# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_publ_contact_author             
;

Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India

;

_publ_contact_author_email       r.banerjee@ncl.res.in

_publ_contact_author_fax         '91 020 2590 2636'

_publ_contact_author_phone       '91 020 2590 2535'
loop_
_publ_author_name
'Rahul Banerjee'
'Chandan Dey'
T.Kundu
_publ_contact_author_name        'Dr. Rahul Banerjee'

data_Cu3Mo5P2
_database_code_depnum_ccdc_archive 'CCDC 839380'
#TrackingRef '- Cu3Mo5P2.txt'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;
?
;
_chemical_name_common            Cu3Mo5P2
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H27 Cu3 Mo5 N6 O26 P2), 10(0.50)'
_chemical_formula_sum            'C72 H54 Cu6 Mo10 N12 O61 P4'
_chemical_formula_weight         3527.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.501(7)
_cell_length_b                   29.47(2)
_cell_length_c                   20.745(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.744(14)
_cell_angle_gamma                90.00
_cell_volume                     5106(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9156
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.60

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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  ?
_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            48058
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         24.99
_reflns_number_total             8984
_reflns_number_gt                8034
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
We attempted to refine all the non hydrogen atoms as anisotropic
however in the case of C27 the refinement resulted into non positive
definite (NPD). Hence, only C27 had been refined as isotropic.
Similarly the ADPs of C28 and O33 during anisotropic refinement
becomes prolate/oblate causing the A level error in the
check cif report. Hence C27, C28 and O33 have been refined as isotropic.

ISOR restrain on N1, O1 atoms has been implied to counter the A level error
due to rather prolate/oblate ADPs.

O2 H2A O32 . . 0.82 1.9 2.694(14)
O5 H6 O12 . . 0.82 2.19 2.942(13)
O6 H6 O21 . . 0.82 2.45 3.092(13)
O24 H24 O19 . . 0.82 2.02 2.741(12)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+167.9144P] where P=(Fo^2^+2Fc^2^)/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         8984
_refine_ls_number_parameters     736
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_restrained_S_all      1.250
_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
C1 C -0.035(2) 0.9080(6) 0.0344(8) 0.042(4) Uani 1 1 d . . .
H1 H 0.0218 0.8826 0.0523 0.050 Uiso 1 1 calc R . .
C2 C 1.2039(17) 0.9015(5) 0.6379(7) 0.029(3) Uani 1 1 d . . .
H2 H 1.2721 0.9122 0.6751 0.034 Uiso 1 1 calc R . .
C3 C 0.6520(16) 0.9411(5) 0.4181(6) 0.022(3) Uani 1 1 d . . .
H3 H 0.5929 0.9276 0.3808 0.026 Uiso 1 1 calc R . .
C4 C 0.6175(17) 0.9847(5) 0.4326(7) 0.028(3) Uani 1 1 d . . .
H4 H 0.5358 1.0004 0.4056 0.034 Uiso 1 1 calc R . .
C5 C 0.7041(17) 1.0055(5) 0.4876(7) 0.028(3) Uani 1 1 d . . .
H5 H 0.6821 1.0353 0.4975 0.033 Uiso 1 1 calc R . .
C6 C 0.8252(16) 0.9814(5) 0.5284(7) 0.026(3) Uani 1 1 d . . .
C7 C 0.8546(15) 0.9369(4) 0.5089(6) 0.015(3) Uani 1 1 d . . .
C8 C 0.9796(15) 0.9113(4) 0.5486(6) 0.015(3) Uani 1 1 d . . .
C9 C 1.0779(16) 0.9291(5) 0.6031(7) 0.025(3) Uani 1 1 d . . .
C10 C 1.043(2) 0.9739(5) 0.6234(7) 0.032(4) Uani 1 1 d . . .
H10 H 1.1030 0.9857 0.6619 0.038 Uiso 1 1 calc R . .
C11 C 0.926(2) 0.9994(5) 0.5881(7) 0.033(4) Uani 1 1 d . . .
H11 H 0.9098 1.0288 0.6016 0.039 Uiso 1 1 calc R . .
C12 C 1.1144(16) 0.8426(5) 0.5597(7) 0.026(3) Uani 1 1 d . . .
H12 H 1.1258 0.8130 0.5459 0.031 Uiso 1 1 calc R . .
C15 C -0.1239(19) 0.9541(7) -0.0602(8) 0.048(5) Uani 1 1 d . . .
H15 H -0.1300 0.9603 -0.1046 0.057 Uiso 1 1 calc R . .
C16 C -0.1983(19) 0.9815(6) -0.0217(7) 0.035(4) Uani 1 1 d U . .
C17 C -0.289(2) 1.0227(6) -0.0426(8) 0.042(4) Uani 1 1 d U . .
H17 H -0.2947 1.0325 -0.0855 0.050 Uiso 1 1 calc R . .
C18 C -0.3559(19) 1.0345(5) 0.0664(8) 0.032(4) Uani 1 1 d U . .
C19 C -0.4330(18) 1.0567(5) 0.1110(9) 0.038(4) Uani 1 1 d . . .
H19 H -0.4909 1.0832 0.0990 0.045 Uiso 1 1 calc R . .
