#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:23:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179479 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/76/4337611.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_4337611
loop_
_publ_author_name
'Wang, Ting-Ting'
'Ren, Min'
'Bao, Song-Song'
'Liu, Bin'
'Pi, Li'
'Cai, Zhong-Sheng'
'Zheng, Ze-Hua'
'Xu, Zhong-Li'
'Zheng, Li-Min'
_publ_section_title
;
 Effect of structural isomerism on magnetic dynamics: from single-molecule
 magnet to single-chain magnet.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3117
_journal_page_last               3125
_journal_paper_doi               10.1021/ic403042p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C38 H33 F Mn2 N4 O7 P, Cl O4'
_chemical_formula_sum            'C76 H66 Cl2 F2 Mn4 N8 O22 P2'
_chemical_formula_weight         1833.97
_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                99.551(6)
_cell_angle_beta                 110.280(5)
_cell_angle_gamma                100.085(6)
_cell_formula_units_Z            1
_cell_length_a                   10.314(4)
_cell_length_b                   13.464(6)
_cell_length_c                   14.790(6)
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.18
_cell_volume                     1838.8(13)
_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      163(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1191
_diffrn_reflns_av_sigmaI/netI    0.1967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14473
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0666
_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)+(0.0338P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3149
_reflns_number_total             7138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403042p_si_003.cif
_cod_data_source_block           ww1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337611
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
Mn1 Mn -0.00388(9) 0.12986(7) 0.04339(7) 0.0321(3) Uani 1 1 d .
Mn2 Mn 0.01528(9) 0.41837(6) 0.40824(6) 0.0296(3) Uani 1 1 d .
P1 P 0.08498(17) 0.37079(12) 0.20422(12) 0.0330(4) Uani 1 1 d .
C1 C 0.1228(7) 0.0277(4) 0.1920(4) 0.0323(15) Uani 1 1 d .
C2 C 0.2497(7) 0.0181(4) 0.2596(4) 0.0386(16) Uani 1 1 d .
H2 H 0.3312 0.0317 0.2454 0.046 Uiso 1 1 calc R
C3 C 0.2610(7) -0.0105(5) 0.3468(5) 0.0463(18) Uani 1 1 d .
H3 H 0.3487 -0.0151 0.3903 0.056 Uiso 1 1 calc R
C4 C 0.1397(8) -0.0327(4) 0.3693(5) 0.0468(18) Uani 1 1 d .
H4 H 0.1461 -0.0530 0.4275 0.056 Uiso 1 1 calc R
C5 C 0.0114(7) -0.0242(4) 0.3056(5) 0.0431(17) Uani 1 1 d .
H5 H -0.0696 -0.0403 0.3200 0.052 Uiso 1 1 calc R
C6 C 0.0014(7) 0.0083(4) 0.2189(5) 0.0361(16) Uani 1 1 d .
C7 C -0.1353(7) 0.0173(4) 0.1542(5) 0.0397(17) Uani 1 1 d .
H7 H -0.2153 -0.0119 0.1655 0.048 Uiso 1 1 calc R
C8 C -0.3013(6) 0.0625(4) 0.0169(5) 0.0440(17) Uani 1 1 d .
H8A H -0.3645 0.0576 0.0525 0.053 Uiso 1 1 calc R
H8B H -0.3390 0.0039 -0.0408 0.053 Uiso 1 1 calc R
C9 C -0.2895(6) 0.1637(5) -0.0147(5) 0.0440(17) Uani 1 1 d .
H9A H -0.3742 0.1599 -0.0720 0.053 Uiso 1 1 calc R
H9B H -0.2791 0.2208 0.0389 0.053 Uiso 1 1 calc R
C10 C -0.1626(7) 0.2209(4) -0.1136(4) 0.0396(16) Uani 1 1 d .
H10 H -0.2480 0.2335 -0.1519 0.048 Uiso 1 1 calc R
C11 C -0.0427(7) 0.2484(4) -0.1400(4) 0.0322(15) Uani 1 1 d .
