#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/94/2239438.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2239438
loop_
_publ_author_name
'Butcher, Ray J.'
'Gultneh, Yilma'
'Yisgedu, T. B.'
_publ_section_title
;
 Bis[(2-methylbenzyl)bis(pyridin-2-ylmethyl-κN)amine-κN]manganese(II)
 bis(perchlorate)
;
_journal_coeditor_code           MW2117
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m100
_journal_page_last               m101
_journal_paper_doi               10.1107/S1600536814003055
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn (C20 H21 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C40 H42 Mn N6 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C40 H42 Cl2 Mn N6 O8'
_chemical_formula_weight         860.63
_chemical_name_systematic
'Bis[(2-methylbenzyl)bis(pyridin-2-ylmethyl-κN)amine-κN]manganese(II) bis(perchlorate)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 118.896(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.162(3)
_cell_length_b                   10.4755(11)
_cell_length_c                   19.391(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.98
_cell_volume                     4119.1(9)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4863
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.188
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XEMP; Siemens, 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4750
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0957P)²+3.6800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                3075
_reflns_number_total             4750
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            mw2117sup1.cf
_cod_data_source_block           I
_cod_database_code               2239438
_cod_database_fobs_code          2239438
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           .2013
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.5000 0.63686(7) 0.7500 0.0433(2) Uani d 1 A .
N N1 0.48410(13) 0.5017(3) 0.64439(16) 0.0464(6) Uani d 1 . .
N N1A 0.45745(14) 0.7660(3) 0.64777(16) 0.0494(7) Uani d 1 . .
N N1B 0.60038(14) 0.6010(3) 0.76090(17) 0.0514(7) Uani d 1 . .
C C1A 0.48177(18) 0.5908(4) 0.5841(2) 0.0516(8) Uani d 1 . .
H H1AA 0.4592 0.5495 0.5331 0.062 Uiso calc 1 . .
H H1AB 0.5265 0.6087 0.5951 0.062 Uiso calc 1 . .
C C2A 0.44771(16) 0.7155(3) 0.57984(19) 0.0491(8) Uani d 1 . .
C C3A 0.4120(2) 0.7793(4) 0.5091(2) 0.0662(11) Uani d 1 . .
H H3AA 0.4051 0.7424 0.4621 0.079 Uiso calc 1 . .
C C4A 0.3868(2) 0.8982(5) 0.5094(3) 0.0752(12) Uani d 1 . .
H H4AA 0.3632 0.9427 0.4625 0.090 Uiso calc 1 . .
C C5A 0.3967(2) 0.9508(4) 0.5788(3) 0.0699(11) Uani d 1 . .
H H5AA 0.3795 1.0307 0.5798 0.084 Uiso calc 1 . .
C C6A 0.4326(2) 0.8826(4) 0.6471(2) 0.0593(9) Uani d 1 . .
H H6AA 0.4399 0.9183 0.6946 0.071 Uiso calc 1 . .
C C1B 0.54401(18) 0.4219(4) 0.6743(2) 0.0567(9) Uani d 1 . .
H H1BA 0.5474 0.3871 0.6301 0.068 Uiso calc 1 . .
H H1BB 0.5401 0.3510 0.7040 0.068 Uiso calc 1 . .
C C2B 0.60584(17) 0.4959(4) 0.7263(2) 0.0544(9) Uani d 1 . .
C C3B 0.6657(2) 0.4520(5) 0.7378(3) 0.0777(13) Uani d 1 . .
H H3BA 0.6684 0.3778 0.7132 0.093 Uiso calc 1 . .
C C4B 0.7221(2) 0.5204(5) 0.7869(3) 0.0892(15) Uani d 1 . .
H H4BA 0.7634 0.4915 0.7968 0.107 Uiso calc 1 . .
C C5B 0.7161(2) 0.6304(5) 0.8202(3) 0.0777(13) Uani d 1 . .
H H5BA 0.7531 0.6788 0.8525 0.093 Uiso calc 1 . .
C C6B 0.65518(18) 0.6682(4) 0.8056(2) 0.0614(10) Uani d 1 . .
H H6BA 0.6513 0.7444 0.8277 0.074 Uiso calc 1 . .
