#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:35:58 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296544 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717042.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_7717042
loop_
_publ_author_name
'Mitsuhashi, Ryoji'
'Imai, Yuya'
'Sugiarto, ?'
'Sakiyama, Hiroshi'
'Kikukawa, Yuji'
'Hayashi, Yoshihito'
_publ_section_title
;
 Controlling the symmetry of hexamonodentate 3d-transition metal complexes
 through symmetry propagation from high-symmetry Ti-Mo and Zr-Mo clusters
 via hydrogen-bonding interactions.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16186
_journal_page_last               16194
_journal_paper_doi               10.1039/d4dt02120g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H90 Fe Mo6 N18 O18 Ti, H12 O6, 6(Cl O4)'
_chemical_formula_sum            'C36 H102 Cl6 Fe Mo6 N18 O48 Ti'
_chemical_formula_weight         2447.44
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.6648(4)
_cell_length_b                   21.6648(4)
_cell_length_c                   14.6787(3)
_cell_measurement_reflns_used    8629
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      30.1460
_cell_measurement_theta_min      2.9640
_cell_volume                     5966.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10783
_diffrn_reflns_point_group_measured_fraction_full 0.765
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.577
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3690
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4493
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0317
_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)+(0.0814P)²+42.1115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.478
_reflns_Friedel_fraction_full    0.534
_reflns_Friedel_fraction_max     0.476
_reflns_number_gt                4392
_reflns_number_total             4493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02120g2.cif
_cod_data_source_block           FeTiMo6_3p22_104K_a
_cod_depositor_comments
'Adding full bibliography for 7717042--7717049.cif.'
_cod_original_cell_volume        5966.6(3)
_cod_database_code               7717042
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Ti1 Ti 0.333333 0.666667 0.31960(14) 0.0117(3) Uani 1 3 d S T P . .
Mo1 Mo 0.40584(2) 0.80882(2) 0.47345(4) 0.01425(12) Uani 1 1 d . . . . .
O1 O 0.4038(2) 0.7431(2) 0.3951(3) 0.0175(9) Uani 1 1 d . . . . .
O2 O 0.3532(2) 0.7635(2) 0.5656(3) 0.0202(9) Uani 1 1 d D . . . .
O3 O 0.3631(2) 0.8468(2) 0.4191(3) 0.0213(9) Uani 1 1 d . . . . .
N1 N 0.5002(3) 0.8068(3) 0.5442(4) 0.0208(11) Uani 1 1 d . . . . .
H1 H 0.481587 0.757611 0.569031 0.025 Uiso 1 1 calc R U . . .
C1 C 0.5321(4) 0.8569(4) 0.6214(5) 0.0266(15) Uani 1 1 d . . . . .
H1A H 0.579671 0.896433 0.603886 0.032 Uiso 1 1 calc R U . . .
H1B H 0.538057 0.831861 0.674169 0.032 Uiso 1 1 calc R U . . .
C2 C 0.4841(4) 0.8864(4) 0.6476(5) 0.0250(14) Uani 1 1 d . . . . .
H2A H 0.442738 0.850248 0.682677 0.030 Uiso 1 1 calc R U . . .
H2B H 0.510691 0.929112 0.686378 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4590(3) 0.9055(3) 0.5636(4) 0.0211(12) Uani 1 1 d . . . . .
H2 H 0.421057 0.916189 0.583004 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5160(4) 0.9714(3) 0.5199(6) 0.0297(16) Uani 1 1 d . . . . .
H3A H 0.562766 0.983502 0.546496 0.036 Uiso 1 1 calc R U . . .
H3B H 0.507529 1.011459 0.532114 0.036 Uiso 1 1 calc R U . . .
C4 C 0.5175(4) 0.9612(3) 0.4190(6) 0.0271(15) Uani 1 1 d . . . . .
H4A H 0.478691 0.965359 0.389338 0.033 Uiso 1 1 calc R U . . .
H4B H 0.563484 0.998516 0.393527 0.033 Uiso 1 1 calc R U . . .
N3 N 0.5083(3) 0.8898(3) 0.4009(4) 0.0202(11) Uani 1 1 d . . . . .