C12 C -0.0565(7) 0.3051(5) -0.2123(4) 0.0464(18) Uani 1 1 d .
H12 H -0.1437 0.3199 -0.2430 0.056 Uiso 1 1 calc R
C13 C 0.0550(8) 0.3397(5) -0.2396(5) 0.0464(18) Uani 1 1 d .
H13 H 0.0441 0.3783 -0.2872 0.056 Uiso 1 1 calc R
C14 C 0.1826(7) 0.3159(5) -0.1949(5) 0.0451(17) Uani 1 1 d .
H14 H 0.2587 0.3386 -0.2126 0.054 Uiso 1 1 calc R
C15 C 0.1996(6) 0.2591(4) -0.1243(4) 0.0367(16) Uani 1 1 d .
H15 H 0.2867 0.2431 -0.0961 0.044 Uiso 1 1 calc R
C16 C 0.0897(6) 0.2250(4) -0.0940(4) 0.0299(14) Uani 1 1 d .
C17 C -0.2791(6) 0.3581(4) 0.2622(4) 0.0318(15) Uani 1 1 d .
C18 C -0.3919(6) 0.3882(4) 0.1985(4) 0.0363(15) Uani 1 1 d .
H18 H -0.3776 0.4556 0.1902 0.044 Uiso 1 1 calc R
C19 C -0.5253(6) 0.3193(5) 0.1473(4) 0.0447(18) Uani 1 1 d .
H19 H -0.5995 0.3403 0.1046 0.054 Uiso 1 1 calc R
C20 C -0.5473(7) 0.2187(5) 0.1601(5) 0.0482(18) Uani 1 1 d .
H20 H -0.6374 0.1730 0.1277 0.058 Uiso 1 1 calc R
C21 C -0.4381(6) 0.1869(5) 0.2195(5) 0.0455(18) Uani 1 1 d .
H21 H -0.4539 0.1186 0.2255 0.055 Uiso 1 1 calc R
C22 C -0.3003(6) 0.2549(4) 0.2729(4) 0.0332(15) Uani 1 1 d .
C23 C -0.1888(7) 0.2152(5) 0.3318(4) 0.0372(16) Uani 1 1 d .
H23 H -0.2123 0.1452 0.3315 0.045 Uiso 1 1 calc R
C24 C 0.0507(6) 0.2160(4) 0.4376(4) 0.0370(16) Uani 1 1 d .
H24A H 0.1036 0.1972 0.3972 0.044 Uiso 1 1 calc R
H24B H 0.0063 0.1532 0.4507 0.044 Uiso 1 1 calc R
C25 C 0.1504(6) 0.2937(4) 0.5349(4) 0.0392(16) Uani 1 1 d .
H25A H 0.1058 0.2969 0.5829 0.047 Uiso 1 1 calc R
H25B H 0.2387 0.2731 0.5625 0.047 Uiso 1 1 calc R
C26 C 0.3022(6) 0.4596(5) 0.5541(4) 0.0323(15) Uani 1 1 d .
H26 H 0.3752 0.4392 0.5986 0.039 Uiso 1 1 calc R
C27 C 0.3370(6) 0.5632(4) 0.5373(4) 0.0297(14) Uani 1 1 d .
C28 C 0.4806(7) 0.6177(5) 0.5724(4) 0.0418(17) Uani 1 1 d .
H28 H 0.5516 0.5881 0.6066 0.050 Uiso 1 1 calc R
C29 C 0.5178(7) 0.7150(5) 0.5565(5) 0.0498(19) Uani 1 1 d .
H29 H 0.6134 0.7499 0.5783 0.060 Uiso 1 1 calc R
C30 C 0.4134(7) 0.7596(5) 0.5087(4) 0.0432(17) Uani 1 1 d .
H30 H 0.4387 0.8252 0.4983 0.052 Uiso 1 1 calc R
C31 C 0.2709(6) 0.7090(4) 0.4756(4) 0.0344(15) Uani 1 1 d .
H31 H 0.2017 0.7412 0.4435 0.041 Uiso 1 1 calc R
C32 C 0.2289(6) 0.6105(4) 0.4895(4) 0.0283(14) Uani 1 1 d .
