# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1471018'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;
_audit_creation_date             2016-10-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.10.10 svn.r3347 for OlexSys, GUI svn.r5252)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H60 Mo5 N8 O23 P2 Zn2, 11(O)'
_chemical_formula_sum            'C36 H60 Mo5 N8 O34 P2 Zn2'
_chemical_formula_weight         1821.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 C18 N4 H18 P1 Mo7 O23'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8566(5)
_cell_length_b                   19.7359(8)
_cell_length_c                   26.2178(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.164(4)
_cell_angle_gamma                90
_cell_volume                     6038.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.7950
_cell_measurement_theta_min      3.1610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24542
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  -36.50   0.8500   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2084  132.0000 -141.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   25.10   0.8500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4428  -57.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   59.10   0.8500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4428  -19.0000  150.0000 126

#__ type_ start__ end____ width___ exp.time_
  4 omega   31.00   90.50   0.8500   50.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4428   19.0000  -30.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0098296000
_diffrn_orient_matrix_UB_12      0.0023614000
_diffrn_orient_matrix_UB_13      0.0274079000
_diffrn_orient_matrix_UB_21      -0.0114276000
_diffrn_orient_matrix_UB_22      -0.0351332000
_diffrn_orient_matrix_UB_23      0.0016853000
_diffrn_orient_matrix_UB_31      0.0589186000
_diffrn_orient_matrix_UB_32      -0.0072078000
_diffrn_orient_matrix_UB_33      0.0007886000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8382
_reflns_number_total             10612
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2008)'
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         10612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.127
_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)+(0.0364P)²+125.6111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C30(H30A,H30B),
 C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.43992(7) 0.62910(4) 0.66839(3) 0.0210(2) Uani 1 1 d . . . . .
Mo2 Mo 0.46726(8) 0.73448(5) 0.56987(3) 0.0241(2) Uani 1 1 d . . . . .
Mo3 Mo 0.72974(8) 0.55985(5) 0.71037(4) 0.0273(2) Uani 1 1 d . . . . .
Mo4 Mo 0.71312(9) 0.69486(6) 0.52685(4) 0.0341(3) Uani 1 1 d . . . . .
Mo5 Mo 0.86349(8) 0.58115(6) 0.60883(4) 0.0347(3) Uani 1 1 d . . . . .
Zn1 Zn 0.82903(11) 0.85773(6) 0.68942(5) 0.0296(3) Uani 1 1 d . . . . .
Zn2 Zn 0.40870(10) 0.73584(6) 0.78059(5) 0.0261(3) Uani 1 1 d . . . . .
P1 P 0.7072(2) 0.71172(13) 0.65713(10) 0.0212(6) Uani 1 1 d . . . . .
P2 P 0.5711(2) 0.56482(14) 0.57838(10) 0.0253(6) Uani 1 1 d . . . . .
O1 O 0.7223(6) 0.7870(4) 0.6655(3) 0.0323(18) Uani 1 1 d . . . . .
O2 O 0.7448(6) 0.6717(4) 0.7061(3) 0.0265(16) Uani 1 1 d . . . . .
O3 O 0.5758(5) 0.6986(3) 0.6392(3) 0.0205(15) Uani 1 1 d . . . . .
O4 O 0.7722(6) 0.6869(4) 0.6146(3) 0.0292(17) Uani 1 1 d . . . . .
O5 O 0.8253(7) 0.7483(5) 0.5233(4) 0.051(2) Uani 1 1 d . . . . .
O6 O 0.4723(6) 0.5580(3) 0.6079(3) 0.0257(16) Uani 1 1 d . . . . .
O7 O 0.6527(8) 0.6826(5) 0.4631(3) 0.055(3) Uani 1 1 d . . . . .
O8 O 0.6043(6) 0.7591(4) 0.5477(3) 0.0308(17) Uani 1 1 d . . . . .
O9 O 0.4355(7) 0.8126(4) 0.5925(3) 0.0368(19) Uani 1 1 d . . . . .
O10 O 0.3720(6) 0.6786(4) 0.6076(3) 0.0262(16) Uani 1 1 d . . . . .
O11 O 0.4306(6) 0.6907(4) 0.7160(3) 0.0280(17) Uani 1 1 d . . . . .
O12 O 0.3298(6) 0.5783(4) 0.6759(3) 0.0361(19) Uani 1 1 d . . . . .
O13 O 0.5599(6) 0.6328(4) 0.5478(3) 0.0294(17) Uani 1 1 d . . . . .
O14 O 0.7840(7) 0.5672(4) 0.7753(3) 0.041(2) Uani 1 1 d . . . . .
O15 O 0.7134(7) 0.4751(4) 0.7038(4) 0.044(2) Uani 1 1 d . . . . .
O16 O 0.8657(6) 0.5692(4) 0.6812(3) 0.0303(17) Uani 1 1 d . . . . .
O17 O 0.5714(7) 0.5048(4) 0.5408(3) 0.042(2) Uani 1 1 d . . . . .
O18 O 0.7899(7) 0.6087(5) 0.5390(3) 0.041(2) Uani 1 1 d . . . . .
O19 O 0.9916(7) 0.6239(5) 0.6131(4) 0.054(3) Uani 1 1 d . . . . .
O20 O 0.8955(7) 0.5001(4) 0.5910(4) 0.048(2) Uani 1 1 d . . . . .
O21 O 0.6842(6) 0.5614(4) 0.6178(3) 0.0306(17) Uani 1 1 d . . . . .
O22 O 0.3748(6) 0.7258(4) 0.5117(3) 0.0357(19) Uani 1 1 d . . . . .
O23 O 0.5693(6) 0.5833(3) 0.7052(3) 0.0261(16) Uani 1 1 d . . . . .
N1 N 0.9292(9) 0.9490(5) 0.7220(4) 0.043(3) Uani 1 1 d . . . . .
N2 N 0.7630(9) 0.9321(5) 0.6372(4) 0.039(2) Uani 1 1 d . . . . .
N3 N 0.9874(8) 0.8335(5) 0.6734(4) 0.036(2) Uani 1 1 d . . . . .
N4 N 0.8082(8) 0.8568(5) 0.7668(4) 0.034(2) Uani 1 1 d . . . . .
N5 N 0.3827(8) 0.7933(5) 0.8505(4) 0.029(2) Uani 1 1 d . . . . .
N6 N 0.4741(8) 0.8275(5) 0.7647(4) 0.030(2) Uani 1 1 d . . . . .
N7 N 0.2343(8) 0.7243(5) 0.7752(3) 0.030(2) Uani 1 1 d . . . . .
N8 N 0.5027(8) 0.6763(5) 0.8381(4) 0.034(2) Uani 1 1 d . . . . .
C1 C 0.6706(11) 0.9216(7) 0.5993(5) 0.045(3) Uani 1 1 d . . . . .
H1 H 0.6374 0.8788 0.5959 0.054 Uiso 1 1 calc R . . . .
C2 C 0.6254(14) 0.9709(9) 0.5665(6) 0.069(5) Uani 1 1 d . . . . .
H2 H 0.5636 0.9624 0.5401 0.083 Uiso 1 1 calc R . . . .
C3 C 0.6754(16) 1.0369(9) 0.5736(8) 0.077(5) Uani 1 1 d . . . . .
H3 H 0.6439 1.0731 0.5533 0.093 Uiso 1 1 calc R . . . .
C4 C 0.7677(17) 1.0452(8) 0.6099(8) 0.076(5) Uani 1 1 d . . . . .
H4 H 0.8031 1.0874 0.6145 0.091 Uiso 1 1 calc R . . . .
C5 C 0.8105(13) 0.9922(7) 0.6403(6) 0.052(4) Uani 1 1 d . . . . .
C6 C 0.9219(12) 0.9988(7) 0.6807(6) 0.053(4) Uani 1 1 d . . . . .
H6A H 0.9872 0.9934 0.6634 0.063 Uiso 1 1 calc R . . . .
H6B H 0.9256 1.0439 0.6957 0.063 Uiso 1 1 calc R . . . .
C7 C 1.0083(12) 0.7877(7) 0.6390(5) 0.047(3) Uani 1 1 d . . . . .
H7 H 0.9486 0.7604 0.6229 0.056 Uiso 1 1 calc R . . . .
C8 C 1.1170(12) 0.7793(8) 0.6261(7) 0.059(4) Uani 1 1 d . . . . .
H8 H 1.1306 0.7470 0.6021 0.071 Uiso 1 1 calc R . . . .
C9 C 1.2019(12) 0.8202(10) 0.6503(7) 0.070(5) Uani 1 1 d . . . . .
H9 H 1.2743 0.8167 0.6415 0.085 Uiso 1 1 calc R . . . .
C10 C 1.1849(12) 0.8673(10) 0.6877(6) 0.066(5) Uani 1 1 d . . . . .
H10 H 1.2448 0.8933 0.7052 0.079 Uiso 1 1 calc R . . . .
C11 C 1.0748(10) 0.8737(7) 0.6974(5) 0.043(3) Uani 1 1 d . . . . .
C12 C 1.0465(11) 0.9225(7) 0.7370(6) 0.055(4) Uani 1 1 d . . . . .
H12A H 1.0537 0.8998 0.7702 0.065 Uiso 1 1 calc R . . . .
H12B H 1.1005 0.9598 0.7406 0.065 Uiso 1 1 calc R . . . .
C13 C 0.7666(9) 0.8048(6) 0.7897(5) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.7369 0.7680 0.7696 0.043 Uiso 1 1 calc R . . . .
C14 C 0.7657(11) 0.8034(8) 0.8425(5) 0.048(3) Uani 1 1 d . . . . .
H14 H 0.7393 0.7653 0.8576 0.057 Uiso 1 1 calc R . . . .
C15 C 0.8033(13) 0.8574(9) 0.8715(6) 0.064(5) Uani 1 1 d . . . . .
H15 H 0.8030 0.8572 0.9069 0.077 Uiso 1 1 calc R . . . .
C16 C 0.8432(13) 0.9141(8) 0.8480(6) 0.057(4) Uani 1 1 d . . . . .
H16 H 0.8670 0.9527 0.8673 0.068 Uiso 1 1 calc R . . . .
C17 C 0.8465(11) 0.9119(7) 0.7955(5) 0.045(3) Uani 1 1 d . . . . .
C18 C 0.8800(12) 0.9708(7) 0.7667(6) 0.050(4) Uani 1 1 d . . . . .
H18A H 0.8132 0.9989 0.7550 0.060 Uiso 1 1 calc R . . . .
H18B H 0.9356 0.9979 0.7896 0.060 Uiso 1 1 calc R . . . .
C19 C 0.4961(10) 0.8452(6) 0.7190(4) 0.033(3) Uani 1 1 d . . . . .
H19 H 0.4883 0.8128 0.6929 0.039 Uiso 1 1 calc R . . . .
C20 C 0.5302(11) 0.9096(7) 0.7082(5) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.5395 0.9220 0.6749 0.050 Uiso 1 1 calc R . . . .
C21 C 0.5503(11) 0.9558(6) 0.7498(5) 0.040(3) Uani 1 1 d . . . . .
H21 H 0.5772 0.9991 0.7446 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5309(10) 0.9377(5) 0.7967(5) 0.036(3) Uani 1 1 d . . . . .
H22 H 0.5452 0.9681 0.8242 0.043 Uiso 1 1 calc R . . . .
C23 C 0.4887(9) 0.8727(6) 0.8042(4) 0.028(2) Uani 1 1 d . . . . .
C24 C 0.4622(10) 0.8498(6) 0.8553(4) 0.033(3) Uani 1 1 d . . . . .
H24A H 0.5329 0.8366 0.8776 0.040 Uiso 1 1 calc R . . . .
H24B H 0.4298 0.8874 0.8716 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1699(11) 0.6792(6) 0.7443(5) 0.036(3) Uani 1 1 d . . . . .
H25 H 0.2038 0.6531 0.7216 0.043 Uiso 1 1 calc R . . . .
C26 C 0.0550(11) 0.6708(7) 0.7454(5) 0.043(3) Uani 1 1 d . . . . .
H26 H 0.0110 0.6414 0.7223 0.052 Uiso 1 1 calc R . . . .
C27 C 0.0064(11) 0.7057(7) 0.7805(6) 0.053(4) Uani 1 1 d . . . . .
H27 H -0.0698 0.6987 0.7833 0.063 Uiso 1 1 calc R . . . .
C28 C 0.0734(10) 0.7522(7) 0.8122(5) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.0410 0.7779 0.8356 0.053 Uiso 1 1 calc R . . . .
C29 C 0.1868(9) 0.7606(6) 0.8092(4) 0.031(3) Uani 1 1 d . . . . .
C30 C 0.2616(10) 0.8152(6) 0.8390(5) 0.038(3) Uani 1 1 d . . . . .
H30A H 0.2554 0.8566 0.8188 0.045 Uiso 1 1 calc R . . . .
H30B H 0.2349 0.8246 0.8712 0.045 Uiso 1 1 calc R . . . .
C31 C 0.5720(13) 0.6285(8) 0.8291(5) 0.057(4) Uani 1 1 d . . . . .
H31 H 0.5803 0.6198 0.7951 0.069 Uiso 1 1 calc R . . . .
C32 C 0.6349(15) 0.5894(8) 0.8695(6) 0.071(5) Uani 1 1 d . . . . .
H32 H 0.6806 0.5535 0.8624 0.085 Uiso 1 1 calc R . . . .
C33 C 0.6269(15) 0.6055(9) 0.9188(6) 0.073(5) Uani 1 1 d . . . . .
H33 H 0.6678 0.5811 0.9463 0.087 Uiso 1 1 calc R . . . .
C34 C 0.5569(14) 0.6591(8) 0.9279(6) 0.060(4) Uani 1 1 d . . . . .
H34 H 0.5539 0.6728 0.9615 0.071 Uiso 1 1 calc R . . . .
C35 C 0.4921(10) 0.6915(6) 0.8861(5) 0.036(3) Uani 1 1 d . . . . .
C36 C 0.4042(11) 0.7442(7) 0.8942(5) 0.041(3) Uani 1 1 d . . . . .
H36A H 0.3329 0.7218 0.8974 0.049 Uiso 1 1 calc R . . . .
H36B H 0.4311 0.7684 0.9263 0.049 Uiso 1 1 calc R . . . .
O1W O 0.1737(10) 0.6137(8) 0.5607(5) 0.102(5) Uani 1 1 d . . . . .
O2W O 0.7116(13) 0.9814(8) 0.9492(6) 0.107(5) Uani 1 1 d . . . . .
O3W O 0.2034(13) 0.8210(8) 0.4731(7) 0.132(7) Uani 1 1 d . . . . .
O4W O 0.2945(13) 0.6062(8) 0.4598(7) 0.123(6) Uani 1 1 d . . . . .
O5W O 0.9172(14) 0.6099(10) 0.8768(7) 0.136(6) Uani 1 1 d . . . . .
O6W O 0.2927(17) 0.9229(9) 0.5482(7) 0.146(7) Uani 1 1 d . . . . .
O7W O 0.9418(18) 0.9476(13) 0.9771(7) 0.173(9) Uani 1 1 d . . . . .
O8W O 0.9710(15) 0.7215(13) 0.9494(8) 0.179(9) Uani 1 1 d . . . . .
O9W O 0.900(2) 0.4979(15) 0.9370(10) 0.228(13) Uani 1 1 d . . . . .
O10W O 1.0776(19) 0.8488(14) 0.9492(12) 0.235(14) Uani 1 1 d . . . . .
O11W O 0.910(2) 0.9074(17) 0.5309(12) 0.244(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O3 2.345(7) . ?
Mo1 O6 2.202(7) . ?
Mo1 O10 1.921(7) . ?
Mo1 O11 1.759(7) . ?
Mo1 O12 1.685(8) . ?
Mo1 O23 1.891(7) . ?
Mo2 O3 2.152(6) . ?
Mo2 O8 1.884(7) . ?
Mo2 O9 1.717(8) . ?
Mo2 O10 1.967(7) . ?
Mo2 O13 2.407(7) . ?
Mo2 O22 1.723(7) . ?
Mo3 O2 2.220(7) . ?
Mo3 O14 1.715(7) . ?
Mo3 O15 1.688(8) . ?
Mo3 O16 1.911(8) . ?
Mo3 O21 2.391(7) . ?
Mo3 O23 1.939(7) . ?
Mo4 O4 2.288(7) . ?
Mo4 O5 1.713(9) . ?
Mo4 O7 1.714(9) . ?
Mo4 O8 1.955(8) . ?
Mo4 O13 2.336(8) . ?
Mo4 O18 1.928(9) . ?
Mo5 O4 2.369(8) . ?
Mo5 O16 1.909(8) . ?
Mo5 O18 1.962(8) . ?
Mo5 O19 1.723(9) . ?
Mo5 O20 1.728(8) . ?
Mo5 O21 2.215(7) . ?
Zn1 O1 1.914(7) . ?
Zn1 N1 2.242(10) . ?
Zn1 N2 2.065(10) . ?
Zn1 N3 2.052(10) . ?
Zn1 N4 2.086(10) . ?
Zn2 O11 1.971(7) . ?
Zn2 N5 2.222(9) . ?
Zn2 N6 2.040(9) . ?
Zn2 N7 2.061(10) . ?
Zn2 N8 2.075(10) . ?
P1 O1 1.508(8) . ?
P1 O2 1.507(7) . ?
P1 O3 1.568(7) . ?
P1 O4 1.543(8) . ?
P2 O6 1.518(8) . ?
P2 O13 1.557(8) . ?
P2 O17 1.541(8) . ?
P2 O21 1.544(7) . ?
N1 C6 1.453(17) . ?
N1 C12 1.473(17) . ?
N1 C18 1.464(18) . ?
N2 C1 1.360(16) . ?
N2 C5 1.309(17) . ?
N3 C7 1.330(16) . ?
N3 C11 1.368(16) . ?
N4 C13 1.328(15) . ?
N4 C17 1.355(15) . ?
N5 C24 1.450(14) . ?
N5 C30 1.479(14) . ?
N5 C36 1.490(15) . ?
N6 C19 1.317(14) . ?
N6 C23 1.354(14) . ?
N7 C25 1.347(15) . ?
N7 C29 1.342(14) . ?
N8 C31 1.300(17) . ?
N8 C35 1.320(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.346(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.43(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.33(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.36(2) . ?
C5 C6 1.55(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.399(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.36(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.39(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(18) . ?
C11 C12 1.496(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.386(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.34(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(19) . ?
C17 C18 1.478(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C20 1.378(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.409(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.341(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.403(16) . ?
C23 C24 1.498(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C26 1.378(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.356(19) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(16) . ?
C29 C30 1.521(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C32 1.414(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.35(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.39(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(19) . ?
C35 C36 1.515(17) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mo1 O3 85.4(3) . . ?
O10 Mo1 O3 69.1(3) . . ?
O10 Mo1 O6 80.1(3) . . ?
O11 Mo1 O3 87.8(3) . . ?
O11 Mo1 O6 172.8(3) . . ?
O11 Mo1 O10 99.6(3) . . ?
O11 Mo1 O23 96.6(3) . . ?
O12 Mo1 O3 167.7(3) . . ?
O12 Mo1 O6 86.7(3) . . ?
O12 Mo1 O10 100.3(4) . . ?
O12 Mo1 O11 100.5(4) . . ?
O12 Mo1 O23 103.4(3) . . ?
O23 Mo1 O3 84.5(3) . . ?
O23 Mo1 O6 80.4(3) . . ?
O23 Mo1 O10 148.2(3) . . ?
O3 Mo2 O13 72.4(2) . . ?
O8 Mo2 O3 85.7(3) . . ?
O8 Mo2 O10 154.6(3) . . ?
O8 Mo2 O13 71.7(3) . . ?
O9 Mo2 O3 98.0(3) . . ?
O9 Mo2 O8 97.4(4) . . ?
O9 Mo2 O10 98.6(3) . . ?
O9 Mo2 O13 165.6(3) . . ?
O9 Mo2 O22 104.5(4) . . ?
O10 Mo2 O3 72.6(3) . . ?
O10 Mo2 O13 88.9(3) . . ?
O22 Mo2 O3 155.1(3) . . ?
O22 Mo2 O8 101.6(4) . . ?
O22 Mo2 O10 93.3(3) . . ?
O22 Mo2 O13 87.1(3) . . ?
O2 Mo3 O21 86.7(3) . . ?
O14 Mo3 O2 86.9(3) . . ?
O14 Mo3 O16 101.1(4) . . ?
O14 Mo3 O21 169.5(4) . . ?
O14 Mo3 O23 103.9(4) . . ?
O15 Mo3 O2 171.4(4) . . ?
O15 Mo3 O14 101.6(4) . . ?
O15 Mo3 O16 98.3(4) . . ?
O15 Mo3 O21 84.7(4) . . ?
O15 Mo3 O23 97.8(4) . . ?
O16 Mo3 O2 78.6(3) . . ?
O16 Mo3 O21 69.4(3) . . ?
O16 Mo3 O23 146.6(3) . . ?
O23 Mo3 O2 81.1(3) . . ?
O23 Mo3 O21 83.2(3) . . ?
O4 Mo4 O13 80.9(3) . . ?
O5 Mo4 O4 89.7(4) . . ?
O5 Mo4 O7 103.2(5) . . ?
O5 Mo4 O8 100.0(4) . . ?
O5 Mo4 O13 168.4(4) . . ?
O5 Mo4 O18 101.7(4) . . ?
O7 Mo4 O4 166.1(4) . . ?
O7 Mo4 O8 100.5(4) . . ?
O7 Mo4 O13 86.9(4) . . ?
O7 Mo4 O18 98.1(4) . . ?
O8 Mo4 O4 82.1(3) . . ?
O8 Mo4 O13 72.3(3) . . ?
O18 Mo4 O4 73.9(3) . . ?
O18 Mo4 O8 147.3(3) . . ?
O18 Mo4 O13 82.1(3) . . ?
O16 Mo5 O4 88.4(3) . . ?
O16 Mo5 O18 152.7(3) . . ?
O16 Mo5 O21 73.6(3) . . ?
O18 Mo5 O4 71.4(3) . . ?
O18 Mo5 O21 82.6(3) . . ?
O19 Mo5 O4 88.4(4) . . ?
O19 Mo5 O16 98.0(4) . . ?
O19 Mo5 O18 99.6(4) . . ?
O19 Mo5 O20 103.8(4) . . ?
O19 Mo5 O21 158.5(4) . . ?
O20 Mo5 O4 163.3(3) . . ?
O20 Mo5 O16 100.9(4) . . ?
O20 Mo5 O18 95.0(4) . . ?
O20 Mo5 O21 97.3(4) . . ?
O21 Mo5 O4 72.0(3) . . ?
O1 Zn1 N1 170.4(4) . . ?
O1 Zn1 N2 98.6(4) . . ?
O1 Zn1 N3 109.8(4) . . ?
O1 Zn1 N4 97.3(4) . . ?
N2 Zn1 N1 78.2(4) . . ?
N2 Zn1 N4 123.7(4) . . ?
N3 Zn1 N1 79.8(4) . . ?
N3 Zn1 N2 106.5(4) . . ?
N3 Zn1 N4 117.8(4) . . ?
N4 Zn1 N1 77.4(4) . . ?
O11 Zn2 N5 176.1(3) . . ?
O11 Zn2 N6 96.5(3) . . ?
O11 Zn2 N7 100.0(3) . . ?
O11 Zn2 N8 103.5(3) . . ?
N6 Zn2 N5 80.1(4) . . ?
N6 Zn2 N7 119.8(4) . . ?
N6 Zn2 N8 118.4(4) . . ?
N7 Zn2 N5 80.2(3) . . ?
N7 Zn2 N8 113.0(4) . . ?
N8 Zn2 N5 79.9(3) . . ?
O1 P1 O3 107.1(4) . . ?
O1 P1 O4 110.8(5) . . ?
O2 P1 O1 112.5(4) . . ?
O2 P1 O3 107.4(4) . . ?
O2 P1 O4 109.9(4) . . ?
O4 P1 O3 109.1(4) . . ?
O6 P2 O13 109.6(4) . . ?
O6 P2 O17 110.3(5) . . ?
O6 P2 O21 108.1(4) . . ?
O17 P2 O13 110.0(5) . . ?
O17 P2 O21 107.2(4) . . ?
O21 P2 O13 111.6(4) . . ?
P1 O1 Zn1 145.2(5) . . ?
P1 O2 Mo3 123.3(4) . . ?
Mo2 O3 Mo1 97.2(2) . . ?
P1 O3 Mo1 134.6(4) . . ?
P1 O3 Mo2 127.8(4) . . ?
Mo4 O4 Mo5 93.4(3) . . ?
P1 O4 Mo4 127.0(4) . . ?
P1 O4 Mo5 128.1(4) . . ?
P2 O6 Mo1 123.9(4) . . ?
Mo2 O8 Mo4 124.5(4) . . ?
Mo1 O10 Mo2 120.6(3) . . ?
Mo1 O11 Zn2 162.9(5) . . ?
Mo4 O13 Mo2 91.5(3) . . ?
P2 O13 Mo2 126.5(4) . . ?
P2 O13 Mo4 125.0(4) . . ?
Mo5 O16 Mo3 123.0(4) . . ?
Mo4 O18 Mo5 121.2(4) . . ?
Mo5 O21 Mo3 93.5(2) . . ?
P2 O21 Mo3 134.0(4) . . ?
P2 O21 Mo5 131.1(5) . . ?
Mo1 O23 Mo3 147.9(4) . . ?
C6 N1 Zn1 107.5(7) . . ?
C6 N1 C12 111.6(11) . . ?
C6 N1 C18 114.7(11) . . ?
C12 N1 Zn1 103.1(8) . . ?
C18 N1 Zn1 106.4(8) . . ?
C18 N1 C12 112.5(11) . . ?
C1 N2 Zn1 122.6(8) . . ?
C5 N2 Zn1 119.6(9) . . ?
C5 N2 C1 117.8(12) . . ?
C7 N3 Zn1 125.8(9) . . ?
C7 N3 C11 119.3(11) . . ?
C11 N3 Zn1 114.6(9) . . ?
C13 N4 Zn1 124.4(8) . . ?
C13 N4 C17 118.9(11) . . ?
C17 N4 Zn1 116.6(9) . . ?
C24 N5 Zn2 106.3(7) . . ?
C24 N5 C30 112.7(9) . . ?
C24 N5 C36 114.4(9) . . ?
C30 N5 Zn2 104.7(7) . . ?
C30 N5 C36 111.9(9) . . ?
C36 N5 Zn2 105.8(7) . . ?
C19 N6 Zn2 124.4(8) . . ?
C19 N6 C23 120.1(10) . . ?
C23 N6 Zn2 115.4(7) . . ?
C25 N7 Zn2 124.7(8) . . ?
C29 N7 Zn2 115.4(7) . . ?
C29 N7 C25 119.6(10) . . ?
C31 N8 Zn2 123.6(9) . . ?
C31 N8 C35 120.5(11) . . ?
C35 N8 Zn2 115.8(8) . . ?
N2 C1 H1 118.8 . . ?
C2 C1 N2 122.4(14) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(14) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(15) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(17) . . ?
C5 C4 H4 120.0 . . ?
N2 C5 C4 123.3(15) . . ?
N2 C5 C6 115.1(12) . . ?
C4 C5 C6 121.6(15) . . ?
N1 C6 C5 112.7(11) . . ?
N1 C6 H6A 109.1 . . ?
N1 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C7 H7 118.9 . . ?
N3 C7 C8 122.3(13) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 121.4 . . ?
C9 C8 C7 117.1(15) . . ?
C9 C8 H8 121.4 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.6(14) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 121.6 . . ?
C11 C10 C9 116.8(14) . . ?
C11 C10 H10 121.6 . . ?
N3 C11 C10 121.8(14) . . ?
N3 C11 C12 116.6(11) . . ?
C10 C11 C12 121.5(13) . . ?
N1 C12 C11 111.2(10) . . ?
N1 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 H13 118.8 . . ?
N4 C13 C14 122.5(12) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(14) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(13) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(13) . . ?
C17 C16 H16 120.5 . . ?
N4 C17 C16 120.8(14) . . ?
N4 C17 C18 116.2(12) . . ?
C16 C17 C18 122.7(12) . . ?
N1 C18 C17 111.0(11) . . ?
N1 C18 H18A 109.4 . . ?
N1 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N6 C19 H19 118.5 . . ?
N6 C19 C20 123.0(11) . . ?
C20 C19 H19 118.5 . . ?
C19 C20 H20 121.5 . . ?
C19 C20 C21 116.9(11) . . ?
C21 C20 H20 121.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(12) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(11) . . ?
C23 C22 H22 120.1 . . ?
N6 C23 C22 119.7(11) . . ?
N6 C23 C24 117.8(10) . . ?
C22 C23 C24 122.5(10) . . ?
N5 C24 C23 113.0(9) . . ?
N5 C24 H24A 109.0 . . ?
N5 C24 H24B 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N7 C25 H25 119.2 . . ?
N7 C25 C26 121.6(11) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(12) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(13) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(13) . . ?
C29 C28 H28 119.7 . . ?
N7 C29 C28 120.3(11) . . ?
N7 C29 C30 116.4(10) . . ?
C28 C29 C30 123.0(11) . . ?
N5 C30 C29 110.8(10) . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N8 C31 H31 119.1 . . ?
N8 C31 C32 121.7(13) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.9 . . ?
C33 C32 C31 118.2(14) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(14) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.9(13) . . ?
C35 C34 H34 120.6 . . ?
N8 C35 C34 121.2(12) . . ?
N8 C35 C36 118.2(10) . . ?
C34 C35 C36 120.5(12) . . ?
N5 C36 C35 111.5(9) . . ?
N5 C36 H36A 109.3 . . ?
N5 C36 H36B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?

