#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:25:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179969 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/63/7026353.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_7026353
loop_
_publ_author_name
'Ji, Changchun'
'Huang, Liangfang'
'Li, Jing'
'Zheng, Hegen'
'Li, Yizhi'
'Guo, Zijian'
_publ_section_title
;
 Solvothermal syntheses, structures, and physical properties of four new
 coordination compounds constructed from a bent dicarboxylate ligand.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8240
_journal_page_last               8247
_journal_paper_doi               10.1039/c0dt00352b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C44 H21 F12 Mn2 N2 O8, 3(H) '
_chemical_formula_sum            'C44 H24 F12 Mn2 N2 O8'
_chemical_formula_weight         1046.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.182(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6946(15)
_cell_length_b                   13.0148(14)
_cell_length_c                   24.899(3)
_cell_measurement_reflns_used    4778
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.34
_cell_volume                     4165.3(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21956
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0494
_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)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                5692
_reflns_number_total             8145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00352b.txt
_cod_data_source_block           81022b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7026353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.3449(2) 0.0020(2) 0.87522(14) 0.0371(7) Uani 1 1 d . . .
C2 C 0.3022(2) -0.0432(2) 0.81584(12) 0.0334(7) Uani 1 1 d . . .
C3 C 0.3302(3) -0.1391(3) 0.80278(14) 0.0477(9) Uani 1 1 d . . .
H3 H 0.3777 -0.1780 0.8313 0.057 Uiso 1 1 calc R . .
C4 C 0.2886(3) -0.1784(3) 0.74783(14) 0.0452(9) Uani 1 1 d . . .
H4 H 0.3093 -0.2430 0.7398 0.054 Uiso 1 1 calc R . .
C5 C 0.2168(2) -0.1228(2) 0.70483(14) 0.0383(7) Uani 1 1 d . . .
C6 C 0.1913(2) -0.0268(2) 0.71868(13) 0.0403(8) Uani 1 1 d . . .
H6 H 0.1439 0.0127 0.6905 0.048 Uiso 1 1 calc R . .
C7 C 0.2336(2) 0.0122(2) 0.77266(13) 0.0381(7) Uani 1 1 d . . .
H7 H 0.2152 0.0780 0.7802 0.046 Uiso 1 1 calc R . .
C8 C 0.1626(3) -0.1593(2) 0.64250(15) 0.0413(8) Uani 1 1 d . . .
C9 C 0.1689(3) -0.2763(3) 0.63566(15) 0.0435(8) Uani 1 1 d . . .
C10 C 0.2198(3) -0.1078(3) 0.60564(14) 0.0400(7) Uani 1 1 d . . .
C11 C 0.0465(2) -0.1311(2) 0.62274(14) 0.0355(7) Uani 1 1 d . . .
C12 C -0.0076(2) -0.1623(2) 0.65765(14) 0.0363(7) Uani 1 1 d . . .
H12 H 0.0282 -0.1951 0.6920 0.044 Uiso 1 1 calc R . .
C13 C -0.1122(2) -0.1463(2) 0.64314(14) 0.0356(7) Uani 1 1 d . . .
H13 H -0.1466 -0.1701 0.6670 0.043 Uiso 1 1 calc R . .
C14 C -0.1676(2) -0.0946(2) 0.59296(13) 0.0333(7) Uani 1 1 d . . .
C15 C -0.2828(2) -0.0849(2) 0.57713(13) 0.0301(6) Uani 1 1 d . . .
C16 C -0.1136(2) -0.0595(2) 0.55925(14) 0.0384(7) Uani 1 1 d . . .
H16 H -0.1483 -0.0220 0.5264 0.046 Uiso 1 1 calc R . .
C17 C -0.0080(2) -0.0792(2) 0.57356(15) 0.0394(7) Uani 1 1 d . . .
H17 H 0.0263 -0.0567 0.5494 0.047 Uiso 1 1 calc R . .
C18 C 0.5846(2) 0.2396(2) 0.99508(13) 0.0321(7) Uani 1 1 d . . .