C33 C 0.2005(6) 0.4601(4) 0.1702(4) 0.0332(15) Uani 1 1 d .
C34 C 0.1738(7) 0.4585(5) 0.0717(5) 0.0439(17) Uani 1 1 d .
H34 H 0.0937 0.4110 0.0225 0.053 Uiso 1 1 calc R
C35 C 0.2626(7) 0.5251(5) 0.0446(5) 0.0520(19) Uani 1 1 d .
H35 H 0.2442 0.5225 -0.0220 0.062 Uiso 1 1 calc R
C36 C 0.3786(8) 0.5954(5) 0.1182(6) 0.0508(19) Uani 1 1 d .
C37 C 0.4104(7) 0.6032(5) 0.2181(6) 0.0494(19) Uani 1 1 d .
H37 H 0.4898 0.6522 0.2664 0.059 Uiso 1 1 calc R
C38 C 0.3196(7) 0.5356(5) 0.2440(5) 0.0412(17) Uani 1 1 d .
H38 H 0.3373 0.5399 0.3108 0.049 Uiso 1 1 calc R
N1 N -0.1551(5) 0.0623(3) 0.0825(4) 0.0343(13) Uani 1 1 d .
N2 N -0.1611(5) 0.1794(4) -0.0400(4) 0.0328(12) Uani 1 1 d .
N3 N -0.0594(5) 0.2668(3) 0.3852(3) 0.0302(12) Uani 1 1 d .
N4 N 0.1790(5) 0.3944(3) 0.5124(3) 0.0318(12) Uani 1 1 d .
O1 O 0.1146(4) 0.0494(3) 0.1064(3) 0.0312(10) Uani 1 1 d .
O2 O 0.1118(4) 0.1732(3) -0.0233(3) 0.0331(10) Uani 1 1 d .
O3 O -0.1520(4) 0.4299(3) 0.3116(3) 0.0316(10) Uani 1 1 d .
O4 O 0.0890(4) 0.5651(3) 0.4621(2) 0.0277(9) Uani 1 1 d .
O5 O 0.0800(4) 0.2617(3) 0.1618(3) 0.0390(11) Uani 1 1 d .
O6 O 0.1269(4) 0.4037(3) 0.3155(3) 0.0347(10) Uani 1 1 d .
O7 O -0.0687(4) 0.3893(3) 0.1498(3) 0.0471(12) Uani 1 1 d .
H3A H -0.1047 0.4022 0.1904 0.071 Uiso 1 1 calc R
O8 O 0.3693(6) -0.0128(4) 0.6098(4) 0.0875(18) Uani 1 1 d .
O9 O 0.2769(6) 0.1296(5) 0.6429(5) 0.119(2) Uani 1 1 d .
O10 O 0.5158(6) 0.1515(4) 0.6851(5) 0.102(2) Uani 1 1 d .
O11 O 0.4028(5) 0.0640(4) 0.7711(4) 0.0750(16) Uani 1 1 d .
Cl1 Cl 0.38979(19) 0.08408(13) 0.67702(14) 0.0511(5) Uani 1 1 d .
F1 F 0.4682(4) 0.6611(3) 0.0924(3) 0.0760(13) 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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_3
O2 Mn1 O1 93.70(17) .
O2 Mn1 N2 91.87(19) .
O1 Mn1 N2 165.57(17) .
O2 Mn1 N1 166.42(17) .
O1 Mn1 N1 89.65(18) .
N2 Mn1 N1 82.0(2) .
O2 Mn1 O5 96.28(15) .
O1 Mn1 O5 96.28(16) .
N2 Mn1 O5 96.33(17) .
N1 Mn1 O5 96.43(17) .
O3 Mn2 O4 94.28(15) .
O3 Mn2 N4 174.11(18) .
O4 Mn2 N4 90.04(17) .
O3 Mn2 N3 92.42(18) .
O4 Mn2 N3 166.15(17) .
N4 Mn2 N3 82.53(19) .
