#------------------------------------------------------------------------------
#$Date: 2018-10-17 05:37:06 +0300 (Wed, 17 Oct 2018) $
#$Revision: 211488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021250.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_2021250
loop_
_publ_author_name
'Fura, Gizaw D.'
'Long, Yong'
'Yan, Jun'
'Chen, Wei'
'Lin, Chang-Gen'
'Song, Yu-Fei'
_publ_section_title
;
 Synthesis, structural characterization and fluorescence enhancement of
 chromophore-modified polyoxometalates
;
_journal_coeditor_code           JR3019
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618009361
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'(C16 H36 N)3 [Mn Mo6 O24 (C15 H16 N1)2], C4 H10 O'
_chemical_formula_moiety
'3(C16 H36 N +), C30 H32 Mn Mo6 N2 O24 3-, C4 H10 O'
_chemical_formula_sum            'C82 H150 Mn Mo6 N5 O25'
_chemical_formula_weight         2236.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 127.639(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.431(4)
_cell_length_b                   13.1303(4)
_cell_length_c                   25.288(2)
_cell_measurement_reflns_used    5947
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      29.1309
_cell_measurement_theta_min      2.9480
_cell_volume                     9842(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      151(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.1462
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31540
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.073
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.874
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9143
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0841P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                5391
_reflns_number_total             9143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jr3019sup1.cif
_cod_data_source_block           3
_cod_database_code               2021250
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.76
_shelx_estimated_absorpt_t_max   1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_occupancy
Mo Mo1 0.22977(3) 0.32515(5) 0.35755(3) 0.0265(2) Uani d 1
Mo Mo2 0.31512(3) 0.42818(5) 0.50430(3) 0.0262(2) Uani d 1
Mo Mo3 0.16436(3) 0.14502(5) 0.35278(3) 0.0291(2) Uani d 1
Mn Mn1 0.2500 0.2500 0.5000 0.0173(4) Uani d 1
O O1 0.1838(2) 0.3827(4) 0.2898(3) 0.0390(15) Uani d 1
