#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:03:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180121 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/19/7101994.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101994
loop_
_publ_author_name
'Li, Yang-Guang'
'Dai, Li-Mei'
'Wang, Yong-Hui'
'Wang, Xin-Long'
'Wang, En-Bo'
'Su, Zhong-Min'
'Xu, Lin'
_publ_section_title
;
 A new molybdenum-oxide-based organic-inorganic hybrid framework
 templated by double-Keggin anions.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2593
_journal_page_last               2595
_journal_paper_doi               10.1039/b700511c
_journal_year                    2007
_chemical_formula_sum            'C135 H117 Mn Mo36 N27 O118 P2'
_chemical_formula_weight         7576.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.826(7)
_cell_length_b                   35.777(7)
_cell_length_c                   16.575(3)
_cell_measurement_temperature    293(2)
_cell_volume                     20652(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_sigmaI/netI    0.1259
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73762
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.6219
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             14508
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1495
_refine_ls_number_reflns         18161
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                13373
_reflns_number_total             18161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700511c.txt
_cod_data_source_block           dai
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7101994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
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 0.59744(2) 0.43688(3) 0.74848(6) 0.0306(2) Uani 1 1 d . . .
Mo2 Mo 0.56863(3) 0.47353(3) 0.94883(6) 0.0400(3) Uani 1 1 d . . .
Mo3 Mo 0.62758(2) 0.38698(3) 0.93433(6) 0.0322(2) Uani 1 1 d . . .
Mo4 Mo 0.61038(3) 0.55865(3) 0.91777(7) 0.0495(3) Uani 1 1 d . . .
Mo5 Mo 0.63174(3) 0.52496(3) 0.71070(6) 0.0356(2) Uani 1 1 d . . .
Mo6 Mo 0.63747(3) 0.50547(3) 1.07851(6) 0.0481(3) Uani 1 1 d . . .
Mo7 Mo 0.69913(3) 0.42284(3) 1.05135(6) 0.0324(2) Uani 1 1 d . . .
Mo8 Mo 0.71861(3) 0.39178(3) 0.86117(6) 0.0396(3) Uani 1 1 d . . .
Mo9 Mo 0.68950(2) 0.44802(3) 0.68392(6) 0.0364(3) Uani 1 1 d . . .
Mo10 Mo 0.70992(3) 0.56377(3) 0.83601(6) 0.0404(3) Uani 1 1 d . . .
Mo11 Mo 0.76388(3) 0.48366(3) 0.82364(7) 0.0442(3) Uani 1 1 d . . .
Mo12 Mo 0.73711(3) 0.51829(3) 1.00775(7) 0.0458(3) Uani 1 1 d . . .
Mo13 Mo 0.74209(2) 0.23288(3) 0.38181(5) 0.0285(2) Uani 1 1 d . . .
Mo14 Mo 0.63835(2) 0.24264(3) 0.41288(5) 0.0277(2) Uani 1 1 d . . .
Mo15 Mo 0.53940(2) 0.27579(3) 0.37865(6) 0.0296(2) Uani 1 1 d . . .
Mo16 Mo 0.52622(2) 0.37761(3) 0.43163(6) 0.0296(2) Uani 1 1 d . . .
Mo17 Mo 0.44433(2) 0.32014(3) 0.38581(5) 0.0258(2) Uani 1 1 d . . .
Mo18 Mo 0.34711(2) 0.27970(3) 0.40731(5) 0.0298(2) Uani 1 1 d . . .
P1 P 0.66603(7) 0.47642(8) 0.88378(17) 0.0238(5) Uani 1 1 d . . .
O1 O 0.67411(15) 0.43690(18) 0.9168(4) 0.0230(15) Uani 1 1 d U . .
O2 O 0.63455(18) 0.4953(2) 0.9343(4) 0.0285(16) Uani 1 1 d . . .
O3 O 0.65207(16) 0.4733(2) 0.7952(4) 0.0230(16) Uani 1 1 d . . .
O4 O 0.70260(16) 0.49993(19) 0.8858(4) 0.0266(15) Uani 1 1 d . . .
O5 O 0.63838(17) 0.4257(2) 0.6790(4) 0.0322(18) Uani 1 1 d . . .
O6 O 0.57210(17) 0.4614(2) 0.8370(4) 0.0363(19) Uani 1 1 d . . .
O7 O 0.59555(18) 0.4860(2) 0.6954(5) 0.043(2) Uani 1 1 d . . .
O8 O 0.56138(18) 0.4152(2) 0.7016(5) 0.045(2) Uani 1 1 d . . .
O9 O 0.61336(18) 0.4014(2) 0.8245(4) 0.0302(17) Uani 1 1 d . . .
O10 O 0.59408(18) 0.4255(2) 0.9659(4) 0.0303(17) Uani 1 1 d . . .
O11 O 0.5656(2) 0.5246(2) 0.9257(5) 0.045(2) Uani 1 1 d . . .
O12 O 0.5877(2) 0.4870(2) 1.0559(5) 0.046(2) Uani 1 1 d . . .
O13 O 0.5234(2) 0.4620(3) 0.9709(6) 0.061(3) Uani 1 1 d . . .
O14 O 0.60061(19) 0.3488(2) 0.9486(5) 0.0379(19) Uani 1 1 d . . .
O15 O 0.65529(17) 0.3891(2) 1.0318(4) 0.0304(17) Uani 1 1 d . . .
O16 O 0.67335(17) 0.3652(2) 0.8851(5) 0.0345(17) Uani 1 1 d . . .
O17 O 0.80801(19) 0.4787(3) 0.7856(6) 0.057(3) Uani 1 1 d . . .
O18 O 0.6091(2) 0.5441(3) 0.8014(4) 0.043(2) Uani 1 1 d . . .
O19 O 0.6185(2) 0.5530(2) 1.0274(5) 0.049(2) Uani 1 1 d . . .
O20 O 0.5869(3) 0.5995(2) 0.9134(6) 0.066(3) Uani 1 1 d . . .
O21 O 0.6617(2) 0.5710(2) 0.8933(5) 0.042(2) Uani 1 1 d . . .
O22 O 0.67937(19) 0.5473(2) 0.7499(4) 0.0394(19) Uani 1 1 d . . .
O23 O 0.66762(18) 0.4925(2) 0.6462(4) 0.0346(19) Uani 1 1 d . . .
O24 O 0.6193(2) 0.5558(2) 0.6386(5) 0.046(2) Uani 1 1 d . . .
O25 O 0.65931(19) 0.4584(2) 1.0835(4) 0.0332(18) Uani 1 1 d . . .
O26 O 0.6879(2) 0.5249(2) 1.0511(5) 0.042(2) Uani 1 1 d . . .
O27 O 0.7658(2) 0.5333(3) 1.0813(5) 0.060(3) Uani 1 1 d U . .
O28 O 0.6326(3) 0.5176(3) 1.1759(5) 0.074(3) Uani 1 1 d . . .
O29 O 0.72871(19) 0.4659(2) 1.0352(4) 0.0368(19) Uani 1 1 d . . .
O30 O 0.7123(2) 0.4065(2) 1.1421(5) 0.045(2) Uani 1 1 d . . .
O31 O 0.72727(18) 0.3933(2) 0.9801(4) 0.0334(18) Uani 1 1 d . . .
O32 O 0.75249(18) 0.4351(2) 0.8583(4) 0.0333(18) Uani 1 1 d . . .
O33 O 0.70107(18) 0.4083(2) 0.7620(4) 0.0340(18) Uani 1 1 d . . .
O34 O 0.7490(2) 0.3579(3) 0.8365(6) 0.058(2) Uani 1 1 d . . .
O35 O 0.7076(2) 0.4297(3) 0.5996(4) 0.047(2) Uani 1 1 d . . .
O36 O 0.73141(18) 0.4729(2) 0.7309(4) 0.0371(19) Uani 1 1 d . . .
O37 O 0.7325(2) 0.5616(2) 0.9425(5) 0.042(2) Uani 1 1 d . . .
O38 O 0.7531(2) 0.5371(2) 0.7993(5) 0.045(2) Uani 1 1 d . . .
O39 O 0.7212(3) 0.6077(2) 0.8099(5) 0.055(2) Uani 1 1 d . . .
