#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/35/2213567.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213567
loop_
_publ_author_name
'Guo, Ming-Lin'
'Guo, Chen-Hu'
'Li, Hui-Zhen'
'Chang, Hong'
_publ_section_title
;
 Tetrakis(benzyltriethylammonium) octamolybdate
;
_journal_coeditor_code           SJ2287
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1456
_journal_page_last               m1457
_journal_paper_doi               10.1107/S1600536807018351
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C13 H22 N)4 [Mo8 O26]'
_chemical_formula_moiety         '4(C13 H22 N +), Mo8 O26 4-'
_chemical_formula_sum            'C52 H88 Mo8 N4 O26'
_chemical_formula_weight         1952.78
_chemical_name_systematic
;
Tetrakis(benzyltriethylammonium) octamolybdate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.608(5)
_cell_length_b                   18.064(4)
_cell_length_c                   17.097(3)
_cell_measurement_reflns_used    11210
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.8644
_cell_measurement_theta_min      1.4645
_cell_volume                     6727(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50289
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11863
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+8.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                8783
_reflns_number_total             11863
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2287.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213567
_cod_database_fobs_code          2213567
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mo Mo1 0.56189(5) 0.44651(5) 0.16037(6) 0.0529(2) Uani d . 1
Mo Mo2 0.54754(5) 0.58013(5) 0.03087(6) 0.0515(2) Uani d . 1
Mo Mo3 0.59708(5) 0.40315(5) -0.01661(6) 0.0538(2) Uani d . 1
Mo Mo4 0.58509(5) 0.53700(5) -0.14789(6) 0.0551(3) Uani d . 1
Mo Mo5 1.01867(5) 0.59332(6) 0.52890(6) 0.0596(3) Uani d . 1
Mo Mo6 1.05392(5) 0.47011(6) 0.67075(6) 0.0580(3) Uani d . 1
Mo Mo7 0.86154(5) 0.61037(6) 0.43350(7) 0.0657(3) Uani d . 1
Mo Mo8 0.89988(5) 0.48503(6) 0.57679(7) 0.0639(3) Uani d . 1
O O1 0.5826(3) 0.5119(4) 0.2340(4) 0.0604(19) Uani d . 1
O O2 0.5980(3) 0.4951(4) 0.0797(4) 0.0503(17) Uani d . 1
O O3 0.6375(3) 0.4779(4) -0.0630(4) 0.0539(18) Uani d . 1
O O4 0.6583(3) 0.3641(4) 0.0507(4) 0.0582(19) Uani d . 1
O O5 0.5665(3) 0.4697(4) -0.2209(4) 0.0592(19) Uani d . 1
O O6 0.5674(3) 0.6422(4) 0.1079(4) 0.0580(19) Uani d . 1
O O7 0.6122(3) 0.3764(4) 0.1933(4) 0.0573(19) Uani d . 1
O O8 0.4826(3) 0.5142(4) 0.0714(4) 0.0501(17) Uani d . 1
O O9 0.5779(3) 0.3422(4) -0.0951(4) 0.0549(18) Uani d . 1
O O10 0.6372(3) 0.5929(4) -0.1761(4) 0.063(2) Uani d . 1
O O11 0.5303(3) 0.3804(3) 0.0350(4) 0.0505(17) Uani d . 1
O O12 0.4897(3) 0.4062(4) 0.1791(4) 0.0535(18) Uani d . 1
O O13 0.5919(3) 0.6074(4) -0.0340(4) 0.0542(18) Uani d . 1
O O14 0.9937(3) 0.5488(4) 0.6210(4) 0.062(2) Uani d . 1
O O15 1.0765(4) 0.6478(4) 0.5779(5) 0.064(2) Uani d . 1
O O16 0.8417(4) 0.4290(5) 0.5273(5) 0.082(3) Uani d . 1
O O17 1.1122(4) 0.5291(4) 0.7184(5) 0.069(2) Uani d . 1
O O18 0.8692(4) 0.5800(4) 0.5449(4) 0.064(2) Uani d . 1
O O19 1.0259(4) 0.4401(4) 0.7480(5) 0.075(2) Uani d . 1
O O20 0.8310(4) 0.6964(5) 0.4285(5) 0.078(2) Uani d . 1
O O21 0.9553(4) 0.6548(4) 0.4992(4) 0.062(2) Uani d . 1
O O22 1.0992(4) 0.3865(4) 0.6537(5) 0.068(2) Uani d . 1
O O23 0.8006(4) 0.5544(5) 0.3875(5) 0.079(2) Uani d . 1
O O24 1.0311(4) 0.5860(4) 0.4200(4) 0.062(2) Uani d . 1
O O25 1.0628(4) 0.4897(4) 0.5387(5) 0.065(2) Uani d . 1
O O26 0.8971(4) 0.4826(4) 0.6753(5) 0.073(2) Uani d . 1
N N1 0.7180(4) 0.2127(5) 0.8806(5) 0.056(2) Uani d . 1
C C1 0.7560(5) 0.3185(7) 0.7358(7) 0.062(3) Uani d . 1
H H1 0.7620 0.2724 0.7148 0.074 Uiso calc R 1
C C2 0.7852(5) 0.3788(7) 0.7155(7) 0.065(3) Uani d . 1
H H2 0.8115 0.3731 0.6824 0.078 Uiso calc R 1
C C3 0.7757(5) 0.4484(7) 0.7439(7) 0.064(3) Uani d . 1
H H3 0.7954 0.4897 0.7302 0.077 Uiso calc R 1
C C4 0.7364(5) 0.4552(6) 0.7929(7) 0.062(3) Uani d . 1
H H4 0.7291 0.5017 0.8118 0.074 Uiso calc R 1
C C5 0.7076(5) 0.3931(6) 0.8144(7) 0.060(3) Uani d . 1
H H5 0.6813 0.3986 0.8477 0.072 Uiso calc R 1
C C6 0.7176(5) 0.3238(6) 0.7870(7) 0.055(3) Uani d . 1
C C7 0.6846(5) 0.2561(6) 0.8050(6) 0.053(3) Uani d . 1
H H7A 0.6772 0.2232 0.7585 0.064 Uiso calc R 1
H H7B 0.6449 0.2713 0.8111 0.064 Uiso calc R 1
C C8 0.7806(5) 0.1864(7) 0.8745(7) 0.066(3) Uani d . 1
H H8A 0.8028 0.1653 0.9262 0.079 Uiso calc R 1
H H8B 0.8037 0.2288 0.8641 0.079 Uiso calc R 1
C C9 0.7770(6) 0.1287(7) 0.8076(7) 0.068(3) Uani d . 1
H H9A 0.7658 0.0816 0.8252 0.103 Uiso calc R 1
