.11147(11) 0.1530(2) 0.63568(16) 0.0528(8) Uani 1 1 d . . . . .
H2WA H 1.100018 0.210544 0.626046 0.079 Uiso 1 1 d G . . . .
H2WB H 1.141638 0.156962 0.631903 0.079 Uiso 1 1 d G . . . .
O3W O 1.07503(12) 0.7166(2) 0.43302(13) 0.0575(8) Uani 1 1 d . . . . .
H3WA H 1.105311 0.730273 0.442821 0.086 Uiso 1 1 d R . . . .
H3WB H 1.069861 0.690023 0.399211 0.086 Uiso 1 1 d R . . . .
O4W O 0.86451(13) 0.5155(3) 0.57638(15) 0.0596(9) Uani 1 1 d . . . . .
H4WA H 0.867936 0.518893 0.614018 0.089 Uiso 1 1 d G . . . .
H4WB H 0.863089 0.454754 0.565757 0.089 Uiso 1 1 d G . . . .
O5W O 0.90979(14) 0.4757(3) 0.21496(15) 0.0639(9) Uani 1 1 d . . . . .
H5WA H 0.917163 0.481176 0.252329 0.096 Uiso 1 1 d G . . . .
H5WB H 0.919089 0.417354 0.207245 0.096 Uiso 1 1 d G . . . .
O6W O 1.19301(12) 0.6394(2) 0.54547(17) 0.0699(10) Uani 1 1 d . . . . .
H6WA H 1.192805 0.588250 0.525773 0.105 Uiso 1 1 d R . . . .
H6WB H 1.169085 0.622480 0.562943 0.105 Uiso 1 1 d R . . . .
O7W O 0.67373(13) 1.2820(2) 0.45931(14) 0.0638(9) Uani 1 1 d . . . . .
H7WA H 0.677619 1.341104 0.472684 0.096 Uiso 1 1 d R . . . .
H7WB H 0.679619 1.245104 0.489924 0.096 Uiso 1 1 d R . . . .
O8W O 1.07074(13) 0.1320(3) 0.74103(16) 0.0758(11) Uani 1 1 d . . . . .
H8WA H 1.069674 0.071790 0.758036 0.114 Uiso 1 1 d R . . . .
H8WB H 1.087044 0.135650 0.712236 0.114 Uiso 1 1 d R . . . .
O9W O 1.08787(14) 0.2824(4) 0.33061(16) 0.0933(15) Uani 1 1 d . . . . .
H9WA H 1.114206 0.256265 0.348132 0.140 Uiso 1 1 d G . . . .
H9WB H 1.068816 0.294924 0.355831 0.140 Uiso 1 1 d G . . . .
O10W O 1.000000 0.7293(3) 0.250000 0.0637(13) Uani 1 2 d S T P . .
H10W H 0.977380 0.768080 0.257750 0.096 Uiso 1 1 d R . . . .
O11W O 0.68674(13) 0.9040(3) 0.19823(15) 0.0673(10) Uani 1 1 d . . . . .
H11A H 0.672091 0.891066 0.227775 0.101 Uiso 1 1 d G . . . .
H11B H 0.665937 0.937521 0.174897 0.101 Uiso 1 1 d G . . . .
O12W O 1.000000 0.2127(7) 0.250000 0.070(3) Uani 0.5 2 d S T P . .
H12A H 1.004670 0.251740 0.221790 0.105 Uiso 0.25 1 d R . . . .
H12B H 1.022910 0.235040 0.273930 0.105 Uiso 0.25 1 d R . . . .
O13W O 1.0670(2) -0.0668(4) 0.7784(3) 0.149(2) Uani 1 1 d . . . . .
H13A H 1.085871 -0.061113 0.812715 0.224 Uiso 1 1 d R . . . .
H13B H 1.036801 -0.076963 0.780825 0.224 Uiso 1 1 d 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 1.940(2) . ?
Mo1 O4 1.705(2) . ?
Mo1 O5 1.709(2) . ?
Mo1 O8 1.924(2) . ?
Mo1 O10 2.322(2) . ?
Mo1 O11 2.262(2) . ?
Mo2 O2 1.933(2) . ?
Mo2 O6 1.700(2) . ?
Mo2 O7 1.919(2) . ?
Mo2 O9 1.715(2) . ?
Mo2 O10 2.329(2) . ?
Mo2 O12 2.289(2) 7_666 ?
Mo3 O1 1.696(2) . ?
Mo3 O3 1.696(2) . ?
Mo3 O7 1.945(2) 7_666 ?
Mo3 O8 1.935(2) . ?
Mo3 O11 2.309(2) . ?
Mo3 O12 2.289(2) . ?
Al1 O10 1.8905(19) . ?
Al1 O10 1.8904(19) 7_666 ?
Al1 O11 1.893(2) 7_666 ?
Al1 O11 1.893(2) . ?
Al1 O12 1.898(2) 7_666 ?
Al1 O12 1.898(2) . ?
O10 H10 0.830(19) . ?
O11 H11 0.846(19) . ?
O12 H12 0.842(19) . ?
Mo4 O13 1.705(3) . ?
Mo4 O14 1.698(3) . ?
Mo4 O17 1.914(2) . ?
Mo4 O18 2.323(2) 5_766 ?
Mo4 O23 2.258(2) 5_766 ?
Mo4 O24 1.924(2) . ?
Mo5 O17 1.940(2) . ?
Mo5 O18 2.276(2) 5_766 ?
Mo5 O19 1.694(2) . ?
Mo5 O20 1.917(2) . ?
Mo5 O21 1.708(2) . ?
Mo5 O22 2.267(2) 5_766 ?
Mo6 O15 1.697(3) . ?
Mo6 O16 1.704(2) . ?
Mo6 O20 1.945(2) . ?
Mo6 O22 2.281(2) 5_766 ?
Mo6 O23 2.302(2) . ?
Mo6 O24 1.933(2) 5_766 ?
Cu1 O19 2.352(2) . ?
Cu1 O19 2.352(2) 5_756 ?
Cu1 N1 2.001(3) . ?
Cu1 N1 2.002(3) 5_756 ?
Cu1 N2 2.018(3) 5_756 ?
Cu1 N2 2.019(3) . ?
Al2 O18 1.890(2) 5_766 ?
Al2 O18 1.890(2) . ?
Al2 O22 1.886(2) . ?
Al2 O22 1.8858(19) 5_766 ?
Al2 O23 1.908(2) . ?
Al2 O23 1.908(2) 5_766 ?
O18 H18 0.841(19) . ?
O22 H22 0.844(19) . ?
O23 H23 0.830(19) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.455(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C1 1.466(6) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.500(7) 5_756 ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
Cu2 N3 1.994(3) . ?
Cu2 N4 1.995(3) . ?
Cu2 N5 2.005(3) . ?
Cu2 N6 2.002(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C6 1.476(5) . ?
N4 H4AA 0.8900 . ?
N4 H4AB 0.8900 . ?
N4 H4BC 0.8900 . ?
N4 H4BD 0.8900 . ?
N4 C3 1.471(7) . ?
N4 C3A 1.539(19) . ?
N5 H5AA 0.8900 . ?
N5 H5AB 0.8900 . ?
N5 H5BC 0.8900 . ?
N5 H5BD 0.8900 . ?
N5 C4 1.467(10) . ?
N5 C4A 1.52(3) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C5 1.478(5) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.538(15) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.36(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4A H4AC 0.9700 . ?
C4A H4AD 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.494(5) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
O1W H1WA 0.8504 . ?
O1W H1WB 0.8497 . ?
O2W H2WA 0.8497 . ?
O2W H2WB 0.8497 . ?
O3W H3WA 0.8514 . ?
O3W H3WB 0.8421 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8490 . ?
O5W H5WA 0.8493 . ?
O5W H5WB 0.8493 . ?
O6W H6WA 0.8190 . ?
O6W H6WB 0.8491 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8512 . ?
O8W H8WA 0.8983 . ?
O8W H8WB 0.8486 . ?
O9W H9WA 0.8509 . ?
O9W H9WB 0.8497 . ?
O10W H10W 0.8499 . ?
O10W H10W 0.8500 2_755 ?
O11W H11A 0.8517 . ?
O11W H11B 0.8507 . ?
O12W H12A 0.8528 2_755 ?
O12W H12A 0.8528 . ?
O12W H12B 0.8276 2_755 ?
O12W H12B 0.8275 . ?
O13W H13A 0.8768 . ?
O13W H13B 0.8523 . ?

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 O10 72.36(8) . . ?
O2 Mo1 O11 82.98(8) . . ?
O4 Mo1 O2 98.11(10) . . ?
O4 Mo1 O5 105.62(12) . . ?
O4 Mo1 O8 101.24(11) . . ?
O4 Mo1 O10 162.04(10) . . ?
O4 Mo1 O11 96.64(10) . . ?
O5 Mo1 O2 98.69(11) . . ?
O5 Mo1 O8 97.56(11) . . ?
O5 Mo1 O10 91.10(10) . . ?
O5 Mo1 O11 157.14(10) . . ?
O8 Mo1 O2 150.28(9) . . ?
O8 Mo1 O10 82.63(8) . . ?
O8 Mo1 O11 72.60(8) . . ?
O11 Mo1 O10 67.53(7) . . ?
O2 Mo2 O10 72.34(8) . . ?
O2 Mo2 O12 82.06(8) . 7_666 ?
O6 Mo2 O2 97.88(11) . . ?
O6 Mo2 O7 100.75(11) . . ?
O6 Mo2 O9 105.56(13) . . ?
O6 Mo2 O10 160.87(10) . . ?
O6 Mo2 O12 95.88(10) . 7_666 ?
O7 Mo2 O2 149.51(9) . . ?
O7 Mo2 O10 82.49(8) . . ?
O7 Mo2 O12 72.24(8) . 7_666 ?
O9 Mo2 O2 99.81(10) . . ?
O9 Mo2 O7 98.17(10) . . ?
O9 Mo2 O10 92.49(10) . . ?
O9 Mo2 O12 157.93(10) . 7_666 ?
O12 Mo2 O10 66.93(7) 7_666 . ?
O1 Mo3 O3 106.38(12) . . ?
O1 Mo3 O7 100.67(11) . 7_666 ?
O1 Mo3 O8 97.37(11) . . ?
O1 Mo3 O11 158.62(10) . . ?
O1 Mo3 O12 93.80(10) . . ?
O3 Mo3 O7 96.56(10) . 7_666 ?
O3 Mo3 O8 100.69(10) . . ?
O3 Mo3 O11 93.76(10) . . ?
O3 Mo3 O12 158.45(10) . . ?
O7 Mo3 O11 83.68(8) 7_666 . ?
O7 Mo3 O12 71.80(8) 7_666 . ?
O8 Mo3 O7 150.34(9) . 7_666 ?
O8 Mo3 O11 71.34(8) . . ?
O8 Mo3 O12 83.74(8) . . ?
O12 Mo3 O11 67.46(7) . . ?
O10 Al1 O10 180.0 7_666 . ?
O10 Al1 O11 95.29(9) . 7_666 ?
O10 Al1 O11 84.71(9) 7_666 7_666 ?
O10 Al1 O11 95.29(9) 7_666 . ?
O10 Al1 O11 84.71(9) . . ?
O10 Al1 O12 95.52(9) . . ?
O10 Al1 O12 95.52(9) 7_666 7_666 ?
O10 Al1 O12 84.48(9) . 7_666 ?
O10 Al1 O12 84.48(9) 7_666 . ?
O11 Al1 O11 180.00(6) . 7_666 ?
O11 Al1 O12 95.30(9) 7_666 . ?
O11 Al1 O12 95.30(9) . 7_666 ?
O11 Al1 O12 84.70(9) 7_666 7_666 ?
O11 Al1 O12 84.70(9) . . ?
O12 Al1 O12 180.00(9) . 7_666 ?
Mo2 O2 Mo1 118.41(11) . . ?
Mo2 O7 Mo3 117.87(11) . 7_666 ?
Mo1 O8 Mo3 118.00(10) . . ?
Mo1 O10 Mo2 91.34(7) . . ?
Mo1 O10 H10 115(3) . . ?
Mo2 O10 H10 119(3) . . ?
Al1 O10 Mo1 102.79(8) . . ?
Al1 O10 Mo2 103.68(9) . . ?
Al1 O10 H10 120(3) . . ?
Mo1 O11 Mo3 92.70(7) . . ?
Mo1 O11 H11 113(3) . . ?
Mo3 O11 H11 117(3) . . ?
Al1 O11 Mo1 104.96(9) . . ?
Al1 O11 Mo3 103.64(9) . . ?
Al1 O11 H11 121(3) . . ?
Mo2 O12 H12 122(3) 7_666 . ?
Mo3 O12 Mo2 92.59(7) . 7_666 ?
Mo3 O12 H12 114(3) . . ?
Al1 O12 Mo2 104.90(9) . 7_666 ?
Al1 O12 Mo3 104.20(9) . . ?
Al1 O12 H12 115(3) . . ?
O13 Mo4 O17 100.07(11) . . ?
O13 Mo4 O18 91.83(11) . 5_766 ?
O13 Mo4 O23 157.91(11) . 5_766 ?
O13 Mo4 O24 96.38(11) . . ?
O14 Mo4 O13 105.91(14) . . ?
O14 Mo4 O17 99.05(12) . . ?
O14 Mo4 O18 161.54(12) . 5_766 ?
O14 Mo4 O23 95.20(11) . 5_766 ?
O14 Mo4 O24 100.25(12) . . ?
O17 Mo4 O18 72.28(8) . 5_766 ?
O17 Mo4 O23 82.60(8) . 5_766 ?
O17 Mo4 O24 150.07(9) . . ?
O23 Mo4 O18 67.91(7) 5_766 5_766 ?
O24 Mo4 O18 82.41(8) . 5_766 ?
O24 Mo4 O23 73.07(8) . 5_766 ?
O17 Mo5 O18 72.95(8) . 5_766 ?
O17 Mo5 O22 82.48(8) . 5_766 ?
O19 Mo5 O17 96.37(11) . . ?
O19 Mo5 O18 160.69(11) . 5_766 ?
O19 Mo5 O20 100.39(11) . . ?
O19 Mo5 O21 106.10(13) . . ?
O19 Mo5 O22 94.92(11) . 5_766 ?
O20 Mo5 O17 151.16(9) . . ?
O20 Mo5 O18 83.93(8) . 5_766 ?
O20 Mo5 O22 72.88(8) . 5_766 ?
O21 Mo5 O17 99.93(11) . . ?
O21 Mo5 O18 91.79(10) . 5_766 ?
O21 Mo5 O20 97.75(11) . . ?
O21 Mo5 O22 158.35(10) . 5_766 ?
O22 Mo5 O18 68.17(7) 5_766 5_766 ?
O15 Mo6 O16 105.94(13) . . ?
O15 Mo6 O20 97.37(12) . . ?
O15 Mo6 O22 160.46(11) . 5_766 ?
O15 Mo6 O23 95.20(11) . . ?
O15 Mo6 O24 99.99(11) . 5_766 ?
O16 Mo6 O20 101.16(11) . . ?
O16 Mo6 O22 92.44(10) . 5_766 ?
O16 Mo6 O23 157.61(11) . . ?
O16 Mo6 O24 96.76(11) . 5_766 ?
O20 Mo6 O22 72.08(8) . 5_766 ?
O20 Mo6 O23 83.00(8) . . ?
O22 Mo6 O23 67.68(7) 5_766 . ?
O24 Mo6 O20 150.51(9) 5_766 . ?
O24 Mo6 O22 84.01(8) 5_766 5_766 ?
O24 Mo6 O23 71.88(8) 5_766 . ?
O19 Cu1 O19 180.0 5_756 . ?
N1 Cu1 O19 89.56(11) . 5_756 ?
N1 Cu1 O19 89.56(11) 5_756 . ?
N1 Cu1 O19 90.44(11) . . ?
N1 Cu1 O19 90.44(11) 5_756 5_756 ?
N1 Cu1 N1 180.0 . 5_756 ?
N1 Cu1 N2 85.20(15) . 5_756 ?
N1 Cu1 N2 94.80(15) 5_756 5_756 ?
N1 Cu1 N2 85.20(15) 5_756 . ?
N1 Cu1 N2 94.80(15) . . ?
N2 Cu1 O19 84.85(12) 5_756 5_756 ?
N2 Cu1 O19 84.85(12) . . ?
N2 Cu1 O19 95.15(12) . 5_756 ?
N2 Cu1 O19 95.15(12) 5_756 . ?
N2 Cu1 N2 180.00(18) 5_756 . ?
O18 Al2 O18 180.00(12) 5_766 . ?
O18 Al2 O23 95.26(9) . 5_766 ?
O18 Al2 O23 95.26(9) 5_766 . ?
O18 Al2 O23 84.74(9) . . ?
O18 Al2 O23 84.74(9) 5_766 5_766 ?
O22 Al2 O18 95.21(9) . 5_766 ?
O22 Al2 O18 84.79(9) . . ?
O22 Al2 O18 95.21(9) 5_766 . ?
O22 Al2 O18 84.79(9) 5_766 5_766 ?
O22 Al2 O22 180.0 . 5_766 ?
O22 Al2 O23 84.55(9) 5_766 . ?
O22 Al2 O23 95.45(9) 5_766 5_766 ?
O22 Al2 O23 95.45(9) . . ?
O22 Al2 O23 84.54(9) . 5_766 ?
O23 Al2 O23 180.0 5_766 . ?
Mo4 O17 Mo5 117.63(11) . . ?
Mo4 O18 H18 123(3) 5_766 . ?
Mo5 O18 Mo4 91.58(7) 5_766 5_766 ?
Mo5 O18 H18 113(3) 5_766 . ?
Al2 O18 Mo4 102.75(9) . 5_766 ?
Al2 O18 Mo5 103.27(9) . 5_766 ?
Al2 O18 H18 118(3) . . ?
Mo5 O19 Cu1 170.74(17) . . ?
Mo5 O20 Mo6 117.06(11) . . ?
Mo5 O22 Mo6 92.82(8) 5_766 5_766 ?
Mo5 O22 H22 118(3) 5_766 . ?
Mo6 O22 H22 120(3) 5_766 . ?
Al2 O22 Mo5 103.77(9) . 5_766 ?
Al2 O22 Mo6 104.66(9) . 5_766 ?
Al2 O22 H22 115(3) . . ?
Mo4 O23 Mo6 92.54(7) 5_766 . ?
Mo4 O23 H23 111(3) 5_766 . ?
Mo6 O23 H23 119(3) . . ?
Al2 O23 Mo4 104.59(9) . 5_766 ?
Al2 O23 Mo6 103.11(9) . . ?
Al2 O23 H23 121(3) . . ?
Mo4 O24 Mo6 117.35(11) . 5_766 ?
Cu1 N1 H1A 110.4 . . ?
Cu1 N1 H1B 110.4 . . ?
H1A N1 H1B 108.6 . . ?
C2 N1 Cu1 106.8(3) . . ?
C2 N1 H1A 110.4 . . ?
C2 N1 H1B 110.4 . . ?
Cu1 N2 H2A 110.2 . . ?
Cu1 N2 H2B 110.2 . . ?
H2A N2 H2B 108.5 . . ?
C1 N2 Cu1 107.6(3) . . ?
C1 N2 H2A 110.2 . . ?
C1 N2 H2B 110.2 . . ?
N2 C1 H1C 110.1 . . ?
N2 C1 H1D 110.1 . . ?
N2 C1 C2 107.9(4) . 5_756 ?
H1C C1 H1D 108.4 . . ?
C2 C1 H1C 110.1 5_756 . ?
C2 C1 H1D 110.1 5_756 . ?
N1 C2 C1 108.1(4) . 5_756 ?
N1 C2 H2C 110.1 . . ?
N1 C2 H2D 110.1 . . ?
C1 C2 H2C 110.1 5_756 . ?
C1 C2 H2D 110.1 5_756 . ?
H2C C2 H2D 108.4 . . ?
N3 Cu2 N4 94.83(13) . . ?
N3 Cu2 N5 174.95(13) . . ?
N3 Cu2 N6 85.16(13) . . ?
N4 Cu2 N5 84.29(13) . . ?
N4 Cu2 N6 175.22(15) . . ?
N6 Cu2 N5 95.30(12) . . ?
Cu2 N3 H3A 110.1 . . ?
Cu2 N3 H3B 110.1 . . ?
H3A N3 H3B 108.5 . . ?
C6 N3 Cu2 107.8(2) . . ?
C6 N3 H3A 110.1 . . ?
C6 N3 H3B 110.1 . . ?
Cu2 N4 H4AA 110.2 . . ?
Cu2 N4 H4AB 110.2 . . ?
Cu2 N4 H4BC 110.1 . . ?
Cu2 N4 H4BD 110.1 . . ?
H4AA N4 H4AB 108.5 . . ?
H4BC N4 H4BD 108.4 . . ?
C3 N4 Cu2 107.4(3) . . ?
C3 N4 H4AA 110.2 . . ?
C3 N4 H4AB 110.2 . . ?
C3A N4 Cu2 108.1(7) . . ?
C3A N4 H4BC 110.1 . . ?
C3A N4 H4BD 110.1 . . ?
Cu2 N5 H5AA 109.7 . . ?
Cu2 N5 H5AB 109.7 . . ?
Cu2 N5 H5BC 110.4 . . ?
Cu2 N5 H5BD 110.4 . . ?
H5AA N5 H5AB 108.2 . . ?
H5BC N5 H5BD 108.6 . . ?
C4 N5 Cu2 110.0(4) . . ?
C4 N5 H5AA 109.7 . . ?
C4 N5 H5AB 109.7 . . ?
C4A N5 Cu2 106.5(9) . . ?
C4A N5 H5BC 110.4 . . ?
C4A N5 H5BD 110.4 . . ?
Cu2 N6 H6A 109.9 . . ?
Cu2 N6 H6B 109.9 . . ?
H6A N6 H6B 108.3 . . ?
C5 N6 Cu2 108.7(2) . . ?
C5 N6 H6A 109.9 . . ?
C5 N6 H6B 109.9 . . ?
N4 C3 H3C 110.7 . . ?
N4 C3 H3D 110.7 . . ?
N4 C3 C4 105.0(7) . . ?
H3C C3 H3D 108.8 . . ?
C4 C3 H3C 110.7 . . ?
C4 C3 H3D 110.7 . . ?
N4 C3A H3AA 109.7 . . ?
N4 C3A H3AB 109.7 . . ?
H3AA C3A H3AB 108.2 . . ?
C4A C3A N4 110(2) . . ?
C4A C3A H3AA 109.7 . . ?
C4A C3A H3AB 109.7 . . ?
N5 C4 C3 108.6(7) . . ?
N5 C4 H4A 110.0 . . ?
N5 C4 H4B 110.0 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.3 . . ?
N5 C4A H4AC 110.0 . . ?
N5 C4A H4AD 110.0 . . ?
C3A C4A N5 109(2) . . ?
C3A C4A H4AC 110.0 . . ?
C3A C4A H4AD 110.0 . . ?
H4AC C4A H4AD 108.3 . . ?
N6 C5 H5A 110.0 . . ?
N6 C5 H5B 110.0 . . ?
N6 C5 C6 108.3(3) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N3 C6 C5 107.7(3) . . ?
N3 C6 H6C 110.2 . . ?
N3 C6 H6D 110.2 . . ?
C5 C6 H6C 110.2 . . ?
C5 C6 H6D 110.2 . . ?
H6C C6 H6D 108.5 . . ?
H1WA O1W H1WB 104.4 . . ?
H2WA O2W H2WB 104.4 . . ?
H3WA O3W H3WB 111.1 . . ?
H4WA O4W H4WB 109.4 . . ?
H5WA O5W H5WB 104.6 . . ?
H6WA O6W H6WB 95.1 . . ?
H7WA O7W H7WB 104.4 . . ?
H8WA O8W H8WB 116.0 . . ?
H9WA O9W H9WB 109.4 . . ?
H10W O10W H10W 104.5 . 2_755 ?
H11A O11W H11B 104.4 . . ?
H12A O12W H12A 104.4 . 2_755 ?
H12A O12W H12B 95.2 2_755 2_755 ?
H12A O12W H12B 57.7 . 2_755 ?
H12A O12W H12B 95.2 . . ?
H12B O12W H12A 57.7 . 2_755 ?
H12B O12W H12B 137.6 . 2_755 ?
H13A O13W H13B 114.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Al1 O11 Mo1 -179.38(9) 7_666 . . . ?
O10 Al1 O11 Mo1 0.62(9) . . . . ?
O10 Al1 O11 Mo3 84.02(9) 7_666 . . . ?
O10 Al1 O11 Mo3 -95.98(9) . . . . ?
O10 Al1 O12 Mo2 -179.30(9) . . . 7_666 ?
O10 Al1 O12 Mo2 0.70(9) 7_666 . . 7_666 ?
O10 Al1 O12 Mo3 84.06(9) . . . . ?
O10 Al1 O12 Mo3 -95.94(9) 7_666 . . . ?
O11 Al1 O10 Mo1 -0.60(9) . . . . ?
