#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106846.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_7106846
loop_
_publ_author_name
'Jung Hee Yoon'
'Dae Won Ryu'
'Sang Yup Choi'
'Hyoung Chan Kim'
'Eui Kwan Koh'
'Jun Tao'
'Chang Seop Hong'
_publ_section_title
;
 Spin crossover in the cyanide-bridged MoVMnIII single-chain magnet
 containing FeII cations
;
_journal_name_full               Chem.Commun.
_journal_page_first              10416
_journal_paper_doi               10.1039/c1cc13627e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C62 H80 Br2 Fe Mn Mo N22 O9'
_chemical_formula_weight         1644.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.154(3)
_cell_angle_beta                 89.071(3)
_cell_angle_gamma                84.376(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7696(6)
_cell_length_b                   13.8437(7)
_cell_length_c                   24.4199(14)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.088
_cell_measurement_theta_min      2.215
_cell_volume                     3622.5(3)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80068
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.8250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1682
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.273
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         14300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+4.4429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                10139
_reflns_number_total             14300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13627e.txt
_cod_data_source_block           p-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106846
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.45431(4) 0.96317(2) 0.254636(16) 0.01770(11) Uani 1 1 d . . .
C1 C 0.2659(5) 1.0161(3) 0.23126(19) 0.0204(10) Uani 1 1 d . . .
N1 N 0.1644(4) 1.0420(3) 0.22027(16) 0.0249(9) Uani 1 1 d . . .
C2 C 0.3387(4) 0.9446(3) 0.3262(2) 0.0251(11) Uani 1 1 d . . .
N2 N 0.2769(4) 0.9361(3) 0.36419(18) 0.0346(11) Uani 1 1 d . . .
C3 C 0.3553(5) 0.8412(3) 0.2323(2) 0.0269(12) Uani 1 1 d . . .
N3 N 0.3022(4) 0.7765(3) 0.2221(2) 0.0392(12) Uani 1 1 d . . .
C4 C 0.5782(5) 0.8314(4) 0.2580(3) 0.0490(17) Uani 1 1 d . . .
N4 N 0.6447(5) 0.7625(4) 0.2601(4) 0.096(3) Uani 1 1 d . . .
C5 C 0.5585(5) 0.9780(4) 0.3280(2) 0.0363(14) Uani 1 1 d . . .
N5 N 0.6145(5) 0.9866(4) 0.3674(2) 0.0563(15) Uani 1 1 d . . .
C6 C 0.4593(4) 0.9798(3) 0.1670(2) 0.0210(10) Uani 1 1 d . . .
N6 N 0.4563(4) 0.9930(3) 0.12038(19) 0.0297(10) Uani 1 1 d . . .
C7 C 0.4358(4) 1.1191(3) 0.26335(19) 0.0235(11) Uani 1 1 d . . .
N7 N 0.4273(4) 1.2014(3) 0.26728(18) 0.0354(11) Uani 1 1 d . . .
C8 C 0.6368(5) 1.0061(3) 0.23211(19) 0.0233(11) Uani 1 1 d . . .
N8 N 0.7351(4) 1.0285(3) 0.22257(18) 0.0309(10) Uani 1 1 d . . .
Mn1 Mn -0.05075(7) 1.04425(5) 0.21528(3) 0.02207(18) Uani 1 1 d . . .
O1 O -0.0675(3) 1.1810(2) 0.21466(13) 0.0256(8) Uani 1 1 d . . .
O2 O -0.0567(3) 1.0370(2) 0.13946(13) 0.0235(7) Uani 1 1 d . . .
N9 N -0.0473(4) 1.0393(3) 0.29646(17) 0.0274(10) Uani 1 1 d . . .
N10 N -0.0264(4) 0.9005(3) 0.22411(16) 0.0252(9) Uani 1 1 d . . .
C9 C -0.0251(4) 1.2353(3) 0.2527(2) 0.0254(11) Uani 1 1 d . . .
C10 C -0.0113(5) 1.3341(3) 0.2388(2) 0.0312(12) Uani 1 1 d . . .
H10 H -0.0291 1.3569 0.2026 0.037 Uiso 1 1 calc R . .
C11 C 0.0272(5) 1.3968(3) 0.2765(2) 0.0345(13) Uani 1 1 d . . .
H11 H 0.0369 1.4622 0.2664 0.041 Uiso 1 1 calc R . .
C12 C 0.0518(5) 1.3640(4) 0.3298(2) 0.0325(13) Uani 1 1 d . . .
C13 C 0.0397(5) 1.2698(3) 0.3449(2) 0.0299(12) Uani 1 1 d . . .