H H9B 0.8163 0.1247 0.7964 0.103 Uiso calc R 1
H H9C 0.7468 0.1437 0.7592 0.103 Uiso calc R 1
C C10 0.6798(6) 0.1457(6) 0.8898(8) 0.066(3) Uani d . 1
H H10A 0.7038 0.1146 0.9330 0.080 Uiso calc R 1
H H10B 0.6709 0.1171 0.8399 0.080 Uiso calc R 1
C C11 0.6190(6) 0.1653(7) 0.9087(9) 0.083(4) Uani d . 1
H H11A 0.6274 0.1860 0.9622 0.125 Uiso calc R 1
H H11B 0.5946 0.1214 0.9058 0.125 Uiso calc R 1
H H11C 0.5971 0.2008 0.8698 0.125 Uiso calc R 1
C C12 0.7293(6) 0.2634(6) 0.9527(7) 0.060(3) Uani d . 1
H H12A 0.6908 0.2876 0.9522 0.072 Uiso calc R 1
H H12B 0.7577 0.3017 0.9462 0.072 Uiso calc R 1
C C13 0.7545(6) 0.2283(7) 1.0353(7) 0.072(3) Uani d . 1
H H13A 0.7283 0.1883 1.0417 0.108 Uiso calc R 1
H H13B 0.7563 0.2646 1.0768 0.108 Uiso calc R 1
H H13C 0.7950 0.2096 1.0396 0.108 Uiso calc R 1
N N2 0.7787(4) 0.9129(5) 0.5839(5) 0.059(2) Uani d . 1
C C14 0.7592(5) 0.7746(7) 0.7127(7) 0.066(3) Uani d . 1
H H14 0.7639 0.8119 0.7515 0.079 Uiso calc R 1
C C15 0.7270(6) 0.7108(8) 0.7218(9) 0.084(4) Uani d . 1
H H15 0.7088 0.7068 0.7644 0.101 Uiso calc R 1
C C16 0.7224(6) 0.6529(7) 0.6666(9) 0.081(4) Uani d . 1
H H16 0.7021 0.6095 0.6729 0.097 Uiso calc R 1
C C17 0.7482(6) 0.6608(8) 0.6025(8) 0.078(4) Uani d . 1
H H17 0.7455 0.6222 0.5657 0.094 Uiso calc R 1
C C18 0.7780(6) 0.7254(7) 0.5924(7) 0.069(3) Uani d . 1
H H18 0.7942 0.7301 0.5481 0.083 Uiso calc R 1
C C19 0.7843(6) 0.7843(7) 0.6479(7) 0.071(3) Uani d . 1
C C20 0.8178(6) 0.8533(6) 0.6373(8) 0.069(3) Uani d . 1
H H20A 0.8510 0.8400 0.6140 0.082 Uiso calc R 1
H H20B 0.8361 0.8743 0.6905 0.082 Uiso calc R 1
C C21 0.7529(6) 0.8885(7) 0.4962(7) 0.068(3) Uani d . 1
H H21A 0.7247 0.9262 0.4678 0.082 Uiso calc R 1
H H21B 0.7296 0.8433 0.4956 0.082 Uiso calc R 1
C C22 0.8016(6) 0.8747(8) 0.4493(8) 0.081(4) Uani d . 1
H H22A 0.8272 0.9177 0.4531 0.122 Uiso calc R 1
H H22B 0.7814 0.8649 0.3933 0.122 Uiso calc R 1
H H22C 0.8264 0.8329 0.4723 0.122 Uiso calc R 1
C C23 0.8199(6) 0.9804(7) 0.5888(7) 0.069(3) Uani d . 1
H H23A 0.8341 0.9954 0.6453 0.082 Uiso calc R 1
H H23B 0.8557 0.9657 0.5716 0.082 Uiso calc R 1
C C24 0.7915(6) 1.0469(7) 0.5394(8) 0.082(4) Uani d . 1
H H24A 0.7809 1.0345 0.4827 0.123 Uiso calc R 1
H H24B 0.8203 1.0871 0.5496 0.123 Uiso calc R 1
H H24C 0.7551 1.0613 0.5543 0.123 Uiso calc R 1
C C25 0.7233(5) 0.9319(7) 0.6148(7) 0.063(3) Uani d . 1
H H25A 0.6965 0.9640 0.5753 0.075 Uiso calc R 1
H H25B 0.7010 0.8866 0.6174 0.075 Uiso calc R 1
C C26 0.7370(6) 0.9693(7) 0.6969(7) 0.077(4) Uani d . 1
H H26A 0.7724 0.9468 0.7328 0.115 Uiso calc R 1
H H26B 0.7024 0.9639 0.7189 0.115 Uiso calc R 1
H H26C 0.7448 1.0209 0.6909 0.115 Uiso calc R 1
N N3 0.5509(4) 0.6765(5) 0.3595(5) 0.057(2) Uani d . 1
C C27 0.6186(6) 0.5264(6) 0.4861(7) 0.064(3) Uani d . 1
H H27 0.6398 0.5173 0.4474 0.077 Uiso calc R 1
C C28 0.6399(6) 0.4942(6) 0.5636(8) 0.072(3) Uani d . 1
H H28 0.6740 0.4633 0.5763 0.086 Uiso calc R 1
C C29 0.6076(6) 0.5105(7) 0.6207(8) 0.075(4) Uani d . 1
H H29 0.6207 0.4901 0.6724 0.090 Uiso calc R 1
C C30 0.5579(6) 0.5551(7) 0.6024(7) 0.068(3) Uani d . 1
H H30 0.5376 0.5655 0.6418 0.082 Uiso calc R 1
C C31 0.5368(6) 0.5853(7) 0.5256(7) 0.067(3) Uani d . 1
H H31 0.5022 0.6154 0.5135 0.080 Uiso calc R 1
C C32 0.5673(6) 0.5709(6) 0.4661(7) 0.060(3) Uani d . 1
C C33 0.5445(6) 0.5960(6) 0.3787(6) 0.059(3) Uani d . 1
H H33A 0.5659 0.5672 0.3469 0.071 Uiso calc R 1
H H33B 0.5013 0.5832 0.3597 0.071 Uiso calc R 1
C C34 0.6175(6) 0.7015(7) 0.3929(7) 0.069(3) Uani d . 1
H H34A 0.6197 0.7544 0.3845 0.083 Uiso calc R 1
H H34B 0.6299 0.6927 0.4510 0.083 Uiso calc R 1
C C35 0.6629(6) 0.6630(7) 0.3549(8) 0.076(4) Uani d . 1
H H35A 0.6613 0.6105 0.3630 0.114 Uiso calc R 1
H H35B 0.7036 0.6806 0.3799 0.114 Uiso calc R 1
H H35C 0.6524 0.6735 0.2978 0.114 Uiso calc R 1
C C36 0.5300(6) 0.6809(6) 0.2675(7) 0.066(3) Uani d . 1
H H36A 0.4876 0.6647 0.2496 0.079 Uiso calc R 1
H H36B 0.5543 0.6466 0.2455 0.079 Uiso calc R 1
C C37 0.5348(6) 0.7582(6) 0.2317(7) 0.070(3) Uani d . 1
H H37A 0.5180 0.7945 0.2607 0.105 Uiso calc R 1
H H37B 0.5124 0.7588 0.1754 0.105 Uiso calc R 1
H H37C 0.5772 0.7695 0.2367 0.105 Uiso calc R 1
C C38 0.5121(6) 0.7261(7) 0.3982(7) 0.069(3) Uani d . 1
H H38A 0.5271 0.7216 0.4567 0.083 Uiso calc R 1
H H38B 0.5181 0.7770 0.3842 0.083 Uiso calc R 1
C C39 0.4447(6) 0.7103(7) 0.3744(8) 0.072(3) Uani d . 1
H H39A 0.4300 0.7088 0.3163 0.108 Uiso calc R 1
H H39B 0.4236 0.7485 0.3952 0.108 Uiso calc R 1
H H39C 0.4373 0.6634 0.3965 0.108 Uiso calc R 1
N N4 -0.0084(5) 0.8058(6) 0.3114(6) 0.0695(18) Uani d U 1
C C40 -0.0182(7) 0.8699(9) 0.4980(9) 0.095(5) Uani d . 1
H H40 -0.0597 0.8717 0.4707 0.115 Uiso calc R 1
