#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:27:59 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700036.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_7700036
loop_
_publ_author_name
'Wei, Xiao-Qin'
'Wang, Kang-Jie'
'Wu, Dong-Qing'
'Shao, Dong'
'Shi, Le'
'Shen, Fu-Xing'
'Wei, Hai-Yan'
'Wang, Xin-Yi'
_publ_section_title
;
Two three-dimensional
[MoIII(CN)7]4--based magnets showing new
topologies and ferrimagnetic ordering below 80 K.
;
_journal_issue 24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first 8843
_journal_page_last 8852
_journal_paper_doi 10.1039/c9dt01290g
_journal_volume 48
_journal_year 2019
_chemical_formula_sum 'C11 H17 Mn2 Mo N8 O5'
_chemical_formula_weight 547.15
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_block_doi 10.5517/ccdc.csd.cc21q98c
_audit_creation_method SHELXL-2018/3
_audit_update_record
;
2019-05-13 deposited with the CCDC. 2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha 93.206(11)
_cell_angle_beta 92.618(11)
_cell_angle_gamma 107.265(10)
_cell_formula_units_Z 2
_cell_length_a 7.961(6)
_cell_length_b 8.932(6)
_cell_length_c 14.020(10)
_cell_measurement_reflns_used 905
_cell_measurement_temperature 153
_cell_measurement_theta_max 22.17
_cell_measurement_theta_min 2.72
_cell_volume 948.5(12)
_computing_cell_refinement 'Bruker SAINT'
_computing_data_collection 'Bruker APEX2'
_computing_data_reduction 'Bruker SAINT'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature 153
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0523
_diffrn_reflns_av_unetI/netI 0.1121
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 4486
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.499
_diffrn_reflns_theta_min 1.458
_exptl_absorpt_coefficient_mu 2.002
_exptl_absorpt_correction_T_max 0.3334
_exptl_absorpt_correction_T_min 0.2538
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 1.916
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description foliated
_exptl_crystal_F_000 542
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.150
_exptl_crystal_size_min 0.100
_refine_diff_density_max 1.178
_refine_diff_density_min -1.138
_refine_diff_density_rms 0.181
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.053
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 259
_refine_ls_number_reflns 3442
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.053
_refine_ls_R_factor_all 0.1011
_refine_ls_R_factor_gt 0.0633
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.7414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1504
_refine_ls_wR_factor_ref 0.1723
_reflns_Friedel_coverage 0.000
_reflns_number_gt 2291
_reflns_number_total 3442
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file c9dt01290g2.cif
_cod_data_source_block MnMoDMF
_cod_depositor_comments
'Adding full bibliography for 7700036--7700037.cif.'
_cod_database_code 7700036
_shelx_shelxl_version_number 2018/3
_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 0.690