H3 H 0.499320 0.880961 0.334077 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5735(3) 0.8855(4) 0.4215(6) 0.0256(14) Uani 1 1 d . . . . .
H5A H 0.607064 0.927441 0.457949 0.031 Uiso 1 1 calc R U . . .
H5B H 0.597474 0.885845 0.363982 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5537(3) 0.8180(4) 0.4740(6) 0.0250(15) Uani 1 1 d . . . . .
H6A H 0.534009 0.776854 0.431781 0.030 Uiso 1 1 calc R U . . .
H6B H 0.596727 0.821948 0.503240 0.030 Uiso 1 1 calc R U . . .
Mo2 Mo 0.37528(2) 0.80827(2) 0.16322(3) 0.01332(12) Uani 1 1 d . . . . .
O4 O 0.3278(2) 0.7365(2) 0.2431(3) 0.0165(8) Uani 1 1 d . . . . .
O5 O 0.3958(2) 0.7731(2) 0.0699(3) 0.0200(9) Uani 1 1 d . . . . .
O6 O 0.4547(2) 0.8653(2) 0.2149(4) 0.0209(9) Uani 1 1 d . . . . .
N4 N 0.2678(3) 0.7755(3) 0.0916(4) 0.0179(11) Uani 1 1 d . . . . .
H4 H 0.243792 0.722720 0.082380 0.021 Uiso 1 1 calc R U . . .
C7 C 0.2843(4) 0.8076(4) -0.0002(6) 0.0310(16) Uani 1 1 d . . . . .
H7A H 0.239969 0.800281 -0.029651 0.037 Uiso 1 1 calc R U . . .
H7B H 0.304495 0.784333 -0.038228 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3371(4) 0.8865(4) 0.0070(6) 0.0302(16) Uani 1 1 d . . . . .
H8A H 0.360152 0.904350 -0.052924 0.036 Uiso 1 1 calc R U . . .
H8B H 0.311377 0.912032 0.023018 0.036 Uiso 1 1 calc R U . . .
N5 N 0.3925(3) 0.9020(3) 0.0763(4) 0.0212(12) Uani 1 1 d . . . . .
H5 H 0.438455 0.919056 0.043048 0.025 Uiso 1 1 calc R U . . .
C9 C 0.4025(4) 0.9598(3) 0.1393(6) 0.0324(18) Uani 1 1 d . . . . .
H9A H 0.406426 1.000421 0.103794 0.039 Uiso 1 1 calc R U . . .
H9B H 0.447367 0.976613 0.173888 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3405(4) 0.9335(4) 0.2051(6) 0.0293(16) Uani 1 1 d . . . . .
H10A H 0.353532 0.966835 0.257050 0.035 Uiso 1 1 calc R U . . .
H10B H 0.298783 0.931103 0.173947 0.035 Uiso 1 1 calc R U . . .
N6 N 0.3226(3) 0.8631(3) 0.2377(4) 0.0197(11) Uani 1 1 d . . . . .
H6 H 0.339256 0.869253 0.302371 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2433(4) 0.8106(4) 0.2393(6) 0.0307(16) Uani 1 1 d . . . . .
H11A H 0.233504 0.768312 0.275968 0.037 Uiso 1 1 calc R U . . .
H11B H 0.217824 0.833073 0.267493 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2180(3) 0.7888(4) 0.1445(6) 0.0300(16) Uani 1 1 d . . . . .
H12A H 0.170651 0.744988 0.145568 0.036 Uiso 1 1 calc R U . . .
H12B H 0.212664 0.826790 0.114457 0.036 Uiso 1 1 calc R U . . .
Fe1 Fe 0.333333 0.666667 0.81489(15) 0.0295(4) Uani 1 3 d S T P . .
O7 O 0.2981(3) 0.7222(3) 0.7321(4) 0.0378(14) Uani 1 1 d D . . . .
H7W H 0.301(5) 0.761(3) 0.749(6) 0.057 Uiso 1 1 d D U . . .
H7WA H 0.310(2) 0.728(4) 0.6767(11) 0.057 Uiso 1 1 d D U . . .