C C41 0.0038(7) 0.9119(9) 0.5664(9) 0.093(5) Uani d . 1
H H41 -0.0225 0.9440 0.5832 0.111 Uiso calc R 1
C C42 0.0637(7) 0.9070(8) 0.6102(9) 0.088(4) Uani d . 1
H H42 0.0778 0.9329 0.6587 0.106 Uiso calc R 1
C C43 0.1027(7) 0.8634(8) 0.5814(8) 0.089(4) Uani d . 1
H H43 0.1440 0.8610 0.6096 0.107 Uiso calc R 1
C C44 0.0812(7) 0.8226(8) 0.5105(8) 0.084(4) Uani d . 1
H H44 0.1085 0.7937 0.4915 0.100 Uiso calc R 1
C C45 0.0213(6) 0.8244(7) 0.4687(7) 0.068(3) Uani d . 1
C C46 -0.0047(6) 0.7750(7) 0.3945(7) 0.069(2) Uani d U 1
H H46A 0.0201 0.7304 0.4013 0.083 Uiso calc R 1
H H46B -0.0458 0.7602 0.3954 0.083 Uiso calc R 1
C C47 0.0539(6) 0.8279(7) 0.3035(8) 0.077(2) Uani d U 1
H H47A 0.0723 0.8622 0.3467 0.092 Uiso calc R 1
H H47B 0.0489 0.8535 0.2522 0.092 Uiso calc R 1
C C48 0.0979(7) 0.7617(8) 0.3071(9) 0.096(4) Uani d U 1
H H48A 0.0993 0.7325 0.3545 0.145 Uiso calc R 1
H H48B 0.1383 0.7798 0.3096 0.145 Uiso calc R 1
H H48C 0.0835 0.7317 0.2594 0.145 Uiso calc R 1
C C49 -0.0362(6) 0.7461(7) 0.2506(7) 0.075(3) Uani d U 1
H H49A -0.0108 0.7021 0.2632 0.090 Uiso calc R 1
H H49B -0.0764 0.7337 0.2567 0.090 Uiso calc R 1
C C50 -0.0427(6) 0.7669(7) 0.1634(7) 0.079(4) Uani d . 1
H H50A -0.0713 0.8070 0.1483 0.118 Uiso calc R 1
H H50B -0.0573 0.7250 0.1291 0.118 Uiso calc R 1
H H50C -0.0035 0.7819 0.1571 0.118 Uiso calc R 1
C C51 -0.0456(6) 0.8748(7) 0.2956(8) 0.073(3) Uani d U 1
H H51A -0.0414 0.8964 0.2454 0.088 Uiso calc R 1
H H51B -0.0284 0.9097 0.3388 0.088 Uiso calc R 1
C C52 -0.1146(6) 0.8662(9) 0.2889(9) 0.095(5) Uani d . 1
H H52A -0.1342 0.8405 0.2396 0.143 Uiso calc R 1
H H52B -0.1328 0.9143 0.2884 0.143 Uiso calc R 1
H H52C -0.1197 0.8385 0.3345 0.143 Uiso calc R 1
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'
Mo Mo -1.6832 0.6857 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O7 Mo1 O1 . . 104.2(4)
O7 Mo1 O12 . . 100.9(3)
O1 Mo1 O12 . . 102.8(3)
O7 Mo1 O2 . . 101.4(3)
O1 Mo1 O2 . . 97.1(3)
O12 Mo1 O2 . . 145.3(3)
O7 Mo1 O8 . . 158.2(3)
O1 Mo1 O8 . . 97.4(3)
O12 Mo1 O8 . . 76.5(3)
O2 Mo1 O8 . . 72.9(2)
O7 Mo1 O11 . . 86.4(3)
O1 Mo1 O11 . . 165.8(3)
O12 Mo1 O11 . . 84.0(3)
O2 Mo1 O11 . . 71.2(2)
O8 Mo1 O11 . . 71.8(2)
O6 Mo2 O13 . . 103.2(3)
O6 Mo2 O11 . 3_665 102.5(3)
O13 Mo2 O11 . 3_665 96.5(3)
O6 Mo2 O2 . . 100.7(3)
O13 Mo2 O2 . . 97.1(3)
O11 Mo2 O2 3_665 . 149.6(3)
O6 Mo2 O8 . . 100.2(3)
O13 Mo2 O8 . . 156.6(3)
O11 Mo2 O8 3_665 . 78.5(3)
O2 Mo2 O8 . . 78.3(3)
O6 Mo2 O8 . 3_665 175.8(3)
O13 Mo2 O8 . 3_665 80.6(3)
O11 Mo2 O8 3_665 3_665 78.6(3)
O2 Mo2 O8 . 3_665 76.9(3)
O8 Mo2 O8 . 3_665 75.9(3)
O4 Mo3 O9 . . 104.8(3)
O4 Mo3 O3 . . 100.4(3)
O9 Mo3 O3 . . 100.3(3)
O4 Mo3 O11 . . 101.1(3)
O9 Mo3 O11 . . 98.8(3)
O3 Mo3 O11 . . 146.4(3)
O4 Mo3 O8 . 3_665 159.9(3)
O9 Mo3 O8 . 3_665 95.2(3)
O3 Mo3 O8 . 3_665 77.6(3)
O11 Mo3 O8 . 3_665 73.4(2)
O4 Mo3 O2 . . 88.1(3)
O9 Mo3 O2 . . 165.8(3)
O3 Mo3 O2 . . 82.9(3)
O11 Mo3 O2 . . 72.4(2)
O8 Mo3 O2 3_665 . 71.8(2)
O5 Mo4 O10 . . 105.4(4)
O5 Mo4 O12 . 3_665 98.7(3)
O10 Mo4 O12 . 3_665 103.1(3)
O5 Mo4 O3 . . 97.8(3)
O10 Mo4 O3 . . 102.0(3)
O12 Mo4 O3 3_665 . 144.9(3)
O5 Mo4 O13 . . 163.6(3)
O10 Mo4 O13 . . 91.0(3)
O12 Mo4 O13 3_665 . 78.1(3)
O3 Mo4 O13 . . 77.3(3)
O5 Mo4 O8 . 3_665 93.1(3)
O10 Mo4 O8 . 3_665 161.4(3)
O12 Mo4 O8 3_665 3_665 73.8(2)
O3 Mo4 O8 . 3_665 74.6(3)
O13 Mo4 O8 . 3_665 70.5(2)
O15 Mo5 O21 . . 103.8(4)
O15 Mo5 O24 . . 102.9(3)
O21 Mo5 O24 . . 94.6(3)
O15 Mo5 O14 . . 101.1(3)
O21 Mo5 O14 . . 95.9(3)
O24 Mo5 O14 . . 150.7(3)
O15 Mo5 O25 . . 101.1(3)
O21 Mo5 O25 . . 155.1(3)
O24 Mo5 O25 . . 80.2(3)
O14 Mo5 O25 . . 78.8(3)
O15 Mo5 O25 . 3_766 177.6(3)
O21 Mo5 O25 . 3_766 78.4(3)
O24 Mo5 O25 . 3_766 77.8(3)
O14 Mo5 O25 . 3_766 77.6(3)
O25 Mo5 O25 . 3_766 76.7(3)
O19 Mo6 O17 . . 103.1(4)
O19 Mo6 O22 . . 101.3(4)
O17 Mo6 O22 . . 101.0(4)
O19 Mo6 O14 . . 101.8(4)
O17 Mo6 O14 . . 96.3(3)
O22 Mo6 O14 . . 147.1(3)
O19 Mo6 O25 . . 160.3(4)
O17 Mo6 O25 . . 96.3(3)
O22 Mo6 O25 . . 77.4(3)
O14 Mo6 O25 . . 73.0(3)
O19 Mo6 O24 . 3_766 88.1(3)
O17 Mo6 O24 . 3_766 165.1(3)
O22 Mo6 O24 . 3_766 86.2(3)
O14 Mo6 O24 . 3_766 71.5(3)
O25 Mo6 O24 . 3_766 72.3(3)
O20 Mo7 O23 . . 104.5(4)
O20 Mo7 O22 . 3_766 101.6(4)
O23 Mo7 O22 . 3_766 98.2(4)
O20 Mo7 O18 . . 103.7(3)
O23 Mo7 O18 . . 97.6(4)
O22 Mo7 O18 3_766 . 145.7(3)
O20 Mo7 O21 . . 90.9(4)
O23 Mo7 O21 . . 164.6(4)
O22 Mo7 O21 3_766 . 79.0(3)
O18 Mo7 O21 . . 77.8(3)
O20 Mo7 O25 . 3_766 160.5(4)
O23 Mo7 O25 . 3_766 95.0(4)
O22 Mo7 O25 3_766 3_766 74.3(3)
O18 Mo7 O25 . 3_766 74.1(3)
O21 Mo7 O25 . 3_766 69.6(3)
O16 Mo8 O26 . . 104.4(4)
O16 Mo8 O18 . . 103.0(4)
O26 Mo8 O18 . . 101.7(4)
O16 Mo8 O24 . 3_766 97.2(4)