O O2 0.25663(18) 0.4372(3) 0.4179(2) 0.0288(13) Uani d 1
O O3 0.21013(18) 0.1850(3) 0.3455(2) 0.0260(13) Uani d 1
O O4 0.19603(18) 0.3017(3) 0.4088(2) 0.0267(13) Uani d 1
O O5 0.1615(2) 0.0196(4) 0.3329(3) 0.0482(17) Uani d 1
O O6 0.1167(2) 0.2000(4) 0.2861(3) 0.0463(17) Uani d 1
O O7 0.2659(2) 0.3085(4) 0.3385(3) 0.0326(14) Uani d 1
O O8 0.28509(17) 0.2620(3) 0.4686(2) 0.0229(12) Uani d 1
O O9 0.27003(19) 0.3910(3) 0.5355(2) 0.0275(13) Uani d 1
O O10 0.34910(19) 0.4098(4) 0.4812(3) 0.0327(14) Uani d 1
O O11 0.3213(2) 0.5526(4) 0.5257(3) 0.0358(14) Uani d 1
O O12 0.3524(2) 0.3599(4) 0.5894(3) 0.0337(14) Uani d 1
C C53 0.0774(7) 0.4822(14) 0.2310(10) 0.055(5) Uiso d 0.5
C C1 0.3144(3) 0.1768(5) 0.4822(4) 0.031(2) Uani d 1
H H1A 0.3453 0.2010 0.5090 0.037 Uiso calc 1
H H1B 0.3068 0.1524 0.4402 0.037 Uiso calc 1
C C2 0.1707(3) 0.3835(6) 0.4104(4) 0.032(2) Uani d 1
H H2A 0.1393 0.3631 0.3850 0.038 Uiso calc 1
H H2B 0.1719 0.4431 0.3889 0.038 Uiso calc 1
C C3 0.2649(3) 0.0400(5) 0.4783(4) 0.0295(19) Uani d 1
H H3A 0.2571 0.0153 0.4362 0.035 Uiso calc 1
H H3B 0.2657 -0.0183 0.5026 0.035 Uiso calc 1
C C4 0.3117(3) 0.0875(5) 0.5185(4) 0.0269(18) Uani d 1
C C5 0.3545(3) -0.0808(6) 0.5603(4) 0.037(2) Uani d 1
H H5A 0.3272 -0.1214 0.5381 0.045 Uiso calc 1
H H5B 0.3652 -0.0681 0.6057 0.045 Uiso calc 1
C C6 0.3895(3) -0.1384(6) 0.5619(4) 0.036(2) Uani d 1
C C7 0.3857(3) -0.2407(6) 0.5505(4) 0.032(2) Uani d 1
H H7 0.3602 -0.2750 0.5394 0.038 Uiso calc 1
C C8 0.4200(3) -0.2950(6) 0.5552(4) 0.031(2) Uani d 1
C C9 0.4179(3) -0.4011(6) 0.5452(4) 0.040(2) Uani d 1
H H9 0.3937 -0.4369 0.5376 0.048 Uiso calc 1
C C10 0.4504(3) -0.4547(6) 0.5464(4) 0.039(2) Uani d 1
H H10 0.4473 -0.5243 0.5376 0.046 Uiso calc 1
C C11 0.4882(3) -0.4010(7) 0.5612(5) 0.049(3) Uani d 1
H H11 0.5111 -0.4359 0.5643 0.059 Uiso calc 1
C C12 0.4914(3) -0.2999(7) 0.5709(5) 0.052(3) Uani d 1
H H12 0.5159 -0.2648 0.5792 0.063 Uiso calc 1
C C13 0.4576(3) -0.2459(6) 0.5687(4) 0.042(2) Uani d 1
C C14 0.4607(4) -0.1369(6) 0.5793(6) 0.061(3) Uani d 1
H H14 0.4856 -0.1008 0.5895 0.073 Uiso calc 1
C C15 0.4263(3) -0.0876(7) 0.5741(5) 0.052(3) Uani d 1
H H15 0.4278 -0.0172 0.5788 0.063 Uiso calc 1
C C21 0.0257(3) 0.0123(7) 0.2339(4) 0.050(3) Uani d 1
H H21A 0.0429 0.0577 0.2270 0.059 Uiso calc 1
H H21B 0.0040 -0.0225 0.1920 0.059 Uiso calc 1
C C22 0.0576(3) -0.0664(7) 0.2854(5) 0.046(2) Uani d 1
