#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202754.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_7202754
loop_
_publ_author_name
'Li, Lei'
'Hu, Tong-Liang'
'Li, Jian-Rong'
'Wang, Duo-Zhi'
'Zeng, Yong-Fei'
'Bu, Xian-He'
_publ_section_title
;
 Metal?organic coordination architectures of
 9,10-bis(N-benzimidazolyl)anthracene: syntheses, structures and
 emission properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              412
_journal_paper_doi               10.1039/b701551h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C58 H38 Cl8 Mn N8'
_chemical_formula_weight         1185.50
_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                110.672(2)
_cell_angle_beta                 100.713(3)
_cell_angle_gamma                98.948(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0079(16)
_cell_length_b                   12.129(2)
_cell_length_c                   14.031(2)
_cell_measurement_reflns_used    1916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9990
_cell_measurement_theta_min      2.3707
_cell_volume                     1367.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7028
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_correction_T_min  0.7912
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             603
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0045(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+1.5242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                3152
_reflns_number_total             4796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701551h.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202754
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
Mn1 Mn 0.5000 1.5000 1.0000 0.0319(3) Uani 1 2 d S . .
Cl1 Cl 0.70002(13) 1.42154(9) 0.90918(8) 0.0403(3) Uani 1 1 d . . .
Cl2' Cl 0.7129(8) 1.1225(4) 0.6167(3) 0.1381(18) Uani 0.55 1 d P . .
Cl2 Cl 0.6389(6) 1.1957(8) 0.5711(5) 0.158(3) Uani 0.45 1 d P . .
Cl3 Cl 0.7419(10) 1.3504(7) 0.6042(4) 0.177(3) Uani 0.55 1 d P . .
Cl3' Cl 0.8761(16) 1.3919(9) 0.6347(7) 0.280(8) Uani 0.45 1 d P . .
Cl4 Cl 1.0000(5) 1.2826(6) 0.6975(6) 0.168(2) Uani 0.60 1 d P . .
Cl4' Cl 0.9211(14) 1.1673(11) 0.6454(6) 0.191(5) Uani 0.40 1 d P . .
N1 N 0.3322(4) 1.3136(3) 0.9245(3) 0.0363(8) Uani 1 1 d . . .
N2 N 0.1753(4) 1.1556(3) 0.9311(2) 0.0349(8) Uani 1 1 d . . .
N5 N 0.4078(4) 1.5494(3) 0.8490(2) 0.0366(8) Uani 1 1 d . . .
N6 N 0.4075(4) 1.5493(3) 0.6894(2) 0.0388(9) Uani 1 1 d . . .
C1 C 0.2510(5) 1.2749(3) 0.9801(3) 0.0405(11) Uani 1 1 d . . .
H1A H 0.2458 1.3244 1.0467 0.049 Uiso 1 1 calc R . .
C2 C 0.3066(5) 1.2122(3) 0.8305(3) 0.0305(9) Uani 1 1 d . . .
C3 C 0.3595(5) 1.1978(4) 0.7408(3) 0.0384(10) Uani 1 1 d . . .
H3A H 0.4243 1.2624 0.7362 0.046 Uiso 1 1 calc R . .
C4 C 0.3134(6) 1.0861(4) 0.6598(3) 0.0529(13) Uani 1 1 d . . .
H4A H 0.3469 1.0752 0.5990 0.063 Uiso 1 1 calc R . .
C5 C 0.2170(6) 0.9872(4) 0.6655(4) 0.0607(15) Uani 1 1 d . . .
H5A H 0.1888 0.9122 0.6090 0.073 Uiso 1 1 calc R . .
C6 C 0.1635(6) 0.9998(4) 0.7535(3) 0.0498(12) Uani 1 1 d . . .
H6A H 0.0999 0.9350 0.7585 0.060 Uiso 1 1 calc R . .
C7 C 0.2093(5) 1.1133(3) 0.8338(3) 0.0325(9) Uani 1 1 d . . .
C8 C 0.0861(5) 1.0801(3) 0.9697(3) 0.0315(9) Uani 1 1 d . . .