H13 H 0.0569 1.2487 0.3815 0.036 Uiso 1 1 calc R . .
C14 C 0.0021(4) 1.2046(3) 0.3069(2) 0.0238(11) Uani 1 1 d . . .
C15 C -0.0170(5) 1.1074(3) 0.3265(2) 0.0280(12) Uani 1 1 d . . .
H15 H -0.0061 1.0937 0.3645 0.034 Uiso 1 1 calc R . .
C16 C -0.0709(5) 0.9413(3) 0.3179(2) 0.0329(13) Uani 1 1 d . . .
H16 H -0.1609 0.9332 0.3118 0.039 Uiso 1 1 calc R . .
C17 C -0.0463(5) 0.9228(4) 0.3776(2) 0.0315(12) Uani 1 1 d . . .
H17A H -0.1042 0.9669 0.3998 0.038 Uiso 1 1 calc R . .
H17B H 0.0401 0.9361 0.3858 0.038 Uiso 1 1 calc R . .
C18 C -0.0642(6) 0.8172(4) 0.3926(2) 0.0418(15) Uani 1 1 d . . .
H18A H -0.0407 0.8044 0.4312 0.050 Uiso 1 1 calc R . .
H18B H -0.1533 0.8068 0.3891 0.050 Uiso 1 1 calc R . .
C19 C 0.0128(6) 0.7473(4) 0.3566(2) 0.0443(16) Uani 1 1 d . . .
H19A H -0.0040 0.6803 0.3667 0.053 Uiso 1 1 calc R . .
H19B H 0.1023 0.7532 0.3629 0.053 Uiso 1 1 calc R . .
C20 C -0.0150(6) 0.7655(3) 0.2962(2) 0.0330(13) Uani 1 1 d . . .
H20A H -0.1024 0.7537 0.2890 0.040 Uiso 1 1 calc R . .
H20B H 0.0407 0.7203 0.2737 0.040 Uiso 1 1 calc R . .
C21 C 0.0055(6) 0.8701(3) 0.2811(2) 0.0360(14) Uani 1 1 d . . .
H21 H 0.0956 0.8784 0.2865 0.043 Uiso 1 1 calc R . .
C22 C -0.0375(5) 0.8395(3) 0.1856(2) 0.0271(12) Uani 1 1 d . . .
H22 H -0.0287 0.7725 0.1953 0.033 Uiso 1 1 calc R . .
C23 C -0.0617(4) 0.8635(3) 0.1296(2) 0.0237(11) Uani 1 1 d . . .
C24 C -0.0712(4) 0.7862(3) 0.0932(2) 0.0252(11) Uani 1 1 d . . .
H24 H -0.0656 0.7212 0.1066 0.030 Uiso 1 1 calc R . .
C25 C -0.0883(5) 0.8054(3) 0.0390(2) 0.0266(11) Uani 1 1 d . . .
C26 C -0.1017(5) 0.9001(3) 0.0188(2) 0.0287(12) Uani 1 1 d . . .
H26 H -0.1166 0.9121 -0.0190 0.034 Uiso 1 1 calc R . .
C27 C -0.0935(5) 0.9761(3) 0.0534(2) 0.0276(12) Uani 1 1 d . . .
H27 H -0.1037 1.0406 0.0392 0.033 Uiso 1 1 calc R . .
C28 C -0.0704(4) 0.9607(3) 0.1093(2) 0.0223(11) Uani 1 1 d . . .
Br1 Br 0.09938(6) 1.45340(4) 0.38204(2) 0.04159(17) Uani 1 1 d . . .
Br2 Br -0.09750(5) 0.70239(3) -0.01083(2) 0.03192(14) Uani 1 1 d . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.0245(2) Uani 1 2 d S . .
N11 N 0.4683(4) 0.5432(3) 0.41533(17) 0.0291(10) Uani 1 1 d . . .
N12 N 0.4482(4) 0.4699(3) 0.38030(17) 0.0271(10) Uani 1 1 d . . .
N13 N 0.6316(4) 0.3873(3) 0.46468(16) 0.0257(10) Uani 1 1 d . . .
N14 N 0.5978(4) 0.3482(3) 0.41709(17) 0.0238(9) Uani 1 1 d . . .
N15 N 0.3604(4) 0.4012(3) 0.48463(18) 0.0307(10) Uani 1 1 d . . .
N16 N 0.3817(4) 0.3446(3) 0.43909(17) 0.0267(10) Uani 1 1 d . . .