O3 Mn2 O6 96.01(16) .
O4 Mn2 O6 96.64(15) .
N4 Mn2 O6 87.45(17) .
N3 Mn2 O6 94.70(16) .
O3 Mn2 O4 91.70(14) 2_566
O4 Mn2 O4 82.49(15) 2_566
N4 Mn2 O4 84.89(16) 2_566
N3 Mn2 O4 85.21(15) 2_566
O6 Mn2 O4 172.29(14) 2_566
O5 P1 O6 117.0(2) .
O5 P1 O7 107.6(2) .
O6 P1 O7 108.9(2) .
O5 P1 C33 110.7(2) .
O6 P1 C33 108.4(2) .
O7 P1 C33 103.4(2) .
O1 C1 C2 121.3(6) .
O1 C1 C6 122.6(6) .
C2 C1 C6 116.0(6) .
C3 C2 C1 123.2(6) .
C3 C2 H2 118.4 .
C1 C2 H2 118.4 .
C2 C3 C4 119.5(6) .
C2 C3 H3 120.2 .
C4 C3 H3 120.2 .
C5 C4 C3 119.9(6) .
C5 C4 H4 120.0 .
C3 C4 H4 120.0 .
C4 C5 C6 120.4(6) .
C4 C5 H5 119.8 .
C6 C5 H5 119.8 .
C5 C6 C1 120.9(6) .
C5 C6 C7 118.7(6) .
C1 C6 C7 120.4(6) .
N1 C7 C6 125.0(6) .
N1 C7 H7 117.5 .
C6 C7 H7 117.5 .
N1 C8 C9 106.9(5) .
N1 C8 H8A 110.4 .
C9 C8 H8A 110.4 .
N1 C8 H8B 110.4 .
C9 C8 H8B 110.4 .
H8A C8 H8B 108.6 .
N2 C9 C8 106.4(5) .
N2 C9 H9A 110.4 .
C8 C9 H9A 110.4 .
N2 C9 H9B 110.4 .
C8 C9 H9B 110.4 .
H9A C9 H9B 108.6 .
N2 C10 C11 124.8(6) .
N2 C10 H10 117.6 .
C11 C10 H10 117.6 .
C12 C11 C16 118.9(6) .
C12 C11 C10 117.5(6) .
C16 C11 C10 123.6(6) .
C13 C12 C11 122.1(6) .
C13 C12 H12 119.0 .
C11 C12 H12 119.0 .
C14 C13 C12 118.5(6) .
C14 C13 H13 120.8 .
C12 C13 H13 120.8 .
C13 C14 C15 121.1(6) .
C13 C14 H14 119.4 .
C15 C14 H14 119.4 .
C14 C15 C16 121.6(6) .
C14 C15 H15 119.2 .
C16 C15 H15 119.2 .
O2 C16 C15 119.8(6) .
O2 C16 C11 122.3(5) .
C15 C16 C11 117.8(6) .
O3 C17 C18 118.2(5) .
O3 C17 C22 122.5(5) .
C18 C17 C22 119.3(5) .
C19 C18 C17 121.1(6) .
C19 C18 H18 119.4 .
C17 C18 H18 119.4 .
C18 C19 C20 119.6(6) .
C18 C19 H19 120.2 .
C20 C19 H19 120.2 .
C21 C20 C19 120.2(6) .
C21 C20 H20 119.9 .
C19 C20 H20 119.9 .
C20 C21 C22 121.8(6) .
C20 C21 H21 119.1 .
C22 C21 H21 119.1 .
C17 C22 C21 117.9(6) .
C17 C22 C23 123.3(5) .
C21 C22 C23 118.8(6) .
N3 C23 C22 126.3(6) .
N3 C23 H23 116.8 .
C22 C23 H23 116.8 .
N3 C24 C25 107.2(4) .
N3 C24 H24A 110.3 .
C25 C24 H24A 110.3 .
N3 C24 H24B 110.3 .
C25 C24 H24B 110.3 .
H24A C24 H24B 108.5 .