C19 C 0.6966(2) 0.2265(2) 1.03020(14) 0.0332(7) Uani 1 1 d . . .
C20 C 0.7531(2) 0.1473(2) 1.01845(14) 0.0351(7) Uani 1 1 d . . .
H20 H 0.7209 0.1032 0.9881 0.042 Uiso 1 1 calc R . .
C21 C 0.8558(2) 0.1323(2) 1.05062(14) 0.0348(7) Uani 1 1 d . . .
H21 H 0.8927 0.0794 1.0412 0.042 Uiso 1 1 calc R . .
C22 C 0.9050(2) 0.1949(2) 1.09690(12) 0.0261(6) Uani 1 1 d . . .
C23 C 0.8486(2) 0.2748(2) 1.10825(14) 0.0380(7) Uani 1 1 d . . .
H23 H 0.8802 0.3183 1.1390 0.046 Uiso 1 1 calc R . .
C24 C 0.7461(2) 0.2912(2) 1.07465(14) 0.0362(7) Uani 1 1 d . . .
H24 H 0.7102 0.3468 1.0823 0.043 Uiso 1 1 calc R . .
C25 C 1.0177(2) 0.1687(2) 1.13529(13) 0.0317(6) Uani 1 1 d . . .
C26 C 1.0689(3) 0.2573(2) 1.17571(16) 0.0453(8) Uani 1 1 d . . .
C27 C 1.0103(3) 0.0748(2) 1.17082(15) 0.0423(8) Uani 1 1 d . . .
C28 C 1.0896(2) 0.1489(2) 1.09976(13) 0.0317(6) Uani 1 1 d . . .
C29 C 1.0792(3) 0.2106(3) 1.05267(15) 0.0425(8) Uani 1 1 d . . .
H29 H 1.0243 0.2569 1.0401 0.051 Uiso 1 1 calc R . .
C30 C 1.1487(3) 0.2038(2) 1.02448(15) 0.0417(8) Uani 1 1 d . . .
H30 H 1.1398 0.2458 0.9929 0.050 Uiso 1 1 calc R . .
C31 C 1.2313(2) 0.1369(2) 1.04142(13) 0.0318(6) Uani 1 1 d . . .
C32 C 1.2399(2) 0.0726(2) 1.08720(13) 0.0332(7) Uani 1 1 d . . .
H32 H 1.2931 0.0242 1.0985 0.040 Uiso 1 1 calc R . .
C33 C 1.1707(2) 0.0795(2) 1.11626(13) 0.0344(7) Uani 1 1 d . . .
H33 H 1.1788 0.0367 1.1474 0.041 Uiso 1 1 calc R . .
C34 C 1.3113(2) 0.1356(2) 1.01229(14) 0.0368(7) Uani 1 1 d . . .
C35 C 0.3979(3) 0.2721(3) 0.79707(14) 0.0450(8) Uani 1 1 d . . .
H35 H 0.3564 0.3277 0.7988 0.054 Uiso 1 1 calc R . .
C36 C 0.4050(3) 0.2474(3) 0.74453(16) 0.0495(9) Uani 1 1 d . A .
H36 H 0.3703 0.2866 0.7123 0.059 Uiso 1 1 calc R . .
C37 C 0.4646(3) 0.1635(2) 0.74047(15) 0.0398(7) Uani 1 1 d . . .
C38 C 0.5158(3) 0.1117(2) 0.79079(15) 0.0426(8) Uani 1 1 d . A .
H38 H 0.5573 0.0553 0.7905 0.051 Uiso 1 1 calc R . .
C39 C 0.5057(3) 0.1432(3) 0.84122(15) 0.0433(8) Uani 1 1 d . . .
H39 H 0.5423 0.1077 0.8745 0.052 Uiso 1 1 calc R A .