O8 O 0.4035(4) 0.7552(4) 0.8923(5) 0.0451(15) Uani 1 1 d D . . . .
H8W H 0.442(3) 0.792(4) 0.879(7) 0.068 Uiso 1 1 d D U . . .
H8WA H 0.401(6) 0.753(4) 0.9500(11) 0.068 Uiso 1 1 d D U . . .
Cl1 Cl 0.55948(10) 0.92507(9) 0.92322(14) 0.0312(4) Uani 1 1 d . . . . .
O9 O 0.5377(4) 0.8734(4) 0.8521(5) 0.0545(18) Uani 1 1 d D . . . .
O10 O 0.5732(5) 0.8953(5) 1.0021(6) 0.066(2) Uani 1 1 d . . . . .
O11 O 0.5088(4) 0.9443(4) 0.9453(7) 0.062(2) Uani 1 1 d . . . . .
O12 O 0.6227(4) 0.9872(4) 0.8942(6) 0.060(2) Uani 1 1 d . . . . .
Cl2 Cl 0.31120(8) 0.89361(8) 0.72385(12) 0.0229(3) Uani 1 1 d . U . . .
O13 O 0.2832(14) 0.9406(12) 0.7429(14) 0.027(4) Uani 0.65(4) 1 d . U P A 1
O14 O 0.3872(6) 0.9344(7) 0.732(2) 0.065(6) Uani 0.65(4) 1 d . U P A 1
O15 O 0.2851(11) 0.8375(7) 0.7887(9) 0.040(4) Uani 0.65(4) 1 d D U P A 1
O16 O 0.2711(13) 0.8520(8) 0.6456(11) 0.050(5) Uani 0.65(4) 1 d . U P A 1
O13B O 0.280(3) 0.928(2) 0.768(3) 0.035(8) Uani 0.35(4) 1 d . U P A 2
O14B O 0.3750(13) 0.9435(11) 0.6835(19) 0.037(6) Uani 0.35(4) 1 d . U P A 2
O15B O 0.324(2) 0.8517(14) 0.7882(19) 0.053(7) Uani 0.35(4) 1 d . U P A 2
O16B O 0.3072(18) 0.8729(16) 0.6332(16) 0.037(5) Uani 0.35(4) 1 d . U P A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
O4 Ti1 O4 89.7(2) 2_665 3_565 ?
O4 Ti1 O4 89.7(2) 2_665 . ?
O4 Ti1 O4 89.7(2) 3_565 . ?
O4 Ti1 O1 89.68(19) 2_665 2_665 ?
O4 Ti1 O1 179.3(2) 3_565 2_665 ?
O4 Ti1 O1 89.97(18) . 2_665 ?
O4 Ti1 O1 89.97(18) 2_665 3_565 ?
O4 Ti1 O1 89.68(19) 3_565 3_565 ?
O4 Ti1 O1 179.3(2) . 3_565 ?
O1 Ti1 O1 90.6(2) 2_665 3_565 ?
O4 Ti1 O1 179.3(2) 2_665 . ?
O4 Ti1 O1 89.97(18) 3_565 . ?
O4 Ti1 O1 89.68(19) . . ?
O1 Ti1 O1 90.6(2) 2_665 . ?
O1 Ti1 O1 90.6(2) 3_565 . ?
O3 Mo1 O2 106.0(2) . . ?
O3 Mo1 O1 106.0(2) . . ?
O2 Mo1 O1 107.5(2) . . ?
O3 Mo1 N2 88.5(2) . . ?
O2 Mo1 N2 87.3(2) . . ?
O1 Mo1 N2 154.84(19) . . ?
O3 Mo1 N3 88.0(2) . . ?
O2 Mo1 N3 155.8(2) . . ?
O1 Mo1 N3 86.6(2) . . ?
N2 Mo1 N3 73.2(2) . . ?
O3 Mo1 N1 156.0(2) . . ?
O2 Mo1 N1 88.6(2) . . ?
O1 Mo1 N1 86.8(2) . . ?
N2 Mo1 N1 73.00(19) . . ?