N4 C25 C24 107.1(5) .
N4 C25 H25A 110.3 .
C24 C25 H25A 110.3 .
N4 C25 H25B 110.3 .
C24 C25 H25B 110.3 .
H25A C25 H25B 108.6 .
N4 C26 C27 125.4(5) .
N4 C26 H26 117.3 .
C27 C26 H26 117.3 .
C28 C27 C32 119.6(5) .
C28 C27 C26 118.9(6) .
C32 C27 C26 121.4(5) .
C29 C28 C27 120.6(6) .
C29 C28 H28 119.7 .
C27 C28 H28 119.7 .
C30 C29 C28 119.6(6) .
C30 C29 H29 120.2 .
C28 C29 H29 120.2 .
C29 C30 C31 121.1(6) .
C29 C30 H30 119.4 .
C31 C30 H30 119.4 .
C30 C31 C32 121.1(6) .
C30 C31 H31 119.4 .
C32 C31 H31 119.4 .
O4 C32 C31 120.2(5) .
O4 C32 C27 121.9(5) .
C31 C32 C27 117.9(5) .
C34 C33 C38 118.2(6) .
C34 C33 P1 121.1(5) .
C38 C33 P1 120.7(5) .
C35 C34 C33 121.7(6) .
C35 C34 H34 119.2 .
C33 C34 H34 119.2 .
C36 C35 C34 118.3(7) .
C36 C35 H35 120.8 .
C34 C35 H35 120.8 .
F1 C36 C35 118.9(7) .
F1 C36 C37 117.8(7) .
C35 C36 C37 123.3(6) .
C36 C37 C38 117.6(6) .
C36 C37 H37 121.2 .
C38 C37 H37 121.2 .
C37 C38 C33 120.9(6) .
C37 C38 H38 119.6 .
C33 C38 H38 119.6 .
C7 N1 C8 120.8(5) .
C7 N1 Mn1 125.4(4) .
C8 N1 Mn1 113.7(4) .
C10 N2 C9 119.3(5) .
C10 N2 Mn1 126.4(4) .
C9 N2 Mn1 114.3(4) .
C23 N3 C24 121.8(5) .
C23 N3 Mn2 125.3(4) .
C24 N3 Mn2 112.8(3) .
C26 N4 C25 122.6(5) .
C26 N4 Mn2 123.4(4) .
C25 N4 Mn2 114.0(4) .
C1 O1 Mn1 123.9(4) .
C16 O2 Mn1 130.5(4) .
C17 O3 Mn2 129.1(4) .
C32 O4 Mn2 121.0(3) .
C32 O4 Mn2 118.2(3) 2_566
Mn2 O4 Mn2 97.51(15) 2_566
P1 O5 Mn1 150.1(3) .
P1 O6 Mn2 134.8(2) .
P1 O7 H3A 109.5 .
O9 Cl1 O10 108.9(4) .
O9 Cl1 O11 109.8(3) .
O10 Cl1 O11 110.5(4) .
O9 Cl1 O8 111.8(4) .
O10 Cl1 O8 107.8(3) .
O11 Cl1 O8 108.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.870(4) .
Mn1 O1 1.882(4) .
Mn1 N2 1.965(5) .
Mn1 N1 1.974(5) .
Mn1 O5 2.085(4) .
Mn2 O3 1.871(4) .
Mn2 O4 1.910(3) .
Mn2 N4 1.970(5) .
Mn2 N3 1.977(4) .
Mn2 O6 2.081(4) .
Mn2 O4 2.502(4) 2_566
P1 O5 1.482(4) .
P1 O6 1.513(4) .
P1 O7 1.595(4) .
P1 C33 1.798(6) .
C1 O1 1.324(6) .
C1 C2 1.386(7) .
C1 C6 1.435(8) .
C2 C3 1.380(8) .
C2 H2 0.9300 .
C3 C4 1.399(8) .
C3 H3 0.9300 .
C4 C5 1.370(8) .
C4 H4 0.9300 .
C5 C6 1.399(8) .
C5 H5 0.9300 .
