#------------------------------------------------------------------------------
#$Date: 2015-10-09 09:38:57 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161161 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/63/7036343.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_7036343
loop_
_publ_author_name
'Karthikeyan, S.'
'Nagarajaprakash, R.'
'Satheesh, Garisekurthi'
'Ashok Kumar, Chowan'
'Manimaran, Bala'
_publ_section_title
;
 Self-assembly of a fac-Mn(CO)3-core containing dinuclear metallacycles
 using flexible ditopic linkers.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17389
_journal_page_last               17398
_journal_paper_doi               10.1039/c5dt01866h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C34 H24 Br2 Mn2 N4 O14, 6(C6 H6)'
_chemical_formula_sum            'C70 H60 Br2 Mn2 N4 O14'
_chemical_formula_weight         1450.92
_chemical_name_systematic
;
 ? 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-14 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                99.250(4)
_cell_angle_beta                 102.363(4)
_cell_angle_gamma                94.534(4)
_cell_formula_units_Z            1
_cell_length_a                   9.8813(3)
_cell_length_b                   12.6032(7)
_cell_length_c                   14.2018(7)
_cell_measurement_reflns_used    6232
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.9
_cell_volume                     1693.31(14)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Xcalibur CCD Diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11204
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2004)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                3264
_reflns_number_total             5953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01866h2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7036343--7036345.cif.'
_cod_database_code               7036343
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Mn-C17 = Mn-C17'
 1.82 with sigma of 0.01
 C17-O7 = C17'-O7'
 1.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17')
Uanis(O7) = Uanis(O7')
4. Others
 Sof(Br1)=Sof(C17)=Sof(O7)=FVAR(1)
 Sof(Br1')=Sof(C17')=Sof(O7')=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C18(H18), C23(H23), C22(H22), C21(H21), C20(H20), C19(H19), C29(H29), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C34(H34), C33(H33), C32(H32),
 C31(H31), C30(H30), C35(H35)
5.c Fitted hexagon refined as free rotating group:
 C18(C23,C22,C21,C20,C19), C29(C24,C25,C26,C27,C28), C34(C33,C32,C31,C30,C35)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.7942(3) 0.7569(2) 0.0716(3) 0.0213(8) Uani 1 d . . .
H1 H 0.7076 0.7154 0.0547 0.026 Uiso 1 calc . . R
C2 C 0.8606(3) 0.7708(2) -0.0014(3) 0.0229(9) Uani 1 d . . .
H2 H 0.8199 0.7385 -0.0660 0.027 Uiso 1 calc . . R
C3 C 0.9894(3) 0.8335(2) 0.0214(3) 0.0224(9) Uani 1 d . . .
C4 C 1.0461(3) 0.8778(3) 0.1187(3) 0.0264(9) Uani 1 d . . .
H4 H 1.1321 0.9203 0.1369 0.032 Uiso 1 calc . . R
C5 C 0.9744(3) 0.8587(3) 0.1888(3) 0.0261(9) Uani 1 d . . .
H5 H 1.0151 0.8874 0.2542 0.031 Uiso 1 calc . . R
C6 C 1.0581(3) 0.8481(3) -0.0595(3) 0.0265(9) Uani 1 d . . .
C7 C 1.2435(3) 0.9478(3) -0.1022(3) 0.0317(10) Uani 1 d . . .
H7A H 1.2675 1.0254 -0.0938 0.038 Uiso 1 calc . . R
H7B H 1.1839 0.9228 -0.1671 0.038 Uiso 1 calc . . R
C8 C 1.3734(3) 0.8932(2) -0.0929(3) 0.0311(9) Uani 1 d . . .
H8A H 1.4288 0.9167 -0.1361 0.037 Uiso 1 calc . . R
H8B H 1.4288 0.9117 -0.0261 0.037 Uiso 1 calc . . R
C9 C 0.7763(3) 0.5548(3) 0.1981(3) 0.0258(9) Uani 1 d . . .