C29 C 0.4540(6) 0.7214(3) 0.4105(2) 0.0476(17) Uani 1 1 d . . .
H29A H 0.4761 0.7131 0.4492 0.071 Uiso 1 1 calc R . .
H29B H 0.3743 0.7618 0.4075 0.071 Uiso 1 1 calc R . .
H29C H 0.5192 0.7531 0.3907 0.071 Uiso 1 1 calc R . .
C30 C 0.4424(5) 0.6252(3) 0.3863(2) 0.0367(14) Uani 1 1 d . . .
C31 C 0.4067(6) 0.6044(4) 0.3335(2) 0.0437(15) Uani 1 1 d . . .
H31 H 0.3834 0.6503 0.3053 0.052 Uiso 1 1 calc R . .
C32 C 0.4115(5) 0.5051(3) 0.3300(2) 0.0331(13) Uani 1 1 d . . .
C33 C 0.3845(6) 0.4423(4) 0.2839(2) 0.0486(17) Uani 1 1 d . . .
H33A H 0.4605 0.4016 0.2734 0.073 Uiso 1 1 calc R . .
H33B H 0.3553 0.4829 0.2526 0.073 Uiso 1 1 calc R . .
H33C H 0.3197 0.4008 0.2952 0.073 Uiso 1 1 calc R . .
C34 C 0.8207(6) 0.3729(4) 0.5215(2) 0.0480(17) Uani 1 1 d . . .
H34A H 0.7739 0.4255 0.5418 0.072 Uiso 1 1 calc R . .
H34B H 0.9005 0.3940 0.5088 0.072 Uiso 1 1 calc R . .
H34C H 0.8360 0.3158 0.5456 0.072 Uiso 1 1 calc R . .
C35 C 0.7467(5) 0.3476(3) 0.4733(2) 0.0286(12) Uani 1 1 d . . .
C36 C 0.7850(5) 0.2826(3) 0.4322(2) 0.0347(13) Uani 1 1 d . . .
H36 H 0.8632 0.2446 0.4296 0.042 Uiso 1 1 calc R . .
C37 C 0.6890(5) 0.2837(3) 0.3961(2) 0.0295(12) Uani 1 1 d . . .
C38 C 0.6758(5) 0.2312(4) 0.3441(3) 0.0485(17) Uani 1 1 d . . .
H38A H 0.5874 0.2241 0.3381 0.073 Uiso 1 1 calc R . .
H38B H 0.7224 0.1669 0.3465 0.073 Uiso 1 1 calc R . .
H38C H 0.7089 0.2681 0.3136 0.073 Uiso 1 1 calc R . .
C39 C 0.2278(6) 0.3979(4) 0.5680(2) 0.0458(16) Uani 1 1 d . . .
H39A H 0.2687 0.4561 0.5763 0.069 Uiso 1 1 calc R . .
H39B H 0.2447 0.3494 0.5973 0.069 Uiso 1 1 calc R . .
H39C H 0.1376 0.4149 0.5655 0.069 Uiso 1 1 calc R . .
C40 C 0.2777(5) 0.3569(3) 0.5145(2) 0.0340(13) Uani 1 1 d . . .
C41 C 0.2487(5) 0.2727(4) 0.4892(2) 0.0391(14) Uani 1 1 d . . .
H41 H 0.1922 0.2291 0.5026 0.047 Uiso 1 1 calc R . .
C42 C 0.3166(5) 0.2647(3) 0.4419(2) 0.0318(13) Uani 1 1 d . . .
C43 C 0.3271(5) 0.1899(4) 0.3984(2) 0.0394(14) Uani 1 1 d . . .
H43A H 0.2639 0.1445 0.4048 0.059 Uiso 1 1 calc R . .
H43B H 0.4104 0.1544 0.3991 0.059 Uiso 1 1 calc R . .
H43C H 0.3140 0.2216 0.3625 0.059 Uiso 1 1 calc R . .
C44 C 0.4712(4) 0.3695(3) 0.3980(2) 0.0257(11) Uani 1 1 d . . .
H44 H 0.4615 0.3281 0.3654 0.031 Uiso 1 1 calc R . .
Fe2 Fe 0.5000 0.5000 0.0000 0.0307(3) Uani 1 2 d S . .
N17 N 0.3602(4) 0.4554(3) 0.05752(19) 0.0329(11) Uani 1 1 d . . .
N18 N 0.3740(4) 0.3603(2) 0.07538(17) 0.0247(10) Uani 1 1 d . . .
N19 N 0.6307(4) 0.4066(3) 0.04937(19) 0.0336(11) Uani 1 1 d . . .
