#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:39:10 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041962.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_7041962
loop_
_publ_author_name
'Kagesawa, Koichi'
'Nishimura, Yuki'
'Yoshida, Hiroki'
'Breedlove, Brian K.'
'Yamashita, Masahiro'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Slow relaxation of the magnetization observed in an antiferromagnetically
 ordered phase for SCM-based two-dimensional layered compounds.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3170
_journal_page_last               3178
_journal_paper_doi               10.1039/c6dt04636c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C37 H38 B F4 Mn2 N4 O7'
_chemical_formula_weight         847.40
_chemical_name_systematic        Mn(salen)(C6)(BF4)
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.3620(8)
_cell_angle_beta                 108.3570(8)
_cell_angle_gamma                99.0050(9)
_cell_formula_units_Z            2
_cell_length_a                   10.1662(7)
_cell_length_b                   13.6138(9)
_cell_length_c                   14.2716(10)
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    93
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.56
_cell_volume                     1786.5(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean '\w scan'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0111
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9437
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.558
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS V2014/5 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.054
_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     498
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0273
_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)+(0.0287P)²+1.6466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6527
_reflns_number_total             7079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04636c2.cif
_cod_data_source_block           Mn-salen_C6_BF4
_cod_depositor_comments
'Adding full bibliography for 7041961--7041962.cif.'
_cod_database_code               7041962
_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.
;
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.870
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
Mn1 Mn 0.52532(2) 0.41116(2) 0.41100(2) 0.00962(6) Uani 1 1 d . U
Mn2 Mn 0.48819(2) 0.12290(2) 0.05557(2) 0.01020(6) Uani 1 1 d . U
O3 O 0.59763(11) 0.17622(8) -0.01472(8) 0.0120(2) Uani 1 1 d . U
F3 F 1.00585(12) 0.16283(9) 0.69211(10) 0.0324(3) Uani 1 1 d . U
O2 O 0.37011(11) 0.42291(8) 0.30444(8) 0.0132(2) Uani 1 1 d . U
O4 O 0.61909(11) 0.04601(9) 0.10999(8) 0.0137(2) Uani 1 1 d . U
O1 O 0.60111(11) 0.55609(8) 0.46337(8) 0.0118(2) Uani 1 1 d . U
O6 O 0.65285(11) 0.37975(9) 0.32388(8) 0.0138(2) Uani 1 1 d . U
O5 O 0.55354(12) 0.23845(8) 0.19472(8) 0.0141(2) Uani 1 1 d . U