O26 Mo8 O24 . 3_766 101.0(3)
O18 Mo8 O24 . 3_766 144.7(3)
O16 Mo8 O14 . . 164.7(3)
O26 Mo8 O14 . . 88.0(3)
O18 Mo8 O14 . . 82.9(3)
O24 Mo8 O14 3_766 . 71.2(3)
O16 Mo8 O25 . 3_766 95.8(3)
O26 Mo8 O25 . 3_766 159.6(3)
O18 Mo8 O25 . 3_766 76.7(3)
O24 Mo8 O25 3_766 3_766 72.6(3)
O14 Mo8 O25 . 3_766 71.6(3)
Mo2 O2 Mo1 . . 110.0(3)
Mo2 O2 Mo3 . . 111.2(3)
Mo1 O2 Mo3 . . 104.4(3)
Mo3 O3 Mo4 . . 115.9(4)
Mo2 O8 Mo3 . 3_665 92.1(2)
Mo2 O8 Mo1 . . 91.6(2)
Mo3 O8 Mo1 3_665 . 164.2(3)
Mo2 O8 Mo2 . 3_665 104.1(3)
Mo3 O8 Mo2 3_665 3_665 97.1(3)
Mo1 O8 Mo2 . 3_665 96.9(2)
Mo2 O8 Mo4 . 3_665 164.5(3)
Mo3 O8 Mo4 3_665 3_665 86.0(2)
Mo1 O8 Mo4 . 3_665 86.3(2)
Mo2 O8 Mo4 3_665 3_665 91.4(2)
Mo2 O11 Mo3 3_665 . 110.1(3)
Mo2 O11 Mo1 3_665 . 110.0(3)
Mo3 O11 Mo1 . . 102.4(3)
Mo1 O12 Mo4 . 3_665 118.7(3)
Mo2 O13 Mo4 . . 117.5(3)
Mo5 O14 Mo6 . . 108.7(3)
Mo5 O14 Mo8 . . 111.6(3)
Mo6 O14 Mo8 . . 104.0(3)
Mo8 O18 Mo7 . . 118.2(4)
Mo5 O21 Mo7 . . 119.8(4)
Mo6 O22 Mo7 . 3_766 118.5(4)
Mo5 O24 Mo8 . 3_766 108.9(3)
Mo5 O24 Mo6 . 3_766 110.9(3)
Mo8 O24 Mo6 3_766 3_766 103.5(3)
Mo5 O25 Mo6 . . 92.8(3)
Mo5 O25 Mo8 . 3_766 91.7(3)
Mo6 O25 Mo8 . 3_766 164.5(4)
Mo5 O25 Mo5 . 3_766 103.3(3)
Mo6 O25 Mo5 . 3_766 96.6(3)
Mo8 O25 Mo5 3_766 3_766 96.7(3)
Mo5 O25 Mo7 . 3_766 164.5(4)
Mo6 O25 Mo7 . 3_766 86.4(2)
Mo8 O25 Mo7 3_766 3_766 85.3(2)
Mo5 O25 Mo7 3_766 3_766 92.2(3)
C12 N1 C10 . . 112.1(9)
C12 N1 C8 . . 106.9(9)
C10 N1 C8 . . 108.9(9)
C12 N1 C7 . . 108.6(8)
C10 N1 C7 . . 109.2(8)
C8 N1 C7 . . 111.1(8)
C2 C1 C6 . . 122.0(11)
C2 C1 H1 . . 119.0
C6 C1 H1 . . 119.0
C1 C2 C3 . . 120.4(11)
C1 C2 H2 . . 119.8
C3 C2 H2 . . 119.8
C4 C3 C2 . . 118.6(11)
C4 C3 H3 . . 120.7
C2 C3 H3 . . 120.7
C3 C4 C5 . . 120.7(11)
C3 C4 H4 . . 119.6
C5 C4 H4 . . 119.6
C6 C5 C4 . . 120.7(11)
C6 C5 H5 . . 119.7
C4 C5 H5 . . 119.7
C5 C6 C1 . . 117.6(11)
C5 C6 C7 . . 122.2(10)
C1 C6 C7 . . 120.0(10)
C6 C7 N1 . . 115.4(9)
C6 C7 H7A . . 108.4
N1 C7 H7A . . 108.4
C6 C7 H7B . . 108.4
N1 C7 H7B . . 108.4
H7A C7 H7B . . 107.5
N1 C8 C9 . . 113.6(10)
N1 C8 H8A . . 108.9
C9 C8 H8A . . 108.9
N1 C8 H8B . . 108.9
C9 C8 H8B . . 108.9
H8A C8 H8B . . 107.7
C8 C9 H9A . . 109.5
C8 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C8 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
N1 C10 C11 . . 113.8(9)
N1 C10 H10A . . 108.8
C11 C10 H10A . . 108.8
N1 C10 H10B . . 108.8
C11 C10 H10B . . 108.8
H10A C10 H10B . . 107.7
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
N1 C12 C13 . . 116.6(9)
N1 C12 H12A . . 108.1
C13 C12 H12A . . 108.1
N1 C12 H12B . . 108.1
C13 C12 H12B . . 108.1
H12A C12 H12B . . 107.3
C12 C13 H13A . . 109.5
C12 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C12 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C21 N2 C25 . . 105.9(9)
C21 N2 C23 . . 110.7(9)
C25 N2 C23 . . 110.4(9)
C21 N2 C20 . . 113.0(9)
C25 N2 C20 . . 110.5(9)
C23 N2 C20 . . 106.5(9)
C19 C14 C15 . . 122.1(12)
C19 C14 H14 . . 119.0
C15 C14 H14 . . 119.0
C16 C15 C14 . . 119.5(13)
C16 C15 H15 . . 120.3
C14 C15 H15 . . 120.3
C17 C16 C15 . . 119.3(13)
C17 C16 H16 . . 120.3
C15 C16 H16 . . 120.3
C16 C17 C18 . . 120.7(13)
C16 C17 H17 . . 119.7
C18 C17 H17 . . 119.7
C17 C18 C19 . . 121.2(13)
C17 C18 H18 . . 119.4
C19 C18 H18 . . 119.4
C14 C19 C18 . . 117.1(12)
C14 C19 C20 . . 122.1(12)
C18 C19 C20 . . 120.8(12)
C19 C20 N2 . . 115.3(10)
C19 C20 H20A . . 108.4
N2 C20 H20A . . 108.4
C19 C20 H20B . . 108.4
N2 C20 H20B . . 108.4
H20A C20 H20B . . 107.5
N2 C21 C22 . . 114.9(10)
N2 C21 H21A . . 108.5
C22 C21 H21A . . 108.5
N2 C21 H21B . . 108.5
C22 C21 H21B . . 108.5
H21A C21 H21B . . 107.5
C21 C22 H22A . . 109.5
C21 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C21 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
C24 C23 N2 . . 116.4(10)
C24 C23 H23A . . 108.2
N2 C23 H23A . . 108.2
C24 C23 H23B . . 108.2
N2 C23 H23B . . 108.2
H23A C23 H23B . . 107.4
C23 C24 H24A . . 109.5
C23 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C23 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C26 C25 N2 . . 116.1(10)
C26 C25 H25A . . 108.3
N2 C25 H25A . . 108.3
C26 C25 H25B . . 108.3
N2 C25 H25B . . 108.3
H25A C25 H25B . . 107.4
C25 C26 H26A . . 109.5
C25 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
C25 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
C33 N3 C36 . . 104.7(8)
C33 N3 C38 . . 111.9(8)
C36 N3 C38 . . 111.3(9)
C33 N3 C34 . . 110.3(9)
C36 N3 C34 . . 111.9(9)
C38 N3 C34 . . 106.8(9)
C32 C27 C28 . . 121.8(12)
C32 C27 H27 . . 119.1
C28 C27 H27 . . 119.1
C29 C28 C27 . . 117.4(12)
C29 C28 H28 . . 121.3
C27 C28 H28 . . 121.3
C30 C29 C28 . . 121.5(13)
C30 C29 H29 . . 119.2
C28 C29 H29 . . 119.2