H9 H 0.8690 0.5837 0.2085 0.031 Uiso 1 calc . . R
C10 C 0.7439(3) 0.4445(3) 0.1696(2) 0.0232(9) Uani 1 d . . .
H10 H 0.8133 0.4007 0.1608 0.028 Uiso 1 calc . . R
C11 C 0.6070(3) 0.3993(2) 0.1540(2) 0.0208(8) Uani 1 d . . .
C12 C 0.5082(3) 0.4686(3) 0.1653(3) 0.0289(9) Uani 1 d . . .
H12 H 0.4147 0.4414 0.1538 0.035 Uiso 1 calc . . R
C13 C 0.5480(3) 0.5772(3) 0.1934(3) 0.0274(9) Uani 1 d . . .
H13 H 0.4793 0.6223 0.2004 0.033 Uiso 1 calc . . R
C14 C 0.5609(3) 0.2809(3) 0.1284(2) 0.0236(9) Uani 1 d . . .
C15 C 0.6296(3) 0.7741(3) 0.3621(3) 0.0284(9) Uani 1 d A . .
C16 C 0.7686(3) 0.9310(3) 0.3191(3) 0.0284(9) Uani 1 d A . .
C18 C 0.7562(5) 0.4954(2) 0.4228(2) 0.0700(15) Uani 1 d . . .
H18 H 0.7936 0.5677 0.4351 0.084 Uiso 1 calc . . R
C23 C 0.8417(3) 0.4142(4) 0.4108(2) 0.0722(15) Uani 1 d . . G
H23 H 0.9362 0.4322 0.4152 0.087 Uiso 1 calc . . R
C22 C 0.7859(4) 0.3062(3) 0.3923(2) 0.0699(15) Uani 1 d . . G
H22 H 0.8431 0.2518 0.3843 0.084 Uiso 1 calc . . R
C21 C 0.6446(4) 0.2793(2) 0.3857(2) 0.0685(15) Uani 1 d . . G
H21 H 0.6072 0.2070 0.3734 0.082 Uiso 1 calc . . R
C20 C 0.5591(3) 0.3605(4) 0.3977(2) 0.0695(15) Uani 1 d . . G
H20 H 0.4645 0.3426 0.3933 0.083 Uiso 1 calc . . R
C19 C 0.6149(4) 0.4686(3) 0.4162(2) 0.0720(15) Uani 1 d . . G
H19 H 0.5577 0.5229 0.4242 0.086 Uiso 1 calc . . R
C29 C 0.2205(2) 0.67573(18) 0.2358(3) 0.0595(15) Uani 1 d . . .
H29 H 0.2511 0.7489 0.2426 0.071 Uiso 1 calc . . R
C24 C 0.1686(3) 0.6134(3) 0.1429(2) 0.0572(13) Uani 1 d . . G
H24 H 0.1644 0.6449 0.0876 0.069 Uiso 1 calc . . R
C25 C 0.1229(2) 0.5041(3) 0.1328(2) 0.0489(12) Uani 1 d . . G
H25 H 0.0881 0.4625 0.0707 0.059 Uiso 1 calc . . R
C26 C 0.1291(2) 0.45714(19) 0.2155(3) 0.0558(13) Uani 1 d . . G
H26 H 0.0985 0.3840 0.2087 0.067 Uiso 1 calc . . R
C27 C 0.1811(3) 0.5194(3) 0.3083(2) 0.0671(14) Uani 1 d . . G
H27 H 0.1853 0.4880 0.3636 0.080 Uiso 1 calc . . R
C28 C 0.2268(2) 0.6287(3) 0.3185(2) 0.0697(16) Uani 1 d . . G
H28 H 0.2616 0.6704 0.3806 0.084 Uiso 1 calc . . R
C34 C 0.7410(4) 1.0206(2) 0.5803(2) 0.0626(14) Uani 1 d . . .