F4 F 0.88086(15) -0.00437(10) 0.62977(11) 0.0449(3) Uani 1 1 d . U
N1 N 0.44124(14) 0.26361(10) 0.39004(10) 0.0119(3) Uani 1 1 d . U
N4 N 0.34431(13) 0.04561(10) 0.09810(10) 0.0117(3) Uani 1 1 d . U
N3 N 0.31886(13) 0.16488(10) -0.02540(10) 0.0117(3) Uani 1 1 d . U
F1 F 0.92720(14) 0.07636(13) 0.79251(10) 0.0521(4) Uani 1 1 d . U
F2 F 0.76959(14) 0.12123(12) 0.66383(14) 0.0554(4) Uani 1 1 d . U
N2 N 0.67742(14) 0.38810(10) 0.52607(10) 0.0121(3) Uani 1 1 d . U
C1 C 0.24477(16) 0.35735(12) 0.25412(11) 0.0126(3) Uani 1 1 d . U
C32 C 0.56310(17) 0.22443(11) -0.08799(11) 0.0118(3) Uani 1 1 d . U
C31 C 0.67080(17) 0.26416(12) -0.12186(12) 0.0143(3) Uani 1 1 d . U
H31 H 0.7642 0.2545 -0.0931 0.017 Uiso 1 1 calc R U
C29 C 0.50541(18) 0.33130(13) -0.24165(12) 0.0170(3) Uani 1 1 d . U
H29 H 0.4873 0.3691 -0.2918 0.020 Uiso 1 1 calc R U
C24 C 0.19604(16) 0.04066(13) 0.03645(12) 0.0148(3) Uani 1 1 d . U
H24A H 0.1336 0.0314 0.0766 0.018 Uiso 1 1 calc R U
H24B H 0.1612 -0.0179 -0.0255 0.018 Uiso 1 1 calc R U
C16 C 0.74292(16) 0.59615(12) 0.49759(11) 0.0121(3) Uani 1 1 d . U
C34 C 0.66768(17) 0.39071(12) 0.16390(12) 0.0134(3) Uani 1 1 d . U
H34A H 0.6996 0.3464 0.1157 0.016 Uiso 1 1 calc R U
H34B H 0.7473 0.4511 0.2056 0.016 Uiso 1 1 calc R U
C15 C 0.79214(17) 0.69117(12) 0.48200(12) 0.0153(3) Uani 1 1 d . U
H15 H 0.7259 0.7243 0.4449 0.018 Uiso 1 1 calc R U
C10 C 0.80186(17) 0.44869(13) 0.57180(12) 0.0142(3) Uani 1 1 d . U
H10 H 0.8709 0.4276 0.6211 0.017 Uiso 1 1 calc R U
C11 C 0.84316(17) 0.54742(12) 0.55262(11) 0.0136(3) Uani 1 1 d . U
C33 C 0.62348(15) 0.33115(12) 0.23201(11) 0.0112(3) Uani 1 1 d . U
C8 C 0.54453(17) 0.21182(12) 0.44634(12) 0.0157(3) Uani 1 1 d . U
H8A H 0.6031 0.1895 0.4061 0.019 Uiso 1 1 calc R U
H8B H 0.4938 0.1502 0.4587 0.019 Uiso 1 1 calc R U
C20 C 0.67155(19) -0.03409(13) 0.38399(13) 0.0188(3) Uani 1 1 d . U
H20 H 0.6849 -0.0536 0.4461 0.023 Uiso 1 1 calc R U
C30 C 0.64235(18) 0.31711(12) -0.19659(12) 0.0160(3) Uani 1 1 d . U
H30 H 0.7170 0.3443 -0.2177 0.019 Uiso 1 1 calc R U
C25 C 0.19507(16) 0.14202(13) 0.00678(12) 0.0148(3) Uani 1 1 d . U
H25A H 0.1054 0.1359 -0.0500 0.018 Uiso 1 1 calc R U
H25B H 0.2029 0.1979 0.0658 0.018 Uiso 1 1 calc R U
C18 C 0.51688(17) -0.00020(12) 0.23175(12) 0.0130(3) Uani 1 1 d . U
C26 C 0.30741(17) 0.20266(12) -0.10290(12) 0.0129(3) Uani 1 1 d . U
H26 H 0.2153 0.2082 -0.1419 0.015 Uiso 1 1 calc R U
C7 C 0.31213(17) 0.21516(12) 0.33407(12) 0.0140(3) Uani 1 1 d . U
H7 H 0.2820 0.1462 0.3360 0.017 Uiso 1 1 calc R U
C17 C 0.37419(17) 0.00197(12) 0.17184(12) 0.0131(3) Uani 1 1 d . U
H17 H 0.2975 -0.0309 0.1878 0.016 Uiso 1 1 calc R U
C27 C 0.42368(17) 0.23707(12) -0.13485(11) 0.0125(3) Uani 1 1 d . U
C28 C 0.39723(17) 0.28955(12) -0.21223(12) 0.0149(3) Uani 1 1 d . U
H28 H 0.3032 0.2963 -0.2447 0.018 Uiso 1 1 calc R U
C23 C 0.63408(17) 0.02441(11) 0.20026(12) 0.0129(3) Uani 1 1 d . U
C6 C 0.20977(17) 0.25774(12) 0.26862(12) 0.0136(3) Uani 1 1 d . U