C21 C -0.2673(16) 0.9956(5) 0.0882(7) 0.024(3) Uani 1 1 d U . .
C22 C -0.3641(17) 1.0469(5) -0.0036(8) 0.034(4) Uani 1 1 d U . .
H22 H -0.4232 1.0722 -0.0204 0.041 Uiso 1 1 calc R . .
C23 C 0.0534(16) 0.6537(5) 0.2687(7) 0.025(3) Uani 1 1 d . . .
H23 H 0.1392 0.6680 0.2954 0.030 Uiso 1 1 calc R . .
C24 C 0.0192(19) 0.6089(6) 0.2817(8) 0.036(4) Uani 1 1 d . . .
H24A H 0.0806 0.5936 0.3168 0.043 Uiso 1 1 calc R . .
C25 C -0.1073(18) 0.5874(5) 0.2418(7) 0.029(3) Uani 1 1 d . . .
H25 H -0.1322 0.5575 0.2501 0.035 Uiso 1 1 calc R . .
C26 C -0.1971(16) 0.6108(5) 0.1892(8) 0.028(3) Uani 1 1 d . . .
C27 C -0.1577(15) 0.6560(4) 0.1808(6) 0.017(3) Uiso 1 1 d . . .
C28 C -0.2450(15) 0.6816(4) 0.1270(6) 0.019(3) Uiso 1 1 d . . .
C29 C -0.2837(16) 0.7507(5) 0.0744(6) 0.025(3) Uani 1 1 d U . .
H29 H -0.2540 0.7809 0.0718 0.030 Uiso 1 1 calc R . .
C30 C -0.4142(19) 0.7337(6) 0.0288(8) 0.037(4) Uani 1 1 d U . .
H30 H -0.4707 0.7527 -0.0031 0.045 Uiso 1 1 calc R . .
C31 C -0.4568(18) 0.6899(6) 0.0317(8) 0.035(4) Uani 1 1 d U . .
H31 H -0.5399 0.6781 0.0005 0.042 Uiso 1 1 calc R . .
C32 C -0.3733(15) 0.6611(5) 0.0831(7) 0.024(3) Uani 1 1 d U . .
C33 C -0.4054(18) 0.6155(6) 0.0927(9) 0.039(4) Uani 1 1 d . . .
H33 H -0.4842 0.6010 0.0627 0.047 Uiso 1 1 calc R . .
C34 C -0.3261(18) 0.5918(6) 0.1441(8) 0.035(4) Uani 1 1 d . . .
H34 H -0.3568 0.5620 0.1501 0.042 Uiso 1 1 calc R . .
C35 C -0.1862(16) 0.9697(5) 0.0446(6) 0.021(3) Uani 1 1 d U . .
C36 C -0.041(2) 0.9175(7) -0.0318(7) 0.047(5) Uani 1 1 d . . .
H36 H 0.0117 0.8987 -0.0568 0.057 Uiso 1 1 calc R . .
C37 C -0.3359(17) 1.0003(5) 0.1916(8) 0.027(3) Uani 1 1 d . . .
H37 H -0.3329 0.9889 0.2336 0.033 Uiso 1 1 calc R . .
C1A C 1.2200(15) 0.8595(5) 0.6148(6) 0.021(3) Uani 1 1 d . . .
H1A H 1.3030 0.8411 0.6357 0.026 Uiso 1 1 calc R . .
C10A C -0.4224(18) 1.0395(5) 0.1713(9) 0.036(4) Uani 1 1 d . . .
H10A H -0.4749 1.0543 0.2008 0.043 Uiso 1 1 calc R . .
Cu6 Cu 0.83107(17) 0.85313(5) 0.44417(7) 0.0129(3) Uani 1 1 d . . .
Cu7 Cu -0.01547(17) 0.74236(5) 0.19314(8) 0.0161(3) Uani 1 1 d . . .
Cu8 Cu -0.11941(18) 0.92365(5) 0.16717(8) 0.0164(3) Uani 1 1 d . . .
Mo1 Mo 0.24671(12) 0.76616(4) 0.33645(5) 0.0124(2) Uani 1 1 d . . .
Mo2 Mo 0.20750(12) 0.87415(4) 0.37186(5) 0.0118(2) Uani 1 1 d . . .
Mo3 Mo 0.47782(12) 0.86113(4) 0.15024(5) 0.0140(2) Uani 1 1 d . . .
Mo4 Mo 0.38305(12) 0.75926(4) 0.19353(5) 0.0140(2) Uani 1 1 d . . .
Mo5 Mo 0.28002(13) 0.93934(4) 0.24618(5) 0.0136(2) Uani 1 1 d . . .
N1 N -0.1040(13) 0.9331(4) 0.0724(6) 0.028(3) Uani 1 1 d U . .
N2 N -0.2565(13) 0.9789(4) 0.1498(6) 0.026(3) Uani 1 1 d U . .
N3 N 0.7681(13) 0.9171(4) 0.4558(6) 0.021(2) Uani 1 1 d . . .
N4 N 0.9975(12) 0.8688(4) 0.5268(6) 0.018(2) Uani 1 1 d . . .