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
Zn1 N1 C6 C5 28.1(14) . . . . ?
Zn1 N1 C12 C11 40.1(13) . . . . ?
Zn1 N1 C18 C17 37.5(12) . . . . ?
Zn1 N2 C1 C2 177.6(12) . . . . ?
Zn1 N2 C5 C4 -175.3(13) . . . . ?
Zn1 N2 C5 C6 6.0(17) . . . . ?
Zn1 N3 C7 C8 172.8(11) . . . . ?
Zn1 N3 C11 C10 -175.0(12) . . . . ?
Zn1 N3 C11 C12 8.1(15) . . . . ?
Zn1 N4 C13 C14 172.8(9) . . . . ?
Zn1 N4 C17 C16 -175.8(10) . . . . ?
Zn1 N4 C17 C18 10.2(15) . . . . ?
Zn2 N5 C24 C23 28.8(10) . . . . ?
Zn2 N5 C30 C29 37.0(11) . . . . ?
Zn2 N5 C36 C35 31.2(11) . . . . ?
Zn2 N6 C19 C20 173.8(9) . . . . ?
Zn2 N6 C23 C22 -178.6(8) . . . . ?
Zn2 N6 C23 C24 3.3(12) . . . . ?
Zn2 N7 C25 C26 175.2(9) . . . . ?
Zn2 N7 C29 C28 -174.1(9) . . . . ?
Zn2 N7 C29 C30 12.0(13) . . . . ?
Zn2 N8 C31 C32 179.6(13) . . . . ?
Zn2 N8 C35 C34 -175.0(11) . . . . ?
Zn2 N8 C35 C36 6.8(14) . . . . ?
O1 P1 O2 Mo3 177.6(4) . . . . ?
O1 P1 O3 Mo1 -125.3(6) . . . . ?
O1 P1 O3 Mo2 62.9(6) . . . . ?
O1 P1 O4 Mo4 -80.2(6) . . . . ?
O1 P1 O4 Mo5 146.7(5) . . . . ?
O2 P1 O1 Zn1 56.5(10) . . . . ?
O2 P1 O3 Mo1 -4.3(7) . . . . ?
O2 P1 O3 Mo2 -176.1(5) . . . . ?
O2 P1 O4 Mo4 154.9(5) . . . . ?
O2 P1 O4 Mo5 21.7(6) . . . . ?
O3 Mo1 O11 Zn2 -151.0(14) . . . . ?
O3 Mo1 O23 Mo3 -25.3(7) . . . . ?
O3 Mo2 O8 Mo4 71.5(4) . . . . ?
O3 P1 O1 Zn1 174.2(8) . . . . ?
O3 P1 O2 Mo3 60.0(6) . . . . ?
O3 P1 O4 Mo4 37.5(6) . . . . ?
O3 P1 O4 Mo5 -95.7(5) . . . . ?
O4 P1 O1 Zn1 -66.9(10) . . . . ?
O4 P1 O2 Mo3 -58.5(6) . . . . ?
O4 P1 O3 Mo1 114.7(6) . . . . ?
O4 P1 O3 Mo2 -57.1(6) . . . . ?
O6 Mo1 O23 Mo3 60.9(7) . . . . ?
O6 P2 O13 Mo2 27.1(6) . . . . ?
O6 P2 O13 Mo4 151.1(4) . . . . ?
O6 P2 O21 Mo3 -7.6(7) . . . . ?
O6 P2 O21 Mo5 -170.4(5) . . . . ?
O9 Mo2 O8 Mo4 169.0(5) . . . . ?
O10 Mo1 O11 Zn2 140.7(14) . . . . ?
O10 Mo1 O23 Mo3 8.0(11) . . . . ?
O10 Mo2 O8 Mo4 40.5(10) . . . . ?
O11 Mo1 O23 Mo3 -112.4(7) . . . . ?
O12 Mo1 O11 Zn2 38.2(15) . . . . ?
O12 Mo1 O23 Mo3 145.1(7) . . . . ?
O13 Mo2 O8 Mo4 -1.4(4) . . . . ?
O13 P2 O6 Mo1 -61.3(5) . . . . ?
O13 P2 O21 Mo3 113.0(6) . . . . ?
O13 P2 O21 Mo5 -49.7(7) . . . . ?
O17 P2 O6 Mo1 177.5(4) . . . . ?
O17 P2 O13 Mo2 148.5(5) . . . . ?
O17 P2 O13 Mo4 -87.5(5) . . . . ?
O17 P2 O21 Mo3 -126.5(6) . . . . ?
O17 P2 O21 Mo5 70.7(7) . . . . ?
O21 P2 O6 Mo1 60.6(6) . . . . ?
O21 P2 O13 Mo2 -92.7(5) . . . . ?
O21 P2 O13 Mo4 31.3(6) . . . . ?
O22 Mo2 O8 Mo4 -84.4(5) . . . . ?
O23 Mo1 O11 Zn2 -66.8(15) . . . . ?
N2 C1 C2 C3 -2(3) . . . . ?
N2 C5 C6 N1 -24.3(18) . . . . ?
N3 C7 C8 C9 0(2) . . . . ?
N3 C11 C12 N1 -35.2(17) . . . . ?
N4 C13 C14 C15 3(2) . . . . ?
N4 C17 C18 N1 -33.6(16) . . . . ?
N6 C19 C20 C21 5.1(19) . . . . ?
N6 C23 C24 N5 -23.4(14) . . . . ?
N7 C25 C26 C27 -4(2) . . . . ?
N7 C29 C30 N5 -35.0(14) . . . . ?
N8 C31 C32 C33 -4(3) . . . . ?
N8 C35 C36 N5 -27.3(15) . . . . ?
C1 N2 C5 C4 4(2) . . . . ?
C1 N2 C5 C6 -174.4(12) . . . . ?
C1 C2 C3 C4 4(3) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 N2 -2(3) . . . . ?
C3 C4 C5 C6 176.3(17) . . . . ?
C4 C5 C6 N1 157.0(15) . . . . ?
C5 N2 C1 C2 -2(2) . . . . ?
C6 N1 C12 C11 -75.1(14) . . . . ?
C6 N1 C18 C17 156.3(11) . . . . ?
C7 N3 C11 C10 -1(2) . . . . ?
C7 N3 C11 C12 -178.0(12) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C8 C9 C10 C11 -4(3) . . . . ?
C9 C10 C11 N3 3(2) . . . . ?
C9 C10 C11 C12 179.7(15) . . . . ?
C10 C11 C12 N1 147.9(14) . . . . ?
C11 N3 C7 C8 0(2) . . . . ?
C12 N1 C6 C5 140.6(12) . . . . ?
C12 N1 C18 C17 -74.7(13) . . . . ?
C13 N4 C17 C16 0.4(19) . . . . ?
C13 N4 C17 C18 -173.6(11) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 N4 2(2) . . . . ?
C15 C16 C17 C18 175.8(14) . . . . ?
C16 C17 C18 N1 152.5(13) . . . . ?
C17 N4 C13 C14 -3.1(17) . . . . ?
C18 N1 C6 C5 -89.9(14) . . . . ?
C18 N1 C12 C11 154.3(11) . . . . ?
C19 N6 C23 C22 -2.0(16) . . . . ?
C19 N6 C23 C24 179.9(10) . . . . ?
C19 C20 C21 C22 -3.3(19) . . . . ?
C20 C21 C22 C23 -0.9(18) . . . . ?
C21 C22 C23 N6 3.7(17) . . . . ?
C21 C22 C23 C24 -178.3(11) . . . . ?
C22 C23 C24 N5 158.5(10) . . . . ?
C23 N6 C19 C20 -2.5(18) . . . . ?
C24 N5 C30 C29 152.1(10) . . . . ?
C24 N5 C36 C35 -85.6(12) . . . . ?
C25 N7 C29 C28 -0.4(17) . . . . ?
C25 N7 C29 C30 -174.3(10) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 C29 -2(2) . . . . ?
C27 C28 C29 N7 1(2) . . . . ?
C27 C28 C29 C30 174.0(12) . . . . ?
C28 C29 C30 N5 151.3(11) . . . . ?
C29 N7 C25 C26 2.0(17) . . . . ?
C30 N5 C24 C23 -85.3(12) . . . . ?
C30 N5 C36 C35 144.6(10) . . . . ?
C31 N8 C35 C34 3(2) . . . . ?
C31 N8 C35 C36 -175.8(12) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 C35 4(3) . . . . ?
C33 C34 C35 N8 -6(2) . . . . ?
C33 C34 C35 C36 172.5(14) . . . . ?
C34 C35 C36 N5 154.4(12) . . . . ?
C35 N8 C31 C32 2(2) . . . . ?
C36 N5 C24 C23 145.3(10) . . . . ?
C36 N5 C30 C29 -77.2(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 1450769351.08
_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_2
_database_code_depnum_ccdc_archive 'CCDC 1471019'
_audit_update_record             
;
2016-10-09 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Mo8 N8 O26 Zn2'
_chemical_formula_weight         1894.99

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6740(4)
_cell_length_b                   15.9270(3)
_cell_length_c                   19.1977(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5098.28(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6004
_cell_measurement_theta_min      3.4810
_cell_measurement_theta_max      29.1300

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12810
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4498
_reflns_number_gt                3873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0211P)²+1.9543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4498
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.183748(18) 0.376234(17) 0.488233(14) 0.02267(8) Uani 1 1 d . . .
Mo2 Mo 0.145803(18) 0.575048(17) 0.451504(15) 0.02249(8) Uani 1 1 d . . .
Mo3 Mo -0.034820(18) 0.528161(16) 0.415131(14) 0.01857(8) Uani 1 1 d . . .
Mo4 Mo -0.001574(18) 0.332802(16) 0.443564(15) 0.02283(8) Uani 1 1 d . . .
Zn1 Zn 0.25063(2) 0.29465(2) 0.31825(2) 0.02376(10) Uani 1 1 d . . .
O13 O 0.03512(14) 0.61967(12) 0.44375(11) 0.0226(5) Uani 1 1 d . . .
O4 O 0.09541(14) 0.30075(12) 0.49020(12) 0.0249(5) Uani 1 1 d . . .
O5 O 0.06120(12) 0.46171(12) 0.46249(11) 0.0191(5) Uani 1 1 d . . .
O11 O -0.00881(14) 0.51632(14) 0.33090(12) 0.0292(6) Uani 1 1 d . . .
O10 O -0.08530(13) 0.42084(12) 0.43440(11) 0.0221(5) Uani 1 1 d . . .
O1 O 0.21035(14) 0.35660(13) 0.40170(12) 0.0290(6) Uani 1 1 d . . .
O12 O -0.12388(14) 0.58658(13) 0.41293(11) 0.0248(5) Uani 1 1 d . . .
O8 O 0.16564(15) 0.56238(14) 0.36561(12) 0.0320(6) Uani 1 1 d . . .
O7 O 0.02768(15) 0.32753(14) 0.35881(12) 0.0332(6) Uani 1 1 d . . .
O9 O 0.19706(15) 0.66234(14) 0.47474(14) 0.0367(6) Uani 1 1 d . . .
O3 O 0.21338(13) 0.49065(13) 0.49226(12) 0.0257(5) Uani 1 1 d . . .
N3 N 0.19118(16) 0.18231(16) 0.31876(14) 0.0245(6) Uani 1 1 d . . .
O2 O 0.25531(15) 0.32892(15) 0.53533(12) 0.0367(6) Uani 1 1 d . . .
O6 O -0.05914(15) 0.24639(14) 0.45448(13) 0.0362(6) Uani 1 1 d . . .
N4 N 0.20579(17) 0.37435(15) 0.24291(14) 0.0252(6) Uani 1 1 d . . .
N1 N 0.30038(17) 0.23838(15) 0.22175(14) 0.0256(6) Uani 1 1 d . . .
N2 N 0.37055(17) 0.29190(16) 0.34153(15) 0.0290(7) Uani 1 1 d . . .
C11 C 0.1990(2) 0.13630(19) 0.26065(18) 0.0243(8) Uani 1 1 d . . .
C6 C 0.3786(2) 0.2017(2) 0.2400(2) 0.0333(9) Uani 1 1 d . . .
H6A H 0.4127 0.2009 0.1991 0.040 Uiso 1 1 calc R . .
H6B H 0.3710 0.1442 0.2553 0.040 Uiso 1 1 calc R . .
C17 C 0.2389(2) 0.3689(2) 0.17921(17) 0.0267(8) Uani 1 1 d . . .
C12 C 0.2416(2) 0.1755(2) 0.19944(18) 0.0295(8) Uani 1 1 d . . .
H12A H 0.2686 0.1320 0.1730 0.035 Uiso 1 1 calc R . .
H12B H 0.2024 0.2018 0.1691 0.035 Uiso 1 1 calc R . .
C5 C 0.4190(2) 0.2506(2) 0.29661(19) 0.0286(8) Uani 1 1 d . . .
C13 C 0.1446(2) 0.42774(19) 0.2525(2) 0.0312(8) Uani 1 1 d . . .
H13 H 0.1208 0.4309 0.2963 0.037 Uiso 1 1 calc R . .
C7 C 0.1503(2) 0.1514(2) 0.37230(19) 0.0317(8) Uani 1 1 d . . .
H7 H 0.1461 0.1832 0.4128 0.038 Uiso 1 1 calc R . .
C16 C 0.2126(2) 0.4176(2) 0.1247(2) 0.0388(10) Uani 1 1 d . . .
H16 H 0.2362 0.4128 0.0810 0.047 Uiso 1 1 calc R . .
C2 C 0.4852(2) 0.3294(2) 0.4088(2) 0.0406(10) Uani 1 1 d . . .
H2 H 0.5068 0.3568 0.4473 0.049 Uiso 1 1 calc R . .
C10 C 0.1643(2) 0.0576(2) 0.25535(19) 0.0315(9) Uani 1 1 d . . .
H10 H 0.1701 0.0260 0.2149 0.038 Uiso 1 1 calc R . .
C1 C 0.4039(2) 0.3294(2) 0.3969(2) 0.0370(9) Uani 1 1 d . . .
H1 H 0.3707 0.3566 0.4286 0.044 Uiso 1 1 calc R . .
C4 C 0.5008(2) 0.2488(2) 0.3058(2) 0.0405(10) Uani 1 1 d . . .
H4 H 0.5334 0.2212 0.2738 0.049 Uiso 1 1 calc R . .
C14 C 0.1156(2) 0.4781(2) 0.1997(2) 0.0369(9) Uani 1 1 d . . .
H14 H 0.0730 0.5145 0.2075 0.044 Uiso 1 1 calc R . .
C18 C 0.3080(2) 0.3084(2) 0.17168(19) 0.0313(9) Uani 1 1 d . . .
H18A H 0.3090 0.2863 0.1246 0.038 Uiso 1 1 calc R . .
H18B H 0.3581 0.3378 0.1798 0.038 Uiso 1 1 calc R . .
C8 C 0.1139(3) 0.0739(2) 0.3698(2) 0.0442(10) Uani 1 1 d . . .
H8 H 0.0850 0.0538 0.4078 0.053 Uiso 1 1 calc R . .
C9 C 0.1212(3) 0.0269(2) 0.3106(2) 0.0452(11) Uani 1 1 d . . .
H9 H 0.0970 -0.0256 0.3078 0.054 Uiso 1 1 calc R . .
C15 C 0.1511(3) 0.4733(2) 0.1355(2) 0.0425(10) Uani 1 1 d . . .
H15 H 0.1336 0.5077 0.0994 0.051 Uiso 1 1 calc R . .
C3 C 0.5339(3) 0.2882(2) 0.3625(2) 0.0465(11) Uani 1 1 d . . .
H3 H 0.5890 0.2869 0.3695 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.676(2) . ?
Mo1 O1 1.748(2) . ?
Mo1 O3 1.890(2) . ?
Mo1 O4 1.902(2) . ?
Mo1 O12 2.224(2) 5_566 ?
Mo1 O5 2.505(2) . ?
Mo2 O9 1.692(2) . ?
Mo2 O8 1.694(2) . ?
Mo2 O3 1.921(2) . ?
Mo2 O13 1.983(2) . ?
Mo2 O5 2.301(2) . ?
Mo2 O10 2.412(2) 5_566 ?
Mo2 Mo3 3.1805(4) . ?
Mo3 O11 1.685(2) . ?
Mo3 O12 1.753(2) . ?
Mo3 O10 1.941(2) . ?
Mo3 O13 1.946(2) . ?
Mo3 O5 2.124(2) . ?
Mo3 O5 2.396(2) 5_566 ?
Mo3 Mo4 3.2073(4) . ?
Mo4 O6 1.691(2) . ?
Mo4 O7 1.701(2) . ?
Mo4 O4 1.918(2) . ?
Mo4 O10 1.986(2) . ?
Mo4 O5 2.3329(19) . ?
Mo4 O13 2.359(2) 5_566 ?
Zn1 O1 1.998(2) . ?
Zn1 N3 2.046(3) . ?
Zn1 N2 2.049(3) . ?
Zn1 N4 2.065(3) . ?
Zn1 N1 2.219(3) . ?
O13 Mo4 2.359(2) 5_566 ?
O5 Mo3 2.396(2) 5_566 ?
O10 Mo2 2.412(2) 5_566 ?
O12 Mo1 2.224(2) 5_566 ?
N3 C7 1.328(4) . ?
N3 C11 1.341(4) . ?
N4 C13 1.341(4) . ?
N4 C17 1.345(4) . ?
N1 C12 1.466(4) . ?
N1 C6 1.472(4) . ?
N1 C18 1.478(4) . ?
N2 C1 1.341(5) . ?
N2 C5 1.352(4) . ?
C11 C10 1.385(4) . ?
C11 C12 1.508(5) . ?
C6 C5 1.496(5) . ?
C17 C16 1.375(5) . ?
C17 C18 1.508(5) . ?
C5 C4 1.377(5) . ?
C13 C14 1.381(5) . ?
C7 C8 1.377(5) . ?
C16 C15 1.372(5) . ?
C2 C3 1.371(6) . ?
C2 C1 1.375(5) . ?
C10 C9 1.371(5) . ?
C4 C3 1.371(6) . ?
C14 C15 1.368(5) . ?
C8 C9 1.367(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
O2 Mo1 O1 104.57(11) . . ?
O2 Mo1 O3 103.03(11) . . ?
O1 Mo1 O3 98.34(10) . . ?
O2 Mo1 O4 104.86(11) . . ?
O1 Mo1 O4 95.87(10) . . ?
O3 Mo1 O4 144.23(9) . . ?
O2 Mo1 O12 88.80(10) . 5_566 ?
O1 Mo1 O12 166.52(10) . 5_566 ?
O3 Mo1 O12 79.96(9) . 5_566 ?
O4 Mo1 O12 78.69(9) . 5_566 ?
O2 Mo1 O5 158.70(9) . . ?
O1 Mo1 O5 96.71(9) . . ?
O3 Mo1 O5 72.37(8) . . ?
O4 Mo1 O5 73.48(8) . . ?
O12 Mo1 O5 69.97(7) 5_566 . ?
O9 Mo2 O8 104.83(12) . . ?
O9 Mo2 O3 99.87(11) . . ?
O8 Mo2 O3 101.46(11) . . ?
O9 Mo2 O13 101.27(10) . . ?
O8 Mo2 O13 98.71(11) . . ?
O3 Mo2 O13 145.82(9) . . ?
O9 Mo2 O5 158.49(10) . . ?
O8 Mo2 O5 96.63(9) . . ?
O3 Mo2 O5 76.89(8) . . ?
O13 Mo2 O5 73.59(8) . . ?
O9 Mo2 O10 87.11(10) . 5_566 ?
O8 Mo2 O10 165.64(10) . 5_566 ?
O3 Mo2 O10 83.94(8) . 5_566 ?
O13 Mo2 O10 70.68(8) . 5_566 ?
O5 Mo2 O10 71.44(7) . 5_566 ?
O9 Mo2 Mo3 136.82(9) . . ?
O8 Mo2 Mo3 86.75(8) . . ?
O3 Mo2 Mo3 118.73(7) . . ?
O13 Mo2 Mo3 35.56(6) . . ?
O5 Mo2 Mo3 41.87(5) . . ?
O10 Mo2 Mo3 79.03(5) 5_566 . ?
O11 Mo3 O12 104.73(10) . . ?
O11 Mo3 O10 101.30(10) . . ?
O12 Mo3 O10 96.01(10) . . ?
O11 Mo3 O13 101.57(10) . . ?
O12 Mo3 O13 96.72(10) . . ?
O10 Mo3 O13 149.97(9) . . ?
O11 Mo3 O5 99.27(9) . . ?
O12 Mo3 O5 156.00(9) . . ?
O10 Mo3 O5 78.84(8) . . ?
O13 Mo3 O5 78.49(8) . . ?
O11 Mo3 O5 174.92(9) . 5_566 ?
O12 Mo3 O5 80.35(9) . 5_566 ?
O10 Mo3 O5 78.04(8) . 5_566 ?
O13 Mo3 O5 77.45(8) . 5_566 ?
O5 Mo3 O5 75.65(8) . 5_566 ?
O11 Mo3 Mo2 89.61(8) . . ?
O12 Mo3 Mo2 133.07(7) . . ?
O10 Mo3 Mo2 125.14(6) . . ?
O13 Mo3 Mo2 36.35(6) . . ?
O5 Mo3 Mo2 46.30(5) . . ?
O5 Mo3 Mo2 86.72(5) 5_566 . ?
O11 Mo3 Mo4 90.59(7) . . ?
O12 Mo3 Mo4 131.72(7) . . ?
O10 Mo3 Mo4 35.72(6) . . ?
O13 Mo3 Mo4 125.10(6) . . ?
O5 Mo3 Mo4 46.63(5) . . ?
O5 Mo3 Mo4 86.00(5) 5_566 . ?
Mo2 Mo3 Mo4 91.533(10) . . ?
O6 Mo4 O7 103.95(12) . . ?
O6 Mo4 O4 101.78(11) . . ?
O7 Mo4 O4 101.05(11) . . ?
O6 Mo4 O10 100.75(10) . . ?
O7 Mo4 O10 98.73(10) . . ?
O4 Mo4 O10 145.28(9) . . ?
O6 Mo4 O5 162.11(10) . . ?
O7 Mo4 O5 93.66(9) . . ?
O4 Mo4 O5 77.48(8) . . ?
O10 Mo4 O5 73.02(8) . . ?
O6 Mo4 O13 90.74(10) . 5_566 ?
O7 Mo4 O13 163.97(9) . 5_566 ?
O4 Mo4 O13 81.79(8) . 5_566 ?
O10 Mo4 O13 71.82(8) . 5_566 ?
O5 Mo4 O13 71.41(7) . 5_566 ?
O6 Mo4 Mo3 135.45(8) . . ?
O7 Mo4 Mo3 86.26(7) . . ?
O4 Mo4 Mo3 118.91(6) . . ?
O10 Mo4 Mo3 34.78(6) . . ?
O5 Mo4 Mo3 41.44(5) . . ?
O13 Mo4 Mo3 78.68(5) 5_566 . ?
O1 Zn1 N3 105.38(10) . . ?
O1 Zn1 N2 99.42(11) . . ?
N3 Zn1 N2 116.94(11) . . ?
O1 Zn1 N4 97.84(10) . . ?
N3 Zn1 N4 111.45(11) . . ?
N2 Zn1 N4 121.28(11) . . ?
O1 Zn1 N1 174.10(9) . . ?
N3 Zn1 N1 80.32(10) . . ?
N2 Zn1 N1 78.97(11) . . ?
N4 Zn1 N1 78.39(10) . . ?
Mo3 O13 Mo2 108.09(9) . . ?
Mo3 O13 Mo4 110.93(10) . 5_566 ?
Mo2 O13 Mo4 105.48(9) . 5_566 ?
Mo1 O4 Mo4 118.40(10) . . ?
Mo3 O5 Mo2 91.83(7) . . ?
Mo3 O5 Mo4 91.93(8) . . ?
Mo2 O5 Mo4 162.05(10) . . ?
Mo3 O5 Mo3 104.35(8) . 5_566 ?
Mo2 O5 Mo3 98.61(7) . 5_566 ?
Mo4 O5 Mo3 97.45(7) . 5_566 ?
Mo3 O5 Mo1 166.03(10) . . ?
Mo2 O5 Mo1 86.81(7) . . ?
Mo4 O5 Mo1 85.32(6) . . ?
Mo3 O5 Mo1 89.59(7) 5_566 . ?
Mo3 O10 Mo4 109.50(10) . . ?
Mo3 O10 Mo2 109.30(9) . 5_566 ?
Mo4 O10 Mo2 103.45(9) . 5_566 ?
Mo1 O1 Zn1 159.39(13) . . ?
Mo3 O12 Mo1 120.06(11) . 5_566 ?
Mo1 O3 Mo2 120.33(11) . . ?
C7 N3 C11 119.5(3) . . ?
C7 N3 Zn1 125.2(2) . . ?
C11 N3 Zn1 115.3(2) . . ?
C13 N4 C17 118.6(3) . . ?
C13 N4 Zn1 124.7(2) . . ?
C17 N4 Zn1 116.6(2) . . ?
C12 N1 C6 113.1(3) . . ?
C12 N1 C18 112.5(3) . . ?
C6 N1 C18 112.3(3) . . ?
C12 N1 Zn1 105.7(2) . . ?
C6 N1 Zn1 107.0(2) . . ?
C18 N1 Zn1 105.68(18) . . ?
C1 N2 C5 118.4(3) . . ?
C1 N2 Zn1 124.6(3) . . ?
C5 N2 Zn1 117.0(2) . . ?
N3 C11 C10 121.0(3) . . ?
N3 C11 C12 117.9(3) . . ?
C10 C11 C12 120.9(3) . . ?
N1 C6 C5 111.4(3) . . ?
N4 C17 C16 121.6(3) . . ?
N4 C17 C18 116.3(3) . . ?
C16 C17 C18 122.1(3) . . ?
N1 C12 C11 111.7(3) . . ?
N2 C5 C4 121.3(3) . . ?
N2 C5 C6 116.6(3) . . ?
C4 C5 C6 121.9(3) . . ?
N4 C13 C14 122.2(4) . . ?
N3 C7 C8 122.1(3) . . ?
C15 C16 C17 119.2(4) . . ?
C3 C2 C1 118.4(4) . . ?
C9 C10 C11 119.0(3) . . ?
N2 C1 C2 122.7(4) . . ?
C3 C4 C5 119.4(4) . . ?
C15 C14 C13 118.6(4) . . ?
N1 C18 C17 110.7(3) . . ?
C9 C8 C7 118.7(4) . . ?
C8 C9 C10 119.6(3) . . ?
C14 C15 C16 119.7(4) . . ?
C2 C3 C4 119.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1471020'
_audit_update_record             
;
2016-10-09 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Co2 Mo8 N8 O26'
_chemical_formula_weight         1882.11