H H22A 0.0418 -0.1093 0.2963 0.056 Uiso calc 1
H H22B 0.0824 -0.0331 0.3259 0.056 Uiso calc 1
C C23 0.0757(4) -0.1318(7) 0.2552(5) 0.055(3) Uani d 1
H H23A 0.0509 -0.1689 0.2169 0.066 Uiso calc 1
H H23B 0.0883 -0.0871 0.2397 0.066 Uiso calc 1
C C24 0.1115(4) -0.2065(8) 0.3049(5) 0.071(4) Uani d 1
H H24A 0.1362 -0.1702 0.3430 0.107 Uiso calc 1
H H24B 0.1222 -0.2438 0.2844 0.107 Uiso calc 1
H H24C 0.0989 -0.2530 0.3188 0.107 Uiso calc 1
C C25 0.0340(4) 0.1350(8) 0.3106(5) 0.067(3) Uani d 1
H H25A 0.0526 0.1725 0.3026 0.080 Uiso calc 1
H H25B 0.0534 0.0878 0.3469 0.080 Uiso calc 1
C C26 0.0136(5) 0.2107(11) 0.3324(8) 0.138(7) Uani d 1
H H26A -0.0065 0.1753 0.3383 0.165 Uiso calc 1
H H26B -0.0035 0.2628 0.2986 0.165 Uiso calc 1
C C27 0.0562(4) 0.2631(10) 0.4041(8) 0.118(5) Uani d 1
H H27A 0.0769 0.2095 0.4333 0.142 Uiso calc 1
H H27B 0.0723 0.3084 0.3951 0.142 Uiso calc 1
C C28 0.0436(5) 0.3178(12) 0.4379(8) 0.134(6) Uani d 1
H H28A 0.0701 0.3453 0.4784 0.201 Uiso calc 1
H H28B 0.0238 0.3724 0.4101 0.201 Uiso calc 1
H H28C 0.0284 0.2733 0.4483 0.201 Uiso calc 1
C C29 0.2873(4) 0.6331(7) 0.3577(5) 0.054(3) Uani d 1
H H29A 0.3138 0.6471 0.4030 0.064 Uiso calc 1
H H29B 0.2716 0.5762 0.3596 0.064 Uiso calc 1
C C30 0.2564(4) 0.7264(8) 0.3315(5) 0.065(3) Uani d 1
H H30A 0.2687 0.7787 0.3198 0.077 Uiso calc 1
H H30B 0.2270 0.7076 0.2911 0.077 Uiso calc 1
C C31 0.2502(5) 0.7710(10) 0.3817(6) 0.089(4) Uani d 1
H H31A 0.2794 0.7935 0.4209 0.107 Uiso calc 1
H H31B 0.2310 0.8306 0.3618 0.107 Uiso calc 1
C C32 0.2314(6) 0.7032(12) 0.4021(8) 0.130(7) Uani d 1
H H32A 0.2287 0.7370 0.4332 0.196 Uiso calc 1
H H32B 0.2021 0.6819 0.3639 0.196 Uiso calc 1
H H32C 0.2506 0.6448 0.4231 0.196 Uiso calc 1
C C33 0.3297(3) 0.5046(6) 0.3468(4) 0.047(3) Uani d 1
H H33A 0.3101 0.4533 0.3445 0.056 Uiso calc 1
H H33B 0.3538 0.5174 0.3937 0.056 Uiso calc 1
C C34 0.3504(5) 0.4606(8) 0.3159(6) 0.080(4) Uani d 1
H H34A 0.3289 0.4662 0.2677 0.095 Uiso calc 1
H H34B 0.3769 0.5000 0.3304 0.095 Uiso calc 1
C C35 0.3635(5) 0.3519(8) 0.3343(7) 0.082(4) Uani d 1
H H35A 0.3366 0.3124 0.3172 0.099 Uiso calc 1
H H35B 0.3759 0.3276 0.3123 0.099 Uiso calc 1
C C36 0.3961(5) 0.3330(8) 0.4053(6) 0.081(4) Uani d 1
H H36A 0.4027 0.2615 0.4128 0.122 Uiso calc 1
H H36B 0.4233 0.3702 0.4226 0.122 Uiso calc 1
H H36C 0.3838 0.3549 0.4275 0.122 Uiso calc 1