C9 C -0.0751(5) 1.0618(3) 0.9434(3) 0.0314(9) Uani 1 1 d . . .
C10 C -0.1548(5) 1.1234(4) 0.8894(3) 0.0423(11) Uani 1 1 d . . .
H10A H -0.0982 1.1798 0.8707 0.051 Uiso 1 1 calc R . .
C11 C -0.3114(6) 1.1013(5) 0.8647(4) 0.0542(13) Uani 1 1 d . . .
H11A H -0.3614 1.1431 0.8298 0.065 Uiso 1 1 calc R . .
C12 C -0.3998(6) 1.0157(5) 0.8912(4) 0.0554(13) Uani 1 1 d . . .
H12A H -0.5078 1.0001 0.8717 0.066 Uiso 1 1 calc R . .
C13 C -0.3306(5) 0.9555(4) 0.9446(3) 0.0433(11) Uani 1 1 d . . .
H13A H -0.3912 0.9001 0.9623 0.052 Uiso 1 1 calc R . .
C14 C 0.1653(5) 1.0231(3) 1.0262(3) 0.0306(9) Uani 1 1 d . . .
C15 C 0.4754(5) 1.5237(4) 0.7717(3) 0.0376(10) Uani 1 1 d . . .
H15A H 0.5620 1.4909 0.7729 0.045 Uiso 1 1 calc R . .
C16 C 0.2832(5) 1.5943(4) 0.8151(3) 0.0407(11) Uani 1 1 d . . .
C17 C 0.1714(7) 1.6367(5) 0.8639(4) 0.0613(15) Uani 1 1 d . . .
H17A H 0.1713 1.6395 0.9310 0.074 Uiso 1 1 calc R . .
C18 C 0.0607(8) 1.6744(6) 0.8098(4) 0.0807(19) Uani 1 1 d . . .
H18A H -0.0158 1.7028 0.8411 0.097 Uiso 1 1 calc R . .
C19 C 0.0596(8) 1.6714(6) 0.7093(4) 0.0775(18) Uani 1 1 d . . .
H19A H -0.0184 1.6965 0.6748 0.093 Uiso 1 1 calc R . .
C20 C 0.1710(7) 1.6321(5) 0.6602(4) 0.0604(14) Uani 1 1 d . . .
H20A H 0.1723 1.6314 0.5939 0.072 Uiso 1 1 calc R . .
C21 C 0.2811(5) 1.5937(4) 0.7150(3) 0.0406(11) Uani 1 1 d . . .
C22 C 0.4530(5) 1.5248(4) 0.5927(3) 0.0361(10) Uani 1 1 d . . .
C23 C 0.5579(5) 1.6168(4) 0.5840(3) 0.0368(10) Uani 1 1 d . . .
C24 C 0.6171(6) 1.7351(4) 0.6649(3) 0.0512(12) Uani 1 1 d . . .
H24A H 0.5863 1.7539 0.7273 0.061 Uiso 1 1 calc R . .
C25 C 0.7177(6) 1.8211(4) 0.6522(4) 0.0586(14) Uani 1 1 d . . .
H25A H 0.7549 1.8980 0.7060 0.070 Uiso 1 1 calc R . .
C26 C 0.7664(6) 1.7954(4) 0.5590(4) 0.0571(13) Uani 1 1 d . . .
H26A H 0.8355 1.8556 0.5519 0.068 Uiso 1 1 calc R . .
C27 C 0.7140(5) 1.6840(4) 0.4793(3) 0.0449(11) Uani 1 1 d . . .
H27A H 0.7480 1.6684 0.4183 0.054 Uiso 1 1 calc R . .
C28 C 0.3925(5) 1.4092(4) 0.5117(3) 0.0363(10) Uani 1 1 d . . .
C29 C 0.8096(7) 1.2743(6) 0.6713(5) 0.0774(17) 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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
N1 Mn1 N1 180.000(1) 2_687 . ?
N1 Mn1 N5 92.39(12) 2_687 2_687 ?