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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7082(3)
_cell_length_b                   15.9095(3)
_cell_length_c                   19.2987(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5129.96(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6792
_cell_measurement_theta_min      2.7590
_cell_measurement_theta_max      29.0890

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_F_000             3624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15244
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.753
_diffrn_reflns_theta_max         29.209
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5988
_reflns_number_gt                5041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXL-2014
_computing_publication_material  SHELXL-2014
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+1.6996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5988
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18323(2) 0.37510(2) 0.01087(2) 0.02188(7) Uani 1 1 d . . . . .
Co1 Co 0.24998(2) 0.29606(2) 0.18045(2) 0.02193(9) Uani 1 1 d . . . . .
O1 O 0.20994(12) 0.35490(13) 0.09762(10) 0.0271(5) Uani 1 1 d . . . . .
N1 N 0.29927(14) 0.23964(15) 0.27588(12) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.4038(2) 0.3306(2) 0.10308(17) 0.0340(8) Uani 1 1 d . . . . .
H1 H 0.3706 0.3579 0.0716 0.041 Uiso 1 1 calc R U . . .
Mo2 Mo 0.14636(2) 0.57452(2) 0.04837(2) 0.02203(6) Uani 1 1 d . . . . .
O2 O 0.25480(13) 0.32752(15) -0.03625(11) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.37054(14) 0.29225(16) 0.15837(13) 0.0273(6) Uani 1 1 d . . . . .
C2 C 0.4857(2) 0.3306(2) 0.0915(2) 0.0416(9) Uani 1 1 d . . . . .
H2 H 0.5073 0.3585 0.0535 0.050 Uiso 1 1 calc R U . . .
Mo3 Mo -0.03448(2) 0.52802(2) 0.08477(2) 0.01816(6) Uani 1 1 d . . . . .
O3 O 0.21356(11) 0.48974(13) 0.00723(10) 0.0246(4) Uani 1 1 d . . . . .
N3 N 0.20571(15) 0.37439(15) 0.25669(12) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.5342(2) 0.2887(2) 0.1372(2) 0.0456(10) Uani 1 1 d . . . . .
H3 H 0.5892 0.2873 0.1302 0.055 Uiso 1 1 calc R U . . .
Mo4 Mo -0.00217(2) 0.33198(2) 0.05599(2) 0.02221(6) Uani 1 1 d . . . . .
O4 O 0.09449(12) 0.29943(12) 0.00925(10) 0.0246(4) Uani 1 1 d . . . . .
N4 N 0.19221(14) 0.18275(15) 0.18160(12) 0.0235(5) Uani 1 1 d . . . . .
C4 C 0.5010(2) 0.2487(2) 0.1937(2) 0.0416(9) Uani 1 1 d . . . . .
H4 H 0.5335 0.2208 0.2253 0.050 Uiso 1 1 calc R U . . .
O5 O -0.06030(13) 0.24568(14) 0.04528(12) 0.0366(5) Uani 1 1 d . . . . .
C5 C 0.41867(19) 0.2502(2) 0.20295(16) 0.0300(7) Uani 1 1 d . . . . .
O6 O 0.02716(13) 0.32633(13) 0.14043(10) 0.0323(5) Uani 1 1 d . . . . .
C6 C 0.37720(19) 0.2015(2) 0.25810(17) 0.0337(7) Uani 1 1 d . . . . .
H6A H 0.3689 0.1443 0.2424 0.040 Uiso 1 1 calc R U . . .
H6B H 0.4107 0.1996 0.2991 0.040 Uiso 1 1 calc R U . . .
O7 O 0.06122(11) 0.46130(11) 0.03704(9) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.14388(19) 0.42748(18) 0.24714(17) 0.0292(7) Uani 1 1 d . . . . .
H7 H 0.1196 0.4300 0.2038 0.035 Uiso 1 1 calc R U . . .
O8 O 0.16612(13) 0.56111(14) 0.13416(11) 0.0319(5) Uani 1 1 d . . . . .
C8 C 0.1155(2) 0.4781(2) 0.29944(18) 0.0359(8) Uani 1 1 d . . . . .
H8 H 0.0727 0.5143 0.2915 0.043 Uiso 1 1 calc R U . . .
O9 O 0.19782(13) 0.66208(14) 0.02542(12) 0.0379(6) Uani 1 1 d . . . . .
C9 C 0.1514(2) 0.4743(2) 0.36407(18) 0.0397(8) Uani 1 1 d . . . . .
H9 H 0.1337 0.5088 0.3999 0.048 Uiso 1 1 calc R U . . .
O10 O 0.03610(11) 0.61962(12) 0.05649(9) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.2137(2) 0.4189(2) 0.37477(17) 0.0357(8) Uani 1 1 d . . . . .
H10 H 0.2378 0.4148 0.4181 0.043 Uiso 1 1 calc R U . . .
O11 O -0.00855(12) 0.51575(14) 0.16894(10) 0.0287(5) Uani 1 1 d . . . . .
C11 C 0.23986(18) 0.36950(19) 0.32023(15) 0.0256(7) Uani 1 1 d . . . . .
O12 O -0.08579(11) 0.42064(12) 0.06544(9) 0.0216(4) Uani 1 1 d . . . . .
C12 C 0.30897(19) 0.30965(19) 0.32638(16) 0.0300(7) Uani 1 1 d . . . . .
H12A H 0.3587 0.3392 0.3173 0.036 Uiso 1 1 calc R U . . .
H12B H 0.3113 0.2872 0.3731 0.036 Uiso 1 1 calc R U . . .
O13 O -0.12350(12) 0.58709(13) 0.08736(10) 0.0249(4) Uani 1 1 d . . . . .
C13 C 0.15075(19) 0.1511(2) 0.12761(16) 0.0307(7) Uani 1 1 d . . . . .
H13 H 0.1467 0.1825 0.0871 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1143(2) 0.0739(2) 0.13072(19) 0.0447(9) Uani 1 1 d . . . . .
H14 H 0.0856 0.0536 0.0929 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1205(2) 0.0267(2) 0.19016(19) 0.0428(9) Uani 1 1 d . . . . .
H15 H 0.0958 -0.0256 0.1931 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1637(2) 0.05781(19) 0.24528(17) 0.0323(7) Uani 1 1 d . . . . .
H16 H 0.1694 0.0264 0.2856 0.039 Uiso 1 1 calc R U . . .
C17 C 0.19838(17) 0.13651(19) 0.23979(15) 0.0237(6) Uani 1 1 d . . . . .
C18 C 0.24064(19) 0.17720(19) 0.29997(15) 0.0293(7) Uani 1 1 d . . . . .
H18A H 0.2016 0.2044 0.3297 0.035 Uiso 1 1 calc R U . . .
H18B H 0.2678 0.1344 0.3270 0.035 Uiso 1 1 calc R 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
Mo1 O2 1.682(2) . ?
Mo1 O1 1.7622(19) . ?
Mo1 O3 1.894(2) . ?
Mo1 O4 1.910(2) . ?
Mo1 O13 2.2252(19) 5_565 ?
Mo1 O7 2.5082(18) . ?
Co1 O1 1.9695(19) . ?
Co1 N4 2.045(2) . ?
Co1 N2 2.060(2) . ?
Co1 N3 2.065(2) . ?
Co1 N1 2.208(2) . ?
N1 C18 1.471(4) . ?
N1 C6 1.477(4) . ?
N1 C12 1.489(4) . ?
C1 N2 1.349(4) . ?
C1 C2 1.387(5) . ?
Mo2 O9 1.696(2) . ?
Mo2 O8 1.702(2) . ?
Mo2 O3 1.926(2) . ?
Mo2 O10 1.9832(19) . ?
Mo2 O7 2.3056(18) . ?
Mo2 O12 2.4195(19) 5_565 ?
Mo2 Mo3 3.1891(3) . ?
N2 C5 1.354(4) . ?
C2 C3 1.371(5) . ?
Mo3 O11 1.6925(19) . ?
Mo3 O13 1.7600(19) . ?
Mo3 O12 1.9476(19) . ?
Mo3 O10 1.9525(19) . ?
Mo3 O7 2.1290(18) . ?
Mo3 O7 2.3988(18) 5_565 ?
Mo3 Mo4 3.2137(4) . ?
N3 C7 1.347(4) . ?
N3 C11 1.355(4) . ?
C3 C4 1.378(5) . ?
Mo4 O5 1.694(2) . ?
Mo4 O6 1.704(2) . ?
Mo4 O4 1.921(2) . ?
Mo4 O12 1.9936(19) . ?
Mo4 O7 2.3428(18) . ?
Mo4 O10 2.3720(18) 5_565 ?
N4 C17 1.346(4) . ?
N4 C13 1.349(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.488(4) . ?
O7 Mo3 2.3988(18) 5_565 ?
C7 C8 1.376(4) . ?
C8 C9 1.386(5) . ?
C9 C10 1.379(5) . ?
O10 Mo4 2.3721(18) 5_565 ?
C10 C11 1.385(4) . ?
C11 C12 1.501(4) . ?
O12 Mo2 2.4195(19) 5_565 ?
O13 Mo1 2.2252(19) 5_565 ?
C13 C14 1.373(4) . ?
C14 C15 1.375(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.384(4) . ?
C17 C18 1.506(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 O1 104.56(10) . . ?
O2 Mo1 O3 102.89(10) . . ?
O1 Mo1 O3 98.23(9) . . ?
O2 Mo1 O4 105.03(10) . . ?
O1 Mo1 O4 95.57(9) . . ?
O3 Mo1 O4 144.48(8) . . ?
O2 Mo1 O13 88.85(9) . 5_565 ?
O1 Mo1 O13 166.47(8) . 5_565 ?
O3 Mo1 O13 80.10(8) . 5_565 ?
O4 Mo1 O13 78.95(8) . 5_565 ?
O2 Mo1 O7 158.84(8) . . ?
O1 Mo1 O7 96.56(8) . . ?
O3 Mo1 O7 72.45(7) . . ?
O4 Mo1 O7 73.56(7) . . ?
O13 Mo1 O7 70.07(6) 5_565 . ?
O1 Co1 N4 105.52(9) . . ?
O1 Co1 N2 100.27(9) . . ?
N4 Co1 N2 115.97(10) . . ?
O1 Co1 N3 99.77(9) . . ?
N4 Co1 N3 110.80(9) . . ?
N2 Co1 N3 121.02(10) . . ?
O1 Co1 N1 175.43(9) . . ?
N4 Co1 N1 78.97(9) . . ?
N2 Co1 N1 78.22(9) . . ?
N3 Co1 N1 77.56(9) . . ?
Mo1 O1 Co1 160.70(13) . . ?
C18 N1 C6 112.6(2) . . ?
C18 N1 C12 111.8(2) . . ?
C6 N1 C12 111.3(2) . . ?
C18 N1 Co1 106.85(17) . . ?
C6 N1 Co1 107.57(18) . . ?
C12 N1 Co1 106.40(17) . . ?
N2 C1 C2 122.3(3) . . ?
O9 Mo2 O8 104.99(11) . . ?
O9 Mo2 O3 99.91(10) . . ?
O8 Mo2 O3 101.55(9) . . ?
O9 Mo2 O10 101.21(9) . . ?
O8 Mo2 O10 98.55(9) . . ?
O3 Mo2 O10 145.83(8) . . ?
O9 Mo2 O7 158.40(9) . . ?
O8 Mo2 O7 96.55(9) . . ?
O3 Mo2 O7 76.91(7) . . ?
O10 Mo2 O7 73.56(7) . . ?
O9 Mo2 O12 87.06(9) . 5_565 ?
O8 Mo2 O12 165.55(8) . 5_565 ?
O3 Mo2 O12 83.80(7) . 5_565 ?
O10 Mo2 O12 70.83(7) . 5_565 ?
O7 Mo2 O12 71.38(6) . 5_565 ?
O9 Mo2 Mo3 136.75(8) . . ?
O8 Mo2 Mo3 86.58(7) . . ?
O3 Mo2 Mo3 118.73(6) . . ?
O10 Mo2 Mo3 35.55(5) . . ?
O7 Mo2 Mo3 41.85(4) . . ?
O12 Mo2 Mo3 79.11(4) 5_565 . ?
C1 N2 C5 118.8(3) . . ?
C1 N2 Co1 123.6(2) . . ?
C5 N2 Co1 117.6(2) . . ?
C3 C2 C1 118.7(3) . . ?
O11 Mo3 O13 104.52(9) . . ?
O11 Mo3 O12 101.27(9) . . ?
O13 Mo3 O12 95.84(9) . . ?
O11 Mo3 O10 101.52(9) . . ?
O13 Mo3 O10 96.89(9) . . ?
O12 Mo3 O10 150.12(8) . . ?
O11 Mo3 O7 99.53(8) . . ?
O13 Mo3 O7 155.95(8) . . ?
O12 Mo3 O7 79.07(7) . . ?
O10 Mo3 O7 78.32(7) . . ?
O11 Mo3 O7 175.12(8) . 5_565 ?
O13 Mo3 O7 80.36(7) . 5_565 ?
O12 Mo3 O7 78.02(7) . 5_565 ?
O10 Mo3 O7 77.63(7) . 5_565 ?
O7 Mo3 O7 75.59(7) . 5_565 ?
O11 Mo3 Mo2 89.75(7) . . ?
O13 Mo3 Mo2 133.09(7) . . ?
O12 Mo3 Mo2 125.33(6) . . ?
O10 Mo3 Mo2 36.20(6) . . ?
O7 Mo3 Mo2 46.27(5) . . ?
O7 Mo3 Mo2 86.80(4) 5_565 . ?
O11 Mo3 Mo4 90.63(7) . . ?
O13 Mo3 Mo4 131.68(7) . . ?
O12 Mo3 Mo4 35.85(6) . . ?
O10 Mo3 Mo4 125.07(6) . . ?
O7 Mo3 Mo4 46.77(5) . . ?
O7 Mo3 Mo4 86.02(4) 5_565 . ?
Mo2 Mo3 Mo4 91.598(9) . . ?
Mo1 O3 Mo2 120.19(10) . . ?
C7 N3 C11 118.9(3) . . ?
C7 N3 Co1 123.7(2) . . ?
C11 N3 Co1 117.4(2) . . ?
C2 C3 C4 119.7(3) . . ?
O5 Mo4 O6 103.81(11) . . ?
O5 Mo4 O4 101.90(10) . . ?
O6 Mo4 O4 101.12(9) . . ?
O5 Mo4 O12 100.53(10) . . ?
O6 Mo4 O12 98.71(9) . . ?
O4 Mo4 O12 145.37(8) . . ?
O5 Mo4 O7 162.12(9) . . ?
O6 Mo4 O7 93.76(8) . . ?
O4 Mo4 O7 77.48(7) . . ?
O12 Mo4 O7 73.13(7) . . ?
O5 Mo4 O10 90.83(9) . 5_565 ?
O6 Mo4 O10 163.95(9) . 5_565 ?
O4 Mo4 O10 81.88(7) . 5_565 ?
O12 Mo4 O10 71.73(7) . 5_565 ?
O7 Mo4 O10 71.34(6) . 5_565 ?
O5 Mo4 Mo3 135.33(8) . . ?
O6 Mo4 Mo3 86.23(7) . . ?
O4 Mo4 Mo3 118.95(6) . . ?
O12 Mo4 Mo3 34.90(6) . . ?
O7 Mo4 Mo3 41.46(4) . . ?
O10 Mo4 Mo3 78.64(5) 5_565 . ?
Mo1 O4 Mo4 118.36(10) . . ?
C17 N4 C13 118.7(3) . . ?
C17 N4 Co1 117.04(19) . . ?
C13 N4 Co1 124.3(2) . . ?
C3 C4 C5 119.5(3) . . ?
N2 C5 C4 121.0(3) . . ?
N2 C5 C6 115.8(3) . . ?
C4 C5 C6 123.0(3) . . ?
N1 C6 C5 111.3(3) . . ?
Mo3 O7 Mo2 91.88(7) . . ?
Mo3 O7 Mo4 91.76(7) . . ?
Mo2 O7 Mo4 161.84(9) . . ?
Mo3 O7 Mo3 104.41(7) . 5_565 ?
Mo2 O7 Mo3 98.78(6) . 5_565 ?
Mo4 O7 Mo3 97.53(7) . 5_565 ?
Mo3 O7 Mo1 165.97(9) . . ?
Mo2 O7 Mo1 86.83(6) . . ?
Mo4 O7 Mo1 85.34(6) . . ?
Mo3 O7 Mo1 89.59(6) 5_565 . ?
N3 C7 C8 122.1(3) . . ?
C7 C8 C9 119.0(3) . . ?
C10 C9 C8 119.3(3) . . ?
Mo3 O10 Mo2 108.25(9) . . ?
Mo3 O10 Mo4 110.72(8) . 5_565 ?
Mo2 O10 Mo4 105.49(8) . 5_565 ?
C9 C10 C11 119.2(3) . . ?
N3 C11 C10 121.5(3) . . ?
N3 C11 C12 115.6(3) . . ?
C10 C11 C12 122.9(3) . . ?
Mo3 O12 Mo4 109.25(9) . . ?
Mo3 O12 Mo2 109.27(8) . 5_565 ?
Mo4 O12 Mo2 103.45(8) . 5_565 ?
N1 C12 C11 109.8(2) . . ?
Mo3 O13 Mo1 119.95(9) . 5_565 ?
N4 C13 C14 121.9(3) . . ?
C13 C14 C15 119.5(3) . . ?
C14 C15 C16 119.2(3) . . ?
C15 C16 C17 119.1(3) . . ?
N4 C17 C16 121.7(3) . . ?
N4 C17 C18 116.4(3) . . ?
C16 C17 C18 121.8(3) . . ?
N1 C18 C17 111.0(2) . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.097


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1471021'
_audit_update_record             
;
2016-10-12 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C42 H42 Mo12 N9 Ni2 O43 P'

_chemical_formula_weight         2660.51




loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source














C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'



_space_group_crystal_system      monoclinic

_space_group_IT_number           14

_space_group_name_H-M_alt        'P 21/c'

_space_group_name_Hall           '-P 2ybc'



_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.

;



loop_

_space_group_symop_operation_xyz




'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'



_cell_length_a                   11.2559(4)

_cell_length_b                   24.1685(11)

_cell_length_c                   25.7463(9)

_cell_angle_alpha                90

_cell_angle_beta                 100.287(4)

_cell_angle_gamma                90

_cell_volume                     6891.4(5)

_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    5120

_cell_measurement_theta_min      3.4880

_cell_measurement_theta_max      70.7700



_exptl_crystal_description       block

_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    2.564

_exptl_crystal_F_000             5104

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.25

_exptl_crystal_size_mid          0.23

_exptl_crystal_size_min          0.21

_exptl_absorpt_coefficient_mu    18.982

_shelx_estimated_absorpt_T_min   ?

_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.50922

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)

_diffrn_radiation_wavelength     1.54184

_diffrn_radiation_type           CuK\a

_diffrn_source                   ?

_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            29399

_diffrn_reflns_av_unetI/netI     0.0809

_diffrn_reflns_av_R_equivalents  0.0561

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       9

_diffrn_reflns_limit_k_min       -29

_diffrn_reflns_limit_k_max       27

_diffrn_reflns_limit_l_min       -31

_diffrn_reflns_limit_l_max       31

_diffrn_reflns_theta_min         3.489

_diffrn_reflns_theta_max         72.800

_diffrn_reflns_theta_full        67.684

_diffrn_measured_fraction_theta_max 0.974

_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_Laue_measured_fraction_max 0.974

_diffrn_reflns_Laue_measured_fraction_full 0.999

_diffrn_reflns_point_group_measured_fraction_max 0.974

_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             13356

_reflns_number_gt                8874

_reflns_threshold_expression     'I > 2σ(I)'

_reflns_Friedel_coverage         0.000

_reflns_Friedel_fraction_max     .

_reflns_Friedel_fraction_full    .



_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.

;



_computing_data_collection       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_cell_refinement       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_structure_solution    SHELXL-2014

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_molecular_graphics    SHELXL-2014

_computing_publication_material  SHELXL-2014

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+6.4335P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   ?

