#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/14/4321492.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_4321492
loop_
_publ_author_name
'Barbara Sieklucka'
'Janusz Szklarzewicz'
'Terence J. Kemp'
'William Errington'
_publ_section_title
;
 X-ray Evidence of CN Bridging in Bimetallic Complexes Based on [M(CN)8]4-
 (M = Mo, W). The Crystal Structure of
 {[Mn(bpy)2]2(μ-NC)2[Mo(CN)6]2(μ-CN)2[Mn(bpy)2]2}.8H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5156
_journal_page_last               5158
_journal_paper_doi               10.1021/ic0000404
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C48 H40 Mn2 Mo N16 O4'
_chemical_formula_weight         1110.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.710(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9804(10)
_cell_length_b                   22.8924(12)
_cell_length_c                   15.5757(12)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.58
_cell_volume                     4982.7(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
' Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.633
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+16.0723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                5426
_reflns_number_total             8761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0000404.cif
_cod_data_source_block           barb2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4321492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.08111(4) 0.11072(3) 0.61390(4) 0.02477(17) Uani 1 1 d . . .
Mn2 Mn -0.27206(7) 0.08246(4) 0.45314(6) 0.0245(3) Uani 1 1 d . . .
Mn3 Mn -0.06881(7) -0.09259(4) 0.72749(6) 0.0269(3) Uani 1 1 d . . .
O1 O 0.3842(4) 0.0803(3) 0.8927(4) 0.0697(18) Uani 1 1 d . . .
O2 O 0.0172(4) 0.3637(3) 0.5013(4) 0.0697(18) Uani 1 1 d . . .
O3 O 0.6948(5) 0.1998(4) 0.9399(4) 0.102(3) Uani 1 1 d . . .
O4 O 0.5302(5) 0.0296(3) 0.0880(6) 0.105(3) Uani 1 1 d . . .
N11 N 0.0057(4) -0.0126(3) 0.7001(4) 0.0356(15) Uani 1 1 d . . .
N12 N -0.1373(4) 0.0976(2) 0.5236(3) 0.0326(14) Uani 1 1 d . . .
N13 N 0.2349(4) 0.0070(2) 0.5687(3) 0.0306(13) Uani 1 1 d . . .
N14 N 0.2190(5) 0.0991(3) 0.7891(4) 0.0477(17) Uani 1 1 d . . .
N15 N 0.2757(5) 0.1858(3) 0.5654(5) 0.060(2) Uani 1 1 d . . .
N16 N -0.0664(5) 0.1474(3) 0.7675(4) 0.0438(16) Uani 1 1 d . . .
N17 N 0.1091(4) 0.1017(3) 0.4048(4) 0.0365(15) Uani 1 1 d . . .
N18 N 0.0260(5) 0.2485(3) 0.5689(4) 0.0440(16) Uani 1 1 d . . .
N21 N -0.4331(4) 0.0654(2) 0.4194(4) 0.0320(14) Uani 1 1 d . . .
N22 N -0.3571(4) 0.0909(2) 0.5747(3) 0.0331(14) Uani 1 1 d . . .
N23 N -0.2581(4) 0.1016(3) 0.3099(4) 0.0330(14) Uani 1 1 d . . .
N24 N -0.3020(4) 0.1787(2) 0.4291(4) 0.0334(14) Uani 1 1 d . . .
N31 N -0.0030(4) -0.1142(3) 0.8610(3) 0.0338(14) Uani 1 1 d . . .
N32 N 0.0310(4) -0.1704(2) 0.7132(4) 0.0307(13) Uani 1 1 d . . .
N33 N -0.1895(4) -0.1545(3) 0.7610(4) 0.0334(14) Uani 1 1 d . . .
N34 N -0.1822(4) -0.0407(2) 0.7978(3) 0.0310(14) Uani 1 1 d . . .
C11 C 0.0308(5) 0.0294(3) 0.6669(4) 0.0272(16) Uani 1 1 d . . .
C12 C -0.0614(5) 0.1013(3) 0.5554(4) 0.0277(15) Uani 1 1 d . . .
C13 C 0.1825(5) 0.0435(3) 0.5848(4) 0.0283(16) Uani 1 1 d . . .
C14 C 0.1686(5) 0.1059(3) 0.7300(4) 0.0345(17) Uani 1 1 d . . .
C15 C 0.2097(6) 0.1598(3) 0.5869(5) 0.0413(19) Uani 1 1 d . . .
C16 C -0.0123(5) 0.1367(3) 0.7143(5) 0.0323(17) Uani 1 1 d . . .
C17 C 0.0963(5) 0.1051(3) 0.4773(5) 0.0318(17) Uani 1 1 d . . .
C18 C 0.0454(5) 0.2004(3) 0.5862(4) 0.0311(16) Uani 1 1 d . . .
C201 C -0.4679(5) 0.0498(3) 0.3418(5) 0.045(2) Uani 1 1 d . . .
H20A H -0.4239 0.0392 0.2992 0.054 Uiso 1 1 calc R . .
C202 C -0.5634(6) 0.0483(4) 0.3204(6) 0.055(2) Uani 1 1 d . . .