N5 N -0.0330(13) 0.6771(4) 0.2190(6) 0.020(2) Uani 1 1 d . . .
N6 N -0.2017(13) 0.7244(4) 0.1211(5) 0.020(2) Uani 1 1 d U . .
O1 O 0.3083(11) 0.9012(3) 0.4400(4) 0.0182(19) Uani 1 1 d U . .
O2 O 0.8721(12) 0.7886(3) 0.4518(5) 0.024(2) Uani 1 1 d . . .
H2A H 0.8114 0.7752 0.4225 0.029 Uiso 1 1 calc R . .
O3 O 0.6446(10) 0.8404(3) 0.3778(4) 0.0149(18) Uani 1 1 d . . .
O4 O 0.0703(10) 0.7478(3) 0.3527(4) 0.020(2) Uani 1 1 d . . .
O5 O 0.1177(10) 0.8277(3) 0.2791(4) 0.0137(18) Uani 1 1 d . . .
O6 O -0.1868(11) 0.7696(3) 0.2595(5) 0.025(2) Uani 1 1 d . . .
H6 H -0.2551 0.7858 0.2378 0.030 Uiso 1 1 calc R . .
O7 O 0.2095(10) 0.7466(3) 0.2447(4) 0.0153(18) Uani 1 1 d . . .
O9 O -0.0152(10) 0.8047(3) 0.1642(4) 0.0176(19) Uani 1 1 d . . .
O10 O 0.2661(11) 0.7418(3) 0.1205(5) 0.026(2) Uani 1 1 d . . .
O11 O 0.3584(12) 0.8581(3) 0.0738(4) 0.025(2) Uani 1 1 d . . .
O12 O 0.5294(9) 0.7976(3) 0.1638(4) 0.0148(18) Uani 1 1 d . . .
O13 O 0.6538(10) 0.8813(3) 0.1332(5) 0.023(2) Uani 1 1 d . . .
O14 O 0.1518(11) 0.9755(3) 0.1992(4) 0.021(2) Uani 1 1 d . . .
O15 O 0.4210(11) 0.9742(3) 0.2889(4) 0.022(2) Uani 1 1 d . . .
O16 O 0.5019(10) 0.7144(3) 0.2202(4) 0.022(2) Uani 1 1 d . . .
O17 O 0.0140(10) 0.8693(3) 0.3842(4) 0.023(2) Uani 1 1 d . . .
O18 O 0.2929(10) 0.8156(3) 0.3947(4) 0.0140(18) Uani 1 1 d . . .
O19 O 0.1574(9) 0.9240(3) 0.3118(4) 0.0165(19) Uani 1 1 d . . .
O20 O 0.3944(9) 0.8772(3) 0.3139(4) 0.0114(17) Uani 1 1 d . . .
O21 O 0.6126(9) 0.8574(3) 0.2563(4) 0.0156(18) Uani 1 1 d . . .
O22 O 0.3900(10) 0.9135(3) 0.1842(4) 0.0184(19) Uani 1 1 d . . .
O24 O -0.1623(10) 0.9190(3) 0.2581(4) 0.020(2) Uani 1 1 d . . .
H24 H -0.0827 0.9271 0.2843 0.025 Uiso 1 1 calc R . .
O25 O 0.0721(10) 0.8860(3) 0.1881(4) 0.0164(19) Uani 1 1 d . . .
O26 O 0.2750(10) 0.8268(3) 0.1867(4) 0.0144(18) Uani 1 1 d . . .
O28 O 0.4565(9) 0.7953(3) 0.2944(4) 0.0097(17) Uani 1 1 d . . .
O29 O 0.3792(11) 0.7262(3) 0.3741(4) 0.022(2) Uani 1 1 d . . .
O30 O 0.2352(15) 0.6577(4) 0.4385(6) 0.051(3) Uani 1 1 d . . .
O31 O 0.074(3) 0.7256(7) 0.5027(8) 0.133(10) Uani 1 1 d . . .
O32 O 0.7114(11) 0.7281(3) 0.3673(5) 0.032(2) Uani 1 1 d . . .
O33 O 0.432(3) 0.1344(9) 0.2002(14) 0.160(10) Uiso 1 1 d . . .
O34 O 0.368(4) 0.1505(12) 0.031(2) 0.120(17) Uani 0.50 1 d P . .
P1 P 0.5317(3) 0.84218(11) 0.31188(15) 0.0108(6) Uani 1 1 d . . .