C29 C30 C31 . . 120.5(12)
C29 C30 H30 . . 119.7
C31 C30 H30 . . 119.7
C30 C31 C32 . . 120.4(12)
C30 C31 H31 . . 119.8
C32 C31 H31 . . 119.8
C27 C32 C31 . . 118.4(11)
C27 C32 C33 . . 117.4(11)
C31 C32 C33 . . 124.0(11)
N3 C33 C32 . . 118.4(9)
N3 C33 H33A . . 107.7
C32 C33 H33A . . 107.7
N3 C33 H33B . . 107.7
C32 C33 H33B . . 107.7
H33A C33 H33B . . 107.1
C35 C34 N3 . . 114.5(10)
C35 C34 H34A . . 108.6
N3 C34 H34A . . 108.6
C35 C34 H34B . . 108.6
N3 C34 H34B . . 108.6
H34A C34 H34B . . 107.6
C34 C35 H35A . . 109.5
C34 C35 H35B . . 109.5
H35A C35 H35B . . 109.5
C34 C35 H35C . . 109.5
H35A C35 H35C . . 109.5
H35B C35 H35C . . 109.5
N3 C36 C37 . . 115.0(9)
N3 C36 H36A . . 108.5
C37 C36 H36A . . 108.5
N3 C36 H36B . . 108.5
C37 C36 H36B . . 108.5
H36A C36 H36B . . 107.5
C36 C37 H37A . . 109.5
C36 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
C36 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
C39 C38 N3 . . 115.7(10)
C39 C38 H38A . . 108.4
N3 C38 H38A . . 108.4
C39 C38 H38B . . 108.4
N3 C38 H38B . . 108.4
H38A C38 H38B . . 107.4
C38 C39 H39A . . 109.5
C38 C39 H39B . . 109.5
H39A C39 H39B . . 109.5
C38 C39 H39C . . 109.5
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
C51 N4 C47 . . 105.0(9)
C51 N4 C46 . . 111.6(9)
C47 N4 C46 . . 111.5(10)
C51 N4 C49 . . 111.2(10)
C47 N4 C49 . . 110.6(10)
C46 N4 C49 . . 107.0(9)
C41 C40 C45 . . 120.7(14)
C41 C40 H40 . . 119.7
C45 C40 H40 . . 119.7
C42 C41 C40 . . 120.8(14)
C42 C41 H41 . . 119.6
C40 C41 H41 . . 119.6
C41 C42 C43 . . 118.7(14)
C41 C42 H42 . . 120.6
C43 C42 H42 . . 120.6
C42 C43 C44 . . 120.7(15)
C42 C43 H43 . . 119.6
C44 C43 H43 . . 119.6
C45 C44 C43 . . 120.9(13)
C45 C44 H44 . . 119.5
C43 C44 H44 . . 119.5
C44 C45 C40 . . 118.0(13)
C44 C45 C46 . . 122.0(13)
C40 C45 C46 . . 119.9(13)
N4 C46 C45 . . 118.4(10)
N4 C46 H46A . . 107.7
C45 C46 H46A . . 107.7
N4 C46 H46B . . 107.7
C45 C46 H46B . . 107.7
H46A C46 H46B . . 107.1
N4 C47 C48 . . 113.6(11)
N4 C47 H47A . . 108.8
C48 C47 H47A . . 108.8
N4 C47 H47B . . 108.8
C48 C47 H47B . . 108.8
H47A C47 H47B . . 107.7
C47 C48 H48A . . 109.5
C47 C48 H48B . . 109.5
H48A C48 H48B . . 109.5
C47 C48 H48C . . 109.5
H48A C48 H48C . . 109.5
H48B C48 H48C . . 109.5
C50 C49 N4 . . 114.6(10)
C50 C49 H49A . . 108.6
N4 C49 H49A . . 108.6
C50 C49 H49B . . 108.6
N4 C49 H49B . . 108.6
H49A C49 H49B . . 107.6
C49 C50 H50A . . 109.5
C49 C50 H50B . . 109.5
H50A C50 H50B . . 109.5
C49 C50 H50C . . 109.5
H50A C50 H50C . . 109.5
H50B C50 H50C . . 109.5
N4 C51 C52 . . 116.2(11)
N4 C51 H51A . . 108.2
C52 C51 H51A . . 108.2
N4 C51 H51B . . 108.2
C52 C51 H51B . . 108.2
H51A C51 H51B . . 107.4
C51 C52 H52A . . 109.5
C51 C52 H52B . . 109.5
H52A C52 H52B . . 109.5
C51 C52 H52C . . 109.5
H52A C52 H52C . . 109.5
H52B C52 H52C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O7 . 1.694(7) y
Mo1 O1 . 1.698(7) y
Mo3 O4 . 1.698(7) y
Mo3 O9 . 1.700(7) y
Mo4 O5 . 1.712(7) y
Mo4 O10 . 1.715(7) y
Mo2 O6 . 1.696(7) y
Mo1 O12 . 1.891(7) y
Mo2 O13 . 1.754(7) y
Mo3 O3 . 1.917(7) y
Mo4 O12 3_665 1.927(7) y
Mo4 O3 . 1.930(7) y
Mo4 O13 . 2.295(7) y
Mo2 O11 3_665 1.951(7) y
Mo3 O11 . 1.986(7) y
Mo1 O11 . 2.389(7) y
Mo1 O2 . 1.984(6) y
Mo2 O2 . 1.961(7) y
Mo3 O2 . 2.335(7) y
Mo1 O8 . 2.358(7) y
Mo2 O8 . 2.145(6) y
Mo2 O8 3_665 2.406(7) y
Mo3 O8 3_665 2.334(7) y
Mo4 O8 3_665 2.445(6) y
Mo5 O15 . 1.671(8) y
Mo6 O19 . 1.700(7) y
Mo6 O17 . 1.720(8) y
Mo7 O20 . 1.694(8) y
Mo7 O23 . 1.720(8) y
Mo8 O16 . 1.695(9) y
Mo8 O26 . 1.704(8) y
Mo5 O21 . 1.775(8) y
Mo6 O22 . 1.889(8) y
Mo7 O22 3_766 1.930(8) y
Mo7 O18 . 1.944(7) y
Mo7 O21 . 2.264(8) y
Mo8 O18 . 1.875(8) y
Mo5 O14 . 1.981(7) y
Mo6 O14 . 1.994(7) y
Mo8 O14 . 2.353(8) y
Mo5 O24 . 1.961(7) y
Mo6 O24 3_766 2.351(8) y
Mo8 O24 3_766 2.011(8) y
Mo5 O25 . 2.106(7) y
Mo5 O25 3_766 2.415(8) y
Mo6 O25 . 2.347(7) y
Mo7 O25 3_766 2.446(8) y
Mo8 O25 3_766 2.389(7) y
N1 C12 . 1.503(13) ?
N1 C10 . 1.521(13) ?
N1 C8 . 1.522(14) ?
N1 C7 . 1.527(12) ?
C1 C2 . 1.366(15) ?
C1 C6 . 1.392(14) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.384(16) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.382(15) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.395(15) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.378(15) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.507(14) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.534(15) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 C11 . 1.534(16) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C13 . 1.513(15) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
N2 C21 . 1.521(13) ?
N2 C25 . 1.522(13) ?
N2 C23 . 1.523(14) ?
N2 C20 . 1.531(13) ?
C14 C19 . 1.385(16) ?