N20 N 0.5925(4) 0.3164(3) 0.06264(18) 0.0285(10) Uani 1 1 d . . .
N21 N 0.5320(4) 0.6310(3) 0.04197(19) 0.0327(11) Uani 1 1 d . . .
N22 N 0.5475(4) 0.7106(2) 0.00900(17) 0.0247(10) Uani 1 1 d . . .
C45 C 0.2187(6) 0.6000(4) 0.0806(3) 0.065(2) Uani 1 1 d . . .
H45A H 0.2410 0.6349 0.1131 0.098 Uiso 1 1 calc R . .
H45B H 0.1278 0.6072 0.0767 0.098 Uiso 1 1 calc R . .
H45C H 0.2578 0.6270 0.0481 0.098 Uiso 1 1 calc R . .
C46 C 0.2634(5) 0.4952(3) 0.0867(3) 0.0405(15) Uani 1 1 d . . .
C47 C 0.2171(5) 0.4263(4) 0.1225(2) 0.0415(15) Uani 1 1 d . . .
H47 H 0.1489 0.4372 0.1476 0.050 Uiso 1 1 calc R . .
C48 C 0.2893(5) 0.3405(3) 0.1142(2) 0.0253(11) Uani 1 1 d . . .
C49 C 0.2806(5) 0.2420(3) 0.1395(2) 0.0328(13) Uani 1 1 d . . .
H49A H 0.2677 0.1955 0.1107 0.049 Uiso 1 1 calc R . .
H49B H 0.2102 0.2449 0.1656 0.049 Uiso 1 1 calc R . .
H49C H 0.3580 0.2212 0.1587 0.049 Uiso 1 1 calc R . .
C50 C 0.8220(6) 0.4881(4) 0.0615(3) 0.0565(19) Uani 1 1 d . . .
H50A H 0.8862 0.4743 0.0330 0.085 Uiso 1 1 calc R . .
H50B H 0.8618 0.5001 0.0962 0.085 Uiso 1 1 calc R . .
H50C H 0.7669 0.5456 0.0508 0.085 Uiso 1 1 calc R . .
C51 C 0.7471(5) 0.4030(4) 0.0682(3) 0.0396(15) Uani 1 1 d . . .
C52 C 0.7825(5) 0.3120(4) 0.0923(3) 0.0404(15) Uani 1 1 d . . .
H52 H 0.8610 0.2916 0.1080 0.049 Uiso 1 1 calc R . .
C53 C 0.6830(5) 0.2583(3) 0.0891(2) 0.0356(14) Uani 1 1 d . . .
C54 C 0.6649(5) 0.1578(4) 0.1072(3) 0.0430(15) Uani 1 1 d . . .
H54A H 0.5977 0.1594 0.1348 0.065 Uiso 1 1 calc R . .
H54B H 0.7424 0.1273 0.1231 0.065 Uiso 1 1 calc R . .
H54C H 0.6427 0.1203 0.0757 0.065 Uiso 1 1 calc R . .
C55 C 0.5451(6) 0.5940(4) 0.1414(2) 0.0483(17) Uani 1 1 d . . .
H55A H 0.5168 0.5325 0.1296 0.072 Uiso 1 1 calc R . .
H55B H 0.4850 0.6248 0.1679 0.072 Uiso 1 1 calc R . .
H55C H 0.6269 0.5816 0.1584 0.072 Uiso 1 1 calc R . .
C56 C 0.5549(5) 0.6603(3) 0.0925(2) 0.0352(13) Uani 1 1 d . . .
C57 C 0.5855(5) 0.7560(3) 0.0914(2) 0.0316(13) Uani 1 1 d . . .
H57 H 0.6061 0.7925 0.1220 0.038 Uiso 1 1 calc R . .
C58 C 0.5801(5) 0.7872(3) 0.0382(2) 0.0280(12) Uani 1 1 d . . .
C59 C 0.5994(5) 0.8815(3) 0.0113(2) 0.0292(12) Uani 1 1 d . . .
H59A H 0.6675 0.8720 -0.0157 0.044 Uiso 1 1 calc R . .
H59B H 0.6209 0.9274 0.0390 0.044 Uiso 1 1 calc R . .
H59C H 0.5226 0.9073 -0.0069 0.044 Uiso 1 1 calc R . .
C60 C 0.4696(4) 0.2940(3) 0.0494(2) 0.0255(11) Uani 1 1 d . . .
H60 H 0.4599 0.2278 0.0647 0.031 Uiso 1 1 calc R . .
O3 O 0.0194(4) 0.1160(3) 0.46702(15) 0.0406(10) Uani 1 1 d . . .