P2 P 0.1078(4) 0.83612(11) 0.20445(15) 0.0122(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.039(9) 0.054(11) 0.037(10) 0.018(8) 0.020(8) 0.016(8)
C2 0.028(8) 0.037(9) 0.016(7) 0.000(6) -0.006(6) -0.009(7)
C3 0.025(7) 0.022(7) 0.017(7) -0.010(6) -0.004(6) 0.003(6)
C4 0.026(8) 0.029(8) 0.027(8) -0.006(6) -0.002(6) 0.012(6)
C5 0.029(8) 0.017(7) 0.036(9) -0.016(6) 0.004(7) 0.003(6)
C6 0.014(7) 0.032(8) 0.030(8) -0.007(7) -0.004(6) -0.004(6)
C7 0.018(6) 0.018(7) 0.009(6) -0.006(5) 0.000(5) -0.003(5)
C8 0.017(6) 0.012(6) 0.015(6) -0.004(5) 0.002(5) -0.001(5)
C9 0.016(7) 0.035(8) 0.021(7) -0.004(6) -0.004(6) 0.001(6)
C10 0.055(10) 0.025(8) 0.013(7) -0.006(6) 0.001(7) -0.001(7)
C11 0.055(10) 0.011(7) 0.029(8) -0.008(6) 0.002(8) 0.011(7)
C12 0.024(7) 0.024(8) 0.026(8) -0.002(6) -0.003(6) -0.002(6)
C15 0.030(9) 0.091(15) 0.019(8) 0.017(9) -0.004(7) 0.010(9)
C16 0.041(8) 0.039(9) 0.020(7) 0.015(7) -0.005(7) -0.012(7)
C17 0.041(9) 0.049(10) 0.029(8) 0.030(7) -0.007(7) -0.010(8)
C18 0.038(8) 0.016(7) 0.041(9) 0.004(6) 0.001(7) -0.002(6)
C19 0.022(8) 0.020(8) 0.064(12) 0.009(8) -0.008(8) 0.010(6)
C21 0.017(6) 0.031(7) 0.022(7) 0.004(6) -0.004(5) -0.001(5)
C22 0.023(7) 0.035(8) 0.041(9) 0.026(7) -0.003(7) -0.001(6)
C23 0.021(7) 0.025(8) 0.025(8) 0.001(6) -0.007(6) 0.005(6)
C24 0.033(9) 0.039(9) 0.037(9) 0.005(8) 0.011(7) 0.005(7)
C25 0.042(9) 0.017(7) 0.031(8) 0.001(6) 0.013(7) -0.008(6)
C26 0.016(7) 0.027(8) 0.040(9) -0.018(7) 0.007(6) -0.006(6)
C29 0.022(7) 0.037(8) 0.017(7) 0.002(6) 0.005(5) 0.003(6)
C30 0.037(8) 0.050(10) 0.027(8) 0.008(7) 0.010(7) 0.018(7)
C31 0.022(7) 0.048(9) 0.031(8) -0.013(7) -0.006(6) -0.004(7)
C32 0.014(6) 0.037(8) 0.024(7) -0.009(6) 0.010(5) -0.005(6)
C33 0.020(8) 0.049(11) 0.050(11) -0.027(9) 0.010(7) -0.020(7)
C34 0.030(8) 0.033(9) 0.045(10) -0.012(8) 0.019(8) -0.005(7)
C35 0.019(6) 0.027(7) 0.016(6) 0.011(5) 0.001(5) 0.004(5)
C36 0.039(9) 0.089(15) 0.018(8) 0.002(9) 0.014(7) 0.030(10)
C37 0.030(8) 0.020(7) 0.038(9) -0.004(6) 0.020(7) -0.003(6)
C1A 0.016(6) 0.021(7) 0.022(7) 0.010(6) -0.008(5) -0.002(5)
C10A 0.024(8) 0.031(9) 0.050(11) -0.010(8) -0.001(7) 0.012(7)
Cu6 0.0115(7) 0.0142(8) 0.0127(8) -0.0017(6) 0.0014(6) 0.0006(6)
Cu7 0.0128(7) 0.0165(8) 0.0177(8) -0.0009(6) -0.0009(6) -0.0019(6)
Cu8 0.0138(7) 0.0195(8) 0.0164(8) 0.0051(6) 0.0041(6) 0.0034(6)
Mo1 0.0114(5) 0.0127(5) 0.0131(5) 0.0007(4) 0.0020(4) -0.0008(4)
Mo2 0.0127(5) 0.0125(5) 0.0110(5) -0.0003(4) 0.0045(4) 0.0008(4)
Mo3 0.0139(5) 0.0164(6) 0.0129(5) -0.0001(4) 0.0056(4) -0.0011(4)
Mo4 0.0125(5) 0.0145(5) 0.0154(6) -0.0031(4) 0.0040(4) -0.0008(4)
Mo5 0.0147(5) 0.0129(5) 0.0137(5) 0.0010(4) 0.0038(4) 0.0000(4)
N1 0.011(5) 0.045(7) 0.032(7) 0.005(6) 0.014(5) -0.006(5)
N2 0.017(6) 0.023(6) 0.035(7) 0.008(5) -0.006(5) -0.008(5)
N3 0.022(6) 0.017(6) 0.025(6) 0.001(5) 0.008(5) 0.008(5)
N4 0.010(5) 0.016(6) 0.031(7) 0.000(5) 0.012(5) -0.004(4)
N5 0.018(6) 0.016(6) 0.026(6) -0.005(5) 0.005(5) -0.005(5)
N6 0.018(5) 0.014(5) 0.025(6) -0.005(5) 0.000(5) 0.000(4)
O1 0.026(5) 0.012(4) 0.014(4) -0.010(4) -0.003(4) 0.000(4)
O2 0.033(6) 0.016(5) 0.021(5) 0.000(4) -0.002(4) 0.004(4)
O3 0.015(4) 0.019(5) 0.011(4) 0.001(4) 0.000(3) 0.000(4)