O40 O 0.77513(19) 0.5002(2) 0.9293(5) 0.044(2) Uani 1 1 d . . .
O41 O 0.7438(2) 0.1981(3) 0.3120(4) 0.047(2) Uani 1 1 d . . .
O42 O 0.7388(2) 0.2731(2) 0.3280(5) 0.046(2) Uani 1 1 d . . .
O43 O 0.68911(17) 0.2277(2) 0.4126(4) 0.0374(19) Uani 1 1 d . . .
O44 O 0.61831(19) 0.2106(2) 0.4771(4) 0.041(2) Uani 1 1 d . . .
O45 O 0.6403(2) 0.2837(3) 0.4649(5) 0.052(2) Uani 1 1 d . . .
O46 O 0.58564(17) 0.2558(2) 0.3649(4) 0.040(2) Uani 1 1 d . . .
O47 O 0.54927(15) 0.3235(2) 0.3835(4) 0.0283(16) Uani 1 1 d . . .
O48 O 0.48124(17) 0.2896(2) 0.3533(4) 0.0348(19) Uani 1 1 d . . .
O49 O 0.5274(2) 0.2627(3) 0.4724(5) 0.054(2) Uani 1 1 d . . .
O50 O 0.52515(19) 0.3571(2) 0.5244(4) 0.040(2) Uani 1 1 d . . .
O51 O 0.5195(2) 0.4250(2) 0.4485(5) 0.048(2) Uani 1 1 d . . .
O52 O 0.48270(17) 0.3640(2) 0.3811(4) 0.0363(18) Uani 1 1 d . . .
O53 O 0.4447(2) 0.3209(2) 0.4885(4) 0.040(2) Uani 1 1 d . . .
O54 O 0.40111(16) 0.2951(2) 0.3643(4) 0.0335(18) Uani 1 1 d . . .
O55 O 0.29749(16) 0.2647(2) 0.4014(4) 0.0359(19) Uani 1 1 d . . .
O56 O 0.3673(2) 0.2471(3) 0.4665(4) 0.046(2) Uani 1 1 d . . .
O57 O 0.3434(2) 0.3194(3) 0.4657(5) 0.052(2) Uani 1 1 d . . .
N1 N 0.7495(2) 0.1913(3) 0.4899(5) 0.031(2) Uani 1 1 d . . .
N2 N 0.7419(2) 0.2654(3) 0.5037(5) 0.029(2) Uani 1 1 d . . .
N3 N 0.6330(2) 0.2024(3) 0.3026(5) 0.030(2) Uani 1 1 d . . .
N4 N 0.6526(2) 0.2736(3) 0.2923(5) 0.024(2) Uani 1 1 d . . .
N5 N 0.5412(2) 0.2780(3) 0.2375(6) 0.037(2) Uani 1 1 d . . .
N6 N 0.5144(2) 0.2231(3) 0.3222(8) 0.052(3) Uani 1 1 d . . .
N7 N 0.5906(2) 0.3835(3) 0.4415(5) 0.036(2) Uani 1 1 d . . .
N8 N 0.5516(2) 0.3941(3) 0.3072(5) 0.042(3) Uani 1 1 d . . .
N9 N 0.4078(2) 0.3726(3) 0.3811(6) 0.038(2) Uani 1 1 d . . .
N10 N 0.4376(2) 0.3399(3) 0.2532(5) 0.043(3) Uani 1 1 d . . .
N11 N 0.3569(2) 0.2446(3) 0.2918(5) 0.030(2) Uani 1 1 d . . .
N12 N 0.3341(2) 0.3148(3) 0.2909(5) 0.027(2) Uani 1 1 d . . .
C11 C 0.7554(3) 0.1541(3) 0.4778(7) 0.038(3) Uani 1 1 d . . .
H11 H 0.7508 0.1444 0.4267 0.038 Uiso 1 1 calc R . .
C12 C 0.7680(3) 0.1301(4) 0.5378(7) 0.043(3) Uani 1 1 d . . .
H12 H 0.7726 0.1049 0.5275 0.043 Uiso 1 1 calc R . .
C13 C 0.7734(3) 0.1452(4) 0.6136(7) 0.048(3) Uani 1 1 d . . .
H13 H 0.7815 0.1299 0.6556 0.048 Uiso 1 1 calc R . .
C14 C 0.7670(3) 0.1827(3) 0.6279(6) 0.033(3) Uani 1 1 d . . .
H14 H 0.7710 0.1928 0.6790 0.033 Uiso 1 1 calc R . .
C15 C 0.7543(3) 0.2057(3) 0.5641(6) 0.030(3) Uani 1 1 d . . .
C16 C 0.7461(3) 0.2455(3) 0.5738(6) 0.028(2) Uani 1 1 d . . .
C17 C 0.7419(3) 0.2633(4) 0.6469(7) 0.043(3) Uani 1 1 d . . .
H17 H 0.7432 0.2495 0.6943 0.043 Uiso 1 1 calc R . .
C18 C 0.7356(3) 0.3015(4) 0.6508(7) 0.050(4) Uani 1 1 d . . .
H18 H 0.7335 0.3134 0.7005 0.050 Uiso 1 1 calc R . .
C19 C 0.7326(3) 0.3212(4) 0.5815(8) 0.050(3) Uani 1 1 d . . .
H19 H 0.7283 0.3469 0.5818 0.050 Uiso 1 1 calc R . .
C20 C 0.7361(3) 0.3016(4) 0.5103(8) 0.039(3) Uani 1 1 d . . .
H20 H 0.7343 0.3152 0.4627 0.039 Uiso 1 1 calc R . .
C21 C 0.6261(3) 0.1662(4) 0.3128(8) 0.049(3) Uani 1 1 d . . .
H21 H 0.6247 0.1575 0.3656 0.049 Uiso 1 1 calc R . .
C22 C 0.6208(4) 0.1407(4) 0.2528(9) 0.065(4) Uani 1 1 d . . .
H22 H 0.6145 0.1159 0.2630 0.065 Uiso 1 1 calc R . .
C23 C 0.6257(4) 0.1548(5) 0.1735(10) 0.076(5) Uani 1 1 d . . .
H23 H 0.6244 0.1386 0.1299 0.076 Uiso 1 1 calc R . .
C24 C 0.6326(4) 0.1930(5) 0.1600(8) 0.061(4) Uani 1 1 d . . .
H24 H 0.6344 0.2025 0.1079 0.061 Uiso 1 1 calc R . .
C25 C 0.6368(3) 0.2161(3) 0.2269(6) 0.033(3) Uani 1 1 d . . .
C26 C 0.6482(2) 0.2557(3) 0.2208(6) 0.026(2) Uani 1 1 d . . .
C27 C 0.6552(3) 0.2738(4) 0.1492(8) 0.047(3) Uani 1 1 d . . .
H27 H 0.6523 0.2611 0.1006 0.047 Uiso 1 1 calc R . .
C28 C 0.6662(4) 0.3099(4) 0.1493(8) 0.053(4) Uani 1 1 d . . .
H28 H 0.6697 0.3227 0.1011 0.053 Uiso 1 1 calc R . .
C29 C 0.6721(3) 0.3270(4) 0.2202(9) 0.053(4) Uani 1 1 d . . .
H29 H 0.6816 0.3512 0.2210 0.053 Uiso 1 1 calc R . .
C30 C 0.6641(3) 0.3089(4) 0.2920(7) 0.042(3) Uani 1 1 d . . .
H30 H 0.6669 0.3217 0.3406 0.042 Uiso 1 1 calc R . .
C31 C 0.5582(4) 0.3069(5) 0.1983(7) 0.057(4) Uani 1 1 d . . .
H31 H 0.5653 0.3278 0.2282 0.057 Uiso 1 1 calc R . .
C32 C 0.5652(4) 0.3070(5) 0.1187(9) 0.076(5) Uani 1 1 d . . .
H32 H 0.5767 0.3273 0.0936 0.076 Uiso 1 1 calc R . .
C33 C 0.5545(5) 0.2752(6) 0.0751(11) 0.088(5) Uani 1 1 d U . .