C C1C 0.2892(19) 0.497(4) 0.478(2) 0.111(9) Uani d 0.508(15) A 1
H H1CA 0.2539 0.5172 0.4267 0.166 Uiso calc 0.508(15) A 1
H H1CB 0.3152 0.5719 0.5014 0.166 Uiso calc 0.508(15) A 1
H H1CC 0.2713 0.4667 0.5106 0.166 Uiso calc 0.508(15) A 1
C C2C 0.3326(8) 0.393(2) 0.4713(11) 0.064(3) Uani d 0.508(15) A 1
C C3C 0.3123(8) 0.334(3) 0.3998(12) 0.081(4) Uani d 0.508(15) A 1
H H3CA 0.2703 0.3510 0.3584 0.097 Uiso calc 0.508(15) A 1
C C4C 0.3534(15) 0.251(3) 0.3883(12) 0.076(5) Uani d 0.508(15) A 1
H H4CA 0.3454 0.2299 0.3378 0.092 Uiso calc 0.508(15) A 1
C C5C 0.4054(8) 0.200(2) 0.4526(13) 0.065(3) Uani d 0.508(15) A 1
H H5CA 0.4274 0.1298 0.4472 0.078 Uiso calc 0.508(15) A 1
C C6C 0.4260(7) 0.253(2) 0.5268(11) 0.054(2) Uani d 0.508(15) A 1
H H6CA 0.4635 0.2217 0.5702 0.064 Uiso calc 0.508(15) A 1
C C7C 0.3917(7) 0.352(2) 0.5365(10) 0.048(3) Uani d 0.508(15) A 1
C C8C 0.419(3) 0.422(7) 0.615(2) 0.056(6) Uani d 0.508(15) A 1
H H8CA 0.4270 0.3585 0.6554 0.067 Uiso calc 0.508(15) A 1
H H8CB 0.3852 0.4787 0.6127 0.067 Uiso calc 0.508(15) A 1
C C1CA 0.3018(19) 0.497(5) 0.465(2) 0.111(9) Uani d 0.492(15) A 2
H H1CD 0.2613 0.4931 0.4166 0.166 Uiso calc 0.492(15) A 2
H H1CE 0.3217 0.5797 0.4706 0.166 Uiso calc 0.492(15) A 2
H H1CF 0.2929 0.4840 0.5084 0.166 Uiso calc 0.492(15) A 2
C C2CA 0.3492(8) 0.393(2) 0.4668(12) 0.064(3) Uani d 0.492(15) A 2
C C3CA 0.3323(9) 0.324(3) 0.3997(12) 0.081(4) Uani d 0.492(15) A 2
H H3CB 0.2963 0.3503 0.3527 0.097 Uiso calc 0.492(15) A 2
C C4CA 0.3672(16) 0.217(3) 0.3998(13) 0.076(5) Uani d 0.492(15) A 2
H H4CB 0.3501 0.1608 0.3571 0.092 Uiso calc 0.492(15) A 2
C C5CA 0.4269(8) 0.194(2) 0.4635(14) 0.065(3) Uani d 0.492(15) A 2
H H5CB 0.4558 0.1361 0.4604 0.078 Uiso calc 0.492(15) A 2
C C6CA 0.4447(7) 0.260(2) 0.5337(12) 0.054(2) Uani d 0.492(15) A 2
H H6CB 0.4823 0.2354 0.5795 0.064 Uiso calc 0.492(15) A 2
C C7CA 0.4071(8) 0.360(2) 0.5357(11) 0.048(3) Uani d 0.492(15) A 2
C C8CA 0.425(3) 0.426(8) 0.614(2) 0.056(6) Uani d 0.492(15) A 2
H H8CC 0.3890 0.4802 0.6068 0.067 Uiso calc 0.492(15) A 2
H H8CD 0.4311 0.3614 0.6525 0.067 Uiso calc 0.492(15) A 2
Cl Cl1 0.61415(5) 0.08236(10) 0.72361(6) 0.0693(3) Uani d 1 B 2
O O1 0.63792(17) 0.1512(3) 0.68050(19) 0.0808(12) Uani d 0.768(4) C 1
O O2 0.65812(17) -0.0170(3) 0.7645(2) 0.0922(15) Uani d 0.768(4) C 1
O O3 0.55217(15) 0.0312(4) 0.6721(2) 0.166(3) Uani d 0.768(4) C 1
O O4 0.6088(3) 0.1638(3) 0.7776(2) 0.147(2) Uani d 0.768(4) C 1
O O1A 0.5534(3) 0.1107(10) 0.7195(6) 0.0808(12) Uani d 0.232(4) B 2
O O2A 0.6241(5) -0.0500(3) 0.7298(7) 0.0922(15) Uani d 0.232(4) B 2