O4 0.021(5) 0.012(5) 0.027(5) -0.001(4) 0.008(4) -0.006(4)
O5 0.012(4) 0.015(4) 0.013(4) 0.000(4) 0.000(3) -0.006(3)
O6 0.024(5) 0.024(5) 0.031(6) 0.005(4) 0.016(4) 0.005(4)
O7 0.016(4) 0.019(5) 0.010(4) 0.010(4) 0.001(3) -0.002(4)
O9 0.025(5) 0.015(5) 0.012(4) 0.007(4) 0.003(4) -0.001(4)
O10 0.023(5) 0.023(5) 0.029(6) 0.000(4) 0.001(4) -0.003(4)
O11 0.035(6) 0.024(5) 0.018(5) -0.002(4) 0.008(4) -0.004(4)
O12 0.012(4) 0.022(5) 0.011(4) -0.004(4) 0.003(3) 0.001(4)
O13 0.016(5) 0.025(5) 0.031(6) -0.008(4) 0.011(4) -0.010(4)
O14 0.023(5) 0.020(5) 0.020(5) 0.004(4) 0.005(4) -0.001(4)
O15 0.029(5) 0.026(5) 0.012(5) 0.000(4) 0.007(4) -0.007(4)
O16 0.016(5) 0.026(5) 0.024(5) -0.007(4) 0.007(4) -0.004(4)
O17 0.018(5) 0.030(5) 0.024(5) -0.001(4) 0.009(4) -0.003(4)
O18 0.015(4) 0.015(4) 0.011(4) -0.001(3) 0.000(3) -0.003(3)
O19 0.008(4) 0.024(5) 0.017(5) 0.007(4) -0.001(3) 0.007(4)
O20 0.014(4) 0.007(4) 0.014(4) 0.004(3) 0.005(3) 0.001(3)
O21 0.012(4) 0.024(5) 0.011(4) -0.003(4) 0.003(3) 0.000(4)
O22 0.015(4) 0.021(5) 0.022(5) 0.001(4) 0.010(4) -0.004(4)
O24 0.015(4) 0.036(6) 0.007(4) 0.003(4) -0.004(4) -0.001(4)
O25 0.016(4) 0.017(5) 0.015(5) 0.007(4) 0.003(4) 0.001(4)
O26 0.014(4) 0.009(4) 0.020(5) -0.005(4) 0.002(4) 0.002(3)
O28 0.010(4) 0.010(4) 0.009(4) -0.004(3) 0.001(3) 0.000(3)
O29 0.028(5) 0.015(5) 0.024(5) 0.001(4) 0.008(4) -0.001(4)
O30 0.056(8) 0.056(8) 0.038(7) 0.018(6) 0.004(6) -0.014(6)
O31 0.19(2) 0.113(15) 0.064(11) -0.045(10) -0.063(12) 0.113(15)
O32 0.021(5) 0.035(6) 0.036(6) -0.012(5) -0.003(4) -0.005(4)
O34 0.06(2) 0.06(2) 0.21(5) 0.06(3) -0.02(3) -0.014(18)
P1 0.0080(14) 0.0131(16) 0.0106(15) -0.0004(12) -0.0003(12) -0.0015(12)
P2 0.0117(15) 0.0149(16) 0.0100(15) -0.0018(12) 0.0020(12) 0.0009(12)

_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
C1 N1 1.30(2) . ?
C1 C36 1.39(2) . ?
C1 H1 0.9300 . ?
C2 C1A 1.34(2) . ?
C2 C9 1.43(2) . ?
C2 H2 0.9300 . ?
C3 N3 1.341(17) . ?
C3 C4 1.364(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(19) . ?
C6 C11 1.47(2) . ?
C7 N3 1.339(16) . ?
C7 C8 1.433(17) . ?
C8 N4 1.348(16) . ?
C8 C9 1.377(18) . ?
C9 C10 1.43(2) . ?
C10 C11 1.35(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N4 1.340(17) . ?
C12 C1A 1.405(18) . ?
C12 H12 0.9300 . ?
C15 C36 1.36(2) . ?
C15 C16 1.37(2) . ?
C15 H15 0.9300 . ?
C16 C35 1.405(19) . ?
C16 C17 1.46(2) . ?
C17 C22 1.33(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.39(2) . ?
C18 C21 1.40(2) . ?
C18 C22 1.49(2) . ?
C19 C10A 1.34(2) . ?
C19 H19 0.9300 . ?
C21 N2 1.355(18) . ?
C21 C35 1.45(2) . ?
C22 H22 0.9300 . ?
C23 N5 1.340(17) . ?
C23 C24 1.39(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.38(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(19) . ?
C26 C34 1.42(2) . ?
C27 N5 1.351(16) . ?
C27 C28 1.435(18) . ?
C28 N6 1.325(17) . ?
C28 C32 1.420(18) . ?
C29 N6 1.331(17) . ?
C29 C30 1.41(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.35(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.44(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.39(2) . ?
C33 C34 1.35(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 N1 1.353(18) . ?
C36 H36 0.9300 . ?
C37 N2 1.350(18) . ?
C37 C10A 1.39(2) . ?