C22 C 0.76892(17) 0.02066(12) 0.26337(13) 0.0162(3) Uani 1 1 d . U
H22 H 0.8489 0.0374 0.2438 0.019 Uiso 1 1 calc R U
C14 C 0.93680(18) 0.73753(13) 0.52027(13) 0.0190(3) Uani 1 1 d . U
H14 H 0.9687 0.8017 0.5083 0.023 Uiso 1 1 calc R U
C35 C 0.53764(17) 0.42597(12) 0.10497(12) 0.0142(3) Uani 1 1 d . U
H35A H 0.4583 0.3647 0.0659 0.017 Uiso 1 1 calc R U
H35B H 0.5071 0.4697 0.1545 0.017 Uiso 1 1 calc R U
C9 C 0.63929(18) 0.28839(13) 0.54786(12) 0.0168(3) Uani 1 1 d . U
H9A H 0.5876 0.2950 0.5963 0.020 Uiso 1 1 calc R U
H9B H 0.7263 0.2647 0.5788 0.020 Uiso 1 1 calc R U
C12 C 0.98915(17) 0.59712(13) 0.59223(12) 0.0176(3) Uani 1 1 d . U
H12 H 1.0565 0.5655 0.6306 0.021 Uiso 1 1 calc R U
C21 C 0.78739(18) -0.00724(13) 0.35422(13) 0.0185(3) Uani 1 1 d . U
H21 H 0.8801 -0.0081 0.3967 0.022 Uiso 1 1 calc R U
C13 C 1.03587(18) 0.69094(14) 0.57614(13) 0.0206(4) Uani 1 1 d . U
H13 H 1.1346 0.7235 0.6029 0.025 Uiso 1 1 calc R U
C4 C -0.03305(18) 0.23041(14) 0.15029(13) 0.0207(4) Uani 1 1 d . U
H4 H -0.1274 0.1890 0.1169 0.025 Uiso 1 1 calc R U
C36 C 0.56646(17) 0.48614(12) 0.03153(12) 0.0150(3) Uani 1 1 d . U
H36A H 0.6408 0.5501 0.0710 0.018 Uiso 1 1 calc R U
H36B H 0.6034 0.4444 -0.0150 0.018 Uiso 1 1 calc R U
C2 C 0.14011(18) 0.38896(13) 0.18336(12) 0.0171(3) Uani 1 1 d . U
H2 H 0.1632 0.4537 0.1697 0.021 Uiso 1 1 calc R U
C19 C 0.53745(18) -0.03207(12) 0.32242(12) 0.0162(3) Uani 1 1 d . U
H19 H 0.4578 -0.0524 0.3413 0.019 Uiso 1 1 calc R U
O7 O 0.0059(3) 0.37229(14) 0.77194(15) 0.0641(6) Uani 1 1 d . U
H7A H 0.0148 0.3144 0.7444 0.096 Uiso 1 1 calc R U
C3 C 0.00386(18) 0.32689(14) 0.13333(13) 0.0196(3) Uani 1 1 d . U
H3 H -0.0657 0.3503 0.0867 0.024 Uiso 1 1 calc R U
C5 C 0.06966(18) 0.19648(13) 0.21617(13) 0.0177(3) Uani 1 1 d . U
H5 H 0.0458 0.1302 0.2267 0.021 Uiso 1 1 calc R U
B1 B 0.8945(2) 0.09027(17) 0.69463(16) 0.0238(4) Uani 1 1 d . U
C37 C 0.0337(3) 0.3816(2) 0.8760(2) 0.0484(6) Uani 1 1 d . U
H37A H 0.1361 0.3900 0.9114 0.073 Uiso 1 1 calc R U
H37B H -0.0192 0.3194 0.8846 0.073 Uiso 1 1 calc R U
H37C H 0.0037 0.4418 0.9050 0.073 Uiso 1 1 calc R U
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
O2 Mn1 O1 94.20(5) . .
O2 Mn1 N1 92.21(5) . .
O1 Mn1 N1 165.72(5) . .
O2 Mn1 N2 174.51(5) . .
O1 Mn1 N2 89.92(5) . .
N1 Mn1 N2 82.98(5) . .
O2 Mn1 O6 96.56(5) . .
O1 Mn1 O6 98.36(5) . .
N1 Mn1 O6 93.55(5) . .
N2 Mn1 O6 86.41(5) . .
O2 Mn1 O1 91.61(4) . 2_666
O1 Mn1 O1 81.90(4) . 2_666
N1 Mn1 O1 85.19(4) . 2_666
N2 Mn1 O1 85.38(4) . 2_666
O6 Mn1 O1 171.78(4) . 2_666
O3 Mn2 O4 93.19(5) . .
O3 Mn2 N3 91.63(5) . .
O4 Mn2 N3 164.00(5) . .
O3 Mn2 N4 166.71(5) . .
O4 Mn2 N4 90.07(5) . .
N3 Mn2 N4 81.95(5) . .
O3 Mn2 O5 103.43(5) . .
O4 Mn2 O5 93.80(5) . .
N3 Mn2 O5 99.91(5) . .
N4 Mn2 O5 89.19(5) . .
C32 O3 Mn2 129.95(10) . .
C1 O2 Mn1 129.11(10) . .
C23 O4 Mn2 121.55(10) . .
C16 O1 Mn1 120.73(9) . .
C16 O1 Mn1 117.57(9) . 2_666
Mn1 O1 Mn1 98.10(4) . 2_666
C33 O6 Mn1 132.44(10) . .
C33 O5 Mn2 138.23(10) . .
C7 N1 C8 121.90(14) . .
