#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:35:30 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230696.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_7230696
loop_
_publ_author_name
'Daigre, Gilles'
'Lemoine, Pierric'
'Pham, Thi Diep'
'Demange, Valérie'
'Gautier, Régis'
'Naumov, Nikolay G.'
'Ledneva, Alexandra'
'Amela-Cortes, Maria'
'Dumait, Noée'
'Audebrand, Nathalie'
'Cordier, Stéphane'
_publ_section_title
;
 Low dimensional solids based on Mo6 cluster cyanides and Mn2+, Mn3+ or
 Cd2+ metal ions: crystal chemistry, magnetic and optical properties
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3396
_journal_paper_doi               10.1039/C8CE00113H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C6 Br6 Cs0.68 Mn Mo6 N6 O2 S2'
_chemical_formula_weight         1451.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-19 deposited with the CCDC.
2018-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5490(8)
_cell_length_b                   10.3084(4)
_cell_length_c                   13.7398(5)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      39.89
_cell_measurement_theta_min      2.97
_cell_volume                     2768.83(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15682
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.355
_diffrn_reflns_theta_min         3.460
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    12.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7479
_exptl_transmission_factor_min   0.5406
_refine_diff_density_max         3.638
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       0.00060(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0488P)²+22.7688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3353
_reflns_number_total             4642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00113h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7230695--7230700.cif.'
_cod_database_code               7230696
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.30244(2) 0.7500 0.63651(3) 0.01017(7) Uani 1 2 d S T P
Mo2 Mo 0.30696(2) 0.62257(2) 0.80194(2) 0.01138(6) Uani 1 1 d . . .
Br1 Br 0.41123(3) 0.7500 0.74095(5) 0.01586(12) Uani 0.5 2 d S T P
S1 S 0.41123(3) 0.7500 0.74095(5) 0.01586(12) Uani 0.5 2 d S T P
Br2 Br 0.30045(2) 0.49724(3) 0.63801(3) 0.01578(8) Uani 0.8334 1 d . . P
S2 S 0.30045(2) 0.49724(3) 0.63801(3) 0.01578(8) Uani 0.1666 1 d . . P
Br3 Br 0.19028(3) 0.7500 0.53507(4) 0.01478(10) Uani 0.8335 2 d S T P
S3 S 0.19028(3) 0.7500 0.53507(4) 0.01478(10) Uani 0.1665 2 d S T P
C1 C 0.3686(3) 0.7500 0.5076(4) 0.0193(8) Uani 1 2 d S T P
C2 C 0.3788(2) 0.4749(4) 0.8554(3) 0.0247(7) Uani 1 1 d . . .
N2 N 0.42058(19) 0.3999(4) 0.8754(3) 0.0317(8) Uani 1 1 d . . .
N1 N 0.4073(3) 0.7500 0.4427(4) 0.0321(11) Uani 1 2 d S T P
Mn1 Mn 0.5000 0.2500 0.87747(7) 0.01245(16) Uani 1 4 d S T P
O1 O 0.5000 0.2500 0.7151(5) 0.052(3) Uani 1 4 d S T P
O2 O 0.5000 0.2871(11) 1.0384(6) 0.041(3) Uani 0.5 2 d S T P
Cs1 Cs 0.5000 1.01520(12) 0.42753(14) 0.0429(3) Uani 0.3371 2 d S T P
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
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'
S S 0.1246 0.1234 '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
C1 Mo1 Br1 87.86(14) . .
C1 Mo1 Br3 93.70(14) . .
Br1 Mo1 Br3 178.43(2) . .
C1 Mo1 S2 90.869(11) . 11_575
Br1 Mo1 S2 90.456(11) . 11_575
Br3 Mo1 S2 89.521(11) . 11_575
C1 Mo1 Br2 90.869(11) . 11_575
Br1 Mo1 Br2 90.456(11) . 11_575
Br3 Mo1 Br2 89.521(11) . 11_575
S2 Mo1 Br2 0.0 11_575 11_575
C1 Mo1 Br2 90.869(11) . .