H33 H 0.5598 0.2744 0.0201 0.088 Uiso 1 1 calc R . .
C34 C 0.5370(4) 0.2459(6) 0.1090(10) 0.078(5) Uani 1 1 d U . .
H34 H 0.5298 0.2250 0.0791 0.078 Uiso 1 1 calc R . .
C35 C 0.5297(3) 0.2483(4) 0.1961(8) 0.054(4) Uani 1 1 d . . .
C36 C 0.5122(4) 0.2182(4) 0.2427(10) 0.059(4) Uani 1 1 d U . .
C37 C 0.4929(5) 0.1886(6) 0.2076(14) 0.107(6) Uani 1 1 d U . .
H37 H 0.4895 0.1862 0.1522 0.107 Uiso 1 1 calc R . .
C38 C 0.4788(5) 0.1624(7) 0.2645(15) 0.113(7) Uani 1 1 d U . .
H38 H 0.4656 0.1422 0.2427 0.113 Uiso 1 1 calc R . .
C39 C 0.4815(4) 0.1625(6) 0.3418(14) 0.098(6) Uani 1 1 d U . .
H39 H 0.4737 0.1431 0.3755 0.098 Uiso 1 1 calc R . .
C40 C 0.4987(4) 0.1982(5) 0.3690(13) 0.087(5) Uani 1 1 d U . .
H40 H 0.4983 0.2031 0.4240 0.087 Uiso 1 1 calc R . .
C41 C 0.6085(3) 0.3776(4) 0.5111(7) 0.041(3) Uani 1 1 d . . .
H41 H 0.5936 0.3712 0.5555 0.041 Uiso 1 1 calc R . .
C42 C 0.6471(3) 0.3802(4) 0.5219(8) 0.050(3) Uani 1 1 d . . .
H42 H 0.6587 0.3751 0.5712 0.050 Uiso 1 1 calc R . .
C43 C 0.6681(3) 0.3909(4) 0.4545(8) 0.053(4) Uani 1 1 d . . .
H43 H 0.6945 0.3943 0.4590 0.053 Uiso 1 1 calc R . .
C44 C 0.6506(3) 0.3966(4) 0.3815(8) 0.051(4) Uani 1 1 d . . .
H44 H 0.6652 0.4032 0.3367 0.051 Uiso 1 1 calc R . .
C45 C 0.6116(3) 0.3927(3) 0.3744(7) 0.039(3) Uani 1 1 d . . .
C46 C 0.5899(3) 0.3984(4) 0.3017(7) 0.043(3) Uani 1 1 d . . .
C47 C 0.6060(3) 0.4085(4) 0.2267(7) 0.046(3) Uani 1 1 d . . .
H47 H 0.6323 0.4130 0.2230 0.046 Uiso 1 1 calc R . .
C48 C 0.5841(4) 0.4117(4) 0.1610(7) 0.054(4) Uani 1 1 d . . .
H48 H 0.5951 0.4166 0.1110 0.054 Uiso 1 1 calc R . .
C49 C 0.5444(4) 0.4076(4) 0.1681(7) 0.055(4) Uani 1 1 d . . .
H49 H 0.5285 0.4113 0.1237 0.055 Uiso 1 1 calc R . .
C50 C 0.5293(4) 0.3980(4) 0.2416(7) 0.055(4) Uani 1 1 d . . .
H50 H 0.5030 0.3942 0.2461 0.055 Uiso 1 1 calc R . .
C51 C 0.3919(4) 0.3860(4) 0.4489(10) 0.060(4) Uani 1 1 d . . .
H51 H 0.3976 0.3742 0.4974 0.060 Uiso 1 1 calc R . .
C52 C 0.3667(4) 0.4175(5) 0.4504(11) 0.081(5) Uani 1 1 d U . .
H52 H 0.3552 0.4253 0.4981 0.081 Uiso 1 1 calc R . .
C53 C 0.3604(5) 0.4347(5) 0.3828(13) 0.091(5) Uani 1 1 d U . .
H53 H 0.3437 0.4550 0.3816 0.091 Uiso 1 1 calc R . .
C54 C 0.3786(4) 0.4232(5) 0.3113(11) 0.078(5) Uani 1 1 d U . .
H54 H 0.3753 0.4368 0.2640 0.078 Uiso 1 1 calc R . .
C55 C 0.4022(4) 0.3905(4) 0.3113(9) 0.055(4) Uani 1 1 d . . .
C56 C 0.4198(3) 0.3718(5) 0.2397(8) 0.061(5) Uani 1 1 d . . .
C57 C 0.4168(4) 0.3883(5) 0.1633(9) 0.075(5) Uani 1 1 d U . .
H57 H 0.4051 0.4114 0.1558 0.075 Uiso 1 1 calc R . .
C58 C 0.4319(5) 0.3688(7) 0.1015(13) 0.108(7) Uani 1 1 d U . .
H58 H 0.4315 0.3791 0.0500 0.108 Uiso 1 1 calc R . .
C59 C 0.4473(5) 0.3354(6) 0.1130(10) 0.088(5) Uani 1 1 d U . .
H59 H 0.4557 0.3216 0.0686 0.088 Uiso 1 1 calc R . .
C60 C 0.4513(3) 0.3204(5) 0.1900(7) 0.064(5) Uani 1 1 d . . .
H60 H 0.4631 0.2973 0.1977 0.064 Uiso 1 1 calc R . .
C61 C 0.3660(3) 0.2085(4) 0.2953(7) 0.045(3) Uani 1 1 d . . .
H61 H 0.3655 0.1970 0.3455 0.045 Uiso 1 1 calc R . .
C62 C 0.3760(5) 0.1876(4) 0.2311(9) 0.084(5) Uani 1 1 d . . .
H62 H 0.3812 0.1623 0.2363 0.084 Uiso 1 1 calc R . .
C63 C 0.3780(5) 0.2054(5) 0.1571(10) 0.078(5) Uani 1 1 d U . .
H63 H 0.3857 0.1922 0.1115 0.078 Uiso 1 1 calc R . .
C64 C 0.3686(5) 0.2437(4) 0.1507(7) 0.067(4) Uani 1 1 d . . .
H64 H 0.3700 0.2560 0.1015 0.067 Uiso 1 1 calc R . .
C65 C 0.3571(3) 0.2623(3) 0.2200(6) 0.035(3) Uani 1 1 d . . .
C66 C 0.3433(3) 0.3000(3) 0.2176(6) 0.030(3) Uani 1 1 d . . .
C67 C 0.3390(3) 0.3214(4) 0.1480(7) 0.044(3) Uani 1 1 d . . .
H67 H 0.3466 0.3121 0.0981 0.044 Uiso 1 1 calc R . .
C68 C 0.3231(4) 0.3568(5) 0.1545(9) 0.061(4) Uani 1 1 d . . .
H68 H 0.3196 0.3710 0.1081 0.061 Uiso 1 1 calc R . .
C69 C 0.3127(3) 0.3711(4) 0.2260(8) 0.049(3) Uani 1 1 d . . .
H69 H 0.3016 0.3947 0.2298 0.049 Uiso 1 1 calc R . .
C70 C 0.3189(3) 0.3495(4) 0.2934(8) 0.048(3) Uani 1 1 d . . .
H70 H 0.3124 0.3594 0.3435 0.048 Uiso 1 1 calc R . .
Mn1 Mn 0.51352(9) 0.48243(12) 0.5033(2) 0.0416(9) Uani 0.50 1 d P . .
N13 N 0.4870(4) 0.4666(5) 0.6079(9) 0.097(5) Uani 1 1 d U . .
C71 C 0.4731(5) 0.4299(7) 0.6113(14) 0.110(7) Uani 1 1 d U . .
H71 H 0.4684 0.4180 0.5624 0.110 Uiso 1 1 calc R . .
C72 C 0.4660(5) 0.4098(7) 0.6810(16) 0.112(7) Uani 1 1 d U . .
H72 H 0.4570 0.3854 0.6766 0.112 Uiso 1 1 calc R . .
C73 C 0.4711(5) 0.4232(7) 0.7491(15) 0.109(7) Uani 1 1 d U . .
H73 H 0.4661 0.4092 0.7952 0.109 Uiso 1 1 calc R . .