_shelx_estimated_absorpt_t_max 0.825
_exptl_absorpt_special_details 'SADABS: Bruker, 2000'
_shelx_res_file
;
TITL a_a.res in P-1
zy.res
created by SHELXL-2018/3 at 12:48:07 on 18-Apr-2019
CELL 0.71073 7.9612 8.9318 14.0202 93.206 92.618 107.265
ZERR 2 0.0057 0.0064 0.0101 0.011 0.011 0.01
LATT 1
SFAC C H N O Mn Mo
UNIT 22 34 16 10 4 2
MERG 2
omit -4 1 1
omit 8 2 4
omit -8 3 0
omit 0 -8 7
omit 9 -1 2
omit 8 2 3
OMIT -3.00 51.00
L.S. 50
ACTA
BOND $H
FMAP 2
PLAN 50
eqiv $1 x, 1+y, z
GRID
SIZE 0.1 0.2 0.15
DFIX 1 C8 H8
TEMP 23
WGHT 0.076400 0.741400
FVAR 0.50416 0.46504
MO1 6 0.310297 0.651964 0.759767 11.00000 0.01498 0.01492 =
0.02337 -0.00019 -0.00132 0.00610
MN2 5 -0.313434 0.251040 0.854631 11.00000 0.01570 0.01610 =
0.03848 0.00098 -0.00027 0.00668
MN1 5 0.844930 0.819238 0.523999 11.00000 0.02094 0.02213 =
0.03196 0.00141 0.00036 0.00728
O1 4 0.940565 1.070536 0.579443 11.00000 0.04023 0.02806 =
0.04274 0.00823 0.00591 0.01452
AFIX 3
H1A 2 0.984638 1.079849 0.636753 11.00000 -1.20000
H1B 2 0.858287 1.112749 0.577253 11.00000 -1.20000
AFIX 0
O3 4 -0.165038 0.080895 0.883862 11.00000 0.03146 0.02529 =
0.05780 0.01399 0.00475 0.01693
N8 3 -0.185860 -0.159866 0.935585 11.00000 0.05228 0.02417 =
0.03805 -0.00058 0.00845 0.01794
N2 3 -0.065453 0.402851 0.819170 11.00000 0.03329 0.03276 =
0.02492 0.00292 0.00391 0.01325
N1 3 0.623755 0.765692 0.612727 11.00000 0.02677 0.04227 =
0.04017 0.00276 0.01525 0.00548
O2 4 0.676357 0.919651 0.416776 11.00000 0.03412 0.04954 =
0.09128 0.02227 -0.01651 0.00514
AFIX 3
H2A 2 0.736275 1.013062 0.404246 11.00000 -1.50000
H2B 2 0.586420 0.933066 0.443876 11.00000 -1.50000
AFIX 0
N7 3 0.038571 0.770195 0.619242 11.00000 0.03189 0.03435 =
0.03948 -0.00057 -0.01000 0.01478
C1 1 0.524012 0.730784 0.667457 11.00000 0.02152 0.03343 =
0.02454 0.00303 0.00120 0.01588
C2 1 0.069855 0.491611 0.800474 11.00000 0.01710 0.02377 =
0.02599 0.00445 0.00192 0.01631
N4 3 0.478582 1.032223 0.809860 11.00000 0.05327 0.01186 =
0.04115 -0.00307 -0.01105 -0.00648
C4 1 0.412466 0.899144 0.793592 11.00000 0.05788 0.01777 =
0.02154 0.00004 0.00084 0.01084
C7 1 0.136017 0.736969 0.670943 11.00000 0.01701 0.01787 =
0.02618 0.00039 -0.00102 -0.00285
C8 1 -0.220000 -0.022748 0.943862 11.00000 0.02239 0.04080 =
0.05135 0.00656 0.00309 0.01948
AFIX 3
H8 2 -0.280350 -0.024728 1.005120 11.00000 -1.50000
AFIX 0
C10 1 -0.236620 -0.274666 1.008746 11.00000 0.07209 0.02987 =
0.04977 0.02158 -0.00049 -0.00325
AFIX 137
H10A 2 -0.208089 -0.221017 1.071344 11.00000 -1.50000
H10B 2 -0.173723 -0.350769 1.001692 11.00000 -1.50000
H10C 2 -0.361080 -0.326918 1.000811 11.00000 -1.50000
AFIX 0
C9 1 -0.094745 -0.203589 0.854785 11.00000 0.05644 0.03135 =
0.05529 -0.00655 0.01146 0.02145
AFIX 137
H9A 2 -0.152161 -0.189381 0.795755 11.00000 -1.50000
H9B 2 -0.098145 -0.311722 0.856650 11.00000 -1.50000
H9C 2 0.025646 -0.138252 0.859120 11.00000 -1.50000
AFIX 0
C5 1 0.459940 0.496051 0.801524 11.00000 0.01829 0.02888 =