C C37 0.2631(3) 0.5877(6) 0.2433(4) 0.046(3) Uani d 1
H H37A 0.2747 0.5710 0.2189 0.055 Uiso calc 1
H H37B 0.2472 0.6520 0.2261 0.055 Uiso calc 1
C C38 0.2290(4) 0.5040(7) 0.2294(4) 0.052(3) Uani d 1
H H38A 0.2443 0.4387 0.2449 0.063 Uiso calc 1
H H38B 0.2173 0.5195 0.2536 0.063 Uiso calc 1
C C39 0.1913(4) 0.4982(6) 0.1569(4) 0.056(3) Uani d 1
H H39A 0.1753 0.4347 0.1481 0.067 Uiso calc 1
H H39B 0.2039 0.4961 0.1329 0.067 Uiso calc 1
C C40 0.1585(4) 0.5825(7) 0.1297(5) 0.062(3) Uani d 1
H H40A 0.1355 0.5722 0.0828 0.094 Uiso calc 1
H H40B 0.1450 0.5843 0.1520 0.094 Uiso calc 1
H H40C 0.1736 0.6458 0.1368 0.094 Uiso calc 1
C C41 0.3315(4) 0.6838(6) 0.3166(4) 0.049(3) Uani d 1
H H41A 0.3429 0.6580 0.2937 0.059 Uiso calc 1
H H41B 0.3124 0.7420 0.2916 0.059 Uiso calc 1
C C42 0.3709(4) 0.7194(8) 0.3855(4) 0.057(3) Uani d 1
H H42A 0.3877 0.6610 0.4135 0.069 Uiso calc 1
H H42B 0.3599 0.7570 0.4060 0.069 Uiso calc 1
C C43 0.4016(5) 0.7875(13) 0.3801(7) 0.113(5) Uani d 1
H H43A 0.3838 0.8297 0.3405 0.135 Uiso calc 1
H H43B 0.4193 0.8316 0.4189 0.135 Uiso calc 1
C C44 0.4304(5) 0.7230(13) 0.3765(7) 0.133(6) Uani d 1
H H44A 0.4502 0.7637 0.3731 0.200 Uiso calc 1
H H44B 0.4479 0.6818 0.4160 0.200 Uiso calc 1
H H44C 0.4125 0.6799 0.3380 0.200 Uiso calc 1
C C51 0.0413(8) 0.4779(16) 0.1154(11) 0.075(7) Uiso d 0.5
C C52 0.0769(9) 0.5206(19) 0.1791(10) 0.101(9) Uiso d 0.5
C C54 0.0460(17) 0.516(5) 0.241(3) 0.28(3) Uiso d 0.5
C C55 0.0153(13) 0.5539(18) 0.250(2) 0.147(14) Uiso d 0.5
N N1 0.3444(2) 0.0140(5) 0.5260(3) 0.0340(17) Uani d 1
H H1 0.3579 0.0287 0.5091 0.041 Uiso calc 1
N N2 0.3027(3) 0.6015(5) 0.3165(3) 0.042(2) Uani d 1
N N3 0.0000 0.0762(7) 0.2500 0.044(3) Uani d 1
C C56 0.0000 0.6537(17) 0.2500 0.048(7) Uiso d 0.5
C C50 0.0270(16) 0.506(3) 0.0504(14) 0.169(16) Uiso d 0.5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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 . . 105.3(3)
O7 Mo1 O2 . . 101.8(2)
O1 Mo1 O2 . . 100.3(2)
O7 Mo1 O3 . . 97.1(2)
O1 Mo1 O3 . . 102.2(2)
O2 Mo1 O3 . . 145.5(2)
O7 Mo1 O4 . . 159.8(2)
O1 Mo1 O4 . . 93.4(3)
O2 Mo1 O4 . . 81.7(2)
O3 Mo1 O4 . . 71.19(19)
O7 Mo1 O8 . . 91.1(2)
O1 Mo1 O8 . . 162.9(2)
O2 Mo1 O8 . . 70.92(18)
O3 Mo1 O8 . . 80.18(18)
O4 Mo1 O8 . . 71.06(18)
O11 Mo2 O10 . . 105.1(3)
O11 Mo2 O12 . . 103.2(2)
O10 Mo2 O12 . . 97.7(3)
O11 Mo2 O2 . . 98.1(2)
O10 Mo2 O2 . . 100.8(2)
O12 Mo2 O2 . . 146.9(2)