H20B H -0.5849 0.0378 0.2641 0.067 Uiso 1 1 calc R . .
C203 C -0.6269(6) 0.0622(4) 0.3813(7) 0.066(3) Uani 1 1 d . . .
H20C H -0.6937 0.0614 0.3681 0.079 Uiso 1 1 calc R . .
C204 C -0.5939(6) 0.0777(4) 0.4629(6) 0.053(2) Uani 1 1 d . . .
H20D H -0.6376 0.0881 0.5059 0.064 Uiso 1 1 calc R . .
C205 C -0.4953(5) 0.0779(3) 0.4809(5) 0.0339(17) Uani 1 1 d . . .
C206 C -0.4536(5) 0.0911(3) 0.5666(5) 0.0384(19) Uani 1 1 d . . .
C207 C -0.5097(6) 0.1026(4) 0.6375(6) 0.063(3) Uani 1 1 d . . .
H20E H -0.5775 0.1030 0.6313 0.075 Uiso 1 1 calc R . .
C208 C -0.4666(8) 0.1132(4) 0.7160(5) 0.073(3) Uani 1 1 d . . .
H20F H -0.5041 0.1205 0.7647 0.088 Uiso 1 1 calc R . .
C209 C -0.3680(7) 0.1134(4) 0.7234(5) 0.066(3) Uani 1 1 d . . .
H20G H -0.3368 0.1210 0.7773 0.080 Uiso 1 1 calc R . .
C210 C -0.3155(6) 0.1023(3) 0.6522(4) 0.045(2) Uani 1 1 d . . .
H21H H -0.2476 0.1026 0.6577 0.054 Uiso 1 1 calc R . .
C211 C -0.2307(5) 0.0617(3) 0.2523(5) 0.0381(18) Uani 1 1 d . . .
H21A H -0.2044 0.0260 0.2732 0.046 Uiso 1 1 calc R . .
C212 C -0.2387(5) 0.0697(4) 0.1649(5) 0.045(2) Uani 1 1 d . . .
H21B H -0.2172 0.0408 0.1262 0.054 Uiso 1 1 calc R . .
C213 C -0.2785(6) 0.1205(4) 0.1357(5) 0.050(2) Uani 1 1 d . . .
H21C H -0.2861 0.1271 0.0757 0.060 Uiso 1 1 calc R . .
C214 C -0.3078(5) 0.1623(4) 0.1923(5) 0.049(2) Uani 1 1 d . . .
H21D H -0.3358 0.1977 0.1720 0.058 Uiso 1 1 calc R . .
C215 C -0.2956(5) 0.1519(3) 0.2806(4) 0.0311(17) Uani 1 1 d . . .
C216 C -0.3196(5) 0.1950(3) 0.3466(4) 0.0348(17) Uani 1 1 d . . .
C217 C -0.3555(6) 0.2501(4) 0.3273(6) 0.053(2) Uani 1 1 d . . .
H21E H -0.3715 0.2604 0.2696 0.063 Uiso 1 1 calc R . .
C218 C -0.3676(7) 0.2894(4) 0.3923(6) 0.065(3) Uani 1 1 d . . .
H21F H -0.3916 0.3274 0.3796 0.077 Uiso 1 1 calc R . .
C219 C -0.3451(6) 0.2741(4) 0.4756(5) 0.055(2) Uani 1 1 d . . .
H21G H -0.3514 0.3013 0.5212 0.066 Uiso 1 1 calc R . .
C220 C -0.3130(6) 0.2182(3) 0.4913(5) 0.046(2) Uani 1 1 d . . .
H22A H -0.2980 0.2071 0.5489 0.055 Uiso 1 1 calc R . .
C301 C -0.0159(5) -0.0838(3) 0.9331(5) 0.0424(19) Uani 1 1 d . . .
H30A H -0.0495 -0.0478 0.9292 0.051 Uiso 1 1 calc R . .
C302 C 0.0176(6) -0.1024(4) 1.0136(5) 0.051(2) Uani 1 1 d . . .
H30B H 0.0070 -0.0797 1.0635 0.061 Uiso 1 1 calc R . .
C303 C 0.0662(6) -0.1544(4) 1.0190(5) 0.052(2) Uani 1 1 d . . .
H30C H 0.0903 -0.1683 1.0729 0.062 Uiso 1 1 calc R . .
C304 C 0.0795(6) -0.1860(4) 0.9460(5) 0.047(2) Uani 1 1 d . . .
H30D H 0.1128 -0.2222 0.9491 0.057 Uiso 1 1 calc R . .
C305 C 0.0445(5) -0.1654(3) 0.8675(5) 0.0357(18) Uani 1 1 d . . .
C306 C 0.0606(5) -0.1968(3) 0.7866(5) 0.0351(17) Uani 1 1 d . . .
C307 C 0.1062(6) -0.2511(3) 0.7840(6) 0.050(2) Uani 1 1 d . . .
H30E H 0.1247 -0.2703 0.8360 0.060 Uiso 1 1 calc R . .
C308 C 0.1241(6) -0.2766(4) 0.7069(6) 0.051(2) Uani 1 1 d . . .
H30F H 0.1563 -0.3131 0.7050 0.061 Uiso 1 1 calc R . .