C40 C 0.469(4) 0.128(5) 0.685(2) 0.038 Uani 0.45 1 d P A 1
C41 C 0.4468(7) 0.1874(7) 0.6372(4) 0.053 Uani 0.45 1 d P A 1
H41A H 0.4264 0.2552 0.6386 0.063 Uiso 0.446(11) 1 calc PR A 1
C42 C 0.4533(6) 0.1502(6) 0.5877(3) 0.045 Uani 0.45 1 d P A 1
H42A H 0.4370 0.1949 0.5567 0.055 Uiso 0.446(11) 1 calc PR A 1
C43 C 0.5014(7) -0.0049(7) 0.6257(3) 0.039(2) Uani 0.446(11) 1 d P A 1
C44 C 0.4939(7) 0.0241(6) 0.6775(4) 0.052 Uani 0.45 1 d P A 1
H44A H 0.5047 -0.0232 0.7070 0.062 Uiso 0.446(11) 1 calc PR A 1
C40' C 0.472(3) 0.129(4) 0.6861(18) 0.042 Uani 0.55 1 d P A 2
C41' C 0.3988(6) 0.1538(5) 0.6347(3) 0.053 Uani 0.55 1 d P A 2
H41B H 0.3432 0.1960 0.6333 0.063 Uiso 0.554(11) 1 calc PR A 2
C42' C 0.4072(4) 0.1162(4) 0.58442(18) 0.045 Uani 0.55 1 d P A 2
H42B H 0.3551 0.1313 0.5498 0.055 Uiso 0.554(11) 1 calc PR A 2
N2' N 0.4900(4) 0.0573(4) 0.58426(18) 0.047(5) Uani 0.554(11) 1 d PR . 2
C43' C 0.5634(4) 0.0433(4) 0.63326(18) 0.040(2) Uani 0.554(11) 1 d PR A 2
H43B H 0.6229 0.0086 0.6336 0.048 Uiso 0.554(11) 1 d PR A 2
C44' C 0.5574(5) 0.0763(5) 0.6846(3) 0.049 Uani 0.55 1 d P A 2
H44B H 0.6118 0.0626 0.7184 0.059 Uiso 0.554(11) 1 calc PR A 2
F1 F 0.26437(14) -0.30915(14) 0.64052(8) 0.0472(5) Uani 1 1 d . . .
F2 F 0.10498(15) -0.30785(14) 0.58512(9) 0.0530(5) Uani 1 1 d . . .
F3 F 0.14288(14) -0.32684(13) 0.67489(8) 0.0434(4) Uani 1 1 d . . .
F4 F 0.32189(13) -0.12467(14) 0.62703(8) 0.0411(4) Uani 1 1 d . . .
F5 F 0.20571(15) -0.00731(14) 0.60253(9) 0.0495(5) Uani 1 1 d . . .
F6 F 0.18679(15) -0.14347(13) 0.55199(8) 0.0430(4) Uani 1 1 d . . .
F7 F 1.06053(16) 0.34411(14) 1.14635(8) 0.0502(5) Uani 1 1 d . . .
F8 F 1.16910(15) 0.24208(14) 1.20307(9) 0.0540(6) Uani 1 1 d . . .
F9 F 1.02768(15) 0.27475(14) 1.21616(8) 0.0476(5) Uani 1 1 d . . .
F10 F 0.98692(15) -0.00936(13) 1.14013(8) 0.0436(4) Uani 1 1 d . . .
F11 F 0.93735(14) 0.08968(13) 1.19453(8) 0.0424(4) Uani 1 1 d . . .
F12 F 1.09903(14) 0.05722(14) 1.21489(9) 0.0464(5) Uani 1 1 d . . .
H43A H 0.518(7) -0.052(7) 0.619(4) 0.056 Uiso 0.446(11) 1 d P A 1
Mn1 Mn 0.5000 0.0000 1.0000 0.03267(15) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.5000 1.0000 0.03683(17) Uani 1 2 d S . .
Mn3 Mn 0.38675(4) 0.22001(3) 0.920979(19) 0.03124(12) Uani 1 1 d . . .
N1 N 0.4468(2) 0.22141(19) 0.84523(11) 0.0368(6) Uani 1 1 d . A .