C74 C 0.4846(4) 0.4603(5) 0.7550(11) 0.078(5) Uani 1 1 d U . .
H74 H 0.4881 0.4713 0.8054 0.078 Uiso 1 1 calc R . .
C75 C 0.4932(4) 0.4813(4) 0.6824(9) 0.060(4) Uani 1 1 d U . .
N14 N 0.4547(5) 0.4981(6) 0.4629(11) 0.036(5) Uani 0.50 1 d PU . .
C76 C 0.4283(7) 0.5016(7) 0.5135(15) 0.028(6) Uani 0.50 1 d PU . .
C77 C 0.3921(8) 0.5129(8) 0.4900(17) 0.057(7) Uani 0.50 1 d PU . .
C78 C 0.3836(6) 0.5166(7) 0.4038(16) 0.047(6) Uani 0.50 1 d PU . .
C79 C 0.4144(7) 0.5137(7) 0.3523(14) 0.045(6) Uani 0.50 1 d PU . .
C80 C 0.4491(6) 0.5025(6) 0.3647(16) 0.043(6) Uani 0.50 1 d PU . .
O1W O 0.5162(3) 0.4988(4) 0.3532(9) 0.037(4) Uani 0.50 1 d PU . .
O2W O 0.5749(6) 0.4796(7) 0.5260(12) 0.061(6) Uani 0.50 1 d PU . .
OW1 O 0.4844(7) 0.5007(8) 0.2202(17) 0.030(7) Uani 0.25 1 d PU . 1
OW1A O 0.4592(7) 0.4994(7) 0.2381(15) 0.020(6) Uani 0.25 1 d PU A 2
OW2 O 0.6467(5) 0.4854(6) 0.4743(12) 0.072(6) Uani 0.50 1 d PU . .
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Mo1 O9 102.7(4) . .
O8 Mo1 O5 100.7(3) . .
O9 Mo1 O5 92.5(3) . .
O8 Mo1 O6 102.9(3) . .
O9 Mo1 O6 86.1(3) . .
O5 Mo1 O6 156.1(3) . .
O8 Mo1 O7 100.5(4) . .
O9 Mo1 O7 156.5(3) . .
O5 Mo1 O7 86.7(3) . .
O6 Mo1 O7 85.3(3) . .
O8 Mo1 O3 170.5(3) . .
O9 Mo1 O3 85.3(3) . .
O5 Mo1 O3 73.5(3) . .
O6 Mo1 O3 82.6(3) . .
O7 Mo1 O3 71.9(3) . .
O13 Mo2 O11 103.5(4) . .
O13 Mo2 O6 102.5(4) . .
O11 Mo2 O6 91.5(3) . .
O13 Mo2 O10 100.3(4) . .
O11 Mo2 O10 156.1(3) . .
O6 Mo2 O10 85.0(3) . .
O13 Mo2 O12 100.6(4) . .
O11 Mo2 O12 87.9(3) . .
O6 Mo2 O12 156.4(3) . .
O10 Mo2 O12 86.1(3) . .
O13 Mo2 O2 172.0(4) . .
O11 Mo2 O2 73.7(3) . .
O6 Mo2 O2 85.2(3) . .
O10 Mo2 O2 82.4(3) . .
O12 Mo2 O2 72.0(3) . .
O14 Mo3 O10 102.2(3) . .
O14 Mo3 O15 101.5(3) . .
O10 Mo3 O15 92.8(3) . .
O14 Mo3 O16 101.0(3) . .
O10 Mo3 O16 156.3(3) . .
O15 Mo3 O16 87.5(3) . .
O14 Mo3 O9 101.8(3) . .
O10 Mo3 O9 84.8(3) . .
O15 Mo3 O9 156.5(3) . .
O16 Mo3 O9 85.6(3) . .
O14 Mo3 O1 172.2(3) . .
O10 Mo3 O1 84.7(3) . .
O15 Mo3 O1 74.3(3) . .
O16 Mo3 O1 72.5(3) . .
O9 Mo3 O1 82.2(3) . .
O20 Mo4 O19 102.3(4) . .
O20 Mo4 O21 104.4(4) . .
O19 Mo4 O21 95.3(3) . .
O20 Mo4 O11 98.9(4) . .
O19 Mo4 O11 89.3(4) . .
O21 Mo4 O11 154.6(3) . .
O20 Mo4 O18 100.1(4) . .
O19 Mo4 O18 157.3(3) . .
O21 Mo4 O18 82.8(3) . .
O11 Mo4 O18 83.5(3) . .
O20 Mo4 O2 170.3(4) . .
O19 Mo4 O2 74.6(3) . .
O21 Mo4 O2 85.1(3) . .
O11 Mo4 O2 72.0(3) . .
O18 Mo4 O2 82.7(3) . .
O24 Mo5 O18 103.2(4) . .
O24 Mo5 O7 102.4(3) . .
O18 Mo5 O7 95.7(4) . .
O24 Mo5 O22 100.8(4) . .
O18 Mo5 O22 86.5(3) . .
O7 Mo5 O22 155.4(3) . .
O24 Mo5 O23 99.3(4) . .
O18 Mo5 O23 156.8(3) . .
O7 Mo5 O23 85.3(3) . .
O22 Mo5 O23 83.4(3) . .
O24 Mo5 O3 170.0(3) . .
O18 Mo5 O3 86.3(3) . .
O7 Mo5 O3 73.2(3) . .
O22 Mo5 O3 82.6(3) . .
O23 Mo5 O3 71.6(2) . .
O28 Mo6 O25 103.5(4) . .
O28 Mo6 O12 100.8(4) . .
O25 Mo6 O12 93.9(3) . .
O28 Mo6 O26 102.9(4) . .
O25 Mo6 O26 88.0(3) . .
O12 Mo6 O26 155.1(3) . .
O28 Mo6 O19 98.8(4) . .
O25 Mo6 O19 157.5(3) . .
O12 Mo6 O19 84.9(3) . .
O26 Mo6 O19 84.0(3) . .
O28 Mo6 O2 169.6(4) . .
O25 Mo6 O2 85.7(3) . .
O12 Mo6 O2 73.3(3) . .
O26 Mo6 O2 82.0(3) . .
O19 Mo6 O2 72.4(3) . .
O30 Mo7 O31 103.1(4) . .
O30 Mo7 O29 105.3(3) . .
O31 Mo7 O29 95.0(3) . .
O30 Mo7 O25 100.1(4) . .
O31 Mo7 O25 156.2(3) . .
O29 Mo7 O25 83.9(3) . .
O30 Mo7 O15 98.5(3) . .
O31 Mo7 O15 87.5(3) . .
O29 Mo7 O15 154.9(3) . .
O25 Mo7 O15 83.9(3) . .
O30 Mo7 O1 170.6(3) . .
O31 Mo7 O1 74.1(3) . .
O29 Mo7 O1 84.1(3) . .
O25 Mo7 O1 82.1(2) . .
O15 Mo7 O1 72.5(2) . .
O34 Mo8 O33 103.0(4) . .
O34 Mo8 O16 102.5(4) . .
O33 Mo8 O16 94.1(3) . .
O34 Mo8 O32 100.9(4) . .
O33 Mo8 O32 85.7(3) . .
O16 Mo8 O32 156.0(3) . .
O34 Mo8 O31 99.6(4) . .
O33 Mo8 O31 156.8(3) . .
O16 Mo8 O31 86.1(3) . .
O32 Mo8 O31 84.9(3) . .
O34 Mo8 O1 171.4(4) . .
O33 Mo8 O1 85.1(3) . .
O16 Mo8 O1 73.8(3) . .
O32 Mo8 O1 82.3(2) . .
O31 Mo8 O1 72.7(3) . .
O35 Mo9 O23 102.0(4) . .
O35 Mo9 O36 103.8(3) . .
O23 Mo9 O36 93.0(3) . .
O35 Mo9 O5 98.6(3) . .
O23 Mo9 O5 87.9(3) . .
O36 Mo9 O5 156.9(3) . .
O35 Mo9 O33 101.0(4) . .
O23 Mo9 O33 156.7(3) . .
O36 Mo9 O33 84.9(3) . .