Br1 Mo1 Br2 90.457(11) . .
Br3 Mo1 Br2 89.520(11) . .
S2 Mo1 Br2 178.1 11_575 .
Br2 Mo1 Br2 178.07(2) 11_575 .
C1 Mo1 Mo2 132.76(10) . .
Br1 Mo1 Mo2 59.214(15) . .
Br3 Mo1 Mo2 119.508(15) . .
S2 Mo1 Mo2 119.583(15) 11_575 .
Br2 Mo1 Mo2 119.583(15) 11_575 .
Br2 Mo1 Mo2 59.581(11) . .
C1 Mo1 Mo2 132.76(10) . 11_575
Br1 Mo1 Mo2 59.215(15) . 11_575
Br3 Mo1 Mo2 119.508(15) . 11_575
S2 Mo1 Mo2 59.581(11) 11_575 11_575
Br2 Mo1 Mo2 59.581(11) 11_575 11_575
Br2 Mo1 Mo2 119.583(15) . 11_575
Mo2 Mo1 Mo2 60.010(14) . 11_575
C1 Mo1 Mo2 137.23(10) . 7_546
Br1 Mo1 Mo2 119.393(18) . 7_546
Br3 Mo1 Mo2 59.323(13) . 7_546
S2 Mo1 Mo2 118.773(15) 11_575 7_546
Br2 Mo1 Mo2 118.773(15) 11_575 7_546
Br2 Mo1 Mo2 59.305(11) . 7_546
Mo2 Mo1 Mo2 60.185(12) . 7_546
Mo2 Mo1 Mo2 89.933(13) 11_575 7_546
C2 Mo2 Br1 87.48(11) . .
C2 Mo2 S3 92.78(11) . 13_566
Br1 Mo2 S3 90.355(18) . 13_566
C2 Mo2 Br3 92.78(11) . 13_566
Br1 Mo2 Br3 90.355(18) . 13_566
S3 Mo2 Br3 0.0 13_566 13_566
C2 Mo2 Br2 88.68(11) . .
Br1 Mo2 Br2 90.589(17) . .
S3 Mo2 Br2 178.296(17) 13_566 .
Br3 Mo2 Br2 178.296(17) 13_566 .
C2 Mo2 S2 93.78(11) . 7_546
Br1 Mo2 S2 178.739(18) . 7_546
S3 Mo2 S2 89.683(15) 13_566 7_546
Br3 Mo2 S2 89.683(15) 13_566 7_546
Br2 Mo2 S2 89.3 . 7_546
C2 Mo2 Br2 93.78(11) . 7_546
Br1 Mo2 Br2 178.739(18) . 7_546
S3 Mo2 Br2 89.683(15) 13_566 7_546
Br3 Mo2 Br2 89.683(15) 13_566 7_546
Br2 Mo2 Br2 89.342(17) . 7_546
S2 Mo2 Br2 0.0 7_546 7_546
C2 Mo2 Mo1 131.09(11) . .
Br1 Mo2 Mo1 59.204(17) . .
S3 Mo2 Mo1 119.602(12) 13_566 .
Br3 Mo2 Mo1 119.602(12) 13_566 .
Br2 Mo2 Mo1 59.813(11) . .
S2 Mo2 Mo1 119.738(15) 7_546 .
Br2 Mo2 Mo1 119.738(15) 7_546 .
C2 Mo2 Mo2 133.83(12) . 11_575
Br1 Mo2 Mo2 59.206(9) . 11_575
S3 Mo2 Mo2 59.612(8) 13_566 11_575
Br3 Mo2 Mo2 59.612(8) 13_566 11_575
Br2 Mo2 Mo2 119.801(10) . 11_575
S2 Mo2 Mo2 119.798(10) 7_546 11_575
Br2 Mo2 Mo2 119.798(10) 7_546 11_575
Mo1 Mo2 Mo2 59.995(7) . 11_575
C2 Mo2 Mo2 135.94(12) . 7_546
Br1 Mo2 Mo2 119.512(19) . 7_546
S3 Mo2 Mo2 118.872(16) 13_566 7_546
Br3 Mo2 Mo2 118.872(16) 13_566 7_546
Br2 Mo2 Mo2 59.424(12) . 7_546
S2 Mo2 Mo2 59.423(12) 7_546 7_546
Br2 Mo2 Mo2 59.423(12) 7_546 7_546
Mo1 Mo2 Mo2 60.315(11) . 7_546
Mo2 Mo2 Mo2 90.0 11_575 7_546
Mo1 Br1 Mo2 61.582(16) . .