_atom_sites_solution_hydrogens   mixed

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         13356

_refine_ls_number_parameters     983

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0935

_refine_ls_R_factor_gt           0.0525

_refine_ls_wR_factor_ref         0.1315

_refine_ls_wR_factor_gt          0.1122

_refine_ls_goodness_of_fit_ref   1.059

_refine_ls_restrained_S_all      1.059

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000



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 0.92634(7) 0.88455(3) 0.32279(3) 0.03211(19) Uani 1 1 d . . . . .
Ni1 Ni 0.46581(15) 0.58170(7) 0.15955(6) 0.0314(4) Uani 1 1 d . . . . .
O1 O 0.4533(7) 0.5282(3) 0.2226(3) 0.0396(18) Uani 1 1 d . . . . .
O1W O 0.3922(7) 0.4253(4) 0.2569(3) 0.057(2) Uani 1 1 d . . . . .
H1WA H 0.4194 0.3930 0.2505 0.086 Uiso 1 1 d R U . . .
H1WB H 0.4106 0.4484 0.2339 0.086 Uiso 1 1 d R U . . .
N1 N 0.4776(8) 0.5155(4) 0.1082(4) 0.039(2) Uani 1 1 d . . . . .
C1 C 0.1927(9) 0.6022(5) 0.1402(4) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.2095 0.6356 0.1578 0.049 Uiso 1 1 calc R U . . .
Mo2 Mo 0.69803(7) 0.82184(3) 0.37323(3) 0.03218(19) Uani 1 1 d . . . . .
Ni2 Ni 0.47065(17) 0.45215(7) 0.33457(7) 0.0402(4) Uani 1 1 d . . . . .
O2 O 0.4843(8) 0.5301(3) 0.3099(3) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.2841(7) 0.5698(4) 0.1329(3) 0.036(2) Uani 1 1 d . . . . .
C2 C 0.0739(10) 0.5876(5) 0.1224(5) 0.047(3) Uani 1 1 d . . . . .
H2 H 0.0117 0.6101 0.1297 0.057 Uiso 1 1 calc R U . . .
Mo3 Mo 0.77257(7) 0.70596(3) 0.46797(3) 0.03231(19) Uani 1 1 d . . . . .
O3 O 0.7871(7) 0.5804(3) 0.3320(3) 0.048(2) Uani 1 1 d . . . . .
N3 N 0.5007(7) 0.6290(4) 0.0964(3) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.0480(11) 0.5395(6) 0.0939(5) 0.055(3) Uani 1 1 d . . . . .
H3 H -0.0315 0.5300 0.0804 0.066 Uiso 1 1 calc R U . . .
Mo4 Mo 1.22282(7) 0.81593(4) 0.33574(3) 0.03310(19) Uani 1 1 d . . . . .
O4 O 0.7416(6) 0.6519(3) 0.4092(3) 0.0370(17) Uani 1 1 d . . . . .
N4 N 0.6486(8) 0.5685(4) 0.1785(3) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.1411(10) 0.5060(5) 0.0858(5) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.1256 0.4735 0.0665 0.061 Uiso 1 1 calc R U . . .
Mo5 Mo 1.14161(7) 0.88992(4) 0.45064(3) 0.03363(19) Uani 1 1 d . . . . .
O5 O 0.6572(6) 0.6900(3) 0.4988(3) 0.0409(18) Uani 1 1 d . . . . .
N5 N 0.4573(8) 0.3754(3) 0.3723(4) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.2582(9) 0.5211(4) 0.1067(4) 0.037(2) Uani 1 1 d . . . . .
Mo6 Mo 0.81286(7) 0.76003(4) 0.27317(3) 0.0343(2) Uani 1 1 d . . . . .
N6 N 0.2976(8) 0.4618(4) 0.3497(4) 0.048(2) Uani 1 1 d . . . . .
C6 C 0.3654(9) 0.4830(4) 0.1066(5) 0.043(3) Uani 1 1 d . . . . .
H6A H 0.3743 0.4586 0.1369 0.052 Uiso 1 1 calc R U . . .
H6B H 0.3514 0.4603 0.0750 0.052 Uiso 1 1 calc R U . . .
O6 O 0.7315(6) 0.7434(3) 0.2136(3) 0.0446(19) Uani 1 1 d . . . . .
Mo7 Mo 0.89707(7) 0.84575(4) 0.50172(3) 0.0345(2) Uani 1 1 d . . . . .
O7 O 0.7860(6) 0.6934(3) 0.3147(3) 0.0357(16) Uani 1 1 d . . . . .
N7 N 0.5588(8) 0.4753(3) 0.4078(3) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.5270(11) 0.6829(5) 0.0943(5) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.5353 0.7032 0.1254 0.062 Uiso 1 1 calc R U . . .
Mo8 Mo 1.28925(7) 0.70912(4) 0.42357(3) 0.0351(2) Uani 1 1 d . . . . .
O8 O 0.8907(6) 0.6580(3) 0.5019(3) 0.0358(16) Uani 1 1 d . . . . .
N8 N 0.6293(8) 0.4179(4) 0.3195(3) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.5426(14) 0.7101(6) 0.0491(6) 0.072(4) Uani 1 1 d . . . . .
H8 H 0.5598 0.7478 0.0494 0.086 Uiso 1 1 calc R U . . .
O9 O 0.8523(6) 0.8336(3) 0.2641(3) 0.0377(17) Uani 1 1 d . . . . .
Mo9 Mo 0.84547(8) 0.63822(3) 0.36159(3) 0.0347(2) Uani 1 1 d . . . . .
N9 N 0.4502(7) 0.6381(3) 0.2177(3) 0.0321(19) Uani 1 1 d . . . . .
C9 C 0.5319(12) 0.6796(6) 0.0036(5) 0.065(4) Uani 1 1 d . . . . .
H9 H 0.5380 0.6967 -0.0282 0.078 Uiso 1 1 calc R U . . .
Mo10 Mo 1.16693(7) 0.77638(4) 0.53157(3) 0.0358(2) Uani 1 1 d . . . . .
O10 O 1.0959(7) 0.5903(3) 0.5221(3) 0.053(2) Uani 1 1 d . . . . .
C10 C 0.5121(10) 0.6238(5) 0.0053(5) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.5070 0.6024 -0.0251 0.060 Uiso 1 1 calc R U . . .
Mo11 Mo 1.04516(8) 0.64065(4) 0.47906(4) 0.0367(2) Uani 1 1 d . . . . .
O11 O 0.9374(5) 0.7118(3) 0.4194(3) 0.0317(15) Uani 1 1 d . . . . .
C11 C 0.4999(9) 0.5996(5) 0.0525(4) 0.041(3) Uani 1 1 d . . . . .
Mo12 Mo 1.10770(7) 0.68679(4) 0.30445(3) 0.0365(2) Uani 1 1 d . . . . .
O12 O 0.8368(6) 0.7693(3) 0.5020(3) 0.0373(17) Uani 1 1 d . . . . .
C12 C 0.4866(13) 0.5385(5) 0.0561(5) 0.059(4) Uani 1 1 d . . . . .
H12A H 0.4149 0.5276 0.0315 0.071 Uiso 1 1 calc R U . . .
H12B H 0.5552 0.5213 0.0445 0.071 Uiso 1 1 calc R U . . .
O13 O 0.6953(6) 0.7579(3) 0.4114(3) 0.0338(16) Uani 1 1 d . . . . .
C13 C 0.7330(10) 0.6019(5) 0.2054(4) 0.043(3) Uani 1 1 d . . . . .
H13 H 0.7089 0.6357 0.2174 0.052 Uiso 1 1 calc R U . . .
O14 O 0.6794(6) 0.7895(3) 0.3069(3) 0.0356(16) Uani 1 1 d . . . . .
C14 C 0.8524(10) 0.5884(6) 0.2160(5) 0.054(3) Uani 1 1 d . . . . .
H14 H 0.9088 0.6129 0.2341 0.065 Uiso 1 1 calc R U . . .
O15 O 0.5620(6) 0.8501(3) 0.3747(3) 0.0420(18) Uani 1 1 d . . . . .
C15 C 0.8875(11) 0.5386(6) 0.1998(5) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.9682 0.5281 0.2080 0.068 Uiso 1 1 calc R U . . .
O16 O 1.1757(6) 0.6566(3) 0.4472(3) 0.0359(16) Uani 1 1 d . . . . .
P1 P 0.9935(2) 0.76468(10) 0.40205(9) 0.0261(5) Uani 1 1 d . . . . .
C16 C 0.8038(10) 0.5034(5) 0.1711(5) 0.050(3) Uani 1 1 d . . . . .
H16 H 0.8274 0.4695 0.1592 0.060 Uiso 1 1 calc R U . . .
O17 O 1.0980(6) 0.7079(3) 0.5223(3) 0.0379(17) Uani 1 1 d . . . . .
C17 C 0.6836(9) 0.5197(4) 0.1604(4) 0.039(3) Uani 1 1 d . . . . .
O18 O 1.2651(6) 0.7718(3) 0.5897(3) 0.049(2) Uani 1 1 d . . . . .
C18 C 0.5859(10) 0.4831(5) 0.1323(5) 0.052(3) Uani 1 1 d . . . . .
H18A H 0.6160 0.4627 0.1049 0.063 Uiso 1 1 calc R U . . .
H18B H 0.5634 0.4565 0.1571 0.063 Uiso 1 1 calc R U . . .
O19 O 1.2177(5) 0.8511(3) 0.5083(3) 0.0332(16) Uani 1 1 d . . . . .
C19 C 0.2341(12) 0.5077(5) 0.3486(5) 0.056(3) Uani 1 1 d . . . . .
H19 H 0.2660 0.5399 0.3369 0.067 Uiso 1 1 calc R U . . .
O20 O 1.2683(6) 0.7511(3) 0.4809(3) 0.0388(17) Uani 1 1 d . . . . .
C20 C 0.1227(12) 0.5106(7) 0.3638(5) 0.068(4) Uani 1 1 d . . . . .
H20 H 0.0790 0.5434 0.3619 0.082 Uiso 1 1 calc R U . . .
O21 O 1.2065(6) 0.9534(3) 0.4599(3) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.0793(13) 0.4613(7) 0.3822(6) 0.073(4) Uani 1 1 d . . . . .
H21 H 0.0049 0.4616 0.3931 0.087 Uiso 1 1 calc R U . . .
O22 O 1.0037(6) 0.9008(3) 0.4877(3) 0.0370(17) Uani 1 1 d . . . . .
C22 C 0.1436(12) 0.4122(6) 0.3846(6) 0.068(4) Uani 1 1 d . . . . .
H22 H 0.1154 0.3799 0.3979 0.082 Uiso 1 1 calc R U . . .
O23 O 1.0330(6) 0.8026(3) 0.4497(3) 0.0324(16) Uani 1 1 d . . . . .
C23 C 0.2524(12) 0.4138(6) 0.3663(5) 0.056(3) Uani 1 1 d . . . . .
O24 O 1.1030(5) 0.7502(3) 0.3774(3) 0.0302(15) Uani 1 1 d . . . . .
C24 C 0.3261(11) 0.3631(5) 0.3627(5) 0.055(3) Uani 1 1 d . . . . .
H24A H 0.3093 0.3363 0.3884 0.066 Uiso 1 1 calc R U . . .
H24B H 0.3030 0.3469 0.3279 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6160(10) 0.5245(5) 0.4210(5) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.6114 0.5521 0.3955 0.056 Uiso 1 1 calc R U . . .
O25 O 1.0116(5) 0.9043(3) 0.3879(3) 0.0335(16) Uani 1 1 d . . . . .
O26 O 1.0774(5) 0.8503(3) 0.3110(3) 0.0349(16) Uani 1 1 d . . . . .
C26 C 0.6790(12) 0.5345(5) 0.4699(5) 0.059(4) Uani 1 1 d . . . . .
H26 H 0.7178 0.5682 0.4776 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6854(13) 0.4942(5) 0.5083(5) 0.067(4) Uani 1 1 d . . . . .
H27 H 0.7268 0.5007 0.5424 0.081 Uiso 1 1 calc R U . . .
O27 O 0.9014(5) 0.7943(3) 0.3609(2) 0.0302(15) Uani 1 1 d . . . . .
O28 O 1.2209(5) 0.8573(3) 0.4019(3) 0.0349(16) Uani 1 1 d . . . . .
C28 C 0.6291(11) 0.4441(5) 0.4952(5) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.6326 0.4161 0.5202 0.059 Uiso 1 1 calc R U . . .
O29 O 0.7911(6) 0.8533(3) 0.4392(3) 0.0350(17) Uani 1 1 d . . . . .
C29 C 0.5683(9) 0.4363(4) 0.4449(4) 0.037(2) Uani 1 1 d . . . . .
O30 O 0.7731(6) 0.8856(3) 0.3415(3) 0.0335(16) Uani 1 1 d . . . . .
C30 C 0.5060(12) 0.3824(5) 0.4301(5) 0.057(4) Uani 1 1 d . . . . .
H30A H 0.4397 0.3788 0.4493 0.068 Uiso 1 1 calc R U . . .
H30B H 0.5624 0.3526 0.4414 0.068 Uiso 1 1 calc R U . . .
O31 O 0.9221(6) 0.9430(3) 0.2860(3) 0.045(2) Uani 1 1 d . . . . .
C31 C 0.7213(10) 0.4437(5) 0.3031(4) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.7150 0.4813 0.2952 0.056 Uiso 1 1 calc R U . . .
O32 O 1.1940(6) 0.7555(3) 0.2908(3) 0.0385(17) Uani 1 1 d . . . . .
C32 C 0.8246(11) 0.4158(6) 0.2978(5) 0.062(4) Uani 1 1 d . . . . .
H32 H 0.8859 0.4339 0.2847 0.075 Uiso 1 1 calc R U . . .
O33 O 0.9624(6) 0.7314(3) 0.2721(3) 0.0395(17) Uani 1 1 d . . . . .
C33 C 0.8368(11) 0.3617(6) 0.3118(5) 0.056(3) Uani 1 1 d . . . . .
H33 H 0.9079 0.3429 0.3098 0.067 Uiso 1 1 calc R U . . .
O34 O 1.1306(7) 0.6485(4) 0.2525(3) 0.054(2) Uani 1 1 d . . . . .
C34 C 0.7453(11) 0.3354(5) 0.3286(5) 0.059(4) Uani 1 1 d . . . . .
H34 H 0.7522 0.2981 0.3375 0.071 Uiso 1 1 calc R U . . .
O35 O 0.8262(6) 0.8766(3) 0.5460(3) 0.0453(19) Uani 1 1 d . . . . .
C35 C 0.6401(10) 0.3643(5) 0.3327(5) 0.046(3) Uani 1 1 d . . . . .
O36 O 1.0356(6) 0.8125(3) 0.5511(3) 0.0336(16) Uani 1 1 d . . . . .
C36 C 0.5298(10) 0.3371(5) 0.3461(5) 0.049(3) Uani 1 1 d . . . . .
H36A H 0.4805 0.3232 0.3141 0.059 Uiso 1 1 calc R U . . .
H36B H 0.5542 0.3059 0.3692 0.059 Uiso 1 1 calc R U . . .
O37 O 1.4222(6) 0.6759(3) 0.4433(3) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.4347(9) 0.6936(5) 0.2155(4) 0.040(3) Uani 1 1 d . . . . .
H37 H 0.4133 0.7102 0.1826 0.048 Uiso 1 1 calc R U . . .
O38 O 1.2385(6) 0.6686(3) 0.3556(3) 0.0406(18) Uani 1 1 d . . . . .
C38 C 0.4489(9) 0.7264(4) 0.2596(4) 0.035(2) Uani 1 1 d . . . . .
H38 H 0.4400 0.7646 0.2562 0.043 Uiso 1 1 calc R U . . .
O39 O 1.3333(6) 0.7669(3) 0.3840(3) 0.0362(17) Uani 1 1 d . . . . .
C39 C 0.4764(8) 0.7028(4) 0.3085(4) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.4884 0.7247 0.3388 0.045 Uiso 1 1 calc R U . . .
O40 O 1.3224(6) 0.8529(3) 0.3081(3) 0.0405(18) Uani 1 1 d . . . . .
C40 C 0.4861(9) 0.6458(4) 0.3122(4) 0.038(2) Uani 1 1 d . . . . .
H40 H 0.5021 0.6284 0.3449 0.045 Uiso 1 1 calc R U . . .
O41 O 0.9565(6) 0.6040(3) 0.4223(3) 0.0364(17) Uani 1 1 d . . . . .
C41 C 0.4714(8) 0.6152(4) 0.2661(4) 0.033(2) Uani 1 1 d . . . . .
O42 O 0.9965(5) 0.6458(3) 0.3336(3) 0.0363(17) Uani 1 1 d . . . . .
C42 C 0.4702(9) 0.5528(5) 0.2663(4) 0.039(3) Uani 1 1 d . . . . .






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag

















































































































































Mo1 O31 1.696(7) . ?
Mo1 O25 1.840(6) . ?
Mo1 O30 1.871(7) . ?
Mo1 O26 1.963(7) . ?
Mo1 O9 2.010(7) . ?
Mo1 O27 2.428(7) . ?
Ni1 N4 2.053(9) . ?
Ni1 N9 2.055(8) . ?
Ni1 N2 2.058(8) . ?
Ni1 N3 2.082(8) . ?
Ni1 N1 2.094(9) . ?
Ni1 O1 2.100(7) . ?
O1 C42 1.256(12) . ?
O1W Ni2 2.138(7) . ?
N1 C12 1.472(14) . ?
N1 C6 1.481(12) . ?
N1 C18 1.488(13) . ?
C1 N2 1.333(13) . ?
C1 C2 1.379(14) . ?
Mo2 O15 1.684(7) . ?
Mo2 O13 1.834(6) . ?
Mo2 O14 1.855(7) . ?
Mo2 O29 1.982(6) . ?
Mo2 O30 2.001(7) . ?
Mo2 O27 2.458(6) . ?
Ni2 O2 2.002(7) . ?
Ni2 N7 2.046(8) . ?
Ni2 N6 2.067(10) . ?
Ni2 N8 2.068(10) . ?
Ni2 N5 2.112(9) . ?
O2 C42 1.235(12) . ?
N2 C5 1.362(13) . ?
C2 C3 1.378(17) . ?
Mo3 O5 1.683(7) . ?
Mo3 O12 1.846(6) . ?
Mo3 O8 1.860(7) . ?
Mo3 O4 1.982(7) . ?
Mo3 O13 2.000(6) . ?
Mo3 O11 2.419(7) . ?
O3 Mo9 1.669(7) . ?
N3 C11 1.335(14) . ?
N3 C7 1.338(14) . ?
C3 C4 1.370(16) . ?
Mo4 O40 1.687(7) . ?
Mo4 O26 1.844(6) . ?
Mo4 O32 1.855(7) . ?
Mo4 O28 1.978(7) . ?
Mo4 O39 1.986(6) . ?
Mo4 O24 2.451(7) . ?
O4 Mo9 1.869(7) . ?
N4 C13 1.341(12) . ?
N4 C17 1.352(13) . ?
C4 C5 1.380(14) . ?
Mo5 O21 1.697(7) . ?
Mo5 O19 1.834(6) . ?
Mo5 O28 1.843(7) . ?
Mo5 O22 1.980(7) . ?
Mo5 O25 2.006(6) . ?
Mo5 O23 2.436(7) . ?
N5 C36 1.473(14) . ?
N5 C24 1.483(14) . ?
N5 C30 1.501(13) . ?
C5 C6 1.518(14) . ?
Mo6 O6 1.689(7) . ?
Mo6 O33 1.824(7) . ?
Mo6 O9 1.859(7) . ?
Mo6 O7 1.984(7) . ?
Mo6 O14 1.996(7) . ?
Mo6 O27 2.445(6) . ?
N6 C19 1.317(14) . ?
N6 C23 1.367(15) . ?
Mo7 O35 1.679(7) . ?
Mo7 O29 1.833(6) . ?
Mo7 O22 1.870(7) . ?
Mo7 O12 1.969(7) . ?
Mo7 O36 1.996(6) . ?
Mo7 O23 2.439(7) . ?
O7 Mo9 1.844(7) . ?
N7 C29 1.332(13) . ?
N7 C25 1.366(13) . ?
C7 C8 1.376(17) . ?
Mo8 O37 1.694(7) . ?
Mo8 O20 1.841(7) . ?
Mo8 O39 1.847(7) . ?
Mo8 O16 1.973(7) . ?
Mo8 O38 1.998(7) . ?
Mo8 O24 2.430(6) . ?
O8 Mo11 1.977(7) . ?
N8 C35 1.338(14) . ?
N8 C31 1.340(13) . ?
C8 C9 1.371(19) . ?
Mo9 O42 1.970(7) . ?
Mo9 O41 1.997(7) . ?
Mo9 O11 2.429(7) . ?
N9 C41 1.346(12) . ?
N9 C37 1.352(13) . ?
C9 C10 1.370(17) . ?
Mo10 O18 1.698(7) . ?
Mo10 O17 1.825(7) . ?
Mo10 O36 1.862(7) . ?
Mo10 O20 1.976(8) . ?
Mo10 O19 2.016(7) . ?
Mo10 O23 2.446(6) . ?
O10 Mo11 1.677(8) . ?
C10 C11 1.376(15) . ?
Mo11 O41 1.842(7) . ?
Mo11 O16 1.846(7) . ?
Mo11 O17 1.999(7) . ?
Mo11 O11 2.474(6) . ?
O11 P1 1.528(7) . ?
C11 C12 1.490(16) . ?
Mo12 O34 1.683(8) . ?
Mo12 O38 1.845(7) . ?
Mo12 O42 1.857(7) . ?
Mo12 O32 1.986(7) . ?
Mo12 O33 2.012(7) . ?
Mo12 O24 2.432(7) . ?
C13 C14 1.363(15) . ?
C14 C15 1.357(16) . ?
C15 C16 1.381(16) . ?
P1 O27 1.523(6) . ?
P1 O24 1.524(7) . ?
P1 O23 1.533(7) . ?
C16 C17 1.389(14) . ?
C17 C18 1.494(14) . ?
C19 C20 1.379(18) . ?
C20 C21 1.403(19) . ?
C21 C22 1.385(19) . ?
C22 C23 1.389(19) . ?
C23 C24 1.491(17) . ?
C25 C26 1.352(15) . ?
C26 C27 1.380(17) . ?
C27 C28 1.381(16) . ?
C28 C29 1.365(14) . ?
C29 C30 1.496(14) . ?
C31 C32 1.371(17) . ?
C32 C33 1.358(17) . ?
C33 C34 1.345(17) . ?
C34 C35 1.395(16) . ?
C35 C36 1.498(15) . ?
C37 C38 1.369(14) . ?
C38 C39 1.368(15) . ?
C39 C40 1.385(14) . ?
C40 C41 1.382(14) . ?
C41 C42 1.509(14) . ?