H34 H 0.7367 1.0713 0.5392 0.075 Uiso 1 calc . . R
C33 C 0.6472(3) 1.0164(2) 0.6403(3) 0.0665(15) Uani 1 d . . G
H33 H 0.5802 1.0643 0.6393 0.080 Uiso 1 calc . . R
C32 C 0.6535(3) 0.9405(3) 0.7017(2) 0.0654(14) Uani 1 d . . G
H32 H 0.5908 0.9377 0.7418 0.078 Uiso 1 calc . . R
C31 C 0.7536(4) 0.8689(2) 0.7031(2) 0.0654(14) Uani 1 d . . G
H31 H 0.7579 0.8182 0.7442 0.078 Uiso 1 calc . . R
C30 C 0.8474(3) 0.8731(2) 0.6431(3) 0.0651(15) Uani 1 d . . G
H30 H 0.9144 0.8252 0.6441 0.078 Uiso 1 calc . . R
C35 C 0.8411(3) 0.9489(3) 0.5817(2) 0.0619(14) Uani 1 d . . G
H35 H 0.9038 0.9518 0.5416 0.074 Uiso 1 calc . . R
N1 N 0.8475(2) 0.8001(2) 0.1666(2) 0.0221(7) Uani 1 d A . .
N2 N 0.6812(2) 0.6230(2) 0.2117(2) 0.0226(7) Uani 1 d A . .
O1 O 1.0185(2) 0.7985(2) -0.14212(19) 0.0412(7) Uani 1 d . . .
O2 O 1.1694(2) 0.92406(16) -0.02877(17) 0.0285(6) Uani 1 d . . .
O3 O 0.66688(19) 0.22248(16) 0.11930(16) 0.0244(6) Uani 1 d . . .
O4 O 0.4430(2) 0.24231(17) 0.11891(18) 0.0352(7) Uani 1 d . . .
O5 O 0.5659(2) 0.7665(2) 0.4191(2) 0.0430(8) Uani 1 d . . .
O6 O 0.7871(2) 1.0229(2) 0.34760(19) 0.0454(7) Uani 1 d . . .
Mn Mn 0.73331(5) 0.78767(4) 0.27246(4) 0.02468(18) Uani 1 d . . D
Br1 Br 0.52152(5) 0.83191(5) 0.15658(5) 0.02785(19) Uani 0.8233(15) d A 1 .
C17 C 0.8850(8) 0.7687(8) 0.3597(6) 0.043(3) Uani 0.8233(15) d A 1 D
O7 O 0.9740(8) 0.7534(7) 0.4196(6) 0.099(5) Uani 0.8233(15) d A 1 D
Br1' Br 0.9435(8) 0.7516(4) 0.3953(6) 0.0437(15) Uani 0.177(2) d A 2 .
C17' C 0.5746(17) 0.817(2) 0.1949(17) 0.043(3) Uani 0.177(2) d A 2 D
O7' O 0.484(2) 0.848(2) 0.143(2) 0.099(5) Uani 0.177(2) d A 2 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'
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'
Br Br -0.2901 2.4595 '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
C2 C1 H1 118.3 . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.4(3) . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.7(3) . .
C3 C2 H2 120.2 . .
C2 C3 C6 118.4(3) . .
C4 C3 C2 117.6(3) . .
C4 C3 C6 124.0(3) . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C4 C5 H5 118.5 . .
N1 C5 C4 122.9(3) . .
N1 C5 H5 118.5 . .
O1 C6 C3 124.1(3) . .
O1 C6 O2 124.6(3) . .
O2 C6 C3 111.3(3) . .
H7A C7 H7B 108.1 . .
C8 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
O2 C7 H7A 109.6 . .
O2 C7 H7B 109.6 . .
O2 C7 C8 110.3(3) . .
C7 C8 H8A 110.1 . .
C7 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
O3 C8 C7 108.1(2) 2_765 .
O3 C8 H8A 110.1 2_765 .