0.02332 -0.00246 0.01004 0.00777
C3 1 0.317222 0.689806 0.912597 11.00000 0.03412 0.02170 =
0.01887 -0.00083 0.00177 0.01399
N5 3 0.532723 0.406317 0.819445 11.00000 0.02210 0.02292 =
0.03823 0.00285 0.00200 0.01685
N3 3 0.321878 0.712162 0.993911 11.00000 0.04017 0.02778 =
0.03407 0.00427 -0.00136 0.01749
C6 1 0.239874 0.474759 0.637835 11.00000 0.01896 0.02367 =
0.03392 0.00696 0.00566 0.00155
N6 3 0.212129 0.381468 0.576983 11.00000 0.03453 0.01688 =
0.04365 -0.00819 0.00354 0.00153
AFIX 6
O4 4 0.889784 0.864550 0.247779 11.00000 0.06019 0.05604 =
0.03803 0.00773 0.00858 0.02326
AFIX 3
H4A 2 0.961492 0.902090 0.205856 11.00000 -1.50000
H4C 2 0.806561 0.905950 0.246056 11.00000 -1.50000
PART 1
AFIX 0
C11 1 -0.278341 0.360056 0.597292 21.00000 0.04028 0.04996 =
0.10209 0.00123 -0.00226 0.00327
AFIX 3
H11A 2 -0.199261 0.436317 0.561350 21.00000 -1.50000
H11B 2 -0.384061 0.390107 0.604912 21.00000 -1.50000
H11C 2 -0.222511 0.359807 0.659742 21.00000 -1.50000
AFIX 0
eadp c11 c11b
exyz c11 c11b
PART 2
C11B 1 -0.278341 0.360056 0.597292 -21.00000 0.04028 0.04996 =
0.10209 0.00123 -0.00226 0.00327
AFIX 3
H11D 2 -0.228551 0.340617 0.539092 -21.00000 -1.50000
H11E 2 -0.388091 0.381597 0.583501 -21.00000 -1.50000
H11F 2 -0.198051 0.451207 0.633182 -21.00000 -1.50000
AFIX 0
O5B 4 -0.307453 0.211928 0.653566 -21.00000 0.04952 0.03566 =
0.10167 -0.00119 -0.00828 -0.00495
AFIX 3
H5BB 2 -0.275114 0.240404 0.712518 -21.00000 -1.20000
AFIX 0
PART 1
O5A 4 -0.320440 0.210442 0.549810 21.00000 0.03784 0.06171 =
0.03969 -0.02269 0.00960 0.00344
AFIX 3
H5AB 2 -0.302533 0.220892 0.481902 21.00000 -1.50000
PART 0
AFIX 0
HKLF 4
REM a_a.res in P-1
REM wR2 = 0.1723, GooF = S = 1.053, Restrained GooF = 1.053 for all data
REM R1 = 0.0633 for 2291 Fo > 4sig(Fo) and 0.1011 for all 3442 data
REM 259 parameters refined using 1 restraints
END
WGHT 0.0750 0.8695
REM Highest difference peak 1.178, deepest hole -1.138, 1-sigma level 0.181
Q1 1 0.2208 0.7471 0.7391 11.00000 0.05 1.18
Q2 1 0.4384 0.6469 0.7246 11.00000 0.05 1.02
Q3 1 0.3857 0.5488 0.7834 11.00000 0.05 0.90
Q4 1 0.2791 0.5541 0.7589 11.00000 0.05 0.86
Q5 1 0.1973 0.5611 0.8247 11.00000 0.05 0.85
Q6 1 0.1961 0.6187 0.7259 11.00000 0.05 0.84
Q7 1 0.2143 0.5450 0.6821 11.00000 0.05 0.84
Q8 1 0.5866 0.3679 0.8375 11.00000 0.05 0.81
Q9 1 0.4413 0.7174 0.6849 11.00000 0.05 0.72
Q10 1 -0.2492 0.5271 0.6163 11.00000 0.05 0.71
Q11 1 0.4238 0.6867 0.7890 11.00000 0.05 0.71
Q12 1 0.2917 0.6741 0.8612 11.00000 0.05 0.65
Q13 1 0.4618 0.4014 0.8589 11.00000 0.05 0.64
Q14 1 -0.2469 0.1433 0.6200 11.00000 0.05 0.64
Q15 1 -0.4113 0.2458 0.8394 11.00000 0.05 0.63
Q16 1 0.9210 0.8253 0.5815 11.00000 0.05 0.63
Q17 1 -0.3325 0.2147 0.4346 11.00000 0.05 0.63
Q18 1 0.7001 0.7801 0.6219 11.00000 0.05 0.63
Q19 1 0.4224 0.2564 0.8656 11.00000 0.05 0.63
Q20 1 0.3084 0.8229 0.8220 11.00000 0.05 0.61
Q21 1 -0.2173 0.3510 0.8428 11.00000 0.05 0.61
Q22 1 -0.3796 0.1445 0.8669 11.00000 0.05 0.61