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





































































































































































































































































































































































O31 Mo1 O25 104.5(3) . . ?
O31 Mo1 O30 101.4(3) . . ?
O25 Mo1 O30 96.7(3) . . ?
O31 Mo1 O26 101.7(3) . . ?
O25 Mo1 O26 85.7(3) . . ?
O30 Mo1 O26 155.3(3) . . ?
O31 Mo1 O9 97.1(3) . . ?
O25 Mo1 O9 157.3(3) . . ?
O30 Mo1 O9 85.6(3) . . ?
O26 Mo1 O9 83.1(3) . . ?
O31 Mo1 O27 168.4(3) . . ?
O25 Mo1 O27 86.8(3) . . ?
O30 Mo1 O27 74.3(2) . . ?
O26 Mo1 O27 81.3(3) . . ?
O9 Mo1 O27 72.0(2) . . ?
N4 Ni1 N9 98.2(3) . . ?
N4 Ni1 N2 162.1(4) . . ?
N9 Ni1 N2 97.3(3) . . ?
N4 Ni1 N3 87.1(3) . . ?
N9 Ni1 N3 104.9(3) . . ?
N2 Ni1 N3 97.5(3) . . ?
N4 Ni1 N1 81.8(3) . . ?
N9 Ni1 N1 171.7(4) . . ?
N2 Ni1 N1 81.6(4) . . ?
N3 Ni1 N1 83.4(4) . . ?
N4 Ni1 O1 85.6(3) . . ?
N9 Ni1 O1 79.6(3) . . ?
N2 Ni1 O1 88.4(3) . . ?
N3 Ni1 O1 172.0(3) . . ?
N1 Ni1 O1 92.1(3) . . ?
C42 O1 Ni1 112.3(7) . . ?
C12 N1 C6 111.7(9) . . ?
C12 N1 C18 113.1(10) . . ?
C6 N1 C18 111.4(9) . . ?
C12 N1 Ni1 108.0(7) . . ?
C6 N1 Ni1 105.9(7) . . ?
C18 N1 Ni1 106.2(6) . . ?
N2 C1 C2 122.1(11) . . ?
O15 Mo2 O13 103.1(3) . . ?
O15 Mo2 O14 103.8(3) . . ?
O13 Mo2 O14 97.4(3) . . ?
O15 Mo2 O29 99.7(3) . . ?
O13 Mo2 O29 85.4(3) . . ?
O14 Mo2 O29 155.0(3) . . ?
O15 Mo2 O30 98.6(3) . . ?
O13 Mo2 O30 156.4(3) . . ?
O14 Mo2 O30 86.3(3) . . ?
O29 Mo2 O30 81.8(3) . . ?
O15 Mo2 O27 169.9(3) . . ?
O13 Mo2 O27 86.9(3) . . ?
O14 Mo2 O27 73.8(2) . . ?
O29 Mo2 O27 81.6(2) . . ?
O30 Mo2 O27 71.6(2) . . ?
O2 Ni2 N7 89.0(3) . . ?
O2 Ni2 N6 94.7(4) . . ?
N7 Ni2 N6 96.5(4) . . ?
O2 Ni2 N8 101.5(4) . . ?
N7 Ni2 N8 89.4(4) . . ?
N6 Ni2 N8 162.9(4) . . ?
O2 Ni2 N5 171.1(3) . . ?
N7 Ni2 N5 83.1(3) . . ?
N6 Ni2 N5 82.3(4) . . ?
N8 Ni2 N5 82.5(4) . . ?
O2 Ni2 O1W 91.8(3) . . ?
N7 Ni2 O1W 175.3(4) . . ?
N6 Ni2 O1W 88.0(4) . . ?
N8 Ni2 O1W 85.9(3) . . ?
N5 Ni2 O1W 96.4(3) . . ?
C42 O2 Ni2 134.5(8) . . ?
C1 N2 C5 118.4(9) . . ?
C1 N2 Ni1 128.1(7) . . ?
C5 N2 Ni1 113.5(7) . . ?
C3 C2 C1 119.5(12) . . ?
O5 Mo3 O12 103.6(3) . . ?
O5 Mo3 O8 100.5(3) . . ?
O12 Mo3 O8 96.2(3) . . ?
O5 Mo3 O4 99.4(3) . . ?
O12 Mo3 O4 155.5(3) . . ?
O8 Mo3 O4 87.7(3) . . ?
O5 Mo3 O13 102.5(3) . . ?
O12 Mo3 O13 84.7(3) . . ?
O8 Mo3 O13 156.1(3) . . ?
O4 Mo3 O13 82.2(3) . . ?
O5 Mo3 O11 169.9(3) . . ?
O12 Mo3 O11 85.7(3) . . ?
O8 Mo3 O11 74.3(3) . . ?
O4 Mo3 O11 72.0(3) . . ?
O13 Mo3 O11 82.0(3) . . ?
C11 N3 C7 116.9(10) . . ?
C11 N3 Ni1 113.3(7) . . ?
C7 N3 Ni1 129.8(8) . . ?
C4 C3 C2 119.1(12) . . ?
O40 Mo4 O26 103.4(3) . . ?
O40 Mo4 O32 102.1(3) . . ?
O26 Mo4 O32 95.4(3) . . ?
O40 Mo4 O28 101.9(3) . . ?
O26 Mo4 O28 85.7(3) . . ?
O32 Mo4 O28 155.1(3) . . ?
O40 Mo4 O39 101.0(3) . . ?
O26 Mo4 O39 154.5(3) . . ?
O32 Mo4 O39 86.6(3) . . ?
O28 Mo4 O39 82.2(3) . . ?
O40 Mo4 O24 170.6(3) . . ?
O26 Mo4 O24 85.4(3) . . ?
O32 Mo4 O24 73.4(3) . . ?
O28 Mo4 O24 81.9(2) . . ?
O39 Mo4 O24 70.8(2) . . ?
Mo9 O4 Mo3 124.9(4) . . ?
C13 N4 C17 118.7(9) . . ?
C13 N4 Ni1 128.1(7) . . ?
C17 N4 Ni1 113.2(7) . . ?
C3 C4 C5 119.2(12) . . ?
O21 Mo5 O19 102.9(3) . . ?
O21 Mo5 O28 103.5(4) . . ?
O19 Mo5 O28 96.9(3) . . ?
O21 Mo5 O22 99.6(3) . . ?
O19 Mo5 O22 88.4(3) . . ?
O28 Mo5 O22 154.5(3) . . ?
O21 Mo5 O25 101.0(3) . . ?
O19 Mo5 O25 155.2(3) . . ?
O28 Mo5 O25 84.1(3) . . ?
O22 Mo5 O25 81.0(3) . . ?
O21 Mo5 O23 170.6(3) . . ?
O19 Mo5 O23 74.1(2) . . ?
O28 Mo5 O23 85.8(3) . . ?
O22 Mo5 O23 71.6(3) . . ?
O25 Mo5 O23 81.3(2) . . ?
C36 N5 C24 114.6(8) . . ?
C36 N5 C30 113.0(10) . . ?
C24 N5 C30 111.4(10) . . ?
C36 N5 Ni2 104.5(7) . . ?
C24 N5 Ni2 104.4(7) . . ?
C30 N5 Ni2 108.2(6) . . ?
N2 C5 C4 121.7(10) . . ?
N2 C5 C6 115.1(9) . . ?
C4 C5 C6 122.9(10) . . ?
O6 Mo6 O33 104.4(3) . . ?
O6 Mo6 O9 102.5(3) . . ?
O33 Mo6 O9 96.8(3) . . ?
O6 Mo6 O7 100.7(3) . . ?
O33 Mo6 O7 86.0(3) . . ?
O9 Mo6 O7 155.1(3) . . ?
O6 Mo6 O14 98.8(3) . . ?
O33 Mo6 O14 155.4(3) . . ?
O9 Mo6 O14 85.9(3) . . ?
O7 Mo6 O14 81.7(3) . . ?
O6 Mo6 O27 170.2(3) . . ?
O33 Mo6 O27 85.2(3) . . ?
O9 Mo6 O27 74.0(3) . . ?
O7 Mo6 O27 81.6(3) . . ?
O14 Mo6 O27 72.0(2) . . ?
C19 N6 C23 119.4(12) . . ?
C19 N6 Ni2 128.2(9) . . ?
C23 N6 Ni2 112.3(8) . . ?
N1 C6 C5 110.7(8) . . ?
O35 Mo7 O29 103.8(3) . . ?
O35 Mo7 O22 102.3(3) . . ?
O29 Mo7 O22 95.7(3) . . ?
O35 Mo7 O12 102.1(4) . . ?
O29 Mo7 O12 85.8(3) . . ?
O22 Mo7 O12 154.5(3) . . ?
O35 Mo7 O36 99.1(3) . . ?
O29 Mo7 O36 155.7(3) . . ?
O22 Mo7 O36 87.4(3) . . ?
O12 Mo7 O36 81.4(3) . . ?
O35 Mo7 O23 169.5(3) . . ?
O29 Mo7 O23 86.3(3) . . ?
O22 Mo7 O23 73.2(3) . . ?
O12 Mo7 O23 81.5(3) . . ?
O36 Mo7 O23 71.5(3) . . ?
Mo9 O7 Mo6 150.2(4) . . ?
C29 N7 C25 117.6(9) . . ?
C29 N7 Ni2 115.6(7) . . ?
C25 N7 Ni2 126.6(7) . . ?
N3 C7 C8 124.2(13) . . ?
O37 Mo8 O20 104.7(4) . . ?
O37 Mo8 O39 102.3(3) . . ?
O20 Mo8 O39 96.4(3) . . ?
O37 Mo8 O16 100.9(3) . . ?
O20 Mo8 O16 85.6(3) . . ?
O39 Mo8 O16 155.3(3) . . ?
O37 Mo8 O38 97.4(4) . . ?
O20 Mo8 O38 156.2(3) . . ?
O39 Mo8 O38 87.2(3) . . ?
O16 Mo8 O38 81.7(3) . . ?
O37 Mo8 O24 168.3(3) . . ?
O20 Mo8 O24 86.8(3) . . ?
O39 Mo8 O24 73.4(3) . . ?
O16 Mo8 O24 82.2(2) . . ?
O38 Mo8 O24 71.7(3) . . ?
Mo3 O8 Mo11 125.8(4) . . ?
C35 N8 C31 119.4(11) . . ?
C35 N8 Ni2 112.4(8) . . ?
C31 N8 Ni2 127.9(8) . . ?
C9 C8 C7 117.4(13) . . ?
Mo6 O9 Mo1 124.6(4) . . ?
O3 Mo9 O7 103.9(4) . . ?
O3 Mo9 O4 101.9(3) . . ?
O7 Mo9 O4 96.1(3) . . ?
O3 Mo9 O42 101.8(3) . . ?
O7 Mo9 O42 85.9(3) . . ?
O4 Mo9 O42 154.9(3) . . ?
O3 Mo9 O41 98.7(3) . . ?
O7 Mo9 O41 156.2(3) . . ?
O4 Mo9 O41 86.4(3) . . ?
O42 Mo9 O41 82.2(3) . . ?
O3 Mo9 O11 169.3(3) . . ?
O7 Mo9 O11 86.4(3) . . ?
O4 Mo9 O11 73.5(3) . . ?
O42 Mo9 O11 81.7(3) . . ?
O41 Mo9 O11 71.6(2) . . ?
C41 N9 C37 116.5(9) . . ?
C41 N9 Ni1 112.2(7) . . ?
C37 N9 Ni1 130.9(7) . . ?
C10 C9 C8 119.5(13) . . ?
O18 Mo10 O17 104.6(3) . . ?
O18 Mo10 O36 102.4(3) . . ?
O17 Mo10 O36 97.0(3) . . ?
O18 Mo10 O20 101.5(3) . . ?
O17 Mo10 O20 85.1(3) . . ?
O36 Mo10 O20 154.6(3) . . ?
O18 Mo10 O19 98.4(3) . . ?
O17 Mo10 O19 155.4(3) . . ?
O36 Mo10 O19 86.6(3) . . ?
O20 Mo10 O19 81.6(3) . . ?
O18 Mo10 O23 168.6(3) . . ?
O17 Mo10 O23 86.6(3) . . ?
O36 Mo10 O23 73.4(3) . . ?
O20 Mo10 O23 81.5(3) . . ?
O19 Mo10 O23 71.1(2) . . ?
C9 C10 C11 119.2(12) . . ?
O10 Mo11 O41 104.4(4) . . ?
O10 Mo11 O16 103.9(4) . . ?
O41 Mo11 O16 96.3(3) . . ?
O10 Mo11 O8 99.8(3) . . ?
O41 Mo11 O8 87.5(3) . . ?
O16 Mo11 O8 154.1(3) . . ?
O10 Mo11 O17 100.9(4) . . ?
O41 Mo11 O17 153.8(3) . . ?
O16 Mo11 O17 84.0(3) . . ?
O8 Mo11 O17 81.5(3) . . ?
O10 Mo11 O11 170.5(3) . . ?
O41 Mo11 O11 72.9(3) . . ?
O16 Mo11 O11 85.4(3) . . ?
O8 Mo11 O11 71.2(2) . . ?
O17 Mo11 O11 81.0(2) . . ?
P1 O11 Mo3 126.6(4) . . ?
P1 O11 Mo9 125.8(4) . . ?
Mo3 O11 Mo9 89.5(2) . . ?
P1 O11 Mo11 125.5(3) . . ?
Mo3 O11 Mo11 88.6(2) . . ?
Mo9 O11 Mo11 88.8(2) . . ?
N3 C11 C10 122.4(11) . . ?
N3 C11 C12 117.4(10) . . ?
C10 C11 C12 120.3(11) . . ?
O34 Mo12 O38 102.7(4) . . ?
O34 Mo12 O42 103.7(4) . . ?
O38 Mo12 O42 95.4(3) . . ?
O34 Mo12 O32 99.8(4) . . ?
O38 Mo12 O32 88.4(3) . . ?
O42 Mo12 O32 154.7(3) . . ?
O34 Mo12 O33 101.2(4) . . ?
O38 Mo12 O33 155.5(3) . . ?
O42 Mo12 O33 84.1(3) . . ?
O32 Mo12 O33 82.3(3) . . ?
O34 Mo12 O24 170.9(3) . . ?
O38 Mo12 O24 74.0(3) . . ?
O42 Mo12 O24 85.2(3) . . ?
O32 Mo12 O24 71.8(3) . . ?
O33 Mo12 O24 81.5(3) . . ?
Mo3 O12 Mo7 151.9(4) . . ?
N1 C12 C11 117.1(10) . . ?
Mo2 O13 Mo3 150.7(4) . . ?
N4 C13 C14 122.9(11) . . ?
Mo2 O14 Mo6 125.5(3) . . ?
C15 C14 C13 118.7(12) . . ?
C14 C15 C16 120.2(11) . . ?
Mo11 O16 Mo8 151.9(4) . . ?
O27 P1 O24 108.6(4) . . ?
O27 P1 O11 109.3(4) . . ?
O24 P1 O11 109.8(4) . . ?
O27 P1 O23 109.8(4) . . ?
O24 P1 O23 109.3(4) . . ?
O11 P1 O23 110.0(4) . . ?
C15 C16 C17 118.6(11) . . ?
Mo10 O17 Mo11 152.5(4) . . ?
N4 C17 C16 120.8(10) . . ?
N4 C17 C18 116.7(9) . . ?
C16 C17 C18 122.3(10) . . ?
N1 C18 C17 111.5(9) . . ?
Mo5 O19 Mo10 125.6(3) . . ?
N6 C19 C20 123.7(13) . . ?
Mo8 O20 Mo10 150.6(4) . . ?
C19 C20 C21 116.2(14) . . ?
C22 C21 C20 122.1(15) . . ?
Mo7 O22 Mo5 125.7(4) . . ?
C21 C22 C23 116.5(15) . . ?
P1 O23 Mo5 126.8(4) . . ?
P1 O23 Mo7 125.1(4) . . ?
Mo5 O23 Mo7 89.3(2) . . ?
P1 O23 Mo10 125.5(4) . . ?
Mo5 O23 Mo10 89.1(2) . . ?
Mo7 O23 Mo10 89.3(2) . . ?
N6 C23 C22 122.0(13) . . ?
N6 C23 C24 115.8(12) . . ?
C22 C23 C24 122.2(13) . . ?
P1 O24 Mo8 125.5(4) . . ?
P1 O24 Mo12 126.6(3) . . ?
Mo8 O24 Mo12 89.1(2) . . ?
P1 O24 Mo4 125.7(4) . . ?
Mo8 O24 Mo4 89.1(2) . . ?
Mo12 O24 Mo4 88.9(2) . . ?
N5 C24 C23 112.0(10) . . ?
C26 C25 N7 122.1(11) . . ?
Mo1 O25 Mo5 151.1(4) . . ?
Mo4 O26 Mo1 151.2(4) . . ?
C25 C26 C27 119.6(12) . . ?
C26 C27 C28 118.7(11) . . ?
P1 O27 Mo1 126.2(4) . . ?
P1 O27 Mo6 126.7(4) . . ?
Mo1 O27 Mo6 89.3(2) . . ?
P1 O27 Mo2 124.9(4) . . ?
Mo1 O27 Mo2 89.2(2) . . ?
Mo6 O27 Mo2 88.61(19) . . ?
Mo5 O28 Mo4 152.1(4) . . ?
C29 C28 C27 118.9(11) . . ?
Mo7 O29 Mo2 151.1(4) . . ?
N7 C29 C28 123.0(10) . . ?
N7 C29 C30 117.3(9) . . ?
C28 C29 C30 119.6(10) . . ?
Mo1 O30 Mo2 124.8(3) . . ?
C29 C30 N5 115.1(9) . . ?
N8 C31 C32 121.2(12) . . ?
Mo4 O32 Mo12 125.8(4) . . ?
C33 C32 C31 119.6(13) . . ?
Mo6 O33 Mo12 151.8(4) . . ?
C34 C33 C32 119.6(13) . . ?
C33 C34 C35 119.8(12) . . ?
N8 C35 C34 120.3(11) . . ?
N8 C35 C36 116.2(11) . . ?
C34 C35 C36 123.2(11) . . ?
Mo10 O36 Mo7 125.7(4) . . ?
N5 C36 C35 112.4(9) . . ?
N9 C37 C38 123.0(10) . . ?
Mo12 O38 Mo8 125.1(4) . . ?
C39 C38 C37 119.7(10) . . ?
Mo8 O39 Mo4 126.6(3) . . ?
C38 C39 C40 118.6(10) . . ?
C41 C40 C39 118.6(10) . . ?
Mo11 O41 Mo9 126.6(4) . . ?
N9 C41 C40 123.3(10) . . ?
N9 C41 C42 114.5(9) . . ?
C40 C41 C42 122.2(10) . . ?
Mo12 O42 Mo9 152.3(4) . . ?
O2 C42 O1 125.4(11) . . ?
O2 C42 C41 116.5(10) . . ?
O1 C42 C41 118.1(9) . . ?



_refine_diff_density_max         2.395

_refine_diff_density_min         -1.045

_refine_diff_density_rms         0.185





####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1471022'
_audit_update_record             
;
2016-10-21 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;
_audit_creation_date             2016-10-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.10.10 svn.r3347 for OlexSys, GUI svn.r5252)
;
_chemical_formula_moiety         'C36 H40 Mo8 N8 Ni2 O28'
_chemical_formula_sum            'C36 H40 Mo8 N8 Ni2 O28'
_chemical_formula_weight         1917.59
_chemical_oxdiff_formula         'Ni1 C18 N4 H18 N2 Mo7 O24'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.2553(4)
_cell_length_b                   15.3666(4)
_cell_length_c                   15.4604(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.489(4)
_cell_angle_gamma                90
_cell_volume                     2727.36(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3686
_cell_measurement_theta_max      28.7770
_cell_measurement_theta_min      3.2300
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.3349
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_F_000             1830.6232
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12597
_diffrn_reflns_theta_full        24.9976
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.81
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   22.00   48.35   0.8500    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4428   57.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   78.50   0.8500    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4428   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   21.15   0.8500    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4428   83.0000 -103.8659 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   45.35   0.8500    7.5000
omega____ theta____ kappa____ phi______ frames
    -       18.4428  -77.0000   30.0000 111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0164884000
_diffrn_orient_matrix_UB_12      -0.0334794000
_diffrn_orient_matrix_UB_13      0.0337018000
_diffrn_orient_matrix_UB_21      0.0303185000
_diffrn_orient_matrix_UB_22      0.0309032000
_diffrn_orient_matrix_UB_23      0.0339920000
_diffrn_orient_matrix_UB_31      -0.0512317000
_diffrn_orient_matrix_UB_32      0.0075007000
_diffrn_orient_matrix_UB_33      0.0103118000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_temperature      296(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -8
_reflns_number_gt                3996
_reflns_number_total             4794
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.6401
_refine_diff_density_min         -0.6510
_refine_diff_density_rms         0.1465
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.2412
_refine_ls_goodness_of_fit_ref   1.0559
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.0559
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+2.1735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0692
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C12(H12a,H12b), C18(H18a,H18b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C16(H16), C2(H2), C4(H4), C7(H7), C13(H13), C3(H3), C14(H14), C8(H8),
 C9(H9), C15(H15), C10(H10)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Mo1 Mo 0.28562(3) 0.52375(3) 0.02903(3) 0.02137(11) Uani 1.000000 .
Mo2 Mo 0.32831(3) 0.70234(3) -0.07180(3) 0.02261(11) Uani 1.000000 .
Mo3 Mo 0.56051(3) 0.49016(3) 0.12298(2) 0.02088(11) Uani 1.000000 .
Mo4 Mo 0.61048(3) 0.66657(3) 0.03081(3) 0.02259(11) Uani 1.000000 .
Ni1 Ni 0.33189(5) 0.81826(4) 0.14329(4) 0.02560(15) Uani 1.000000 .
O13 O 0.6778(2) 0.5517(2) 0.08717(19) 0.0230(7) Uani 1.000000 .
O6 O 0.3047(2) 0.5815(2) 0.1282(2) 0.0299(8) Uani 1.000000 .
O1 O 0.3293(2) 0.7576(2) 0.0263(2) 0.0286(7) Uani 1.000000 .
O7 O 0.4557(2) 0.57734(19) 0.01877(18) 0.0193(6) Uani 1.000000 .
O8 O 0.4083(2) 0.43406(19) 0.08835(19) 0.0223(7) Uani 1.000000 .
O5 O 0.1639(2) 0.4630(2) 0.0125(2) 0.0347(8) Uani 1.000000 .
O9 O 0.6435(2) 0.3963(2) 0.16611(19) 0.0272(7) Uani 1.000000 .
O11 O 0.6107(3) 0.7158(2) 0.1293(2) 0.0353(8) Uani 1.000000 .
O3 O 0.2262(2) 0.6111(2) -0.06253(19) 0.0252(7) Uani 1.000000 .
O1W O 0.4432(3) 0.7199(2) 0.2248(2) 0.0376(8) Uani 1.000000 .
H1Wa H 0.5045(3) 0.7169(2) 0.2112(2) 0.0451(10) Uiso 1.000000 R
H1Wb H 0.4079(3) 0.6713(2) 0.2136(2) 0.0451(10) Uiso 1.000000 R
O4 O 0.4846(2) 0.7267(2) -0.0608(2) 0.0267(7) Uani 1.000000 .
O2 O 0.2450(3) 0.7659(2) -0.1592(2) 0.0383(9) Uani 1.000000 .
O10 O 0.5636(3) 0.5466(2) 0.2175(2) 0.0322(8) Uani 1.000000 .
N2 N 0.1903(3) 0.7591(3) 0.1611(3) 0.0290(9) Uani 1.000000 .
N4 N 0.4762(3) 0.8949(3) 0.1620(3) 0.0313(9) Uani 1.000000 .
O12 O 0.7258(3) 0.7091(2) 0.0093(2) 0.0380(8) Uani 1.000000 .
N3 N 0.2271(3) 0.9212(3) 0.0731(3) 0.0300(9) Uani 1.000000 .
N1 N 0.3303(3) 0.8874(3) 0.2597(3) 0.0304(9) Uani 1.000000 .
C17 C 0.5081(4) 0.9405(3) 0.2421(3) 0.0331(12) Uani 1.000000 .
C11 C 0.2157(4) 0.9842(3) 0.1281(4) 0.0357(12) Uani 1.000000 .
C5 C 0.1781(4) 0.7793(3) 0.2415(3) 0.0343(12) Uani 1.000000 .
C1 C 0.1029(4) 0.7169(3) 0.0966(3) 0.0345(12) Uani 1.000000 .
H1 H 0.1123(4) 0.7012(3) 0.0415(3) 0.0414(14) Uiso 1.000000 R
C16 C 0.5874(4) 1.0080(4) 0.2587(4) 0.0444(14) Uani 1.000000 .
H16 H 0.6073(4) 1.0394(4) 0.3135(4) 0.0533(17) Uiso 1.000000 R
C6 C 0.2822(4) 0.8240(4) 0.3101(3) 0.0394(13) Uani 1.000000 .
H6a H 0.3411(4) 0.7813(4) 0.3414(3) 0.0473(16) Uiso 1.000000 R
H6b H 0.2591(4) 0.8541(4) 0.3561(3) 0.0473(16) Uiso 1.000000 R
C2 C -0.0005(4) 0.6961(4) 0.1091(4) 0.0451(14) Uani 1.000000 .
H2 H -0.0589(4) 0.6656(4) 0.0643(4) 0.0542(17) Uiso 1.000000 R
C12 C 0.2558(4) 0.9650(4) 0.2304(4) 0.0414(13) Uani 1.000000 .
H12a H 0.1877(4) 0.9575(4) 0.2479(4) 0.0496(16) Uiso 1.000000 R
H12b H 0.2983(4) 1.0150(4) 0.2638(4) 0.0496(16) Uiso 1.000000 R
C4 C 0.0761(5) 0.7622(4) 0.2577(4) 0.0503(15) Uani 1.000000 .
H4 H 0.0689(5) 0.7776(4) 0.3136(4) 0.0604(19) Uiso 1.000000 R
C7 C 0.1834(4) 0.9339(4) -0.0187(4) 0.0424(14) Uani 1.000000 .
H7 H 0.1882(4) 0.8889(4) -0.0575(4) 0.0508(16) Uiso 1.000000 R
C13 C 0.5261(4) 0.9138(4) 0.0998(4) 0.0405(13) Uani 1.000000 .
H13 H 0.5057(4) 0.8815(4) 0.0455(4) 0.0486(16) Uiso 1.000000 R
C18 C 0.4536(4) 0.9104(4) 0.3103(3) 0.0377(13) Uani 1.000000 .
H18a H 0.4580(4) 0.9563(4) 0.3545(3) 0.0452(15) Uiso 1.000000 R
H18b H 0.4952(4) 0.8601(4) 0.3438(3) 0.0452(15) Uiso 1.000000 R
C3 C -0.0144(5) 0.7221(4) 0.1902(4) 0.0551(16) Uani 1.000000 .
H3 H -0.0846(5) 0.7124(4) 0.1991(4) 0.066(2) Uiso 1.000000 R
C14 C 0.6067(4) 0.9796(4) 0.1140(4) 0.0552(17) Uani 1.000000 .
H14 H 0.6411(4) 0.9913(4) 0.0703(4) 0.066(2) Uiso 1.000000 R
C8 C 0.1326(5) 1.0098(4) -0.0569(4) 0.0605(18) Uani 1.000000 .
H8 H 0.1031(5) 1.0162(4) -0.1207(4) 0.073(2) Uiso 1.000000 R
C9 C 0.1246(7) 1.0774(5) -0.0009(5) 0.085(2) Uani 1.000000 .
H9 H 0.0924(7) 1.1306(5) -0.0256(5) 0.102(3) Uiso 1.000000 R
C15 C 0.6359(4) 1.0282(4) 0.1948(5) 0.0588(18) Uani 1.000000 .
H15 H 0.6883(4) 1.0741(4) 0.2049(5) 0.071(2) Uiso 1.000000 R
C10 C 0.1665(6) 1.0632(4) 0.0942(4) 0.0654(19) Uani 1.000000 .
H10 H 0.1611(6) 1.1067(4) 0.1344(4) 0.078(2) Uiso 1.000000 R


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 Mo2 3.2874(6) . ?
Mo1 Mo3 3.4967(5) 3_665 ?
Mo1 Mo3 3.2093(5) . ?
Mo1 Mo4 3.4431(5) 3_665 ?
Mo1 O13 2.310(3) 3_665 ?
Mo1 O6 1.715(3) . ?
Mo1 O7 2.297(3) . ?
Mo1 O8 2.009(3) . ?
Mo1 O5 1.702(3) . ?
Mo1 O3 1.901(3) . ?
Mo2 Mo3 3.4623(6) 3_665 ?
Mo2 Mo4 3.3071(5) . ?
Mo2 O1 1.735(3) . ?
Mo2 O7 2.561(3) . ?
Mo2 O9 2.213(3) 3_665 ?
Mo2 O3 1.918(3) . ?
Mo2 O4 1.900(3) . ?
Mo2 O2 1.690(3) . ?
Mo3 Mo4 3.2195(6) . ?
Mo3 O13 1.955(3) . ?
Mo3 O7 2.143(3) . ?
Mo3 O7 2.369(3) 3_665 ?
Mo3 O8 1.952(3) . ?
Mo3 O9 1.756(3) . ?
Mo3 O10 1.688(3) . ?
Mo4 O13 2.013(3) . ?
Mo4 O7 2.295(3) . ?
Mo4 O8 2.354(3) 3_665 ?
Mo4 O11 1.700(3) . ?
Mo4 O4 1.926(3) . ?
Mo4 O12 1.693(3) . ?
Ni1 O1 2.025(3) . ?
Ni1 O1W 2.128(3) . ?
Ni1 N2 2.061(4) . ?
Ni1 N4 2.059(4) . ?
Ni1 N3 2.087(4) . ?
Ni1 N1 2.096(4) . ?
N2 C5 1.341(6) . ?
N2 C1 1.347(6) . ?
N4 C17 1.356(6) . ?
N4 C13 1.339(6) . ?
N3 C11 1.328(6) . ?
N3 C7 1.344(6) . ?
N1 C6 1.491(6) . ?
N1 C12 1.474(6) . ?
N1 C18 1.481(5) . ?
C17 C16 1.383(7) . ?
C17 C18 1.505(7) . ?
C11 C12 1.513(7) . ?
C11 C10 1.375(8) . ?
C5 C6 1.508(6) . ?
C5 C4 1.382(6) . ?
C1 C2 1.385(6) . ?
C16 C15 1.356(8) . ?
C2 C3 1.382(8) . ?
C4 C3 1.374(7) . ?
C7 C8 1.357(8) . ?
C13 C14 1.377(7) . ?
C14 C15 1.390(8) . ?
C8 C9 1.377(9) . ?
C9 C10 1.395(9) . ?