N2 N 0.4808(8) 0.0561(6) 0.5800(4) 0.030(5) Uani 0.446(11) 1 d P . 1
O1 O 0.41366(17) -0.04545(17) 0.91310(9) 0.0427(5) Uani 1 1 d . . .
O2 O 0.31025(18) 0.08915(16) 0.88114(9) 0.0423(5) Uani 1 1 d . A .
O3 O -0.32393(15) -0.13743(14) 0.60648(8) 0.0308(4) Uani 1 1 d . . .
O4 O -0.33232(16) -0.02733(15) 0.53698(9) 0.0329(4) Uani 1 1 d . . .
O5 O 0.53482(16) 0.15883(15) 0.97199(9) 0.0360(5) Uani 1 1 d . A .
O6 O 0.54112(16) 0.32483(15) 0.98870(9) 0.0350(5) Uani 1 1 d . . .
O7 O 1.31137(17) 0.21193(15) 0.98128(9) 0.0372(5) Uani 1 1 d . . .
O8 O 1.37122(16) 0.06016(15) 1.02130(9) 0.0357(5) Uani 1 1 d . . .
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'
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'
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'
H H 0.0000 0.0000 '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
O1 C1 O2 125.2(3) . .
O1 C1 C2 119.1(3) . .
O2 C1 C2 115.6(3) . .
C7 C2 C3 117.7(3) . .
C7 C2 C1 119.7(3) . .
C3 C2 C1 122.6(3) . .
C2 C3 C4 121.0(3) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C6 C5 C4 117.2(3) . .
C6 C5 C8 117.2(3) . .
C4 C5 C8 125.7(3) . .
C7 C6 C5 121.8(3) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C2 C7 C6 121.5(3) . .
C2 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C11 C8 C9 106.9(3) . .
C11 C8 C5 109.5(3) . .
C9 C8 C5 112.9(3) . .
C11 C8 C10 112.7(3) . .
C9 C8 C10 107.7(3) . .
C5 C8 C10 107.2(3) . .
F3 C9 F2 106.8(3) . .
F3 C9 F1 106.1(3) . .
F2 C9 F1 106.9(3) . .
F3 C9 C8 111.8(3) . .
F2 C9 C8 111.6(3) . .
F1 C9 C8 113.3(3) . .
F5 C10 F4 107.4(3) . .
F5 C10 F6 107.1(3) . .
F4 C10 F6 106.8(2) . .
F5 C10 C8 111.7(3) . .
F4 C10 C8 111.5(3) . .
F6 C10 C8 112.1(3) . .
C17 C11 C12 117.4(3) . .
C17 C11 C8 126.0(3) . .
C12 C11 C8 116.6(3) . .
C13 C12 C11 121.9(3) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 120.5(3) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C16 C14 C13 117.9(3) . .
C16 C14 C15 123.5(3) . .
C13 C14 C15 118.5(3) . .
O4 C15 O3 124.1(3) . .
O4 C15 C14 119.7(3) . .
O3 C15 C14 116.2(3) . .
C14 C16 C17 120.9(3) . .
C14 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C11 C17 C16 121.2(3) . .
C11 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
O6 C18 O5 121.3(3) . .
O6 C18 C19 121.8(3) . .
O5 C18 C19 116.8(3) . .
C24 C19 C20 118.3(3) . .
C24 C19 C18 121.7(3) . .
C20 C19 C18 120.0(3) . .
C21 C20 C19 121.3(3) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 120.6(3) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C23 C22 C21 117.9(3) . .
C23 C22 C25 123.3(3) . .
C21 C22 C25 118.7(2) . .
C24 C23 C22 121.0(3) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C19 C24 C23 120.7(3) . .
C19 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C27 C25 C26 109.1(3) . .
C27 C25 C22 106.4(2) . .
C26 C25 C22 111.8(2) . .
C27 C25 C28 112.2(2) . .
C26 C25 C28 105.2(2) . .
C22 C25 C28 112.2(2) . .