C6 C7 1.442(8) .
C7 N1 1.281(7) .
C7 H7 0.9300 .
C8 N1 1.485(7) .
C8 C9 1.511(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.487(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.300(7) .
C10 C11 1.428(8) .
C10 H10 0.9300 .
C11 C12 1.397(8) .
C11 C16 1.416(8) .
C12 C13 1.378(8) .
C12 H12 0.9300 .
C13 C14 1.374(8) .
C13 H13 0.9300 .
C14 C15 1.375(8) .
C14 H14 0.9300 .
C15 C16 1.391(7) .
C15 H15 0.9300 .
C16 O2 1.328(6) .
C17 O3 1.359(6) .
C17 C18 1.392(7) .
C17 C22 1.412(8) .
C18 C19 1.387(7) .
C18 H18 0.9300 .
C19 C20 1.389(8) .
C19 H19 0.9300 .
C20 C21 1.353(8) .
C20 H20 0.9300 .
C21 C22 1.417(7) .
C21 H21 0.9300 .
C22 C23 1.428(8) .
C23 N3 1.285(7) .
C23 H23 0.9300 .
C24 N3 1.482(6) .
C24 C25 1.524(7) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N4 1.454(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N4 1.285(7) .
C26 C27 1.463(8) .
C26 H26 0.9300 .
C27 C28 1.401(7) .
C27 C32 1.414(7) .
C28 C29 1.380(8) .
C28 H28 0.9300 .
C29 C30 1.363(8) .
C29 H29 0.9300 .
C30 C31 1.380(7) .
C30 H30 0.9300 .
C31 C32 1.392(7) .
C31 H31 0.9300 .
C32 O4 1.350(6) .
C33 C34 1.381(8) .
C33 C38 1.413(8) .
C34 C35 1.375(8) .
C34 H34 0.9300 .
C35 C36 1.367(9) .
C35 H35 0.9300 .
C36 F1 1.361(7) .
C36 C37 1.380(9) .
C37 C38 1.385(8) .
C37 H37 0.9300 .
C38 H38 0.9300 .
O4 Mn2 2.502(4) 2_566
O7 H3A 0.8200 .
O8 Cl1 1.436(5) .
O9 Cl1 1.389(5) .
O10 Cl1 1.403(5) .
O11 Cl1 1.427(5) .
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
O1 C1 C2 C3 -176.0(5) . .
C6 C1 C2 C3 1.5(8) . .
C1 C2 C3 C4 0.8(9) . .
C2 C3 C4 C5 -1.0(9) . .
C3 C4 C5 C6 -1.2(9) . .
C4 C5 C6 C1 3.7(9) . .
C4 C5 C6 C7 -179.3(5) . .
O1 C1 C6 C5 173.8(5) . .
C2 C1 C6 C5 -3.7(8) . .
O1 C1 C6 C7 -3.2(8) . .
C2 C1 C6 C7 179.4(5) . .
C5 C6 C7 N1 167.6(5) . .
C1 C6 C7 N1 -15.4(9) . .
N1 C8 C9 N2 43.3(6) . .
N2 C10 C11 C12 -171.4(5) . .
N2 C10 C11 C16 5.9(9) . .
C16 C11 C12 C13 -0.6(8) . .
C10 C11 C12 C13 176.9(5) . .
C11 C12 C13 C14 1.0(9) . .
C12 C13 C14 C15 -0.2(9) . .
C13 C14 C15 C16 -1.1(9) . .
C14 C15 C16 O2 -177.8(5) . .
C14 C15 C16 C11 1.5(8) . .
C12 C11 C16 O2 178.7(5) . .
C10 C11 C16 O2 1.3(8) . .
C12 C11 C16 C15 -0.6(8) . .
C10 C11 C16 C15 -177.9(5) . .
O3 C17 C18 C19 -178.8(5) . .
C22 C17 C18 C19 1.5(9) . .
C17 C18 C19 C20 0.5(9) . .
C18 C19 C20 C21 -2.3(10) . .
C19 C20 C21 C22 2.2(10) . .