Mo1 Br1 Mo2 61.582(16) . 11_575
Mo2 Br1 Mo2 61.589(19) . 11_575
Mo1 Br1 Cs1 92.19(2) . 10_556
Mo2 Br1 Cs1 103.736(17) . 10_556
Mo2 Br1 Cs1 153.44(3) 11_575 10_556
Mo1 Br1 Cs1 92.19(2) . 9_676
Mo2 Br1 Cs1 153.44(3) . 9_676
Mo2 Br1 Cs1 103.737(17) 11_575 9_676
Cs1 Br1 Cs1 79.83(4) 10_556 9_676
Mo2 Br2 Mo2 61.153(13) . 7_546
Mo2 Br2 Mo1 60.606(12) . .
Mo2 Br2 Mo1 61.161(12) 7_546 .
Mo2 Br2 Cs1 97.13(3) . 10_556
Mo2 Br2 Cs1 146.56(2) 7_546 10_556
Mo1 Br2 Cs1 86.42(2) . 10_556
Mo2 Br3 Mo2 60.774(16) 13_566 7_546
Mo2 Br3 Mo1 61.302(13) 13_566 .
Mo2 Br3 Mo1 61.302(13) 7_546 .
N1 C1 Mo1 175.9(5) . .
N1 C1 Cs1 74.4(3) . 9_676
Mo1 C1 Cs1 102.62(14) . 9_676
N1 C1 Cs1 74.4(3) . 10_556
Mo1 C1 Cs1 102.62(14) . 10_556
Cs1 C1 Cs1 83.36(11) 9_676 10_556
N1 C1 Cs1 50.24(17) . .
Mo1 C1 Cs1 127.94(11) . .
Cs1 C1 Cs1 30.71(6) 9_676 .
Cs1 C1 Cs1 94.04(12) 10_556 .
N1 C1 Cs1 50.24(17) . 2_665
Mo1 C1 Cs1 127.94(11) . 2_665
Cs1 C1 Cs1 94.04(12) 9_676 2_665
Cs1 C1 Cs1 30.71(6) 10_556 2_665
Cs1 C1 Cs1 88.75(11) . 2_665
N2 C2 Mo2 173.1(4) . .
C2 N2 Mn1 167.0(4) . .
C1 N1 Cs1 113.9(2) . .
C1 N1 Cs1 113.9(2) . 2_665
Cs1 N1 Cs1 112.59(16) . 2_665
C1 N1 Cs1 86.9(3) . 9_676
Cs1 N1 Cs1 34.31(7) . 9_676
Cs1 N1 Cs1 108.73(17) 2_665 9_676
C1 N1 Cs1 86.9(3) . 10_556
Cs1 N1 Cs1 108.73(17) . 10_556
Cs1 N1 Cs1 34.31(7) 2_665 10_556
Cs1 N1 Cs1 87.18(15) 9_676 10_556
N2 Mn1 N2 89.7(2) . 11_565
N2 Mn1 N2 90.3(2) . 12_655
N2 Mn1 N2 178.5(2) 11_565 12_655
N2 Mn1 N2 178.5(2) . 2_655
N2 Mn1 N2 90.3(2) 11_565 2_655
N2 Mn1 N2 89.7(2) 12_655 2_655
N2 Mn1 O1 89.24(12) . .
N2 Mn1 O1 89.24(12) 11_565 .
N2 Mn1 O1 89.24(12) 12_655 .