F8 C26 F7 106.8(3) . .
F8 C26 F9 105.8(3) . .
F7 C26 F9 107.0(2) . .
F8 C26 C25 112.6(3) . .
F7 C26 C25 110.2(3) . .
F9 C26 C25 114.0(3) . .
F10 C27 F11 108.0(3) . .
F10 C27 F12 107.6(2) . .
F11 C27 F12 105.4(3) . .
F10 C27 C25 112.4(3) . .
F11 C27 C25 110.4(2) . .
F12 C27 C25 112.6(3) . .
C33 C28 C29 117.9(3) . .
C33 C28 C25 122.8(3) . .
C29 C28 C25 119.0(3) . .
C30 C29 C28 120.7(3) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C31 121.9(3) . .
C29 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
C30 C31 C32 117.6(3) . .
C30 C31 C34 121.1(3) . .
C32 C31 C34 121.3(3) . .
C33 C32 C31 120.9(3) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C28 C33 C32 120.9(3) . .
C28 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
O8 C34 O7 126.2(3) . .
O8 C34 C31 117.6(3) . .
O7 C34 C31 116.2(3) . .
N1 C35 C36 124.1(3) . .
N1 C35 H35 118.0 . .
C36 C35 H35 118.0 . .
C35 C36 C37 119.1(3) . .
C35 C36 H36 120.4 . .
C37 C36 H36 120.4 . .
C38 C37 C36 116.4(3) . .
C38 C37 C40' 121(2) . .
C36 C37 C40' 123(2) . .
C38 C37 C40 122(3) . .
C36 C37 C40 122(2) . .
C40' C37 C40 1(4) . .
C39 C38 C37 120.2(3) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
N1 C39 C38 123.7(3) . .
N1 C39 H39 118.1 . .
C38 C39 H39 118.1 . .
C41 C40 C44 116(4) . .
C41 C40 C37 125(5) . .
C44 C40 C37 120(4) . .
C40 C41 C42 121(3) . .
C40 C41 H41A 119.3 . .
C42 C41 H41A 119.3 . .
N2 C42 C41 125.3(8) . .
N2 C42 H42A 117.4 . .
C41 C42 H42A 117.4 . .
N2 C43 C44 124.9(7) . .
N2 C43 H43A 107(8) . .
C44 C43 H43A 128(8) . .
C43 C44 C40 118(2) . .
C43 C44 H44A 120.9 . .
C40 C44 H44A 120.9 . .
C41' C40' C44' 117(3) . .
C41' C40' C37 122(4) . .
C44' C40' C37 121(3) . .
C40' C41' C42' 120(2) . .
C40' C41' H41B 119.9 . .
C42' C41' H41B 119.9 . .
N2' C42' C41' 121.8(4) . .
N2' C42' H42B 119.1 . .
C41' C42' H42B 119.1 . .
C43' N2' C42' 116.7 . .
C43' N2' Mn2 123.19(12) . 2_646
C42' N2' Mn2 119.96(12) . 2_646
N2' C43' C44' 123.6(3) . .
N2' C43' H43B 117.9 . .
C44' C43' H43B 118.5 . .
N2' C43' H43A 75(4) . .
C44' C43' H43A 111(4) . .
H43B C43' H43A 83.0 . .
C40' C44' C43' 120.5(17) . .
C40' C44' H44B 119.8 . .
C43' C44' H44B 119.8 . .
O8 Mn1 O8 180.00(10) 1_455 3_757
O8 Mn1 O1 97.72(8) 1_455 .
O8 Mn1 O1 82.28(8) 3_757 .
O8 Mn1 O1 82.28(8) 1_455 3_657
O8 Mn1 O1 97.72(8) 3_757 3_657
O1 Mn1 O1 180.000(1) . 3_657
O8 Mn1 O5 88.79(8) 1_455 3_657
O8 Mn1 O5 91.21(8) 3_757 3_657
O1 Mn1 O5 87.60(8) . 3_657
O1 Mn1 O5 92.40(8) 3_657 3_657
O8 Mn1 O5 91.21(8) 1_455 .