O3 C8 H8B 110.1 2_765 .
C10 C9 H9 118.3 . .
N2 C9 H9 118.3 . .
N2 C9 C10 123.5(3) . .
C9 C10 H10 120.3 . .
C9 C10 C11 119.4(3) . .
C11 C10 H10 120.3 . .
C10 C11 C14 124.1(3) . .
C12 C11 C10 117.6(3) . .
C12 C11 C14 118.2(3) . .
C11 C12 H12 120.1 . .
C13 C12 C11 119.8(3) . .
C13 C12 H12 120.1 . .
C12 C13 H13 118.1 . .
N2 C13 C12 123.7(3) . .
N2 C13 H13 118.1 . .
O3 C14 C11 112.3(3) . .
O4 C14 C11 123.7(3) . .
O4 C14 O3 124.0(3) . .
O5 C15 Mn 179.1(3) . .
O6 C16 Mn 177.9(3) . .
C23 C18 H18 120.0 . .
C23 C18 C19 120.0 . .
C19 C18 H18 120.0 . .
C18 C23 H23 120.0 . .
C18 C23 C22 120.0 . .
C22 C23 H23 120.0 . .
C23 C22 H22 120.0 . .
C23 C22 C21 120.0 . .
C21 C22 H22 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C24 C29 H29 120.0 . .
C24 C29 C28 120.0 . .
C28 C29 H29 120.0 . .
C29 C24 H24 120.0 . .
C29 C24 C25 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C33 C34 H34 120.0 . .
C33 C34 C35 120.0 . .
C35 C34 H34 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C33 C32 H32 120.0 . .
C33 C32 C31 120.0 . .
C31 C32 H32 120.0 . .
C32 C31 H31 120.0 . .
C32 C31 C30 120.0 . .
C30 C31 H31 120.0 . .
C31 C30 H30 120.0 . .
C35 C30 C31 120.0 . .
C35 C30 H30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 C34 120.0 . .
C30 C35 H35 120.0 . .
C1 N1 C5 116.7(3) . .
C1 N1 Mn 121.5(2) . .
C5 N1 Mn 121.6(2) . .
C9 N2 C13 115.9(3) . .
C9 N2 Mn 123.5(2) . .
C13 N2 Mn 120.2(2) . .
C6 O2 C7 116.5(3) . .
C14 O3 C8 114.4(2) . 2_765
C15 Mn N1 178.29(13) . .
C15 Mn N2 90.59(13) . .
C15 Mn Br1 89.73(10) . .
C15 Mn Br1' 88.53(15) . .
C16 Mn C15 89.51(15) . .
C16 Mn N1 91.74(13) . .
C16 Mn N2 176.34(13) . .
C16 Mn Br1 86.13(10) . .
C16 Mn Br1' 91.35(16) . .
C16 Mn C17' 86.7(8) . .
N1 Mn N2 88.09(10) . .
N1 Mn Br1 89.18(7) . .
N1 Mn Br1' 92.62(13) . .
N2 Mn Br1 90.22(7) . .
N2 Mn Br1' 92.31(14) . .
Br1 Mn Br1' 176.94(13) . .
C17 Mn C15 89.5(3) . .
C17 Mn C16 88.8(3) . .
C17 Mn N1 91.7(3) . .
C17 Mn N2 94.8(3) . .
C17 Mn Br1 174.9(3) . .
C17 Mn Br1' 2.7(4) . .
C17 Mn C17' 173.7(9) . .
C17' Mn C15 86.0(9) . .
C17' Mn N1 92.9(9) . .
C17' Mn N2 89.7(8) . .
C17' Mn Br1 3.8(9) . .
C17' Mn Br1' 174.2(9) . .
O7 C17 Mn 174.2(10) . .
O7' C17' Mn 170(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C2 1.367(4) .
C1 N1 1.345(4) .
C2 H2 0.9300 .
C2 C3 1.389(4) .