C14 C15 . 1.394(17) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.393(18) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.381(17) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.382(17) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.407(16) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.496(16) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.546(15) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C24 . 1.510(16) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 C26 . 1.513(15) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
N3 C33 . 1.506(12) ?
N3 C36 . 1.519(13) ?
N3 C38 . 1.523(13) ?
N3 C34 . 1.529(14) ?
C27 C32 . 1.377(16) ?
C27 C28 . 1.408(16) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.397(17) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.350(17) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.384(15) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.397(15) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.514(14) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 C35 . 1.522(16) ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 H35A . 0.9600 ?
C35 H35B . 0.9600 ?
C35 H35C . 0.9600 ?
C36 C37 . 1.540(15) ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
C38 C39 . 1.494(16) ?
C38 H38A . 0.9700 ?
C38 H38B . 0.9700 ?
C39 H39A . 0.9600 ?
C39 H39B . 0.9600 ?
C39 H39C . 0.9600 ?
N4 C51 . 1.488(15) ?
N4 C47 . 1.504(15) ?
N4 C46 . 1.507(14) ?
N4 C49 . 1.514(15) ?
C40 C41 . 1.370(18) ?
C40 C45 . 1.400(18) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.364(18) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.368(19) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.391(17) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.353(17) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.533(16) ?
C46 H46A . 0.9700 ?
C46 H46B . 0.9700 ?
C47 C48 . 1.546(18) ?
C47 H47A . 0.9700 ?
C47 H47B . 0.9700 ?
C48 H48A . 0.9600 ?
C48 H48B . 0.9600 ?
C48 H48C . 0.9600 ?
C49 C50 . 1.506(15) ?
C49 H49A . 0.9700 ?
C49 H49B . 0.9700 ?
C50 H50A . 0.9600 ?
C50 H50B . 0.9600 ?
C50 H50C . 0.9600 ?
C51 C52 . 1.540(17) ?
C51 H51A . 0.9700 ?
C51 H51B . 0.9700 ?
C52 H52A . 0.9600 ?
C52 H52B . 0.9600 ?
C52 H52C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C49 H49A O19 3_666 0.97 2.59 3.371(15) 137.6
C46 H46B O21 1_455 0.97 2.60 3.098(13) 112.2
C38 H38B O12 2_655 0.97 2.56 3.508(14) 166.3
C37 H37A O12 2_655 0.96 2.29 3.199(13) 157.1
C36 H36B O6 . 0.97 2.45 3.144(13) 128.3
C36 H36B O1 . 0.97 2.54 3.381(14) 145.6
C33 H33A O1 . 0.97 2.29 3.212(12) 157.7
C29 H29 O5 1_556 0.93 2.48 3.177(15) 131.6
C26 H26A O23 4_576 0.96 2.55 3.219(15) 127.0
C25 H25A O2 4_576 0.97 2.37 3.037(12) 125.7
C24 H24C O4 4_576 0.96 2.56 3.464(16) 157.7
C23 H23A O17 2_756 0.97 2.40 3.360(14) 169.3
C22 H22C O20 . 0.96 2.59 3.326(16) 134.0
C21 H21A O3 4_576 0.97 2.57 3.499(14) 160.3
C18 H18 O20 . 0.93 2.48 3.370(15) 160.4
C12 H12A O4 1_556 0.97 2.44 3.182(13) 133.1
C10 H10B O7 4_566 0.97 2.50 3.320(15) 141.6
C9 H9B O17 2_746 0.96 2.42 3.209(14) 138.8
C8 H8A O16 4_566 0.97 2.42 3.339(15) 158.3
C7 H7A O7 4_566 0.97 2.40 3.221(13) 142.1
C5 H5 O3 1_556 0.93 2.49 3.320(13) 149.4
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O6 Mo2 O2 Mo1 . . 75.1(4)
O13 Mo2 O2 Mo1 . . -180.0(3)
O11 Mo2 O2 Mo1 3_665 . -64.1(6)
O8 Mo2 O2 Mo1 . . -23.3(3)
O8 Mo2 O2 Mo1 3_665 . -101.4(3)
O6 Mo2 O2 Mo3 . . -169.8(3)
O13 Mo2 O2 Mo3 . . -64.8(3)
O11 Mo2 O2 Mo3 3_665 . 51.0(6)
O8 Mo2 O2 Mo3 . . 91.9(3)
O8 Mo2 O2 Mo3 3_665 . 13.8(3)
O7 Mo1 O2 Mo2 . . 179.9(4)
O1 Mo1 O2 Mo2 . . -73.9(4)
O12 Mo1 O2 Mo2 . . 51.0(6)
O8 Mo1 O2 Mo2 . . 21.6(3)
O11 Mo1 O2 Mo2 . . 97.7(3)
O7 Mo1 O2 Mo3 . . 60.5(4)
O1 Mo1 O2 Mo3 . . 166.6(3)
O12 Mo1 O2 Mo3 . . -68.4(6)
O8 Mo1 O2 Mo3 . . -97.8(3)
O11 Mo1 O2 Mo3 . . -21.7(2)
O4 Mo3 O2 Mo2 . . 165.4(4)
O9 Mo3 O2 Mo2 . . -39.2(13)
O3 Mo3 O2 Mo2 . . 64.6(3)
O11 Mo3 O2 Mo2 . . -92.3(3)
O8 Mo3 O2 Mo2 3_665 . -14.6(3)
O4 Mo3 O2 Mo1 . . -76.0(3)
O9 Mo3 O2 Mo1 . . 79.4(12)
O3 Mo3 O2 Mo1 . . -176.8(3)
O11 Mo3 O2 Mo1 . . 26.2(3)
O8 Mo3 O2 Mo1 3_665 . 104.0(3)
O4 Mo3 O3 Mo4 . . 178.3(4)
O9 Mo3 O3 Mo4 . . 71.0(4)
O11 Mo3 O3 Mo4 . . -52.7(7)