N1 Mn1 N5 87.61(12) . 2_687 ?
N1 Mn1 N5 87.61(12) 2_687 . ?
N1 Mn1 N5 92.39(12) . . ?
N5 Mn1 N5 180.000(1) 2_687 . ?
N1 Mn1 Cl1 91.89(9) 2_687 2_687 ?
N1 Mn1 Cl1 88.11(9) . 2_687 ?
N5 Mn1 Cl1 86.14(8) 2_687 2_687 ?
N5 Mn1 Cl1 93.86(8) . 2_687 ?
N1 Mn1 Cl1 88.11(9) 2_687 . ?
N1 Mn1 Cl1 91.89(9) . . ?
N5 Mn1 Cl1 93.86(8) 2_687 . ?
N5 Mn1 Cl1 86.14(8) . . ?
Cl1 Mn1 Cl1 180.000(1) 2_687 . ?
Cl2 Cl2' C29 66.1(4) . . ?
Cl2 Cl2' Cl4' 111.8(5) . . ?
C29 Cl2' Cl4' 59.2(4) . . ?
Cl2' Cl2 C29 65.0(4) . . ?
Cl2' Cl2 Cl3 119.0(5) . . ?
C29 Cl2 Cl3 54.8(3) . . ?
Cl3' Cl3 C29 74.5(6) . . ?
Cl3' Cl3 Cl2 127.8(8) . . ?
C29 Cl3 Cl2 60.5(4) . . ?
Cl3 Cl3' C29 65.2(5) . . ?
Cl3 Cl3' Cl4 112.7(6) . . ?
C29 Cl3' Cl4 49.0(4) . . ?
Cl4' Cl4 C29 70.1(5) . . ?
Cl4' Cl4 Cl3' 107.6(5) . . ?
C29 Cl4 Cl3' 52.0(4) . . ?
Cl4 Cl4' C29 64.0(4) . . ?
Cl4 Cl4' Cl2' 122.2(6) . . ?
C29 Cl4' Cl2' 58.6(4) . . ?
C1 N1 C2 104.6(3) . . ?
C1 N1 Mn1 120.0(3) . . ?
C2 N1 Mn1 134.5(2) . . ?
C1 N2 C7 106.4(3) . . ?
C1 N2 C8 129.5(3) . . ?
C7 N2 C8 124.0(3) . . ?
C15 N5 C16 104.5(3) . . ?
C15 N5 Mn1 119.7(3) . . ?
C16 N5 Mn1 135.6(3) . . ?
C15 N6 C21 106.3(3) . . ?
C15 N6 C22 125.6(4) . . ?
C21 N6 C22 127.9(3) . . ?
N1 C1 N2 113.6(3) . . ?
N1 C1 H1A 123.2 . . ?
N2 C1 H1A 123.2 . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 N1 109.7(3) . . ?
C3 C2 N1 131.2(3) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 H3A 121.0 . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C7 C6 C5 116.4(4) . . ?
C7 C6 H6A 121.8 . . ?
C5 C6 H6A 121.8 . . ?
C6 C7 N2 130.6(4) . . ?
C6 C7 C2 123.7(4) . . ?
N2 C7 C2 105.7(3) . . ?
C9 C8 C14 123.5(3) . . ?
C9 C8 N2 118.4(4) . . ?
C14 C8 N2 118.0(4) . . ?
C8 C9 C10 123.3(4) . . ?
C8 C9 C14 118.2(4) . 2_577 ?
C10 C9 C14 118.4(4) . 2_577 ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 120.2(4) . 2_577 ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 2_577 . ?
C8 C14 C13 123.3(4) . 2_577 ?
C8 C14 C9 118.2(4) . 2_577 ?
C13 C14 C9 118.4(4) 2_577 2_577 ?
N5 C15 N6 114.0(4) . . ?
N5 C15 H15A 123.0 . . ?
N6 C15 H15A 123.0 . . ?
C17 C16 C21 119.4(4) . . ?
C17 C16 N5 130.9(4) . . ?