C3 C4 1.381(4) .
C3 C6 1.482(5) .
C4 H4 0.9300 .
C4 C5 1.379(4) .
C5 H5 0.9300 .
C5 N1 1.351(4) .
C6 O1 1.204(4) .
C6 O2 1.345(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.494(4) .
C7 O2 1.451(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 O3 1.447(3) 2_765
C9 H9 0.9300 .
C9 C10 1.375(4) .
C9 N2 1.346(3) .
C10 H10 0.9300 .
C10 C11 1.382(4) .
C11 C12 1.378(4) .
C11 C14 1.488(4) .
C12 H12 0.9300 .
C12 C13 1.364(4) .
C13 H13 0.9300 .
C13 N2 1.348(4) .
C14 O3 1.344(3) .
C14 O4 1.198(3) .
C15 O5 1.138(4) .
C15 Mn 1.817(4) .
C16 O6 1.150(4) .
C16 Mn 1.800(4) .
C18 H18 0.9300 .
C18 C23 1.3900 .
C18 C19 1.3900 .
C23 H23 0.9300 .
C23 C22 1.3900 .
C22 H22 0.9300 .
C22 C21 1.3900 .
C21 H21 0.9300 .
C21 C20 1.3900 .
C20 H20 0.9300 .
C20 C19 1.3900 .
C19 H19 0.9300 .
C29 H29 0.9300 .
C29 C24 1.3900 .
C29 C28 1.3900 .
C24 H24 0.9300 .
C24 C25 1.3900 .
C25 H25 0.9300 .
C25 C26 1.3900 .
C26 H26 0.9300 .
C26 C27 1.3900 .
C27 H27 0.9300 .
C27 C28 1.3900 .
C28 H28 0.9300 .
C34 H34 0.9300 .
C34 C33 1.3900 .
C34 C35 1.3900 .
C33 H33 0.9300 .
C33 C32 1.3900 .
C32 H32 0.9300 .
C32 C31 1.3900 .
C31 H31 0.9300 .
C31 C30 1.3900 .
C30 H30 0.9300 .
C30 C35 1.3900 .
C35 H35 0.9300 .
N1 Mn 2.081(3) .
N2 Mn 2.094(2) .
O3 C8 1.447(3) 2_765
Mn Br1 2.5306(7) .
Mn C17 1.787(5) .
Mn Br1' 2.533(9) .
Mn C17' 1.814(9) .
C17 O7 1.138(8) .
C17' O7' 1.166(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_4
C1 C2 C3 C4 1.2(4) .
C1 C2 C3 C6 -179.4(3) .
C1 N1 Mn C15 7(4) .
C1 N1 Mn C16 -129.3(2) .
C1 N1 Mn N2 47.0(2) .
C1 N1 Mn Br1 -43.2(2) .
C1 N1 Mn C17 141.8(4) .
C1 N1 Mn Br1' 139.3(2) .
C1 N1 Mn C17' -42.5(8) .
C2 C1 N1 C5 -0.9(4) .
C2 C1 N1 Mn 174.3(2) .
C2 C3 C4 C5 0.0(4) .
C2 C3 C6 O1 -9.7(5) .
C2 C3 C6 O2 170.0(2) .
C3 C4 C5 N1 -1.8(5) .
C3 C6 O2 C7 -178.4(2) .
C4 C3 C6 O1 169.7(3) .
C4 C3 C6 O2 -10.6(4) .
C4 C5 N1 C1 2.2(4) .
C4 C5 N1 Mn -173.0(2) .
C5 N1 Mn C15 -178(100) .
C5 N1 Mn C16 45.6(2) .
C5 N1 Mn N2 -138.0(2) .
C5 N1 Mn Br1 131.7(2) .
C5 N1 Mn C17 -43.3(4) .
C5 N1 Mn Br1' -45.8(3) .
C5 N1 Mn C17' 132.4(8) .