O4 O 0.1895(8) 0.6014(5) 0.2197(4) 0.144(3) Uani 1 1 d . . .
O5 O 0.9590(7) 0.5790(4) 0.1783(3) 0.104(2) Uani 1 1 d . . .
O6 O 0.1933(4) 0.9476(3) 0.47453(16) 0.0527(12) Uani 1 1 d . . .
O7 O 0.7862(6) 0.5803(4) 0.2596(3) 0.118(3) Uani 1 1 d . . .
H7 H 0.7994 0.6202 0.2839 0.177 Uiso 1 1 calc R . .
C61 C 0.7247(9) 0.5067(6) 0.2824(5) 0.118(4) Uani 1 1 d . . .
H61A H 0.7740 0.4760 0.3125 0.178 Uiso 1 1 calc R . .
H61B H 0.7134 0.4583 0.2545 0.178 Uiso 1 1 calc R . .
H61C H 0.6430 0.5334 0.2965 0.178 Uiso 1 1 calc R . .
O8 O 0.2986(4) 0.9267(3) 0.03711(16) 0.0470(11) Uani 1 1 d . . .
H8 H 0.3476 0.9503 0.0585 0.070 Uiso 1 1 calc R . .
C62 C 0.2448(6) 0.8519(4) 0.0632(3) 0.0580(19) Uani 1 1 d . . .
H62A H 0.3099 0.8003 0.0730 0.087 Uiso 1 1 calc R . .
H62B H 0.1854 0.8260 0.0386 0.087 Uiso 1 1 calc R . .
H62C H 0.2009 0.8762 0.0964 0.087 Uiso 1 1 calc R . .
O9A O 0.3964(10) 1.0022(6) 0.5167(3) 0.158(6) Uiso 0.50 1 d PR . .
O9B O 0.3995(10) 0.8914(6) 0.5314(3) 0.145(6) Uiso 0.50 1 d PR . .
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'
Fe Fe 0.3463 0.8444 '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'
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
C6 Mo1 C5 143.88(19) . . ?
C6 Mo1 C4 96.1(2) . . ?
C5 Mo1 C4 76.4(2) . . ?
C6 Mo1 C2 145.86(18) . . ?
C5 Mo1 C2 69.58(19) . . ?
C4 Mo1 C2 100.8(2) . . ?
C6 Mo1 C7 90.26(17) . . ?
C5 Mo1 C7 79.0(2) . . ?
C4 Mo1 C7 146.2(2) . . ?
C2 Mo1 C7 91.80(17) . . ?
C6 Mo1 C3 80.43(18) . . ?
C5 Mo1 C3 127.2(2) . . ?
C4 Mo1 C3 70.1(2) . . ?
C2 Mo1 C3 77.85(19) . . ?
C7 Mo1 C3 143.59(18) . . ?
C6 Mo1 C8 72.79(18) . . ?
C5 Mo1 C8 71.14(19) . . ?
C4 Mo1 C8 74.8(2) . . ?
C2 Mo1 C8 140.34(18) . . ?
C7 Mo1 C8 75.54(17) . . ?
C3 Mo1 C8 132.75(17) . . ?
C6 Mo1 C1 74.02(17) . . ?
C5 Mo1 C1 132.58(18) . . ?
C4 Mo1 C1 141.0(2) . . ?
C2 Mo1 C1 74.15(17) . . ?
C7 Mo1 C1 72.62(17) . . ?
C3 Mo1 C1 70.97(17) . . ?
C8 Mo1 C1 133.25(16) . . ?
N1 C1 Mo1 177.5(4) . . ?
C1 N1 Mn1 159.7(4) . . ?
N2 C2 Mo1 179.1(4) . . ?
N3 C3 Mo1 178.1(5) . . ?
N4 C4 Mo1 179.0(6) . . ?
N5 C5 Mo1 179.5(6) . . ?
N6 C6 Mo1 176.0(4) . . ?
N7 C7 Mo1 178.9(5) . . ?
N8 C8 Mo1 176.9(4) . . ?
C8 N8 Mn1 167.4(4) . 1_655 ?
O2 Mn1 O1 93.40(14) . . ?
O2 Mn1 N9 174.74(15) . . ?
O1 Mn1 N9 91.67(15) . . ?
O2 Mn1 N10 92.48(15) . . ?
O1 Mn1 N10 173.83(16) . . ?
N9 Mn1 N10 82.50(16) . . ?
O2 Mn1 N1 96.16(14) . . ?
O1 Mn1 N1 90.61(14) . . ?