C309 C 0.0955(5) -0.2495(3) 0.6329(5) 0.045(2) Uani 1 1 d . . .
H30G H 0.1073 -0.2665 0.5786 0.053 Uiso 1 1 calc R . .
C310 C 0.0484(5) -0.1960(3) 0.6388(5) 0.0400(19) Uani 1 1 d . . .
H31A H 0.0279 -0.1770 0.5873 0.048 Uiso 1 1 calc R . .
C311 C -0.2008(6) -0.2076(4) 0.7285(5) 0.050(2) Uani 1 1 d . . .
H31B H -0.1533 -0.2216 0.6912 0.060 Uiso 1 1 calc R . .
C312 C -0.2777(7) -0.2444(4) 0.7451(6) 0.067(3) Uani 1 1 d . . .
H31C H -0.2835 -0.2821 0.7199 0.080 Uiso 1 1 calc R . .
C313 C -0.3434(7) -0.2235(4) 0.7990(6) 0.073(3) Uani 1 1 d . . .
H31D H -0.3972 -0.2469 0.8121 0.088 Uiso 1 1 calc R . .
C314 C -0.3339(6) -0.1688(4) 0.8355(5) 0.061(3) Uani 1 1 d . . .
H31E H -0.3794 -0.1547 0.8747 0.074 Uiso 1 1 calc R . .
C315 C -0.2560(5) -0.1348(3) 0.8134(4) 0.0364(18) Uani 1 1 d . . .
C316 C -0.2449(5) -0.0731(3) 0.8419(4) 0.0376(18) Uani 1 1 d . . .
C317 C -0.2952(6) -0.0494(4) 0.9098(5) 0.058(2) Uani 1 1 d . . .
H31F H -0.3363 -0.0731 0.9424 0.069 Uiso 1 1 calc R . .
C318 C -0.2843(6) 0.0086(4) 0.9283(6) 0.063(3) Uani 1 1 d . . .
H318 H -0.3192 0.0252 0.9736 0.075 Uiso 1 1 calc R . .
C319 C -0.2237(6) 0.0434(4) 0.8826(5) 0.052(2) Uani 1 1 d . . .
H31G H -0.2161 0.0839 0.8947 0.062 Uiso 1 1 calc R . .
C320 C -0.1741(5) 0.0158(3) 0.8176(5) 0.0403(19) Uani 1 1 d . . .
H32A H -0.1317 0.0389 0.7852 0.048 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C13 Mo1 C17 70.3(2) . . ?
C13 Mo1 C16 140.3(2) . . ?
C17 Mo1 C16 144.8(2) . . ?
C13 Mo1 C18 142.2(3) . . ?
C17 Mo1 C18 83.6(2) . . ?
C16 Mo1 C18 74.9(2) . . ?
C13 Mo1 C14 77.3(3) . . ?
C17 Mo1 C14 139.2(3) . . ?
C16 Mo1 C14 75.3(2) . . ?
C18 Mo1 C14 109.8(3) . . ?
C13 Mo1 C11 71.9(2) . . ?
C17 Mo1 C11 111.7(3) . . ?
C16 Mo1 C11 75.5(2) . . ?
C18 Mo1 C11 145.2(3) . . ?
C14 Mo1 C11 79.6(3) . . ?
C13 Mo1 C15 77.0(3) . . ?
C17 Mo1 C15 74.5(3) . . ?
C16 Mo1 C15 121.4(3) . . ?
C18 Mo1 C15 69.9(3) . . ?
C14 Mo1 C15 74.7(3) . . ?
C11 Mo1 C15 143.1(3) . . ?
C13 Mo1 C12 116.2(2) . . ?
C17 Mo1 C12 72.3(2) . . ?
C16 Mo1 C12 76.3(2) . . ?
C18 Mo1 C12 78.8(3) . . ?
C14 Mo1 C12 146.7(3) . . ?
C11 Mo1 C12 76.7(2) . . ?
C15 Mo1 C12 136.3(3) . . ?
N13 Mn2 N12 91.2(2) 3_556 . ?
N13 Mn2 N24 160.9(2) 3_556 . ?
N12 Mn2 N24 94.6(2) . . ?
N13 Mn2 N22 110.5(2) 3_556 . ?
N12 Mn2 N22 91.9(2) . . ?
N24 Mn2 N22 87.5(2) . . ?
N13 Mn2 N23 90.0(2) 3_556 . ?
N12 Mn2 N23 111.3(2) . . ?
N24 Mn2 N23 71.0(2) . . ?
N22 Mn2 N23 149.0(2) . . ?
N13 Mn2 N21 92.4(2) 3_556 . ?
N12 Mn2 N21 162.8(2) . . ?
N24 Mn2 N21 87.3(2) . . ?
N22 Mn2 N21 71.1(2) . . ?
N23 Mn2 N21 85.52(19) . . ?
N17 Mn3 N11 90.4(2) 3_556 . ?
N17 Mn3 N33 89.1(2) 3_556 . ?
N11 Mn3 N33 160.1(2) . . ?
N17 Mn3 N32 88.5(2) 3_556 . ?
N11 Mn3 N32 110.1(2) . . ?