Q23 1 0.8800 1.0768 0.6622 11.00000 0.05 0.61
Q24 1 -0.3132 0.1186 1.0461 11.00000 0.05 0.60
Q25 1 0.3636 0.7544 1.0520 11.00000 0.05 0.60
Q26 1 -0.1665 -0.0217 0.9528 11.00000 0.05 0.59
Q27 1 0.0283 -0.1778 0.8456 11.00000 0.05 0.58
Q28 1 -0.0222 0.4528 0.6132 11.00000 0.05 0.57
Q29 1 0.8242 1.0777 0.3384 11.00000 0.05 0.57
Q30 1 0.4435 0.6643 0.8760 11.00000 0.05 0.56
Q31 1 0.3038 0.7388 0.7777 11.00000 0.05 0.55
Q32 1 -0.3394 0.2348 0.6585 11.00000 0.05 0.55
Q33 1 0.3095 0.5225 0.9599 11.00000 0.05 0.55
Q34 1 0.5336 0.7268 0.8014 11.00000 0.05 0.54
Q35 1 -0.1954 0.0383 1.0189 11.00000 0.05 0.54
Q36 1 -0.0852 -0.3587 0.9957 11.00000 0.05 0.54
Q37 1 0.4184 0.7677 0.8400 11.00000 0.05 0.54
Q38 1 0.3356 0.8015 0.8056 11.00000 0.05 0.53
Q39 1 -0.5290 0.5277 0.5572 11.00000 0.05 0.53
Q40 1 0.9146 1.0888 0.7197 11.00000 0.05 0.53
Q41 1 0.1944 0.6692 0.7892 11.00000 0.05 0.53
Q42 1 0.9509 0.9436 0.5899 11.00000 0.05 0.53
Q43 1 1.0402 1.1190 0.5347 11.00000 0.05 0.52
Q44 1 0.2785 0.8775 0.7422 11.00000 0.05 0.52
Q45 1 0.1585 0.7988 0.9609 11.00000 0.05 0.52
Q46 1 -0.0213 0.0106 0.9529 11.00000 0.05 0.51
Q47 1 0.4240 0.5025 0.6984 11.00000 0.05 0.51
Q48 1 -0.5000 0.5000 0.5000 10.50000 0.05 0.50
Q49 1 0.3629 0.6719 0.9911 11.00000 0.05 0.50
Q50 1 0.6033 1.0962 0.4057 11.00000 0.05 0.50
;
_shelx_res_checksum 28816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.31030(10) 0.65196(9) 0.75977(6) 0.0176(2) Uani 1 1 d . . . . .
Mn2 Mn -0.31343(18) 0.25104(16) 0.85463(11) 0.0231(4) Uani 1 1 d . . . . .
Mn1 Mn 0.84493(19) 0.81924(17) 0.52400(11) 0.0249(4) Uani 1 1 d . . . . .
O1 O 0.9406(9) 1.0705(8) 0.5794(5) 0.0358(18) Uani 1 1 d . . . . .
H1A H 0.984638 1.079849 0.636753 0.043 Uiso 1 1 d R U . . .
H1B H 0.858287 1.112749 0.577253 0.043 Uiso 1 1 d R U . . .
O3 O -0.1650(9) 0.0809(8) 0.8839(6) 0.0359(18) Uani 1 1 d . . . . .
N8 N -0.1859(13) -0.1599(10) 0.9356(6) 0.037(2) Uani 1 1 d . . . . .
N2 N -0.0655(11) 0.4029(10) 0.8192(6) 0.029(2) Uani 1 1 d . . . . .
N1 N 0.6238(11) 0.7657(11) 0.6127(7) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.6764(10) 0.9197(10) 0.4168(7) 0.060(3) Uani 1 1 d . . . . .
H2A H 0.736275 1.013062 0.404246 0.090 Uiso 1 1 d R U . . .
H2B H 0.586420 0.933066 0.443876 0.090 Uiso 1 1 d R U . . .
N7 N 0.0386(11) 0.7702(10) 0.6192(6) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.5240(13) 0.7308(11) 0.6675(7) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.0699(12) 0.4916(11) 0.8005(7) 0.020(2) Uani 1 1 d . . . . .
N4 N 0.4786(13) 1.0322(9) 0.8099(7) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.4125(15) 0.8991(11) 0.7936(7) 0.033(3) Uani 1 1 d . . . . .
C7 C 0.1360(12) 0.7370(10) 0.6709(7) 0.022(2) Uani 1 1 d . . . . .
C8 C -0.2200(13) -0.0227(13) 0.9439(8) 0.036(3) Uani 1 1 d D . . . .
H8 H -0.280350 -0.024728 1.005120 0.054 Uiso 1 1 d DR U . . .
C10 C -0.2366(18) -0.2747(13) 1.0087(9) 0.054(4) Uani 1 1 d . . . . .
H10A H -0.208089 -0.221017 1.071344 0.081 Uiso 1 1 calc R U . . .