O11 Mo2 O9 . . 94.6(2)
O10 Mo2 O9 . . 159.7(2)
O12 Mo2 O9 . . 72.6(2)
O2 Mo2 O9 . . 80.8(2)
O11 Mo2 O8 . . 162.3(2)
O10 Mo2 O8 . . 91.1(2)
O12 Mo2 O8 . . 81.28(19)
O2 Mo2 O8 . . 71.27(18)
O9 Mo2 O8 . . 70.11(17)
O6 Mo3 O5 . . 106.2(3)
O6 Mo3 O3 . . 104.5(3)
O5 Mo3 O3 . . 97.8(3)
O6 Mo3 O12 . 7_556 97.9(3)
O5 Mo3 O12 . 7_556 101.6(3)
O3 Mo3 O12 . 7_556 144.8(2)
O6 Mo3 O4 . . 93.6(2)
O5 Mo3 O4 . . 159.1(3)
O3 Mo3 O4 . . 70.53(19)
O12 Mo3 O4 7_556 . 81.4(2)
O6 Mo3 O9 . 7_556 162.5(2)
O5 Mo3 O9 . 7_556 89.5(2)
O3 Mo3 O9 . 7_556 80.4(2)
O12 Mo3 O9 7_556 7_556 70.8(2)
O4 Mo3 O9 . 7_556 71.84(16)
O8 Mn1 O8 7_556 . 180.0
O8 Mn1 O9 7_556 7_556 86.9(2)
O8 Mn1 O9 . 7_556 93.1(2)
O8 Mn1 O9 7_556 . 93.1(2)
O8 Mn1 O9 . . 86.9(2)
O9 Mn1 O9 7_556 . 180.0
O8 Mn1 O4 7_556 . 92.3(2)
O8 Mn1 O4 . . 87.7(2)
O9 Mn1 O4 7_556 . 87.7(2)
O9 Mn1 O4 . . 92.3(2)
O8 Mn1 O4 7_556 7_556 87.7(2)
O8 Mn1 O4 . 7_556 92.3(2)
O9 Mn1 O4 7_556 7_556 92.3(2)
O9 Mn1 O4 . 7_556 87.7(2)
O4 Mn1 O4 . 7_556 180.0
Mo1 O2 Mo2 . . 122.5(3)
Mo3 O3 Mo1 . . 121.6(3)
C2 O4 Mn1 . . 115.2(4)
C2 O4 Mo1 . . 120.5(4)
Mn1 O4 Mo1 . . 100.1(2)
C2 O4 Mo3 . . 124.3(5)
Mn1 O4 Mo3 . . 100.12(18)
Mo1 O4 Mo3 . . 91.50(17)
C1 O8 Mn1 . . 116.6(4)
C1 O8 Mo2 . . 120.4(5)
Mn1 O8 Mo2 . . 101.79(19)
C1 O8 Mo1 . . 122.0(4)
Mn1 O8 Mo1 . . 101.2(2)
Mo2 O8 Mo1 . . 89.86(15)
C3 O9 Mn1 7_556 . 115.9(5)
C3 O9 Mo2 7_556 . 121.7(4)
Mn1 O9 Mo2 . . 101.2(2)
C3 O9 Mo3 7_556 7_556 122.1(4)
Mn1 O9 Mo3 . 7_556 100.39(19)
Mo2 O9 Mo3 . 7_556 90.5(2)
Mo3 O12 Mo2 7_556 . 121.2(3)
C52 C53 C54 . . 121(3)
O8 C1 C4 . . 114.6(7)
O4 C2 C4 . 7_556 113.4(6)
O9 C3 C4 7_556 . 114.0(6)
N1 C4 C3 . . 110.1(6)
N1 C4 C1 . . 103.1(6)
C3 C4 C1 . . 112.6(7)
N1 C4 C2 . 7_556 106.3(6)
C3 C4 C2 . 7_556 112.2(7)
C1 C4 C2 . 7_556 111.9(6)
N1 C5 C6 . . 111.1(7)
C7 C6 C15 . . 118.7(9)
C7 C6 C5 . . 121.2(8)
C15 C6 C5 . . 120.0(7)
C6 C7 C8 . . 120.7(9)
C13 C8 C7 . . 121.4(7)
C13 C8 C9 . . 116.0(8)
C7 C8 C9 . . 122.6(8)
C10 C9 C8 . . 123.1(9)
C9 C10 C11 . . 118.4(8)
C12 C11 C10 . . 120.2(9)
C11 C12 C13 . . 120.7(10)
C8 C13 C12 . . 121.5(8)
C8 C13 C14 . . 117.4(9)
C12 C13 C14 . . 121.1(10)
C15 C14 C13 . . 118.9(10)
C14 C15 C6 . . 122.8(8)
N3 C21 C22 . . 116.5(7)
C21 C22 C23 . . 107.9(8)
C24 C23 C22 . . 112.5(8)
N3 C25 C26 . . 114.0(9)
C25 C26 C27 . . 107.6(11)
C28 C27 C26 . . 115.0(12)
N2 C29 C30 . . 115.1(8)
C31 C30 C29 . . 113.8(9)
C32 C31 C30 . . 114.9(12)