O8 Mo3 O3 Mo4 3_665 . -22.1(3)
O2 Mo3 O3 Mo4 . . -95.0(4)
O5 Mo4 O3 Mo3 . . -69.7(4)
O10 Mo4 O3 Mo3 . . -177.4(4)
O12 Mo4 O3 Mo3 3_665 . 47.8(7)
O13 Mo4 O3 Mo3 . . 94.3(4)
O8 Mo4 O3 Mo3 3_665 . 21.4(3)
O6 Mo2 O8 Mo3 . 3_665 84.0(3)
O13 Mo2 O8 Mo3 . 3_665 -96.3(7)
O11 Mo2 O8 Mo3 3_665 3_665 -16.8(2)
O2 Mo2 O8 Mo3 . 3_665 -177.1(3)
O8 Mo2 O8 Mo3 3_665 3_665 -97.8(3)
O6 Mo2 O8 Mo1 . . -80.7(3)
O13 Mo2 O8 Mo1 . . 99.0(7)
O11 Mo2 O8 Mo1 3_665 . 178.5(3)
O2 Mo2 O8 Mo1 . . 18.2(2)
O8 Mo2 O8 Mo1 3_665 . 97.5(3)
O6 Mo2 O8 Mo2 . 3_665 -178.2(3)
O13 Mo2 O8 Mo2 . 3_665 1.5(8)
O11 Mo2 O8 Mo2 3_665 3_665 81.0(3)
O2 Mo2 O8 Mo2 . 3_665 -79.3(3)
O8 Mo2 O8 Mo2 3_665 3_665 0.0
O6 Mo2 O8 Mo4 . 3_665 1.4(13)
O13 Mo2 O8 Mo4 . 3_665 -179.0(10)
O11 Mo2 O8 Mo4 3_665 3_665 -99.5(13)
O2 Mo2 O8 Mo4 . 3_665 100.2(13)
O8 Mo2 O8 Mo4 3_665 3_665 179.5(15)
O7 Mo1 O8 Mo2 . . -96.1(8)
O1 Mo1 O8 Mo2 . . 76.8(3)
O12 Mo1 O8 Mo2 . . 178.3(3)
O2 Mo1 O8 Mo2 . . -18.5(2)
O11 Mo1 O8 Mo2 . . -93.8(3)
O7 Mo1 O8 Mo3 . 3_665 160.3(10)
O1 Mo1 O8 Mo3 . 3_665 -26.8(12)
O12 Mo1 O8 Mo3 . 3_665 74.7(12)
O2 Mo1 O8 Mo3 . 3_665 -122.0(12)
O11 Mo1 O8 Mo3 . 3_665 162.7(12)
O7 Mo1 O8 Mo2 . 3_665 8.2(9)
O1 Mo1 O8 Mo2 . 3_665 -178.9(3)
O12 Mo1 O8 Mo2 . 3_665 -77.4(3)
O2 Mo1 O8 Mo2 . 3_665 85.9(3)
O11 Mo1 O8 Mo2 . 3_665 10.6(2)
O7 Mo1 O8 Mo4 . 3_665 99.2(8)
O1 Mo1 O8 Mo4 . 3_665 -87.9(3)
O12 Mo1 O8 Mo4 . 3_665 13.6(2)
O2 Mo1 O8 Mo4 . 3_665 176.9(3)
O11 Mo1 O8 Mo4 . 3_665 101.6(2)
O4 Mo3 O11 Mo2 . 3_665 180.0(3)
O9 Mo3 O11 Mo2 . 3_665 -72.9(4)
O3 Mo3 O11 Mo2 . 3_665 51.1(6)
O8 Mo3 O11 Mo2 3_665 3_665 19.9(3)
O2 Mo3 O11 Mo2 . 3_665 95.6(3)
O4 Mo3 O11 Mo1 . . 63.0(3)
O9 Mo3 O11 Mo1 . . 170.1(3)
O3 Mo3 O11 Mo1 . . -65.9(6)
O8 Mo3 O11 Mo1 3_665 . -97.1(3)
O2 Mo3 O11 Mo1 . . -21.4(2)
O7 Mo1 O11 Mo2 . 3_665 165.2(4)
O1 Mo1 O11 Mo2 . 3_665 -55.5(13)
O12 Mo1 O11 Mo2 . 3_665 63.9(3)
O2 Mo1 O11 Mo2 . 3_665 -91.5(3)
O8 Mo1 O11 Mo2 . 3_665 -13.9(3)
O7 Mo1 O11 Mo3 . . -77.7(3)
O1 Mo1 O11 Mo3 . . 61.5(13)
O12 Mo1 O11 Mo3 . . -179.1(3)
O2 Mo1 O11 Mo3 . . 25.6(3)
O8 Mo1 O11 Mo3 . . 103.1(3)
O7 Mo1 O12 Mo4 . 3_665 -177.8(4)
O1 Mo1 O12 Mo4 . 3_665 74.8(5)
O2 Mo1 O12 Mo4 . 3_665 -48.8(7)
O8 Mo1 O12 Mo4 . 3_665 -19.9(3)
O11 Mo1 O12 Mo4 . 3_665 -92.6(4)
O6 Mo2 O13 Mo4 . . 177.6(4)
O11 Mo2 O13 Mo4 3_665 . -77.9(4)
O2 Mo2 O13 Mo4 . . 74.9(4)
O8 Mo2 O13 Mo4 . . -2.1(10)
O8 Mo2 O13 Mo4 3_665 . -0.6(3)
O5 Mo4 O13 Mo2 . . -3.0(13)
O10 Mo4 O13 Mo2 . . -179.4(4)
O12 Mo4 O13 Mo2 3_665 . 77.4(4)
O3 Mo4 O13 Mo2 . . -77.4(4)
O8 Mo4 O13 Mo2 3_665 . 0.6(3)
O15 Mo5 O14 Mo6 . . -77.0(4)
O21 Mo5 O14 Mo6 . . 177.7(4)
O24 Mo5 O14 Mo6 . . 67.5(7)
O25 Mo5 O14 Mo6 . . 22.3(3)
O25 Mo5 O14 Mo6 3_766 . 101.0(4)
O15 Mo5 O14 Mo8 . . 168.9(4)
O21 Mo5 O14 Mo8 . . 63.6(4)
O24 Mo5 O14 Mo8 . . -46.6(8)
O25 Mo5 O14 Mo8 . . -91.8(4)
O25 Mo5 O14 Mo8 3_766 . -13.1(3)
O19 Mo6 O14 Mo5 . . 179.1(4)
O17 Mo6 O14 Mo5 . . 74.2(4)
O22 Mo6 O14 Mo5 . . -47.3(7)
O25 Mo6 O14 Mo5 . . -20.5(3)
O24 Mo6 O14 Mo5 3_766 . -97.0(4)
O19 Mo6 O14 Mo8 . . -61.9(4)
O17 Mo6 O14 Mo8 . . -166.8(3)
O22 Mo6 O14 Mo8 . . 71.7(6)
O25 Mo6 O14 Mo8 . . 98.5(3)
O24 Mo6 O14 Mo8 3_766 . 22.0(3)
O16 Mo8 O14 Mo5 . . 49.2(15)
O26 Mo8 O14 Mo5 . . -166.7(4)
O18 Mo8 O14 Mo5 . . -64.6(4)
O24 Mo8 O14 Mo5 3_766 . 91.0(4)
O25 Mo8 O14 Mo5 3_766 . 13.7(3)
O16 Mo8 O14 Mo6 . . -67.8(14)
O26 Mo8 O14 Mo6 . . 76.3(4)
O18 Mo8 O14 Mo6 . . 178.4(4)
O24 Mo8 O14 Mo6 3_766 . -26.0(3)
O25 Mo8 O14 Mo6 3_766 . -103.4(3)
O16 Mo8 O18 Mo7 . . -71.0(5)
O26 Mo8 O18 Mo7 . . -178.9(4)
O24 Mo8 O18 Mo7 3_766 . 52.1(8)
O14 Mo8 O18 Mo7 . . 94.6(4)
O25 Mo8 O18 Mo7 3_766 . 21.9(4)
O20 Mo7 O18 Mo8 . . 178.4(5)
O23 Mo7 O18 Mo8 . . 71.4(5)
O22 Mo7 O18 Mo8 3_766 . -45.3(8)
O21 Mo7 O18 Mo8 . . -93.7(4)
O25 Mo7 O18 Mo8 3_766 . -21.7(4)
O15 Mo5 O21 Mo7 . . -177.6(4)
O24 Mo5 O21 Mo7 . . 77.9(4)
O14 Mo5 O21 Mo7 . . -74.6(4)
O25 Mo5 O21 Mo7 . . 1.4(9)
O25 Mo5 O21 Mo7 3_766 . 1.4(3)
O20 Mo7 O21 Mo5 . . 179.8(4)
O23 Mo7 O21 Mo5 . . 2.1(15)
O22 Mo7 O21 Mo5 3_766 . -78.6(4)
O18 Mo7 O21 Mo5 . . 76.0(4)
O25 Mo7 O21 Mo5 3_766 . -1.4(3)
O19 Mo6 O22 Mo7 . 3_766 177.1(5)
O17 Mo6 O22 Mo7 . 3_766 -76.9(5)
O14 Mo6 O22 Mo7 . 3_766 43.4(9)
O25 Mo6 O22 Mo7 . 3_766 17.2(4)