O11 Al1 O10 Mo1 179.40(9) 7_666 . . . ?
O11 Al1 O10 Mo2 84.82(9) 7_666 . . . ?
O11 Al1 O10 Mo2 -95.18(9) . . . . ?
O11 Al1 O12 Mo2 96.55(9) . . . 7_666 ?
O11 Al1 O12 Mo2 -83.45(9) 7_666 . . 7_666 ?
O11 Al1 O12 Mo3 179.92(8) 7_666 . . . ?
O11 Al1 O12 Mo3 -0.08(8) . . . . ?
O12 Al1 O10 Mo1 95.27(9) 7_666 . . . ?
O12 Al1 O10 Mo1 -84.73(9) . . . . ?
O12 Al1 O10 Mo2 -179.32(9) . . . . ?
O12 Al1 O10 Mo2 0.68(9) 7_666 . . . ?
O12 Al1 O11 Mo1 96.68(9) . . . . ?
O12 Al1 O11 Mo1 -83.32(9) 7_666 . . . ?
O12 Al1 O11 Mo3 0.08(8) . . . . ?
O12 Al1 O11 Mo3 -179.92(8) 7_666 . . . ?
Cu1 N1 C2 C1 43.8(4) . . . 5_756 ?
Cu1 N2 C1 C2 -37.4(5) . . . 5_756 ?
O18 Al2 O22 Mo5 179.50(9) 5_766 . . 5_766 ?
O18 Al2 O22 Mo5 -0.50(9) . . . 5_766 ?
O18 Al2 O22 Mo6 -83.81(9) 5_766 . . 5_766 ?
O18 Al2 O22 Mo6 96.19(9) . . . 5_766 ?
O22 Al2 O18 Mo4 95.22(9) . . . 5_766 ?
O22 Al2 O18 Mo4 -84.78(9) 5_766 . . 5_766 ?
O22 Al2 O18 Mo5 0.49(9) . . . 5_766 ?
O22 Al2 O18 Mo5 -179.51(9) 5_766 . . 5_766 ?
O23 Al2 O18 Mo4 -0.76(9) . . . 5_766 ?
O23 Al2 O18 Mo4 179.24(9) 5_766 . . 5_766 ?
O23 Al2 O18 Mo5 -95.49(9) . . . 5_766 ?
O23 Al2 O18 Mo5 84.51(9) 5_766 . . 5_766 ?
O23 Al2 O22 Mo5 83.69(9) . . . 5_766 ?
O23 Al2 O22 Mo5 -96.31(9) 5_766 . . 5_766 ?
O23 Al2 O22 Mo6 0.38(9) 5_766 . . 5_766 ?
O23 Al2 O22 Mo6 -179.62(9) . . . 5_766 ?
Cu2 N3 C6 C5 42.4(4) . . . . ?
Cu2 N4 C3 C4 -48.7(7) . . . . ?
Cu2 N4 C3A C4A 34(3) . . . . ?
Cu2 N5 C4 C3 -29.8(8) . . . . ?
Cu2 N5 C4A C3A 46(3) . . . . ?
Cu2 N6 C5 C6 35.9(4) . . . . ?
N4 C3 C4 N5 51.6(9) . . . . ?
N4 C3A C4A N5 -52(3) . . . . ?
N6 C5 C6 N3 -51.9(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_y
_database_code_depnum_ccdc_archive 'CCDC 1875451'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H24 Cr Cu Mo6 N12 O25, 5(H2 O), O'
_chemical_formula_sum            'C12 H34 Cr Cu Mo6 N12 O31'
_chemical_formula_weight         1533.69
_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'
Cr Cr 0.3209 0.6236 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2068(5)
_cell_length_b                   21.0385(13)
_cell_length_c                   24.5141(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.2050(10)
_cell_angle_gamma                90
_cell_volume                     4207.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.822
_cell_measurement_theta_min      2.558
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.582
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.428
_diffrn_reflns_theta_min         1.279
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                6185
_reflns_number_total             9606
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         9606
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      0.988
_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)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0960
_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) groups, All O(H,H) groups
2. Restrained distances
 O22-H22 = O17-H17 = O10-H10 = O23-H23 = O16-H16 = O20-H20
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: O7W(0.5) O7WA(0.5) O6W(0.5) H6WA(0.5) H6WB(0.5) O26(0.5) H26A(0.5)
 H26B(0.5)
4.a Riding coordinates:
 O5W(H5WA,H5WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O6W(H6WA,H6WB), O26(H26A,H26B)
4.b Free rotating group:
 O2W(H2WA,H2WB)
4.c Rotating group:
 O1W(H1WA,H1WB)
4.d Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C9(H9A,H9B), C10(H10A,H10B)
4.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.70711(6) 0.63115(3) 0.66399(2) 0.02674(14) Uani 1 1 d . . . . .
Mo2 Mo 0.80806(6) 0.71139(3) 0.78008(2) 0.02767(13) Uani 1 1 d . . . . .
Mo3 Mo 0.59975(6) 0.68769(3) 0.88773(2) 0.02819(14) Uani 1 1 d . . . . .
Mo4 Mo 0.18620(6) 0.50369(2) 0.76835(2) 0.02456(13) Uani 1 1 d . . . . .
Mo5 Mo 0.29396(6) 0.58283(2) 0.88243(2) 0.02286(12) Uani 1 1 d . . . . .
Mo6 Mo 0.39693(6) 0.53106(3) 0.65491(2) 0.03018(14) Uani 1 1 d . . . . .
Cu1 Cu 0.63484(8) 0.71372(3) 0.50468(3) 0.02595(18) Uani 1 1 d . . . . .
Cr1 Cr 0.49512(10) 0.60784(4) 0.77232(4) 0.0192(2) Uani 1 1 d . . . . .
O1 O 0.5846(5) 0.7668(2) 0.8978(2) 0.0540(14) Uani 1 1 d . . . . .
O1W O 0.6030(5) 0.7661(2) 0.41988(19) 0.0450(12) Uani 1 1 d . . . . .
H1WA H 0.507540 0.783390 0.415062 0.067 Uiso 1 1 d GR . . . .
H1WB H 0.601718 0.738952 0.393653 0.067 Uiso 1 1 d GR . . . .
O2 O 0.3867(5) 0.4513(2) 0.64478(19) 0.0465(13) Uani 1 1 d . . . . .
O3 O 0.3147(5) 0.5648(3) 0.59576(18) 0.0521(14) Uani 1 1 d . . . . .
O4 O 0.0912(5) 0.5937(2) 0.88724(18) 0.0366(11) Uani 1 1 d . . . . .
O5 O 0.8005(5) 0.7910(2) 0.7889(2) 0.0443(12) Uani 1 1 d . . . . .
O5W O 0.6468(8) 0.4261(3) 0.7843(3) 0.107(3) Uani 1 1 d . . . . .
H5WA H 0.624470 0.390297 0.798767 0.161 Uiso 1 1 d R . . . .
H5WB H 0.709230 0.441317 0.812317 0.161 Uiso 1 1 d R . . . .
O6 O 0.6719(5) 0.6567(2) 0.94958(17) 0.0488(13) Uani 1 1 d . . . . .
O7 O 0.7197(5) 0.70965(19) 0.70365(16) 0.0289(10) Uani 1 1 d . . . . .
O8 O 0.6396(5) 0.6600(2) 0.60065(17) 0.0369(11) Uani 1 1 d . . . . .
O9 O 0.1906(5) 0.4254(2) 0.75303(19) 0.0395(11) Uani 1 1 d . . . . .
O10 O 0.5447(4) 0.58871(18) 0.85074(15) 0.0217(9) Uani 1 1 d D . . . .
H10 H 0.618(5) 0.562(2) 0.859(2) 0.033 Uiso 1 1 d DR . . . .
O11 O 1.0089(5) 0.6940(2) 0.77418(17) 0.0360(11) Uani 1 1 d . . . . .
O12 O 0.9113(5) 0.6139(2) 0.66131(17) 0.0379(11) Uani 1 1 d . . . . .
O13 O 0.3703(5) 0.5534(2) 0.94469(16) 0.0341(10) Uani 1 1 d . . . . .
O14 O 0.6254(4) 0.54493(19) 0.65687(15) 0.0274(9) Uani 1 1 d . . . . .
O15 O 0.3643(4) 0.66920(18) 0.88822(17) 0.0274(10) Uani 1 1 d . . . . .
O16 O 0.5393(4) 0.69611(18) 0.79491(16) 0.0239(9) Uani 1 1 d D . . . .
H16 H 0.476(6) 0.725(2) 0.780(2) 0.036 Uiso 1 1 d DR . . . .
O17 O 0.7258(4) 0.60869(18) 0.75636(16) 0.0229(9) Uani 1 1 d D . . . .
H17 H 0.782(6) 0.5766(18) 0.766(2) 0.034 Uiso 1 1 d DR . . . .
O18 O 0.2807(5) 0.50261(18) 0.84163(16) 0.0269(9) Uani 1 1 d . . . . .
O19 O -0.0154(5) 0.52207(19) 0.77289(17) 0.0328(10) Uani 1 1 d . . . . .
O20 O 0.4482(4) 0.62765(19) 0.69387(16) 0.0247(9) Uani 1 1 d D . . . .
H20 H 0.380(6) 0.658(2) 0.689(3) 0.037 Uiso 1 1 d DR . . . .
O21 O 0.8021(4) 0.6823(2) 0.85424(16) 0.0318(10) Uani 1 1 d . . . . .
O22 O 0.4439(4) 0.51944(18) 0.74760(15) 0.0224(9) Uani 1 1 d D . . . .
H22 H 0.507(6) 0.493(2) 0.764(2) 0.034 Uiso 1 1 d DR . . . .
O23 O 0.2655(4) 0.60629(19) 0.78977(16) 0.0232(9) Uani 1 1 d D . . . .
H23 H 0.194(5) 0.633(2) 0.781(2) 0.035 Uiso 1 1 d DR . . . .
O24 O 0.1801(5) 0.5397(2) 0.69050(15) 0.0304(10) Uani 1 1 d . . . . .
N1 N -0.1722(6) 0.6637(2) 0.4861(2) 0.0280(12) Uani 1 1 d . . . . .
N2 N 0.0346(7) 0.5957(3) 0.4976(3) 0.0567(18) Uani 1 1 d . . . . .
N3 N -0.0341(6) 0.5944(3) 0.4453(2) 0.0368(14) Uani 1 1 d . . . . .
N4 N 0.3072(5) 0.5933(2) 0.4187(2) 0.0264(12) Uani 1 1 d . . . . .
N5 N 0.3768(6) 0.5488(2) 0.4541(2) 0.0314(12) Uani 1 1 d . . . . .
N6 N 0.4918(5) 0.6440(2) 0.4716(2) 0.0260(11) Uani 1 1 d . . . . .
N7 N 0.7803(6) 0.7796(2) 0.5458(2) 0.0257(11) Uani 1 1 d . . . . .
N8 N 0.8871(6) 0.8437(3) 0.6130(2) 0.0379(14) Uani 1 1 d . . . . .
N9 N 0.9476(5) 0.8578(2) 0.5650(2) 0.0266(11) Uani 1 1 d . . . . .
N10 N 1.4403(6) 0.7580(2) 0.5301(2) 0.0282(12) Uani 1 1 d . . . . .
N11 N 1.2296(7) 0.7688(2) 0.5792(2) 0.0392(14) Uani 1 1 d . . . . .
N12 N 1.2984(6) 0.8263(2) 0.5701(2) 0.0270(12) Uani 1 1 d . . . . .
C1 C -0.0507(8) 0.6381(4) 0.5217(3) 0.0463(19) Uani 1 1 d . . . . .
H1 H -0.030683 0.649302 0.558495 0.056 Uiso 1 1 calc R . . . .
C2 C -0.1542(7) 0.6357(3) 0.4391(3) 0.0351(16) Uani 1 1 d . . . . .
H2 H -0.217779 0.644018 0.406084 0.042 Uiso 1 1 calc R . . . .
C3 C 0.0260(7) 0.5525(3) 0.4049(3) 0.0411(18) Uani 1 1 d . . . . .
H3A H -0.063131 0.543839 0.376616 0.049 Uiso 1 1 calc R . . . .
H3B H 0.057644 0.512475 0.422617 0.049 Uiso 1 1 calc R . . . .
C4 C 0.1699(7) 0.5778(3) 0.3779(3) 0.0373(17) Uani 1 1 d . . . . .
H4A H 0.204289 0.546152 0.352767 0.045 Uiso 1 1 calc R . . . .
H4B H 0.136616 0.615567 0.356932 0.045 Uiso 1 1 calc R . . . .
C5 C 0.3767(7) 0.6489(3) 0.4295(3) 0.0298(15) Uani 1 1 d . . . . .
H5 H 0.349121 0.686268 0.410407 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4862(7) 0.5818(3) 0.4851(3) 0.0301(15) Uani 1 1 d . . . . .
H6 H 0.554040 0.563937 0.513906 0.036 Uiso 1 1 calc R . . . .
C7 C 0.7854(8) 0.7969(3) 0.6000(3) 0.0340(16) Uani 1 1 d . . . . .
H7 H 0.723260 0.777485 0.624836 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8840(7) 0.8189(3) 0.5258(2) 0.0251(13) Uani 1 1 d . . . . .
H8 H 0.908603 0.819307 0.489610 0.030 Uiso 1 1 calc R . . . .
C9 C 1.0750(7) 0.9057(3) 0.5626(3) 0.0323(15) Uani 1 1 d . . . . .
H9A H 1.040501 0.944983 0.578570 0.039 Uiso 1 1 calc R . . . .
H9B H 1.090505 0.913919 0.524601 0.039 Uiso 1 1 calc R . . . .
C10 C 1.2363(7) 0.8840(3) 0.5934(3) 0.0346(16) Uani 1 1 d . . . . .
H10A H 1.316928 0.917624 0.592269 0.042 Uiso 1 1 calc R . . . .
H10B H 1.220816 0.876478 0.631485 0.042 Uiso 1 1 calc R . . . .
C11 C 1.3196(7) 0.7294(3) 0.5540(3) 0.0344(16) Uani 1 1 d . . . . .
H11 H 1.301828 0.685794 0.552718 0.041 Uiso 1 1 calc R . . . .
C12 C 1.4221(7) 0.8191(3) 0.5413(3) 0.0315(15) Uani 1 1 d . . . . .
H12 H 1.487414 0.851838 0.530333 0.038 Uiso 1 1 calc R . . . .
O2W O 0.3009(6) 0.9893(3) 0.3750(2) 0.0612(16) Uani 1 1 d . . . . .
H2WA H 0.392499 0.981330 0.363216 0.092 Uiso 1 1 d G . . . .
H2WB H 0.325231 0.999362 0.408336 0.092 Uiso 1 1 d G . . . .
O3W O 0.6210(6) 0.9571(3) 0.5224(2) 0.0624(15) Uani 1 1 d . . . . .
H3WA H 0.701268 0.952514 0.503583 0.094 Uiso 1 1 d R . . . .
H3WB H 0.513428 0.948164 0.502113 0.094 Uiso 1 1 d R . . . .
O4W O 0.1921(6) 0.7070(3) 0.6777(2) 0.084(2) Uani 1 1 d . . . . .
H4WA H 0.167095 0.736584 0.654530 0.126 Uiso 1 1 d R . . . .
H4WB H 0.115475 0.707674 0.698360 0.126 Uiso 1 1 d R . . . .
O7W O 0.8368(17) 0.7199(7) 0.2518(7) 0.072(5) Uani 0.5 1 d . . P A 1
O7WA O 0.7957(17) 0.7083(7) 0.2850(8) 0.084(6) Uani 0.5 1 d . . P B 2
O6W O 0.5538(14) 0.8477(6) 0.6936(5) 0.100(5) Uani 0.5 1 d . . P . .
H6WA H 0.483551 0.872564 0.709158 0.151 Uiso 0.5 1 d R . P . .
H6WB H 0.524471 0.817204 0.715008 0.151 Uiso 0.5 1 d R . P . .
O26 O 0.6341(18) 0.6695(6) 0.3181(6) 0.108(5) Uani 0.5 1 d . . P C 1
H26A H 0.579840 0.635142 0.313396 0.161 Uiso 0.5 1 d R . P C 1
H26B H 0.716920 0.667882 0.300096 0.161 Uiso 0.5 1 d R . P C 1


_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 O7 1.913(4) . ?
Mo1 O8 1.703(4) . ?
Mo1 O12 1.723(4) . ?
Mo1 O14 1.935(4) . ?
Mo1 O17 2.302(4) . ?
Mo1 O20 2.322(4) . ?
Mo2 O5 1.691(4) . ?
Mo2 O7 1.935(4) . ?
Mo2 O11 1.709(4) . ?
Mo2 O16 2.296(4) . ?
Mo2 O17 2.319(4) . ?
Mo2 O21 1.924(4) . ?
Mo3 O1 1.689(5) . ?
Mo3 O6 1.697(4) . ?
Mo3 O10 2.297(4) . ?
Mo3 O15 1.972(4) . ?
Mo3 O16 2.283(4) . ?
Mo3 O21 1.934(4) . ?
Mo4 O9 1.691(4) . ?
Mo4 O18 1.878(4) . ?
Mo4 O19 1.715(4) . ?
Mo4 O22 2.253(4) . ?
Mo4 O23 2.299(4) . ?
Mo4 O24 2.049(4) . ?
Mo5 O4 1.697(4) . ?
Mo5 O10 2.280(4) . ?
Mo5 O13 1.702(4) . ?
Mo5 O15 1.907(4) . ?
Mo5 O18 1.959(4) . ?
Mo5 O23 2.311(4) . ?
Mo6 O2 1.696(5) . ?
Mo6 O3 1.688(5) . ?
Mo6 O14 1.893(4) . ?
Mo6 O20 2.265(4) . ?
Mo6 O22 2.276(4) . ?
Mo6 O24 2.072(4) . ?
Cu1 O1W 2.343(4) . ?
Cu1 O8 2.607(4) . ?
Cu1 N1 1.994(5) 1_655 ?
Cu1 N6 1.995(5) . ?
Cu1 N7 2.026(5) . ?
Cu1 N10 2.006(5) 1_455 ?
Cr1 O10 1.963(4) . ?
Cr1 O16 1.961(4) . ?
Cr1 O17 1.974(4) . ?
Cr1 O20 1.965(4) . ?
Cr1 O22 1.987(4) . ?
Cr1 O23 1.977(4) . ?
O1W H1WA 0.8600 . ?
O1W H1WB 0.8598 . ?
O5W H5WA 0.8608 . ?
O5W H5WB 0.8721 . ?
O10 H10 0.83(2) . ?
O16 H16 0.85(2) . ?
O17 H17 0.837(19) . ?
O20 H20 0.84(2) . ?
O22 H22 0.83(2) . ?
O23 H23 0.828(19) . ?
N1 C1 1.362(8) . ?
N1 C2 1.318(7) . ?
N2 N3 1.344(7) . ?
N2 C1 1.312(8) . ?
N3 C2 1.310(7) . ?
N3 C3 1.451(8) . ?
N4 N5 1.359(6) . ?
N4 C4 1.460(7) . ?
N4 C5 1.317(7) . ?
N5 C6 1.311(7) . ?
N6 C5 1.325(7) . ?
N6 C6 1.352(7) . ?
N7 C7 1.374(7) . ?
N7 C8 1.319(7) . ?
N8 N9 1.357(7) . ?
N8 C7 1.307(7) . ?
N9 C8 1.326(7) . ?
N9 C9 1.457(7) . ?
N10 C11 1.345(7) . ?
N10 C12 1.326(7) . ?
N11 N12 1.363(6) . ?
N11 C11 1.308(7) . ?
N12 C10 1.457(7) . ?
N12 C12 1.306(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.511(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O2W H2WA 0.8507 . ?
O2W H2WB 0.8477 . ?
O3W H3WA 0.8498 . ?
O3W H3WB 0.9837 . ?
O4W H4WA 0.8527 . ?
O4W H4WB 0.8489 . ?
O6W H6WA 0.8946 . ?
O6W H6WB 0.8791 . ?
O26 H26A 0.8496 . ?
O26 H26B 0.8501 . ?

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
O7 Mo1 O14 148.65(16) . . ?
O7 Mo1 O17 71.53(15) . . ?
O7 Mo1 O20 82.42(15) . . ?
O8 Mo1 O7 98.63(19) . . ?
O8 Mo1 O12 105.2(2) . . ?
O8 Mo1 O14 100.17(19) . . ?
O8 Mo1 O17 161.91(17) . . ?
O8 Mo1 O20 94.62(17) . . ?
O12 Mo1 O7 101.67(19) . . ?
O12 Mo1 O14 97.33(19) . . ?
O12 Mo1 O17 91.87(17) . . ?
O12 Mo1 O20 158.78(18) . . ?
O14 Mo1 O17 83.22(15) . . ?
O14 Mo1 O20 71.27(15) . . ?
O17 Mo1 O20 69.47(13) . . ?
O5 Mo2 O7 97.3(2) . . ?
O5 Mo2 O11 105.8(2) . . ?
O5 Mo2 O16 93.97(18) . . ?
O5 Mo2 O17 160.28(17) . . ?
O5 Mo2 O21 100.9(2) . . ?
O7 Mo2 O16 83.38(15) . . ?
O7 Mo2 O17 70.79(15) . . ?
O11 Mo2 O7 100.24(18) . . ?
O11 Mo2 O16 159.16(18) . . ?
O11 Mo2 O17 92.08(17) . . ?
O11 Mo2 O21 97.76(18) . . ?
O16 Mo2 O17 69.55(13) . . ?
O21 Mo2 O7 149.74(17) . . ?
O21 Mo2 O16 71.51(15) . . ?
O21 Mo2 O17 84.49(16) . . ?
O1 Mo3 O6 105.8(3) . . ?
O1 Mo3 O10 159.5(2) . . ?
O1 Mo3 O15 96.06(19) . . ?
O1 Mo3 O16 93.3(2) . . ?
O1 Mo3 O21 101.6(2) . . ?
O6 Mo3 O10 92.24(19) . . ?
O6 Mo3 O15 99.58(19) . . ?
O6 Mo3 O16 159.6(2) . . ?
O6 Mo3 O21 97.11(19) . . ?
O15 Mo3 O10 70.89(14) . . ?
O15 Mo3 O16 85.06(15) . . ?
O16 Mo3 O10 70.39(14) . . ?
O21 Mo3 O10 85.43(15) . . ?
O21 Mo3 O15 151.38(17) . . ?
O21 Mo3 O16 71.66(15) . . ?
O9 Mo4 O18 100.6(2) . . ?
O9 Mo4 O19 106.1(2) . . ?
O9 Mo4 O22 92.88(18) . . ?
O9 Mo4 O23 162.41(17) . . ?
O9 Mo4 O24 98.76(19) . . ?
O18 Mo4 O22 85.25(15) . . ?
O18 Mo4 O23 73.46(15) . . ?
O18 Mo4 O24 149.46(16) . . ?
O19 Mo4 O18 104.01(18) . . ?
O19 Mo4 O22 156.60(17) . . ?
O19 Mo4 O23 91.43(17) . . ?
O19 Mo4 O24 92.90(18) . . ?
O22 Mo4 O23 70.35(13) . . ?
O24 Mo4 O22 70.37(14) . . ?
O24 Mo4 O23 80.99(15) . . ?
O4 Mo5 O10 160.82(18) . . ?
O4 Mo5 O13 104.8(2) . . ?
O4 Mo5 O15 99.06(18) . . ?
O4 Mo5 O18 98.68(18) . . ?
O4 Mo5 O23 92.52(17) . . ?
O10 Mo5 O23 69.66(13) . . ?
O13 Mo5 O10 93.84(17) . . ?
O13 Mo5 O15 101.57(19) . . ?
O13 Mo5 O18 98.01(18) . . ?
O13 Mo5 O23 161.24(17) . . ?
O15 Mo5 O10 72.34(15) . . ?
O15 Mo5 O18 149.16(16) . . ?
O15 Mo5 O23 82.37(16) . . ?
O18 Mo5 O10 82.83(15) . . ?
O18 Mo5 O23 71.83(15) . . ?
O2 Mo6 O14 100.9(2) . . ?
O2 Mo6 O20 162.30(19) . . ?
O2 Mo6 O22 92.31(19) . . ?
O2 Mo6 O24 96.72(19) . . ?
O3 Mo6 O2 106.3(2) . . ?
O3 Mo6 O14 105.05(19) . . ?
O3 Mo6 O20 91.4(2) . . ?
O3 Mo6 O22 155.69(19) . . ?
O3 Mo6 O24 92.48(19) . . ?
O14 Mo6 O20 73.30(15) . . ?
O14 Mo6 O22 86.03(15) . . ?
O14 Mo6 O24 150.32(16) . . ?
O20 Mo6 O22 70.83(14) . . ?
O24 Mo6 O20 82.68(15) . . ?
O24 Mo6 O22 69.49(14) . . ?
O1W Cu1 O8 173.92(15) . . ?
N1 Cu1 O1W 93.52(19) 1_655 . ?