N9 Mn1 N1 85.17(16) . . ?
N10 Mn1 N1 86.89(15) . . ?
O2 Mn1 N8 90.80(15) . 1_455 ?
O1 Mn1 N8 95.46(14) . 1_455 ?
N9 Mn1 N8 87.32(16) . 1_455 ?
N10 Mn1 N8 86.33(15) . 1_455 ?
N1 Mn1 N8 170.48(14) . 1_455 ?
C9 O1 Mn1 124.9(3) . . ?
C28 O2 Mn1 128.5(3) . . ?
C15 N9 C16 123.6(4) . . ?
C15 N9 Mn1 124.8(4) . . ?
C16 N9 Mn1 111.2(3) . . ?
C22 N10 C21 122.9(4) . . ?
C22 N10 Mn1 124.9(3) . . ?
C21 N10 Mn1 112.2(3) . . ?
O1 C9 C14 125.1(4) . . ?
O1 C9 C10 117.4(5) . . ?
C14 C9 C10 117.4(5) . . ?
C11 C10 C9 121.4(5) . . ?
C10 C11 C12 119.5(5) . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 Br1 120.1(4) . . ?
C11 C12 Br1 118.8(4) . . ?
C12 C13 C14 120.2(5) . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 C15 117.4(5) . . ?
C9 C14 C15 122.0(5) . . ?
N9 C15 C14 124.6(5) . . ?
N9 C16 C17 116.0(4) . . ?
N9 C16 C21 105.2(4) . . ?
C17 C16 C21 113.0(4) . . ?
C16 C17 C18 110.0(4) . . ?
C19 C18 C17 111.9(5) . . ?
C18 C19 C20 112.0(5) . . ?
C19 C20 C21 109.4(4) . . ?
N10 C21 C16 106.0(4) . . ?
N10 C21 C20 115.5(4) . . ?
C16 C21 C20 111.3(4) . . ?
N10 C22 C23 125.8(4) . . ?
C24 C23 C28 119.9(4) . . ?
C24 C23 C22 117.6(4) . . ?
C28 C23 C22 122.5(4) . . ?
C25 C24 C23 119.6(4) . . ?
C24 C25 C26 121.2(5) . . ?
C24 C25 Br2 120.3(4) . . ?
C26 C25 Br2 118.4(4) . . ?
C27 C26 C25 120.0(5) . . ?
C26 C27 C28 121.4(4) . . ?
O2 C28 C27 118.0(4) . . ?
O2 C28 C23 124.3(4) . . ?
C27 C28 C23 117.8(4) . . ?
N11 Fe1 N11 180.00(7) 2_666 . ?
N11 Fe1 N15 96.34(16) 2_666 . ?
N11 Fe1 N15 83.66(16) . . ?
N11 Fe1 N15 83.66(16) 2_666 2_666 ?
N11 Fe1 N15 96.34(16) . 2_666 ?
N15 Fe1 N15 180.00(14) . 2_666 ?
N11 Fe1 N13 96.05(14) 2_666 . ?
N11 Fe1 N13 83.95(14) . . ?
N15 Fe1 N13 85.08(15) . . ?
N15 Fe1 N13 94.92(15) 2_666 . ?
N11 Fe1 N13 83.95(14) 2_666 2_666 ?
N11 Fe1 N13 96.05(14) . 2_666 ?
N15 Fe1 N13 94.92(15) . 2_666 ?
N15 Fe1 N13 85.08(15) 2_666 2_666 ?
N13 Fe1 N13 180.00(19) . 2_666 ?
C30 N11 N12 105.2(4) . . ?
C30 N11 Fe1 138.1(3) . . ?
N12 N11 Fe1 115.7(3) . . ?
C32 N12 N11 111.6(4) . . ?
C32 N12 C44 128.2(4) . . ?
N11 N12 C44 120.2(4) . . ?
C35 N13 N14 104.8(4) . . ?
C35 N13 Fe1 138.3(3) . . ?
N14 N13 Fe1 116.5(3) . . ?
N13 N14 C37 112.4(4) . . ?
N13 N14 C44 119.4(3) . . ?
C37 N14 C44 127.8(4) . . ?
C40 N15 N16 104.5(4) . . ?
C40 N15 Fe1 136.3(4) . . ?
N16 N15 Fe1 115.5(3) . . ?
C42 N16 N15 111.5(4) . . ?
C42 N16 C44 128.5(4) . . ?
N15 N16 C44 119.8(4) . . ?
N11 C30 C31 110.5(4) . . ?
N11 C30 C29 121.3(5) . . ?