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
Mo3 Mo1 Mo2 91.880(13) . . ?
Mo3 Mo1 Mo2 61.284(11) 3_665 . ?
Mo4 Mo1 Mo2 116.518(14) 3_665 . ?
Mo4 Mo1 Mo3 55.274(11) 3_665 3_665 ?
Mo4 Mo1 Mo3 63.682(11) 3_665 . ?
O13 Mo1 Mo2 86.78(8) 3_665 . ?
O13 Mo1 Mo3 31.74(7) 3_665 3_665 ?
O13 Mo1 Mo3 79.19(6) 3_665 . ?
O13 Mo1 Mo4 34.31(7) 3_665 3_665 ?
O6 Mo1 Mo2 89.85(10) . . ?
O6 Mo1 Mo3 134.07(10) . 3_665 ?
O6 Mo1 Mo3 83.43(10) . . ?
O6 Mo1 Mo4 137.06(10) . 3_665 ?
O6 Mo1 O13 162.17(12) . 3_665 ?
O7 Mo1 Mo2 50.89(7) . . ?
O7 Mo1 Mo3 41.84(7) . . ?
O7 Mo1 Mo3 42.26(7) . 3_665 ?
O7 Mo1 Mo4 81.73(7) . 3_665 ?
O7 Mo1 O13 72.45(10) . 3_665 ?
O7 Mo1 O6 91.89(12) . . ?
O8 Mo1 Mo2 124.83(8) . . ?
O8 Mo1 Mo3 76.78(8) . 3_665 ?
O8 Mo1 Mo3 35.28(8) . . ?
O8 Mo1 Mo4 41.57(8) . 3_665 ?
O8 Mo1 O13 72.10(10) . 3_665 ?
O8 Mo1 O6 95.79(13) . . ?
O8 Mo1 O7 74.05(10) . . ?
O5 Mo1 Mo2 131.55(11) . . ?
O5 Mo1 Mo3 121.09(11) . 3_665 ?
O5 Mo1 Mo3 134.92(11) . . ?
O5 Mo1 Mo4 83.18(11) . 3_665 ?
O5 Mo1 O13 90.38(13) . 3_665 ?
O5 Mo1 O6 104.83(15) . . ?
O5 Mo1 O7 162.78(13) . . ?
O5 Mo1 O8 99.75(14) . . ?
O3 Mo1 Mo2 30.74(8) . . ?
O3 Mo1 Mo3 72.47(8) . 3_665 ?
O3 Mo1 Mo3 121.22(8) . . ?
O3 Mo1 Mo4 118.75(9) . 3_665 ?
O3 Mo1 O13 84.45(11) . 3_665 ?
O3 Mo1 O6 101.37(14) . . ?
O3 Mo1 O7 79.38(10) . . ?
O3 Mo1 O8 148.71(12) . . ?
O3 Mo1 O5 100.85(14) . . ?
Mo3 Mo2 Mo1 62.340(11) 3_665 . ?
Mo4 Mo2 Mo1 86.961(13) . . ?
Mo4 Mo2 Mo3 62.517(11) . 3_665 ?
O1 Mo2 Mo1 87.01(10) . . ?
O1 Mo2 Mo3 137.33(10) . 3_665 ?
O1 Mo2 Mo4 88.61(9) . . ?
O7 Mo2 Mo1 44.12(6) . . ?
O7 Mo2 Mo3 43.18(6) . 3_665 ?
O7 Mo2 Mo4 43.79(6) . . ?
O7 Mo2 O1 94.18(12) . . ?
O9 Mo2 Mo1 80.09(8) 3_665 . ?
O9 Mo2 Mo3 25.76(7) 3_665 3_665 ?
O9 Mo2 Mo4 79.87(7) 3_665 . ?
O9 Mo2 O1 163.08(13) 3_665 . ?
O9 Mo2 O7 68.93(10) 3_665 . ?
O3 Mo2 Mo1 30.44(8) . . ?
O3 Mo2 Mo3 73.24(9) . 3_665 ?
O3 Mo2 Mo4 116.27(8) . . ?
O3 Mo2 O1 95.62(13) . . ?
O3 Mo2 O7 72.50(10) . . ?
O3 Mo2 O9 78.74(12) . 3_665 ?
O4 Mo2 Mo1 116.40(9) . . ?
O4 Mo2 Mo3 73.96(9) . 3_665 ?
O4 Mo2 Mo4 30.41(9) . . ?
O4 Mo2 O1 97.28(13) . . ?
O4 Mo2 O7 72.31(11) . . ?
O4 Mo2 O9 78.99(12) . 3_665 ?
O4 Mo2 O3 143.22(13) . . ?
O2 Mo2 Mo1 135.21(12) . . ?
O2 Mo2 Mo3 119.14(12) . 3_665 ?
O2 Mo2 Mo4 135.82(11) . . ?
O2 Mo2 O1 103.50(15) . . ?
O2 Mo2 O7 162.32(13) . . ?
O2 Mo2 O9 93.38(14) . 3_665 ?
O2 Mo2 O3 104.77(14) . . ?
O2 Mo2 O4 105.42(15) . . ?
Mo2 Mo3 Mo1 56.376(11) 3_665 3_665 ?
Mo2 Mo3 Mo1 117.951(15) 3_665 . ?
Mo4 Mo3 Mo1 61.517(11) . 3_665 ?
Mo4 Mo3 Mo1 89.795(13) . . ?
Mo4 Mo3 Mo2 117.853(14) . 3_665 ?
O13 Mo3 Mo1 123.59(8) . . ?
O13 Mo3 Mo1 38.43(9) . 3_665 ?
O13 Mo3 Mo2 87.80(9) . 3_665 ?
O13 Mo3 Mo4 36.38(8) . . ?
O7 Mo3 Mo1 81.69(7) . 3_665 ?
O7 Mo3 Mo1 45.65(7) . . ?
O7 Mo3 Mo1 85.25(6) 3_665 . ?
O7 Mo3 Mo1 40.69(6) 3_665 3_665 ?
O7 Mo3 Mo2 122.87(7) . 3_665 ?
O7 Mo3 Mo2 47.69(7) 3_665 3_665 ?
O7 Mo3 Mo4 45.39(7) . . ?
O7 Mo3 Mo4 85.79(7) 3_665 . ?
O7 Mo3 O13 77.97(11) . . ?
O7 Mo3 O13 77.39(11) 3_665 . ?
O8 Mo3 Mo1 36.48(8) . . ?
O8 Mo3 Mo1 118.49(8) . 3_665 ?
O8 Mo3 Mo2 88.55(9) . 3_665 ?
O8 Mo3 Mo4 124.20(8) . . ?
O8 Mo3 O13 149.59(11) . . ?
O8 Mo3 O7 77.90(10) . 3_665 ?
O8 Mo3 O7 78.81(11) . . ?
O9 Mo3 Mo1 132.90(10) . . ?
O9 Mo3 Mo1 80.10(9) . 3_665 ?
O9 Mo3 Mo2 33.20(9) . 3_665 ?
O9 Mo3 Mo4 133.22(10) . . ?
O9 Mo3 O13 96.85(13) . . ?
O9 Mo3 O7 156.07(12) . . ?
O9 Mo3 O7 80.88(11) . 3_665 ?
O9 Mo3 O8 96.46(13) . . ?
O10 Mo3 Mo1 90.64(10) . . ?
O10 Mo3 Mo1 139.38(11) . 3_665 ?
O10 Mo3 Mo2 138.19(11) . 3_665 ?
O10 Mo3 Mo4 90.02(11) . . ?
O10 Mo3 O13 101.56(14) . . ?
O10 Mo3 O7 174.13(13) . 3_665 ?
O10 Mo3 O7 98.94(13) . . ?
O10 Mo3 O8 101.20(13) . . ?
O10 Mo3 O9 104.99(14) . . ?
Mo2 Mo4 Mo1 115.802(14) . 3_665 ?
Mo3 Mo4 Mo1 63.209(12) . 3_665 ?
Mo3 Mo4 Mo2 91.337(13) . . ?
O13 Mo4 Mo1 40.32(8) . 3_665 ?
O13 Mo4 Mo2 123.69(8) . . ?
O13 Mo4 Mo3 35.18(7) . . ?
O7 Mo4 Mo1 81.01(7) . 3_665 ?
O7 Mo4 Mo2 50.54(7) . . ?
O7 Mo4 Mo3 41.66(7) . . ?
O7 Mo4 O13 73.33(10) . . ?
O8 Mo4 Mo1 34.50(7) 3_665 3_665 ?
O8 Mo4 Mo2 86.23(6) 3_665 . ?
O8 Mo4 Mo3 79.14(7) 3_665 . ?
O8 Mo4 O13 71.08(10) 3_665 . ?
O8 Mo4 O7 72.08(9) 3_665 . ?
O11 Mo4 Mo1 137.24(11) . 3_665 ?
O11 Mo4 Mo2 91.69(10) . . ?
O11 Mo4 Mo3 85.39(12) . . ?
O11 Mo4 O13 97.51(14) . . ?
O11 Mo4 O7 94.65(13) . . ?
O11 Mo4 O8 164.32(14) . 3_665 ?
O4 Mo4 Mo1 119.10(9) . 3_665 ?
O4 Mo4 Mo2 29.96(9) . . ?
O4 Mo4 Mo3 120.13(9) . . ?
O4 Mo4 O13 147.18(12) . . ?
O4 Mo4 O7 78.48(11) . . ?
O4 Mo4 O8 84.60(11) . 3_665 ?
O4 Mo4 O11 101.24(14) . . ?
O12 Mo4 Mo1 82.08(12) . 3_665 ?
O12 Mo4 Mo2 130.27(12) . . ?
O12 Mo4 Mo3 135.51(12) . . ?
O12 Mo4 O13 100.36(14) . . ?
O12 Mo4 O7 159.76(14) . . ?
O12 Mo4 O8 87.68(13) . 3_665 ?
O12 Mo4 O11 105.33(16) . . ?
O12 Mo4 O4 100.32(15) . . ?
O1W Ni1 O1 90.47(12) . . ?
N2 Ni1 O1 99.52(13) . . ?
N2 Ni1 O1W 90.13(14) . . ?
N4 Ni1 O1 97.63(14) . . ?
N4 Ni1 O1W 88.99(14) . . ?
N4 Ni1 N2 162.83(16) . . ?
N3 Ni1 O1 93.99(14) . . ?
N3 Ni1 O1W 175.29(14) . . ?
N3 Ni1 N2 90.61(15) . . ?
N3 Ni1 N4 88.93(15) . . ?
N1 Ni1 O1 176.68(14) . . ?
N1 Ni1 O1W 92.77(14) . . ?
N1 Ni1 N2 81.23(15) . . ?
N1 Ni1 N4 81.69(15) . . ?
N1 Ni1 N3 82.75(15) . . ?
Mo3 O13 Mo1 109.84(13) . 3_665 ?
Mo4 O13 Mo1 105.37(12) . 3_665 ?
Mo4 O13 Mo3 108.44(12) . . ?
Ni1 O1 Mo2 178.02(19) . . ?
Mo2 O7 Mo1 84.99(8) . . ?
Mo3 O7 Mo1 92.50(10) . . ?
Mo3 O7 Mo1 97.05(10) 3_665 . ?
Mo3 O7 Mo2 166.03(13) . . ?
Mo3 O7 Mo2 89.14(8) 3_665 . ?
Mo4 O7 Mo1 162.31(14) . . ?
Mo4 O7 Mo2 85.67(9) . . ?
Mo4 O7 Mo3 97.79(10) . 3_665 ?
Mo4 O7 Mo3 92.95(9) . . ?
Mo3 O8 Mo1 108.24(14) . . ?
Mo4 O8 Mo1 103.93(11) 3_665 . ?
Mo4 O8 Mo3 109.11(12) 3_665 . ?
Mo3 O9 Mo2 121.04(14) . 3_665 ?
Mo2 O3 Mo1 118.82(14) . . ?
Mo4 O4 Mo2 119.63(16) . . ?
C5 N2 Ni1 113.2(3) . . ?
C1 N2 Ni1 127.0(3) . . ?
C1 N2 C5 118.7(4) . . ?
C17 N4 Ni1 112.5(3) . . ?
C13 N4 Ni1 127.5(3) . . ?
C13 N4 C17 119.1(4) . . ?
C11 N3 Ni1 113.8(3) . . ?
C7 N3 Ni1 127.2(4) . . ?
C7 N3 C11 118.6(5) . . ?
C6 N1 Ni1 104.0(3) . . ?
C12 N1 Ni1 109.7(3) . . ?
C12 N1 C6 111.9(4) . . ?
C18 N1 Ni1 105.0(3) . . ?
C18 N1 C6 113.4(4) . . ?
C18 N1 C12 112.1(4) . . ?
C16 C17 N4 121.1(5) . . ?
C18 C17 N4 115.1(4) . . ?
C18 C17 C16 123.8(5) . . ?
C12 C11 N3 117.3(5) . . ?
C10 C11 N3 122.0(5) . . ?
C10 C11 C12 120.6(5) . . ?
C6 C5 N2 114.6(4) . . ?
C4 C5 N2 121.7(4) . . ?
C4 C5 C6 123.7(5) . . ?
C2 C1 N2 122.5(5) . . ?
C15 C16 C17 119.7(5) . . ?
C5 C6 N1 108.8(4) . . ?
C3 C2 C1 118.0(5) . . ?
C11 C12 N1 114.8(4) . . ?
C3 C4 C5 119.3(5) . . ?
C8 C7 N3 122.4(6) . . ?
C14 C13 N4 121.8(5) . . ?
C17 C18 N1 109.0(4) . . ?
C4 C3 C2 119.7(5) . . ?
C15 C14 C13 118.8(5) . . ?
C9 C8 C7 119.9(6) . . ?
C10 C9 C8 117.6(6) . . ?
C14 C15 C16 119.4(5) . . ?
C9 C10 C11 119.4(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_7
_database_code_depnum_ccdc_archive 'CCDC 1486075'
_audit_update_record             
;
2016-10-31 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;
_audit_creation_date             2016-10-31
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.10.10 svn.r3347 for OlexSys, GUI svn.r5252)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C18 H24 Cr Cu Mo6 N4 O24), C36 H43 Cr Cu2 Mo6 N8 O24, 4(H2 O)'
_chemical_formula_sum            'C72 H99 Cr3 Cu4 Mo18 N16 O76'
_chemical_formula_weight         4541.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H20 Mo4 N4 O13 Cu1'
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                   14.4947(6)
_cell_length_b                   15.7549(4)
_cell_length_c                   15.8183(6)
_cell_angle_alpha                99.314(3)
_cell_angle_beta                 116.519(4)
_cell_angle_gamma                91.546(3)
_cell_volume                     3169.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8946
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.9390
_cell_measurement_theta_min      3.1090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2195
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23137
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   23.05   0.8500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0522  -99.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   22.35   0.8500   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.0522  -99.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega   -5.00   89.35   0.8500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2865   38.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   80.50   0.8500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2865 -178.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   93.10   0.8500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2865  178.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega   19.00   52.15   0.8500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2865  -99.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega  -41.00   83.10   0.8500   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2865    0.0000 -120.0000 146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0144152000
_diffrn_orient_matrix_UB_12      -0.0041179000
_diffrn_orient_matrix_UB_13      0.0366282000
_diffrn_orient_matrix_UB_21      -0.0529827000
_diffrn_orient_matrix_UB_22      -0.0009899000
_diffrn_orient_matrix_UB_23      -0.0333283000
_diffrn_orient_matrix_UB_31      -0.0037667000
_diffrn_orient_matrix_UB_32      -0.0457176000
_diffrn_orient_matrix_UB_33      -0.0125521000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9230
_reflns_number_total             11152
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         11152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.021
_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)+(0.0283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0651
_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. Others
 Fixed Sof: H25(0.5) H28(0.5) H19(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5) O3W(0.5)
 H3WA(0.5) H3WB(0.5)
3.a Riding coordinates:
 O14(H14), O15(H15), O22(H22), O25(H25), O26(H26), O28(H28), O30(H30),
 O19(H19), O20(H20), O27(H27), O36(H36), O1W(H1WA,H1WB), O2W(H2WA,H2WB),
 O3W(H3WA,H3WB)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C30(H30A,H30B),
 C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14A), C15(H15A), C16(H16), C19(H19A), C20(H20A), C21(H21), C22(H22A),
 C25(H25A), C26(H26A), C27(H27A), C28(H28A), C31(H31), C32(H32), C33(H33),
 C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.68015(3) 0.16986(2) 0.37649(2) 0.02106(8) Uani 1 1 d . . . . .
Mo3 Mo 0.46317(3) 0.16755(2) -0.08759(2) 0.02235(9) Uani 1 1 d . . . . .
Mo4 Mo 0.69779(3) 0.10442(2) 0.01862(2) 0.02309(9) Uani 1 1 d . . . . .
Mo5 Mo 0.33309(3) 0.22376(2) 0.03558(2) 0.02354(9) Uani 1 1 d . . . . .
Mo6 Mo 0.80872(3) 0.10571(2) 0.25484(2) 0.02375(9) Uani 1 1 d . . . . .
Mo7 Mo 0.44345(3) 0.22212(2) 0.27112(2) 0.02348(9) Uani 1 1 d . . . . .
Cu1 Cu 0.77104(4) 0.04973(3) 0.56141(4) 0.03523(14) Uani 1 1 d . . . . .
Cr1 Cr 0.56749(4) 0.16478(3) 0.13842(4) 0.01639(13) Uani 1 1 d . . . . .
O1 O 0.7206(2) 0.08582(16) 0.44006(19) 0.0317(7) Uani 1 1 d . . . . .
O2 O 0.4284(2) 0.25615(15) -0.14082(19) 0.0306(7) Uani 1 1 d . . . . .
O3 O 0.7061(2) 0.25929(16) 0.46233(19) 0.0327(7) Uani 1 1 d . . . . .
O4 O 0.8443(3) 0.02177(18) 0.3125(2) 0.0464(8) Uani 1 1 d . . . . .
O5 O 0.9196(2) 0.15541(19) 0.2651(2) 0.0444(8) Uani 1 1 d . . . . .
O6 O 0.7487(2) 0.03872(15) 0.12092(19) 0.0271(6) Uani 1 1 d . . . . .
O7 O 0.8093(2) 0.15486(17) 0.0314(2) 0.0374(7) Uani 1 1 d . . . . .
O8 O 0.79285(19) 0.19021(15) 0.34977(18) 0.0253(6) Uani 1 1 d . . . . .
O9 O 0.5342(2) 0.14251(14) 0.33500(18) 0.0251(6) Uani 1 1 d . . . . .
O10 O 0.4736(2) 0.30863(17) 0.3614(2) 0.0420(8) Uani 1 1 d . . . . .
O11 O 0.3297(2) 0.17169(17) 0.2533(2) 0.0411(8) Uani 1 1 d . . . . .
O12 O 0.2240(2) 0.16895(16) 0.0246(2) 0.0348(7) Uani 1 1 d . . . . .
O13 O 0.38915(19) 0.29089(14) 0.16502(18) 0.0246(6) Uani 1 1 d . . . . .
O14 O 0.43169(18) 0.13897(14) 0.13392(17) 0.0211(6) Uani 1 1 d . . . . .
H14 H 0.4062 0.0872 0.1206 0.035(13) Uiso 1 1 d R . . . .
O15 O 0.34100(19) 0.13840(15) -0.06844(18) 0.0280(6) Uani 1 1 d . . . . .
H15 H 0.3119 0.0883 -0.0787 0.042 Uiso 1 1 d R . . . .
O16 O 0.4307(2) 0.08189(15) -0.18156(19) 0.0290(7) Uani 1 1 d . . . . .
O17 O 0.6626(2) 0.01996(15) -0.07669(19) 0.0322(7) Uani 1 1 d . . . . .
O18 O 0.6112(2) 0.19171(15) -0.04974(18) 0.0283(6) Uani 1 1 d . . . . .
O22 O 0.70717(18) 0.19119(14) 0.15077(17) 0.0198(6) Uani 1 1 d . . . . .
H22 H 0.7214 0.2418 0.1463 0.030 Uiso 1 1 d R . . . .
O25 O 0.4924(2) 0.24284(15) 0.05159(19) 0.0260(6) Uani 1 1 d . . . . .
H25 H 0.5141 0.2953 0.0618 0.039 Uiso 0.5 1 d R . . A 2
O26 O 0.64110(19) 0.08706(14) 0.22922(17) 0.0197(6) Uani 1 1 d . . . . .
H26 H 0.6092 0.0395 0.2235 0.063(17) Uiso 1 1 d R . . . .
O28 O 0.54518(19) 0.08670(16) 0.02001(18) 0.0263(6) Uani 1 1 d . . . . .
H28 H 0.5366 0.0336 0.0193 0.02(2) Uiso 0.5 1 d R . . B -1
O29 O 0.2912(2) 0.30558(15) -0.0267(2) 0.0310(7) Uani 1 1 d . . . . .
O30 O 0.59365(18) 0.24408(14) 0.25965(17) 0.0178(6) Uani 1 1 d . . . . .
H30 H 0.6030 0.2960 0.2564 0.028(12) Uiso 1 1 d R . . . .
N1 N 0.7649(3) -0.0770(2) 0.5061(3) 0.0421(10) Uani 1 1 d . . . . .
N2 N 0.6628(3) 0.0985(2) 0.6039(3) 0.0432(10) Uani 1 1 d . . . . .
N3 N 0.9151(3) 0.1221(2) 0.6314(3) 0.0434(10) Uani 1 1 d . . . . .
N4 N 0.8237(3) 0.0080(2) 0.6874(3) 0.0476(11) Uani 1 1 d . . . . .
C1 C 0.7171(4) -0.1166(3) 0.4138(3) 0.0455(12) Uani 1 1 d . . . . .
H1 H 0.6917 -0.0830 0.3667 0.055 Uiso 1 1 calc R . . . .
C2 C 0.7040(4) -0.2042(3) 0.3862(4) 0.0590(15) Uani 1 1 d . . . . .
H2 H 0.6713 -0.2299 0.3212 0.071 Uiso 1 1 calc R . . . .
C3 C 0.7402(4) -0.2545(3) 0.4564(4) 0.0688(18) Uani 1 1 d . . . . .
H3 H 0.7287 -0.3145 0.4395 0.083 Uiso 1 1 calc R . . . .
C4 C 0.7928(4) -0.2143(3) 0.5505(4) 0.0661(17) Uani 1 1 d . . . . .
H4 H 0.8204 -0.2468 0.5985 0.079 Uiso 1 1 calc R . . . .
C5 C 0.8050(4) -0.1254(3) 0.5742(3) 0.0503(14) Uani 1 1 d . . . . .
C6 C 0.8661(5) -0.0747(3) 0.6751(3) 0.0692(19) Uani 1 1 d . . . . .
H6A H 0.8638 -0.1085 0.7203 0.083 Uiso 1 1 calc R . . . .
H6B H 0.9380 -0.0631 0.6890 0.083 Uiso 1 1 calc R . . . .
C7 C 0.6024(4) 0.1626(3) 0.5760(4) 0.0584(15) Uani 1 1 d . . . . .
H7 H 0.5983 0.1840 0.5232 0.070 Uiso 1 1 calc R . . . .
C8 C 0.5466(4) 0.1977(4) 0.6212(4) 0.0657(16) Uani 1 1 d . . . . .
H8 H 0.5061 0.2419 0.6000 0.079 Uiso 1 1 calc R . . . .
C9 C 0.5529(5) 0.1652(5) 0.6988(4) 0.0779(19) Uani 1 1 d . . . . .
H9 H 0.5170 0.1882 0.7318 0.093 Uiso 1 1 calc R . . . .
C10 C 0.6103(5) 0.1008(4) 0.7269(4) 0.0667(17) Uani 1 1 d . . . . .
H10 H 0.6129 0.0779 0.7784 0.080 Uiso 1 1 calc R . . . .
C11 C 0.6659(4) 0.0678(3) 0.6797(3) 0.0505(14) Uani 1 1 d . . . . .
C12 C 0.7309(5) -0.0045(3) 0.7052(4) 0.0674(18) Uani 1 1 d . . . . .
H12A H 0.6900 -0.0590 0.6667 0.081 Uiso 1 1 calc R . . . .
H12B H 0.7540 -0.0067 0.7725 0.081 Uiso 1 1 calc R . . . .
C13 C 0.9642(4) 0.1631(3) 0.5932(4) 0.0582(15) Uani 1 1 d . . . . .
H13 H 0.9292 0.1666 0.5285 0.070 Uiso 1 1 calc R . . . .
C14 C 1.0649(4) 0.2004(4) 0.6466(5) 0.0728(18) Uani 1 1 d . . . . .
H14A H 1.0969 0.2291 0.6180 0.087 Uiso 1 1 calc R . . . .
C15 C 1.1179(5) 0.1954(4) 0.7405(5) 0.0768(19) Uani 1 1 d . . . . .
H15A H 1.1862 0.2204 0.7771 0.092 Uiso 1 1 calc R . . . .
C16 C 1.0679(4) 0.1520(3) 0.7813(4) 0.0673(17) Uani 1 1 d . . . . .
H16 H 1.1024 0.1468 0.8455 0.081 Uiso 1 1 calc R . . . .
C17 C 0.9676(4) 0.1175(3) 0.7251(4) 0.0495(13) Uani 1 1 d . . . . .
C18 C 0.9038(4) 0.0739(3) 0.7633(3) 0.0567(15) Uani 1 1 d . . . . .
H18A H 0.9490 0.0469 0.8158 0.068 Uiso 1 1 calc R . . . .
H18B H 0.8711 0.1170 0.7884 0.068 Uiso 1 1 calc R . . . .
Mo2 Mo 0.73462(2) 0.44954(2) 0.13370(3) 0.02275(9) Uani 1 1 d . . . . .
Mo8 Mo 0.58509(3) 0.50081(2) 0.23229(2) 0.02422(9) Uani 1 1 d . . . . .
Mo9 Mo 0.34042(3) 0.54864(2) 0.09725(3) 0.02582(9) Uani 1 1 d . . . . .
Cu2 Cu 1.00653(4) 0.53214(3) 0.24559(3) 0.02515(12) Uani 1 1 d . . . . .
Cr2 Cr 0.5000 0.5000 0.0000 0.01754(19) Uani 1 2 d S T P . .
O19 O 0.56815(19) 0.42222(14) 0.09093(18) 0.0236(6) Uani 1 1 d . . . . .
H19 H 0.5447 0.3697 0.0763 0.035 Uiso 0.5 1 d R . . C 1
O20 O 0.50318(18) 0.57565(14) 0.11407(17) 0.0197(6) Uani 1 1 d . . . . .
H20 H 0.5179 0.6289 0.1196 0.037(13) Uiso 1 1 d R . . . .
O21 O 0.85656(19) 0.50394(15) 0.16766(19) 0.0285(6) Uani 1 1 d . . . . .
O23 O 0.5922(2) 0.58595(15) 0.3161(2) 0.0356(7) Uani 1 1 d . . . . .
O24 O 0.6200(2) 0.41575(15) 0.2910(2) 0.0306(7) Uani 1 1 d . . . . .
O27 O 0.64455(18) 0.53475(14) 0.02766(18) 0.0203(6) Uani 1 1 d . . . . .
H27 H 0.6617 0.5881 0.0368 0.023(11) Uiso 1 1 d R . . . .
O31 O 0.7627(2) 0.36445(15) 0.1919(2) 0.0308(7) Uani 1 1 d . . . . .
O32 O 0.2283(2) 0.49106(18) 0.0733(2) 0.0425(8) Uani 1 1 d . . . . .
O33 O 0.7016(2) 0.38881(15) 0.00754(19) 0.0294(7) Uani 1 1 d . . . . .
O34 O 0.3611(2) 0.63060(18) 0.1887(2) 0.0455(8) Uani 1 1 d . . . . .
O35 O 0.7072(2) 0.53181(14) 0.22208(19) 0.0274(6) Uani 1 1 d . . . . .
O36 O 0.43150(19) 0.46537(15) 0.17204(18) 0.0261(6) Uani 1 1 d . . . . .
H36 H 0.4142 0.4143 0.1729 0.039 Uiso 1 1 d R . . . .
N5 N 1.0480(2) 0.40999(19) 0.2194(2) 0.0301(8) Uani 1 1 d . . . . .
N6 N 1.0234(3) 0.62601(19) 0.1769(2) 0.0305(8) Uani 1 1 d . . . . .
N7 N 1.0155(3) 0.56876(19) 0.3810(2) 0.0275(8) Uani 1 1 d . . . . .
N8 N 1.1632(2) 0.56061(18) 0.3216(2) 0.0271(8) Uani 1 1 d . . . . .
C19 C 0.9906(3) 0.3325(2) 0.1861(3) 0.0333(10) Uani 1 1 d . . . . .
H19A H 0.9209 0.3303 0.1717 0.040 Uiso 1 1 calc R . . . .
C20 C 1.0304(3) 0.2569(2) 0.1726(3) 0.0315(10) Uani 1 1 d . . . . .
H20A H 0.9884 0.2044 0.1498 0.038 Uiso 1 1 calc R . . . .
C21 C 1.1322(3) 0.2592(2) 0.1928(3) 0.0368(11) Uani 1 1 d . . . . .
H21 H 1.1602 0.2083 0.1829 0.044 Uiso 1 1 calc R . . . .
C22 C 1.1937(3) 0.3376(2) 0.2281(3) 0.0348(10) Uani 1 1 d . . . . .
H22A H 1.2637 0.3404 0.2433 0.042 Uiso 1 1 calc R . . . .
C23 C 1.1490(3) 0.4112(2) 0.2401(3) 0.0283(9) Uani 1 1 d . . . . .
C24 C 1.2098(3) 0.4991(2) 0.2739(3) 0.0327(10) Uani 1 1 d . . . . .
H24A H 1.2812 0.4953 0.3189 0.039 Uiso 1 1 calc R . . . .
H24B H 1.2096 0.5200 0.2194 0.039 Uiso 1 1 calc R . . . .
C25 C 0.9546(4) 0.6396(3) 0.0910(3) 0.0448(12) Uani 1 1 d . . . . .
H25A H 0.8867 0.6137 0.0643 0.054 Uiso 1 1 calc R . . . .
C26 C 0.9812(4) 0.6904(3) 0.0409(4) 0.0609(16) Uani 1 1 d . . . . .
H26A H 0.9316 0.7001 -0.0181 0.073 Uiso 1 1 calc R . . . .
C27 C 1.0830(4) 0.7272(3) 0.0795(4) 0.0513(14) Uani 1 1 d . . . . .
H27A H 1.1033 0.7598 0.0454 0.062 Uiso 1 1 calc R . . . .
C28 C 1.1539(4) 0.7147(2) 0.1691(3) 0.0378(11) Uani 1 1 d . . . . .
H28A H 1.2225 0.7392 0.1967 0.045 Uiso 1 1 calc R . . . .
C29 C 1.1212(3) 0.6654(2) 0.2166(3) 0.0277(9) Uani 1 1 d . . . . .
C30 C 1.1880(3) 0.6505(2) 0.3162(3) 0.0337(10) Uani 1 1 d . . . . .
H30A H 1.2606 0.6604 0.3316 0.040 Uiso 1 1 calc R . . . .
H30B H 1.1758 0.6906 0.3626 0.040 Uiso 1 1 calc R . . . .
C31 C 0.9394(3) 0.5891(3) 0.4040(3) 0.0374(11) Uani 1 1 d . . . . .
H31 H 0.8715 0.5831 0.3553 0.045 Uiso 1 1 calc R . . . .