N1 Cu1 O8 92.41(18) 1_655 . ?
N1 Cu1 N6 88.08(19) 1_655 . ?
N1 Cu1 N7 92.01(19) 1_655 . ?
N1 Cu1 N10 174.0(2) 1_655 1_455 ?
N6 Cu1 O1W 88.94(18) . . ?
N6 Cu1 O8 89.92(17) . . ?
N6 Cu1 N7 174.0(2) . . ?
N6 Cu1 N10 90.83(19) . 1_455 ?
N7 Cu1 O1W 97.07(18) . . ?
N7 Cu1 O8 84.05(17) . . ?
N10 Cu1 O1W 92.37(19) 1_455 . ?
N10 Cu1 O8 81.68(18) 1_455 . ?
N10 Cu1 N7 88.45(19) 1_455 . ?
O10 Cr1 O17 95.41(16) . . ?
O10 Cr1 O20 179.24(17) . . ?
O10 Cr1 O22 96.98(16) . . ?
O10 Cr1 O23 83.46(16) . . ?
O16 Cr1 O10 84.55(17) . . ?
O16 Cr1 O17 83.98(16) . . ?
O16 Cr1 O20 94.95(17) . . ?
O16 Cr1 O22 178.01(16) . . ?
O16 Cr1 O23 96.08(16) . . ?
O17 Cr1 O22 97.12(16) . . ?
O17 Cr1 O23 178.86(17) . . ?
O20 Cr1 O17 83.96(16) . . ?
O20 Cr1 O22 83.53(16) . . ?
O20 Cr1 O23 97.17(16) . . ?
O23 Cr1 O22 82.85(16) . . ?
Cu1 O1W H1WA 109.5 . . ?
Cu1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 103.9 . . ?
H5WA O5W H5WB 97.5 . . ?
Mo1 O7 Mo2 120.2(2) . . ?
Mo1 O8 Cu1 161.7(2) . . ?
Mo3 O10 H10 113(4) . . ?
Mo5 O10 Mo3 93.49(14) . . ?
Mo5 O10 H10 123(4) . . ?
Cr1 O10 Mo3 102.24(16) . . ?
Cr1 O10 Mo5 104.22(15) . . ?
Cr1 O10 H10 117(4) . . ?
Mo6 O14 Mo1 118.6(2) . . ?
Mo5 O15 Mo3 118.44(18) . . ?
Mo2 O16 H16 113(4) . . ?
Mo3 O16 Mo2 93.43(13) . . ?
Mo3 O16 H16 122(4) . . ?
Cr1 O16 Mo2 103.86(17) . . ?
Cr1 O16 Mo3 102.81(17) . . ?
Cr1 O16 H16 118(4) . . ?
Mo1 O17 Mo2 92.42(14) . . ?
Mo1 O17 H17 114(4) . . ?
Mo2 O17 H17 123(4) . . ?
Cr1 O17 Mo1 103.50(16) . . ?
Cr1 O17 Mo2 102.60(16) . . ?
Cr1 O17 H17 117(4) . . ?
Mo4 O18 Mo5 118.19(19) . . ?
Mo1 O20 H20 123(4) . . ?
Mo6 O20 Mo1 91.72(14) . . ?
Mo6 O20 H20 122(4) . . ?
Cr1 O20 Mo1 103.07(16) . . ?
Cr1 O20 Mo6 103.31(17) . . ?
Cr1 O20 H20 110(4) . . ?
Mo2 O21 Mo3 119.55(19) . . ?
Mo4 O22 Mo6 100.33(14) . . ?
Mo4 O22 H22 110(4) . . ?
Mo6 O22 H22 126(4) . . ?
Cr1 O22 Mo4 103.99(16) . . ?
Cr1 O22 Mo6 102.21(16) . . ?
Cr1 O22 H22 112(4) . . ?
Mo4 O23 Mo5 91.15(14) . . ?
Mo4 O23 H23 114(4) . . ?
Mo5 O23 H23 113(4) . . ?
Cr1 O23 Mo4 102.65(16) . . ?
Cr1 O23 Mo5 102.65(15) . . ?
Cr1 O23 H23 127(4) . . ?
Mo4 O24 Mo6 115.10(18) . . ?
C1 N1 Cu1 127.4(4) . 1_455 ?
C2 N1 Cu1 127.0(4) . 1_455 ?
C2 N1 C1 103.9(5) . . ?
C1 N2 N3 104.7(5) . . ?
N2 N3 C3 121.7(5) . . ?
C2 N3 N2 109.3(6) . . ?
C2 N3 C3 129.0(6) . . ?
N5 N4 C4 121.5(5) . . ?
C5 N4 N5 109.9(5) . . ?
C5 N4 C4 128.5(5) . . ?
C6 N5 N4 102.7(5) . . ?
C5 N6 Cu1 126.7(4) . . ?
C5 N6 C6 103.0(5) . . ?
C6 N6 Cu1 130.3(4) . . ?
C7 N7 Cu1 128.2(4) . . ?
C8 N7 Cu1 127.7(4) . . ?
C8 N7 C7 103.9(5) . . ?
C7 N8 N9 103.8(5) . . ?
N8 N9 C9 121.1(5) . . ?
C8 N9 N8 110.0(5) . . ?
C8 N9 C9 128.7(5) . . ?
C11 N10 Cu1 125.2(4) . 1_655 ?
C12 N10 Cu1 128.8(4) . 1_655 ?
C12 N10 C11 103.8(5) . . ?
C11 N11 N12 102.7(5) . . ?
N11 N12 C10 120.5(5) . . ?
C12 N12 N11 110.2(5) . . ?
C12 N12 C10 129.2(5) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 N1 111.7(6) . . ?
N2 C1 H1 124.1 . . ?
N1 C2 H2 124.8 . . ?
N3 C2 N1 110.3(6) . . ?
N3 C2 H2 124.8 . . ?
N3 C3 H3A 108.5 . . ?
N3 C3 H3B 108.5 . . ?
N3 C3 C4 115.1(5) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
N4 C4 C3 111.1(5) . . ?
N4 C4 H4A 109.4 . . ?
N4 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N4 C5 N6 110.1(5) . . ?
N4 C5 H5 124.9 . . ?
N6 C5 H5 124.9 . . ?
N5 C6 N6 114.2(5) . . ?
N5 C6 H6 122.9 . . ?
N6 C6 H6 122.9 . . ?
N7 C7 H7 123.6 . . ?
N8 C7 N7 112.7(6) . . ?
N8 C7 H7 123.6 . . ?
N7 C8 N9 109.6(5) . . ?
N7 C8 H8 125.2 . . ?
N9 C8 H8 125.2 . . ?
N9 C9 H9A 109.4 . . ?
N9 C9 H9B 109.4 . . ?
N9 C9 C10 111.3(5) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N12 C10 C9 112.2(5) . . ?
N12 C10 H10A 109.2 . . ?
N12 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N10 C11 H11 123.1 . . ?
N11 C11 N10 113.7(5) . . ?
N11 C11 H11 123.1 . . ?
N10 C12 H12 125.2 . . ?
N12 C12 N10 109.6(6) . . ?
N12 C12 H12 125.2 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 114.2 . . ?
H4WA O4W H4WB 104.2 . . ?
H6WA O6W H6WB 86.6 . . ?
H26A O26 H26B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 164.6(5) 1_455 . . . ?
Cu1 N1 C2 N3 -164.0(4) 1_455 . . . ?
Cu1 N6 C5 N4 179.7(4) . . . . ?
Cu1 N6 C6 N5 -179.3(4) . . . . ?
Cu1 N7 C7 N8 -176.3(4) . . . . ?
Cu1 N7 C8 N9 175.6(4) . . . . ?
Cu1 N10 C11 N11 163.7(4) 1_655 . . . ?
Cu1 N10 C12 N12 -163.2(4) 1_655 . . . ?
O2 Mo6 O14 Mo1 176.8(2) . . . . ?
O3 Mo6 O14 Mo1 66.5(3) . . . . ?
O7 Mo1 O8 Cu1 78.3(8) . . . . ?
O9 Mo4 O18 Mo5 -176.3(2) . . . . ?
O12 Mo1 O8 Cu1 -26.4(8) . . . . ?
O14 Mo1 O8 Cu1 -126.9(8) . . . . ?
O17 Mo1 O8 Cu1 133.7(6) . . . . ?
O19 Mo4 O18 Mo5 -66.5(2) . . . . ?
O20 Mo1 O8 Cu1 161.3(8) . . . . ?
O20 Mo6 O14 Mo1 -20.40(19) . . . . ?
O22 Mo4 O18 Mo5 91.7(2) . . . . ?
O22 Mo6 O14 Mo1 -91.6(2) . . . . ?
O23 Mo4 O18 Mo5 20.79(18) . . . . ?
O24 Mo4 O18 Mo5 55.2(4) . . . . ?
O24 Mo6 O14 Mo1 -57.8(4) . . . . ?
N2 N3 C2 N1 -1.9(8) . . . . ?
N2 N3 C3 C4 -84.1(8) . . . . ?
N3 N2 C1 N1 0.2(8) . . . . ?
N3 C3 C4 N4 56.9(8) . . . . ?
N4 N5 C6 N6 -0.5(7) . . . . ?
N5 N4 C4 C3 58.5(7) . . . . ?
N5 N4 C5 N6 -0.4(7) . . . . ?
N8 N9 C8 N7 0.9(7) . . . . ?
N8 N9 C9 C10 67.8(7) . . . . ?
N9 N8 C7 N7 1.1(7) . . . . ?
N9 C9 C10 N12 61.2(7) . . . . ?
N11 N12 C10 C9 -75.6(7) . . . . ?
N11 N12 C12 N10 0.2(7) . . . . ?
N12 N11 C11 N10 0.5(7) . . . . ?
C1 N1 C2 N3 1.9(7) . . . . ?
C1 N2 N3 C2 1.0(8) . . . . ?
C1 N2 N3 C3 -179.7(6) . . . . ?
C2 N1 C1 N2 -1.3(8) . . . . ?
C2 N3 C3 C4 95.1(8) . . . . ?
C3 N3 C2 N1 178.9(6) . . . . ?
C4 N4 N5 C6 -176.5(5) . . . . ?
C4 N4 C5 N6 176.4(5) . . . . ?
C5 N4 N5 C6 0.5(6) . . . . ?
C5 N4 C4 C3 -117.9(7) . . . . ?
C5 N6 C6 N5 0.3(7) . . . . ?
C6 N6 C5 N4 0.1(7) . . . . ?
C7 N7 C8 N9 -0.2(6) . . . . ?
C7 N8 N9 C8 -1.2(7) . . . . ?
C7 N8 N9 C9 -176.1(5) . . . . ?
C8 N7 C7 N8 -0.6(7) . . . . ?
C8 N9 C9 C10 -106.1(7) . . . . ?
C9 N9 C8 N7 175.3(5) . . . . ?
C10 N12 C12 N10 177.5(5) . . . . ?
C11 N10 C12 N12 0.1(7) . . . . ?
C11 N11 N12 C10 -177.9(5) . . . . ?
C11 N11 N12 C12 -0.4(7) . . . . ?
C12 N10 C11 N11 -0.4(7) . . . . ?
C12 N12 C10 C9 107.4(7) . . . . ?

_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_y_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1875453'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C14 H40 Cr2 Cu4 K2 Mo12 N12 O52)'
_chemical_formula_sum            'C7 H20 Cr Cu2 K Mo6 N6 O26'
_chemical_formula_weight         1398.11
_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'
Cr Cr 0.3209 0.6236 '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'
K K 0.2009 0.2494 '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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.5188(5)
_cell_length_b                   5.9468(3)
_cell_length_c                   21.0100(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.8540(10)
_cell_angle_gamma                90
_cell_volume                     1417.95(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.425
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.661
_exptl_absorpt_correction_T_max  0.8468
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.275
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                3193
_reflns_number_total             3522
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0249
_refine_ls_restrained_S_all      1.085
_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)+(0.0245P)²+4.9532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0631
_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 N(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11 = O5-H5 = H6-O6
 0.85 with sigma of 0.02
 H11_$1-H11
 2.2 with sigma of 0.02
3. Others
 Fixed Sof: H4B(0.5) H4A(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4B,H4A)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.73275(2) 0.51253(5) 0.40980(2) 0.01437(8) Uani 1 1 d . . . . .
Mo2 Mo 0.78976(3) 0.78885(5) 0.54949(2) 0.01320(7) Uani 1 1 d . . . . .
Mo3 Mo 1.05023(3) 0.78110(5) 0.63793(2) 0.01316(8) Uani 1 1 d . . . . .
Cu1 Cu 0.76886(4) 0.68449(8) 0.70610(2) 0.01964(11) Uani 1 1 d . . . . .
Cr1 Cr 1.000000 0.500000 0.500000 0.00986(14) Uani 1 2 d S T P . .
K1 K 0.500000 0.500000 0.500000 0.0254(3) Uani 1 2 d S T P . .
O1 O 1.0939(2) 0.6624(5) 0.71199(12) 0.0204(5) Uani 1 1 d . . . . .
O1W O 0.5330(3) 0.1780(8) 0.53891(17) 0.0483(10) Uani 1 1 d . . . . .
H1WA H 0.488686 0.060357 0.546182 0.072 Uiso 1 1 d R . . . .
H1WB H 0.606526 0.155187 0.544692 0.072 Uiso 1 1 d R . . . .
O2 O 0.8851(2) 0.6987(4) 0.63008(12) 0.0152(5) Uani 1 1 d . . . . .
O3 O 0.6890(3) 0.6172(6) 0.33446(13) 0.0311(7) Uani 1 1 d . . . . .
O4 O 0.6056(2) 0.4232(6) 0.43408(15) 0.0314(7) Uani 1 1 d . . . . .
O5 O 1.0733(2) 0.4446(4) 0.59078(11) 0.0127(5) Uani 1 1 d D . . . .
O6 O 0.8361(2) 0.4536(4) 0.51126(12) 0.0125(5) Uani 1 1 d D . . . .
O7 O 0.6608(2) 0.6734(5) 0.56359(13) 0.0209(6) Uani 1 1 d . . . . .
O8 O 1.2046(2) 0.7807(5) 0.60834(13) 0.0197(5) Uani 1 1 d . . . . .
O9 O 1.0424(2) 1.0639(5) 0.65201(13) 0.0226(6) Uani 1 1 d . . . . .
O10 O 0.7757(2) 1.0737(4) 0.56169(13) 0.0195(5) Uani 1 1 d . . . . .
O11 O 0.9746(2) 0.8058(4) 0.53323(12) 0.0129(5) Uani 1 1 d D . . . .
O12 O 0.7523(2) 0.8020(4) 0.45437(12) 0.0187(5) Uani 1 1 d . . . . .
N1 N 0.7176(3) 1.3729(5) 0.69598(14) 0.0152(6) Uani 1 1 d . . . . .
N2 N 0.6067(3) 1.0758(5) 0.69444(14) 0.0152(6) Uani 1 1 d . . . . .
N3 N 0.7200(3) 0.9987(5) 0.70829(15) 0.0164(6) Uani 1 1 d . . . . .
H5 H 1.054(4) 0.322(5) 0.607(2) 0.025 Uiso 1 1 d DR . . . .
H6 H 0.824(4) 0.326(5) 0.526(2) 0.025 Uiso 1 1 d DR . . . .
H11 H 1.028(3) 0.891(5) 0.5418(13) 0.025 Uiso 1 1 d DR . . . .
C1 C 0.7839(3) 1.1845(6) 0.70887(18) 0.0178(7) Uani 1 1 d . . . . .
H1 H 0.865861 1.185591 0.717255 0.021 Uiso 1 1 calc R . . . .
C2 C 0.6072(3) 1.2962(6) 0.68709(18) 0.0183(7) Uani 1 1 d . . . . .
H2 H 0.540234 1.385294 0.677127 0.022 Uiso 1 1 calc R . . . .
C3 C 0.5044(3) 0.9258(7) 0.68841(19) 0.0209(8) Uani 1 1 d . . . . .
H3A H 0.506823 0.821885 0.653075 0.025 Uiso 1 1 calc R . . . .
H3B H 0.433032 1.014461 0.677886 0.025 Uiso 1 1 calc R . . . .
C4 C 0.500000 0.7921(9) 0.750000 0.0220(11) Uani 1 2 d S T P . .
H4B H 0.568763 0.695350 0.757884 0.026 Uiso 0.5 1 calc R . . . .
H4A H 0.431239 0.695345 0.742116 0.026 Uiso 0.5 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 K1 3.5389(3) . ?
Mo1 O3 1.695(3) . ?
Mo1 O4 1.715(3) . ?
Mo1 O5 2.251(2) 3_766 ?
Mo1 O6 2.284(2) . ?
Mo1 O8 1.950(3) 3_766 ?
Mo1 O12 1.954(3) . ?
Mo2 K1 3.7395(3) . ?
Mo2 O2 1.930(2) . ?
Mo2 O6 2.247(2) . ?
Mo2 O7 1.707(3) . ?
Mo2 O10 1.725(3) . ?
Mo2 O11 2.215(2) . ?
Mo2 O12 1.973(3) . ?
Mo3 O1 1.704(3) . ?
Mo3 O2 1.943(2) . ?
Mo3 O5 2.269(2) . ?
Mo3 O8 1.982(2) . ?
Mo3 O9 1.713(3) . ?
Mo3 O11 2.228(2) . ?
Cu1 O1 2.132(3) 2_756 ?
Cu1 O2 2.255(2) . ?
Cu1 N1 1.946(3) 1_545 ?
Cu1 N3 1.955(3) . ?
Cr1 O5 1.977(2) 3_766 ?
Cr1 O5 1.977(2) . ?
Cr1 O6 1.962(2) . ?
Cr1 O6 1.962(2) 3_766 ?
Cr1 O11 1.988(2) 3_766 ?
Cr1 O11 1.988(2) . ?
K1 O1W 2.091(4) . ?
K1 O1W 2.091(4) 3_666 ?
K1 O4 2.046(3) . ?
K1 O4 2.046(3) 3_666 ?
K1 O7 2.331(3) 3_666 ?
K1 O7 2.331(3) . ?
N1 C1 1.357(5) . ?
N1 C2 1.333(5) . ?
N2 N3 1.367(4) . ?
N2 C2 1.320(5) . ?
N2 C3 1.466(5) . ?
N3 C1 1.327(5) . ?
C3 C4 1.527(5) . ?

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
O3 Mo1 K1 112.12(10) . . ?
O3 Mo1 O4 105.02(15) . . ?
O3 Mo1 O5 95.15(12) . 3_766 ?
O3 Mo1 O6 162.16(13) . . ?
O3 Mo1 O8 101.93(14) . 3_766 ?
O3 Mo1 O12 96.63(14) . . ?
O4 Mo1 K1 21.67(11) . . ?
O4 Mo1 O5 159.29(13) . 3_766 ?
O4 Mo1 O6 90.58(12) . . ?
O4 Mo1 O8 98.31(14) . 3_766 ?
O4 Mo1 O12 99.48(13) . . ?
O5 Mo1 K1 148.10(6) 3_766 . ?
O5 Mo1 O6 70.30(8) 3_766 . ?
O6 Mo1 K1 79.56(6) . . ?
O8 Mo1 K1 115.18(8) 3_766 . ?
O8 Mo1 O5 72.50(10) 3_766 3_766 ?
O8 Mo1 O6 83.91(10) 3_766 . ?
O8 Mo1 O12 149.92(11) 3_766 . ?
O12 Mo1 K1 78.34(8) . . ?
O12 Mo1 O5 82.51(10) . 3_766 ?
O12 Mo1 O6 71.87(10) . . ?
O2 Mo2 K1 117.60(7) . . ?
O2 Mo2 O6 86.15(10) . . ?
O2 Mo2 O11 74.35(9) . . ?
O2 Mo2 O12 153.23(11) . . ?
O6 Mo2 K1 75.44(6) . . ?
O7 Mo2 K1 26.11(9) . . ?
O7 Mo2 O2 96.74(12) . . ?
O7 Mo2 O6 88.40(11) . . ?
O7 Mo2 O10 105.22(13) . . ?
O7 Mo2 O11 158.80(11) . . ?
O7 Mo2 O12 98.39(12) . . ?
O10 Mo2 K1 112.96(9) . . ?
O10 Mo2 O2 101.32(12) . . ?
O10 Mo2 O6 163.39(11) . . ?
O10 Mo2 O11 95.48(11) . . ?
O10 Mo2 O12 95.84(12) . . ?
O11 Mo2 K1 144.45(6) . . ?
O11 Mo2 O6 72.06(9) . . ?
O12 Mo2 K1 72.94(8) . . ?
O12 Mo2 O6 72.37(10) . . ?
O12 Mo2 O11 83.75(10) . . ?
O1 Mo3 O2 96.03(12) . . ?
O1 Mo3 O5 89.71(11) . . ?
O1 Mo3 O8 98.35(12) . . ?
O1 Mo3 O9 105.37(13) . . ?
O1 Mo3 O11 158.95(12) . . ?
O2 Mo3 O5 85.79(10) . . ?
O2 Mo3 O8 152.97(11) . . ?
O2 Mo3 O11 73.80(9) . . ?
O8 Mo3 O5 71.56(10) . . ?
O8 Mo3 O11 84.88(10) . . ?
O9 Mo3 O2 100.53(12) . . ?
O9 Mo3 O5 162.78(11) . . ?
O9 Mo3 O8 97.56(12) . . ?
O9 Mo3 O11 94.73(11) . . ?
O11 Mo3 O5 71.48(9) . . ?
O1 Cu1 O2 97.24(10) 2_756 . ?
N1 Cu1 O1 101.47(12) 1_545 2_756 ?
N1 Cu1 O2 99.47(11) 1_545 . ?
N1 Cu1 N3 146.09(13) 1_545 . ?
N3 Cu1 O1 102.51(12) . 2_756 ?
N3 Cu1 O2 100.90(11) . . ?
O5 Cr1 O5 180.00(14) . 3_766 ?
O5 Cr1 O11 82.98(10) 3_766 3_766 ?
O5 Cr1 O11 97.02(10) . 3_766 ?
O5 Cr1 O11 82.98(10) . . ?
O5 Cr1 O11 97.02(10) 3_766 . ?
O6 Cr1 O5 96.95(10) . . ?
O6 Cr1 O5 96.95(10) 3_766 3_766 ?
O6 Cr1 O5 83.05(10) . 3_766 ?
O6 Cr1 O5 83.05(10) 3_766 . ?
O6 Cr1 O6 180.0 . 3_766 ?
O6 Cr1 O11 96.69(10) 3_766 . ?
O6 Cr1 O11 96.69(10) . 3_766 ?
O6 Cr1 O11 83.31(10) . . ?
O6 Cr1 O11 83.31(10) 3_766 3_766 ?
O11 Cr1 O11 180.0 . 3_766 ?
Mo1 K1 Mo1 180.0 . 3_666 ?
Mo1 K1 Mo2 54.360(7) . . ?
Mo1 K1 Mo2 54.361(7) 3_666 3_666 ?
Mo1 K1 Mo2 125.640(7) 3_666 . ?
Mo1 K1 Mo2 125.640(7) . 3_666 ?
Mo2 K1 Mo2 180.0 3_666 . ?
O1W K1 Mo1 97.18(9) 3_666 3_666 ?
O1W K1 Mo1 97.19(9) . . ?
O1W K1 Mo1 82.81(9) . 3_666 ?
O1W K1 Mo1 82.82(9) 3_666 . ?
O1W K1 Mo2 77.40(10) . 3_666 ?
O1W K1 Mo2 77.40(10) 3_666 . ?
O1W K1 Mo2 102.60(10) . . ?
O1W K1 Mo2 102.60(10) 3_666 3_666 ?
O1W K1 O1W 180.0(2) 3_666 . ?
O1W K1 O7 83.83(13) 3_666 . ?
O1W K1 O7 96.17(12) 3_666 3_666 ?
O1W K1 O7 96.17(13) . . ?
O1W K1 O7 83.83(13) . 3_666 ?
O4 K1 Mo1 18.04(9) . . ?
O4 K1 Mo1 161.96(9) 3_666 . ?
O4 K1 Mo1 161.96(9) . 3_666 ?
O4 K1 Mo1 18.04(9) 3_666 3_666 ?
O4 K1 Mo2 108.38(8) 3_666 . ?
O4 K1 Mo2 71.62(8) 3_666 3_666 ?
O4 K1 Mo2 71.62(8) . . ?
O4 K1 Mo2 108.38(8) . 3_666 ?
O4 K1 O1W 88.34(14) 3_666 3_666 ?
O4 K1 O1W 91.66(14) . 3_666 ?
O4 K1 O1W 88.34(14) . . ?
O4 K1 O1W 91.66(14) 3_666 . ?
O4 K1 O4 180.00(11) 3_666 . ?
O4 K1 O7 91.14(10) . 3_666 ?
O4 K1 O7 88.87(10) 3_666 3_666 ?
O4 K1 O7 91.13(10) 3_666 . ?
O4 K1 O7 88.86(10) . . ?