C21 C16 N5 109.7(4) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 H17A 121.1 . . ?
C16 C17 H17A 121.1 . . ?
C17 C18 C19 121.9(5) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C19 C20 C21 116.1(4) . . ?
C19 C20 H20A 121.9 . . ?
C21 C20 H20A 121.9 . . ?
C20 C21 N6 131.1(4) . . ?
C20 C21 C16 123.4(4) . . ?
N6 C21 C16 105.5(4) . . ?
C28 C22 C23 122.9(4) . . ?
C28 C22 N6 118.5(4) . . ?
C23 C22 N6 118.6(4) . . ?
C22 C23 C24 123.2(4) . . ?
C22 C23 C28 118.6(4) . 2_686 ?
C24 C23 C28 118.2(4) . 2_686 ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C28 120.6(4) . 2_686 ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 2_686 . ?
C22 C28 C27 122.8(4) . 2_686 ?
C22 C28 C23 118.5(4) . 2_686 ?
C27 C28 C23 118.7(4) 2_686 2_686 ?
Cl3 C29 Cl4 118.0(5) . . ?
Cl3 C29 Cl2' 112.8(5) . . ?
Cl4 C29 Cl2' 107.9(5) . . ?
Cl3 C29 Cl3' 40.3(5) . . ?
Cl4 C29 Cl3' 79.0(6) . . ?
Cl2' C29 Cl3' 140.9(5) . . ?
Cl3 C29 Cl4' 132.1(5) . . ?
Cl4 C29 Cl4' 45.9(4) . . ?
Cl2' C29 Cl4' 62.2(5) . . ?
Cl3' C29 Cl4' 110.9(8) . . ?
Cl3 C29 Cl2 64.6(5) . . ?
Cl4 C29 Cl2 140.5(5) . . ?
Cl2' C29 Cl2 48.9(4) . . ?
Cl3' C29 Cl2 101.1(6) . . ?
Cl4' C29 Cl2 100.7(6) . . ?
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
Mn1 N1 2.274(3) 2_687 ?
Mn1 N1 2.274(3) . ?
Mn1 N5 2.436(3) 2_687 ?
Mn1 N5 2.436(3) . ?
Mn1 Cl1 2.5113(11) 2_687 ?
Mn1 Cl1 2.5113(11) . ?
Cl2' Cl2 1.439(9) . ?
Cl2' C29 1.731(8) . ?
Cl2' Cl4' 1.795(13) . ?
Cl2 C29 1.745(9) . ?
Cl2 Cl3 1.811(10) . ?
Cl3 Cl3' 1.169(12) . ?
Cl3 C29 1.638(7) . ?
Cl3' C29 1.739(9) . ?
Cl3' Cl4 2.168(15) . ?
Cl4 Cl4' 1.331(12) . ?
Cl4 C29 1.666(8) . ?
Cl4' C29 1.742(9) . ?
N1 C1 1.315(5) . ?
N1 C2 1.399(5) . ?
N2 C1 1.359(5) . ?
N2 C7 1.389(5) . ?
N2 C8 1.435(5) . ?
N5 C15 1.308(5) . ?
N5 C16 1.399(5) . ?
N6 C15 1.362(5) . ?
N6 C21 1.386(6) . ?
N6 C22 1.434(5) . ?
C1 H1A 0.9300 . ?
C2 C7 1.391(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.365(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.403(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.375(6) . ?
C6 H6A 0.9300 . ?
C8 C9 1.392(6) . ?
C8 C14 1.395(5) . ?
C9 C10 1.419(6) . ?
C9 C14 1.442(5) 2_577 ?
C10 C11 1.348(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.405(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.356(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.424(6) 2_577 ?
C13 H13A 0.9300 . ?
C14 C13 1.424(6) 2_577 ?
C14 C9 1.442(5) 2_577 ?
C15 H15A 0.9300 . ?
C16 C17 1.384(7) . ?
C16 C21 1.398(5) . ?
C17 C18 1.373(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.396(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(6) . ?
C20 H20A 0.9300 . ?