C7 N1 Mn1 125.81(11) . .
C8 N1 Mn1 112.29(10) . .
C17 N4 C24 121.43(13) . .
C17 N4 Mn2 124.57(11) . .
C24 N4 Mn2 113.99(10) . .
C26 N3 C25 120.27(13) . .
C26 N3 Mn2 126.45(11) . .
C25 N3 Mn2 113.16(10) . .
C10 N2 C9 122.25(14) . .
C10 N2 Mn1 124.21(11) . .
C9 N2 Mn1 113.26(10) . .
O2 C1 C2 117.95(14) . .
O2 C1 C6 123.69(14) . .
C2 C1 C6 118.35(14) . .
O3 C32 C31 117.97(14) . .
O3 C32 C27 123.81(14) . .
C31 C32 C27 118.22(14) . .
C30 C31 C32 120.79(15) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C28 C29 C30 118.97(15) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
N4 C24 C25 106.88(12) . .
N4 C24 H24A 110.3 . .
C25 C24 H24A 110.3 . .
N4 C24 H24B 110.3 . .
C25 C24 H24B 110.3 . .
H24A C24 H24B 108.6 . .
O1 C16 C15 118.75(14) . .
O1 C16 C11 122.24(14) . .
C15 C16 C11 118.95(14) . .
C33 C34 C35 107.31(12) . .
C33 C34 H34A 110.3 . .
C35 C34 H34A 110.3 . .
C33 C34 H34B 110.3 . .
C35 C34 H34B 110.3 . .
H34A C34 H34B 108.5 . .
C14 C15 C16 120.64(15) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
N2 C10 C11 123.83(14) . .
N2 C10 H10 118.1 . .
C11 C10 H10 118.1 . .
C12 C11 C16 119.20(15) . .
C12 C11 C10 118.09(14) . .
C16 C11 C10 122.71(14) . .
O6 C33 O5 123.16(14) . .
O6 C33 C34 117.00(14) . .
O5 C33 C34 119.73(13) . .
N1 C8 C9 107.86(13) . .
N1 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
N1 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C19 C20 C21 119.31(15) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C31 C30 C29 121.07(15) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
N3 C25 C24 106.98(12) . .
N3 C25 H25A 110.3 . .
C24 C25 H25A 110.3 . .
N3 C25 H25B 110.3 . .
C24 C25 H25B 110.3 . .
H25A C25 H25B 108.6 . .
C19 C18 C23 119.67(15) . .
C19 C18 C17 118.04(14) . .
C23 C18 C17 122.24(14) . .
N3 C26 C27 124.96(14) . .
N3 C26 H26 117.5 . .
C27 C26 H26 117.5 . .
N1 C7 C6 124.93(15) . .
N1 C7 H7 117.5 . .
C6 C7 H7 117.5 . .
N4 C17 C18 124.04(14) . .
N4 C17 H17 118.0 . .
C18 C17 H17 118.0 . .
C28 C27 C32 119.71(14) . .
C28 C27 C26 117.79(14) . .
C32 C27 C26 122.42(14) . .
C29 C28 C27 121.16(15) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
O4 C23 C22 119.09(14) . .
O4 C23 C18 122.45(14) . .
C22 C23 C18 118.37(14) . .
C5 C6 C1 119.16(15) . .
C5 C6 C7 118.08(15) . .
C1 C6 C7 122.75(14) . .
C21 C22 C23 120.87(15) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C15 C14 C13 120.73(16) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C36 C35 C34 113.04(13) . .
C36 C35 H35A 109.0 . .
C34 C35 H35A 109.0 . .
C36 C35 H35B 109.0 . .
C34 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
N2 C9 C8 107.20(12) . .
N2 C9 H9A 110.3 . .
C8 C9 H9A 110.3 . .
N2 C9 H9B 110.3 . .
C8 C9 H9B 110.3 . .
H9A C9 H9B 108.5 . .
C13 C12 C11 121.06(16) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C22 C21 C20 120.81(16) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C12 C13 C14 119.40(15) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C5 C4 C3 118.83(15) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C36 C36 C35 112.20(17) 2_665 .
C36 C36 H36A 109.2 2_665 .
C35 C36 H36A 109.2 . .
C36 C36 H36B 109.2 2_665 .
C35 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C3 C2 C1 120.81(16) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C20 C19 C18 120.87(15) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C37 O7 H7A 109.5 . .
C2 C3 C4 121.11(16) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C4 C5 C6 121.62(16) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
F2 B1 F1 111.73(18) . .