O7 K1 Mo1 72.36(6) 3_666 3_666 ?
O7 K1 Mo1 107.64(6) . 3_666 ?
O7 K1 Mo1 72.36(6) . . ?
O7 K1 Mo1 107.64(6) 3_666 . ?
O7 K1 Mo2 18.81(6) 3_666 3_666 ?
O7 K1 Mo2 18.81(6) . . ?
O7 K1 Mo2 161.19(6) 3_666 . ?
O7 K1 Mo2 161.19(6) . 3_666 ?
O7 K1 O7 180.0 . 3_666 ?
Mo3 O1 Cu1 140.70(16) . 2_756 ?
Mo2 O2 Mo3 113.97(12) . . ?
Mo2 O2 Cu1 108.31(11) . . ?
Mo3 O2 Cu1 129.83(12) . . ?
Mo1 O4 K1 140.29(18) . . ?
Mo1 O5 Mo3 95.33(9) 3_766 . ?
Cr1 O5 Mo1 103.66(10) . 3_766 ?
Cr1 O5 Mo3 102.22(10) . . ?
Mo2 O6 Mo1 94.57(9) . . ?
Cr1 O6 Mo1 102.98(10) . . ?
Cr1 O6 Mo2 102.18(10) . . ?
Mo2 O7 K1 135.08(14) . . ?
Mo1 O8 Mo3 116.38(13) 3_766 . ?
Mo2 O11 Mo3 93.94(9) . . ?
Cr1 O11 Mo2 102.46(10) . . ?
Cr1 O11 Mo3 103.30(10) . . ?
Mo1 O12 Mo2 115.97(13) . . ?
C1 N1 Cu1 127.9(3) . 1_565 ?
C2 N1 Cu1 127.3(3) . 1_565 ?
C2 N1 C1 103.7(3) . . ?
N3 N2 C3 122.6(3) . . ?
C2 N2 N3 109.5(3) . . ?
C2 N2 C3 127.9(3) . . ?
N2 N3 Cu1 125.7(2) . . ?
C1 N3 Cu1 129.4(3) . . ?
C1 N3 N2 103.3(3) . . ?
N3 C1 N1 113.1(3) . . ?
N2 C2 N1 110.3(3) . . ?
N2 C3 C4 112.7(3) . . ?
C3 C4 C3 117.2(5) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N3 168.3(3) 1_565 . . . ?
Cu1 N1 C2 N2 -168.1(2) 1_565 . . . ?
Cu1 N3 C1 N1 166.1(3) . . . . ?
O2 Mo2 O7 K1 -144.97(19) . . . . ?
O2 Mo3 O1 Cu1 -157.6(2) . . . 2_756 ?
O3 Mo1 O4 K1 -112.4(3) . . . . ?
O5 Mo1 O4 K1 81.1(5) 3_766 . . . ?
O5 Mo3 O1 Cu1 116.7(2) . . . 2_756 ?
O6 Mo1 O4 K1 58.9(3) . . . . ?
O6 Mo2 O7 K1 -59.0(2) . . . . ?
O8 Mo1 O4 K1 142.8(3) 3_766 . . . ?
O8 Mo3 O1 Cu1 45.4(3) . . . 2_756 ?
O9 Mo3 O1 Cu1 -54.9(3) . . . 2_756 ?
O10 Mo2 O7 K1 111.3(2) . . . . ?
O11 Mo2 O7 K1 -81.5(4) . . . . ?
O11 Mo3 O1 Cu1 142.9(2) . . . 2_756 ?
O12 Mo1 O4 K1 -12.8(3) . . . . ?
O12 Mo2 O7 K1 12.9(2) . . . . ?
N2 N3 C1 N1 -0.3(4) . . . . ?
N2 C3 C4 C3 58.8(2) . . . 2_656 ?
N3 N2 C2 N1 -0.5(4) . . . . ?
N3 N2 C3 C4 59.6(5) . . . . ?
C1 N1 C2 N2 0.3(4) . . . . ?
C2 N1 C1 N3 0.0(4) . . . . ?
C2 N2 N3 Cu1 -166.6(3) . . . . ?
C2 N2 N3 C1 0.4(4) . . . . ?
C2 N2 C3 C4 -121.5(4) . . . . ?
C3 N2 N3 Cu1 12.5(5) . . . . ?
C3 N2 N3 C1 179.6(3) . . . . ?
C3 N2 C2 N1 -179.5(3) . . . . ?

_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_y_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1875449'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C8 H38 Cr Cu2 Mo6 N8 O24, C4 H22 Cr Cu Mo6 N4 O24, 23.5(H2 O)'
_chemical_formula_sum            'C12 H107 Cr2 Cu3 Mo12 N12 O71.50'
_chemical_formula_weight         3009.99
_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'
Cr Cr 0.3209 0.6236 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.6717(16)
_cell_length_b                   13.4767(8)
_cell_length_c                   22.8522(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.4400(10)
_cell_angle_gamma                90
_cell_volume                     8429.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8358
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.822
_exptl_absorpt_correction_T_max  0.9711
_exptl_absorpt_correction_T_min  0.5326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5896
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30611
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.458
_diffrn_reflns_theta_min         1.488
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                7852
_reflns_number_total             10553
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10553
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      0.979
_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)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H9-O9 = H12-O12 = H11-O11
 0.85 with sigma of 0.02
 H23-O23 = H24-O24 = H19-O19
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: H4WA(0.5) H4WB(0.5) O13W(0.25) H13W(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O6W(H6WA,
 H6WB), O7W(H7WA,H7WB), O10W(H10A,H10B), O11W(H11A,H11B), O12W(H12A,H12B),
 O13W(H13W)
4.b Free rotating group:
 O5W(H5WA,H5WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB)
4.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), C1(H1C,H1D), C2(H2C,H2D),
 C3(H3C,H3D), C4(H4C,H4D), N5(H5A,H5B), N6(H6A,H6B), C5(H5C,H5D), C6(H6C,H6D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.69875(2) 0.57665(2) 0.40602(2) 0.01999(8) Uani 1 1 d . . . . .
Mo2 Mo 0.71716(2) 0.53000(2) 0.55112(2) 0.02159(8) Uani 1 1 d . . . . .
Mo3 Mo 0.73248(2) 0.79419(2) 0.35495(2) 0.01975(8) Uani 1 1 d . . . . .
Cu1 Cu 0.74925(2) 0.34337(4) 0.68547(3) 0.03156(13) Uani 1 1 d . . . . .
Cr1 Cr 0.750000 0.750000 0.500000 0.01370(17) Uani 1 2 d S T P . .
O1 O 0.75589(13) 0.4458(2) 0.59046(14) 0.0364(8) Uani 1 1 d . . . . .
O2 O 0.75697(12) 0.7364(2) 0.29969(13) 0.0331(7) Uani 1 1 d . . . . .
O3 O 0.64117(12) 0.5295(2) 0.40152(15) 0.0385(8) Uani 1 1 d . . . . .
O4 O 0.72518(13) 0.5175(2) 0.35275(14) 0.0353(8) Uani 1 1 d . . . . .
O5 O 0.71119(10) 0.62640(19) 0.61325(12) 0.0228(6) Uani 1 1 d . . . . .
O6 O 0.73241(11) 0.50256(19) 0.47307(12) 0.0237(6) Uani 1 1 d . . . . .
O7 O 0.66026(13) 0.4790(2) 0.54630(15) 0.0385(8) Uani 1 1 d . . . . .
O8 O 0.69618(12) 0.8865(2) 0.32059(14) 0.0330(7) Uani 1 1 d . . . . .
O9 O 0.76305(9) 0.68600(18) 0.42658(12) 0.0172(5) Uani 1 1 d D . . . .
O10 O 0.68100(10) 0.70280(19) 0.36706(12) 0.0221(6) Uani 1 1 d . . . . .
O11 O 0.69244(9) 0.66181(18) 0.49080(12) 0.0175(5) Uani 1 1 d D . . . .
O12 O 0.72006(10) 0.85489(19) 0.44665(12) 0.0185(6) Uani 1 1 d D . . . .
N1 N 0.72137(15) 0.4617(3) 0.72210(18) 0.0343(9) Uani 1 1 d . . . . .
H1A H 0.732118 0.463134 0.760752 0.041 Uiso 1 1 calc R . . . .
H1B H 0.731064 0.517134 0.706101 0.041 Uiso 1 1 calc R . . . .
N2 N 0.67918(15) 0.3060(3) 0.6612(2) 0.0456(11) Uani 1 1 d . . . . .
H2A H 0.668979 0.326062 0.624400 0.055 Uiso 1 1 calc R . . . .
H2B H 0.675704 0.240431 0.662741 0.055 Uiso 1 1 calc R . . . .
N3 N 0.77607(14) 0.2191(3) 0.65451(19) 0.0374(10) Uani 1 1 d . . . . .
H3A H 0.757308 0.167564 0.660472 0.045 Uiso 1 1 calc R . . . .
H3B H 0.776808 0.224693 0.615845 0.045 Uiso 1 1 calc R . . . .
N4 N 0.81914(14) 0.3752(3) 0.71646(18) 0.0338(9) Uani 1 1 d . . . . .
H4A H 0.826059 0.436818 0.706340 0.041 Uiso 1 1 calc R . . . .
H4B H 0.824117 0.371002 0.755748 0.041 Uiso 1 1 calc R . . . .
C1 C 0.6504(2) 0.3546(5) 0.7026(3) 0.0601(17) Uani 1 1 d . . . . .
H1C H 0.616039 0.354518 0.686110 0.072 Uiso 1 1 calc R . . . .
H1D H 0.654268 0.318947 0.739837 0.072 Uiso 1 1 calc R . . . .
C2 C 0.6678(2) 0.4561(4) 0.7121(3) 0.0582(17) Uani 1 1 d . . . . .
H2C H 0.655184 0.483510 0.746106 0.070 Uiso 1 1 calc R . . . .
H2D H 0.655272 0.495945 0.677878 0.070 Uiso 1 1 calc R . . . .
C3 C 0.85110(19) 0.3037(4) 0.6910(3) 0.0446(13) Uani 1 1 d . . . . .
H3C H 0.882421 0.298923 0.716262 0.053 Uiso 1 1 calc R . . . .
H3D H 0.856688 0.325872 0.652202 0.053 Uiso 1 1 calc R . . . .
C4 C 0.82614(19) 0.2044(3) 0.6864(3) 0.0442(13) Uani 1 1 d . . . . .
H4C H 0.843943 0.158149 0.665023 0.053 Uiso 1 1 calc R . . . .
H4D H 0.824836 0.177633 0.725583 0.053 Uiso 1 1 calc R . . . .
Mo4 Mo 0.40134(2) 1.06347(3) 0.40603(2) 0.02522(9) Uani 1 1 d . . . . .
Mo5 Mo 0.54928(2) 1.15983(2) 0.60347(2) 0.02250(8) Uani 1 1 d . . . . .
Mo6 Mo 0.44930(2) 1.21997(2) 0.51142(2) 0.02127(8) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 1.500000 0.500000 0.02874(17) Uani 1 2 d S T P . .
Cr2 Cr 0.500000 1.000000 0.500000 0.01431(17) Uani 1 2 d S T P . .
O13 O 0.55582(13) 1.1483(3) 0.67818(15) 0.0439(9) Uani 1 1 d . . . . .
O14 O 0.34545(11) 1.0915(2) 0.42481(18) 0.0468(10) Uani 1 1 d . . . . .
O15 O 0.47958(10) 1.1903(2) 0.59059(13) 0.0252(6) Uani 1 1 d . . . . .
O16 O 0.39468(14) 1.0747(2) 0.33136(16) 0.0479(9) Uani 1 1 d . . . . .
O17 O 0.47285(13) 1.3341(2) 0.50193(15) 0.0384(8) Uani 1 1 d . . . . .
O18 O 0.57406(12) 1.2721(2) 0.59043(16) 0.0382(8) Uani 1 1 d . . . . .
O19 O 0.43454(10) 1.05357(19) 0.50487(13) 0.0201(6) Uani 1 1 d D . . . .
O20 O 0.39651(10) 0.9208(2) 0.41373(14) 0.0264(7) Uani 1 1 d . . . . .
O21 O 0.43529(11) 1.18545(19) 0.42811(13) 0.0253(6) Uani 1 1 d . . . . .
O22 O 0.39135(12) 1.2403(2) 0.52610(15) 0.0383(8) Uani 1 1 d . . . . .
O23 O 0.47759(10) 1.00096(19) 0.41370(12) 0.0180(5) Uani 1 1 d D . . . .
O24 O 0.47969(10) 0.86012(18) 0.49412(12) 0.0184(6) Uani 1 1 d D . . . .
N5 N 0.45046(17) 1.5539(3) 0.5490(2) 0.0480(12) Uani 1 1 d . . . . .
H5A H 0.438652 1.611635 0.534329 0.058 Uiso 1 1 calc R . . . .
H5B H 0.425735 1.511584 0.548610 0.058 Uiso 1 1 calc R . . . .
N6 N 0.54289(16) 1.4803(3) 0.57779(19) 0.0411(10) Uani 1 1 d . . . . .
H6A H 0.558185 1.422084 0.578405 0.049 Uiso 1 1 calc R . . . .
H6B H 0.565198 1.528172 0.583884 0.049 Uiso 1 1 calc R . . . .
H9 H 0.7926(10) 0.669(4) 0.424(3) 0.062 Uiso 1 1 d DR . . . .
H11 H 0.6643(11) 0.690(4) 0.489(3) 0.062 Uiso 1 1 d DR . . . .
H12 H 0.6912(10) 0.868(4) 0.450(3) 0.062 Uiso 1 1 d DR . . . .
H19 H 0.426(2) 1.027(4) 0.5350(17) 0.062 Uiso 1 1 d DR . . . .
H23 H 0.491(2) 1.025(4) 0.3867(19) 0.062 Uiso 1 1 d DR . . . .
H24 H 0.4637(19) 0.840(4) 0.5211(19) 0.062 Uiso 1 1 d DR . . . .
C5 C 0.4758(3) 1.5675(5) 0.6103(3) 0.0671(19) Uani 1 1 d . . . . .
H5C H 0.452293 1.567699 0.637864 0.081 Uiso 1 1 calc R . . . .
H5D H 0.493258 1.630080 0.613739 0.081 Uiso 1 1 calc R . . . .
C6 C 0.5106(3) 1.4832(5) 0.6235(3) 0.068(2) Uani 1 1 d . . . . .
H6C H 0.529867 1.492071 0.662144 0.082 Uiso 1 1 calc R . . . .
H6D H 0.492811 1.421213 0.623592 0.082 Uiso 1 1 calc R . . . .
O1W O 0.53146(13) 1.0963(3) 0.34181(16) 0.0461(9) Uani 1 1 d . . . . .
H1WA H 0.515595 1.126972 0.311130 0.069 Uiso 1 1 d R . . . .
H1WB H 0.545185 1.055112 0.321330 0.069 Uiso 1 1 d R . . . .
O2W O 0.38830(13) 1.3461(2) 0.36495(18) 0.0510(10) Uani 1 1 d . . . . .
H2WA H 0.403144 1.297709 0.383428 0.076 Uiso 1 1 d R . . . .
H2WB H 0.358984 1.351319 0.369658 0.076 Uiso 1 1 d R . . . .
O3W O 0.42492(15) 0.7817(3) 0.56686(17) 0.0561(11) Uani 1 1 d . . . . .
H3WA H 0.433166 0.805256 0.601388 0.084 Uiso 1 1 d R . . . .
H3WB H 0.394096 0.787036 0.558098 0.084 Uiso 1 1 d R . . . .
O4W O 1.000000 0.2716(4) 0.750000 0.0607(16) Uani 1 2 d S T P . .
H4WA H 1.025240 0.236553 0.748030 0.091 Uiso 0.5 1 d R . . . .
H4WB H 0.984750 0.240503 0.774010 0.091 Uiso 0.5 1 d R . . . .
O5W O 0.68659(17) 0.9042(4) 0.1976(2) 0.0667(12) Uani 1 1 d . . . . .
H5WA H 0.668682 0.940053 0.172649 0.100 Uiso 1 1 d G . . . .
H5WB H 0.672164 0.894081 0.227462 0.100 Uiso 1 1 d G . . . .
O6W O 0.36490(14) 1.0140(3) 0.57710(19) 0.0609(11) Uani 1 1 d . . . . .
H6WA H 0.376582 0.990191 0.610668 0.091 Uiso 1 1 d R . . . .
H6WB H 0.341842 0.969371 0.574808 0.091 Uiso 1 1 d R . . . .
O7W O 0.59053(15) 1.0227(3) 0.78555(18) 0.0621(11) Uani 1 1 d . . . . .
H7WA H 0.579105 1.019878 0.748979 0.093 Uiso 1 1 d R . . . .
H7WB H 0.580235 1.077329 0.797159 0.093 Uiso 1 1 d R . . . .
O8W O 0.82622(19) 0.2190(3) 0.54049(19) 0.0635(12) Uani 1 1 d . . . . .
H8WA H 0.807771 0.251160 0.514104 0.095 Uiso 1 1 d G . . . .
H8WB H 0.838605 0.173586 0.521476 0.095 Uiso 1 1 d G . . . .
O9W O 0.80713(17) 0.3621(3) 0.4548(3) 0.0727(14) Uani 1 1 d . . . . .
H9WA H 0.832703 0.390493 0.446409 0.109 Uiso 1 1 d G . . . .
H9WB H 0.789173 0.409378 0.463572 0.109 Uiso 1 1 d G . . . .
O10W O 0.92880(16) 0.1352(3) 0.7600(2) 0.0708(13) Uani 1 1 d . . . . .
H10A H 0.927948 0.081487 0.743204 0.106 Uiso 1 1 d R . . . .
H10B H 0.916677 0.128497 0.791904 0.106 Uiso 1 1 d R . . . .
O11W O 0.41160(17) 1.2138(4) 0.6687(2) 0.098(2) Uani 1 1 d . . . . .
H11A H 0.429870 1.220940 0.646183 0.146 Uiso 1 1 d R . . . .
H11B H 0.387160 1.247680 0.653073 0.146 Uiso 1 1 d R . . . .
O12W O 0.5689(2) 0.5599(4) 0.2815(3) 0.119(2) Uani 1 1 d . . . . .
H12A H 0.582080 0.591630 0.311837 0.179 Uiso 1 1 d R . . . .
H12B H 0.553250 0.603600 0.259637 0.179 Uiso 1 1 d R . . . .
O13W O 0.500000 1.2867(7) 0.750000 0.052(3) Uani 0.5 2 d S T P . .
H13W H 0.485760 1.245569 0.725330 0.079 Uiso 0.5 1 d 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 O3 1.704(3) . ?
Mo1 O4 1.707(3) . ?
Mo1 O6 1.948(3) . ?
Mo1 O9 2.305(3) . ?
Mo1 O10 1.948(3) . ?
Mo1 O11 2.280(3) . ?
Mo2 O1 1.721(3) . ?
Mo2 O5 1.949(3) . ?
Mo2 O6 1.928(3) . ?
Mo2 O7 1.707(3) . ?
Mo2 O11 2.290(3) . ?
Mo2 O12 2.324(3) 7_666 ?
Mo3 O2 1.707(3) . ?
Mo3 O5 1.942(3) 7_666 ?
Mo3 O8 1.716(3) . ?
Mo3 O9 2.261(3) . ?
Mo3 O10 1.934(3) . ?
Mo3 O12 2.322(3) . ?
Cu1 O1 2.602(3) . ?
Cu1 N1 2.007(4) . ?
Cu1 N2 2.001(4) . ?
Cu1 N3 2.002(4) . ?
Cu1 N4 2.006(4) . ?
Cr1 O9 1.966(3) 7_666 ?
Cr1 O9 1.967(3) . ?
Cr1 O11 1.974(3) . ?
Cr1 O11 1.973(3) 7_666 ?
Cr1 O12 1.968(3) . ?
Cr1 O12 1.968(3) 7_666 ?
O9 H9 0.859(19) . ?
O11 H11 0.863(19) . ?
O12 H12 0.833(19) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.469(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C1 1.475(7) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C4 1.481(6) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C3 1.483(6) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.456(8) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.503(7) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
Mo4 O14 1.707(3) . ?
Mo4 O16 1.696(4) . ?
Mo4 O19 2.314(3) . ?
Mo4 O20 1.938(3) . ?
Mo4 O21 1.924(3) . ?
Mo4 O23 2.255(3) . ?
Mo5 O13 1.697(3) . ?
Mo5 O15 1.952(3) . ?
Mo5 O18 1.706(3) . ?
Mo5 O20 1.938(3) 5_676 ?
Mo5 O23 2.306(3) 5_676 ?
Mo5 O24 2.272(3) 5_676 ?
Mo6 O15 1.921(3) . ?
Mo6 O17 1.697(3) . ?
Mo6 O19 2.280(3) . ?
Mo6 O21 1.943(3) . ?
Mo6 O22 1.708(3) . ?
Mo6 O24 2.262(3) 5_676 ?
Cu2 O17 2.361(3) . ?
Cu2 O17 2.361(3) 5_686 ?
Cu2 N5 2.028(4) 5_686 ?
Cu2 N5 2.028(4) . ?
Cu2 N6 2.005(4) . ?
Cu2 N6 2.005(4) 5_686 ?
Cr2 O19 1.968(3) . ?
Cr2 O19 1.968(3) 5_676 ?
Cr2 O23 1.979(3) 5_676 ?
Cr2 O23 1.979(3) . ?
Cr2 O24 1.966(2) . ?
Cr2 O24 1.966(2) 5_676 ?
O19 H19 0.843(19) . ?
O23 H23 0.836(19) . ?
O24 H24 0.852(19) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C5 1.481(8) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C6 1.470(7) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C5 C6 1.493(9) . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
O1W H1WA 0.8748 . ?
O1W H1WB 0.8503 . ?
O2W H2WA 0.8494 . ?
O2W H2WB 0.8369 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8495 . ?
O4W H4WA 0.8495 2_756 ?
O4W H4WB 0.8499 2_756 ?
O4W H4WB 0.8499 . ?
O5W H5WA 0.8494 . ?
O5W H5WB 0.8505 . ?
O6W H6WA 0.8504 . ?
O6W H6WB 0.8729 . ?
O7W H7WA 0.8498 . ?
O7W H7WB 0.8456 . ?
O8W H8WA 0.8495 . ?
O8W H8WB 0.8510 . ?
O9W H9WA 0.8506 . ?
O9W H9WB 0.8498 . ?
O10W H10A 0.8181 . ?
O10W H10B 0.8506 . ?
O11W H11A 0.7776 . ?
O11W H11B 0.8496 . ?
O12W H12A 0.8499 . ?
O12W H12B 0.8492 . ?
O13W H13W 0.8456 . ?
O13W H13W 0.8456 2_656 ?

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
O3 Mo1 O4 106.10(16) . . ?
O3 Mo1 O6 101.02(14) . . ?
O3 Mo1 O9 159.64(13) . . ?
O3 Mo1 O10 97.30(14) . . ?
O3 Mo1 O11 92.95(13) . . ?
O4 Mo1 O6 96.66(14) . . ?
O4 Mo1 O9 92.60(13) . . ?
O4 Mo1 O10 100.81(13) . . ?
O4 Mo1 O11 159.25(14) . . ?
O6 Mo1 O9 84.36(11) . . ?
O6 Mo1 O10 150.03(12) . . ?
O6 Mo1 O11 71.16(10) . . ?
O10 Mo1 O9 70.77(10) . . ?
O10 Mo1 O11 84.46(10) . . ?
O11 Mo1 O9 70.01(9) . . ?
O1 Mo2 O5 99.88(14) . . ?
O1 Mo2 O6 98.79(13) . . ?
O1 Mo2 O11 159.03(13) . . ?
O1 Mo2 O12 91.28(13) . 7_666 ?
O5 Mo2 O11 82.63(10) . . ?
O5 Mo2 O12 71.47(10) . 7_666 ?
O6 Mo2 O5 148.78(11) . . ?
O6 Mo2 O11 71.26(10) . . ?
O6 Mo2 O12 83.34(11) . 7_666 ?
O7 Mo2 O1 105.43(16) . . ?
O7 Mo2 O5 98.02(14) . . ?
O7 Mo2 O6 100.84(14) . . ?
O7 Mo2 O11 94.73(13) . . ?
O7 Mo2 O12 161.78(13) . 7_666 ?
O11 Mo2 O12 69.62(9) . 7_666 ?
O2 Mo3 O5 98.30(13) . 7_666 ?
O2 Mo3 O8 105.17(16) . . ?
O2 Mo3 O9 95.42(13) . . ?
O2 Mo3 O10 101.31(13) . . ?
O2 Mo3 O12 163.00(13) . . ?
O5 Mo3 O9 83.69(10) 7_666 . ?
O5 Mo3 O12 71.65(10) 7_666 . ?
O8 Mo3 O5 98.94(14) . 7_666 ?
O8 Mo3 O9 158.55(13) . . ?
O8 Mo3 O10 97.67(13) . . ?
O8 Mo3 O12 90.18(13) . . ?