N2 C33 C34 . . 117.0(8)
C35 C34 C33 . . 112.4(10)
C36 C35 C34 . . 114.7(10)
N2 C37 C38 . . 114.7(6)
C39 C38 C37 . . 110.3(7)
C38 C39 C40 . . 115.5(9)
C42 C41 N2 . . 114.3(7)
C41 C42 C43 . . 109.6(9)
C44 C43 C42 . . 107.5(15)
C50 C51 C52 . . 129(3)
C53 C52 C51 . . 113(2)
C53 C54 C55 . . 177(6)
C55 C55 C54 2 . 157(4)
C55 C55 C56 2 . 66.6(12)
C54 C55 C56 . . 134(4)
C5 N1 C4 . . 122.6(7)
C29 N2 C37 . . 111.7(8)
C29 N2 C33 . . 107.2(6)
C37 N2 C33 . . 111.7(7)
C29 N2 C41 . . 111.5(7)
C37 N2 C41 . . 104.5(6)
C33 N2 C41 . . 110.2(8)
C25 N3 C25 2 . 116.9(11)
C25 N3 C21 2 . 107.3(6)
C25 N3 C21 . . 106.5(6)
C25 N3 C21 2 2 106.5(6)
C25 N3 C21 . 2 107.3(6)
C21 N3 C21 . 2 112.3(10)
C55 C56 C55 2 . 47(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 O7 . 1.704(6)
Mo1 O1 . 1.693(5)
Mo1 O2 . 1.906(5)
Mo1 O3 . 1.936(5)
Mo1 O4 . 2.316(5)
Mo1 O8 . 2.399(5)
Mo2 O11 . 1.691(5)
Mo2 O10 . 1.711(6)
Mo2 O12 . 1.928(5)
Mo2 O2 . 1.933(5)
Mo2 O9 . 2.311(6)
Mo2 O8 . 2.366(5)
Mo3 O6 . 1.696(6)
Mo3 O5 . 1.705(5)
Mo3 O3 . 1.906(6)
Mo3 O12 7_556 1.912(6)
Mo3 O4 . 2.365(5)
Mo3 O9 7_556 2.400(5)
Mn1 O8 7_556 1.912(5)
Mn1 O8 . 1.912(5)
Mn1 O9 7_556 1.994(5)
Mn1 O9 . 1.994(5)
Mn1 O4 . 2.043(5)
Mn1 O4 7_556 2.043(5)
O4 C2 . 1.451(9)
O8 C1 . 1.454(8)
O9 C3 7_556 1.447(9)
O9 Mo3 7_556 2.400(5)
O12 Mo3 7_556 1.912(6)
C53 C52 . 1.396(10)
C53 C54 . 1.404(10)
C1 C4 . 1.529(10)
C2 C4 7_556 1.537(10)
C3 O9 7_556 1.447(9)
C3 C4 . 1.523(12)
C4 N1 . 1.477(10)
C4 C2 7_556 1.537(10)
C5 N1 . 1.429(9)
C5 C6 . 1.492(12)
C6 C7 . 1.363(10)
C6 C15 . 1.387(13)
C7 C8 . 1.406(12)
C8 C13 . 1.388(13)
C8 C9 . 1.410(11)
C9 C10 . 1.390(12)
C10 C11 . 1.413(13)
C11 C12 . 1.343(12)
C12 C13 . 1.420(13)
C13 C14 . 1.448(11)
C14 C15 . 1.372(14)
C21 N3 . 1.506(10)
C21 C22 . 1.513(12)
C22 C23 . 1.554(13)
C23 C24 . 1.510(13)
C25 N3 . 1.477(10)
C25 C26 . 1.544(16)
C26 C27 . 1.665(17)
C27 C28 . 1.399(9)
C29 N2 . 1.525(12)
C29 C30 . 1.531(13)
C30 C31 . 1.536(16)
C31 C32 . 1.415(19)
C33 N2 . 1.510(11)
C33 C34 . 1.513(15)
C34 C35 . 1.489(13)
C35 C36 . 1.448(15)
C37 N2 . 1.517(10)
C37 C38 . 1.552(12)
C38 C39 . 1.483(12)
C39 C40 . 1.475(13)
C41 C42 . 1.514(12)
C41 N2 . 1.523(11)
C42 C43 . 1.528(18)
C43 C44 . 1.415(9)
C51 C50 . 1.430(10)
C51 C52 . 1.437(10)
C54 C55 . 1.410(10)
C55 C55 2 1.13(5)
C55 C56 . 1.427(10)
N3 C25 2 1.477(10)
N3 C21 2 1.506(10)
C56 C55 2 1.427(10)

_cod_database_fobs_code 2021250