N3 Mo1 N1 72.3(2) . . ?
Mo1 O1 Ti1 137.1(2) . . ?
C6 N1 C1 111.9(5) . . ?
C6 N1 Mo1 108.2(4) . . ?
C1 N1 Mo1 115.0(4) . . ?
N1 C1 C2 109.6(6) . . ?
N2 C2 C1 109.3(6) . . ?
C3 N2 C2 112.3(6) . . ?
C3 N2 Mo1 115.7(5) . . ?
C2 N2 Mo1 108.4(4) . . ?
N2 C3 C4 110.7(6) . . ?
N3 C4 C3 109.2(6) . . ?
C4 N3 C5 113.1(5) . . ?
C4 N3 Mo1 106.8(4) . . ?
C5 N3 Mo1 116.3(4) . . ?
N3 C5 C6 110.2(5) . . ?
N1 C6 C5 109.5(5) . . ?
O6 Mo2 O5 106.3(2) . . ?
O6 Mo2 O4 105.6(2) . . ?
O5 Mo2 O4 107.3(2) . . ?
O6 Mo2 N5 87.0(2) . . ?
O5 Mo2 N5 89.2(2) . . ?
O4 Mo2 N5 155.0(2) . . ?
O6 Mo2 N6 89.7(2) . . ?
O5 Mo2 N6 155.4(2) . . ?
O4 Mo2 N6 85.4(2) . . ?
N5 Mo2 N6 72.9(2) . . ?
O6 Mo2 N4 156.1(2) . . ?
O5 Mo2 N4 86.9(2) . . ?
O4 Mo2 N4 88.7(2) . . ?
N5 Mo2 N4 73.09(19) . . ?
N6 Mo2 N4 72.1(2) . . ?
Mo2 O4 Ti1 145.0(2) . . ?
C12 N4 C7 114.6(6) . . ?
C12 N4 Mo2 115.0(4) . . ?
C7 N4 Mo2 107.5(4) . . ?
N4 C7 C8 109.7(6) . . ?
N5 C8 C7 112.0(6) . . ?
C8 N5 C9 112.4(6) . . ?
C8 N5 Mo2 115.7(4) . . ?
C9 N5 Mo2 107.1(5) . . ?
N5 C9 C10 110.6(6) . . ?
N6 C10 C9 108.9(6) . . ?
C10 N6 C11 113.5(5) . . ?
C10 N6 Mo2 116.5(5) . . ?
C11 N6 Mo2 106.9(4) . . ?
C12 C11 N6 108.9(6) . . ?
N4 C12 C11 111.6(6) . . ?
O8 Fe1 O8 93.2(3) 2_665 3_565 ?
O8 Fe1 O8 93.2(3) 2_665 . ?
O8 Fe1 O8 93.2(3) 3_565 . ?
O8 Fe1 O7 82.1(3) 2_665 . ?
O8 Fe1 O7 170.4(3) 3_565 . ?
O8 Fe1 O7 95.4(3) . . ?
O8 Fe1 O7 95.4(3) 2_665 2_665 ?
O8 Fe1 O7 82.1(3) 3_565 2_665 ?
O8 Fe1 O7 170.4(3) . 2_665 ?
O7 Fe1 O7 90.0(2) . 2_665 ?
O8 Fe1 O7 170.4(3) 2_665 3_565 ?
O8 Fe1 O7 95.4(3) 3_565 3_565 ?
O8 Fe1 O7 82.1(3) . 3_565 ?
O7 Fe1 O7 90.0(2) . 3_565 ?
O7 Fe1 O7 90.0(2) 2_665 3_565 ?
O11 Cl1 O12 108.4(4) . . ?
O11 Cl1 O10 108.6(5) . . ?
O12 Cl1 O10 110.5(6) . . ?
O11 Cl1 O9 113.8(5) . . ?
O12 Cl1 O9 107.9(5) . . ?
O10 Cl1 O9 107.5(5) . . ?
O14B Cl2 O13B 110(2) . . ?
O14B Cl2 O16B 74(2) . . ?
O13B Cl2 O16B 130(2) . . ?