O9 Mo3 O12 70.31(9) . . ?
O10 Mo3 O5 149.92(12) . 7_666 ?
O10 Mo3 O9 71.99(11) . . ?
O10 Mo3 O12 83.42(10) . . ?
N1 Cu1 O1 90.27(13) . . ?
N2 Cu1 O1 94.99(16) . . ?
N2 Cu1 N1 84.21(17) . . ?
N2 Cu1 N3 94.95(17) . . ?
N2 Cu1 N4 175.07(18) . . ?
N3 Cu1 O1 94.23(14) . . ?
N3 Cu1 N1 175.47(16) . . ?
N3 Cu1 N4 85.16(16) . . ?
N4 Cu1 O1 89.92(14) . . ?
N4 Cu1 N1 95.30(16) . . ?
O9 Cr1 O9 180.0 7_666 . ?
O9 Cr1 O11 96.24(11) 7_666 . ?
O9 Cr1 O11 96.24(11) . 7_666 ?
O9 Cr1 O11 83.76(11) 7_666 7_666 ?
O9 Cr1 O11 83.76(11) . . ?
O9 Cr1 O12 95.75(11) . 7_666 ?
O9 Cr1 O12 84.25(11) 7_666 7_666 ?
O9 Cr1 O12 95.75(11) 7_666 . ?
O9 Cr1 O12 84.25(11) . . ?
O11 Cr1 O11 180.0 7_666 . ?
O12 Cr1 O11 96.13(11) 7_666 7_666 ?
O12 Cr1 O11 96.13(11) . . ?
O12 Cr1 O11 83.87(11) . 7_666 ?
O12 Cr1 O11 83.87(11) 7_666 . ?
O12 Cr1 O12 180.0 7_666 . ?
Mo2 O1 Cu1 132.15(17) . . ?
Mo3 O5 Mo2 119.38(13) 7_666 . ?
Mo2 O6 Mo1 119.02(13) . . ?
Mo1 O9 H9 122(4) . . ?
Mo3 O9 Mo1 93.97(10) . . ?
Mo3 O9 H9 113(4) . . ?
Cr1 O9 Mo1 102.79(11) . . ?
Cr1 O9 Mo3 103.81(11) . . ?
Cr1 O9 H9 117(4) . . ?
Mo3 O10 Mo1 118.66(14) . . ?
Mo1 O11 Mo2 93.88(9) . . ?
Mo1 O11 H11 111(4) . . ?
Mo2 O11 H11 125(4) . . ?
Cr1 O11 Mo1 103.44(11) . . ?
Cr1 O11 Mo2 103.76(11) . . ?
Cr1 O11 H11 116(4) . . ?
Mo2 O12 H12 125(4) 7_666 . ?
Mo3 O12 Mo2 92.63(9) . 7_666 ?
Mo3 O12 H12 115(4) . . ?
Cr1 O12 Mo2 102.74(11) . 7_666 ?
Cr1 O12 Mo3 101.62(10) . . ?
Cr1 O12 H12 115(4) . . ?
Cu1 N1 H1A 109.8 . . ?
Cu1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.2 . . ?
C2 N1 Cu1 109.6(3) . . ?
C2 N1 H1A 109.8 . . ?
C2 N1 H1B 109.8 . . ?
Cu1 N2 H2A 110.2 . . ?
Cu1 N2 H2B 110.2 . . ?
H2A N2 H2B 108.5 . . ?
C1 N2 Cu1 107.7(3) . . ?
C1 N2 H2A 110.2 . . ?
C1 N2 H2B 110.2 . . ?
Cu1 N3 H3A 110.1 . . ?
Cu1 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C4 N3 Cu1 107.9(3) . . ?
C4 N3 H3A 110.1 . . ?
C4 N3 H3B 110.1 . . ?
Cu1 N4 H4A 109.9 . . ?
Cu1 N4 H4B 109.9 . . ?
H4A N4 H4B 108.3 . . ?
C3 N4 Cu1 108.8(3) . . ?
C3 N4 H4A 109.9 . . ?
C3 N4 H4B 109.9 . . ?
N2 C1 H1C 110.0 . . ?
N2 C1 H1D 110.0 . . ?
H1C C1 H1D 108.4 . . ?
C2 C1 N2 108.4(5) . . ?
C2 C1 H1C 110.0 . . ?
C2 C1 H1D 110.0 . . ?
N1 C2 H2C 109.2 . . ?
N1 C2 H2D 109.2 . . ?
C1 C2 N1 112.1(5) . . ?
C1 C2 H2C 109.2 . . ?
C1 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
N4 C3 H3C 110.1 . . ?
N4 C3 H3D 110.1 . . ?
N4 C3 C4 108.2(4) . . ?
H3C C3 H3D 108.4 . . ?
C4 C3 H3C 110.1 . . ?
C4 C3 H3D 110.1 . . ?
N3 C4 C3 107.6(4) . . ?
N3 C4 H4C 110.2 . . ?
N3 C4 H4D 110.2 . . ?
C3 C4 H4C 110.2 . . ?
C3 C4 H4D 110.2 . . ?
H4C C4 H4D 108.5 . . ?
O14 Mo4 O19 90.68(15) . . ?
O14 Mo4 O20 96.90(14) . . ?
O14 Mo4 O21 99.81(14) . . ?
O14 Mo4 O23 159.27(15) . . ?
O16 Mo4 O14 105.35(19) . . ?
O16 Mo4 O19 162.97(15) . . ?
O16 Mo4 O20 100.42(15) . . ?
O16 Mo4 O21 99.48(15) . . ?
O16 Mo4 O23 94.22(15) . . ?
O20 Mo4 O19 82.93(11) . . ?
O20 Mo4 O23 72.44(10) . . ?
O21 Mo4 O19 71.61(11) . . ?
O21 Mo4 O20 149.53(12) . . ?
O21 Mo4 O23 83.30(11) . . ?
O23 Mo4 O19 70.71(9) . . ?
O13 Mo5 O15 97.36(15) . . ?
O13 Mo5 O18 105.71(17) . . ?
O13 Mo5 O20 100.44(15) . 5_676 ?
O13 Mo5 O23 93.97(14) . 5_676 ?
O13 Mo5 O24 161.18(14) . 5_676 ?
O15 Mo5 O23 83.42(10) . 5_676 ?
O15 Mo5 O24 71.24(11) . 5_676 ?
O18 Mo5 O15 101.57(13) . . ?
O18 Mo5 O20 96.82(14) . 5_676 ?
O18 Mo5 O23 158.74(14) . 5_676 ?
O18 Mo5 O24 91.51(14) . 5_676 ?
O20 Mo5 O15 149.82(12) 5_676 . ?
O20 Mo5 O23 71.27(10) 5_676 5_676 ?
O20 Mo5 O24 84.65(11) 5_676 5_676 ?
O24 Mo5 O23 70.32(9) 5_676 5_676 ?
O15 Mo6 O19 84.63(11) . . ?
O15 Mo6 O21 150.44(11) . . ?
O15 Mo6 O24 72.00(11) . 5_676 ?
O17 Mo6 O15 100.73(14) . . ?
O17 Mo6 O19 162.09(14) . . ?
O17 Mo6 O21 96.72(14) . . ?
O17 Mo6 O22 105.59(16) . . ?
O17 Mo6 O24 94.15(13) . 5_676 ?
O21 Mo6 O19 72.07(11) . . ?
O21 Mo6 O24 83.16(11) . 5_676 ?
O22 Mo6 O15 98.09(14) . . ?
O22 Mo6 O19 90.38(13) . . ?
O22 Mo6 O21 99.96(14) . . ?
O22 Mo6 O24 159.41(13) . 5_676 ?
O24 Mo6 O19 71.07(9) 5_676 . ?
O17 Cu2 O17 180.0 . 5_686 ?
N5 Cu2 O17 85.05(15) . 5_686 ?
N5 Cu2 O17 94.95(15) 5_686 5_686 ?
N5 Cu2 O17 94.95(15) . . ?
N5 Cu2 O17 85.05(15) 5_686 . ?
N5 Cu2 N5 180.00(17) 5_686 . ?
N6 Cu2 O17 90.37(13) 5_686 5_686 ?
N6 Cu2 O17 89.63(13) 5_686 . ?
N6 Cu2 O17 90.36(13) . . ?
N6 Cu2 O17 89.64(13) . 5_686 ?
N6 Cu2 N5 94.71(19) . 5_686 ?
N6 Cu2 N5 94.70(19) 5_686 . ?
N6 Cu2 N5 85.29(19) 5_686 5_686 ?
N6 Cu2 N5 85.29(19) . . ?
N6 Cu2 N6 180.0 . 5_686 ?
O19 Cr2 O19 180.0 . 5_676 ?
O19 Cr2 O23 84.13(11) 5_676 5_676 ?
O19 Cr2 O23 95.87(11) . 5_676 ?
O19 Cr2 O23 84.13(11) . . ?
O19 Cr2 O23 95.88(11) 5_676 . ?
O23 Cr2 O23 180.00(14) . 5_676 ?
O24 Cr2 O19 95.70(11) . . ?
O24 Cr2 O19 95.71(11) 5_676 5_676 ?
O24 Cr2 O19 84.30(11) . 5_676 ?
O24 Cr2 O19 84.30(11) 5_676 . ?
O24 Cr2 O23 83.89(11) . . ?
O24 Cr2 O23 96.11(11) 5_676 . ?
O24 Cr2 O23 83.89(11) 5_676 5_676 ?
O24 Cr2 O23 96.11(11) . 5_676 ?
O24 Cr2 O24 180.0 5_676 . ?
Mo6 O15 Mo5 118.08(14) . . ?
Mo6 O17 Cu2 171.9(2) . . ?
Mo4 O19 H19 134(4) . . ?
Mo6 O19 Mo4 92.80(10) . . ?
Mo6 O19 H19 116(4) . . ?
Cr2 O19 Mo4 101.70(11) . . ?
Cr2 O19 Mo6 101.95(11) . . ?
Cr2 O19 H19 106(4) . . ?
Mo4 O20 Mo5 118.17(14) . 5_676 ?
Mo4 O21 Mo6 118.76(14) . . ?
Mo4 O23 Mo5 93.62(10) . 5_676 ?
Mo4 O23 H23 109(4) . . ?
Mo5 O23 H23 114(4) 5_676 . ?
Cr2 O23 Mo4 103.46(11) . . ?
Cr2 O23 Mo5 102.10(11) . 5_676 ?
Cr2 O23 H23 129(4) . . ?
Mo5 O24 H24 122(4) 5_676 . ?
Mo6 O24 Mo5 94.18(10) 5_676 5_676 ?
Mo6 O24 H24 116(4) 5_676 . ?
Cr2 O24 Mo5 103.68(11) . 5_676 ?
Cr2 O24 Mo6 102.68(11) . 5_676 ?
Cr2 O24 H24 115(4) . . ?
Cu2 N5 H5A 110.2 . . ?
Cu2 N5 H5B 110.2 . . ?
H5A N5 H5B 108.5 . . ?
C5 N5 Cu2 107.6(4) . . ?
C5 N5 H5A 110.2 . . ?
C5 N5 H5B 110.2 . . ?
Cu2 N6 H6A 110.4 . . ?
Cu2 N6 H6B 110.4 . . ?
H6A N6 H6B 108.6 . . ?
C6 N6 Cu2 106.5(4) . . ?
C6 N6 H6A 110.4 . . ?
C6 N6 H6B 110.4 . . ?
N5 C5 H5C 110.2 . . ?
N5 C5 H5D 110.2 . . ?
N5 C5 C6 107.4(5) . . ?
H5C C5 H5D 108.5 . . ?
C6 C5 H5C 110.2 . . ?
C6 C5 H5D 110.2 . . ?
N6 C6 C5 108.6(5) . . ?
N6 C6 H6C 110.0 . . ?
N6 C6 H6D 110.0 . . ?
C5 C6 H6C 110.0 . . ?
C5 C6 H6D 110.0 . . ?
H6C C6 H6D 108.4 . . ?
H1WA O1W H1WB 94.6 . . ?
H2WA O2W H2WB 114.1 . . ?
H3WA O3W H3WB 108.1 . . ?
H4WA O4W H4WA 112.5 . 2_756 ?
H4WA O4W H4WB 104.5 2_756 2_756 ?
H4WA O4W H4WB 37.1 . 2_756 ?
H4WA O4W H4WB 104.5 . . ?
H4WB O4W H4WA 37.1 . 2_756 ?
H4WB O4W H4WB 121.0 . 2_756 ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 88.4 . . ?
H7WA O7W H7WB 104.7 . . ?
H8WA O8W H8WB 104.5 . . ?
H9WA O9W H9WB 104.5 . . ?
H10A O10W H10B 108.7 . . ?
H11A O11W H11B 102.2 . . ?
H12A O12W H12B 104.5 . . ?
H13W O13W H13W 98.1 . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C2 C1 24.2(6) . . . . ?
Cu1 N2 C1 C2 43.2(6) . . . . ?
Cu1 N3 C4 C3 -42.2(5) . . . . ?
Cu1 N4 C3 C4 -36.3(5) . . . . ?
O5 Mo2 O1 Cu1 57.4(2) . . . . ?
O6 Mo2 O1 Cu1 -147.7(2) . . . . ?
O7 Mo2 O1 Cu1 -43.8(2) . . . . ?
O11 Mo2 O1 Cu1 152.6(2) . . . . ?
O12 Mo2 O1 Cu1 128.8(2) 7_666 . . . ?
N2 C1 C2 N1 -44.8(7) . . . . ?
N4 C3 C4 N3 52.1(6) . . . . ?
Cu2 N5 C5 C6 -37.6(5) . . . . ?
Cu2 N6 C6 C5 -44.2(5) . . . . ?
N5 C5 C6 N6 55.1(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_y_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1875454'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'3(Cr H6 Mo6 O24), C14 H48 Cd3 N12 O14, 16(H2 O)'
_chemical_formula_sum            'C14 H98 Cd3 Cr3 Mo18 N12 O102'
_chemical_formula_weight         4287.16
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1041(11)
_cell_length_b                   11.6957(8)
_cell_length_c                   27.930(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.280(2)
_cell_angle_gamma                90
_cell_volume                     5238.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SABABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4108
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            38320
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         1.406
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                8245
_reflns_number_total             13016
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         4.127
_refine_diff_density_min         -4.800
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         13016
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0734
_refine_ls_restrained_S_all      1.043
_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)+(0.1302P)²+56.6939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H36 of O36, H32 of O32, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, H16 of O16, H20 of O20, H21 of O21, H22 of O22, H23 of
  O23, H24 of O24, H35 of O35
2. Restrained distances
 C7-C6
 2.4 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N1, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Riding coordinates:
 O20(H20), O21(H21), O22(H22), O23(H23), O24(H24), O32(H32), O35(H35),
 O36(H36), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB),
 O5W(H5WA,H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB),
  O10W(H10A,H10B), O11W(H11A,H11B), O12W(H12A,H12B), O13W(H13A,H13B), O14W(H14A,
 H14B), O15W(H15A,H15B)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -0.35980(6) 1.00471(9) 0.09655(4) 0.0196(2) Uani 1 1 d . . . . .
Mo2 Mo -0.01012(6) 0.88632(8) 0.11861(3) 0.0169(2) Uani 1 1 d . . . . .
Mo3 Mo 0.00222(6) 0.97297(9) 0.23192(3) 0.0184(2) Uani 1 1 d . . . . .
Mo4 Mo -0.19053(6) 0.89447(8) 0.05134(3) 0.0168(2) Uani 1 1 d . . . . .
Mo5 Mo -0.34420(6) 1.09096(8) 0.21146(3) 0.0150(2) Uani 1 1 d . . . . .
Mo6 Mo -0.16113(6) 1.08643(8) 0.27658(3) 0.0144(2) Uani 1 1 d . . . . .
Cr1 Cr -0.17751(10) 0.99035(13) 0.16377(5) 0.0096(3) Uani 1 1 d . . . . .
O1 O -0.4343(5) 1.0186(8) 0.2181(4) 0.034(2) Uani 1 1 d . . . . .
O2 O -0.4492(6) 0.9347(9) 0.1047(4) 0.042(3) Uani 1 1 d . . . . .
O3 O 0.0954(6) 1.0327(8) 0.2228(4) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.0218(6) 0.8965(8) 0.2840(3) 0.032(2) Uani 1 1 d . . . . .
O5 O -0.1365(6) 1.0068(7) 0.3273(3) 0.028(2) Uani 1 1 d . . . . .
O6 O -0.3002(5) 0.8745(7) 0.0720(3) 0.0237(18) Uani 1 1 d . . . . .
O7 O -0.3827(6) 1.0829(8) 0.0457(3) 0.037(2) Uani 1 1 d . . . . .
O8 O -0.3624(5) 1.1251(7) 0.1432(3) 0.0223(17) Uani 1 1 d . . . . .
O9 O -0.2127(6) 0.9687(8) -0.0009(3) 0.031(2) Uani 1 1 d . . . . .
O10 O 0.0801(5) 0.9617(8) 0.1122(3) 0.032(2) Uani 1 1 d . . . . .
O11 O -0.1804(5) 1.2225(7) 0.2966(3) 0.0256(19) Uani 1 1 d . . . . .
O12 O 0.0063(6) 0.7521(7) 0.0966(3) 0.031(2) Uani 1 1 d . . . . .
O13 O -0.3590(5) 1.2276(7) 0.2312(3) 0.032(2) Uani 1 1 d . . . . .
O14 O -0.0533(5) 1.1070(6) 0.2541(3) 0.0197(17) Uani 1 1 d . . . . .
O15 O 0.0028(5) 0.8487(7) 0.1854(3) 0.0203(17) Uani 1 1 d . . . . .
O16 O -0.1462(5) 0.8533(6) 0.1285(3) 0.0140(15) Uani 1 1 d . . . . .
H16 H -0.155(7) 0.773(11) 0.136(4) 0.021 Uiso 1 1 d R . . . .
O17 O -0.2763(5) 1.0288(6) 0.2658(3) 0.0166(16) Uani 1 1 d . . . . .
O18 O -0.1727(6) 0.7560(8) 0.0350(3) 0.031(2) Uani 1 1 d . . . . .
O19 O -0.0766(5) 0.9497(6) 0.0633(3) 0.0181(16) Uani 1 1 d . . . . .
O20 O -0.2936(4) 0.9431(6) 0.1698(3) 0.0135(15) Uani 1 1 d . . . . .
H20 H -0.298569 0.875874 0.178332 0.020 Uiso 1 1 d R . . . .
O21 O -0.2089(4) 1.1261(6) 0.2000(2) 0.0112(14) Uani 1 1 d . . . . .
H21 H -0.183839 1.182394 0.188487 0.017 Uiso 1 1 d R . . . .
O22 O -0.0612(4) 1.0360(6) 0.1587(3) 0.0137(14) Uani 1 1 d . . . . .
H22 H -0.050666 1.103693 0.150373 0.021 Uiso 1 1 d R . . . .
O23 O -0.2204(4) 1.0459(6) 0.0998(3) 0.0136(14) Uani 1 1 d . . . . .
H23 H -0.208520 1.107375 0.086349 0.020 Uiso 1 1 d R . . . .
O24 O -0.1357(4) 0.9332(6) 0.2275(2) 0.0110(14) Uani 1 1 d . . . . .
H24 H -0.148022 0.878664 0.245399 0.017 Uiso 1 1 d R . . . .
Mo7 Mo 0.18137(6) 0.50123(8) 0.06822(3) 0.0143(2) Uani 1 1 d . . . . .
Mo8 Mo -0.16848(5) 0.39031(8) 0.04315(3) 0.0136(2) Uani 1 1 d . . . . .
Mo9 Mo 0.01282(6) 0.38935(8) 0.11052(3) 0.0132(2) Uani 1 1 d . . . . .
Cr2 Cr 0.000000 0.500000 0.000000 0.0086(4) Uani 1 2 d S T P . .
O25 O -0.2582(5) 0.4628(8) 0.0527(3) 0.029(2) Uani 1 1 d . . . . .
O26 O 0.0376(5) 0.4638(8) 0.1621(3) 0.0248(18) Uani 1 1 d . . . . .
O27 O -0.1825(6) 0.2509(7) 0.0588(3) 0.029(2) Uani 1 1 d . . . . .
O28 O 0.1229(5) 0.3672(6) 0.0880(3) 0.0167(15) Uani 1 1 d . . . . .
O29 O -0.0065(5) 0.2520(7) 0.1272(3) 0.0268(19) Uani 1 1 d . . . . .
O30 O 0.2722(5) 0.4335(7) 0.0567(3) 0.0272(19) Uani 1 1 d . . . . .
O31 O 0.2023(5) 0.5708(8) 0.1211(3) 0.0269(19) Uani 1 1 d . . . . .
O32 O -0.0320(4) 0.3587(6) 0.0319(2) 0.0102(14) Uani 1 1 d . . . . .
H32 H -0.016853 0.296887 0.015898 0.012 Uiso 1 1 d R . . . .
O33 O -0.1017(5) 0.4461(6) 0.0986(3) 0.0161(15) Uani 1 1 d . . . . .
O34 O -0.1840(5) 0.3678(6) -0.0259(3) 0.0185(16) Uani 1 1 d . . . . .
O35 O -0.1160(4) 0.5470(6) 0.0066(3) 0.0115(14) Uani 1 1 d . . . . .
H35 H -0.126448 0.609038 0.019810 0.017 Uiso 1 1 d R . . . .
O36 O 0.0430(4) 0.5444(6) 0.0652(2) 0.0110(14) Uani 1 1 d . . . . .
H36 H 0.029369 0.610224 0.076503 0.013 Uiso 1 1 d R . . . .
Cd1 Cd 0.30605(9) 0.14678(12) 0.14441(5) 0.0566(4) Uani 1 1 d . . . . .
Cd2 Cd 0.000000 0.000000 0.500000 0.0563(5) Uani 1 2 d S T P . .
O1W O 0.3685(6) 0.2810(9) 0.1176(4) 0.044(3) Uani 1 1 d . . . . .
H1WA H 0.336632 0.331243 0.096515 0.066 Uiso 1 1 d R . . . .
H1WB H 0.416342 0.306113 0.110015 0.066 Uiso 1 1 d R . . . .
O2W O 0.3655(7) 0.0355(8) 0.0953(4) 0.043(3) Uani 1 1 d . . . . .
H2WA H 0.413389 0.001159 0.109200 0.065 Uiso 1 1 d R . . . .
H2WB H 0.386229 0.075849 0.070980 0.065 Uiso 1 1 d R . . . .
O3W O 0.2092(6) 0.1662(7) 0.0899(3) 0.034(2) Uani 1 1 d . . . . .
H3WA H 0.225600 0.150432 0.061216 0.051 Uiso 1 1 d R . . . .
H3WB H 0.193890 0.238632 0.086826 0.051 Uiso 1 1 d R . . . .
O4W O 0.3989(6) 0.1135(9) 0.1969(4) 0.044(3) Uani 1 1 d . . . . .
H4WA H 0.432393 0.060385 0.187720 0.066 Uiso 1 1 d R . . . .
H4WB H 0.378493 0.082565 0.221900 0.066 Uiso 1 1 d R . . . .
O5W O 0.2433(5) -0.0008(7) 0.1649(3) 0.0278(19) Uani 1 1 d . . . . .
H5WA H 0.261424 -0.031622 0.195751 0.042 Uiso 1 1 d R . . . .
H5WB H 0.253534 -0.066002 0.145921 0.042 Uiso 1 1 d R . . . .
O6W O 0.0946(5) -0.1235(7) 0.4969(3) 0.029(2) Uani 1 1 d . . . . .
H6WA H 0.139555 -0.095406 0.482849 0.043 Uiso 1 1 d R . . . .
H6WB H 0.079725 -0.184406 0.476949 0.043 Uiso 1 1 d R . . . .
O7W O -0.0757(5) -0.0881(8) 0.4486(3) 0.033(2) Uani 1 1 d . . . . .
H7WA H -0.125357 -0.061843 0.449029 0.049 Uiso 1 1 d R . . . .
H7WB H -0.044607 -0.110093 0.427269 0.049 Uiso 1 1 d R . . . .
N1 N 0.0520(6) 0.1054(9) 0.4463(4) 0.028(2) Uani 1 1 d . U . . .
N2 N 0.0925(8) 0.1737(10) 0.3792(4) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.1259(8) 0.2461(11) 0.4145(4) 0.042(3) Uani 1 1 d . . . . .
N4 N 0.2186(7) 0.3795(11) 0.2477(5) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.1514(7) 0.3141(9) 0.2353(4) 0.027(2) Uani 1 1 d . . . . .
N6 N 0.2437(6) 0.2563(9) 0.1889(3) 0.024(2) Uani 1 1 d . . . . .
C1 C 0.0495(10) 0.0969(12) 0.3982(5) 0.042(4) Uani 1 1 d . U . . .
H1 H 0.019538 0.040752 0.380506 0.050 Uiso 1 1 calc R . . . .
C2 C 0.0995(10) 0.1968(14) 0.4541(5) 0.041(4) Uani 1 1 d . . . . .