C6 C3 C4 C5 -179.4(3) .
C8 C7 O2 C6 -101.6(3) .
C9 C10 C11 C12 1.9(5) .
C9 C10 C11 C14 -176.5(3) .
C9 N2 Mn C15 -127.2(3) .
C9 N2 Mn C16 141(2) .
C9 N2 Mn N1 53.9(3) .
C9 N2 Mn Br1 143.0(3) .
C9 N2 Mn C17 -37.7(4) .
C9 N2 Mn Br1' -38.7(3) .
C9 N2 Mn C17' 146.8(9) .
C10 C9 N2 C13 -1.5(5) .
C10 C9 N2 Mn 171.7(3) .
C10 C11 C12 C13 -1.7(5) .
C10 C11 C14 O3 -1.7(5) .
C10 C11 C14 O4 176.9(3) .
C11 C12 C13 N2 -0.2(6) .
C11 C14 O3 C8 -179.1(3) 2_765
C12 C11 C14 O3 179.9(3) .
C12 C11 C14 O4 -1.5(5) .
C12 C13 N2 C9 1.8(5) .
C12 C13 N2 Mn -171.7(3) .
C13 N2 Mn C15 45.7(3) .
C13 N2 Mn C16 -46(2) .
C13 N2 Mn N1 -133.2(3) .
C13 N2 Mn Br1 -44.0(2) .
C13 N2 Mn C17 135.3(4) .
C13 N2 Mn Br1' 134.3(3) .
C13 N2 Mn C17' -40.2(9) .
C14 C11 C12 C13 176.8(3) .
C15 Mn C17 O7 16(11) .
C15 Mn C17' O7' 132(18) .
C16 Mn C17 O7 105(11) .
C16 Mn C17' O7' 43(18) .
C18 C23 C22 C21 0.0 .
C23 C18 C19 C20 0.0 .
C23 C22 C21 C20 0.0 .
C22 C21 C20 C19 0.0 .
C21 C20 C19 C18 0.0 .
C19 C18 C23 C22 0.0 .
C29 C24 C25 C26 0.0 .
C24 C29 C28 C27 0.0 .
C24 C25 C26 C27 0.0 .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C29 0.0 .
C28 C29 C24 C25 0.0 .
C34 C33 C32 C31 0.0 .
C33 C34 C35 C30 0.0 .
C33 C32 C31 C30 0.0 .
C32 C31 C30 C35 0.0 .
C31 C30 C35 C34 0.0 .
C35 C34 C33 C32 0.0 .
N1 C1 C2 C3 -0.8(5) .
N1 Mn C17 O7 -163(11) .
N1 Mn C17' O7' -49(18) .
N2 C9 C10 C11 -0.3(5) .
N2 Mn C17 O7 -75(11) .
N2 Mn C17' O7' -137(18) .
O1 C6 O2 C7 1.2(4) .
O2 C7 C8 O3 67.2(4) 2_765
O4 C14 O3 C8 2.3(5) 2_765
O5 C15 Mn C16 -44(23) .
O5 C15 Mn N1 179(100) .
O5 C15 Mn N2 139(23) .
O5 C15 Mn Br1 -130(23) .
O5 C15 Mn C17 45(23) .
O5 C15 Mn Br1' 47(23) .
O5 C15 Mn C17' -131(23) .
O6 C16 Mn C15 -74(10) .
O6 C16 Mn N1 105(10) .
O6 C16 Mn N2 18(11) .
O6 C16 Mn Br1 16(10) .
O6 C16 Mn C17 -163(10) .
O6 C16 Mn Br1' -162(10) .
O6 C16 Mn C17' 12(10) .
Br1 Mn C17 O7 97(11) .
Br1 Mn C17' O7' -39(13) .
C17 Mn C17' O7' 88(20) .
Br1' Mn C17 O7 -54(10) .
Br1' Mn C17' O7' 113(17) .
C17' Mn C17 O7 60(14) .