C31 C30 C29 128.2(5) . . ?
C32 C31 C30 107.0(5) . . ?
N12 C32 C31 105.7(5) . . ?
N12 C32 C33 123.4(4) . . ?
C31 C32 C33 130.9(5) . . ?
N13 C35 C36 110.7(5) . . ?
N13 C35 C34 122.3(4) . . ?
C36 C35 C34 127.0(5) . . ?
C37 C36 C35 107.1(4) . . ?
N14 C37 C36 105.0(4) . . ?
N14 C37 C38 123.1(5) . . ?
C36 C37 C38 131.9(4) . . ?
N15 C40 C41 110.9(4) . . ?
N15 C40 C39 121.1(5) . . ?
C41 C40 C39 127.9(5) . . ?
C42 C41 C40 107.1(5) . . ?
C41 C42 N16 105.9(4) . . ?
C41 C42 C43 132.1(5) . . ?
N16 C42 C43 122.1(5) . . ?
N16 C44 N12 111.7(3) . . ?
N16 C44 N14 111.1(4) . . ?
N12 C44 N14 111.1(4) . . ?
N21 Fe2 N21 180.0(2) 2_665 . ?
N21 Fe2 N17 84.16(16) 2_665 . ?
N21 Fe2 N17 95.84(16) . . ?
N21 Fe2 N17 95.84(16) 2_665 2_665 ?
N21 Fe2 N17 84.16(16) . 2_665 ?
N17 Fe2 N17 180.0(2) . 2_665 ?
N21 Fe2 N19 85.43(16) 2_665 . ?
N21 Fe2 N19 94.57(16) . . ?
N17 Fe2 N19 84.63(16) . . ?
N17 Fe2 N19 95.37(16) 2_665 . ?
N21 Fe2 N19 94.57(16) 2_665 2_665 ?
N21 Fe2 N19 85.43(16) . 2_665 ?
N17 Fe2 N19 95.37(16) . 2_665 ?
N17 Fe2 N19 84.63(16) 2_665 2_665 ?
N19 Fe2 N19 180.0(2) . 2_665 ?
C46 N17 N18 104.0(4) . . ?
C46 N17 Fe2 138.9(3) . . ?
N18 N17 Fe2 116.9(3) . . ?
C48 N18 N17 113.1(4) . . ?
C48 N18 C60 128.4(4) . . ?
N17 N18 C60 118.3(4) . . ?
C51 N19 N20 104.4(4) . . ?
C51 N19 Fe2 140.2(3) . . ?
N20 N19 Fe2 115.0(3) . . ?
C53 N20 N19 112.1(4) . . ?
C53 N20 C60 127.6(4) . . ?
N19 N20 C60 120.3(4) . . ?
C56 N21 N22 104.4(4) . . ?
C56 N21 Fe2 139.4(3) . . ?
N22 N21 Fe2 115.8(3) . . ?
C58 N22 N21 112.0(4) . . ?
C58 N22 C60 127.7(4) . 2_665 ?
N21 N22 C60 120.3(4) . 2_665 ?
N17 C46 C47 110.8(4) . . ?
N17 C46 C45 121.4(5) . . ?
C47 C46 C45 127.8(5) . . ?
C48 C47 C46 106.7(5) . . ?
N18 C48 C47 105.4(4) . . ?
N18 C48 C49 124.2(4) . . ?
C47 C48 C49 130.4(5) . . ?
N19 C51 C52 110.6(5) . . ?
N19 C51 C50 120.9(4) . . ?
C52 C51 C50 128.5(5) . . ?
C53 C52 C51 107.3(5) . . ?
N20 C53 C52 105.6(4) . . ?
N20 C53 C54 122.3(5) . . ?
C52 C53 C54 132.0(5) . . ?
N21 C56 C57 110.7(5) . . ?
N21 C56 C55 121.2(5) . . ?
C57 C56 C55 128.1(5) . . ?
C58 C57 C56 107.2(5) . . ?
C57 C58 N22 105.7(4) . . ?
C57 C58 C59 132.7(5) . . ?
N22 C58 C59 121.5(5) . . ?
N20 C60 N22 112.1(4) . 2_665 ?
N20 C60 N18 111.7(4) . . ?
N22 C60 N18 111.9(4) 2_665 . ?
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 C6 2.149(5) . ?
Mo1 C5 2.151(6) . ?
Mo1 C4 2.154(5) . ?
Mo1 C2 2.155(5) . ?
Mo1 C7 2.162(4) . ?
Mo1 C3 2.164(5) . ?
Mo1 C8 2.168(6) . ?