O8 Mn1 O5 88.79(8) 3_757 .
O1 Mn1 O5 92.40(8) . .
O1 Mn1 O5 87.60(8) 3_657 .
O5 Mn1 O5 180.0 3_657 .
O4 Mn2 O4 180.0 2_556 4_666
O4 Mn2 N2 83.8(3) 2_556 4_566
O4 Mn2 N2 96.2(3) 4_666 4_566
O4 Mn2 N2 96.2(3) 2_556 2_656
O4 Mn2 N2 83.8(3) 4_666 2_656
N2 Mn2 N2 180.000(3) 4_566 2_656
O4 Mn2 N2' 86.92(15) 2_556 4_566
O4 Mn2 N2' 93.08(14) 4_666 4_566
N2 Mn2 N2' 3.1(4) 4_566 4_566
N2 Mn2 N2' 176.9(4) 2_656 4_566
O4 Mn2 N2' 93.08(14) 2_556 2_656
O4 Mn2 N2' 86.92(14) 4_666 2_656
N2 Mn2 N2' 176.9(4) 4_566 2_656
N2 Mn2 N2' 3.1(4) 2_656 2_656
N2' Mn2 N2' 180.0 4_566 2_656
O4 Mn2 O6 92.93(7) 2_556 .
O4 Mn2 O6 87.07(7) 4_666 .
N2 Mn2 O6 84.1(2) 4_566 .
N2 Mn2 O6 95.9(2) 2_656 .
N2' Mn2 O6 83.54(14) 4_566 .
N2' Mn2 O6 96.46(14) 2_656 .
O4 Mn2 O6 87.07(7) 2_556 3_667
O4 Mn2 O6 92.93(7) 4_666 3_667
N2 Mn2 O6 95.9(2) 4_566 3_667
N2 Mn2 O6 84.1(2) 2_656 3_667
N2' Mn2 O6 96.46(14) 4_566 3_667
N2' Mn2 O6 83.54(14) 2_656 3_667
O6 Mn2 O6 180.00(10) . 3_667
O3 Mn3 O2 119.92(9) 2_556 .
O3 Mn3 O7 91.74(8) 2_556 1_455
O2 Mn3 O7 90.52(9) . 1_455
O3 Mn3 O5 137.19(8) 2_556 .
O2 Mn3 O5 101.42(8) . .
O7 Mn3 O5 98.98(8) 1_455 .
O3 Mn3 N1 86.98(8) 2_556 .
O2 Mn3 N1 83.02(9) . .
O7 Mn3 N1 171.68(9) 1_455 .
O5 Mn3 N1 87.49(9) . .
C39 N1 C35 116.3(3) . .
C39 N1 Mn3 117.1(2) . .
C35 N1 Mn3 122.1(2) . .
C42 N2 C43 114.7(7) . .
C42 N2 Mn2 124.4(6) . 2_646
C43 N2 Mn2 120.9(5) . 2_646
C1 O1 Mn1 129.3(2) . .
C1 O2 Mn3 130.6(2) . .
C15 O3 Mn3 120.85(17) . 2_546
C15 O4 Mn2 129.57(19) . 2_546
C18 O5 Mn3 102.13(18) . .
C18 O5 Mn1 138.0(2) . .
Mn3 O5 Mn1 105.25(8) . .
C18 O6 Mn2 163.5(2) . .
C34 O7 Mn3 125.7(2) . 1_655
C34 O8 Mn1 141.6(2) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.243(4) .
C1 O2 1.258(3) .
C1 C2 1.509(4) .
C2 C7 1.364(4) .
C2 C3 1.377(4) .
C3 C4 1.386(4) .
C3 H3 0.9300 .
C4 C5 1.383(4) .
C4 H4 0.9300 .
C5 C6 1.372(4) .
C5 C8 1.546(5) .
C6 C7 1.365(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C11 1.537(4) .
C8 C9 1.538(4) .