H10B H -0.173723 -0.350769 1.001692 0.081 Uiso 1 1 calc R U . . .
H10C H -0.361080 -0.326918 1.000811 0.081 Uiso 1 1 calc R U . . .
C9 C -0.0947(16) -0.2036(13) 0.8548(9) 0.046(3) Uani 1 1 d . . . . .
H9A H -0.152161 -0.189381 0.795755 0.069 Uiso 1 1 calc R U . . .
H9B H -0.098145 -0.311722 0.856650 0.069 Uiso 1 1 calc R U . . .
H9C H 0.025646 -0.138252 0.859120 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4599(12) 0.4961(11) 0.8015(7) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.3172(13) 0.6898(11) 0.9126(7) 0.024(2) Uani 1 1 d . . . . .
N5 N 0.5327(10) 0.4063(9) 0.8194(6) 0.0255(19) Uani 1 1 d . . . . .
N3 N 0.3219(11) 0.7122(9) 0.9939(7) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.2399(12) 0.4748(12) 0.6378(7) 0.026(2) Uani 1 1 d . . . . .
N6 N 0.2121(11) 0.3815(10) 0.5770(7) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.8898(11) 0.8645(10) 0.2478(5) 0.050(2) Uani 1 1 d G . . . .
H4A H 0.961492 0.902090 0.205856 0.075 Uiso 1 1 d R U . . .
H4C H 0.806561 0.905950 0.246056 0.075 Uiso 1 1 d R U . . .
C11 C -0.2783(17) 0.3601(16) 0.5973(12) 0.067(4) Uani 0.47(2) 1 d . . P A 1
H11A H -0.199261 0.436317 0.561350 0.100 Uiso 0.47(2) 1 d R U P A 1
H11B H -0.384061 0.390107 0.604912 0.100 Uiso 0.47(2) 1 d R U P A 1
H11C H -0.222511 0.359807 0.659742 0.100 Uiso 0.47(2) 1 d R U P A 1
C11B C -0.2783(17) 0.3601(16) 0.5973(12) 0.067(4) Uani 0.53(2) 1 d . . P A 2
H11D H -0.228551 0.340617 0.539092 0.100 Uiso 0.53(2) 1 d R U P A 2
H11E H -0.388091 0.381597 0.583501 0.100 Uiso 0.53(2) 1 d R U P A 2
H11F H -0.198051 0.451207 0.633182 0.100 Uiso 0.53(2) 1 d R U P A 2
O5B O -0.307(2) 0.2119(18) 0.6536(15) 0.067(7) Uani 0.53(2) 1 d . . P A 2
H5BB H -0.275114 0.240404 0.712518 0.080 Uiso 0.53(2) 1 d R U P A 2
O5A O -0.320(2) 0.210(2) 0.5498(13) 0.050(6) Uani 0.47(2) 1 d . . P A 1
H5AB H -0.302533 0.220892 0.481902 0.075 Uiso 0.47(2) 1 d R U P A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0150(4) 0.0149(4) 0.0234(5) -0.0002(3) -0.0013(3) 0.0061(3)
Mn2 0.0157(7) 0.0161(8) 0.0385(9) 0.0010(7) -0.0003(6) 0.0067(6)
Mn1 0.0209(8) 0.0221(8) 0.0320(9) 0.0014(7) 0.0004(6) 0.0073(7)
O1 0.040(4) 0.028(4) 0.043(5) 0.008(3) 0.006(4) 0.015(4)
O3 0.031(4) 0.025(4) 0.058(5) 0.014(4) 0.005(4) 0.017(3)
N8 0.052(6) 0.024(5) 0.038(5) -0.001(4) 0.008(5) 0.018(4)
N2 0.033(5) 0.033(5) 0.025(5) 0.003(4) 0.004(4) 0.013(4)
N1 0.027(5) 0.042(6) 0.040(6) 0.003(5) 0.015(4) 0.005(4)
O2 0.034(5) 0.050(5) 0.091(7) 0.022(5) -0.017(5) 0.005(4)