F2 B1 F4 109.40(17) . .
F1 B1 F4 106.69(17) . .
F2 B1 F3 109.99(16) . .
F1 B1 F3 109.46(16) . .
F4 B1 F3 109.49(16) . .
O7 C37 H37A 109.5 . .
O7 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O7 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.8685(11) .
Mn1 O1 1.9042(11) .
Mn1 N1 1.9798(13) .
Mn1 N2 1.9855(13) .
Mn1 O6 2.0950(11) .
Mn1 O1 2.5261(11) 2_666
Mn2 O3 1.8730(11) .
Mn2 O4 1.8909(11) .
Mn2 N3 1.9851(13) .
Mn2 N4 1.9859(13) .
Mn2 O5 2.1144(11) .
O3 C32 1.3262(19) .
F3 B1 1.396(2) .
O2 C1 1.3233(19) .
O4 C23 1.3449(19) .
O1 C16 1.3490(18) .
O1 Mn1 2.5262(11) 2_666
O6 C33 1.2633(19) .
O5 C33 1.2639(19) .
F4 B1 1.389(3) .
N1 C7 1.287(2) .
N1 C8 1.473(2) .
N4 C17 1.286(2) .
N4 C24 1.4698(19) .
N3 C26 1.290(2) .
N3 C25 1.4796(19) .
F1 B1 1.389(2) .
F2 B1 1.368(2) .
N2 C10 1.284(2) .
N2 C9 1.472(2) .
C1 C2 1.405(2) .
C1 C6 1.419(2) .
C32 C31 1.406(2) .
C32 C27 1.418(2) .
C31 C30 1.384(2) .
C31 H31 0.9500 .
C29 C28 1.378(2) .
C29 C30 1.399(2) .
C29 H29 0.9500 .
C24 C25 1.522(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C16 C15 1.398(2) .
C16 C11 1.417(2) .
C34 C33 1.509(2) .
C34 C35 1.531(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C15 C14 1.388(2) .
C15 H15 0.9500 .
C10 C11 1.449(2) .
C10 H10 0.9500 .
C11 C12 1.409(2) .
C8 C9 1.525(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C20 C19 1.378(2) .
C20 C21 1.394(2) .
C20 H20 0.9500 .
C30 H30 0.9500 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C18 C19 1.409(2) .
C18 C23 1.416(2) .
C18 C17 1.442(2) .
C26 C27 1.441(2) .
C26 H26 0.9500 .
C7 C6 1.443(2) .
C7 H7 0.9500 .
C17 H17 0.9500 .
C27 C28 1.409(2) .
C28 H28 0.9500 .
C23 C22 1.398(2) .
C6 C5 1.413(2) .
C22 C21 1.387(2) .
C22 H22 0.9500 .
C14 C13 1.395(3) .
C14 H14 0.9500 .
C35 C36 1.521(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C12 C13 1.380(3) .
C12 H12 0.9500 .
C21 H21 0.9500 .
C13 H13 0.9500 .
C4 C5 1.375(3) .
C4 C3 1.397(3) .
C4 H4 0.9500 .
C36 C36 1.518(3) 2_665
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C2 C3 1.384(2) .
C2 H2 0.9500 .
C19 H19 0.9500 .
O7 C37 1.397(3) .
O7 H7A 0.8400 .
C3 H3 0.9500 .
C5 H5 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
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_4
O4 Mn2 O3 C32 166.10(12) . .
N3 Mn2 O3 C32 1.36(13) . .
N4 Mn2 O3 C32 62.1(3) . .
O5 Mn2 O3 C32 -99.22(12) . .
O1 Mn1 O2 C1 -155.69(13) . .
N1 Mn1 O2 C1 11.54(13) . .
O6 Mn1 O2 C1 105.38(13) . .
O1 Mn1 O2 C1 -73.70(13) 2_666 .
O3 Mn2 O4 C23 151.00(11) . .
N3 Mn2 O4 C23 -101.7(2) . .
N4 Mn2 O4 C23 -41.89(11) . .
O5 Mn2 O4 C23 47.30(11) . .
Mn1 O2 C1 C2 173.80(11) . .
Mn1 O2 C1 C6 -5.4(2) . .
Mn2 O3 C32 C31 174.87(10) . .
Mn2 O3 C32 C27 -5.9(2) . .
O3 C32 C31 C30 -178.67(14) . .
C27 C32 C31 C30 2.1(2) . .
C17 N4 C24 C25 146.36(14) . .