C32 C 0.9588(4) 0.6189(3) 0.4984(3) 0.0448(12) Uani 1 1 d . . . . .
H32 H 0.9044 0.6316 0.5126 0.054 Uiso 1 1 calc R . . . .
C33 C 1.1381(4) 0.6086(2) 0.5481(3) 0.0387(11) Uani 1 1 d . . . . .
H33 H 1.2064 0.6145 0.5960 0.046 Uiso 1 1 calc R . . . .
C34 C 1.0588(4) 0.6297(3) 0.5706(3) 0.0452(13) Uani 1 1 d . . . . .
H34 H 1.0731 0.6509 0.6341 0.054 Uiso 1 1 calc R . . . .
C35 C 1.1134(3) 0.5784(2) 0.4522(3) 0.0301(10) Uani 1 1 d . . . . .
C36 C 1.1931(3) 0.5494(2) 0.4210(3) 0.0330(10) Uani 1 1 d . . . . .
H36A H 1.2596 0.5827 0.4642 0.040 Uiso 1 1 calc R . . . .
H36B H 1.2005 0.4889 0.4246 0.040 Uiso 1 1 calc R . . . .
O1W O 0.1076(4) 0.0335(3) 0.0618(4) 0.149(2) Uani 1 1 d . . . . .
H1WA H 0.0483 0.0505 0.0484 0.223 Uiso 1 1 d R . . . .
H1WB H 0.1401 0.0648 0.0426 0.223 Uiso 1 1 d R . . . .
O2W O 0.6326(10) 0.5971(7) 0.5328(8) 0.158(5) Uani 0.5 1 d . . . D 1
H2WA H 0.5770 0.5672 0.5211 0.236 Uiso 0.5 1 d R . . D 1
H2WB H 0.6655 0.5675 0.5079 0.236 Uiso 0.5 1 d R . . D 1
O3W O 0.5535(9) 0.4164(10) 0.5539(11) 0.263(10) Uani 0.5 1 d . . . E 1
H3WA H 0.5442 0.3788 0.5050 0.394 Uiso 0.5 1 d R . . E 1
H3WB H 0.5810 0.3946 0.6042 0.394 Uiso 0.5 1 d R . . E 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 O1 1.748(2) . ?
Mo1 O3 1.693(2) . ?
Mo1 O8 1.893(3) . ?
Mo1 O9 1.926(3) . ?
Mo1 O26 2.291(2) . ?
Mo1 O30 2.250(2) . ?
Mo3 O2 1.718(2) . ?
Mo3 O15 1.980(3) . ?
Mo3 O16 1.716(2) . ?
Mo3 O18 1.961(3) . ?
Mo3 O25 2.174(3) . ?
Mo3 O28 2.216(3) . ?
Mo4 O6 1.937(3) . ?
Mo4 O7 1.695(3) . ?
Mo4 O17 1.712(2) . ?
Mo4 O18 1.999(3) . ?
Mo4 O22 2.251(2) . ?
Mo4 O28 2.232(3) . ?
Mo5 O12 1.706(3) . ?
Mo5 O13 1.933(2) . ?
Mo5 O14 2.244(2) . ?
Mo5 O15 1.997(3) . ?
Mo5 O25 2.215(3) . ?
Mo5 O29 1.709(2) . ?
Mo6 O4 1.690(3) . ?
Mo6 O5 1.698(3) . ?
Mo6 O6 1.985(3) . ?
Mo6 O8 1.939(2) . ?
Mo6 O22 2.313(2) . ?
Mo6 O26 2.280(2) . ?
Mo7 O9 1.907(2) . ?
Mo7 O10 1.693(3) . ?
Mo7 O11 1.694(3) . ?
Mo7 O13 2.016(2) . ?
Mo7 O14 2.279(2) . ?
Mo7 O30 2.286(2) . ?
Cu1 O1 1.914(3) . ?
Cu1 N1 2.029(3) . ?
Cu1 N2 2.083(4) . ?
Cu1 N3 2.070(4) . ?
Cu1 N4 2.020(4) . ?
Cr1 O14 1.967(2) . ?
Cr1 O22 1.971(2) . ?
Cr1 O25 1.967(2) . ?
Cr1 O26 1.993(2) . ?
Cr1 O28 1.954(2) . ?
Cr1 O30 1.983(2) . ?
O14 H14 0.8401 . ?
O15 H15 0.8401 . ?
O22 H22 0.8398 . ?
O25 H25 0.8397 . ?
O25 H25 0.8397 . ?
O26 H26 0.8396 . ?
O28 H28 0.8399 . ?
O30 H30 0.8399 . ?
N1 C1 1.334(5) . ?
N1 C5 1.345(5) . ?
N2 C7 1.352(6) . ?
N2 C11 1.348(5) . ?
N3 C13 1.331(6) . ?
N3 C17 1.347(6) . ?
N4 C6 1.477(6) . ?
N4 C12 1.505(7) . ?
N4 C18 1.467(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 C6 1.502(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C8 1.371(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.336(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(7) . ?
C11 C12 1.489(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.371(7) . ?
C14 H14A 0.9300 . ?
C14 C15 1.351(8) . ?
C15 H15A 0.9300 . ?
C15 C16 1.394(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(7) . ?
C17 C18 1.514(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
Mo2 O19 2.204(2) . ?
Mo2 O21 1.752(2) . ?
Mo2 O27 2.278(2) . ?
Mo2 O31 1.705(2) . ?
Mo2 O33 1.906(3) . ?
Mo2 O35 1.932(3) . ?
Mo8 O19 2.278(3) . ?
Mo8 O20 2.259(2) . ?
Mo8 O23 1.692(3) . ?
Mo8 O24 1.713(2) . ?
Mo8 O35 1.905(3) . ?
Mo8 O36 2.010(2) . ?
Mo9 O20 2.273(2) . ?
Mo9 O27 2.289(2) 2_665 ?
Mo9 O32 1.694(3) . ?
Mo9 O33 1.936(3) 2_665 ?
Mo9 O34 1.684(3) . ?
Mo9 O36 2.016(3) . ?
Cu2 O21 1.954(3) . ?
Cu2 N5 2.065(3) . ?
Cu2 N6 2.041(3) . ?
Cu2 N7 2.070(3) . ?
Cu2 N8 2.033(3) . ?
Cr2 O19 1.978(2) . ?
Cr2 O19 1.978(2) 2_665 ?
Cr2 O20 1.976(2) . ?
Cr2 O20 1.976(2) 2_665 ?
Cr2 O27 1.981(2) 2_665 ?
Cr2 O27 1.981(2) . ?
O19 H19 0.8400 . ?
O20 H20 0.8400 . ?
O27 Mo9 2.289(2) 2_665 ?
O27 H27 0.8401 . ?
O33 Mo9 1.936(3) 2_665 ?
O36 H36 0.8400 . ?
N5 C19 1.344(4) . ?
N5 C23 1.350(5) . ?
N6 C25 1.335(5) . ?
N6 C29 1.350(5) . ?
N7 C31 1.339(5) . ?
N7 C35 1.346(5) . ?
N8 C24 1.490(5) . ?
N8 C30 1.476(4) . ?
N8 C36 1.475(5) . ?
C19 H19A 0.9300 . ?
C19 C20 1.364(5) . ?
C20 H20A 0.9300 . ?
C20 C21 1.362(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C22 H22A 0.9300 . ?
C22 C23 1.371(5) . ?
C23 C24 1.501(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9300 . ?
C25 C26 1.370(6) . ?
C26 H26A 0.9300 . ?
C26 C27 1.386(6) . ?
C27 H27A 0.9300 . ?
C27 C28 1.380(6) . ?
C28 H28A 0.9300 . ?
C28 C29 1.372(5) . ?
C29 C30 1.498(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9300 . ?
C32 C34 1.372(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(6) . ?
C33 C35 1.388(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.500(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O8 100.52(12) . . ?
O1 Mo1 O9 95.93(12) . . ?
O1 Mo1 O26 95.30(11) . . ?
O1 Mo1 O30 162.20(11) . . ?
O3 Mo1 O1 104.70(13) . . ?
O3 Mo1 O8 98.38(12) . . ?
O3 Mo1 O9 100.10(12) . . ?
O3 Mo1 O26 159.26(11) . . ?
O3 Mo1 O30 90.94(11) . . ?
O8 Mo1 O9 151.20(11) . . ?
O8 Mo1 O26 72.16(9) . . ?
O8 Mo1 O30 85.23(10) . . ?
O9 Mo1 O26 82.97(10) . . ?
O9 Mo1 O30 72.61(9) . . ?
O30 Mo1 O26 70.24(8) . . ?
O2 Mo3 O15 101.38(12) . . ?
O2 Mo3 O18 94.65(12) . . ?
O2 Mo3 O25 91.41(11) . . ?
O2 Mo3 O28 161.09(11) . . ?
O15 Mo3 O25 73.51(10) . . ?
O15 Mo3 O28 85.77(10) . . ?
O16 Mo3 O2 104.85(13) . . ?
O16 Mo3 O15 93.76(11) . . ?
O16 Mo3 O18 99.56(12) . . ?
O16 Mo3 O25 161.21(10) . . ?
O16 Mo3 O28 91.98(11) . . ?
O18 Mo3 O15 155.80(11) . . ?
O18 Mo3 O25 88.21(10) . . ?
O18 Mo3 O28 73.74(10) . . ?
O25 Mo3 O28 73.68(9) . . ?
O6 Mo4 O18 152.68(11) . . ?
O6 Mo4 O22 73.35(9) . . ?
O6 Mo4 O28 85.99(10) . . ?
O7 Mo4 O6 101.98(13) . . ?
O7 Mo4 O17 104.91(13) . . ?
O7 Mo4 O18 93.36(12) . . ?
O7 Mo4 O22 92.53(12) . . ?
O7 Mo4 O28 159.48(12) . . ?
O17 Mo4 O6 98.07(12) . . ?
O17 Mo4 O18 99.65(12) . . ?
O17 Mo4 O22 161.96(11) . . ?
O17 Mo4 O28 92.45(11) . . ?
O18 Mo4 O22 83.61(10) . . ?
O18 Mo4 O28 72.65(10) . . ?
O28 Mo4 O22 71.45(9) . . ?
O12 Mo5 O13 101.63(12) . . ?
O12 Mo5 O14 90.16(11) . . ?
O12 Mo5 O15 93.54(12) . . ?
O12 Mo5 O25 157.42(11) . . ?
O12 Mo5 O29 105.63(13) . . ?
O13 Mo5 O14 73.57(9) . . ?
O13 Mo5 O15 153.38(11) . . ?
O13 Mo5 O25 86.05(10) . . ?
O15 Mo5 O14 84.75(10) . . ?
O15 Mo5 O25 72.29(10) . . ?
O25 Mo5 O14 71.49(9) . . ?
O29 Mo5 O13 98.79(11) . . ?
O29 Mo5 O14 163.70(11) . . ?
O29 Mo5 O15 97.98(12) . . ?
O29 Mo5 O25 93.94(11) . . ?
O4 Mo6 O5 105.89(16) . . ?
O4 Mo6 O6 97.85(13) . . ?
O4 Mo6 O8 101.67(13) . . ?
O4 Mo6 O22 160.58(12) . . ?
O4 Mo6 O26 94.12(13) . . ?
O5 Mo6 O6 100.67(13) . . ?
O5 Mo6 O8 97.39(13) . . ?
O5 Mo6 O22 92.11(12) . . ?
O5 Mo6 O26 158.94(12) . . ?
O6 Mo6 O22 71.14(9) . . ?
O6 Mo6 O26 82.64(10) . . ?
O8 Mo6 O6 148.57(11) . . ?
O8 Mo6 O22 82.75(9) . . ?
O8 Mo6 O26 71.66(9) . . ?
O26 Mo6 O22 69.09(8) . . ?
O9 Mo7 O13 150.06(11) . . ?
O9 Mo7 O14 84.83(10) . . ?
O9 Mo7 O30 72.10(9) . . ?
O10 Mo7 O9 102.41(13) . . ?
O10 Mo7 O11 105.88(15) . . ?
O10 Mo7 O13 95.00(12) . . ?
O10 Mo7 O14 159.84(12) . . ?
O10 Mo7 O30 94.60(12) . . ?
O11 Mo7 O9 98.94(12) . . ?
O11 Mo7 O13 99.46(12) . . ?
O11 Mo7 O14 91.29(12) . . ?
O11 Mo7 O30 159.11(12) . . ?
O13 Mo7 O14 71.36(9) . . ?
O13 Mo7 O30 82.48(9) . . ?
O14 Mo7 O30 69.47(8) . . ?
O1 Cu1 N1 94.89(13) . . ?
O1 Cu1 N2 98.87(14) . . ?
O1 Cu1 N3 98.82(13) . . ?
O1 Cu1 N4 178.31(12) . . ?
N1 Cu1 N2 123.37(15) . . ?
N1 Cu1 N3 117.45(15) . . ?
N3 Cu1 N2 114.15(15) . . ?
N4 Cu1 N1 83.42(14) . . ?
N4 Cu1 N2 82.02(17) . . ?
N4 Cu1 N3 82.08(16) . . ?
O14 Cr1 O22 176.81(10) . . ?
O14 Cr1 O26 95.58(10) . . ?
O14 Cr1 O30 82.37(10) . . ?
O22 Cr1 O26 82.14(10) . . ?
O22 Cr1 O30 95.07(10) . . ?
O25 Cr1 O14 82.95(10) . . ?
O25 Cr1 O22 99.27(10) . . ?
O25 Cr1 O26 178.00(11) . . ?
O25 Cr1 O30 96.27(10) . . ?
O28 Cr1 O14 98.87(10) . . ?
O28 Cr1 O22 83.66(10) . . ?
O28 Cr1 O25 84.36(11) . . ?
O28 Cr1 O26 97.23(10) . . ?
O28 Cr1 O30 178.67(10) . . ?
O30 Cr1 O26 82.17(10) . . ?
Mo1 O1 Cu1 147.44(16) . . ?
Mo4 O6 Mo6 116.79(11) . . ?
Mo1 O8 Mo6 118.77(12) . . ?
Mo7 O9 Mo1 117.31(11) . . ?
Mo5 O13 Mo7 115.44(11) . . ?
Mo5 O14 Mo7 95.18(9) . . ?
Mo5 O14 H14 115.2 . . ?
Mo7 O14 H14 117.0 . . ?
Cr1 O14 Mo5 102.25(10) . . ?
Cr1 O14 Mo7 104.46(10) . . ?
Cr1 O14 H14 119.2 . . ?
Mo3 O15 Mo5 112.60(11) . . ?
Mo3 O15 H15 125.8 . . ?
Mo5 O15 H15 115.4 . . ?
Mo3 O18 Mo4 113.74(11) . . ?
Mo4 O22 Mo6 94.06(8) . . ?
Mo4 O22 H22 105.9 . . ?
Mo6 O22 H22 129.8 . . ?
Cr1 O22 Mo4 101.82(10) . . ?
Cr1 O22 Mo6 104.14(10) . . ?
Cr1 O22 H22 115.6 . . ?
Mo3 O25 Mo5 97.85(10) . . ?
Mo3 O25 H25 115.5 . . ?
Mo5 O25 H25 112.6 . . ?
Cr1 O25 Mo3 101.48(11) . . ?
Cr1 O25 Mo5 103.31(11) . . ?
Cr1 O25 H25 122.6 . . ?
H25 O25 Mo3 115.5 . . ?
H25 O25 Mo5 112.6 . . ?
H25 O25 Cr1 122.6 . . ?
H25 O25 H25 0.0 . . ?
Mo1 O26 H26 108.7 . . ?
Mo6 O26 Mo1 92.34(8) . . ?
Mo6 O26 H26 124.9 . . ?
Cr1 O26 Mo1 102.90(10) . . ?
Cr1 O26 Mo6 104.63(10) . . ?
Cr1 O26 H26 118.4 . . ?
Mo3 O28 Mo4 96.42(10) . . ?
Mo3 O28 H28 132.2 . . ?
Mo4 O28 H28 103.9 . . ?
Cr1 O28 Mo3 100.44(11) . . ?
Cr1 O28 Mo4 103.06(11) . . ?
Cr1 O28 H28 115.9 . . ?
Mo1 O30 Mo7 92.39(8) . . ?
Mo1 O30 H30 131.1 . . ?
Mo7 O30 H30 109.1 . . ?
Cr1 O30 Mo1 104.69(10) . . ?
Cr1 O30 Mo7 103.67(10) . . ?
Cr1 O30 H30 111.5 . . ?
C1 N1 Cu1 127.7(3) . . ?
C1 N1 C5 118.8(4) . . ?
C5 N1 Cu1 113.0(3) . . ?
C7 N2 Cu1 130.1(3) . . ?
C11 N2 Cu1 112.5(3) . . ?
C11 N2 C7 116.8(4) . . ?
C13 N3 Cu1 128.2(3) . . ?
C13 N3 C17 118.0(4) . . ?
C17 N3 Cu1 113.4(3) . . ?
C6 N4 Cu1 107.4(3) . . ?
C6 N4 C12 111.4(4) . . ?
C12 N4 Cu1 106.0(3) . . ?
C18 N4 Cu1 108.6(3) . . ?
C18 N4 C6 111.4(4) . . ?
C18 N4 C12 111.8(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 114.8(4) . . ?
C4 C5 C6 123.9(4) . . ?
N4 C6 C5 110.8(4) . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7 118.1 . . ?
N2 C7 C8 123.7(5) . . ?
C8 C7 H7 118.1 . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.6(6) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
N2 C11 C10 121.5(5) . . ?
N2 C11 C12 114.4(5) . . ?
C10 C11 C12 124.1(5) . . ?
N4 C12 H12A 109.6 . . ?
N4 C12 H12B 109.6 . . ?
C11 C12 N4 110.3(4) . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 H13 119.0 . . ?
N3 C13 C14 121.9(5) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 H15A 120.7 . . ?
C14 C15 C16 118.6(5) . . ?
C16 C15 H15A 120.7 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 H16 120.7 . . ?
N3 C17 C16 122.8(5) . . ?
N3 C17 C18 114.2(4) . . ?
C16 C17 C18 123.0(5) . . ?
N4 C18 C17 111.1(4) . . ?
N4 C18 H18A 109.4 . . ?
N4 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O19 Mo2 O27 71.32(9) . . ?
O21 Mo2 O19 162.25(10) . . ?
O21 Mo2 O27 94.87(10) . . ?
O21 Mo2 O33 100.92(12) . . ?
O21 Mo2 O35 93.54(11) . . ?
O31 Mo2 O19 91.21(11) . . ?
O31 Mo2 O21 103.86(12) . . ?
O31 Mo2 O27 160.53(10) . . ?
O31 Mo2 O33 98.64(12) . . ?
O31 Mo2 O35 100.87(12) . . ?
O33 Mo2 O19 85.75(10) . . ?
O33 Mo2 O27 72.24(9) . . ?
O33 Mo2 O35 152.12(11) . . ?
O35 Mo2 O19 74.16(10) . . ?
O35 Mo2 O27 82.96(10) . . ?
O20 Mo8 O19 71.38(8) . . ?
O23 Mo8 O19 160.76(11) . . ?
O23 Mo8 O20 90.59(11) . . ?
O23 Mo8 O24 105.69(13) . . ?
O23 Mo8 O35 99.85(12) . . ?
O23 Mo8 O36 97.98(12) . . ?
O24 Mo8 O19 93.33(11) . . ?
O24 Mo8 O20 160.38(11) . . ?
O24 Mo8 O35 101.61(12) . . ?
O24 Mo8 O36 95.37(11) . . ?
O35 Mo8 O19 72.88(10) . . ?
O35 Mo8 O20 85.91(10) . . ?
O35 Mo8 O36 150.96(11) . . ?
O36 Mo8 O19 82.84(10) . . ?
O36 Mo8 O20 71.13(9) . . ?
O20 Mo9 O27 70.24(8) . 2_665 ?
O32 Mo9 O20 158.77(12) . . ?
O32 Mo9 O27 93.47(11) . 2_665 ?
O32 Mo9 O33 103.00(13) . 2_665 ?
O32 Mo9 O36 94.26(12) . . ?
O33 Mo9 O20 85.09(10) 2_665 . ?
O33 Mo9 O27 71.48(9) 2_665 2_665 ?
O33 Mo9 O36 149.28(11) 2_665 . ?
O34 Mo9 O20 92.36(12) . . ?
O34 Mo9 O27 160.87(12) . 2_665 ?
O34 Mo9 O32 105.26(15) . . ?
O34 Mo9 O33 99.96(13) . 2_665 ?
O34 Mo9 O36 99.71(13) . . ?
O36 Mo9 O20 70.74(9) . . ?
O36 Mo9 O27 82.40(9) . 2_665 ?
O21 Cu2 N5 97.56(11) . . ?
O21 Cu2 N6 96.64(12) . . ?
O21 Cu2 N7 100.31(12) . . ?
O21 Cu2 N8 177.65(13) . . ?
N5 Cu2 N7 114.43(13) . . ?
N6 Cu2 N5 120.89(14) . . ?
N6 Cu2 N7 118.77(12) . . ?
N8 Cu2 N5 81.57(12) . . ?
N8 Cu2 N6 81.99(13) . . ?
N8 Cu2 N7 82.04(13) . . ?
O19 Cr2 O19 180.0 . 2_665 ?
O19 Cr2 O27 97.39(10) 2_665 . ?
O19 Cr2 O27 82.61(10) . . ?
O19 Cr2 O27 97.38(10) . 2_665 ?
O19 Cr2 O27 82.61(10) 2_665 2_665 ?
O20 Cr2 O19 95.95(10) 2_665 . ?
O20 Cr2 O19 95.94(10) . 2_665 ?
O20 Cr2 O19 84.05(10) . . ?
O20 Cr2 O19 84.06(10) 2_665 2_665 ?
O20 Cr2 O20 180.0 2_665 . ?
O20 Cr2 O27 96.91(10) 2_665 2_665 ?
O20 Cr2 O27 83.09(10) 2_665 . ?
O20 Cr2 O27 96.91(10) . . ?
O20 Cr2 O27 83.09(10) . 2_665 ?
O27 Cr2 O27 180.0 2_665 . ?
Mo2 O19 Mo8 92.51(9) . . ?
Mo2 O19 H19 116.1 . . ?
Mo8 O19 H19 118.0 . . ?
Cr2 O19 Mo2 104.39(10) . . ?
Cr2 O19 Mo8 101.88(10) . . ?
Cr2 O19 H19 119.7 . . ?
Mo8 O20 Mo9 97.49(9) . . ?
Mo8 O20 H20 123.7 . . ?
Mo9 O20 H20 110.5 . . ?
Cr2 O20 Mo8 102.62(10) . . ?
Cr2 O20 Mo9 103.68(10) . . ?
Cr2 O20 H20 115.9 . . ?
Mo2 O21 Cu2 155.27(16) . . ?
Mo2 O27 Mo9 93.26(8) . 2_665 ?
Mo2 O27 H27 123.2 . . ?
Mo9 O27 H27 115.4 2_665 . ?
Cr2 O27 Mo2 101.68(10) . . ?
Cr2 O27 Mo9 102.97(10) . 2_665 ?
Cr2 O27 H27 116.3 . . ?
Mo2 O33 Mo9 119.53(12) . 2_665 ?
Mo8 O35 Mo2 115.14(11) . . ?
Mo8 O36 Mo9 115.59(11) . . ?
Mo8 O36 H36 115.5 . . ?
Mo9 O36 H36 127.9 . . ?
C19 N5 Cu2 130.1(3) . . ?
C19 N5 C23 117.3(3) . . ?
C23 N5 Cu2 112.6(2) . . ?
C25 N6 Cu2 126.4(3) . . ?
C25 N6 C29 118.9(3) . . ?
C29 N6 Cu2 113.5(3) . . ?
C31 N7 Cu2 128.5(3) . . ?
C31 N7 C35 118.4(4) . . ?
C35 N7 Cu2 112.8(3) . . ?
C24 N8 Cu2 107.1(2) . . ?
C30 N8 Cu2 107.1(2) . . ?
C30 N8 C24 110.6(3) . . ?
C36 N8 Cu2 107.3(2) . . ?
C36 N8 C24 111.6(3) . . ?
C36 N8 C30 112.8(3) . . ?
N5 C19 H19A 118.6 . . ?
N5 C19 C20 122.8(4) . . ?
C20 C19 H19A 118.6 . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20A 120.4 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 H22A 120.8 . . ?
N5 C23 C22 122.7(3) . . ?
N5 C23 C24 115.8(3) . . ?
C22 C23 C24 121.4(4) . . ?
N8 C24 C23 110.0(3) . . ?
N8 C24 H24A 109.7 . . ?
N8 C24 H24B 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N6 C25 H25A 119.0 . . ?
N6 C25 C26 121.9(4) . . ?
C26 C25 H25A 119.0 . . ?
C25 C26 H26A 120.4 . . ?
C25 C26 C27 119.1(5) . . ?
C27 C26 H26A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27A 120.4 . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 C27 118.7(4) . . ?
C29 C28 H28A 120.7 . . ?
N6 C29 C28 122.1(4) . . ?
N6 C29 C30 113.5(3) . . ?
C28 C29 C30 124.4(4) . . ?
N8 C30 C29 109.4(3) . . ?
N8 C30 H30A 109.8 . . ?
N8 C30 H30B 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
N7 C31 H31 119.1 . . ?
N7 C31 C32 121.9(4) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.2 . . ?
C34 C32 C31 119.5(4) . . ?
C34 C32 H32 120.2 . . ?
C34 C33 H33 120.8 . . ?
C34 C33 C35 118.4(4) . . ?
C35 C33 H33 120.8 . . ?
C32 C34 C33 119.3(4) . . ?
C32 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
N7 C35 C33 122.5(4) . . ?
N7 C35 C36 115.0(4) . . ?
C33 C35 C36 122.4(4) . . ?
N8 C36 C35 111.1(3) . . ?
N8 C36 H36A 109.4 . . ?
N8 C36 H36B 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
H1WA O1W H1WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 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 C2 -169.2(4) . . . . ?
Cu1 N1 C5 C4 169.5(4) . . . . ?
Cu1 N1 C5 C6 -12.8(6) . . . . ?
Cu1 N2 C7 C8 -168.9(4) . . . . ?
Cu1 N2 C11 C10 171.3(4) . . . . ?
Cu1 N2 C11 C12 -10.3(5) . . . . ?
Cu1 N3 C13 C14 -172.1(4) . . . . ?
Cu1 N3 C17 C16 172.4(4) . . . . ?
Cu1 N3 C17 C18 -10.1(5) . . . . ?
Cu1 N4 C6 C5 -34.3(5) . . . . ?
Cu1 N4 C12 C11 -41.4(4) . . . . ?
Cu1 N4 C18 C17 -35.4(5) . . . . ?
O1 Mo1 O8 Mo6 72.06(16) . . . . ?
O3 Mo1 O1 Cu1 7.3(3) . . . . ?
O3 Mo1 O8 Mo6 178.82(15) . . . . ?
O8 Mo1 O1 Cu1 109.0(3) . . . . ?
O9 Mo1 O1 Cu1 -94.7(3) . . . . ?
O9 Mo1 O8 Mo6 -51.7(3) . . . . ?
O26 Mo1 O1 Cu1 -178.2(3) . . . . ?
O26 Mo1 O8 Mo6 -20.17(12) . . . . ?
O30 Mo1 O1 Cu1 -143.5(3) . . . . ?
O30 Mo1 O8 Mo6 -90.93(14) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
N1 C5 C6 N4 32.1(7) . . . . ?
N2 C7 C8 C9 -0.2(9) . . . . ?
N2 C11 C12 N4 34.9(6) . . . . ?
N3 C13 C14 C15 0.7(9) . . . . ?
N3 C17 C18 N4 30.6(6) . . . . ?
C1 N1 C5 C4 -3.4(8) . . . . ?
C1 N1 C5 C6 174.4(5) . . . . ?
C1 C2 C3 C4 -3.7(9) . . . . ?
C2 C3 C4 C5 2.9(9) . . . . ?
C3 C4 C5 N1 0.7(9) . . . . ?
C3 C4 C5 C6 -176.9(6) . . . . ?
C4 C5 C6 N4 -150.2(5) . . . . ?
C5 N1 C1 C2 2.5(8) . . . . ?
C6 N4 C12 C11 -157.9(4) . . . . ?
C6 N4 C18 C17 82.7(5) . . . . ?
C7 N2 C11 C10 -0.3(7) . . . . ?
C7 N2 C11 C12 178.1(4) . . . . ?
C7 C8 C9 C10 -1.1(9) . . . . ?
C8 C9 C10 C11 1.7(10) . . . . ?
C9 C10 C11 N2 -1.0(9) . . . . ?
C9 C10 C11 C12 -179.2(5) . . . . ?
C10 C11 C12 N4 -146.7(5) . . . . ?
C11 N2 C7 C8 0.9(8) . . . . ?
C12 N4 C6 C5 81.3(5) . . . . ?
C12 N4 C18 C17 -152.0(4) . . . . ?
C13 N3 C17 C16 -0.6(7) . . . . ?
C13 N3 C17 C18 176.9(4) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C15 C16 C17 N3 1.2(8) . . . . ?
C15 C16 C17 C18 -176.1(5) . . . . ?
C16 C17 C18 N4 -151.9(5) . . . . ?
C17 N3 C13 C14 -0.4(8) . . . . ?
C18 N4 C6 C5 -153.2(5) . . . . ?
C18 N4 C12 C11 76.7(5) . . . . ?
Cu2 N5 C19 C20 179.9(3) . . . . ?
Cu2 N5 C23 C22 -179.8(3) . . . . ?
Cu2 N5 C23 C24 -2.2(5) . . . . ?
Cu2 N6 C25 C26 -164.8(4) . . . . ?
Cu2 N6 C29 C28 164.3(3) . . . . ?
Cu2 N6 C29 C30 -16.4(4) . . . . ?
Cu2 N7 C31 C32 -175.0(3) . . . . ?
Cu2 N7 C35 C33 175.3(3) . . . . ?
Cu2 N7 C35 C36 -8.0(4) . . . . ?
Cu2 N8 C24 C23 -38.3(4) . . . . ?
Cu2 N8 C30 C29 -40.1(4) . . . . ?
Cu2 N8 C36 C35 -37.0(3) . . . . ?
O19 Mo2 O21 Cu2 132.4(3) . . . . ?
O27 Mo2 O21 Cu2 170.4(4) . . . . ?
O31 Mo2 O21 Cu2 -14.9(4) . . . . ?
O33 Mo2 O21 Cu2 -116.8(4) . . . . ?
O35 Mo2 O21 Cu2 87.2(4) . . . . ?
N5 C19 C20 C21 -0.4(7) . . . . ?
N5 C23 C24 N8 27.4(5) . . . . ?
N6 C25 C26 C27 1.6(8) . . . . ?
N6 C29 C30 N8 38.1(5) . . . . ?
N7 C31 C32 C34 1.2(7) . . . . ?
N7 C35 C36 N8 30.5(4) . . . . ?
C19 N5 C23 C22 0.3(6) . . . . ?
C19 N5 C23 C24 178.0(4) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C20 C21 C22 C23 -1.0(7) . . . . ?
C21 C22 C23 N5 0.3(7) . . . . ?
C21 C22 C23 C24 -177.2(4) . . . . ?
C22 C23 C24 N8 -154.9(4) . . . . ?
C23 N5 C19 C20 -0.3(6) . . . . ?
C24 N8 C30 C29 76.2(4) . . . . ?
C24 N8 C36 C35 -154.0(3) . . . . ?
C25 N6 C29 C28 -3.9(6) . . . . ?
C25 N6 C29 C30 175.4(4) . . . . ?
C25 C26 C27 C28 -2.7(8) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
C27 C28 C29 N6 2.7(6) . . . . ?
C27 C28 C29 C30 -176.5(4) . . . . ?
C28 C29 C30 N8 -142.5(4) . . . . ?
C29 N6 C25 C26 1.7(7) . . . . ?
C30 N8 C24 C23 -154.7(3) . . . . ?
C30 N8 C36 C35 80.7(4) . . . . ?
C31 N7 C35 C33 -0.1(6) . . . . ?
C31 N7 C35 C36 176.7(3) . . . . ?
C31 C32 C34 C33 -1.5(7) . . . . ?
C33 C35 C36 N8 -152.7(3) . . . . ?
C34 C33 C35 N7 -0.2(6) . . . . ?
C34 C33 C35 C36 -176.7(4) . . . . ?
C35 N7 C31 C32 -0.4(6) . . . . ?
C35 C33 C34 C32 1.0(6) . . . . ?
C36 N8 C24 C23 78.9(4) . . . . ?
C36 N8 C30 C29 -157.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_6
_database_code_depnum_ccdc_archive 'CCDC 1486195'
_audit_update_record             
;
2016-10-12 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C36 H36 Cu2 Mo8 N8 O26'