N33 Mn3 N32 89.8(2) . . ?
N17 Mn3 N34 110.3(2) 3_556 . ?
N11 Mn3 N34 90.0(2) . . ?
N33 Mn3 N34 71.6(2) . . ?
N32 Mn3 N34 152.7(2) . . ?
N17 Mn3 N31 160.0(2) 3_556 . ?
N11 Mn3 N31 100.3(2) . . ?
N33 Mn3 N31 86.5(2) . . ?
N32 Mn3 N31 72.0(2) . . ?
N34 Mn3 N31 86.7(2) . . ?
C11 N11 Mn3 162.5(6) . . ?
C12 N12 Mn2 172.8(6) . . ?
C13 N13 Mn2 153.3(6) . 3_556 ?
C17 N17 Mn3 155.7(6) . 3_556 ?
C201 N21 C205 118.3(6) . . ?
C201 N21 Mn2 124.9(5) . . ?
C205 N21 Mn2 116.5(5) . . ?
C210 N22 C206 119.0(6) . . ?
C210 N22 Mn2 122.6(5) . . ?
C206 N22 Mn2 117.9(4) . . ?
C215 N23 C211 118.3(6) . . ?
C215 N23 Mn2 116.9(5) . . ?
C211 N23 Mn2 123.7(5) . . ?
C220 N24 C216 118.7(6) . . ?
C220 N24 Mn2 124.1(5) . . ?
C216 N24 Mn2 116.8(5) . . ?
C301 N31 C305 117.8(6) . . ?
C301 N31 Mn3 125.9(5) . . ?
C305 N31 Mn3 115.9(4) . . ?
C310 N32 C306 118.8(6) . . ?
C310 N32 Mn3 124.0(5) . . ?
C306 N32 Mn3 116.2(4) . . ?
C311 N33 C315 117.9(6) . . ?
C311 N33 Mn3 124.4(5) . . ?
C315 N33 Mn3 117.6(5) . . ?
C320 N34 C316 117.8(6) . . ?
C320 N34 Mn3 124.0(5) . . ?
C316 N34 Mn3 115.4(5) . . ?
N11 C11 Mo1 175.7(6) . . ?
N12 C12 Mo1 178.4(6) . . ?
N13 C13 Mo1 178.6(6) . . ?
N14 C14 Mo1 174.1(6) . . ?
N15 C15 Mo1 174.3(7) . . ?
N16 C16 Mo1 175.5(6) . . ?
N17 C17 Mo1 176.7(6) . . ?
N18 C18 Mo1 178.2(6) . . ?
N21 C201 C202 123.6(8) . . ?
C203 C202 C201 118.6(8) . . ?
C202 C203 C204 119.6(8) . . ?
C203 C204 C205 118.9(8) . . ?
N21 C205 C204 120.8(7) . . ?
N21 C205 C206 116.3(6) . . ?
C204 C205 C206 122.9(7) . . ?
N22 C206 C207 120.6(7) . . ?
N22 C206 C205 116.8(6) . . ?
C207 C206 C205 122.6(7) . . ?
C208 C207 C206 119.8(8) . . ?
C207 C208 C209 119.2(8) . . ?
C210 C209 C208 119.3(8) . . ?
N22 C210 C209 122.1(8) . . ?
N23 C211 C212 123.6(7) . . ?
C213 C212 C211 117.7(8) . . ?
C212 C213 C214 120.5(7) . . ?
C213 C214 C215 118.9(7) . . ?
N23 C215 C214 121.0(7) . . ?
N23 C215 C216 115.8(6) . . ?
C214 C215 C216 123.3(7) . . ?
N24 C216 C217 120.7(7) . . ?
N24 C216 C215 116.0(6) . . ?
C217 C216 C215 123.2(7) . . ?
C218 C217 C216 119.4(8) . . ?
C217 C218 C219 120.1(8) . . ?
C218 C219 C220 118.0(8) . . ?
N24 C220 C219 123.0(7) . . ?
N31 C301 C302 123.2(8) . . ?
C303 C302 C301 118.3(8) . . ?
C304 C303 C302 119.2(7) . . ?
C303 C304 C305 120.1(8) . . ?
N31 C305 C304 121.4(7) . . ?
N31 C305 C306 116.6(6) . . ?
C304 C305 C306 122.0(7) . . ?
N32 C306 C307 120.2(7) . . ?
N32 C306 C305 117.1(6) . . ?
C307 C306 C305 122.7(7) . . ?
C308 C307 C306 120.1(7) . . ?
C309 C308 C307 119.6(8) . . ?
C308 C309 C310 118.2(8) . . ?
N32 C310 C309 123.1(7) . . ?
N33 C311 C312 124.5(8) . . ?
C313 C312 C311 116.3(9) . . ?
C312 C313 C314 121.3(9) . . ?
C313 C314 C315 118.2(8) . . ?
N33 C315 C314 121.8(7) . . ?
N33 C315 C316 115.8(6) . . ?
C314 C315 C316 122.2(7) . . ?
N34 C316 C317 121.3(7) . . ?
N34 C316 C315 115.7(6) . . ?
C317 C316 C315 123.0(7) . . ?