O5 Mo9 O33 85.3(3) . .
O35 Mo9 O3 169.8(3) . .
O23 Mo9 O3 73.7(3) . .
O36 Mo9 O3 85.8(3) . .
O5 Mo9 O3 72.3(2) . .
O33 Mo9 O3 83.1(3) . .
O39 Mo10 O22 103.4(4) . .
O39 Mo10 O38 101.8(4) . .
O22 Mo10 O38 92.7(3) . .
O39 Mo10 O37 100.2(4) . .
O22 Mo10 O37 155.9(3) . .
O38 Mo10 O37 87.1(3) . .
O39 Mo10 O21 101.7(4) . .
O22 Mo10 O21 85.6(3) . .
O38 Mo10 O21 156.1(3) . .
O37 Mo10 O21 84.9(3) . .
O39 Mo10 O4 171.2(3) . .
O22 Mo10 O4 84.5(3) . .
O38 Mo10 O4 73.6(3) . .
O37 Mo10 O4 72.3(3) . .
O21 Mo10 O4 82.5(3) . .
O17 Mo11 O32 102.2(4) . .
O17 Mo11 O40 101.1(4) . .
O32 Mo11 O40 92.9(3) . .
O17 Mo11 O36 102.4(4) . .
O32 Mo11 O36 86.3(3) . .
O40 Mo11 O36 156.1(3) . .
O17 Mo11 O38 101.5(4) . .
O32 Mo11 O38 156.0(3) . .
O40 Mo11 O38 85.7(3) . .
O36 Mo11 O38 85.4(3) . .
O17 Mo11 O4 171.6(4) . .
O32 Mo11 O4 84.6(3) . .
O40 Mo11 O4 73.5(3) . .
O36 Mo11 O4 82.7(3) . .
O38 Mo11 O4 72.0(3) . .
O27 Mo12 O26 103.1(4) . .
O27 Mo12 O37 101.8(4) . .
O26 Mo12 O37 92.2(3) . .
O27 Mo12 O29 103.2(4) . .
O26 Mo12 O29 84.0(3) . .
O37 Mo12 O29 154.9(3) . .
O27 Mo12 O40 100.7(4) . .
O26 Mo12 O40 155.8(3) . .
O37 Mo12 O40 87.0(4) . .
O29 Mo12 O40 86.5(3) . .
O27 Mo12 O4 171.2(4) . .
O26 Mo12 O4 84.3(3) . .
O37 Mo12 O4 72.9(3) . .
O29 Mo12 O4 82.0(3) . .
O40 Mo12 O4 72.3(3) . .
O42 Mo13 O41 105.4(4) . .
O42 Mo13 O43 98.9(3) . .
O41 Mo13 O43 98.2(3) . .
O42 Mo13 O55 96.7(3) . 3
O41 Mo13 O55 96.4(3) . 3
O43 Mo13 O55 154.9(3) . 3
O42 Mo13 N2 91.8(4) . .
O41 Mo13 N2 162.8(4) . .
O43 Mo13 N2 79.4(3) . .
O55 Mo13 N2 80.6(3) 3 .
O42 Mo13 N1 161.4(4) . .
O41 Mo13 N1 93.0(4) . .
O43 Mo13 N1 80.9(3) . .
O55 Mo13 N1 78.0(3) 3 .
N2 Mo13 N1 69.8(3) . .
O45 Mo14 O44 106.2(4) . .
O45 Mo14 O43 102.2(4) . .
O44 Mo14 O43 101.4(3) . .
O45 Mo14 O46 91.9(3) . .
O44 Mo14 O46 91.7(3) . .
O43 Mo14 O46 157.0(3) . .
O45 Mo14 N3 158.5(4) . .
O44 Mo14 N3 92.4(3) . .
O43 Mo14 N3 84.1(3) . .
O46 Mo14 N3 76.5(3) . .
O45 Mo14 N4 90.8(4) . .
O44 Mo14 N4 159.2(3) . .
O43 Mo14 N4 86.1(3) . .
O46 Mo14 N4 75.5(3) . .
N3 Mo14 N4 68.9(3) . .
O49 Mo15 O47 106.3(4) . .
O49 Mo15 O46 103.4(4) . .
O47 Mo15 O46 102.7(3) . .
O49 Mo15 O48 90.7(3) . .
O47 Mo15 O48 88.2(3) . .
O46 Mo15 O48 158.7(3) . .
O49 Mo15 N6 93.1(5) . .
O47 Mo15 N6 154.8(4) . .
O46 Mo15 N6 87.8(3) . .
O48 Mo15 N6 75.4(3) . .
O49 Mo15 N5 160.4(4) . .
O47 Mo15 N5 90.5(3) . .
O46 Mo15 N5 82.0(3) . .
O48 Mo15 N5 79.6(3) . .
N6 Mo15 N5 68.1(4) . .
O50 Mo16 O51 105.8(4) . .
O50 Mo16 O52 106.6(3) . .
O51 Mo16 O52 103.0(4) . .
O50 Mo16 O47 87.6(3) . .
O51 Mo16 O47 161.8(3) . .
O52 Mo16 O47 84.4(3) . .
O50 Mo16 N7 89.8(3) . .
O51 Mo16 N7 91.8(3) . .
O52 Mo16 N7 153.7(3) . .
O47 Mo16 N7 75.6(3) . .
O50 Mo16 N8 156.9(3) . .
O51 Mo16 N8 87.0(4) . .
O52 Mo16 N8 88.6(3) . .
O47 Mo16 N8 76.5(3) . .
N7 Mo16 N8 70.3(3) . .
O53 Mo17 O48 108.0(4) . .
O53 Mo17 O54 102.4(3) . .
O48 Mo17 O54 104.0(3) . .
O53 Mo17 O52 91.1(3) . .
O48 Mo17 O52 89.3(3) . .
O54 Mo17 O52 156.9(3) . .
O53 Mo17 N9 91.4(4) . .
O48 Mo17 N9 155.0(4) . .
O54 Mo17 N9 86.4(3) . .
O52 Mo17 N9 74.5(3) . .
O53 Mo17 N10 160.5(4) . .
O48 Mo17 N10 88.4(4) . .
O54 Mo17 N10 83.1(3) . .
O52 Mo17 N10 78.3(3) . .
N9 Mo17 N10 70.1(4) . .
O56 Mo18 O57 106.0(4) . .
O56 Mo18 O55 103.0(4) . .
O57 Mo18 O55 101.7(4) . .
O56 Mo18 O54 90.2(3) . .
O57 Mo18 O54 92.5(3) . .
O55 Mo18 O54 156.9(3) . .
O56 Mo18 N11 92.6(4) . .
O57 Mo18 N11 157.3(4) . .
O55 Mo18 N11 86.3(3) . .
O54 Mo18 N11 74.1(3) . .
O56 Mo18 N12 159.0(3) . .
O57 Mo18 N12 90.4(4) . .
O55 Mo18 N12 86.0(3) . .
O54 Mo18 N12 75.7(3) . .
N11 Mo18 N12 68.8(3) . .
O4 P1 O2 110.0(4) . .
O4 P1 O1 110.2(3) . .
O2 P1 O1 109.8(4) . .
O4 P1 O3 108.8(4) . .
O2 P1 O3 108.9(4) . .
O1 P1 O3 109.1(4) . .
P1 O1 Mo8 126.4(4) . .
P1 O1 Mo3 126.5(3) . .
Mo8 O1 Mo3 89.0(2) . .
P1 O1 Mo7 125.3(4) . .
Mo8 O1 Mo7 89.0(2) . .
Mo3 O1 Mo7 88.7(2) . .
P1 O2 Mo6 125.1(3) . .
P1 O2 Mo4 126.5(4) . .
Mo6 O2 Mo4 89.1(2) . .
P1 O2 Mo2 125.9(4) . .
Mo6 O2 Mo2 89.4(2) . .
Mo4 O2 Mo2 89.0(2) . .
P1 O3 Mo5 125.7(4) . .
P1 O3 Mo1 125.8(4) . .
Mo5 O3 Mo1 89.8(2) . .
P1 O3 Mo9 125.2(3) . .
Mo5 O3 Mo9 90.1(2) . .