_chemical_formula_weight         1891.33




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'
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'



_space_group_crystal_system      orthorhombic

_space_group_IT_number           61

_space_group_name_H-M_alt        'P b c a'

_space_group_name_Hall           '-P 2ac 2ab'



_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.

;



loop_

_space_group_symop_operation_xyz








'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'



_cell_length_a                   16.8760(3)

_cell_length_b                   15.9080(3)

_cell_length_c                   18.9788(3)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                90

_cell_volume                     5095.10(15)

_cell_formula_units_Z            4

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    5733

_cell_measurement_theta_min      2.9100

_cell_measurement_theta_max      28.9270



_exptl_crystal_description       block

_exptl_crystal_colour            blue

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    2.466

_exptl_crystal_F_000             3640

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.21

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.15

_exptl_absorpt_coefficient_mu    2.810

_shelx_estimated_absorpt_T_min   ?

_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.93189

_exptl_absorpt_correction_T_max  1.00000

_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_source                   ?

_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            15971

_diffrn_reflns_av_unetI/netI     0.0357

_diffrn_reflns_av_R_equivalents  0.0276

_diffrn_reflns_limit_h_min       -22

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -20

_diffrn_reflns_limit_k_max       21

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_limit_l_max       13

_diffrn_reflns_theta_min         2.732

_diffrn_reflns_theta_max         29.196

_diffrn_reflns_theta_full        25.242

_diffrn_measured_fraction_theta_max 0.859

_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_Laue_measured_fraction_max 0.859

_diffrn_reflns_Laue_measured_fraction_full 0.999

_diffrn_reflns_point_group_measured_fraction_max 0.859

_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             5920

_reflns_number_gt                4861

_reflns_threshold_expression     'I > 2σ(I)'

_reflns_Friedel_coverage         0.000

_reflns_Friedel_fraction_max     .

_reflns_Friedel_fraction_full    .



_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.

;



_computing_data_collection       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_cell_refinement       
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_data_reduction        
;

CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

;

_computing_structure_solution    SHELXL-2014/

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

_computing_molecular_graphics    SHELXL-2014

_computing_publication_material  SHELXL-2014

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+3.7988P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   ?

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         5920

_refine_ls_number_parameters     361

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0386

_refine_ls_R_factor_gt           0.0260

_refine_ls_wR_factor_ref         0.0582

_refine_ls_wR_factor_gt          0.0521

_refine_ls_goodness_of_fit_ref   1.051

_refine_ls_restrained_S_all      1.051

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000



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 0.17951(2) 0.62807(2) 0.48371(2) 0.02088(7) Uani 1 1 d . . . . .
Mo2 Mo -0.03493(2) 0.46838(2) 0.41507(2) 0.01725(7) Uani 1 1 d . . . . .
Mo3 Mo 0.14535(2) 0.42657(2) 0.45108(2) 0.02099(7) Uani 1 1 d . . . . .
Mo4 Mo -0.00593(2) 0.66618(2) 0.43973(2) 0.02110(7) Uani 1 1 d . . . . .
Cu1 Cu 0.24855(2) 0.70133(3) 0.31278(2) 0.02180(10) Uani 1 1 d . . . . .
O7 O 0.03667(13) 0.37934(14) 0.44524(11) 0.0207(5) Uani 1 1 d . . . . .
O10 O -0.08702(13) 0.57556(14) 0.43261(11) 0.0209(5) Uani 1 1 d . . . . .
O3 O 0.09008(13) 0.70179(14) 0.48500(11) 0.0240(5) Uani 1 1 d . . . . .
O13 O 0.05980(12) 0.53872(13) 0.46051(11) 0.0182(5) Uani 1 1 d . . . . .
O9 O -0.01029(14) 0.47787(15) 0.32917(12) 0.0278(6) Uani 1 1 d . . . . .
O4 O 0.21127(13) 0.51435(14) 0.48956(11) 0.0235(5) Uani 1 1 d . . . . .
O1 O 0.20639(14) 0.64680(15) 0.39550(11) 0.0276(5) Uani 1 1 d . . . . .
O6 O 0.19820(15) 0.34147(16) 0.47705(13) 0.0342(6) Uani 1 1 d . . . . .
O5 O 0.16379(15) 0.43556(16) 0.36337(12) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.24944(15) 0.67833(17) 0.53110(13) 0.0351(6) Uani 1 1 d . . . . .
O8 O -0.12208(13) 0.40746(15) 0.41481(11) 0.0245(5) Uani 1 1 d . . . . .
O12 O 0.02122(15) 0.66920(15) 0.35326(12) 0.0318(6) Uani 1 1 d . . . . .
N3 N 0.18922(16) 0.81641(17) 0.31779(14) 0.0236(6) Uani 1 1 d . . . . .
N1 N 0.19841(16) 0.62096(18) 0.24083(14) 0.0232(6) Uani 1 1 d . . . . .
O11 O -0.06458(15) 0.75183(15) 0.44934(13) 0.0337(6) Uani 1 1 d . . . . .
N4 N 0.29347(16) 0.75301(17) 0.22307(14) 0.0229(6) Uani 1 1 d . . . . .
N2 N 0.36477(17) 0.70521(18) 0.34340(15) 0.0270(7) Uani 1 1 d . . . . .
C17 C 0.19712(19) 0.8616(2) 0.25843(17) 0.0225(7) Uani 1 1 d . . . . .
C7 C 0.3966(2) 0.6685(2) 0.40057(19) 0.0322(8) Uani 1 1 d . . . . .
H7 H 0.3634 0.6423 0.4329 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2329(2) 0.6243(2) 0.17683(17) 0.0247(8) Uani 1 1 d . . . . .
C6 C 0.3025(2) 0.6834(2) 0.17120(18) 0.0278(8) Uani 1 1 d . . . . .
H6A H 0.3513 0.6531 0.1804 0.033 Uiso 1 1 calc R U . . .
H6B H 0.3053 0.7063 0.1239 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2355(2) 0.8167(2) 0.19770(17) 0.0276(8) Uani 1 1 d . . . . .
H18A H 0.1950 0.7891 0.1697 0.033 Uiso 1 1 calc R U . . .
H18B H 0.2624 0.8572 0.1679 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4127(2) 0.7449(2) 0.29762(18) 0.0267(8) Uani 1 1 d . . . . .
C12 C 0.3712(2) 0.7922(2) 0.24006(19) 0.0294(8) Uani 1 1 d . . . . .
H12A H 0.3629 0.8499 0.2548 0.035 Uiso 1 1 calc R U . . .
H12B H 0.4041 0.7927 0.1982 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2075(2) 0.5744(2) 0.12149(19) 0.0343(9) Uani 1 1 d . . . . .
H4 H 0.2318 0.5779 0.0776 0.041 Uiso 1 1 calc R U . . .
C1 C 0.1371(2) 0.5684(2) 0.25076(18) 0.0283(8) Uani 1 1 d . . . . .
H1 H 0.1126 0.5666 0.2946 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1675(2) 0.9423(2) 0.25216(19) 0.0294(8) Uani 1 1 d . . . . .
H16 H 0.1743 0.9728 0.2108 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1512(2) 0.8508(2) 0.37260(19) 0.0323(9) Uani 1 1 d . . . . .
H13 H 0.1459 0.8199 0.4140 0.039 Uiso 1 1 calc R U . . .
C2 C 0.1096(2) 0.5168(2) 0.1975(2) 0.0336(9) Uani 1 1 d . . . . .
H2 H 0.0671 0.4808 0.2055 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1456(2) 0.5193(3) 0.1326(2) 0.0400(10) Uani 1 1 d . . . . .
H3 H 0.1284 0.4842 0.0965 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4940(2) 0.7470(3) 0.3064(2) 0.0380(10) Uani 1 1 d . . . . .
H10 H 0.5262 0.7737 0.2735 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1276(3) 0.9767(2) 0.3085(2) 0.0437(11) Uani 1 1 d . . . . .
H15 H 0.1062 1.0304 0.3053 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4776(2) 0.6685(3) 0.4125(2) 0.0381(10) Uani 1 1 d . . . . .
H8 H 0.4986 0.6420 0.4520 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1197(3) 0.9307(3) 0.3693(2) 0.0449(11) Uani 1 1 d . . . . .
H14 H 0.0934 0.9533 0.4080 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5265(2) 0.7084(3) 0.3649(2) 0.0418(10) Uani 1 1 d . . . . .
H9 H 0.5810 0.7095 0.3722 0.050 Uiso 1 1 calc R 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



























































Mo1 O2 1.686(2) . ?
Mo1 O1 1.760(2) . ?
Mo1 O4 1.890(2) . ?
Mo1 O3 1.911(2) . ?
Mo1 O8 2.229(2) 5_566 ?
Mo1 O13 2.509(2) . ?
Mo2 O9 1.689(2) . ?
Mo2 O8 1.761(2) . ?
Mo2 O10 1.947(2) . ?
Mo2 O7 1.948(2) . ?
Mo2 O13 2.134(2) . ?
Mo2 O13 2.401(2) 5_566 ?
Mo2 Mo3 3.1885(4) . ?
Mo2 Mo4 3.2187(4) . ?
Mo3 O6 1.694(2) . ?
Mo3 O5 1.699(2) . ?
Mo3 O4 1.929(2) . ?
Mo3 O7 1.985(2) . ?
Mo3 O13 2.302(2) . ?
Mo3 O10 2.417(2) 5_566 ?
Mo4 O11 1.694(2) . ?
Mo4 O12 1.705(2) . ?
Mo4 O3 1.920(2) . ?
Mo4 O10 1.992(2) . ?
Mo4 O13 2.345(2) . ?
Mo4 O7 2.358(2) 5_566 ?
Cu1 O1 1.930(2) . ?
Cu1 N4 2.037(3) . ?
Cu1 N2 2.047(3) . ?
Cu1 N1 2.053(3) . ?
Cu1 N3 2.089(3) . ?
O7 Mo4 2.358(2) 5_566 ?
O10 Mo3 2.417(2) 5_566 ?
O13 Mo2 2.401(2) 5_566 ?
O8 Mo1 2.229(2) 5_566 ?
N3 C13 1.339(4) . ?
N3 C17 1.343(4) . ?
N1 C1 1.344(4) . ?
N1 C5 1.348(4) . ?
N4 C12 1.487(4) . ?
N4 C18 1.489(4) . ?
N4 C6 1.489(4) . ?
N2 C11 1.345(4) . ?
N2 C7 1.345(4) . ?
C17 C16 1.384(5) . ?
C17 C18 1.502(5) . ?
C7 C8 1.385(5) . ?
C5 C4 1.385(5) . ?
C5 C6 1.508(5) . ?
C11 C10 1.383(5) . ?
C11 C12 1.500(5) . ?
C4 C3 1.380(5) . ?
C1 C2 1.383(5) . ?
C16 C15 1.376(5) . ?
C13 C14 1.380(5) . ?
C2 C3 1.374(5) . ?
C10 C9 1.383(5) . ?
C15 C14 1.373(6) . ?
C8 C9 1.379(6) . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag


























































































































































O2 Mo1 O1 104.29(11) . . ?
O2 Mo1 O4 102.95(12) . . ?
O1 Mo1 O4 98.32(10) . . ?
O2 Mo1 O3 104.77(12) . . ?
O1 Mo1 O3 96.43(10) . . ?
O4 Mo1 O3 144.14(10) . . ?
O2 Mo1 O8 87.92(10) . 5_566 ?
O1 Mo1 O8 167.68(10) . 5_566 ?
O4 Mo1 O8 80.20(9) . 5_566 ?
O3 Mo1 O8 78.53(9) . 5_566 ?
O2 Mo1 O13 157.84(9) . . ?
O1 Mo1 O13 97.85(9) . . ?
O4 Mo1 O13 72.33(8) . . ?
O3 Mo1 O13 73.39(8) . . ?
O8 Mo1 O13 69.99(7) 5_566 . ?
O9 Mo2 O8 104.60(10) . . ?
O9 Mo2 O10 101.42(10) . . ?
O8 Mo2 O10 96.04(10) . . ?
O9 Mo2 O7 101.30(11) . . ?
O8 Mo2 O7 96.81(10) . . ?
O10 Mo2 O7 150.07(9) . . ?
O9 Mo2 O13 99.14(10) . . ?
O8 Mo2 O13 156.26(9) . . ?
O10 Mo2 O13 79.04(9) . . ?
O7 Mo2 O13 78.33(9) . . ?
O9 Mo2 O13 175.13(9) . 5_566 ?
O8 Mo2 O13 80.26(9) . 5_566 ?
O10 Mo2 O13 78.12(8) . 5_566 ?
O7 Mo2 O13 77.59(8) . 5_566 ?
O13 Mo2 O13 76.00(8) . 5_566 ?
O9 Mo2 Mo3 89.46(8) . . ?
O8 Mo2 Mo3 133.05(8) . . ?
O10 Mo2 Mo3 125.23(6) . . ?
O7 Mo2 Mo3 36.23(6) . . ?
O13 Mo2 Mo3 46.19(6) . . ?
O13 Mo2 Mo3 86.91(5) 5_566 . ?
O9 Mo2 Mo4 90.89(8) . . ?
O8 Mo2 Mo4 131.70(8) . . ?
O10 Mo2 Mo4 35.67(6) . . ?
O7 Mo2 Mo4 125.02(6) . . ?
O13 Mo2 Mo4 46.73(6) . . ?
O13 Mo2 Mo4 85.96(5) 5_566 . ?
Mo3 Mo2 Mo4 91.586(10) . . ?
O6 Mo3 O5 104.82(12) . . ?
O6 Mo3 O4 99.48(11) . . ?
O5 Mo3 O4 101.79(11) . . ?
O6 Mo3 O7 101.55(11) . . ?
O5 Mo3 O7 98.42(11) . . ?
O4 Mo3 O7 145.89(9) . . ?
O6 Mo3 O13 157.92(10) . . ?
O5 Mo3 O13 97.23(10) . . ?
O4 Mo3 O13 76.77(8) . . ?
O7 Mo3 O13 73.63(8) . . ?
O6 Mo3 O10 86.42(10) . 5_566 ?
O5 Mo3 O10 165.98(10) . 5_566 ?
O4 Mo3 O10 84.22(8) . 5_566 ?
O7 Mo3 O10 70.69(8) . 5_566 ?
O13 Mo3 O10 71.60(7) . 5_566 ?
O6 Mo3 Mo2 136.99(9) . . ?
O5 Mo3 Mo2 86.97(9) . . ?
O4 Mo3 Mo2 118.71(7) . . ?
O7 Mo3 Mo2 35.45(6) . . ?
O13 Mo3 Mo2 41.98(5) . . ?
O10 Mo3 Mo2 79.05(5) 5_566 . ?
O11 Mo4 O12 103.78(12) . . ?
O11 Mo4 O3 101.99(11) . . ?
O12 Mo4 O3 101.28(11) . . ?
O11 Mo4 O10 100.84(11) . . ?
O12 Mo4 O10 98.03(10) . . ?
O3 Mo4 O10 145.46(9) . . ?
O11 Mo4 O13 162.54(10) . . ?
O12 Mo4 O13 93.38(10) . . ?
O3 Mo4 O13 77.32(8) . . ?
O10 Mo4 O13 73.18(8) . . ?
O11 Mo4 O7 91.08(10) . 5_566 ?
O12 Mo4 O7 163.58(10) . 5_566 ?
O3 Mo4 O7 82.06(8) . 5_566 ?
O10 Mo4 O7 71.91(8) . 5_566 ?
O13 Mo4 O7 71.51(7) . 5_566 ?
O11 Mo4 Mo2 135.49(9) . . ?
O12 Mo4 Mo2 85.89(8) . . ?
O3 Mo4 Mo2 118.81(7) . . ?
O10 Mo4 Mo2 34.74(6) . . ?
O13 Mo4 Mo2 41.49(5) . . ?
O7 Mo4 Mo2 78.52(5) 5_566 . ?
O1 Cu1 N4 177.07(11) . . ?
O1 Cu1 N2 97.81(11) . . ?
N4 Cu1 N2 82.44(11) . . ?
O1 Cu1 N1 96.27(10) . . ?
N4 Cu1 N1 81.31(11) . . ?
N2 Cu1 N1 127.06(11) . . ?
O1 Cu1 N3 100.38(10) . . ?
N4 Cu1 N3 82.11(11) . . ?
N2 Cu1 N3 114.83(11) . . ?
N1 Cu1 N3 112.24(11) . . ?
Mo2 O7 Mo3 108.32(10) . . ?
Mo2 O7 Mo4 111.05(10) . 5_566 ?
Mo3 O7 Mo4 105.53(9) . 5_566 ?
Mo2 O10 Mo4 109.58(10) . . ?
Mo2 O10 Mo3 109.13(9) . 5_566 ?
Mo4 O10 Mo3 103.17(9) . 5_566 ?
Mo1 O3 Mo4 118.66(11) . . ?
Mo2 O13 Mo3 91.84(8) . . ?
Mo2 O13 Mo4 91.78(8) . . ?
Mo3 O13 Mo4 162.53(10) . . ?
Mo2 O13 Mo2 104.00(8) . 5_566 ?
Mo3 O13 Mo2 98.61(8) . 5_566 ?
Mo4 O13 Mo2 97.09(8) . 5_566 ?
Mo2 O13 Mo1 166.26(10) . . ?
Mo3 O13 Mo1 87.01(7) . . ?
Mo4 O13 Mo1 85.44(7) . . ?
Mo2 O13 Mo1 89.71(7) 5_566 . ?
Mo1 O4 Mo3 120.47(11) . . ?
Mo1 O1 Cu1 160.93(15) . . ?
Mo2 O8 Mo1 120.02(11) . 5_566 ?
C13 N3 C17 118.8(3) . . ?
C13 N3 Cu1 128.5(2) . . ?
C17 N3 Cu1 112.5(2) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Cu1 127.7(2) . . ?
C5 N1 Cu1 113.4(2) . . ?
C12 N4 C18 111.4(3) . . ?
C12 N4 C6 111.4(3) . . ?
C18 N4 C6 111.0(3) . . ?
C12 N4 Cu1 108.4(2) . . ?
C18 N4 Cu1 107.5(2) . . ?
C6 N4 Cu1 106.89(19) . . ?
C11 N2 C7 119.0(3) . . ?
C11 N2 Cu1 114.0(2) . . ?
C7 N2 Cu1 126.8(3) . . ?
N3 C17 C16 122.2(3) . . ?
N3 C17 C18 115.6(3) . . ?
C16 C17 C18 122.1(3) . . ?
N2 C7 C8 121.8(4) . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 123.0(3) . . ?
N4 C6 C5 109.7(3) . . ?
N4 C18 C17 111.0(3) . . ?
N2 C11 C10 122.1(3) . . ?
N2 C11 C12 115.1(3) . . ?
C10 C11 C12 122.6(3) . . ?
N4 C12 C11 111.1(3) . . ?
C3 C4 C5 118.9(3) . . ?
N1 C1 C2 121.7(3) . . ?
C15 C16 C17 118.6(3) . . ?
N3 C13 C14 121.7(4) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 119.3(4) . . ?
C11 C10 C9 118.6(4) . . ?
C14 C15 C16 119.3(4) . . ?
C9 C8 C7 118.9(4) . . ?
C15 C14 C13 119.4(4) . . ?
C8 C9 C10 119.6(4) . . ?



_refine_diff_density_max         0.505

_refine_diff_density_min         -0.557

_refine_diff_density_rms         0.119