C318 C317 C316 118.8(8) . . ?
C317 C318 C319 121.4(8) . . ?
C318 C319 C320 116.0(8) . . ?
N34 C320 C319 124.5(7) . . ?
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
Mo1 C13 2.149(7) . ?
Mo1 C17 2.149(7) . ?
Mo1 C16 2.151(8) . ?
Mo1 C18 2.153(7) . ?
Mo1 C14 2.155(7) . ?
Mo1 C11 2.163(7) . ?
Mo1 C15 2.172(8) . ?
Mo1 C12 2.176(7) . ?
Mn2 N13 2.142(6) 3_556 ?
Mn2 N12 2.179(5) . ?
Mn2 N24 2.272(6) . ?
Mn2 N22 2.273(5) . ?
Mn2 N23 2.288(6) . ?
Mn2 N21 2.329(5) . ?
Mn3 N17 2.130(6) 3_556 ?
Mn3 N11 2.156(6) . ?
Mn3 N33 2.277(6) . ?
Mn3 N32 2.277(6) . ?
Mn3 N34 2.286(6) . ?
Mn3 N31 2.302(5) . ?
N11 C11 1.151(8) . ?
N12 C12 1.161(8) . ?
N13 C13 1.144(8) . ?
N13 Mn2 2.142(6) 3_556 ?
N14 C14 1.153(8) . ?
N15 C15 1.155(9) . ?
N16 C16 1.163(9) . ?
N17 C17 1.151(8) . ?
N17 Mn3 2.130(6) 3_556 ?
N18 C18 1.164(8) . ?
N21 C201 1.338(9) . ?
N21 C205 1.343(8) . ?
N22 C210 1.351(9) . ?
N22 C206 1.352(9) . ?
N23 C215 1.339(8) . ?
N23 C211 1.344(9) . ?
N24 C220 1.336(9) . ?
N24 C216 1.354(8) . ?
N31 C301 1.338(9) . ?
N31 C305 1.350(9) . ?
N32 C310 1.328(8) . ?
N32 C306 1.347(8) . ?
N33 C311 1.324(9) . ?
N33 C315 1.335(9) . ?
N34 C320 1.335(9) . ?
N34 C316 1.351(9) . ?
C201 C202 1.367(10) . ?
C202 C203 1.356(12) . ?
C203 C204 1.385(12) . ?
C204 C205 1.399(10) . ?
C205 C206 1.471(10) . ?
C206 C207 1.399(10) . ?
C207 C208 1.368(12) . ?
C208 C209 1.380(13) . ?
C209 C210 1.372(11) . ?
C211 C212 1.375(10) . ?
C212 C213 1.362(11) . ?
C213 C214 1.371(11) . ?
C214 C215 1.401(9) . ?
C215 C216 1.471(10) . ?
C216 C217 1.385(10) . ?
C217 C218 1.370(12) . ?
C218 C219 1.372(11) . ?
C219 C220 1.377(10) . ?
C301 C302 1.392(10) . ?
C302 C303 1.372(11) . ?
C303 C304 1.364(11) . ?
C304 C305 1.388(10) . ?
C305 C306 1.473(10) . ?
C306 C307 1.398(10) . ?
C307 C308 1.366(11) . ?
C308 C309 1.359(11) . ?
C309 C310 1.394(10) . ?
C311 C312 1.397(11) . ?
C312 C313 1.350(12) . ?
C313 C314 1.381(12) . ?
C314 C315 1.390(10) . ?
C315 C316 1.487(10) . ?
C316 C317 1.397(10) . ?
C317 C318 1.365(12) . ?
C318 C319 1.377(12) . ?
C319 C320 1.396(10) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N17 Mn3 N11 C11 19.0(19) 3_556 . . . ?
N33 Mn3 N11 C11 -69(2) . . . . ?
N32 Mn3 N11 C11 107.6(18) . . . . ?
N34 Mn3 N11 C11 -91.3(19) . . . . ?
N31 Mn3 N11 C11 -178.0(18) . . . . ?
N13 Mn2 N12 C12 32(4) 3_556 . . . ?
N24 Mn2 N12 C12 -130(4) . . . . ?
N22 Mn2 N12 C12 142(4) . . . . ?
N23 Mn2 N12 C12 -59(4) . . . . ?
N21 Mn2 N12 C12 134(4) . . . . ?
N13 Mn2 N21 C201 -65.6(6) 3_556 . . . ?
N12 Mn2 N21 C201 -167.6(7) . . . . ?
N24 Mn2 N21 C201 95.3(6) . . . . ?
N22 Mn2 N21 C201 -176.4(6) . . . . ?
N23 Mn2 N21 C201 24.2(6) . . . . ?
N13 Mn2 N21 C205 121.3(5) 3_556 . . . ?
N12 Mn2 N21 C205 19.3(10) . . . . ?
N24 Mn2 N21 C205 -77.8(5) . . . . ?
N22 Mn2 N21 C205 10.4(5) . . . . ?
N23 Mn2 N21 C205 -148.9(5) . . . . ?
N13 Mn2 N22 C210 92.7(6) 3_556 . . . ?
N12 Mn2 N22 C210 0.7(6) . . . . ?