N7 0.032(5) 0.034(5) 0.039(5) -0.001(4) -0.010(4) 0.015(4)
C1 0.022(5) 0.033(6) 0.025(5) 0.003(5) 0.001(4) 0.016(5)
C2 0.017(5) 0.024(5) 0.026(5) 0.004(4) 0.002(4) 0.016(4)
N4 0.053(6) 0.012(5) 0.041(6) -0.003(4) -0.011(5) -0.006(4)
C4 0.058(7) 0.018(6) 0.022(5) 0.000(4) 0.001(5) 0.011(5)
C7 0.017(5) 0.018(5) 0.026(5) 0.000(4) -0.001(4) -0.003(4)
C8 0.022(5) 0.041(7) 0.051(7) 0.007(6) 0.003(5) 0.019(5)
C10 0.072(9) 0.030(7) 0.050(8) 0.022(6) 0.000(7) -0.003(6)
C9 0.056(8) 0.031(7) 0.055(8) -0.007(6) 0.011(6) 0.021(6)
C5 0.018(5) 0.029(5) 0.023(5) -0.002(4) 0.010(4) 0.008(4)
C3 0.034(6) 0.022(5) 0.019(5) -0.001(4) 0.002(4) 0.014(5)
N5 0.022(4) 0.023(4) 0.038(5) 0.003(4) 0.002(4) 0.017(4)
N3 0.040(5) 0.028(5) 0.034(6) 0.004(4) -0.001(4) 0.017(4)
C6 0.019(5) 0.024(5) 0.034(6) 0.007(5) 0.006(4) 0.002(4)
N6 0.035(5) 0.017(4) 0.044(6) -0.008(4) 0.004(4) 0.002(4)
O4 0.060(6) 0.056(5) 0.038(5) 0.008(4) 0.009(4) 0.023(5)
C11 0.040(8) 0.050(9) 0.102(13) 0.001(9) -0.002(8) 0.003(7)
C11B 0.040(8) 0.050(9) 0.102(13) 0.001(9) -0.002(8) 0.003(7)
O5B 0.050(11) 0.036(10) 0.102(18) -0.001(10) -0.008(10) -0.005(8)
O5A 0.038(10) 0.062(13) 0.040(12) -0.023(9) 0.010(8) 0.003(9)
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'
Mn Mn 0.3368 0.7283 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4 Mo1 C2 128.7(4) . .
C4 Mo1 C3 73.0(4) . .
C2 Mo1 C3 75.0(4) . .
C4 Mo1 C7 78.8(4) . .
C2 Mo1 C7 83.7(3) . .
C3 Mo1 C7 119.7(3) . .
C4 Mo1 C1 75.0(4) . .
C2 Mo1 C1 154.0(4) . .
C3 Mo1 C1 127.9(4) . .
C7 Mo1 C1 92.3(3) . .
C4 Mo1 C5 120.6(4) . .
C2 Mo1 C5 91.5(3) . .
C3 Mo1 C5 80.2(3) . .
C7 Mo1 C5 157.0(4) . .
C1 Mo1 C5 82.1(3) . .
C4 Mo1 C6 141.9(4) . .
C2 Mo1 C6 77.7(3) . .
C3 Mo1 C6 145.1(4) . .
C7 Mo1 C6 77.8(4) . .
C1 Mo1 C6 76.4(4) . .
C5 Mo1 C6 79.2(4) . .
N2 Mn2 N3 105.9(3) . 2_567
N2 Mn2 N5 96.4(3) . 1_455
N3 Mn2 N5 95.0(3) 2_567 1_455
N2 Mn2 N4 143.9(3) . 1_445
N3 Mn2 N4 106.6(4) 2_567 1_445
N5 Mn2 N4 95.8(3) 1_455 1_445
N2 Mn2 O3 85.2(3) . .
N3 Mn2 O3 87.5(3) 2_567 .
N5 Mn2 O3 176.5(3) 1_455 .
N4 Mn2 O3 81.1(3) 1_445 .
N2 Mn2 H5BB 66.5 . .
N3 Mn2 H5BB 172.3 2_567 .
N5 Mn2 H5BB 85.2 1_455 .
N4 Mn2 H5BB 81.0 1_445 .
O3 Mn2 H5BB 92.6 . .
N6 Mn1 N7 100.2(3) 2_666 1_655
N6 Mn1 N1 103.9(3) 2_666 .
N7 Mn1 N1 99.5(4) 1_655 .
N6 Mn1 O1 158.5(3) 2_666 .
N7 Mn1 O1 89.4(3) 1_655 .
N1 Mn1 O1 93.4(3) . .
N6 Mn1 O1 83.5(3) 2_666 2_776
N7 Mn1 O1 90.9(3) 1_655 2_776
N1 Mn1 O1 165.9(3) . 2_776
O1 Mn1 O1 77.1(3) . 2_776
N6 Mn1 O2 86.1(3) 2_666 .