O14B Cl2 O15B 109.8(16) . . ?
O13B Cl2 O15B 109.6(18) . . ?
O16B Cl2 O15B 115.2(15) . . ?
O15 Cl2 O14 108.2(10) . . ?
O15 Cl2 O16 98.1(13) . . ?
O14 Cl2 O16 126.9(19) . . ?
O15 Cl2 O13 110.2(8) . . ?
O14 Cl2 O13 107.8(12) . . ?
O16 Cl2 O13 104.9(13) . . ?
Cl2 O14B O16B 53.2(13) . . ?
Cl2 O16B O14B 53.0(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O4 1.936(5) 2_665 ?
Ti1 O4 1.936(5) 3_565 ?
Ti1 O4 1.936(4) . ?
Ti1 O1 1.942(5) 2_665 ?
Ti1 O1 1.942(5) 3_565 ?
Ti1 O1 1.942(5) . ?
Mo1 O3 1.713(5) . ?
Mo1 O2 1.725(5) . ?
Mo1 O1 1.813(4) . ?
Mo1 N2 2.248(6) . ?
Mo1 N3 2.291(5) . ?
Mo1 N1 2.313(6) . ?
N1 C6 1.479(9) . ?
N1 C1 1.480(9) . ?
C1 C2 1.516(10) . ?
C2 N2 1.488(9) . ?
N2 C3 1.487(9) . ?
C3 C4 1.501(11) . ?
C4 N3 1.482(8) . ?
N3 C5 1.492(8) . ?
C5 C6 1.512(10) . ?
Mo2 O6 1.714(4) . ?
Mo2 O5 1.730(5) . ?
Mo2 O4 1.803(4) . ?
Mo2 N5 2.265(5) . ?
Mo2 N6 2.293(5) . ?
Mo2 N4 2.318(5) . ?
N4 C12 1.471(9) . ?
N4 C7 1.476(10) . ?
C7 C8 1.511(10) . ?
C8 N5 1.478(9) . ?
N5 C9 1.482(9) . ?
C9 C10 1.516(11) . ?
C10 N6 1.455(9) . ?
N6 C11 1.514(9) . ?
C11 C12 1.484(12) . ?
Fe1 O8 2.089(6) 2_665 ?
Fe1 O8 2.089(6) 3_565 ?
Fe1 O8 2.089(6) . ?
Fe1 O7 2.103(6) . ?
Fe1 O7 2.103(6) 2_665 ?
Fe1 O7 2.103(6) 3_565 ?
Cl1 O11 1.394(6) . ?
Cl1 O12 1.424(7) . ?
Cl1 O10 1.426(8) . ?
Cl1 O9 1.427(7) . ?
Cl2 O14B 1.391(18) . ?
Cl2 O13B 1.39(3) . ?
Cl2 O16B 1.39(2) . ?
Cl2 O15 1.420(10) . ?
Cl2 O15B 1.43(2) . ?
Cl2 O14 1.433(12) . ?
Cl2 O16 1.450(12) . ?
Cl2 O13 1.450(15) . ?
O14B O16B 1.67(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 1.00 2.11 3.025(7) 151.7 3_565 yes
N2 H2 O14^a 1.00 2.41 3.15(2) 130.6 . yes
N3 H3 O6 1.00 1.95 2.911(8) 161.5 . yes
N4 H4 O5 1.00 2.02 2.984(6) 161.9 2_665 yes
N5 H5 O11 1.00 1.96 2.930(9) 162.2 1_554 yes
N6 H6 O3 1.00 1.92 2.879(8) 159.5 . yes
O7 H7WA O2 0.845(12) 1.85(2) 2.670(8) 165(7) . yes
O7 H7W O15^a 0.848(12) 1.942(19) 2.777(11) 168(9) . yes
O7 H7W O15B^b 0.848(12) 1.86(3) 2.70(3) 169(9) . yes
O8 H8WA O5 0.849(12) 1.83(2) 2.654(8) 163(8) 1_556 yes
O8 H8W O9 0.848(13) 1.968(19) 2.813(10) 174(12) . yes