Mo1 C1 2.171(5) . ?
C1 N1 1.150(6) . ?
N1 Mn1 2.320(4) . ?
C2 N2 1.145(6) . ?
C3 N3 1.142(6) . ?
C4 N4 1.136(7) . ?
C5 N5 1.159(7) . ?
C6 N6 1.151(6) . ?
C7 N7 1.139(6) . ?
C8 N8 1.152(6) . ?
N8 Mn1 2.341(5) 1_655 ?
Mn1 O2 1.858(3) . ?
Mn1 O1 1.884(3) . ?
Mn1 N9 1.984(4) . ?
Mn1 N10 1.991(4) . ?
Mn1 N8 2.341(5) 1_455 ?
O1 C9 1.319(6) . ?
O2 C28 1.317(5) . ?
N9 C15 1.274(6) . ?
N9 C16 1.491(6) . ?
N10 C22 1.289(6) . ?
N10 C21 1.484(6) . ?
C9 C14 1.410(7) . ?
C9 C10 1.425(6) . ?
C10 C11 1.372(7) . ?
C11 C12 1.392(7) . ?
C12 C13 1.369(7) . ?
C12 Br1 1.901(5) . ?
C13 C14 1.397(7) . ?
C14 C15 1.454(6) . ?
C16 C17 1.500(7) . ?
C16 C21 1.516(7) . ?
C17 C18 1.531(7) . ?
C18 C19 1.496(7) . ?
C19 C20 1.522(7) . ?
C20 C21 1.526(6) . ?
C22 C23 1.424(7) . ?
C23 C24 1.413(6) . ?
C23 C28 1.422(6) . ?
C24 C25 1.358(7) . ?
C25 C26 1.388(6) . ?
C25 Br2 1.900(5) . ?
C26 C27 1.370(6) . ?
C27 C28 1.400(7) . ?
Fe1 N11 2.167(4) 2_666 ?
Fe1 N11 2.167(4) . ?
Fe1 N15 2.170(4) . ?
Fe1 N15 2.170(4) 2_666 ?
Fe1 N13 2.180(3) . ?
Fe1 N13 2.180(3) 2_666 ?
N11 C30 1.336(6) . ?
N11 N12 1.373(5) . ?
N12 C32 1.364(6) . ?
N12 C44 1.447(5) . ?
N13 C35 1.325(6) . ?
N13 N14 1.359(5) . ?
N14 C37 1.360(5) . ?
N14 C44 1.449(6) . ?
N15 C40 1.332(7) . ?
N15 N16 1.373(5) . ?
N16 C42 1.366(6) . ?
N16 C44 1.442(6) . ?
C29 C30 1.483(7) . ?
C30 C31 1.394(8) . ?
C31 C32 1.374(7) . ?
C32 C33 1.484(7) . ?
C34 C35 1.497(8) . ?
C35 C36 1.388(6) . ?
C36 C37 1.369(7) . ?
C37 C38 1.488(7) . ?
C39 C40 1.504(7) . ?
C40 C41 1.390(7) . ?
C41 C42 1.358(7) . ?
C42 C43 1.491(7) . ?
Fe2 N21 2.156(4) 2_665 ?
Fe2 N21 2.156(4) . ?
Fe2 N17 2.170(4) . ?
Fe2 N17 2.170(4) 2_665 ?
Fe2 N19 2.181(4) . ?
Fe2 N19 2.181(4) 2_665 ?
N17 C46 1.331(6) . ?
N17 N18 1.375(5) . ?
N18 C48 1.349(6) . ?
N18 C60 1.455(5) . ?
N19 C51 1.338(7) . ?
N19 N20 1.385(5) . ?
N20 C53 1.366(6) . ?
N20 C60 1.432(6) . ?
N21 C56 1.338(7) . ?
N21 N22 1.377(5) . ?
N22 C58 1.364(6) . ?
N22 C60 1.443(6) 2_665 ?
C45 C46 1.490(7) . ?
C46 C47 1.406(7) . ?
C47 C48 1.370(6) . ?
C48 C49 1.499(6) . ?
C50 C51 1.497(7) . ?
C51 C52 1.404(7) . ?
C52 C53 1.367(8) . ?
C53 C54 1.484(7) . ?
C55 C56 1.503(7) . ?
C56 C57 1.396(7) . ?
C57 C58 1.363(7) . ?
C58 C59 1.483(6) . ?
C60 N22 1.443(6) 2_665 ?
O7 C61 1.375(10) . ?
O8 C62 1.378(6) . ?
O9A O9B 1.5669 . ?