N2 Mn1 O1 89.24(12) 2_655 .
N2 Mn1 O2 83.8(2) . .
N2 Mn1 O2 97.7(2) 11_565 .
N2 Mn1 O2 83.8(2) 12_655 .
N2 Mn1 O2 97.7(2) 2_655 .
O1 Mn1 O2 170.2(3) . .
N2 Mn1 O2 97.7(2) . 2_655
N2 Mn1 O2 83.8(2) 11_565 2_655
N2 Mn1 O2 97.7(2) 12_655 2_655
N2 Mn1 O2 83.8(2) 2_655 2_655
O1 Mn1 O2 170.2(3) . 2_655
O2 Mn1 O2 19.6(6) . 2_655
Mn1 O1 Cs1 125.63(10) . 9_666
Mn1 O1 Cs1 125.63(10) . 10_556
Cs1 O1 Cs1 108.7(2) 9_666 10_556
O2 O2 Mn1 80.2(3) 2_655 .
Cs1 Cs1 N1 78.94(12) 9_676 2_665
Cs1 Cs1 N1 78.94(12) 9_676 .
N1 Cs1 N1 66.92(17) 2_665 .
Cs1 Cs1 O1 116.69(13) 9_676 9_666
N1 Cs1 O1 50.26(11) 2_665 9_666
N1 Cs1 O1 50.26(11) . 9_666
Cs1 Cs1 N1 66.75(10) 9_676 9_676
N1 Cs1 N1 104.89(13) 2_665 9_676
N1 Cs1 N1 145.69(7) . 9_676
O1 Cs1 N1 148.92(8) 9_666 9_676
Cs1 Cs1 N1 66.75(10) 9_676 10_566
N1 Cs1 N1 145.69(7) 2_665 10_566
N1 Cs1 N1 104.89(13) . 10_566
O1 Cs1 N1 148.92(8) 9_666 10_566
N1 Cs1 N1 62.15(16) 9_676 10_566
Cs1 Cs1 C1 82.04(10) 9_676 9_676
N1 Cs1 C1 98.55(10) 2_665 9_676
N1 Cs1 C1 157.93(14) . 9_676
O1 Cs1 C1 133.09(8) 9_666 9_676
N1 Cs1 C1 18.72(11) 9_676 9_676
N1 Cs1 C1 77.36(11) 10_566 9_676
Cs1 Cs1 C1 82.04(10) 9_676 10_566
N1 Cs1 C1 157.93(14) 2_665 10_566
N1 Cs1 C1 98.55(10) . 10_566
O1 Cs1 C1 133.09(8) 9_666 10_566
N1 Cs1 C1 77.36(11) 9_676 10_566
N1 Cs1 C1 18.72(11) 10_566 10_566
C1 Cs1 C1 89.75(12) 9_676 10_566
Cs1 Cs1 Br1 134.91(7) 9_676 10_566
N1 Cs1 Br1 145.72(11) 2_665 10_566
N1 Cs1 Br1 108.60(10) . 10_566
O1 Cs1 Br1 99.44(10) 9_666 10_566
N1 Cs1 Br1 96.13(8) 9_676 10_566
N1 Cs1 Br1 68.40(8) 10_566 10_566
C1 Cs1 Br1 92.76(7) 9_676 10_566
C1 Cs1 Br1 53.05(8) 10_566 10_566
Cs1 Cs1 S1 134.91(7) 9_676 10_566
N1 Cs1 S1 145.72(11) 2_665 10_566
N1 Cs1 S1 108.60(10) . 10_566
O1 Cs1 S1 99.44(10) 9_666 10_566
N1 Cs1 S1 96.13(8) 9_676 10_566
N1 Cs1 S1 68.40(8) 10_566 10_566
C1 Cs1 S1 92.76(7) 9_676 10_566
C1 Cs1 S1 53.05(8) 10_566 10_566
Br1 Cs1 S1 0.000(17) 10_566 10_566
Cs1 Cs1 Br1 134.91(7) 9_676 9_676