O3 C17 C22 C21 178.7(5) . .
C18 C17 C22 C21 -1.6(8) . .
O3 C17 C22 C23 -3.5(9) . .
C18 C17 C22 C23 176.2(5) . .
C20 C21 C22 C17 -0.2(9) . .
C20 C21 C22 C23 -178.1(6) . .
C17 C22 C23 N3 3.2(10) . .
C21 C22 C23 N3 -179.1(6) . .
N3 C24 C25 N4 -43.3(6) . .
N4 C26 C27 C28 -167.7(5) . .
N4 C26 C27 C32 14.4(9) . .
C32 C27 C28 C29 -3.1(9) . .
C26 C27 C28 C29 179.0(5) . .
C27 C28 C29 C30 1.9(9) . .
C28 C29 C30 C31 -0.2(10) . .
C29 C30 C31 C32 -0.3(9) . .
C30 C31 C32 O4 175.9(5) . .
C30 C31 C32 C27 -1.0(8) . .
C28 C27 C32 O4 -174.2(5) . .
C26 C27 C32 O4 3.7(8) . .
C28 C27 C32 C31 2.6(8) . .
C26 C27 C32 C31 -179.5(5) . .
O5 P1 C33 C34 60.0(5) . .
O6 P1 C33 C34 -170.4(5) . .
O7 P1 C33 C34 -54.9(5) . .
O5 P1 C33 C38 -121.4(5) . .
O6 P1 C33 C38 8.2(5) . .
O7 P1 C33 C38 123.6(5) . .
C38 C33 C34 C35 2.5(9) . .
P1 C33 C34 C35 -178.9(5) . .
C33 C34 C35 C36 -1.0(10) . .
C34 C35 C36 F1 179.3(5) . .
C34 C35 C36 C37 -0.5(10) . .
F1 C36 C37 C38 -179.5(5) . .
C35 C36 C37 C38 0.4(10) . .
C36 C37 C38 C33 1.2(9) . .
C34 C33 C38 C37 -2.6(9) . .
P1 C33 C38 C37 178.8(4) . .
C6 C7 N1 C8 176.8(5) . .
C6 C7 N1 Mn1 0.0(8) . .
C9 C8 N1 C7 147.6(5) . .
C9 C8 N1 Mn1 -35.2(6) . .
O2 Mn1 N1 C7 126.3(8) . .
O1 Mn1 N1 C7 21.9(5) . .
N2 Mn1 N1 C7 -169.9(5) . .
O5 Mn1 N1 C7 -74.4(5) . .
O2 Mn1 N1 C8 -50.6(10) . .
O1 Mn1 N1 C8 -155.1(4) . .
N2 Mn1 N1 C8 13.1(4) . .
O5 Mn1 N1 C8 108.6(4) . .
C11 C10 N2 C9 174.3(5) . .
C11 C10 N2 Mn1 -7.4(8) . .
C8 C9 N2 C10 143.5(5) . .
C8 C9 N2 Mn1 -35.1(5) . .
O2 Mn1 N2 C10 2.4(5) . .
O1 Mn1 N2 C10 -110.3(8) . .
N1 Mn1 N2 C10 -165.4(5) . .
O5 Mn1 N2 C10 99.0(5) . .
O2 Mn1 N2 C9 -179.1(4) . .
O1 Mn1 N2 C9 68.2(9) . .
N1 Mn1 N2 C9 13.0(4) . .
O5 Mn1 N2 C9 -82.6(4) . .
C22 C23 N3 C24 -175.3(5) . .
C22 C23 N3 Mn2 5.3(9) . .
C25 C24 N3 C23 -145.6(5) . .
C25 C24 N3 Mn2 33.9(6) . .
O3 Mn2 N3 C23 -9.8(5) . .
O4 Mn2 N3 C23 109.1(8) . .
N4 Mn2 N3 C23 167.2(5) . .
O6 Mn2 N3 C23 -106.0(5) . .
O4 Mn2 N3 C23 81.7(5) 2_566 .
O3 Mn2 N3 C24 170.8(4) . .