N24 Mn2 N22 C210 -93.9(6) . . . . ?
N23 Mn2 N22 C210 -138.9(5) . . . . ?
N21 Mn2 N22 C210 178.1(6) . . . . ?
N13 Mn2 N22 C206 -94.9(5) 3_556 . . . ?
N12 Mn2 N22 C206 173.0(5) . . . . ?
N24 Mn2 N22 C206 78.5(5) . . . . ?
N23 Mn2 N22 C206 33.5(7) . . . . ?
N21 Mn2 N22 C206 -9.6(5) . . . . ?
N13 Mn2 N23 C215 165.2(5) 3_556 . . . ?
N12 Mn2 N23 C215 -103.5(5) . . . . ?
N24 Mn2 N23 C215 -15.9(4) . . . . ?
N22 Mn2 N23 C215 32.4(7) . . . . ?
N21 Mn2 N23 C215 72.8(5) . . . . ?
N13 Mn2 N23 C211 -2.6(5) 3_556 . . . ?
N12 Mn2 N23 C211 88.7(5) . . . . ?
N24 Mn2 N23 C211 176.3(6) . . . . ?
N22 Mn2 N23 C211 -135.3(5) . . . . ?
N21 Mn2 N23 C211 -95.0(5) . . . . ?
N13 Mn2 N24 C220 -168.5(6) 3_556 . . . ?
N12 Mn2 N24 C220 -61.0(6) . . . . ?
N22 Mn2 N24 C220 30.8(6) . . . . ?
N23 Mn2 N24 C220 -171.9(6) . . . . ?
N21 Mn2 N24 C220 101.9(6) . . . . ?
N13 Mn2 N24 C216 18.8(9) 3_556 . . . ?
N12 Mn2 N24 C216 126.4(5) . . . . ?
N22 Mn2 N24 C216 -141.9(5) . . . . ?
N23 Mn2 N24 C216 15.5(5) . . . . ?
N21 Mn2 N24 C216 -70.7(5) . . . . ?
N17 Mn3 N31 C301 -171.0(6) 3_556 . . . ?
N11 Mn3 N31 C301 67.7(6) . . . . ?
N33 Mn3 N31 C301 -93.4(6) . . . . ?
N32 Mn3 N31 C301 175.7(6) . . . . ?
N34 Mn3 N31 C301 -21.7(6) . . . . ?
N17 Mn3 N31 C305 1.8(9) 3_556 . . . ?
N11 Mn3 N31 C305 -119.5(5) . . . . ?
N33 Mn3 N31 C305 79.4(5) . . . . ?
N32 Mn3 N31 C305 -11.5(5) . . . . ?
N34 Mn3 N31 C305 151.1(5) . . . . ?
N17 Mn3 N32 C310 6.6(6) 3_556 . . . ?
N11 Mn3 N32 C310 -83.2(6) . . . . ?
N33 Mn3 N32 C310 95.7(6) . . . . ?
N34 Mn3 N32 C310 141.6(6) . . . . ?
N31 Mn3 N32 C310 -177.9(6) . . . . ?
N17 Mn3 N32 C306 -162.2(5) 3_556 . . . ?
N11 Mn3 N32 C306 107.9(5) . . . . ?
N33 Mn3 N32 C306 -73.1(5) . . . . ?
N34 Mn3 N32 C306 -27.2(7) . . . . ?
N31 Mn3 N32 C306 13.3(5) . . . . ?
N17 Mn3 N33 C311 54.8(6) 3_556 . . . ?
N11 Mn3 N33 C311 143.5(7) . . . . ?
N32 Mn3 N33 C311 -33.7(6) . . . . ?
N34 Mn3 N33 C311 166.6(6) . . . . ?
N31 Mn3 N33 C311 -105.7(6) . . . . ?
N17 Mn3 N33 C315 -121.5(5) 3_556 . . . ?
N11 Mn3 N33 C315 -32.9(9) . . . . ?
N32 Mn3 N33 C315 149.9(5) . . . . ?
N34 Mn3 N33 C315 -9.8(5) . . . . ?
N31 Mn3 N33 C315 78.0(5) . . . . ?
N17 Mn3 N34 C320 -100.6(6) 3_556 . . . ?
N11 Mn3 N34 C320 -10.2(5) . . . . ?
N33 Mn3 N34 C320 177.5(6) . . . . ?
N32 Mn3 N34 C320 128.4(6) . . . . ?
N31 Mn3 N34 C320 90.2(5) . . . . ?
N17 Mn3 N34 C316 99.0(5) 3_556 . . . ?
N11 Mn3 N34 C316 -170.6(5) . . . . ?
N33 Mn3 N34 C316 17.1(5) . . . . ?
N32 Mn3 N34 C316 -32.0(7) . . . . ?
N31 Mn3 N34 C316 -70.2(5) . . . . ?
Mn3 N11 C11 Mo1 155(6) . . . . ?
C13 Mo1 C11 N11 106(8) . . . . ?
C17 Mo1 C11 N11 165(8) . . . . ?
C16 Mo1 C11 N11 -51(8) . . . . ?
C18 Mo1 C11 N11 -84(8) . . . . ?