C22 C28 1.401(6) . ?
C22 C23 1.401(6) . ?
C23 C24 1.421(6) . ?
C23 C28 1.440(6) 2_686 ?
C24 C25 1.355(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.402(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.355(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.422(6) 2_686 ?
C27 H27A 0.9300 . ?
C28 C27 1.422(6) 2_686 ?
C28 C23 1.440(6) 2_686 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl4' Cl2' Cl2 C29 -38.7(5) . . . . ?
C29 Cl2' Cl2 Cl3 10.1(4) . . . . ?
Cl4' Cl2' Cl2 Cl3 -28.6(7) . . . . ?
Cl2' Cl2 Cl3 Cl3' 23.1(11) . . . . ?
C29 Cl2 Cl3 Cl3' 34.3(9) . . . . ?
Cl2' Cl2 Cl3 C29 -11.2(5) . . . . ?
Cl2 Cl3 Cl3' C29 -30.6(8) . . . . ?
C29 Cl3 Cl3' Cl4 12.3(6) . . . . ?
Cl2 Cl3 Cl3' Cl4 -18.3(13) . . . . ?
Cl3 Cl3' Cl4 Cl4' 30.5(12) . . . . ?
C29 Cl3' Cl4 Cl4' 45.3(6) . . . . ?
Cl3 Cl3' Cl4 C29 -14.8(8) . . . . ?
Cl3' Cl4 Cl4' C29 -36.6(5) . . . . ?
C29 Cl4 Cl4' Cl2' -6.9(6) . . . . ?
Cl3' Cl4 Cl4' Cl2' -43.5(9) . . . . ?
Cl2 Cl2' Cl4' Cl4 48.9(8) . . . . ?
C29 Cl2' Cl4' Cl4 7.3(6) . . . . ?
Cl2 Cl2' Cl4' C29 41.7(5) . . . . ?
N1 Mn1 N1 C1 172(100) 2_687 . . . ?
N5 Mn1 N1 C1 45.7(3) 2_687 . . . ?
N5 Mn1 N1 C1 -134.3(3) . . . . ?
Cl1 Mn1 N1 C1 -40.5(3) 2_687 . . . ?
Cl1 Mn1 N1 C1 139.5(3) . . . . ?
N1 Mn1 N1 C2 5(100) 2_687 . . . ?
N5 Mn1 N1 C2 -121.6(4) 2_687 . . . ?
N5 Mn1 N1 C2 58.4(4) . . . . ?
Cl1 Mn1 N1 C2 152.2(4) 2_687 . . . ?
Cl1 Mn1 N1 C2 -27.8(4) . . . . ?
N1 Mn1 N5 C15 89.3(3) 2_687 . . . ?
N1 Mn1 N5 C15 -90.7(3) . . . . ?
N5 Mn1 N5 C15 60(100) 2_687 . . . ?
Cl1 Mn1 N5 C15 -179.0(3) 2_687 . . . ?
Cl1 Mn1 N5 C15 1.0(3) . . . . ?
N1 Mn1 N5 C16 -96.9(4) 2_687 . . . ?
N1 Mn1 N5 C16 83.1(4) . . . . ?
N5 Mn1 N5 C16 -126(100) 2_687 . . . ?
Cl1 Mn1 N5 C16 -5.2(4) 2_687 . . . ?
Cl1 Mn1 N5 C16 174.8(4) . . . . ?
C2 N1 C1 N2 0.8(5) . . . . ?
Mn1 N1 C1 N2 -169.9(3) . . . . ?
C7 N2 C1 N1 -0.7(5) . . . . ?
C8 N2 C1 N1 174.9(4) . . . . ?
C1 N1 C2 C7 -0.5(5) . . . . ?
Mn1 N1 C2 C7 168.1(3) . . . . ?
C1 N1 C2 C3 178.8(5) . . . . ?
Mn1 N1 C2 C3 -12.6(7) . . . . ?
C7 C2 C3 C4 -0.3(6) . . . . ?
N1 C2 C3 C4 -179.6(4) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C5 C6 C7 N2 179.5(5) . . . . ?