H2 H 0.113749 0.225339 0.484783 0.049 Uiso 1 1 calc R . . . .
C3 C 0.1089(11) 0.1945(13) 0.3280(5) 0.043(4) Uani 1 1 d . . . . .
H3A H 0.079304 0.137872 0.307614 0.051 Uiso 1 1 calc R . . . .
H3B H 0.168077 0.185538 0.324906 0.051 Uiso 1 1 calc R . . . .
C4 C 0.0819(11) 0.3120(14) 0.3113(5) 0.048(4) Uani 1 1 d . . . . .
H4A H 0.122361 0.367005 0.325172 0.058 Uiso 1 1 calc R . . . .
H4B H 0.028938 0.329185 0.323654 0.058 Uiso 1 1 calc R . . . .
C5 C 0.0726(9) 0.3276(12) 0.2576(5) 0.033(3) Uani 1 1 d . . . . .
H5A H 0.032675 0.272173 0.243534 0.039 Uiso 1 1 calc R . . . .
H5B H 0.050343 0.403219 0.250168 0.039 Uiso 1 1 calc R . . . .
C6 C 0.2796(11) 0.3472(14) 0.2199(6) 0.057(5) Uani 1 1 d D . . . .
H6 H 0.333214 0.377093 0.220520 0.068 Uiso 1 1 calc R . . . .
C7 C 0.1649(8) 0.2437(11) 0.2003(4) 0.028(3) Uani 1 1 d D . . . .
H7 H 0.125970 0.193001 0.185571 0.033 Uiso 1 1 calc R . . . .
O8W O -0.0358(5) -0.1936(7) 0.3702(3) 0.028(2) Uani 1 1 d . . . . .
H8WA H -0.067614 -0.251363 0.371441 0.042 Uiso 1 1 d R . . . .
H8WB H -0.048744 -0.157403 0.344121 0.042 Uiso 1 1 d R . . . .
O9W O 0.4431(8) 0.1411(10) 0.0215(4) 0.055(3) Uani 1 1 d . . . . .
H9WA H 0.415325 0.111248 -0.002614 0.083 Uiso 1 1 d R . . . .
H9WB H 0.493295 0.139888 0.014466 0.083 Uiso 1 1 d R . . . .
O10W O 0.3853(9) 0.1704(10) 0.2880(4) 0.075(5) Uani 1 1 d . . . . .
H10A H 0.415516 0.123300 0.305033 0.112 Uiso 1 1 d R . . . .
H10B H 0.407986 0.235000 0.294043 0.112 Uiso 1 1 d R . . . .
O11W O -0.3443(9) 0.6589(9) 0.0915(4) 0.069(4) Uani 1 1 d . . . . .
H11A H -0.342462 0.731445 0.093646 0.103 Uiso 1 1 d R . . . .
H11B H -0.357842 0.636935 0.118796 0.103 Uiso 1 1 d R . . . .
O12W O -0.2074(7) 0.1516(9) -0.0645(4) 0.055(3) Uani 1 1 d . . . . .
H12A H -0.199152 0.215910 -0.050633 0.082 Uiso 1 1 d R . . . .
H12B H -0.162072 0.127710 -0.074193 0.082 Uiso 1 1 d R . . . .
O13W O -0.1787(9) 1.3385(8) 0.1812(5) 0.072(4) Uani 1 1 d . . . . .
H13A H -0.199958 1.396686 0.193611 0.108 Uiso 1 1 d R . . . .
H13B H -0.162988 1.356246 0.153911 0.108 Uiso 1 1 d R . . . .
O14W O -0.0264(8) 0.1404(8) 0.0083(4) 0.061(4) Uani 1 1 d . . . . .
H14A H -0.039370 0.094382 0.030003 0.091 Uiso 1 1 d R . . . .
H14B H 0.005780 0.106902 -0.009687 0.091 Uiso 1 1 d R . . . .
O15W O -0.1685(7) 0.6335(7) 0.1464(3) 0.040(3) Uani 1 1 d . . . . .
H15A H -0.144079 0.579809 0.133503 0.060 Uiso 1 1 d R . . . .
H15B H -0.162169 0.624639 0.178163 0.060 Uiso 1 1 d 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 1.689(10) . ?
Mo1 O6 1.957(8) . ?
Mo1 O7 1.702(9) . ?
Mo1 O8 1.922(8) . ?
Mo1 O20 2.333(7) . ?
Mo1 O23 2.289(7) . ?
Mo2 O10 1.723(9) . ?
Mo2 O12 1.715(8) . ?
Mo2 O15 1.909(8) . ?
Mo2 O16 2.267(8) . ?
Mo2 O19 1.945(8) . ?
Mo2 O22 2.272(7) . ?
Mo3 O3 1.696(9) . ?
Mo3 O4 1.712(9) . ?
Mo3 O14 1.935(8) . ?
Mo3 O15 1.951(8) . ?
Mo3 O22 2.321(7) . ?
Mo3 O24 2.262(7) . ?
Mo4 O6 1.923(9) . ?
Mo4 O9 1.708(9) . ?
Mo4 O16 2.258(7) . ?
Mo4 O18 1.714(8) . ?
Mo4 O19 1.944(8) . ?
Mo4 O23 2.307(7) . ?
Mo5 O1 1.705(9) . ?
Mo5 O8 1.943(8) . ?
Mo5 O13 1.715(8) . ?
Mo5 O17 1.929(8) . ?
Mo5 O20 2.276(7) . ?
Mo5 O21 2.269(7) . ?
Mo6 O5 1.712(9) . ?
Mo6 O11 1.725(8) . ?
Mo6 O14 1.914(8) . ?
Mo6 O17 1.970(8) . ?
Mo6 O21 2.254(7) . ?
Mo6 O24 2.315(7) . ?
Cr1 O16 1.971(7) . ?
Cr1 O20 1.972(7) . ?
Cr1 O21 1.974(7) . ?
Cr1 O22 1.966(7) . ?
Cr1 O23 1.967(7) . ?
Cr1 O24 1.962(7) . ?
O16 H16 0.97(13) . ?
O20 H20 0.8279 . ?
O21 H21 0.8501 . ?
O22 H22 0.8465 . ?
O23 H23 0.8409 . ?
O24 H24 0.8448 . ?
Mo7 O28 1.936(7) . ?
Mo7 O30 1.720(9) . ?
Mo7 O31 1.692(8) . ?
Mo7 O34 1.937(7) 3_565 ?
Mo7 O35 2.321(7) 3_565 ?
Mo7 O36 2.278(7) . ?
Mo8 O25 1.717(9) . ?
Mo8 O27 1.708(8) . ?
Mo8 O32 2.278(7) . ?
Mo8 O33 1.918(8) . ?
Mo8 O34 1.940(8) . ?
Mo8 O35 2.297(7) . ?
Mo9 O26 1.700(8) . ?
Mo9 O28 1.952(8) . ?
Mo9 O29 1.710(8) . ?
Mo9 O32 2.275(7) . ?
Mo9 O33 1.959(7) . ?
Mo9 O36 2.289(7) . ?
Cr2 O32 1.969(6) 3_565 ?
Cr2 O32 1.969(6) . ?
Cr2 O35 1.972(7) 3_565 ?
Cr2 O35 1.972(7) . ?
Cr2 O36 1.958(7) . ?
Cr2 O36 1.958(7) 3_565 ?
O32 H32 0.8966 . ?
O35 H35 0.8382 . ?
O36 H36 0.8686 . ?
Cd1 O1W 2.043(9) . ?
Cd1 O2W 2.175(10) . ?
Cd1 O3W 2.090(8) . ?
Cd1 O4W 2.034(9) . ?
Cd1 O5W 2.105(8) . ?
Cd1 N6 2.103(10) . ?
Cd2 O6W 2.107(8) . ?
Cd2 O6W 2.107(8) 3_556 ?
Cd2 O7W 2.071(8) 3_556 ?
Cd2 O7W 2.071(8) . ?
Cd2 N1 2.168(11) . ?
Cd2 N1 2.168(11) 3_556 ?
O1W H1WA 0.9485 . ?
O1W H1WB 0.8696 . ?
O2W H2WA 0.9227 . ?
O2W H2WB 0.9158 . ?
O3W H3WA 0.8859 . ?
O3W H3WB 0.8839 . ?
O4W H4WA 0.8765 . ?
O4W H4WB 0.8759 . ?
O5W H5WA 0.9562 . ?
O5W H5WB 0.9516 . ?
O6W H6WA 0.9150 . ?
O6W H6WB 0.9219 . ?
O7W H7WA 0.8581 . ?
O7W H7WB 0.8518 . ?
N1 C1 1.344(17) . ?
N1 C2 1.320(18) . ?
N2 N3 1.371(15) . ?
N2 C1 1.278(18) . ?
N2 C3 1.498(17) . ?
N3 C2 1.349(17) . ?
N4 N5 1.343(15) . ?
N4 C6 1.36(2) . ?
N5 C5 1.472(16) . ?
N5 C7 1.313(16) . ?
N6 C6 1.456(17) . ?
N6 C7 1.344(15) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.50(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.506(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O8W H8WA 0.8504 . ?
O8W H8WB 0.8504 . ?
O9W H9WA 0.8495 . ?
O9W H9WB 0.8497 . ?
O10W H10A 0.8504 . ?
O10W H10B 0.8495 . ?
O11W H11A 0.8503 . ?
O11W H11B 0.8507 . ?
O12W H12A 0.8504 . ?
O12W H12B 0.8497 . ?
O13W H13A 0.8493 . ?
O13W H13B 0.8517 . ?
O14W H14A 0.8503 . ?
O14W H14B 0.8495 . ?
O15W H15A 0.8406 . ?
O15W H15B 0.8888 . ?

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 O6 97.0(4) . . ?
O2 Mo1 O7 104.5(5) . . ?
O2 Mo1 O8 101.0(4) . . ?
O2 Mo1 O20 93.4(4) . . ?
O2 Mo1 O23 160.3(4) . . ?
O6 Mo1 O20 82.4(3) . . ?
O6 Mo1 O23 70.6(3) . . ?
O7 Mo1 O6 101.6(4) . . ?
O7 Mo1 O8 99.0(4) . . ?
O7 Mo1 O20 160.9(4) . . ?
O7 Mo1 O23 93.2(4) . . ?
O8 Mo1 O6 148.2(3) . . ?
O8 Mo1 O20 70.6(3) . . ?
O8 Mo1 O23 84.4(3) . . ?
O23 Mo1 O20 70.3(2) . . ?
O10 Mo2 O15 101.6(4) . . ?
O10 Mo2 O16 159.0(4) . . ?
O10 Mo2 O19 97.5(4) . . ?
O10 Mo2 O22 90.2(4) . . ?
O12 Mo2 O10 105.8(4) . . ?
O12 Mo2 O15 97.6(4) . . ?
O12 Mo2 O16 94.1(4) . . ?
O12 Mo2 O19 99.0(4) . . ?
O12 Mo2 O22 163.0(4) . . ?
O15 Mo2 O16 82.1(3) . . ?
O15 Mo2 O19 150.1(3) . . ?
O15 Mo2 O22 73.0(3) . . ?
O16 Mo2 O22 70.9(3) . . ?
O19 Mo2 O16 72.1(3) . . ?
O19 Mo2 O22 84.3(3) . . ?
O3 Mo3 O4 104.3(5) . . ?
O3 Mo3 O14 99.0(4) . . ?
O3 Mo3 O15 98.5(4) . . ?
O3 Mo3 O22 93.4(4) . . ?
O3 Mo3 O24 162.7(4) . . ?
O4 Mo3 O14 101.8(4) . . ?
O4 Mo3 O15 99.5(4) . . ?
O4 Mo3 O22 161.2(4) . . ?
O4 Mo3 O24 92.4(4) . . ?
O14 Mo3 O15 148.0(3) . . ?
O14 Mo3 O22 81.2(3) . . ?
O14 Mo3 O24 72.7(3) . . ?
O15 Mo3 O22 71.2(3) . . ?
O15 Mo3 O24 82.9(3) . . ?
O24 Mo3 O22 70.6(2) . . ?
O6 Mo4 O16 84.6(3) . . ?
O6 Mo4 O19 150.1(3) . . ?
O6 Mo4 O23 70.7(3) . . ?
O9 Mo4 O6 101.1(4) . . ?
O9 Mo4 O16 161.2(4) . . ?
O9 Mo4 O18 106.2(4) . . ?
O9 Mo4 O19 95.6(4) . . ?
O9 Mo4 O23 94.1(4) . . ?
O16 Mo4 O23 70.7(3) . . ?
O18 Mo4 O6 98.4(4) . . ?
O18 Mo4 O16 90.4(4) . . ?
O18 Mo4 O19 100.4(4) . . ?
O18 Mo4 O23 158.6(4) . . ?
O19 Mo4 O16 72.4(3) . . ?
O19 Mo4 O23 83.6(3) . . ?
O1 Mo5 O8 98.9(4) . . ?
O1 Mo5 O13 106.4(4) . . ?
O1 Mo5 O17 98.9(4) . . ?
O1 Mo5 O20 91.5(4) . . ?
O1 Mo5 O21 160.7(4) . . ?
O8 Mo5 O20 71.6(3) . . ?
O8 Mo5 O21 83.4(3) . . ?
O13 Mo5 O8 96.4(4) . . ?
O13 Mo5 O17 100.6(4) . . ?
O13 Mo5 O20 160.0(4) . . ?
O13 Mo5 O21 92.3(4) . . ?
O17 Mo5 O8 150.8(3) . . ?
O17 Mo5 O20 85.0(3) . . ?
O17 Mo5 O21 72.4(3) . . ?
O21 Mo5 O20 70.9(2) . . ?
O5 Mo6 O11 105.6(4) . . ?
O5 Mo6 O14 101.0(4) . . ?
O5 Mo6 O17 94.8(4) . . ?
O5 Mo6 O21 158.6(3) . . ?
O5 Mo6 O24 91.6(3) . . ?
O11 Mo6 O14 100.7(4) . . ?
O11 Mo6 O17 99.8(4) . . ?
O11 Mo6 O21 93.5(3) . . ?
O11 Mo6 O24 162.4(3) . . ?
O14 Mo6 O17 149.5(3) . . ?
O14 Mo6 O21 84.5(3) . . ?
O14 Mo6 O24 71.8(3) . . ?
O17 Mo6 O21 72.0(3) . . ?
O17 Mo6 O24 82.0(3) . . ?
O21 Mo6 O24 70.2(2) . . ?
O16 Cr1 O20 95.9(3) . . ?
O16 Cr1 O21 179.1(3) . . ?
O20 Cr1 O21 83.8(3) . . ?
O22 Cr1 O16 84.0(3) . . ?
O22 Cr1 O20 179.1(3) . . ?
O22 Cr1 O21 96.3(3) . . ?
O22 Cr1 O23 95.9(3) . . ?
O23 Cr1 O16 84.2(3) . . ?
O23 Cr1 O20 85.1(3) . . ?
O23 Cr1 O21 96.6(3) . . ?
O24 Cr1 O16 95.4(3) . . ?
O24 Cr1 O20 94.3(3) . . ?
O24 Cr1 O21 83.8(3) . . ?
O24 Cr1 O22 84.8(3) . . ?
O24 Cr1 O23 179.2(3) . . ?
Mo4 O6 Mo1 120.3(4) . . ?
Mo1 O8 Mo5 120.3(4) . . ?
Mo6 O14 Mo3 117.6(4) . . ?
Mo2 O15 Mo3 118.2(4) . . ?
Mo2 O16 H16 110(7) . . ?
Mo4 O16 Mo2 94.1(3) . . ?
Mo4 O16 H16 112(7) . . ?
Cr1 O16 Mo2 102.5(3) . . ?
Cr1 O16 Mo4 103.4(3) . . ?
Cr1 O16 H16 129(7) . . ?
Mo5 O17 Mo6 116.7(4) . . ?
Mo4 O19 Mo2 116.8(4) . . ?
Mo1 O20 H20 119.8 . . ?
Mo5 O20 Mo1 93.3(2) . . ?
Mo5 O20 H20 121.8 . . ?
Cr1 O20 Mo1 101.5(3) . . ?
Cr1 O20 Mo5 102.6(3) . . ?
Cr1 O20 H20 114.1 . . ?
Mo5 O21 H21 133.5 . . ?
Mo6 O21 Mo5 94.4(3) . . ?
Mo6 O21 H21 112.7 . . ?
Cr1 O21 Mo5 102.8(3) . . ?
Cr1 O21 Mo6 103.9(3) . . ?
Cr1 O21 H21 106.0 . . ?
Mo2 O22 Mo3 92.3(3) . . ?
Mo2 O22 H22 119.7 . . ?
Mo3 O22 H22 117.1 . . ?
Cr1 O22 Mo2 102.5(3) . . ?
Cr1 O22 Mo3 101.2(3) . . ?
Cr1 O22 H22 119.3 . . ?
Mo1 O23 Mo4 94.1(3) . . ?
Mo1 O23 H23 115.2 . . ?
Mo4 O23 H23 109.0 . . ?
Cr1 O23 Mo1 103.1(3) . . ?
Cr1 O23 Mo4 101.8(3) . . ?
Cr1 O23 H23 127.8 . . ?
Mo3 O24 Mo6 92.0(2) . . ?
Mo3 O24 H24 113.9 . . ?
Mo6 O24 H24 99.8 . . ?
Cr1 O24 Mo3 103.4(3) . . ?
Cr1 O24 Mo6 102.1(3) . . ?
Cr1 O24 H24 135.6 . . ?
O28 Mo7 O34 148.5(3) . 3_565 ?
O28 Mo7 O35 82.4(3) . 3_565 ?
O28 Mo7 O36 71.9(3) . . ?
O30 Mo7 O28 97.2(4) . . ?
O30 Mo7 O34 100.6(4) . 3_565 ?
O30 Mo7 O35 92.4(3) . 3_565 ?
O30 Mo7 O36 160.2(3) . . ?
O31 Mo7 O28 101.8(4) . . ?
O31 Mo7 O30 106.3(4) . . ?
O31 Mo7 O34 98.0(4) . 3_565 ?
O31 Mo7 O35 160.0(4) . 3_565 ?
O31 Mo7 O36 92.4(3) . . ?
O34 Mo7 O35 71.1(3) 3_565 3_565 ?
O34 Mo7 O36 83.0(3) 3_565 . ?
O36 Mo7 O35 70.1(2) . 3_565 ?
O25 Mo8 O32 159.6(3) . . ?
O25 Mo8 O33 97.1(4) . . ?
O25 Mo8 O34 100.9(4) . . ?
O25 Mo8 O35 91.4(3) . . ?
O27 Mo8 O25 107.3(4) . . ?
O27 Mo8 O32 91.9(3) . . ?
O27 Mo8 O33 101.3(4) . . ?
O27 Mo8 O34 96.8(4) . . ?
O27 Mo8 O35 159.8(4) . . ?
O32 Mo8 O35 70.7(2) . . ?
O33 Mo8 O32 71.9(3) . . ?
O33 Mo8 O34 149.4(3) . . ?
O33 Mo8 O35 83.4(3) . . ?
O34 Mo8 O32 83.0(3) . . ?
O34 Mo8 O35 71.6(3) . . ?
O26 Mo9 O28 101.1(4) . . ?
O26 Mo9 O29 106.5(4) . . ?
O26 Mo9 O32 158.0(3) . . ?
O26 Mo9 O33 96.5(4) . . ?
O26 Mo9 O36 91.0(3) . . ?
O28 Mo9 O32 83.4(3) . . ?
O28 Mo9 O33 149.2(3) . . ?
O28 Mo9 O36 71.4(3) . . ?
O29 Mo9 O28 99.0(4) . . ?
O29 Mo9 O32 93.8(3) . . ?
O29 Mo9 O33 100.0(4) . . ?
O29 Mo9 O36 161.5(3) . . ?
O32 Mo9 O36 69.9(2) . . ?
O33 Mo9 O32 71.3(3) . . ?
O33 Mo9 O36 83.3(3) . . ?
O32 Cr2 O32 180.0 . 3_565 ?
O32 Cr2 O35 84.4(3) . . ?
O32 Cr2 O35 84.4(3) 3_565 3_565 ?
O32 Cr2 O35 95.6(3) . 3_565 ?
O32 Cr2 O35 95.6(3) 3_565 . ?
O35 Cr2 O35 180.0 . 3_565 ?
O36 Cr2 O32 83.5(3) 3_565 3_565 ?
O36 Cr2 O32 96.5(3) 3_565 . ?
O36 Cr2 O32 96.5(3) . 3_565 ?
O36 Cr2 O32 83.5(3) . . ?
O36 Cr2 O35 95.5(3) . . ?
O36 Cr2 O35 84.5(3) . 3_565 ?
O36 Cr2 O35 84.5(3) 3_565 . ?
O36 Cr2 O35 95.5(3) 3_565 3_565 ?
O36 Cr2 O36 180.0 . 3_565 ?
Mo7 O28 Mo9 117.7(4) . . ?
Mo8 O32 H32 120.7 . . ?
Mo9 O32 Mo8 93.8(3) . . ?
Mo9 O32 H32 122.1 . . ?
Cr2 O32 Mo8 102.9(3) . . ?
Cr2 O32 Mo9 103.4(3) . . ?
Cr2 O32 H32 110.8 . . ?
Mo8 O33 Mo9 118.1(4) . . ?
Mo7 O34 Mo8 119.4(4) 3_565 . ?
Mo7 O35 H35 120.9 3_565 . ?
Mo8 O35 Mo7 92.9(2) . 3_565 ?
Mo8 O35 H35 113.4 . . ?
Cr2 O35 Mo7 101.7(3) . 3_565 ?
Cr2 O35 Mo8 102.1(3) . . ?
Cr2 O35 H35 120.9 . . ?
Mo7 O36 Mo9 93.5(2) . . ?
Mo7 O36 H36 117.5 . . ?
Mo9 O36 H36 115.3 . . ?
Cr2 O36 Mo7 103.7(3) . . ?
Cr2 O36 Mo9 103.3(3) . . ?
Cr2 O36 H36 119.6 . . ?
O1W Cd1 O2W 88.2(4) . . ?
O1W Cd1 O3W 90.5(4) . . ?
O1W Cd1 O5W 173.7(4) . . ?
O1W Cd1 N6 91.5(4) . . ?
O3W Cd1 O2W 87.0(4) . . ?
O3W Cd1 O5W 86.7(4) . . ?
O3W Cd1 N6 90.0(4) . . ?
O4W Cd1 O1W 93.3(4) . . ?
O4W Cd1 O2W 90.2(4) . . ?
O4W Cd1 O3W 175.2(4) . . ?
O4W Cd1 O5W 89.3(4) . . ?
O4W Cd1 N6 92.8(4) . . ?
O5W Cd1 O2W 86.0(4) . . ?
N6 Cd1 O2W 177.0(4) . . ?
N6 Cd1 O5W 94.1(4) . . ?
O6W Cd2 O6W 180.0 . 3_556 ?
O6W Cd2 N1 88.0(4) 3_556 . ?
O6W Cd2 N1 92.0(4) 3_556 3_556 ?
O6W Cd2 N1 92.0(4) . . ?
O6W Cd2 N1 88.0(4) . 3_556 ?
O7W Cd2 O6W 89.3(4) 3_556 . ?
O7W Cd2 O6W 90.7(4) 3_556 3_556 ?
O7W Cd2 O6W 90.7(4) . . ?
O7W Cd2 O6W 89.3(4) . 3_556 ?
O7W Cd2 O7W 180.0(4) . 3_556 ?
O7W Cd2 N1 92.5(4) . . ?
O7W Cd2 N1 87.5(4) . 3_556 ?
O7W Cd2 N1 92.5(4) 3_556 3_556 ?
O7W Cd2 N1 87.5(4) 3_556 . ?
N1 Cd2 N1 180.0 . 3_556 ?
Cd1 O1W H1WA 116.6 . . ?
Cd1 O1W H1WB 145.7 . . ?
H1WA O1W H1WB 94.6 . . ?
Cd1 O2W H2WA 113.3 . . ?
Cd1 O2W H2WB 111.8 . . ?
H2WA O2W H2WB 100.8 . . ?
Cd1 O3W H3WA 111.8 . . ?
Cd1 O3W H3WB 110.9 . . ?
H3WA O3W H3WB 102.5 . . ?
Cd1 O4W H4WA 110.8 . . ?
Cd1 O4W H4WB 110.4 . . ?
H4WA O4W H4WB 103.1 . . ?
Cd1 O5W H5WA 116.1 . . ?
Cd1 O5W H5WB 113.2 . . ?
H5WA O5W H5WB 98.3 . . ?
Cd2 O6W H6WA 112.0 . . ?
Cd2 O6W H6WB 113.9 . . ?
H6WA O6W H6WB 101.0 . . ?
Cd2 O7W H7WA 107.5 . . ?
Cd2 O7W H7WB 106.8 . . ?
H7WA O7W H7WB 136.6 . . ?
C1 N1 Cd2 132.1(9) . . ?