C14 Mo1 C11 N11 26(8) . . . . ?
C15 Mo1 C11 N11 72(8) . . . . ?
C12 Mo1 C11 N11 -130(8) . . . . ?
Mn2 N12 C12 Mo1 114(22) . . . . ?
C13 Mo1 C12 N12 -129(22) . . . . ?
C17 Mo1 C12 N12 -72(22) . . . . ?
C16 Mo1 C12 N12 91(22) . . . . ?
C18 Mo1 C12 N12 14(22) . . . . ?
C14 Mo1 C12 N12 124(22) . . . . ?
C11 Mo1 C12 N12 169(22) . . . . ?
C15 Mo1 C12 N12 -30(23) . . . . ?
Mn2 N13 C13 Mo1 -20(25) 3_556 . . . ?
C17 Mo1 C13 N13 -77(24) . . . . ?
C16 Mo1 C13 N13 81(24) . . . . ?
C18 Mo1 C13 N13 -126(24) . . . . ?
C14 Mo1 C13 N13 128(24) . . . . ?
C11 Mo1 C13 N13 45(24) . . . . ?
C15 Mo1 C13 N13 -155(24) . . . . ?
C12 Mo1 C13 N13 -20(24) . . . . ?
C13 Mo1 C14 N14 -9(7) . . . . ?
C17 Mo1 C14 N14 -46(7) . . . . ?
C16 Mo1 C14 N14 143(7) . . . . ?
C18 Mo1 C14 N14 -150(7) . . . . ?
C11 Mo1 C14 N14 65(7) . . . . ?
C15 Mo1 C14 N14 -88(7) . . . . ?
C12 Mo1 C14 N14 110(7) . . . . ?
C13 Mo1 C15 N15 86(7) . . . . ?
C17 Mo1 C15 N15 13(7) . . . . ?
C16 Mo1 C15 N15 -132(7) . . . . ?
C18 Mo1 C15 N15 -76(7) . . . . ?
C14 Mo1 C15 N15 166(7) . . . . ?
C11 Mo1 C15 N15 119(7) . . . . ?
C12 Mo1 C15 N15 -29(7) . . . . ?
C13 Mo1 C16 N16 -67(7) . . . . ?
C17 Mo1 C16 N16 75(7) . . . . ?
C18 Mo1 C16 N16 130(7) . . . . ?
C14 Mo1 C16 N16 -115(7) . . . . ?
C11 Mo1 C16 N16 -32(7) . . . . ?
C15 Mo1 C16 N16 -176(7) . . . . ?
C12 Mo1 C16 N16 48(7) . . . . ?
Mn3 N17 C17 Mo1 168(10) 3_556 . . . ?
C13 Mo1 C17 N17 -40(11) . . . . ?
C16 Mo1 C17 N17 164(11) . . . . ?
C18 Mo1 C17 N17 112(11) . . . . ?
C14 Mo1 C17 N17 -1(11) . . . . ?
C11 Mo1 C17 N17 -100(11) . . . . ?
C15 Mo1 C17 N17 41(11) . . . . ?
C12 Mo1 C17 N17 -167(11) . . . . ?
C13 Mo1 C18 N18 54(20) . . . . ?
C17 Mo1 C18 N18 9(20) . . . . ?
C16 Mo1 C18 N18 -143(20) . . . . ?
C14 Mo1 C18 N18 149(20) . . . . ?
C11 Mo1 C18 N18 -111(20) . . . . ?
C15 Mo1 C18 N18 84(20) . . . . ?
C12 Mo1 C18 N18 -65(20) . . . . ?
C205 N21 C201 C202 2.9(11) . . . . ?
Mn2 N21 C201 C202 -170.1(6) . . . . ?
N21 C201 C202 C203 -1.3(13) . . . . ?
C201 C202 C203 C204 0.3(14) . . . . ?
C202 C203 C204 C205 -0.8(13) . . . . ?
C201 N21 C205 C204 -3.4(10) . . . . ?
Mn2 N21 C205 C204 170.2(6) . . . . ?
C201 N21 C205 C206 176.2(6) . . . . ?
Mn2 N21 C205 C206 -10.2(8) . . . . ?
C203 C204 C205 N21 2.4(12) . . . . ?
C203 C204 C205 C206 -177.1(7) . . . . ?
C210 N22 C206 C207 -0.4(11) . . . . ?
Mn2 N22 C206 C207 -173.0(6) . . . . ?
C210 N22 C206 C205 -179.4(6) . . . . ?
Mn2 N22 C206 C205 8.0(8) . . . . ?
N21 C205 C206 N22 1.7(9) . . . . ?
C204 C205 C206 N22 -178.7(7) . . . . ?
N21 C205 C206 C207 -177.3(7) . . . . ?
C204 C205 C206 C207 2.2(11) . . . . ?
N22 C206 C207 C208 -0.5(13) . . . . ?
C205 C206 C207 C208 178.5(8) . . . . ?
C206 C207 C208 C209 1.0(15) . . . . ?
C207 C208 C209 C210 -0.6(15) . . . . ?
C206 N22 C210 C209 0.8(11) . . . . ?
Mn2 N22 C210 C209 173.0(6) . . . . ?