Mo1 O3 Mo9 88.8(2) . .
P1 O4 Mo11 126.1(4) . .
P1 O4 Mo12 125.2(4) . .
Mo11 O4 Mo12 89.04(19) . .
P1 O4 Mo10 126.5(3) . .
Mo11 O4 Mo10 89.4(2) . .
Mo12 O4 Mo10 88.7(2) . .
Mo1 O5 Mo9 125.4(4) . .
Mo2 O6 Mo1 150.9(4) . .
Mo5 O7 Mo1 125.1(4) . .
Mo1 O9 Mo3 151.7(4) . .
Mo3 O10 Mo2 152.3(4) . .
Mo2 O11 Mo4 124.8(4) . .
Mo6 O12 Mo2 125.3(4) . .
Mo3 O15 Mo7 124.3(4) . .
Mo8 O16 Mo3 124.7(4) . .
Mo5 O18 Mo4 151.8(4) . .
Mo4 O19 Mo6 123.8(4) . .
Mo4 O21 Mo10 153.1(5) . .
Mo10 O22 Mo5 149.7(4) . .
Mo9 O23 Mo5 124.5(3) . .
Mo6 O25 Mo7 150.7(4) . .
Mo12 O26 Mo6 150.6(5) . .
Mo7 O29 Mo12 155.0(4) . .
Mo7 O31 Mo8 124.2(3) . .
Mo11 O32 Mo8 150.9(4) . .
Mo8 O33 Mo9 152.1(4) . .
Mo9 O36 Mo11 150.7(4) . .
Mo12 O37 Mo10 126.0(4) . .
Mo10 O38 Mo11 125.0(4) . .
Mo11 O40 Mo12 125.2(3) . .
Mo14 O43 Mo13 153.0(5) . .
Mo15 O46 Mo14 148.5(4) . .
Mo15 O47 Mo16 142.3(3) . .
Mo17 O48 Mo15 140.8(4) . .
Mo16 O51 Mn1 165.4(5) . .
Mo16 O52 Mo17 137.2(4) . .
Mo17 O54 Mo18 145.4(4) . .
Mo18 O55 Mo13 159.2(5) . 3_455
C15 N1 C11 119.4(10) . .
C15 N1 Mo13 118.1(7) . .
C11 N1 Mo13 121.6(7) . .
C20 N2 C16 117.2(10) . .
C20 N2 Mo13 124.4(8) . .
C16 N2 Mo13 118.4(7) . .
C21 N3 C25 119.4(10) . .
C21 N3 Mo14 121.1(7) . .
C25 N3 Mo14 119.5(8) . .
C30 N4 C26 118.8(10) . .
C30 N4 Mo14 121.3(7) . .
C26 N4 Mo14 119.9(7) . .
C35 N5 C31 119.5(12) . .
C35 N5 Mo15 119.0(9) . .
C31 N5 Mo15 121.0(8) . .
C40 N6 C36 118.3(15) . .
C40 N6 Mo15 118.9(12) . .
C36 N6 Mo15 122.6(10) . .
C41 N7 C45 119.4(8) . .
C41 N7 Mo16 121.0(7) . .
C45 N7 Mo16 119.5(7) . .
C46 N8 C50 120.4(10) . .
C46 N8 Mo16 117.8(7) . .
C50 N8 Mo16 121.7(7) . .
C55 N9 C51 119.6(11) . .
C55 N9 Mo17 120.5(9) . .
C51 N9 Mo17 119.9(8) . .
C56 N10 C60 119.0(12) . .
C56 N10 Mo17 118.2(9) . .
C60 N10 Mo17 122.8(9) . .
C61 N11 C65 119.4(10) . .
C61 N11 Mo18 121.7(7) . .
C65 N11 Mo18 118.6(8) . .
C70 N12 C66 118.4(10) . .
C70 N12 Mo18 122.8(8) . .
C66 N12 Mo18 118.7(7) . .
N1 C11 C12 123.2(11) . .
N1 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C13 C12 C11 117.0(12) . .
C13 C12 H12 121.5 . .
C11 C12 H12 121.5 . .
C12 C13 C14 120.9(12) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C15 119.2(10) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
N1 C15 C14 120.1(11) . .
N1 C15 C16 116.7(10) . .
C14 C15 C16 123.1(10) . .
N2 C16 C17 119.6(10) . .
N2 C16 C15 115.8(9) . .
C17 C16 C15 124.7(11) . .
C16 C17 C18 121.0(12) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 119.2(12) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 117.0(13) . .
C18 C19 H19 121.5 . .
C20 C19 H19 121.5 . .
N2 C20 C19 126.0(12) . .
N2 C20 H20 117.0 . .
C19 C20 H20 117.0 . .
N3 C21 C22 125.8(13) . .
N3 C21 H21 117.1 . .
C22 C21 H21 117.1 . .
C21 C22 C23 114.9(13) . .
C21 C22 H22 122.6 . .
C23 C22 H22 122.6 . .
C24 C23 C22 121.1(13) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C25 C24 C23 117.9(13) . .
C25 C24 H24 121.0 . .
C23 C24 H24 121.0 . .
N3 C25 C24 120.8(12) . .
N3 C25 C26 116.1(10) . .
C24 C25 C26 123.0(11) . .
N4 C26 C27 120.8(11) . .
N4 C26 C25 115.1(9) . .
C27 C26 C25 124.0(10) . .
C28 C27 C26 120.1(13) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 118.8(12) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C30 120.7(13) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
N4 C30 C29 120.6(12) . .
N4 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C32 C31 N5 123.5(16) . .
C32 C31 H31 118.3 . .
N5 C31 H31 118.3 . .
C31 C32 C33 117.3(18) . .
C31 C32 H32 121.4 . .
C33 C32 H32 121.4 . .
C34 C33 C32 122.8(18) . .
C34 C33 H33 118.6 . .
C32 C33 H33 118.6 . .
C33 C34 C35 116.4(17) . .
C33 C34 H34 121.8 . .
C35 C34 H34 121.8 . .
N5 C35 C34 120.5(15) . .
N5 C35 C36 116.2(12) . .
C34 C35 C36 123.2(14) . .
N6 C36 C37 123.1(18) . .
N6 C36 C35 113.7(12) . .
C37 C36 C35 123.0(16) . .
C36 C37 C38 113(2) . .
C36 C37 H37 123.4 . .
C38 C37 H37 123.4 . .
C39 C38 C37 130(2) . .
C39 C38 H38 115.2 . .
C37 C38 H38 115.2 . .
C38 C39 C40 110(2) . .
C38 C39 H39 125.2 . .
C40 C39 H39 125.2 . .
N6 C40 C39 125.4(19) . .
N6 C40 H40 117.3 . .
C39 C40 H40 117.3 . .
N7 C41 C42 124.6(11) . .
N7 C41 H41 117.7 . .
C42 C41 H41 117.7 . .
C41 C42 C43 115.7(11) . .
C41 C42 H42 122.2 . .
C43 C42 H42 122.2 . .
C44 C43 C42 121.2(10) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C43 C44 C45 120.2(11) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 N7 118.9(11) . .
C44 C45 C46 125.4(11) . .
N7 C45 C46 115.7(9) . .
N8 C46 C47 118.9(11) . .
N8 C46 C45 116.6(10) . .
C47 C46 C45 124.5(10) . .
C48 C47 C46 120.8(11) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C47 C48 C49 119.3(11) . .
C47 C48 H48 120.3 . .
C49 C48 H48 120.3 . .
C50 C49 C48 118.9(12) . .
C50 C49 H49 120.6 . .
C48 C49 H49 120.6 . .
N8 C50 C49 121.5(12) . .
N8 C50 H50 119.2 . .
C49 C50 H50 119.2 . .
N9 C51 C52 123.4(14) . .
N9 C51 H51 118.3 . .
C52 C51 H51 118.3 . .
C53 C52 C51 117.6(17) . .
C53 C52 H52 121.2 . .
C51 C52 H52 121.2 . .
C52 C53 C54 120.8(17) . .
C52 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C53 C54 C55 120.0(16) . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
N9 C55 C54 118.4(15) . .
N9 C55 C56 114.4(12) . .
C54 C55 C56 127.1(14) . .