C2 N1 Cd2 127.0(9) . . ?
C2 N1 C1 100.8(11) . . ?
N3 N2 C3 119.6(12) . . ?
C1 N2 N3 109.1(12) . . ?
C1 N2 C3 131.3(13) . . ?
C2 N3 N2 101.0(11) . . ?
N5 N4 C6 107.6(11) . . ?
N4 N5 C5 122.4(11) . . ?
C7 N5 N4 111.4(10) . . ?
C7 N5 C5 126.1(11) . . ?
C6 N6 Cd1 127.6(9) . . ?
C7 N6 Cd1 125.8(8) . . ?
C7 N6 C6 105.8(10) . . ?
N1 C1 H1 123.4 . . ?
N2 C1 N1 113.2(13) . . ?
N2 C1 H1 123.4 . . ?
N1 C2 N3 115.7(13) . . ?
N1 C2 H2 122.1 . . ?
N3 C2 H2 122.1 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 111.9(13) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.8(14) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
N5 C5 C4 113.4(12) . . ?
N5 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 N6 105.8(12) . . ?
N4 C6 H6 127.1 . . ?
N6 C6 H6 127.1 . . ?
N5 C7 N6 109.3(10) . . ?
N5 C7 H7 125.3 . . ?
N6 C7 H7 125.3 . . ?
H8WA O8W H8WB 109.3 . . ?
H9WA O9W H9WB 104.5 . . ?
H10A O10W H10B 104.6 . . ?
H11A O11W H11B 104.5 . . ?
H12A O12W H12B 109.4 . . ?
H13A O13W H13B 109.5 . . ?
H14A O14W H14B 109.5 . . ?
H15A O15W H15B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N6 C6 N4 -169.3(10) . . . . ?
Cd1 N6 C7 N5 168.5(8) . . . . ?
Cd2 N1 C1 N2 -176.3(10) . . . . ?
Cd2 N1 C2 N3 178.3(10) . . . . ?
N2 N3 C2 N1 -2.1(18) . . . . ?
N2 C3 C4 C5 -162.8(13) . . . . ?
N3 N2 C1 N1 -2.7(19) . . . . ?
N3 N2 C3 C4 -56.7(19) . . . . ?
N4 N5 C5 C4 -58.6(18) . . . . ?
N4 N5 C7 N6 2.4(16) . . . . ?
N5 N4 C6 N6 0.4(18) . . . . ?
C1 N1 C2 N3 0.6(18) . . . . ?
C1 N2 N3 C2 2.7(17) . . . . ?
C1 N2 C3 C4 122.3(18) . . . . ?
C2 N1 C1 N2 1.3(17) . . . . ?
C3 N2 N3 C2 -178.1(13) . . . . ?
C3 N2 C1 N1 178.2(14) . . . . ?
C3 C4 C5 N5 -63.7(18) . . . . ?
C5 N5 C7 N6 179.2(11) . . . . ?
C6 N4 N5 C5 -178.6(13) . . . . ?
C6 N4 N5 C7 -1.7(18) . . . . ?
C6 N6 C7 N5 -2.0(15) . . . . ?
C7 N5 C5 C4 125.0(14) . . . . ?
C7 N6 C6 N4 1.0(17) . . . . ?

_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_y_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1875450'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C2 H13 Al Cu0.5 Mo6 N2 O24, C4 H18 Cu2 N4 O2, O'
_chemical_formula_sum            'C6 H31 Al Cu2.50 Mo6 N6 O27'
_chemical_formula_weight         1380.84
_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'
Al Al 0.0645 0.0514 '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                   6.4672(16)
_cell_length_b                   10.482(3)
_cell_length_c                   13.154(3)
_cell_angle_alpha                87.291(3)
_cell_angle_beta                 85.271(5)
_cell_angle_gamma                84.015(5)
_cell_volume                     883.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    838
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SABABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.1315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.555
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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                1810
_reflns_number_total             3095
_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       'SMART (Bruker, 2001)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      0.957
_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)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H,H,H,H) groups
2. Restrained distances
 H13-O13
 0.85 with sigma of 0.02
 H12-O12 = H11-O11 = H1-O1
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cu3, N3, C4, C3, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cu3(0.25) N3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4(0.5) C3(0.5)
 H3C(0.5) H3D(0.5) N4(0.5) H4A(0.5) H4B(0.5) O1W(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), N1(H1C,H1D), N2(H2C,H2D), N3(H3A,H3B), C3(H3C,H3D),
 N4(H4A,H4B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Al1 Al 1.000000 0.000000 0.500000 0.0167(12) Uani 1 2 d S T P . .
Mo1 Mo 1.23565(17) -0.21337(9) 0.65531(8) 0.0222(3) Uani 1 1 d . . . . .
Mo2 Mo 0.62043(16) 0.20718(9) 0.59012(8) 0.0211(3) Uani 1 1 d . . . . .
Mo3 Mo 0.86400(17) -0.00173(10) 0.74919(8) 0.0222(3) Uani 1 1 d . . . . .
O12 O 0.7480(12) -0.0054(6) 0.5857(6) 0.0181(18) Uani 1 1 d D . . . .
O11 O 1.0715(11) -0.1789(7) 0.5069(6) 0.0180(18) Uani 1 1 d D . . . .
O10 O 0.8020(12) 0.1731(6) 0.6977(6) 0.0215(19) Uani 1 1 d . . . . .
O9 O 0.9589(12) -0.1791(7) 0.7212(6) 0.0228(19) Uani 1 1 d . . . . .
O8 O 1.2370(13) -0.3755(7) 0.6471(7) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.6168(13) 0.3704(7) 0.5866(6) 0.033(2) Uani 1 1 d . . . . .
O6 O 0.6354(13) -0.0233(8) 0.8165(6) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.3880(12) 0.1735(7) 0.6515(6) 0.029(2) Uani 1 1 d . . . . .
O4 O 1.3784(13) -0.1959(8) 0.7541(7) 0.037(2) Uani 1 1 d . . . . .
O3 O 1.0250(13) 0.0296(8) 0.8380(6) 0.034(2) Uani 1 1 d . . . . .
O2 O 1.4485(11) -0.1784(7) 0.5467(6) 0.0220(19) Uani 1 1 d . . . . .
O1 O 1.1327(11) -0.0021(7) 0.6237(6) 0.0167(18) Uani 1 1 d D . . . .
Cu2 Cu 0.9502(2) -0.50526(13) 0.60990(12) 0.0278(4) Uani 1 1 d . . . . .
Cu3 Cu 0.500000 0.000000 1.000000 0.0276(11) Uani 0.5 2 d S TU P . .
C2 C 0.957(3) -0.5522(15) 0.8210(12) 0.066(5) Uani 1 1 d . . . . .
H2A H 1.046565 -0.488661 0.837430 0.079 Uiso 1 1 calc R . . . .
H2B H 0.946578 -0.614181 0.877885 0.079 Uiso 1 1 calc R . . . .
C1 C 0.741(3) -0.4883(15) 0.7990(13) 0.065(5) Uani 1 1 d . . . . .
H1A H 0.648172 -0.554065 0.794218 0.078 Uiso 1 1 calc R . . . .
H1B H 0.686823 -0.435117 0.855403 0.078 Uiso 1 1 calc R . . . .
N1 N 0.7449(16) -0.4119(10) 0.7080(8) 0.037(3) Uani 1 1 d . . . . .
H1C H 0.783568 -0.334971 0.718714 0.044 Uiso 1 1 calc R . . . .
H1D H 0.619239 -0.401664 0.683989 0.044 Uiso 1 1 calc R . . . .
N2 N 1.0394(17) -0.6161(9) 0.7270(8) 0.033(3) Uani 1 1 d . . . . .
H2C H 0.990614 -0.692237 0.725364 0.040 Uiso 1 1 calc R . . . .
H2D H 1.177993 -0.628260 0.724575 0.040 Uiso 1 1 calc R . . . .
N3 N 0.326(2) -0.1303(14) 0.9771(12) 0.008(3) Uani 0.5 1 d . U . . .
H3A H 0.208593 -0.117369 1.017054 0.009 Uiso 0.5 1 calc R . . . .
H3B H 0.292616 -0.121972 0.912673 0.009 Uiso 0.5 1 calc R . . . .
O13 O 0.8804(13) -0.3931(7) 0.4938(6) 0.025(2) Uani 1 1 d D . . . .
C4 C 0.564(4) -0.250(2) 1.085(2) 0.041(6) Uani 0.5 1 d . U . . .
H4 H 0.565644 -0.305584 1.142606 0.050 Uiso 0.5 1 calc R . . . .
C3 C 0.408(4) -0.248(2) 0.994(2) 0.039(6) Uani 0.5 1 d . U . . .
H3C H 0.485224 -0.279635 0.932341 0.047 Uiso 0.5 1 calc R . . . .
H3D H 0.298578 -0.303017 1.013147 0.047 Uiso 0.5 1 calc R . . . .
N4 N 0.678(3) -0.1640(17) 1.0651(15) 0.030(5) Uani 0.5 1 d . U . . .
H4A H 0.783205 -0.191246 1.020903 0.036 Uiso 0.5 1 calc R . . . .
H4B H 0.730795 -0.142444 1.121497 0.036 Uiso 0.5 1 calc R . . . .
H13 H 0.773(12) -0.368(11) 0.463(9) 0.045 Uiso 1 1 d DR . . . .
H12 H 0.668(16) -0.060(9) 0.570(10) 0.045 Uiso 1 1 d DR . . . .
H1 H 1.194(17) 0.051(9) 0.655(9) 0.045 Uiso 1 1 d DR . . . .
H11 H 0.978(14) -0.228(10) 0.497(10) 0.045 Uiso 1 1 d DR . . . .
O1W O 0.994(4) -0.2716(18) 0.9379(16) 0.075(7) Uani 0.5 1 d . U . . .


_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
Al1 O12 1.908(8) . ?
Al1 O12 1.908(8) 2_756 ?
Al1 O11 1.884(7) . ?
Al1 O11 1.884(7) 2_756 ?
Al1 O1 1.900(7) . ?
Al1 O1 1.900(7) 2_756 ?
Mo1 O11 2.295(7) . ?
Mo1 O9 1.929(8) . ?
Mo1 O8 1.707(7) . ?
Mo1 O4 1.682(8) . ?
Mo1 O2 1.949(8) . ?
Mo1 O1 2.274(7) . ?
Mo2 O12 2.296(7) . ?
Mo2 O11 2.275(8) 2_756 ?
Mo2 O10 1.910(7) . ?
Mo2 O7 1.707(7) . ?
Mo2 O5 1.709(8) . ?
Mo2 O2 1.934(7) 2_756 ?
Mo3 O12 2.338(7) . ?
Mo3 O10 1.937(7) . ?
Mo3 O9 1.938(7) . ?
Mo3 O6 1.690(8) . ?
Mo3 O3 1.693(7) . ?
Mo3 O1 2.296(8) . ?
O12 H12 0.85(2) . ?
O11 H11 0.85(2) . ?
O6 Cu3 2.513(8) . ?
O1 H1 0.85(2) . ?
Cu2 Cu2 2.909(3) 2_746 ?
Cu2 N1 1.987(10) . ?
Cu2 N2 1.973(10) . ?
Cu2 O13 1.937(8) . ?
Cu2 O13 1.960(9) 2_746 ?
Cu3 N3 1.907(15) . ?
Cu3 N3 1.907(15) 2_657 ?
Cu3 N4 2.150(18) 2_657 ?
Cu3 N4 2.150(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.53(2) . ?
C2 N2 1.469(17) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 N1 1.408(18) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C3 1.31(2) . ?
O13 H13 0.84(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.63(3) . ?
C4 N4 1.23(3) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?

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
O12 Al1 O12 180.0(4) 2_756 . ?
O11 Al1 O12 85.2(3) 2_756 . ?
O11 Al1 O12 85.2(3) . 2_756 ?
O11 Al1 O12 94.8(3) . . ?
O11 Al1 O12 94.8(3) 2_756 2_756 ?
O11 Al1 O11 180.0 . 2_756 ?
O11 Al1 O1 84.5(3) 2_756 2_756 ?
O11 Al1 O1 95.5(3) . 2_756 ?
O11 Al1 O1 84.5(3) . . ?
O11 Al1 O1 95.5(3) 2_756 . ?
O1 Al1 O12 85.4(3) . . ?
O1 Al1 O12 94.6(3) . 2_756 ?
O1 Al1 O12 94.6(3) 2_756 . ?
O1 Al1 O12 85.4(3) 2_756 2_756 ?
O1 Al1 O1 180.0 . 2_756 ?
O9 Mo1 O11 84.5(3) . . ?
O9 Mo1 O2 150.9(3) . . ?
O9 Mo1 O1 72.9(3) . . ?
O8 Mo1 O11 90.9(3) . . ?
O8 Mo1 O9 98.0(4) . . ?
O8 Mo1 O2 100.4(4) . . ?
O8 Mo1 O1 157.1(3) . . ?
O4 Mo1 O11 163.1(3) . . ?
O4 Mo1 O9 99.9(4) . . ?
O4 Mo1 O8 104.5(4) . . ?
O4 Mo1 O2 97.1(4) . . ?
O4 Mo1 O1 97.8(3) . . ?
O2 Mo1 O11 72.9(3) . . ?
O2 Mo1 O1 81.5(3) . . ?
O1 Mo1 O11 67.7(2) . . ?
O11 Mo2 O12 68.4(3) 2_756 . ?
O10 Mo2 O12 72.4(3) . . ?
O10 Mo2 O11 81.5(3) . 2_756 ?
O10 Mo2 O2 150.0(3) . 2_756 ?
O7 Mo2 O12 159.9(3) . . ?
O7 Mo2 O11 93.6(3) . 2_756 ?
O7 Mo2 O10 96.8(3) . . ?
O7 Mo2 O5 106.0(4) . . ?
O7 Mo2 O2 101.2(4) . 2_756 ?
O5 Mo2 O12 93.0(3) . . ?
O5 Mo2 O11 159.7(3) . 2_756 ?
O5 Mo2 O10 100.9(4) . . ?
O5 Mo2 O2 97.0(4) . 2_756 ?
O2 Mo2 O12 82.8(3) 2_756 . ?
O2 Mo2 O11 73.6(3) 2_756 2_756 ?
O10 Mo3 O12 71.0(3) . . ?
O10 Mo3 O9 148.5(3) . . ?
O10 Mo3 O1 82.8(3) . . ?
O9 Mo3 O12 81.8(3) . . ?
O9 Mo3 O1 72.3(3) . . ?
O6 Mo3 O12 97.7(4) . . ?
O6 Mo3 O10 99.8(4) . . ?
O6 Mo3 O9 99.2(4) . . ?
O6 Mo3 O3 104.6(4) . . ?
O6 Mo3 O1 163.7(3) . . ?
O3 Mo3 O12 156.5(4) . . ?
O3 Mo3 O10 97.5(3) . . ?
O3 Mo3 O9 101.7(4) . . ?
O3 Mo3 O1 90.9(4) . . ?
O1 Mo3 O12 67.7(3) . . ?
Al1 O12 Mo2 102.4(3) . . ?
Al1 O12 Mo3 102.5(3) . . ?
Al1 O12 H12 116(9) . . ?
Mo2 O12 Mo3 91.6(2) . . ?
Mo2 O12 H12 119(8) . . ?
Mo3 O12 H12 122(9) . . ?
Al1 O11 Mo1 103.7(3) . . ?
Al1 O11 Mo2 104.0(3) . 2_756 ?
Al1 O11 H11 118(8) . . ?
Mo1 O11 H11 117(9) . . ?
Mo2 O11 Mo1 91.9(3) 2_756 . ?
Mo2 O11 H11 118(9) 2_756 . ?
Mo2 O10 Mo3 119.5(3) . . ?
Mo1 O9 Mo3 117.1(4) . . ?
Mo3 O6 Cu3 134.7(4) . . ?
Mo2 O2 Mo1 115.5(3) 2_756 . ?
Al1 O1 Mo1 104.0(3) . . ?
Al1 O1 Mo3 104.3(3) . . ?
Al1 O1 H1 136(9) . . ?
Mo1 O1 Mo3 92.4(3) . . ?
Mo1 O1 H1 116(8) . . ?
Mo3 O1 H1 92(9) . . ?
N1 Cu2 Cu2 136.1(3) . 2_746 ?
N2 Cu2 Cu2 136.6(3) . 2_746 ?
N2 Cu2 N1 87.1(5) . . ?
O13 Cu2 Cu2 41.4(2) 2_746 2_746 ?
O13 Cu2 Cu2 42.0(2) . 2_746 ?
O13 Cu2 N1 172.1(4) 2_746 . ?
O13 Cu2 N1 94.6(4) . . ?
O13 Cu2 N2 95.3(4) 2_746 . ?
O13 Cu2 N2 176.4(4) . . ?
O13 Cu2 O13 83.4(3) . 2_746 ?
N3 Cu3 O6 85.9(5) . . ?
N3 Cu3 O6 94.1(5) 2_657 . ?
N3 Cu3 N3 180.0 . 2_657 ?
N3 Cu3 N4 80.2(6) . . ?
N3 Cu3 N4 99.8(6) 2_657 . ?
N3 Cu3 N4 80.2(6) 2_657 2_657 ?
N3 Cu3 N4 99.8(6) . 2_657 ?
N4 Cu3 O6 98.6(6) . . ?
N4 Cu3 O6 81.4(6) 2_657 . ?
N4 Cu3 N4 180.0 . 2_657 ?
H2A C2 H2B 108.8 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
N2 C2 H2A 110.6 . . ?
N2 C2 H2B 110.6 . . ?
N2 C2 C1 105.5(12) . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C1 C2 112.6(13) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
Cu2 N1 H1C 110.5 . . ?
Cu2 N1 H1D 110.5 . . ?
C1 N1 Cu2 106.0(9) . . ?
C1 N1 H1C 110.5 . . ?
C1 N1 H1D 110.5 . . ?
H1C N1 H1D 108.7 . . ?
Cu2 N2 H2C 110.1 . . ?
Cu2 N2 H2D 110.1 . . ?
C2 N2 Cu2 108.0(9) . . ?
C2 N2 H2C 110.1 . . ?
C2 N2 H2D 110.1 . . ?
H2C N2 H2D 108.4 . . ?
Cu3 N3 H3A 108.5 . . ?
Cu3 N3 H3B 108.5 . . ?
H3A N3 H3B 107.5 . . ?
C3 N3 Cu3 115.2(14) . . ?
C3 N3 H3A 108.5 . . ?
C3 N3 H3B 108.5 . . ?
Cu2 O13 Cu2 96.6(3) . 2_746 ?
Cu2 O13 H13 102(9) 2_746 . ?
Cu2 O13 H13 137(9) . . ?
C3 C4 H4 126.3 . . ?
N4 C4 H4 126.3 . . ?
N4 C4 C3 107(2) . . ?
N3 C3 C4 109.1(19) . . ?
N3 C3 H3C 109.9 . . ?
N3 C3 H3D 109.9 . . ?
C4 C3 H3C 109.9 . . ?
C4 C3 H3D 109.9 . . ?
H3C C3 H3D 108.3 . . ?
Cu3 N4 H4A 109.9 . . ?
Cu3 N4 H4B 109.9 . . ?
C4 N4 Cu3 109.1(16) . . ?
C4 N4 H4A 109.9 . . ?
C4 N4 H4B 109.9 . . ?
H4A N4 H4B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Al1 O11 Mo1 96.0(3) 2_756 . . . ?
O12 Al1 O11 Mo1 -84.0(3) . . . . ?
O12 Al1 O11 Mo2 0.5(3) 2_756 . . 2_756 ?
O12 Al1 O11 Mo2 -179.5(3) . . . 2_756 ?
O12 Al1 O1 Mo1 94.3(3) . . . . ?
O12 Al1 O1 Mo1 -85.7(3) 2_756 . . . ?
O12 Al1 O1 Mo3 178.1(3) 2_756 . . . ?
O12 Al1 O1 Mo3 -1.9(3) . . . . ?
O12 Mo3 O6 Cu3 -166.4(5) . . . . ?
O11 Al1 O1 Mo1 -0.9(3) . . . . ?
O11 Al1 O1 Mo1 179.1(3) 2_756 . . . ?
O11 Al1 O1 Mo3 -97.2(3) . . . . ?
O11 Al1 O1 Mo3 82.8(3) 2_756 . . . ?
O10 Mo3 O6 Cu3 -94.4(6) . . . . ?
O9 Mo3 O6 Cu3 110.8(6) . . . . ?
O3 Mo3 O6 Cu3 6.1(7) . . . . ?
O1 Al1 O11 Mo1 -179.1(3) 2_756 . . . ?
O1 Al1 O11 Mo1 0.9(3) . . . . ?
O1 Al1 O11 Mo2 -94.6(3) . . . 2_756 ?
O1 Al1 O11 Mo2 85.4(3) 2_756 . . 2_756 ?
O1 Mo3 O6 Cu3 167.8(8) . . . . ?
Cu3 N3 C3 C4 32(3) . . . . ?
C2 C1 N1 Cu2 37.7(15) . . . . ?
C1 C2 N2 Cu2 37.3(14) . . . . ?
N2 C2 C1 N1 -51.4(17) . . . . ?
C3 C4 N4 Cu3 39(3) . . . . ?
N4 C4 C3 N3 -49(3) . . . . ?

_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_y_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1875452'
_audit_update_record             
;
2018-12-18 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;
_audit_creation_date             2018-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H40 Cr2 Cu3 Mo12 N12 O52, 6(H2 O)'
_chemical_formula_sum            'C14 H52 Cr2 Cu3 Mo12 N12 O58'
_chemical_formula_weight         2762.57
_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'
Cr Cr 0.3209 0.6236 '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                   6.4711(3)
_cell_length_b                   15.2046(6)
_cell_length_c                   16.6977(7)
_cell_angle_alpha                96.9610(10)
_cell_angle_beta                 99.6830(10)
_cell_angle_gamma                98.5300(10)
_cell_volume                     1583.48(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7344
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.366
_cell_measurement_theta_min      2.503
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.897
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1323
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8907
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                5030
_reflns_number_total             5390
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.110
_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)+(0.0224P)²+1.3408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0474
_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, All O(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 O15-H15 = O21-H21 = O17-H17 = O23-H23 = O18-H18 = O19-H19
 0.85 with sigma of 0.02
 H23-H5WA
 2.2 with sigma of 0.02
3.a Free rotating group:
 O3W(H15,H17,H18,H19,H21,H23,H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
3.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.15167(4) 0.40119(2) 0.82984(2) 0.01154(7) Uani 1 1 d . . . . .
Mo2 Mo 0.52738(4) 0.71607(2) 1.06916(2) 0.01143(7) Uani 1 1 d . . . . .
Mo3 Mo 0.18038(4) 0.61711(2) 0.90129(2) 0.01159(7) Uani 1 1 d . . . . .
Mo4 Mo 0.34911(4) -0.07959(2) 0.62863(2) 0.01334(7) Uani 1 1 d . . . . .
Mo5 Mo 0.14466(4) -0.19527(2) 0.44484(2) 0.01417(7) Uani 1 1 d . . . . .
Mo6 Mo 0.19957(4) 0.11633(2) 0.68578(2) 0.01289(7) Uani 1 1 d . . . . .
Cu1 Cu -0.500000 -0.500000 0.500000 0.01694(13) Uani 1 2 d S T P . .
Cu2 Cu -0.14735(7) 0.18426(3) 0.82693(3) 0.01816(10) Uani 1 1 d . . . . .
Cr1 Cr 0.000000 0.000000 0.500000 0.00972(15) Uani 1 2 d S T P . .
Cr2 Cr 0.500000 0.500000 1.000000 0.00937(15) Uani 1 2 d S T P . .
O1 O 0.3078(4) -0.17723(15) 0.66846(15) 0.0228(5) Uani 1 1 d . . . . .
O1W O -0.3213(4) -0.46667(16) 0.41725(15) 0.0264(6) Uani 1 1 d . . . . .
H1WA H -0.395604 -0.446819 0.377089 0.040 Uiso 1 1 d GR . . . .
H1WB H -0.284974 -0.514288 0.393089 0.040 Uiso 1 1 d GR . . . .
O2 O 0.1084(4) -0.28794(15) 0.49344(15) 0.0242(6) Uani 1 1 d . . . . .
O2W O -0.2110(4) -0.54617(17) 0.57627(17) 0.0319(6) Uani 1 1 d . . . . .
H2WA H -0.099137 -0.503946 0.585999 0.048 Uiso 1 1 d GR . . . .
H2WB H -0.172082 -0.590237 0.547382 0.048 Uiso 1 1 d GR . . . .
O3 O 0.3291(4) 0.76825(15) 1.10204(14) 0.0186(5) Uani 1 1 d . . . . .
O4 O 0.1602(4) 0.63987(15) 0.80336(14) 0.0215(5) Uani 1 1 d . . . . .
O5 O 0.1448(4) 0.20347(14) 0.61561(14) 0.0163(5) Uani 1 1 d . . . . .