C8 C10 1.550(5) .
C9 F3 1.324(4) .
C9 F2 1.326(4) .
C9 F1 1.341(4) .
C10 F5 1.320(4) .
C10 F4 1.331(4) .
C10 F6 1.337(4) .
C11 C17 1.373(4) .
C11 C12 1.383(4) .
C12 C13 1.367(4) .
C12 H12 0.9300 .
C13 C14 1.391(4) .
C13 H13 0.9300 .
C14 C16 1.375(4) .
C14 C15 1.493(4) .
C15 O4 1.246(3) .
C15 O3 1.266(3) .
C16 C17 1.388(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 O6 1.243(3) .
C18 O5 1.276(3) .
C18 C19 1.491(4) .
C19 C24 1.370(4) .
C19 C20 1.379(4) .
C20 C21 1.371(4) .
C20 H20 0.9300 .
C21 C22 1.382(4) .
C21 H21 0.9300 .
C22 C23 1.382(4) .
C22 C25 1.548(4) .
C23 C24 1.380(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C27 1.532(4) .
C25 C26 1.533(4) .
C25 C28 1.555(4) .
C26 F8 1.319(4) .
C26 F7 1.329(4) .
C26 F9 1.333(4) .
C27 F10 1.311(4) .
C27 F11 1.338(4) .
C27 F12 1.347(4) .
C28 C33 1.380(4) .
C28 C29 1.387(4) .
C29 C30 1.366(4) .
C29 H29 0.9300 .
C30 C31 1.374(4) .
C30 H30 0.9300 .
C31 C32 1.386(4) .
C31 C34 1.508(4) .
C32 C33 1.380(4) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O8 1.250(4) .
C34 O7 1.258(4) .
C35 N1 1.330(4) .
C35 C36 1.383(5) .
C35 H35 0.9300 .
C36 C37 1.388(5) .
C36 H36 0.9300 .
C37 C38 1.382(5) .
C37 C40' 1.46(5) .
C37 C40 1.49(5) .
C38 C39 1.373(5) .
C38 H38 0.9300 .
C39 N1 1.324(4) .
C39 H39 0.9300 .
C40 C41 1.35(6) .
C40 C44 1.42(6) .
C41 C42 1.355(11) .
C41 H41A 0.9300 .
C42 N2 1.315(10) .
C42 H42A 0.9300 .
C43 N2 1.334(11) .
C43 C44 1.382(11) .
C43 H43A 0.70(9) .
C44 H44A 0.9300 .
C40' C41' 1.36(4) .
C40' C44' 1.37(5) .
C41' C42' 1.384(8) .
C41' H41B 0.9300 .
C42' N2' 1.3701 .
C42' H42B 0.9300 .
N2' C43' 1.2984 .
N2' Mn2 2.275(4) 2_646
C43' C44' 1.376(8) .
C43' H43B 0.9300 .
C44' H44B 0.9300 .
Mn1 O8 2.156(2) 1_455
Mn1 O8 2.156(2) 3_757
Mn1 O1 2.160(2) .
Mn1 O1 2.160(2) 3_657
Mn1 O5 2.284(2) 3_657
Mn1 O5 2.284(2) .
Mn2 O4 2.188(2) 2_556
Mn2 O4 2.188(2) 4_666
Mn2 N2 2.222(8) 4_566
Mn2 N2 2.222(8) 2_656
Mn2 N2' 2.275(4) 4_566
Mn2 N2' 2.275(4) 2_656
Mn2 O6 2.388(2) .
Mn2 O6 2.388(2) 3_667
Mn3 O3 2.0602(19) 2_556
Mn3 O2 2.065(2) .
Mn3 O7 2.098(2) 1_455
Mn3 O5 2.141(2) .
Mn3 N1 2.303(3) .
N2 Mn2 2.222(8) 2_646
O3 Mn3 2.0602(19) 2_546
O4 Mn2 2.188(2) 2_546
O7 Mn3 2.098(2) 1_655
O8 Mn1 2.156(2) 1_655