C37 H37 0.9300 . ?
C1A H1A 0.9300 . ?
C10A H10A 0.9300 . ?
Cu6 O3 1.933(8) . ?
Cu6 O2 1.935(9) . ?
Cu6 N3 1.987(11) . ?
Cu6 N4 2.062(11) . ?
Cu6 O17 2.216(9) 1_655 ?
Cu7 O9 1.933(9) . ?
Cu7 N5 2.009(11) . ?
Cu7 O7 2.013(8) . ?
Cu7 N6 2.034(11) . ?
Cu7 O6 2.326(9) . ?
Cu8 O25 1.951(9) . ?
Cu8 O24 1.991(9) . ?
Cu8 N2 1.996(12) . ?
Cu8 N1 2.014(12) . ?
Cu8 O13 2.294(9) 1_455 ?
Mo1 O4 1.687(9) . ?
Mo1 O29 1.715(9) . ?
Mo1 O18 1.886(8) . ?
Mo1 O7 1.957(8) . ?
Mo1 O28 2.293(8) . ?
Mo1 O5 2.327(8) . ?
Mo2 O1 1.708(8) . ?
Mo2 O17 1.718(9) . ?
Mo2 O18 1.897(8) . ?
Mo2 O19 1.922(8) . ?
Mo2 O20 2.166(8) . ?
Mo2 O5 2.369(8) . ?
Mo3 O13 1.707(9) . ?
Mo3 O11 1.718(9) . ?
Mo3 O22 1.905(9) . ?
Mo3 O12 1.932(9) . ?
Mo3 O26 2.249(9) . ?
Mo3 O21 2.286(8) . ?
Mo4 O16 1.694(9) . ?
Mo4 O10 1.728(9) . ?
Mo4 O12 1.868(9) . ?
Mo4 O7 2.007(8) . ?
Mo4 O26 2.185(8) . ?
Mo4 O28 2.327(8) . ?
Mo5 O14 1.696(9) . ?
Mo5 O15 1.698(9) . ?
Mo5 O22 1.886(9) . ?
Mo5 O19 1.916(9) . ?
Mo5 O20 2.400(8) . ?
Mo5 O25 2.501(9) . ?
O2 H2A 0.8200 . ?
O3 P1 1.518(8) . ?
O5 P2 1.555(9) . ?
O6 H6 0.8200 . ?
O9 P2 1.523(9) . ?
O13 Cu8 2.294(9) 1_655 ?
O17 Cu6 2.216(9) 1_455 ?
O20 P1 1.565(8) . ?
O21 P1 1.516(9) . ?
O24 H24 0.8200 . ?
O25 P2 1.526(9) . ?
O26 P2 1.558(9) . ?
O28 P1 1.536(8) . ?

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
N1 C1 C36 123.0(16) . . ?
N1 C1 H1 118.5 . . ?
C36 C1 H1 118.5 . . ?
C1A C2 C9 117.4(13) . . ?
C1A C2 H2 121.3 . . ?
C9 C2 H2 121.3 . . ?
N3 C3 C4 122.2(12) . . ?
N3 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 119.8(13) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.6(13) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 116.7(12) . . ?
C5 C6 C11 125.3(13) . . ?
C7 C6 C11 118.0(12) . . ?
N3 C7 C6 122.9(12) . . ?
N3 C7 C8 118.6(11) . . ?
C6 C7 C8 118.6(11) . . ?
N4 C8 C9 122.6(12) . . ?
N4 C8 C7 114.5(11) . . ?
C9 C8 C7 122.9(12) . . ?
C8 C9 C2 118.8(13) . . ?
C8 C9 C10 117.8(13) . . ?
C2 C9 C10 123.4(13) . . ?
C11 C10 C9 121.5(13) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C6 121.0(13) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
N4 C12 C1A 120.7(13) . . ?
N4 C12 H12 119.6 . . ?
C1A C12 H12 119.6 . . ?
C36 C15 C16 118.2(15) . . ?
C36 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C35 117.8(15) . . ?
C15 C16 C17 126.4(15) . . ?
C35 C16 C17 115.8(15) . . ?
C22 C17 C16 123.6(14) . . ?
C22 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C19 C18 C21 117.5(14) . . ?
C19 C18 C22 126.2(14) . . ?
C21 C18 C22 116.2(14) . . ?
C10A C19 C18 119.0(14) . . ?
C10A C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N2 C21 C18 122.6(14) . . ?
N2 C21 C35 116.1(12) . . ?
C18 C21 C35 121.3(13) . . ?
C17 C22 C18 121.6(14) . . ?
C17 C22 H22 119.2 . . ?
C18 C22 H22 119.2 . . ?
N5 C23 C24 122.2(13) . . ?
N5 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 119.2(15) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C24 C25 C26 119.6(14) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 117.5(12) . . ?
C27 C26 C34 118.1(14) . . ?
C25 C26 C34 124.4(14) . . ?
N5 C27 C26 123.3(12) . . ?
N5 C27 C28 116.6(11) . . ?
C26 C27 C28 119.9(12) . . ?
N6 C28 C32 122.6(12) . . ?
N6 C28 C27 117.4(12) . . ?