O4 Mn2 N3 C24 -70.3(9) . .
N4 Mn2 N3 C24 -12.3(4) . .
O6 Mn2 N3 C24 74.5(4) . .
O4 Mn2 N3 C24 -97.7(4) 2_566 .
C27 C26 N4 C25 -178.0(5) . .
C27 C26 N4 Mn2 5.1(8) . .
C24 C25 N4 C26 -141.9(5) . .
C24 C25 N4 Mn2 35.2(6) . .
O3 Mn2 N4 C26 -165.6(15) . .
O4 Mn2 N4 C26 -28.3(5) . .
N3 Mn2 N4 C26 163.4(5) . .
O6 Mn2 N4 C26 68.4(4) . .
O4 Mn2 N4 C26 -110.7(4) 2_566 .
O3 Mn2 N4 C25 17.3(19) . .
O4 Mn2 N4 C25 154.6(4) . .
N3 Mn2 N4 C25 -13.7(4) . .
O6 Mn2 N4 C25 -108.8(4) . .
O4 Mn2 N4 C25 72.1(4) 2_566 .
C2 C1 O1 Mn1 -146.4(4) . .
C6 C1 O1 Mn1 36.2(7) . .
O2 Mn1 O1 C1 153.8(4) . .
N2 Mn1 O1 C1 -93.7(8) . .
N1 Mn1 O1 C1 -39.4(4) . .
O5 Mn1 O1 C1 57.1(4) . .
C15 C16 O2 Mn1 172.5(4) . .
C11 C16 O2 Mn1 -6.8(7) . .
O1 Mn1 O2 C16 171.3(4) . .
N2 Mn1 O2 C16 4.6(4) . .
N1 Mn1 O2 C16 67.3(10) . .
O5 Mn1 O2 C16 -92.0(4) . .
C18 C17 O3 Mn2 175.2(4) . .
C22 C17 O3 Mn2 -5.1(8) . .
O4 Mn2 O3 C17 -158.1(4) . .
N4 Mn2 O3 C17 -20.9(19) . .
N3 Mn2 O3 C17 9.8(4) . .
O6 Mn2 O3 C17 104.8(4) . .
O4 Mn2 O3 C17 -75.5(4) 2_566 .
C31 C32 O4 Mn2 144.1(4) . .
C27 C32 O4 Mn2 -39.1(6) . .
C31 C32 O4 Mn2 -96.2(5) . 2_566
C27 C32 O4 Mn2 80.6(5) . 2_566
O3 Mn2 O4 C32 -139.4(4) . .
N4 Mn2 O4 C32 44.6(4) . .
N3 Mn2 O4 C32 101.9(8) . .
O6 Mn2 O4 C32 -42.8(4) . .
O4 Mn2 O4 C32 129.4(4) 2_566 .
O3 Mn2 O4 Mn2 91.15(15) . 2_566
N4 Mn2 O4 Mn2 -84.84(17) . 2_566
N3 Mn2 O4 Mn2 -27.5(8) . 2_566
O6 Mn2 O4 Mn2 -172.28(14) . 2_566
O4 Mn2 O4 Mn2 0.0 2_566 2_566
O6 P1 O5 Mn1 151.4(4) . .
O7 P1 O5 Mn1 28.6(6) . .
C33 P1 O5 Mn1 -83.8(5) . .
O2 Mn1 O5 P1 82.1(5) . .
O1 Mn1 O5 P1 176.6(5) . .
N2 Mn1 O5 P1 -10.5(5) . .
N1 Mn1 O5 P1 -93.1(5) . .
O5 P1 O6 Mn2 -97.9(3) . .
O7 P1 O6 Mn2 24.3(4) . .
C33 P1 O6 Mn2 136.1(3) . .
O3 Mn2 O6 P1 -21.8(3) . .
O4 Mn2 O6 P1 -116.8(3) . .
N4 Mn2 O6 P1 153.4(3) . .
N3 Mn2 O6 P1 71.1(3) . .
O4 Mn2 O6 P1 160.1(8) 2_566 .