O24 Mo6 O22 Mo7 3_766 3_766 89.9(4)
O15 Mo5 O24 Mo8 . 3_766 77.0(4)
O21 Mo5 O24 Mo8 . 3_766 -177.8(4)
O14 Mo5 O24 Mo8 . 3_766 -67.2(7)
O25 Mo5 O24 Mo8 . 3_766 -22.3(3)
O25 Mo5 O24 Mo8 3_766 3_766 -100.7(4)
O15 Mo5 O24 Mo6 . 3_766 -169.8(3)
O21 Mo5 O24 Mo6 . 3_766 -64.5(4)
O14 Mo5 O24 Mo6 . 3_766 46.0(8)
O25 Mo5 O24 Mo6 . 3_766 90.9(4)
O25 Mo5 O24 Mo6 3_766 3_766 12.6(3)
O15 Mo5 O25 Mo6 . . 81.5(3)
O21 Mo5 O25 Mo6 . . -97.5(7)
O24 Mo5 O25 Mo6 . . -177.2(3)
O14 Mo5 O25 Mo6 . . -17.8(3)
O25 Mo5 O25 Mo6 3_766 . -97.5(3)
O15 Mo5 O25 Mo8 . 3_766 -83.7(3)
O21 Mo5 O25 Mo8 . 3_766 97.3(7)
O24 Mo5 O25 Mo8 . 3_766 17.6(3)
O14 Mo5 O25 Mo8 . 3_766 177.0(3)
O25 Mo5 O25 Mo8 3_766 3_766 97.3(3)
O15 Mo5 O25 Mo5 . 3_766 179.0(3)
O21 Mo5 O25 Mo5 . 3_766 0.0(8)
O24 Mo5 O25 Mo5 . 3_766 -79.7(3)
O14 Mo5 O25 Mo5 . 3_766 79.7(3)
O25 Mo5 O25 Mo5 3_766 3_766 0.0
O15 Mo5 O25 Mo7 . 3_766 -5.2(14)
O21 Mo5 O25 Mo7 . 3_766 175.8(11)
O24 Mo5 O25 Mo7 . 3_766 96.2(14)
O14 Mo5 O25 Mo7 . 3_766 -104.5(14)
O25 Mo5 O25 Mo7 3_766 3_766 175.8(16)
O19 Mo6 O25 Mo5 . . 95.2(10)
O17 Mo6 O25 Mo5 . . -76.5(4)
O22 Mo6 O25 Mo5 . . -176.4(4)
O14 Mo6 O25 Mo5 . . 18.2(3)
O24 Mo6 O25 Mo5 3_766 . 93.6(3)
O19 Mo6 O25 Mo8 . 3_766 -157.9(12)
O17 Mo6 O25 Mo8 . 3_766 30.4(14)
O22 Mo6 O25 Mo8 . 3_766 -69.5(13)
O14 Mo6 O25 Mo8 . 3_766 125.0(14)
O24 Mo6 O25 Mo8 3_766 3_766 -159.5(14)
O19 Mo6 O25 Mo5 . 3_766 -8.5(11)
O17 Mo6 O25 Mo5 . 3_766 179.8(3)
O22 Mo6 O25 Mo5 . 3_766 79.9(3)
O14 Mo6 O25 Mo5 . 3_766 -85.6(3)
O24 Mo6 O25 Mo5 3_766 3_766 -10.1(2)
O19 Mo6 O25 Mo7 . 3_766 -100.3(10)
O17 Mo6 O25 Mo7 . 3_766 88.0(3)
O22 Mo6 O25 Mo7 . 3_766 -11.9(3)
O14 Mo6 O25 Mo7 . 3_766 -177.3(3)
O24 Mo6 O25 Mo7 3_766 3_766 -101.9(3)
C6 C1 C2 C3 . . -1.9(19)
C1 C2 C3 C4 . . 0.1(18)
C2 C3 C4 C5 . . 1.0(18)
C3 C4 C5 C6 . . -0.2(18)
C4 C5 C6 C1 . . -1.5(17)
C4 C5 C6 C7 . . -176.5(10)
C2 C1 C6 C5 . . 2.6(18)
C2 C1 C6 C7 . . 177.7(11)
C5 C6 C7 N1 . . -92.9(13)
C1 C6 C7 N1 . . 92.3(12)
C12 N1 C7 C6 . . 58.5(12)
C10 N1 C7 C6 . . -179.0(9)
C8 N1 C7 C6 . . -58.8(12)
C12 N1 C8 C9 . . 175.2(9)
C10 N1 C8 C9 . . 53.9(13)
C7 N1 C8 C9 . . -66.4(12)
C12 N1 C10 C11 . . 53.7(13)
C8 N1 C10 C11 . . 171.8(10)
C7 N1 C10 C11 . . -66.7(12)
C10 N1 C12 C13 . . 51.4(13)
C8 N1 C12 C13 . . -67.8(12)
C7 N1 C12 C13 . . 172.2(10)
C19 C14 C15 C16 . . 3(2)
C14 C15 C16 C17 . . -2(2)
C15 C16 C17 C18 . . 0(2)
C16 C17 C18 C19 . . 2(2)
C15 C14 C19 C18 . . -2.3(19)
C15 C14 C19 C20 . . 178.9(12)
C17 C18 C19 C14 . . -0.1(19)
C17 C18 C19 C20 . . 178.7(12)
C14 C19 C20 N2 . . -93.2(14)
C18 C19 C20 N2 . . 88.0(15)
C21 N2 C20 C19 . . -64.2(13)
C25 N2 C20 C19 . . 54.3(13)
C23 N2 C20 C19 . . 174.1(10)
C25 N2 C21 C22 . . 173.5(10)
C23 N2 C21 C22 . . 53.9(13)
C20 N2 C21 C22 . . -65.4(13)
C21 N2 C23 C24 . . 55.8(13)
C25 N2 C23 C24 . . -61.1(13)
C20 N2 C23 C24 . . 179.0(10)
C21 N2 C25 C26 . . -170.7(10)
C23 N2 C25 C26 . . -50.9(13)
C20 N2 C25 C26 . . 66.6(13)
C32 C27 C28 C29 . . -1.4(18)
C27 C28 C29 C30 . . 0.2(18)
C28 C29 C30 C31 . . 0.9(19)
C29 C30 C31 C32 . . -0.8(19)
C28 C27 C32 C31 . . 1.4(17)
C28 C27 C32 C33 . . -173.6(10)
C30 C31 C32 C27 . . -0.3(18)
C30 C31 C32 C33 . . 174.4(11)
C36 N3 C33 C32 . . 174.5(10)
C38 N3 C33 C32 . . -64.8(13)
C34 N3 C33 C32 . . 53.9(13)
C27 C32 C33 N3 . . -110.6(12)
C31 C32 C33 N3 . . 74.6(15)
C33 N3 C34 C35 . . 63.8(12)
C36 N3 C34 C35 . . -52.3(13)
C38 N3 C34 C35 . . -174.4(10)
C33 N3 C36 C37 . . -177.5(10)
C38 N3 C36 C37 . . 61.4(13)
C34 N3 C36 C37 . . -58.0(13)
C33 N3 C38 C39 . . -58.5(13)
C36 N3 C38 C39 . . 58.3(13)
C34 N3 C38 C39 . . -179.2(10)
C45 C40 C41 C42 . . -4(3)
C40 C41 C42 C43 . . 5(2)
C41 C42 C43 C44 . . -2(2)
C42 C43 C44 C45 . . -1(2)
C43 C44 C45 C40 . . 1(2)
C43 C44 C45 C46 . . -174.6(12)
C41 C40 C45 C44 . . 1(2)
C41 C40 C45 C46 . . 176.9(13)
C51 N4 C46 C45 . . -57.5(15)
C47 N4 C46 C45 . . 59.6(15)
C49 N4 C46 C45 . . -179.3(11)
C44 C45 C46 N4 . . -93.8(15)
C40 C45 C46 N4 . . 90.2(15)
C51 N4 C47 C48 . . -172.7(11)
C46 N4 C47 C48 . . 66.3(14)
C49 N4 C47 C48 . . -52.7(14)
C51 N4 C49 C50 . . 58.8(14)
C47 N4 C49 C50 . . -57.5(14)
C46 N4 C49 C50 . . -179.2(11)
C47 N4 C51 C52 . . 172.4(11)
C46 N4 C51 C52 . . -66.7(14)
C49 N4 C51 C52 . . 52.7(14)