C5 C6 C7 C2 -1.2(7) . . . . ?
C1 N2 C7 C6 179.7(5) . . . . ?
C8 N2 C7 C6 3.8(7) . . . . ?
C1 N2 C7 C2 0.3(5) . . . . ?
C8 N2 C7 C2 -175.6(4) . . . . ?
C3 C2 C7 C6 1.2(7) . . . . ?
N1 C2 C7 C6 -179.3(4) . . . . ?
C3 C2 C7 N2 -179.3(4) . . . . ?
N1 C2 C7 N2 0.1(5) . . . . ?
C1 N2 C8 C9 97.6(5) . . . . ?
C7 N2 C8 C9 -87.5(5) . . . . ?
C1 N2 C8 C14 -86.4(5) . . . . ?
C7 N2 C8 C14 88.5(5) . . . . ?
C14 C8 C9 C10 177.6(4) . . . . ?
N2 C8 C9 C10 -6.6(6) . . . . ?
C14 C8 C9 C14 -1.6(6) . . . 2_577 ?
N2 C8 C9 C14 174.2(3) . . . 2_577 ?
C8 C9 C10 C11 179.3(4) . . . . ?
C14 C9 C10 C11 -1.5(6) 2_577 . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 C13 1.8(8) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . 2_577 ?
C9 C8 C14 C13 -178.4(4) . . . 2_577 ?
N2 C8 C14 C13 5.8(6) . . . 2_577 ?
C9 C8 C14 C9 1.6(6) . . . 2_577 ?
N2 C8 C14 C9 -174.2(3) . . . 2_577 ?
C16 N5 C15 N6 0.9(5) . . . . ?
Mn1 N5 C15 N6 176.4(3) . . . . ?
C21 N6 C15 N5 -1.4(5) . . . . ?
C22 N6 C15 N5 -176.8(4) . . . . ?
C15 N5 C16 C17 -179.5(5) . . . . ?
Mn1 N5 C16 C17 6.1(8) . . . . ?
C15 N5 C16 C21 0.0(5) . . . . ?
Mn1 N5 C16 C21 -174.4(3) . . . . ?
C21 C16 C17 C18 1.2(8) . . . . ?
N5 C16 C17 C18 -179.3(5) . . . . ?
C16 C17 C18 C19 -0.3(10) . . . . ?
C17 C18 C19 C20 -1.0(11) . . . . ?
C18 C19 C20 C21 1.4(9) . . . . ?
C19 C20 C21 N6 -180.0(5) . . . . ?
C19 C20 C21 C16 -0.5(8) . . . . ?
C15 N6 C21 C20 -179.2(5) . . . . ?
C22 N6 C21 C20 -3.9(8) . . . . ?
C15 N6 C21 C16 1.3(5) . . . . ?
C22 N6 C21 C16 176.5(4) . . . . ?
C17 C16 C21 C20 -0.9(7) . . . . ?
N5 C16 C21 C20 179.6(4) . . . . ?
C17 C16 C21 N6 178.8(4) . . . . ?
N5 C16 C21 N6 -0.8(5) . . . . ?
C15 N6 C22 C28 85.0(5) . . . . ?
C21 N6 C22 C28 -89.5(5) . . . . ?
C15 N6 C22 C23 -94.0(5) . . . . ?
C21 N6 C22 C23 91.6(5) . . . . ?
C28 C22 C23 C24 178.5(4) . . . . ?
N6 C22 C23 C24 -2.6(7) . . . . ?
C28 C22 C23 C28 -0.9(7) . . . 2_686 ?
N6 C22 C23 C28 178.0(4) . . . 2_686 ?
C22 C23 C24 C25 -179.6(5) . . . . ?
C28 C23 C24 C25 -0.2(7) 2_686 . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 C27 0.0(8) . . . . ?
C25 C26 C27 C28 0.4(8) . . . 2_686 ?
C23 C22 C28 C27 -180.0(4) . . . 2_686 ?
N6 C22 C28 C27 1.1(6) . . . 2_686 ?