Mn2 N4 C24 C25 -34.28(15) . .
Mn1 O1 C16 C15 144.80(12) . .
Mn1 O1 C16 C15 -95.52(14) 2_666 .
Mn1 O1 C16 C11 -38.04(18) . .
Mn1 O1 C16 C11 81.65(15) 2_666 .
O1 C16 C15 C14 176.88(14) . .
C11 C16 C15 C14 -0.4(2) . .
C9 N2 C10 C11 -179.82(14) . .
Mn1 N2 C10 C11 6.6(2) . .
O1 C16 C11 C12 -175.63(14) . .
C15 C16 C11 C12 1.5(2) . .
O1 C16 C11 C10 3.2(2) . .
C15 C16 C11 C10 -179.59(14) . .
N2 C10 C11 C12 -167.71(15) . .
N2 C10 C11 C16 13.4(2) . .
Mn1 O6 C33 O5 -56.4(2) . .
Mn1 O6 C33 C34 119.76(14) . .
Mn2 O5 C33 O6 -175.44(10) . .
Mn2 O5 C33 C34 8.5(2) . .
C35 C34 C33 O6 -96.76(15) . .
C35 C34 C33 O5 79.55(17) . .
C7 N1 C8 C9 -144.05(15) . .
Mn1 N1 C8 C9 36.25(15) . .
C32 C31 C30 C29 -1.0(2) . .
C28 C29 C30 C31 -1.5(2) . .
C26 N3 C25 C24 139.96(14) . .
Mn2 N3 C25 C24 -36.22(15) . .
N4 C24 C25 N3 43.94(16) . .
C25 N3 C26 C27 173.66(14) . .
Mn2 N3 C26 C27 -10.7(2) . .
C8 N1 C7 C6 -173.21(14) . .
Mn1 N1 C7 C6 6.4(2) . .
C24 N4 C17 C18 176.85(14) . .
Mn2 N4 C17 C18 -2.4(2) . .
C19 C18 C17 N4 167.59(15) . .
C23 C18 C17 N4 -15.0(2) . .
O3 C32 C27 C28 180.00(14) . .
C31 C32 C27 C28 -0.8(2) . .
O3 C32 C27 C26 3.2(2) . .
C31 C32 C27 C26 -177.55(14) . .
N3 C26 C27 C28 -171.33(15) . .
N3 C26 C27 C32 5.5(2) . .
C30 C29 C28 C27 2.8(2) . .
C32 C27 C28 C29 -1.6(2) . .
C26 C27 C28 C29 175.26(15) . .
Mn2 O4 C23 C22 -145.39(12) . .
Mn2 O4 C23 C18 38.06(19) . .
C19 C18 C23 O4 173.69(14) . .
C17 C18 C23 O4 -3.7(2) . .
C19 C18 C23 C22 -2.9(2) . .
C17 C18 C23 C22 179.76(14) . .
O2 C1 C6 C5 175.65(14) . .
C2 C1 C6 C5 -3.5(2) . .
O2 C1 C6 C7 -5.2(2) . .
C2 C1 C6 C7 175.68(14) . .
N1 C7 C6 C5 -176.60(15) . .
N1 C7 C6 C1 4.2(2) . .
O4 C23 C22 C21 -176.19(15) . .
C18 C23 C22 C21 0.5(2) . .
C16 C15 C14 C13 -0.8(2) . .
C33 C34 C35 C36 -179.15(13) . .
C10 N2 C9 C8 -141.62(15) . .
Mn1 N2 C9 C8 32.58(15) . .
N1 C8 C9 N2 -43.48(16) . .
C16 C11 C12 C13 -1.6(2) . .
C10 C11 C12 C13 179.52(15) . .
C23 C22 C21 C20 1.2(3) . .
C19 C20 C21 C22 -0.4(3) . .
C11 C12 C13 C14 0.4(2) . .
C15 C14 C13 C12 0.8(3) . .
C34 C35 C36 C36 175.97(16) . 2_665
O2 C1 C2 C3 -175.61(15) . .
C6 C1 C2 C3 3.6(2) . .
C21 C20 C19 C18 -2.0(2) . .
C23 C18 C19 C20 3.7(2) . .
C17 C18 C19 C20 -178.84(15) . .
C1 C2 C3 C4 -1.1(3) . .
C5 C4 C3 C2 -1.5(3) . .
C3 C4 C5 C6 1.6(2) . .
C1 C6 C5 C4 1.0(2) . .
C7 C6 C5 C4 -178.25(15) . .