C32 C28 C27 120.0(12) . . ?
N6 C29 C30 121.5(14) . . ?
N6 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 119.7(15) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 119.8(14) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C28 117.8(14) . . ?
C33 C32 C31 126.2(14) . . ?
C28 C32 C31 116.0(13) . . ?
C34 C33 C32 122.2(14) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C26 121.9(15) . . ?
C33 C34 H34 119.0 . . ?
C26 C34 H34 119.0 . . ?
N1 C35 C16 123.5(14) . . ?
N1 C35 C21 114.9(12) . . ?
C16 C35 C21 121.6(13) . . ?
C15 C36 C1 120.5(16) . . ?
C15 C36 H36 119.7 . . ?
C1 C36 H36 119.7 . . ?
N2 C37 C10A 119.5(14) . . ?
N2 C37 H37 120.3 . . ?
C10A C37 H37 120.3 . . ?
C2 C1A C12 121.6(13) . . ?
C2 C1A H1A 119.2 . . ?
C12 C1A H1A 119.2 . . ?
C19 C10A C37 122.6(15) . . ?
C19 C10A H10A 118.7 . . ?
C37 C10A H10A 118.7 . . ?
O3 Cu6 O2 88.8(4) . . ?
O3 Cu6 N3 93.8(4) . . ?
O2 Cu6 N3 166.3(4) . . ?
O3 Cu6 N4 168.7(4) . . ?
O2 Cu6 N4 93.9(4) . . ?
N3 Cu6 N4 81.1(4) . . ?
O3 Cu6 O17 102.1(4) . 1_655 ?
O2 Cu6 O17 97.0(4) . 1_655 ?
N3 Cu6 O17 95.6(4) . 1_655 ?
N4 Cu6 O17 88.5(4) . 1_655 ?
O9 Cu7 N5 175.5(4) . . ?
O9 Cu7 O7 92.8(4) . . ?
N5 Cu7 O7 91.6(4) . . ?
O9 Cu7 N6 93.8(4) . . ?
N5 Cu7 N6 82.0(4) . . ?
O7 Cu7 N6 159.8(4) . . ?
O9 Cu7 O6 83.9(4) . . ?
N5 Cu7 O6 95.0(4) . . ?
O7 Cu7 O6 107.5(4) . . ?
N6 Cu7 O6 92.1(4) . . ?
O25 Cu8 O24 92.5(4) . . ?
O25 Cu8 N2 159.9(4) . . ?
O24 Cu8 N2 91.3(5) . . ?
O25 Cu8 N1 95.3(4) . . ?
O24 Cu8 N1 172.2(4) . . ?
N2 Cu8 N1 81.5(5) . . ?
O25 Cu8 O13 112.2(4) . 1_455 ?
O24 Cu8 O13 87.8(4) . 1_455 ?
N2 Cu8 O13 87.7(4) . 1_455 ?
N1 Cu8 O13 88.8(4) . 1_455 ?
O4 Mo1 O29 102.8(4) . . ?
O4 Mo1 O18 101.9(4) . . ?
O29 Mo1 O18 101.4(4) . . ?
O4 Mo1 O7 96.4(4) . . ?
O29 Mo1 O7 102.4(4) . . ?
O18 Mo1 O7 145.8(4) . . ?
O4 Mo1 O28 168.5(4) . . ?
O29 Mo1 O28 86.5(4) . . ?
O18 Mo1 O28 82.6(3) . . ?
O7 Mo1 O28 74.7(3) . . ?
O4 Mo1 O5 90.0(4) . . ?
O29 Mo1 O5 167.2(4) . . ?
O18 Mo1 O5 75.4(3) . . ?
O7 Mo1 O5 75.9(3) . . ?
O28 Mo1 O5 80.8(3) . . ?
O1 Mo2 O17 105.2(4) . . ?
O1 Mo2 O18 96.2(4) . . ?
O17 Mo2 O18 102.7(4) . . ?
O1 Mo2 O19 101.4(4) . . ?
O17 Mo2 O19 93.3(4) . . ?
O18 Mo2 O19 152.2(4) . . ?
O1 Mo2 O20 97.7(4) . . ?
O17 Mo2 O20 155.3(4) . . ?
O18 Mo2 O20 83.7(3) . . ?
O19 Mo2 O20 72.8(3) . . ?
O1 Mo2 O5 168.0(4) . . ?
O17 Mo2 O5 84.3(4) . . ?
O18 Mo2 O5 74.2(3) . . ?
O19 Mo2 O5 85.2(3) . . ?
O20 Mo2 O5 74.4(3) . . ?
O13 Mo3 O11 102.5(5) . . ?
O13 Mo3 O22 102.3(4) . . ?
O11 Mo3 O22 100.3(4) . . ?
O13 Mo3 O12 100.6(4) . . ?
O11 Mo3 O12 99.4(4) . . ?
O22 Mo3 O12 145.6(4) . . ?
O13 Mo3 O26 169.5(4) . . ?
O11 Mo3 O26 85.9(4) . . ?
O22 Mo3 O26 82.1(3) . . ?
O12 Mo3 O26 71.5(3) . . ?
O13 Mo3 O21 85.1(4) . . ?