N7 Mn1 O2 168.8(3) 1_655 .
N1 Mn1 O2 87.8(3) . .
O1 Mn1 O2 81.6(3) . .
O1 Mn1 O2 80.6(3) 2_776 .
Mn1 O1 Mn1 102.9(3) . 2_776
Mn1 O1 H1A 111.0 . .
Mn1 O1 H1A 110.9 2_776 .
Mn1 O1 H1B 111.3 . .
Mn1 O1 H1B 111.2 2_776 .
H1A O1 H1B 109.3 . .
C8 O3 Mn2 119.8(6) . .
C8 N8 C9 122.1(9) . .
C8 N8 C10 121.0(10) . .
C9 N8 C10 116.8(9) . .
C2 N2 Mn2 177.6(7) . .
C1 N1 Mn1 170.1(9) . .
Mn1 O2 H2A 109.5 . .
Mn1 O2 H2B 110.2 . .
H2A O2 H2B 103.9 . .
C7 N7 Mn1 176.6(8) . 1_455
N1 C1 Mo1 173.6(9) . .
N2 C2 Mo1 177.3(8) . .
C4 N4 Mn2 158.4(9) . 1_665
N4 C4 Mo1 175.3(10) . .
N7 C7 Mo1 174.2(9) . .
O3 C8 N8 120.8(10) . .
O3 C8 H8 134.4 . .
N8 C8 H8 104.6 . .
N8 C10 H10A 109.5 . .
N8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N8 C9 H9A 109.5 . .
N8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N5 C5 Mo1 175.7(8) . .
N3 C3 Mo1 179.0(9) . .
C5 N5 Mn2 176.0(8) . 1_655
C3 N3 Mn2 176.5(9) . 2_567
N6 C6 Mo1 176.0(9) . .
C6 N6 Mn1 172.0(9) . 2_666
H4A O4 H4C 109.5 . .
O5A C11 H11A 110.4 . .
O5A C11 H11B 110.0 . .
H11A C11 H11B 108.8 . .
O5A C11 H11C 110.0 . .
H11A C11 H11C 108.9 . .
H11B C11 H11C 108.7 . .
O5B C11B H11D 107.3 . .
O5B C11B H11E 110.8 . .
H11D C11B H11E 109.9 . .
O5B C11B H11F 111.1 . .
H11D C11B H11F 109.3 . .
H11E C11B H11F 108.5 . .
C11B O5B H5BB 108.7 . .
C11 O5A H5AB 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C4 2.131(10) .
Mo1 C2 2.146(10) .
Mo1 C3 2.146(10) .
Mo1 C7 2.151(10) .
Mo1 C1 2.158(10) .
Mo1 C5 2.171(10) .
Mo1 C6 2.197(11) .
Mn2 N2 2.135(9) .
Mn2 N3 2.138(9) 2_567
Mn2 N5 2.167(7) 1_455
Mn2 N4 2.191(9) 1_445
Mn2 O3 2.228(6) .
Mn2 H5BB 2.0307 .
Mn1 N6 2.144(9) 2_666
Mn1 N7 2.152(9) 1_655
Mn1 N1 2.155(9) .
Mn1 O1 2.227(7) .
Mn1 O1 2.319(7) 2_776
Mn1 O2 2.355(8) .
O1 H1A 0.8515 .
O1 H1B 0.8475 .
O3 C8 1.279(12) .
N8 C8 1.331(12) .
N8 C9 1.468(13) .
N8 C10 1.475(13) .
N2 C2 1.183(12) .
N1 C1 1.119(12) .
O2 H2A 0.8616 .
O2 H2B 0.8614 .
N7 C7 1.151(12) .
N4 C4 1.153(12) .
C8 H8 1.0016 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C5 N5 1.152(11) .
C3 N3 1.143(12) .
C6 N6 1.125(13) .
O4 H4A 0.8502 .
O4 H4C 0.8493 .
C11 O5A 1.40(2) .
C11 H11A 0.9629 .
C11 H11B 0.9649 .
C11 H11C 0.9641 .
C11B O5B 1.54(2) .
C11B H11D 0.9527 .
C11B H11E 0.9625 .
C11B H11F 0.9698 .
O5B H5BB 0.8557 .
O5A H5AB 0.9746 .