C208 C209 C210 N22 -0.3(14) . . . . ?
C215 N23 C211 C212 0.2(10) . . . . ?
Mn2 N23 C211 C212 167.9(5) . . . . ?
N23 C211 C212 C213 -1.4(11) . . . . ?
C211 C212 C213 C214 1.1(12) . . . . ?
C212 C213 C214 C215 0.3(12) . . . . ?
C211 N23 C215 C214 1.3(10) . . . . ?
Mn2 N23 C215 C214 -167.2(5) . . . . ?
C211 N23 C215 C216 -177.0(6) . . . . ?
Mn2 N23 C215 C216 14.6(7) . . . . ?
C213 C214 C215 N23 -1.5(11) . . . . ?
C213 C214 C215 C216 176.6(7) . . . . ?
C220 N24 C216 C217 -4.9(10) . . . . ?
Mn2 N24 C216 C217 168.1(6) . . . . ?
C220 N24 C216 C215 173.2(6) . . . . ?
Mn2 N24 C216 C215 -13.7(8) . . . . ?
N23 C215 C216 N24 -0.6(9) . . . . ?
C214 C215 C216 N24 -178.8(6) . . . . ?
N23 C215 C216 C217 177.4(7) . . . . ?
C214 C215 C216 C217 -0.7(11) . . . . ?
N24 C216 C217 C218 4.0(12) . . . . ?
C215 C216 C217 C218 -174.0(8) . . . . ?
C216 C217 C218 C219 -0.5(14) . . . . ?
C217 C218 C219 C220 -1.8(14) . . . . ?
C216 N24 C220 C219 2.6(11) . . . . ?
Mn2 N24 C220 C219 -170.0(6) . . . . ?
C218 C219 C220 N24 0.8(13) . . . . ?
C305 N31 C301 C302 0.3(11) . . . . ?
Mn3 N31 C301 C302 173.0(6) . . . . ?
N31 C301 C302 C303 0.1(12) . . . . ?
C301 C302 C303 C304 -0.4(12) . . . . ?
C302 C303 C304 C305 0.3(12) . . . . ?
C301 N31 C305 C304 -0.4(10) . . . . ?
Mn3 N31 C305 C304 -173.8(5) . . . . ?
C301 N31 C305 C306 -177.8(6) . . . . ?
Mn3 N31 C305 C306 8.8(8) . . . . ?
C303 C304 C305 N31 0.1(11) . . . . ?
C303 C304 C305 C306 177.4(7) . . . . ?
C310 N32 C306 C307 -2.0(10) . . . . ?
Mn3 N32 C306 C307 167.5(5) . . . . ?
C310 N32 C306 C305 176.8(6) . . . . ?
Mn3 N32 C306 C305 -13.7(8) . . . . ?
N31 C305 C306 N32 3.2(9) . . . . ?
C304 C305 C306 N32 -174.2(7) . . . . ?
N31 C305 C306 C307 -178.0(7) . . . . ?
C304 C305 C306 C307 4.6(11) . . . . ?
N32 C306 C307 C308 2.5(11) . . . . ?
C305 C306 C307 C308 -176.3(7) . . . . ?
C306 C307 C308 C309 -1.4(12) . . . . ?
C307 C308 C309 C310 0.0(12) . . . . ?
C306 N32 C310 C309 0.5(11) . . . . ?
Mn3 N32 C310 C309 -168.1(5) . . . . ?
C308 C309 C310 N32 0.5(11) . . . . ?
C315 N33 C311 C312 0.1(12) . . . . ?
Mn3 N33 C311 C312 -176.2(7) . . . . ?
N33 C311 C312 C313 -0.7(14) . . . . ?
C311 C312 C313 C314 -0.3(15) . . . . ?
C312 C313 C314 C315 1.8(15) . . . . ?
C311 N33 C315 C314 1.5(11) . . . . ?
Mn3 N33 C315 C314 178.1(6) . . . . ?
C311 N33 C315 C316 -174.7(6) . . . . ?
Mn3 N33 C315 C316 1.9(8) . . . . ?
C313 C314 C315 N33 -2.5(13) . . . . ?
C313 C314 C315 C316 173.5(8) . . . . ?
C320 N34 C316 C317 -4.0(10) . . . . ?
Mn3 N34 C316 C317 157.6(6) . . . . ?
C320 N34 C316 C315 176.0(6) . . . . ?
Mn3 N34 C316 C315 -22.3(7) . . . . ?
N33 C315 C316 N34 13.7(9) . . . . ?
C314 C315 C316 N34 -162.4(7) . . . . ?
N33 C315 C316 C317 -166.2(7) . . . . ?
C314 C315 C316 C317 17.6(12) . . . . ?
N34 C316 C317 C318 3.6(12) . . . . ?
C315 C316 C317 C318 -176.4(8) . . . . ?
C316 C317 C318 C319 -1.2(14) . . . . ?
C317 C318 C319 C320 -0.6(13) . . . . ?
C316 N34 C320 C319 2.2(11) . . . . ?
Mn3 N34 C320 C319 -157.8(6) . . . . ?
C318 C319 C320 N34 0.1(12) . . . . ?