N10 C56 C57 123.5(16) . .
N10 C56 C55 116.5(11) . .
C57 C56 C55 119.9(15) . .
C58 C57 C56 116.2(18) . .
C58 C57 H57 121.9 . .
C56 C57 H57 121.9 . .
C59 C58 C57 121(2) . .
C59 C58 H58 119.4 . .
C57 C58 H58 119.4 . .
C58 C59 C60 121.3(18) . .
C58 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
N10 C60 C59 118.6(16) . .
N10 C60 H60 120.7 . .
C59 C60 H60 120.7 . .
N11 C61 C62 124.5(12) . .
N11 C61 H61 117.7 . .
C62 C61 H61 117.7 . .
C61 C62 C63 117.3(14) . .
C61 C62 H62 121.4 . .
C63 C62 H62 121.4 . .
C62 C63 C64 119.9(14) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 118.1(12) . .
C65 C64 H64 121.0 . .
C63 C64 H64 121.0 . .
N11 C65 C64 120.6(11) . .
N11 C65 C66 117.7(10) . .
C64 C65 C66 121.7(10) . .
N12 C66 C67 120.1(10) . .
N12 C66 C65 114.7(9) . .
C67 C66 C65 125.1(10) . .
C68 C67 C66 118.6(12) . .
C68 C67 H67 120.7 . .
C66 C67 H67 120.7 . .
C69 C68 C67 121.7(13) . .
C69 C68 H68 119.1 . .
C67 C68 H68 119.1 . .
C68 C69 C70 117.5(13) . .
C68 C69 H69 121.2 . .
C70 C69 H69 121.2 . .
N12 C70 C69 123.5(12) . .
N12 C70 H70 118.3 . .
C69 C70 H70 118.3 . .
N14 Mn1 Mn1 94.1(8) 2_665 2_665
N14 Mn1 N13 149.1(9) 2_665 .
Mn1 Mn1 N13 87.2(5) 2_665 .
N14 Mn1 C76 35.5(10) 2_665 2_665
Mn1 Mn1 C76 111.0(8) 2_665 2_665
N13 Mn1 C76 116.1(8) . 2_665
N14 Mn1 O2W 50.2(9) 2_665 .
Mn1 Mn1 O2W 128.8(7) 2_665 .
N13 Mn1 O2W 106.6(7) . .
C76 Mn1 O2W 19.1(8) 2_665 .
N14 Mn1 N14 115.8(10) 2_665 .
Mn1 Mn1 N14 41.2(5) 2_665 .
N13 Mn1 N14 84.8(7) . .
C76 Mn1 N14 147.0(9) 2_665 .
O2W Mn1 N14 165.6(9) . .
N14 Mn1 O51 100.4(8) 2_665 .
Mn1 Mn1 O51 141.6(3) 2_665 .
N13 Mn1 O51 97.5(6) . .
C76 Mn1 O51 101.0(7) 2_665 .
O2W Mn1 O51 86.4(7) . .
N14 Mn1 O51 101.1(5) . .
N14 Mn1 N13 88.6(8) 2_665 2_665
Mn1 Mn1 N13 54.3(4) 2_665 2_665
N13 Mn1 N13 67.3(8) . 2_665
C76 Mn1 N13 75.8(8) 2_665 2_665
O2W Mn1 N13 85.4(7) . 2_665
N14 Mn1 N13 91.1(6) . 2_665
O51 Mn1 N13 159.7(5) . 2_665
C75 N13 C71 112.4(16) . .
C75 N13 Mn1 126.2(12) . .
C71 N13 Mn1 116.7(13) . .
C75 N13 Mn1 110.3(12) . 2_665
C71 N13 Mn1 134.8(14) . 2_665
Mn1 N13 Mn1 38.6(4) . 2_665
C72 C71 N13 126(2) . .
C72 C71 H71 117.2 . .
N13 C71 H71 117.2 . .
C73 C72 C71 122(3) . .
C73 C72 H72 118.9 . .
C71 C72 H72 118.9 . .
C72 C73 C74 118(2) . .
C72 C73 H73 120.8 . .
C74 C73 H73 120.8 . .
C73 C74 C75 119.9(18) . .
C73 C74 H74 120.1 . .
C75 C74 H74 120.1 . .
N13 C75 C75 114.7(10) . 2_665
N13 C75 C74 121.4(15) . .
C75 C75 C74 123.8(10) 2_665 .
C76 N14 Mn1 101.6(16) . 2_665
C76 N14 C80 124.4(19) . .
Mn1 N14 C80 119.7(15) 2_665 .
C76 N14 O2W 23.0(14) . 2_665
Mn1 N14 O2W 87.3(12) 2_665 2_665
C80 N14 O2W 119.9(16) . 2_665
C76 N14 Mn1 120.0(16) . .
Mn1 N14 Mn1 44.7(5) 2_665 .
C80 N14 Mn1 115.6(12) . .
O2W N14 Mn1 119.9(11) 2_665 .
O2W C76 N14 114(4) 2_665 .
O2W C76 C77 70(3) 2_665 .
N14 C76 C77 121(2) . .
O2W C76 Mn1 85(3) 2_665 2_665
N14 C76 Mn1 42.9(11) . 2_665
C77 C76 Mn1 141(2) . 2_665
O2W C77 OW2 158(3) 2_665 2_665
O2W C77 C76 30.5(14) 2_665 .
OW2 C77 C76 164(3) 2_665 .
O2W C77 C78 127(2) 2_665 .
OW2 C77 C78 67.2(18) 2_665 .
C76 C77 C78 119(2) . .
C79 C78 C77 116(2) . .
C79 C78 OW2 168(2) . 2_665
C77 C78 OW2 53.8(15) . 2_665
C80 C79 C78 131(2) . .
O1W C80 C79 156(3) 2_665 .
O1W C80 N14 91.8(17) 2_665 .
C79 C80 N14 107(2) . .
O1W O1W C80 170.8(15) 2_665 2_665
C76 O2W C77 79(3) 2_665 2_665
C76 O2W N14 43(3) 2_665 2_665
C77 O2W N14 99.0(19) 2_665 2_665
C76 O2W Mn1 76(3) 2_665 .
C77 O2W Mn1 140.1(19) 2_665 .
N14 O2W Mn1 42.5(7) 2_665 .
C77 OW2 C78 59.1(16) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O8 1.668(7) .
Mo1 O9 1.873(7) .
Mo1 O5 1.877(6) .
Mo1 O6 1.924(7) .
Mo1 O7 1.965(8) .
Mo1 O3 2.432(6) .
Mo2 O13 1.669(7) .
Mo2 O11 1.869(8) .
Mo2 O6 1.907(7) .
Mo2 O10 1.955(7) .
Mo2 O12 1.956(8) .
Mo2 O2 2.436(7) .
Mo3 O14 1.676(7) .
Mo3 O10 1.880(7) .
Mo3 O15 1.883(7) .
Mo3 O16 1.953(6) .
Mo3 O9 1.955(7) .
Mo3 O1 2.429(6) .
Mo4 O20 1.675(8) .
Mo4 O19 1.850(8) .
Mo4 O21 1.885(7) .
Mo4 O11 1.982(8) .
Mo4 O18 1.998(8) .
Mo4 O2 2.434(7) .
Mo5 O24 1.682(7) .
Mo5 O18 1.830(8) .
Mo5 O7 1.897(8) .
Mo5 O22 1.952(7) .
Mo5 O23 2.013(7) .
Mo5 O3 2.424(7) .
Mo6 O28 1.680(8) .
Mo6 O25 1.848(7) .
Mo6 O12 1.891(8) .
Mo6 O26 1.942(8) .
Mo6 O19 2.011(9) .
Mo6 O2 2.421(6) .
Mo7 O30 1.677(7) .
Mo7 O31 1.863(7) .
Mo7 O29 1.872(8) .
Mo7 O25 1.957(7) .
Mo7 O15 1.972(7) .
Mo7 O1 2.446(7) .
Mo8 O34 1.661(8) .
Mo8 O33 1.850(7) .
Mo8 O16 1.883(6) .
Mo8 O32 1.949(8) .
Mo8 O31 1.996(7) .