C23 C22 C28 C23 0.9(7) . . . 2_686 ?
N6 C22 C28 C23 -178.0(4) . . . 2_686 ?
Cl3' Cl3 C29 Cl4 -16.8(10) . . . . ?
Cl2 Cl3 C29 Cl4 135.7(6) . . . . ?
Cl3' Cl3 C29 Cl2' -143.7(9) . . . . ?
Cl2 Cl3 C29 Cl2' 8.8(4) . . . . ?
Cl2 Cl3 C29 Cl3' 152.5(9) . . . . ?
Cl3' Cl3 C29 Cl4' -71.2(12) . . . . ?
Cl2 Cl3 C29 Cl4' 81.3(9) . . . . ?
Cl3' Cl3 C29 Cl2 -152.5(9) . . . . ?
Cl4' Cl4 C29 Cl3 -122.8(6) . . . . ?
Cl3' Cl4 C29 Cl3 11.0(6) . . . . ?
Cl4' Cl4 C29 Cl2' 6.3(6) . . . . ?
Cl3' Cl4 C29 Cl2' 140.2(6) . . . . ?
Cl4' Cl4 C29 Cl3' -133.8(6) . . . . ?
Cl3' Cl4 C29 Cl4' 133.8(6) . . . . ?
Cl4' Cl4 C29 Cl2 -39.6(9) . . . . ?
Cl3' Cl4 C29 Cl2 94.2(9) . . . . ?
Cl2 Cl2' C29 Cl3 -10.6(5) . . . . ?
Cl4' Cl2' C29 Cl3 126.9(6) . . . . ?
Cl2 Cl2' C29 Cl4 -142.6(5) . . . . ?
Cl4' Cl2' C29 Cl4 -5.1(4) . . . . ?
Cl2 Cl2' C29 Cl3' -48.0(12) . . . . ?
Cl4' Cl2' C29 Cl3' 89.5(12) . . . . ?
Cl2 Cl2' C29 Cl4' -137.5(5) . . . . ?
Cl4' Cl2' C29 Cl2 137.5(5) . . . . ?
Cl4 Cl3' C29 Cl3 -164.9(8) . . . . ?
Cl3 Cl3' C29 Cl4 164.9(8) . . . . ?
Cl3 Cl3' C29 Cl2' 60.0(14) . . . . ?
Cl4 Cl3' C29 Cl2' -104.9(10) . . . . ?
Cl3 Cl3' C29 Cl4' 131.2(8) . . . . ?
Cl4 Cl3' C29 Cl4' -33.7(5) . . . . ?
Cl3 Cl3' C29 Cl2 25.2(8) . . . . ?
Cl4 Cl3' C29 Cl2 -139.8(5) . . . . ?
Cl4 Cl4' C29 Cl3 90.3(9) . . . . ?
Cl2' Cl4' C29 Cl3 -96.5(9) . . . . ?
Cl2' Cl4' C29 Cl4 173.2(6) . . . . ?
Cl4 Cl4' C29 Cl2' -173.2(6) . . . . ?
Cl4 Cl4' C29 Cl3' 49.3(6) . . . . ?
Cl2' Cl4' C29 Cl3' -137.5(6) . . . . ?
Cl4 Cl4' C29 Cl2 155.6(6) . . . . ?
Cl2' Cl4' C29 Cl2 -31.2(4) . . . . ?
Cl2' Cl2 C29 Cl3 169.2(5) . . . . ?
Cl2' Cl2 C29 Cl4 65.3(8) . . . . ?
Cl3 Cl2 C29 Cl4 -103.9(9) . . . . ?
Cl3 Cl2 C29 Cl2' -169.2(5) . . . . ?
Cl2' Cl2 C29 Cl3' 151.4(7) . . . . ?
Cl3 Cl2 C29 Cl3' -17.7(6) . . . . ?
Cl2' Cl2 C29 Cl4' 37.5(5) . . . . ?
Cl3 Cl2 C29 Cl4' -131.7(6) . . . . ?