O11 Mo3 O21 171.7(4) . . ?
O22 Mo3 O21 81.0(3) . . ?
O12 Mo3 O21 75.8(3) . . ?
O26 Mo3 O21 86.1(3) . . ?
O16 Mo4 O10 105.4(4) . . ?
O16 Mo4 O12 100.8(4) . . ?
O10 Mo4 O12 101.5(4) . . ?
O16 Mo4 O7 97.8(4) . . ?
O10 Mo4 O7 92.8(4) . . ?
O12 Mo4 O7 152.6(4) . . ?
O16 Mo4 O26 161.9(4) . . ?
O10 Mo4 O26 92.7(4) . . ?
O12 Mo4 O26 74.1(3) . . ?
O7 Mo4 O26 82.1(3) . . ?
O16 Mo4 O28 91.1(4) . . ?
O10 Mo4 O28 159.8(4) . . ?
O12 Mo4 O28 86.4(3) . . ?
O7 Mo4 O28 73.1(3) . . ?
O26 Mo4 O28 71.5(3) . . ?
O14 Mo5 O15 103.6(4) . . ?
O14 Mo5 O22 102.1(4) . . ?
O15 Mo5 O22 102.1(4) . . ?
O14 Mo5 O19 100.4(4) . . ?
O15 Mo5 O19 101.4(4) . . ?
O22 Mo5 O19 142.5(4) . . ?
O14 Mo5 O20 164.2(4) . . ?
O15 Mo5 O20 89.3(4) . . ?
O22 Mo5 O20 83.8(3) . . ?
O19 Mo5 O20 67.6(3) . . ?
O14 Mo5 O25 78.3(4) . . ?
O15 Mo5 O25 177.3(4) . . ?
O22 Mo5 O25 79.2(3) . . ?
O19 Mo5 O25 76.3(3) . . ?
O20 Mo5 O25 88.6(3) . . ?
C1 N1 C35 116.9(13) . . ?
C1 N1 Cu8 129.2(11) . . ?
C35 N1 Cu8 113.8(9) . . ?
C37 N2 C21 118.9(13) . . ?
C37 N2 Cu8 127.5(10) . . ?
C21 N2 Cu8 113.6(10) . . ?
C7 N3 C3 118.8(11) . . ?
C7 N3 Cu6 113.2(9) . . ?
C3 N3 Cu6 128.0(9) . . ?
C12 N4 C8 118.9(12) . . ?
C12 N4 Cu6 128.5(9) . . ?
C8 N4 Cu6 112.6(8) . . ?
C23 N5 C27 118.1(11) . . ?
C23 N5 Cu7 129.8(9) . . ?
C27 N5 Cu7 112.0(9) . . ?
C28 N6 C29 120.3(12) . . ?
C28 N6 Cu7 111.8(9) . . ?
C29 N6 Cu7 127.8(9) . . ?
Cu6 O2 H2A 109.5 . . ?
P1 O3 Cu6 158.8(6) . . ?
P2 O5 Mo1 124.5(5) . . ?
P2 O5 Mo2 131.7(5) . . ?
Mo1 O5 Mo2 89.2(3) . . ?
Cu7 O6 H6 109.5 . . ?
Mo1 O7 Mo4 117.3(4) . . ?
Mo1 O7 Cu7 120.0(4) . . ?
Mo4 O7 Cu7 116.7(4) . . ?
P2 O9 Cu7 116.6(5) . . ?
Mo4 O12 Mo3 119.2(4) . . ?
Mo3 O13 Cu8 147.6(5) . 1_655 ?
Mo2 O17 Cu6 153.3(5) . 1_455 ?
Mo1 O18 Mo2 121.2(4) . . ?
Mo5 O19 Mo2 123.8(4) . . ?
P1 O20 Mo2 127.9(5) . . ?
P1 O20 Mo5 135.3(5) . . ?
Mo2 O20 Mo5 95.6(3) . . ?
P1 O21 Mo3 122.0(5) . . ?
Mo5 O22 Mo3 149.0(5) . . ?
Cu8 O24 H24 109.5 . . ?
P2 O25 Cu8 136.1(5) . . ?
P2 O25 Mo5 113.9(4) . . ?
Cu8 O25 Mo5 103.6(4) . . ?
P2 O26 Mo4 122.5(5) . . ?
P2 O26 Mo3 142.3(5) . . ?
Mo4 O26 Mo3 95.3(3) . . ?
P1 O28 Mo1 124.5(4) . . ?
P1 O28 Mo4 130.7(5) . . ?
Mo1 O28 Mo4 94.2(3) . . ?
O21 P1 O3 113.2(5) . . ?
O21 P1 O28 108.3(5) . . ?
O3 P1 O28 110.3(5) . . ?
O21 P1 O20 105.7(5) . . ?
O3 P1 O20 110.4(5) . . ?
O28 P1 O20 108.7(4) . . ?
O9 P2 O25 112.1(5) . . ?
O9 P2 O5 110.7(5) . . ?
O25 P2 O5 110.3(5) . . ?
O9 P2 O26 109.0(5) . . ?
O25 P2 O26 105.7(5) . . ?
O5 P2 O26 108.9(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.243