O6 O 0.4544(4) 0.16078(15) 0.73214(14) 0.0220(5) Uani 1 1 d . . . . .
O7 O 0.7389(4) 0.79918(15) 1.07656(14) 0.0205(5) Uani 1 1 d . . . . .
O8 O -0.0495(4) 0.30835(14) 0.81774(14) 0.0192(5) Uani 1 1 d . . . . .
O9 O 0.1444(4) 0.43169(15) 0.73576(14) 0.0206(5) Uani 1 1 d . . . . .
O10 O 0.2658(4) -0.22622(17) 0.36603(16) 0.0285(6) Uani 1 1 d . . . . .
O11 O 0.6110(3) 0.66150(14) 1.16478(13) 0.0137(5) Uani 1 1 d . . . . .
O12 O 0.6095(4) -0.03186(15) 0.66736(14) 0.0210(5) Uani 1 1 d . . . . .
O13 O -0.0168(4) 0.66318(15) 0.93841(15) 0.0199(5) Uani 1 1 d . . . . .
O14 O 0.4298(3) 0.70109(14) 0.95237(13) 0.0139(5) Uani 1 1 d . . . . .
O15 O 0.0282(3) -0.11105(13) 0.54517(13) 0.0121(4) Uani 1 1 d D . . . .
O16 O 0.2020(3) -0.00758(14) 0.69658(13) 0.0151(5) Uani 1 1 d . . . . .
O17 O -0.1052(3) 0.05839(13) 0.59293(13) 0.0132(5) Uani 1 1 d D . . . .
O18 O 0.7148(3) 0.61098(13) 1.03401(13) 0.0119(4) Uani 1 1 d D . . . .
O19 O 0.2977(3) 0.57786(13) 1.02809(13) 0.0118(4) Uani 1 1 d D . . . .
O20 O 0.0414(4) 0.14196(15) 0.75789(14) 0.0188(5) Uani 1 1 d . . . . .
O21 O 0.2857(3) 0.04745(13) 0.56949(13) 0.0126(5) Uani 1 1 d D . . . .
O22 O 0.3902(3) -0.12204(14) 0.51837(14) 0.0165(5) Uani 1 1 d . . . . .
O23 O 0.4046(3) 0.52097(13) 0.88663(12) 0.0113(4) Uani 1 1 d D . . . .
O24 O 0.0159(3) 0.49195(14) 0.88144(13) 0.0141(5) Uani 1 1 d . . . . .
N1 N -0.2227(5) 0.06520(19) 0.8566(2) 0.0265(7) Uani 1 1 d . . . . .
N2 N -0.4003(8) -0.0497(2) 0.9018(3) 0.0707(16) Uani 1 1 d . . . . .
N3 N -0.2193(6) -0.07132(19) 0.8793(2) 0.0313(8) Uani 1 1 d . . . . .
N4 N -0.4031(4) -0.37637(17) 0.56190(17) 0.0177(6) Uani 1 1 d . . . . .
N5 N -0.2642(4) -0.26393(17) 0.65772(17) 0.0176(6) Uani 1 1 d . . . . .
N6 N -0.2693(5) -0.23031(18) 0.58624(17) 0.0202(6) Uani 1 1 d . . . . .
C1 C -0.3946(9) 0.0330(3) 0.8871(4) 0.0603(16) Uani 1 1 d . . . . .
H1 H -0.499325 0.066583 0.896636 0.072 Uiso 1 1 calc R . . . .
C2 C -0.1189(6) -0.0030(2) 0.8509(2) 0.0236(8) Uani 1 1 d . . . . .
H2 H 0.005676 -0.003025 0.830044 0.028 Uiso 1 1 calc R . . . .
C3 C -0.1691(7) -0.1621(2) 0.8839(2) 0.0334(10) Uani 1 1 d . . . . .
H3A H -0.218809 -0.184623 0.930480 0.040 Uiso 1 1 calc R . . . .
H3B H -0.016077 -0.159112 0.892491 0.040 Uiso 1 1 calc R . . . .
C4 C -0.2730(7) -0.2269(2) 0.8055(2) 0.0274(8) Uani 1 1 d . . . . .
H4A H -0.262670 -0.288140 0.814416 0.033 Uiso 1 1 calc R . . . .
H4B H -0.422536 -0.222730 0.791768 0.033 Uiso 1 1 calc R . . . .
C5 C -0.1652(6) -0.2048(2) 0.7357(2) 0.0244(8) Uani 1 1 d . . . . .
H5A H -0.171245 -0.142824 0.728603 0.029 Uiso 1 1 calc R . . . .
H5B H -0.016547 -0.210551 0.749378 0.029 Uiso 1 1 calc R . . . .
C6 C -0.3537(5) -0.2997(2) 0.5301(2) 0.0198(7) Uani 1 1 d . . . . .
H6 H -0.377578 -0.296850 0.474025 0.024 Uiso 1 1 calc R . . . .
C7 C -0.3444(6) -0.3505(2) 0.6423(2) 0.0206(8) Uani 1 1 d . . . . .
H7 H -0.357775 -0.387832 0.681960 0.025 Uiso 1 1 calc R . . . .
O3W O -0.1275(4) -0.60677(17) 0.36924(16) 0.0322(6) Uani 1 1 d . . . . .
H15 H -0.065067 -0.139876 0.566324 0.048 Uiso 1 1 d DG . . . .
H17 H -0.196477 0.027014 0.614215 0.048 Uiso 1 1 d DG . . . .
H18 H 0.790526 0.623675 1.000252 0.048 Uiso 1 1 d DG . . . .
H19 H 0.198980 0.557014 1.050775 0.048 Uiso 1 1 d DG . . . .
H21 H 0.368749 0.075315 0.544002 0.048 Uiso 1 1 d DG . . . .
H23 H 0.492803 0.532054 0.855723 0.048 Uiso 1 1 d DG . . . .
H3WA H -0.158085 -0.650626 0.394784 0.048 Uiso 1 1 d G . . . .
H3WB H -0.169268 -0.628616 0.318774 0.048 Uiso 1 1 d G . . . .
O4W O -0.5216(5) -0.36181(17) 0.31546(18) 0.0325(6) Uani 1 1 d . . . . .
H4WA H -0.613295 -0.332764 0.331702 0.049 Uiso 1 1 d G . . . .
H4WB H -0.445597 -0.324608 0.293672 0.049 Uiso 1 1 d G . . . .
O5W O 0.6523(4) 0.52280(16) 0.78072(15) 0.0221(5) Uani 1 1 d . . . . .
H5WA H 0.776744 0.519568 0.805036 0.033 Uiso 1 1 d DG . . . .
H5WB H 0.599040 0.473811 0.748941 0.033 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 O8 1.739(2) . ?
Mo1 O9 1.686(2) . ?
Mo1 O11 1.919(2) 2_667 ?
Mo1 O18 2.332(2) 2_667 ?
Mo1 O23 2.252(2) . ?
Mo1 O24 1.935(2) . ?
Mo2 O3 1.735(2) . ?
Mo2 O7 1.697(2) . ?
Mo2 O11 1.922(2) . ?
Mo2 O14 1.921(2) . ?
Mo2 O18 2.226(2) . ?
Mo2 O19 2.340(2) . ?
Mo3 O4 1.700(2) . ?
Mo3 O13 1.712(2) . ?
Mo3 O14 1.904(2) . ?
Mo3 O19 2.305(2) . ?
Mo3 O23 2.228(2) . ?
Mo3 O24 1.998(2) . ?
Mo4 O1 1.703(2) . ?
Mo4 O12 1.715(2) . ?
Mo4 O15 2.248(2) . ?
Mo4 O16 1.940(2) . ?
Mo4 O21 2.332(2) . ?
Mo4 O22 1.950(2) . ?
Mo5 O2 1.715(2) . ?
Mo5 O5 1.951(2) 2_556 ?
Mo5 O10 1.695(2) . ?
Mo5 O15 2.281(2) . ?
Mo5 O17 2.284(2) 2_556 ?
Mo5 O22 1.939(2) . ?
Mo6 O5 1.905(2) . ?
Mo6 O6 1.700(2) . ?
Mo6 O16 1.916(2) . ?
Mo6 O17 2.279(2) . ?
Mo6 O20 1.752(2) . ?
Mo6 O21 2.285(2) . ?
Cu1 O1W 2.009(2) . ?
Cu1 O1W 2.009(2) 2_446 ?
Cu1 O2W 2.327(2) 2_446 ?
Cu1 O2W 2.327(2) . ?
Cu1 N4 1.989(3) 2_446 ?
Cu1 N4 1.989(3) . ?
Cu2 O3 1.956(2) 2_567 ?
Cu2 O8 1.932(2) . ?
Cu2 O20 1.939(2) . ?
Cu2 N1 1.949(3) . ?
Cr1 O15 1.951(2) . ?
Cr1 O15 1.951(2) 2_556 ?
Cr1 O17 1.965(2) . ?
Cr1 O17 1.965(2) 2_556 ?
Cr1 O21 1.991(2) 2_556 ?
Cr1 O21 1.991(2) . ?
Cr2 O18 1.977(2) 2_667 ?
Cr2 O18 1.977(2) . ?
Cr2 O19 1.967(2) 2_667 ?
Cr2 O19 1.967(2) . ?
Cr2 O23 1.969(2) . ?
Cr2 O23 1.969(2) 2_667 ?
O1W H1WA 0.8691 . ?
O1W H1WB 0.8684 . ?
O2W H2WA 0.8716 . ?
O2W H2WB 0.8705 . ?
O15 H15 0.8439 . ?
O17 H17 0.8549 . ?
O18 H18 0.8283 . ?
O19 H19 0.8379 . ?
O21 H21 0.8383 . ?
O23 H23 0.8439 . ?
N1 C1 1.351(5) . ?
N1 C2 1.319(4) . ?
N2 N3 1.361(5) . ?
N2 C1 1.307(6) . ?
N3 C2 1.323(5) . ?
N3 C3 1.472(4) . ?
N4 C6 1.356(4) . ?
N4 C7 1.326(4) . ?
N5 N6 1.351(4) . ?
N5 C5 1.476(4) . ?
N5 C7 1.318(4) . ?
N6 C6 1.307(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.502(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
O3W H3WA 0.8508 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8504 . ?
O4W H4WB 0.8497 . ?
O5W H5WA 0.8498 . ?
O5W H5WB 0.8496 . ?

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
O8 Mo1 O11 98.09(10) . 2_667 ?
O8 Mo1 O18 93.76(9) . 2_667 ?
O8 Mo1 O23 162.19(9) . . ?
O8 Mo1 O24 99.51(10) . . ?
O9 Mo1 O8 105.82(11) . . ?
O9 Mo1 O11 99.74(10) . 2_667 ?
O9 Mo1 O18 159.18(10) . 2_667 ?
O9 Mo1 O23 91.34(10) . . ?
O9 Mo1 O24 100.83(10) . . ?
O11 Mo1 O18 69.93(8) 2_667 2_667 ?
O11 Mo1 O23 83.36(8) 2_667 . ?
O11 Mo1 O24 148.02(9) 2_667 . ?
O23 Mo1 O18 69.95(7) . 2_667 ?
O24 Mo1 O18 82.44(8) . 2_667 ?
O24 Mo1 O23 71.97(8) . . ?
O3 Mo2 O11 98.64(10) . . ?
O3 Mo2 O14 99.84(10) . . ?
O3 Mo2 O18 161.78(9) . . ?
O3 Mo2 O19 92.34(9) . . ?
O7 Mo2 O3 105.82(11) . . ?
O7 Mo2 O11 101.57(10) . . ?
O7 Mo2 O14 98.20(10) . . ?
O7 Mo2 O18 91.67(10) . . ?
O7 Mo2 O19 160.58(10) . . ?
O11 Mo2 O18 72.31(8) . . ?
O11 Mo2 O19 81.96(8) . . ?
O14 Mo2 O11 148.01(9) . . ?
O14 Mo2 O18 82.27(8) . . ?
O14 Mo2 O19 71.43(8) . . ?
O18 Mo2 O19 71.03(7) . . ?
O4 Mo3 O13 104.93(11) . . ?
O4 Mo3 O14 99.64(10) . . ?
O4 Mo3 O19 164.17(10) . . ?
O4 Mo3 O23 94.30(10) . . ?
O4 Mo3 O24 100.57(10) . . ?
O13 Mo3 O14 102.69(10) . . ?
O13 Mo3 O19 90.38(9) . . ?
O13 Mo3 O23 157.70(9) . . ?
O13 Mo3 O24 93.67(10) . . ?
O14 Mo3 O19 72.52(8) . . ?
O14 Mo3 O23 84.74(8) . . ?
O14 Mo3 O24 149.67(9) . . ?
O23 Mo3 O19 71.61(7) . . ?
O24 Mo3 O19 82.12(8) . . ?
O24 Mo3 O23 71.41(8) . . ?
O1 Mo4 O12 105.89(11) . . ?
O1 Mo4 O15 92.70(10) . . ?
O1 Mo4 O16 98.86(10) . . ?
O1 Mo4 O21 161.30(10) . . ?
O1 Mo4 O22 102.10(11) . . ?
O12 Mo4 O15 160.04(10) . . ?
O12 Mo4 O16 101.27(10) . . ?
O12 Mo4 O21 91.54(9) . . ?
O12 Mo4 O22 96.40(10) . . ?
O15 Mo4 O21 71.09(7) . . ?
O16 Mo4 O15 82.56(8) . . ?
O16 Mo4 O21 70.49(8) . . ?
O16 Mo4 O22 147.62(9) . . ?
O22 Mo4 O15 72.12(8) . . ?
O22 Mo4 O21 82.20(8) . . ?
O2 Mo5 O5 99.36(10) . 2_556 ?
O2 Mo5 O15 90.76(10) . . ?
O2 Mo5 O17 159.44(10) . 2_556 ?
O2 Mo5 O22 101.14(10) . . ?
O5 Mo5 O15 83.76(8) 2_556 . ?
O5 Mo5 O17 71.26(8) 2_556 2_556 ?
O10 Mo5 O2 105.53(12) . . ?
O10 Mo5 O5 99.68(11) . 2_556 ?
O10 Mo5 O15 162.43(10) . . ?
O10 Mo5 O17 94.25(10) . 2_556 ?
O10 Mo5 O22 98.32(11) . . ?
O15 Mo5 O17 70.38(7) . 2_556 ?
O22 Mo5 O5 147.89(9) . 2_556 ?
O22 Mo5 O15 71.56(8) . . ?
O22 Mo5 O17 81.09(8) . 2_556 ?
O5 Mo6 O16 148.05(9) . . ?
O5 Mo6 O17 72.13(8) . . ?
O5 Mo6 O21 80.98(8) . . ?
O6 Mo6 O5 99.64(10) . . ?
O6 Mo6 O16 99.51(10) . . ?
O6 Mo6 O17 164.81(10) . . ?
O6 Mo6 O20 106.01(11) . . ?
O6 Mo6 O21 95.45(10) . . ?
O16 Mo6 O17 83.05(8) . . ?
O16 Mo6 O21 71.94(8) . . ?
O17 Mo6 O21 70.98(7) . . ?
O20 Mo6 O5 99.97(10) . . ?
O20 Mo6 O16 99.01(10) . . ?
O20 Mo6 O17 88.23(9) . . ?
O20 Mo6 O21 157.95(9) . . ?
O1W Cu1 O1W 180.00(8) 2_446 . ?
O1W Cu1 O2W 90.22(10) 2_446 . ?
O1W Cu1 O2W 90.22(10) . 2_446 ?
O1W Cu1 O2W 89.78(10) . . ?
O1W Cu1 O2W 89.78(10) 2_446 2_446 ?
O2W Cu1 O2W 180.00(12) . 2_446 ?
N4 Cu1 O1W 88.90(11) 2_446 2_446 ?
N4 Cu1 O1W 91.09(11) 2_446 . ?
N4 Cu1 O1W 88.91(11) . . ?
N4 Cu1 O1W 91.09(11) . 2_446 ?
N4 Cu1 O2W 90.64(10) 2_446 . ?
N4 Cu1 O2W 90.64(10) . 2_446 ?
N4 Cu1 O2W 89.36(10) 2_446 2_446 ?
N4 Cu1 O2W 89.36(10) . . ?
N4 Cu1 N4 180.00(8) 2_446 . ?
O8 Cu2 O3 85.72(9) . 2_567 ?
O8 Cu2 O20 92.11(10) . . ?
O8 Cu2 N1 169.86(12) . . ?
O20 Cu2 O3 177.55(10) . 2_567 ?
O20 Cu2 N1 92.00(11) . . ?
N1 Cu2 O3 89.96(11) . 2_567 ?
O15 Cr1 O15 180.0 . 2_556 ?
O15 Cr1 O17 84.42(9) . 2_556 ?
O15 Cr1 O17 84.42(9) 2_556 . ?
O15 Cr1 O17 95.58(9) . . ?
O15 Cr1 O17 95.58(9) 2_556 2_556 ?
O15 Cr1 O21 95.01(8) . 2_556 ?
O15 Cr1 O21 95.01(8) 2_556 . ?
O15 Cr1 O21 84.99(8) 2_556 2_556 ?
O15 Cr1 O21 84.99(8) . . ?
O17 Cr1 O17 180.0 2_556 . ?
O17 Cr1 O21 84.11(9) . . ?
O17 Cr1 O21 95.89(9) 2_556 . ?
O17 Cr1 O21 95.89(9) . 2_556 ?
O17 Cr1 O21 84.11(9) 2_556 2_556 ?
O21 Cr1 O21 180.0 2_556 . ?
O18 Cr2 O18 180.0 2_667 . ?
O19 Cr2 O18 84.61(9) 2_667 2_667 ?
O19 Cr2 O18 84.61(9) . . ?
O19 Cr2 O18 95.39(9) 2_667 . ?
O19 Cr2 O18 95.39(9) . 2_667 ?
O19 Cr2 O19 180.0 2_667 . ?
O19 Cr2 O23 84.76(9) 2_667 2_667 ?
O19 Cr2 O23 95.24(9) 2_667 . ?
O19 Cr2 O23 84.76(9) . . ?
O19 Cr2 O23 95.24(9) . 2_667 ?
O23 Cr2 O18 83.52(9) 2_667 . ?
O23 Cr2 O18 83.51(9) . 2_667 ?
O23 Cr2 O18 96.48(9) . . ?
O23 Cr2 O18 96.49(9) 2_667 2_667 ?
O23 Cr2 O23 180.00(11) . 2_667 ?
Cu1 O1W H1WA 110.8 . . ?
Cu1 O1W H1WB 110.3 . . ?
H1WA O1W H1WB 103.3 . . ?
Cu1 O2W H2WA 110.7 . . ?
Cu1 O2W H2WB 110.2 . . ?
H2WA O2W H2WB 103.4 . . ?
Mo2 O3 Cu2 161.15(14) . 2_567 ?
Mo6 O5 Mo5 118.23(11) . 2_556 ?
Mo1 O8 Cu2 151.46(14) . . ?
Mo1 O11 Mo2 119.27(11) 2_667 . ?
Mo3 O14 Mo2 120.47(11) . . ?
Mo4 O15 Mo5 93.58(8) . . ?
Mo4 O15 H15 112.4 . . ?
Mo5 O15 H15 114.6 . . ?
Cr1 O15 Mo4 104.06(9) . . ?
Cr1 O15 Mo5 102.85(9) . . ?
Cr1 O15 H15 124.6 . . ?
Mo6 O16 Mo4 120.39(11) . . ?
Mo5 O17 H17 123.4 2_556 . ?
Mo6 O17 Mo5 92.99(7) . 2_556 ?
Mo6 O17 H17 112.0 . . ?
Cr1 O17 Mo5 102.32(9) . 2_556 ?
Cr1 O17 Mo6 102.96(9) . . ?
Cr1 O17 H17 118.7 . . ?
Mo1 O18 H18 123.9 2_667 . ?
Mo2 O18 Mo1 93.27(8) . 2_667 ?
Mo2 O18 H18 114.5 . . ?
Cr2 O18 Mo1 101.71(9) . 2_667 ?
Cr2 O18 Mo2 104.01(9) . . ?
Cr2 O18 H18 115.7 . . ?
Mo2 O19 H19 126.9 . . ?
Mo3 O19 Mo2 91.22(7) . . ?
Mo3 O19 H19 113.6 . . ?
Cr2 O19 Mo2 100.34(9) . . ?
Cr2 O19 Mo3 100.42(9) . . ?
Cr2 O19 H19 118.5 . . ?
Mo6 O20 Cu2 170.91(14) . . ?
Mo4 O21 H21 124.2 . . ?
Mo6 O21 Mo4 92.91(8) . . ?
Mo6 O21 H21 121.2 . . ?
Cr1 O21 Mo4 99.86(8) . . ?
Cr1 O21 Mo6 101.92(9) . . ?
Cr1 O21 H21 112.4 . . ?
Mo5 O22 Mo4 116.15(11) . . ?
Mo1 O23 H23 111.7 . . ?
Mo3 O23 Mo1 95.70(8) . . ?
Mo3 O23 H23 117.2 . . ?
Cr2 O23 Mo1 104.83(9) . . ?
Cr2 O23 Mo3 103.04(9) . . ?
Cr2 O23 H23 120.9 . . ?
Mo1 O24 Mo3 115.21(11) . . ?
C1 N1 Cu2 128.0(3) . . ?
C2 N1 Cu2 128.1(3) . . ?
C2 N1 C1 103.9(3) . . ?
C1 N2 N3 102.9(4) . . ?
N2 N3 C3 120.2(3) . . ?
C2 N3 N2 109.9(3) . . ?
C2 N3 C3 129.8(3) . . ?
C6 N4 Cu1 126.9(2) . . ?
C7 N4 Cu1 129.0(2) . . ?
C7 N4 C6 103.5(3) . . ?
N6 N5 C5 119.3(3) . . ?
C7 N5 N6 109.5(3) . . ?
C7 N5 C5 131.1(3) . . ?
C6 N6 N5 103.9(3) . . ?
N1 C1 H1 123.1 . . ?
N2 C1 N1 113.8(4) . . ?
N2 C1 H1 123.1 . . ?
N1 C2 N3 109.5(3) . . ?
N1 C2 H2 125.3 . . ?
N3 C2 H2 125.3 . . ?
N3 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
N3 C3 C4 111.5(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.3(3) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N5 C5 C4 112.5(3) . . ?
N5 C5 H5A 109.1 . . ?
N5 C5 H5B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N4 C6 H6 123.5 . . ?
N6 C6 N4 113.1(3) . . ?
N6 C6 H6 123.5 . . ?
N4 C7 H7 125.0 . . ?
N5 C7 N4 110.0(3) . . ?
N5 C7 H7 125.0 . . ?
H3WA O3W H3WB 104.4 . . ?
H4WA O4W H4WB 104.5 . . ?
H5WA O5W H5WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N4 C6 N6 -171.8(2) . . . . ?
Cu1 N4 C7 N5 171.6(2) . . . . ?
Cu2 N1 C1 N2 -179.3(4) . . . . ?
Cu2 N1 C2 N3 178.4(3) . . . . ?
O7 Mo2 O3 Cu2 -93.4(4) . . . 2_567 ?
O9 Mo1 O8 Cu2 122.7(3) . . . . ?
O11 Mo1 O8 Cu2 20.1(3) 2_667 . . . ?
O11 Mo2 O3 Cu2 11.3(4) . . . 2_567 ?
O14 Mo2 O3 Cu2 165.0(4) . . . 2_567 ?
O18 Mo1 O8 Cu2 -50.1(3) 2_667 . . . ?
O18 Mo2 O3 Cu2 69.8(6) . . . 2_567 ?
O19 Mo2 O3 Cu2 93.5(4) . . . 2_567 ?
O23 Mo1 O8 Cu2 -73.3(5) . . . . ?
O24 Mo1 O8 Cu2 -133.0(3) . . . . ?
N2 N3 C2 N1 2.5(5) . . . . ?
N2 N3 C3 C4 86.7(5) . . . . ?
N3 N2 C1 N1 0.1(7) . . . . ?
N3 C3 C4 C5 71.1(4) . . . . ?
N5 N6 C6 N4 -0.1(4) . . . . ?
N6 N5 C5 C4 146.4(3) . . . . ?
N6 N5 C7 N4 0.2(4) . . . . ?
C1 N1 C2 N3 -2.2(5) . . . . ?
C1 N2 N3 C2 -1.6(6) . . . . ?
C1 N2 N3 C3 -177.8(4) . . . . ?
C2 N1 C1 N2 1.3(7) . . . . ?
C2 N3 C3 C4 -88.8(5) . . . . ?
C3 N3 C2 N1 178.3(4) . . . . ?
C3 C4 C5 N5 -178.2(3) . . . . ?
C5 N5 N6 C6 176.3(3) . . . . ?
C5 N5 C7 N4 -175.7(3) . . . . ?
C6 N4 C7 N5 -0.2(4) . . . . ?
C7 N4 C6 N6 0.2(4) . . . . ?
C7 N5 N6 C6 -0.1(4) . . . . ?
C7 N5 C5 C4 -38.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