N1 Cs1 Br1 108.60(10) 2_665 9_676
N1 Cs1 Br1 145.72(11) . 9_676
O1 Cs1 Br1 99.44(10) 9_666 9_676
N1 Cs1 Br1 68.40(8) 9_676 9_676
N1 Cs1 Br1 96.13(8) 10_566 9_676
C1 Cs1 Br1 53.05(8) 9_676 9_676
C1 Cs1 Br1 92.76(7) 10_566 9_676
Br1 Cs1 Br1 54.79(3) 10_566 9_676
S1 Cs1 Br1 54.8 10_566 9_676
Cs1 Cs1 S1 134.91(7) 9_676 9_676
N1 Cs1 S1 108.60(10) 2_665 9_676
N1 Cs1 S1 145.72(11) . 9_676
O1 Cs1 S1 99.44(10) 9_666 9_676
N1 Cs1 S1 68.40(8) 9_676 9_676
N1 Cs1 S1 96.13(8) 10_566 9_676
C1 Cs1 S1 53.05(8) 9_676 9_676
C1 Cs1 S1 92.76(7) 10_566 9_676
Br1 Cs1 S1 54.79(3) 10_566 9_676
S1 Cs1 S1 54.79(3) 10_566 9_676
Br1 Cs1 S1 0.000(16) 9_676 9_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 2.193(5) .
Mo1 Br1 2.5654(7) .
Mo1 Br3 2.5981(6) .
Mo1 S2 2.6059(4) 11_575
Mo1 Br2 2.6059(4) 11_575
Mo1 Br2 2.6060(4) .
Mo1 Mo2 2.6267(4) .
Mo1 Mo2 2.6267(4) 11_575
Mo1 Mo2 2.6484(4) 7_546
Mo2 C2 2.197(4) .
Mo2 Br1 2.5657(6) .
Mo2 S3 2.5968(5) 13_566
Mo2 Br3 2.5968(5) 13_566
Mo2 Br2 2.5998(4) .
Mo2 S2 2.5998(4) 7_546
Mo2 Br2 2.5998(4) 7_546
Mo2 Mo2 2.6271(5) 11_575
Mo2 Mo2 2.6450(5) 7_546
Br1 Mo2 2.5658(6) 11_575
Br1 Cs1 3.7720(15) 10_556
Br1 Cs1 3.7720(15) 9_676
Br2 Mo2 2.5998(4) 7_546
Br2 Cs1 4.0078(6) 10_556
Br3 Mo2 2.5968(5) 13_566
Br3 Mo2 2.5968(5) 7_546
C1 N1 1.170(7) .
C1 Cs1 3.640(4) 9_676
C1 Cs1 3.640(4) 10_556
C1 Cs1 3.909(4) .
C1 Cs1 3.909(4) 2_665
C2 N2 1.158(5) .
N2 Mn1 2.191(3) .
N1 Cs1 3.286(3) .
N1 Cs1 3.286(3) 2_665
N1 Cs1 3.510(5) 9_676
N1 Cs1 3.510(5) 10_556
Mn1 N2 2.191(3) 11_565
Mn1 N2 2.191(3) 12_655
Mn1 N2 2.191(3) 2_655
Mn1 O1 2.231(7) .
Mn1 O2 2.244(9) .
Mn1 O2 2.244(9) 2_655
O1 Cs1 3.363(4) 9_666
O1 Cs1 3.363(4) 10_556
O2 O2 0.77(2) 2_655
Cs1 Cs1 2.016(4) 9_676
Cs1 N1 3.286(3) 2_665
Cs1 O1 3.363(4) 9_666
Cs1 N1 3.510(5) 9_676
Cs1 N1 3.510(5) 10_566
Cs1 C1 3.640(4) 9_676
Cs1 C1 3.640(4) 10_566
Cs1 Br1 3.7721(15) 10_566
Cs1 S1 3.7721(15) 10_566
Cs1 Br1 3.7721(15) 9_676
Cs1 S1 3.7721(15) 9_676