Mo8 O1 2.421(6) .
Mo9 O35 1.667(8) .
Mo9 O23 1.872(8) .
Mo9 O36 1.879(7) .
Mo9 O5 1.954(6) .
Mo9 O33 1.965(8) .
Mo9 O3 2.432(6) .
Mo10 O39 1.675(8) .
Mo10 O22 1.876(7) .
Mo10 O38 1.883(8) .
Mo10 O37 1.934(7) .
Mo10 O21 1.947(7) .
Mo10 O4 2.442(7) .
Mo11 O17 1.671(7) .
Mo11 O32 1.871(8) .
Mo11 O40 1.891(8) .
Mo11 O36 1.947(7) .
Mo11 O38 1.988(9) .
Mo11 O4 2.440(6) .
Mo12 O27 1.665(7) .
Mo12 O26 1.874(8) .
Mo12 O37 1.896(7) .
Mo12 O29 1.952(8) .
Mo12 O40 1.965(8) .
Mo12 O4 2.442(6) .
Mo13 O42 1.696(8) .
Mo13 O41 1.699(9) .
Mo13 O43 1.923(6) .
Mo13 O55 1.959(6) 3
Mo13 N2 2.331(8) .
Mo13 N1 2.343(9) .
Mo14 O45 1.704(9) .
Mo14 O44 1.713(7) .
Mo14 O43 1.847(6) .
Mo14 O46 2.055(6) .
Mo14 N3 2.335(9) .
Mo14 N4 2.339(8) .
Mo15 O49 1.675(8) .
Mo15 O47 1.742(7) .
Mo15 O46 1.776(6) .
Mo15 O48 2.127(6) .
Mo15 N6 2.277(11) .
Mo15 N5 2.341(10) .
Mo16 O50 1.703(7) .
Mo16 O51 1.735(8) .
Mo16 O52 1.798(6) .
Mo16 O47 2.244(7) .
Mo16 N7 2.257(8) .
Mo16 N8 2.320(8) .
Mo17 O53 1.702(7) .
Mo17 O48 1.770(7) .
Mo17 O54 1.788(7) .
Mo17 O52 2.063(7) .
Mo17 N9 2.270(9) .
Mo17 N10 2.321(9) .
Mo18 O56 1.678(8) .
Mo18 O57 1.724(9) .
Mo18 O55 1.813(6) .
Mo18 O54 2.085(6) .
Mo18 N11 2.314(9) .
Mo18 N12 2.346(8) .
P1 O4 1.526(6) .
P1 O2 1.535(7) .
P1 O1 1.542(7) .
P1 O3 1.551(7) .
O51 Mn1 2.255(9) .
O55 Mo13 1.959(6) 3_455
N1 C15 1.344(13) .
N1 C11 1.361(14) .
N2 C20 1.316(14) .
N2 C16 1.370(13) .
N3 C21 1.327(16) .
N3 C25 1.354(13) .
N4 C30 1.325(15) .
N4 C26 1.357(12) .
N5 C35 1.324(15) .
N5 C31 1.358(16) .
N6 C40 1.30(2) .
N6 C36 1.331(17) .
N7 C41 1.328(14) .
N7 C45 1.373(14) .
N8 C46 1.347(13) .
N8 C50 1.343(14) .
N9 C55 1.337(16) .
N9 C51 1.341(16) .
N10 C56 1.318(18) .
N10 C60 1.347(16) .
N11 C61 1.331(16) .
N11 C65 1.346(13) .
N12 C70 1.352(15) .
N12 C66 1.362(13) .
C11 C12 1.386(16) .
C11 H11 0.9300 .
C12 C13 1.380(16) .
C12 H12 0.9300 .
C13 C14 1.383(18) .
C13 H13 0.9300 .
C14 C15 1.410(15) .
C14 H14 0.9300 .
C15 C16 1.460(15) .
C16 C17 1.378(15) .
C17 C18 1.384(18) .
C17 H17 0.9300 .
C18 C19 1.353(17) .
C18 H18 0.9300 .
C19 C20 1.378(16) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.363(17) .
C21 H21 0.9300 .
C22 C23 1.42(2) .
C22 H22 0.9300 .
C23 C24 1.40(2) .
C23 H23 0.9300 .
C24 C25 1.392(16) .
C24 H24 0.9300 .
C25 C26 1.473(16) .
C26 C27 1.372(15) .
C27 C28 1.347(19) .
C27 H27 0.9300 .
C28 C29 1.340(18) .
C28 H28 0.9300 .
C29 C30 1.383(17) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.342(18) .
C31 H31 0.9300 .
C32 C33 1.40(2) .
C32 H32 0.9300 .
C33 C34 1.34(2) .
C33 H33 0.9300 .
C34 C35 1.47(2) .
C34 H34 0.9300 .
C35 C36 1.46(2) .
C36 C37 1.38(2) .
C37 C38 1.42(3) .
C37 H37 0.9300 .
C38 C39 1.28(3) .
C38 H38 0.9300 .
C39 C40 1.48(2) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.361(14) .
C41 H41 0.9300 .
C42 C43 1.388(17) .
C42 H42 0.9300 .
C43 C44 1.370(17) .
C43 H43 0.9300 .
C44 C45 1.370(14) .
C44 H44 0.9300 .
C45 C46 1.436(16) .
C46 C47 1.411(16) .
C47 C48 1.336(17) .
C47 H47 0.9300 .
C48 C49 1.393(17) .
C48 H48 0.9300 .
C49 C50 1.371(16) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C52 1.427(19) .
C51 H51 0.9300 .
C52 C53 1.30(2) .
C52 H52 0.9300 .
C53 C54 1.41(2) .
C53 H53 0.9300 .
C54 C55 1.43(2) .
C54 H54 0.9300 .
C55 C56 1.49(2) .
C56 C57 1.400(18) .
C57 C58 1.34(2) .
C57 H57 0.9300 .
C58 C59 1.33(3) .
C58 H58 0.9300 .
C59 C60 1.39(2) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 C62 1.345(18) .
C61 H61 0.9300 .
C62 C63 1.38(2) .
C62 H62 0.9300 .
C63 C64 1.41(2) .
C63 H63 0.9300 .
C64 C65 1.386(16) .
C64 H64 0.9300 .
C65 C66 1.435(16) .
C66 C67 1.392(15) .
C67 C68 1.386(19) .
C67 H67 0.9300 .
C68 C69 1.341(18) .
C68 H68 0.9300 .
C69 C70 1.375(17) .
C69 H69 0.9300 .
C70 H70 0.9300 .
Mn1 N14 1.469(17) 2_665
Mn1 Mn1 1.571(8) 2_665
Mn1 N13 2.046(15) .
Mn1 C76 2.11(2) 2_665
Mn1 O2W 2.173(19) .
Mn1 N14 2.226(17) .
Mn1 N13 2.518(18) 2_665
N13 C75 1.359(19) .
N13 C71 1.40(3) .
N13 Mn1 2.518(18) 2_665
C71 C72 1.38(3) .
C71 H71 0.9300 .
C72 C73 1.24(3) .
C72 H72 0.9300 .
C73 C74 1.41(3) .
C73 H73 0.9300 .
C74 C75 1.45(2) .
C74 H74 0.9300 .
C75 C75 1.42(3) 2_665
N14 C76 1.25(3) .
N14 Mn1 1.469(17) 2_665
N14 C80 1.65(3) .
N14 O2W 1.67(3) 2_665
C76 O2W 0.71(3) 2_665
C76 C77 1.38(4) .
C76 Mn1 2.11(2) 2_665
C77 O2W 1.32(3) 2_665
C77 OW2 1.38(3) 2_665
C77 C78 1.47(4) .
C78 C79 1.38(3) .
C78 OW2 1.57(3) 2_665
C79 C80 1.29(3) .
C80 O1W 1.23(2) 2_665
O1W O1W 1.13(2) 2_665
O1W C80 1.23(2) 2_665
O2W C76 0.71(3) 2_665
O2W C77 1.32(3) 2_665
O2W N14 1.67(3) 2_665
OW1 OW1 1.09(5) 2_665
OW2 C77 1.38(3) 2_665
OW2 C78 1.57(3) 2_665