O O3A 0.6141(5) 0.1268(11) 0.6554(4) 0.166(3) Uani d 0.232(4) B 2
O O4A 0.6649(4) 0.1423(10) 0.7898(4) 0.147(2) Uani d 0.232(4) B 2
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1A Mn1 N1A 2_656 . 104.11(15)
N1A Mn1 N1B 2_656 . 91.45(11)
N1A Mn1 N1B . . 100.32(11)
N1A Mn1 N1B 2_656 2_656 100.32(11)
N1A Mn1 N1B . 2_656 91.44(11)
N1B Mn1 N1B . 2_656 160.87(16)
N1A Mn1 N1 2_656 2_656 76.92(10)
N1A Mn1 N1 . 2_656 164.06(10)
N1B Mn1 N1 . 2_656 95.54(10)
N1B Mn1 N1 2_656 2_656 72.83(10)
N1A Mn1 N1 2_656 . 164.06(10)
N1A Mn1 N1 . . 76.92(10)
N1B Mn1 N1 . . 72.83(10)
N1B Mn1 N1 2_656 . 95.54(10)
N1 Mn1 N1 2_656 . 106.56(14)
C8CA N1 C1A . . 111(3)
C8CA N1 C1B . . 112(2)
C1A N1 C1B . . 109.7(3)
C1A N1 C8C . . 113(2)
C1B N1 C8C . . 113.2(18)
C8CA N1 Mn1 . . 114.1(17)
C1A N1 Mn1 . . 103.7(2)
C1B N1 Mn1 . . 105.9(2)
C8C N1 Mn1 . . 110.6(14)
C2A N1A C6A . . 118.9(3)
C2A N1A Mn1 . . 115.7(2)
C6A N1A Mn1 . . 124.7(2)
C2B N1B C6B . . 118.1(3)
C2B N1B Mn1 . . 115.8(2)
C6B N1B Mn1 . . 125.6(3)
N1 C1A C2A . . 114.2(3)
N1 C1A H1AA . . 108.7
C2A C1A H1AA . . 108.7
N1 C1A H1AB . . 108.7
C2A C1A H1AB . . 108.7
H1AA C1A H1AB . . 107.6
N1A C2A C3A . . 121.4(4)
N1A C2A C1A . . 117.1(3)
C3A C2A C1A . . 121.3(3)
C4A C3A C2A . . 119.0(4)
C4A C3A H3AA . . 120.5
C2A C3A H3AA . . 120.5
C5A C4A C3A . . 120.0(4)
C5A C4A H4AA . . 120.0
C3A C4A H4AA . . 120.0
C4A C5A C6A . . 118.3(4)
C4A C5A H5AA . . 120.9
C6A C5A H5AA . . 120.9
N1A C6A C5A . . 122.5(4)
N1A C6A H6AA . . 118.8
C5A C6A H6AA . . 118.8
N1 C1B C2B . . 112.3(3)
N1 C1B H1BA . . 109.1
C2B C1B H1BA . . 109.1
N1 C1B H1BB . . 109.1
C2B C1B H1BB . . 109.1
H1BA C1B H1BB . . 107.9
N1B C2B C3B . . 122.1(4)
N1B C2B C1B . . 118.2(3)
C3B C2B C1B . . 119.7(4)
C2B C3B C4B . . 118.8(4)
C2B C3B H3BA . . 120.6
C4B C3B H3BA . . 120.6
C5B C4B C3B . . 119.0(4)
C5B C4B H4BA . . 120.5
C3B C4B H4BA . . 120.5
C6B C5B C4B . . 118.8(4)
C6B C5B H5BA . . 120.6
C4B C5B H5BA . . 120.6
N1B C6B C5B . . 123.1(4)
N1B C6B H6BA . . 118.5
C5B C6B H6BA . . 118.5
C2C C1C H1CA . . 109.5
C2C C1C H1CB . . 109.5
H1CA C1C H1CB . . 109.5
C2C C1C H1CC . . 109.5
H1CA C1C H1CC . . 109.5
H1CB C1C H1CC . . 109.5
C3C C2C C7C . . 118.7(11)
C3C C2C C1C . . 119.1(13)
C7C C2C C1C . . 122.2(13)
C2C C3C C4C . . 121.1(12)
C2C C3C H3CA . . 119.4
C4C C3C H3CA . . 119.4
C5C C4C C3C . . 118.3(16)
C5C C4C H4CA . . 120.9
C3C C4C H4CA . . 120.9
C4C C5C C6C . . 120.1(13)
C4C C5C H5CA . . 120.0
C6C C5C H5CA . . 120.0
C7C C6C C5C . . 120.7(12)
C7C C6C H6CA . . 119.6
C5C C6C H6CA . . 119.6
C6C C7C C2C . . 118.8(11)
C6C C7C C8C . . 120.4(13)
C2C C7C C8C . . 120.6(14)
C7C C8C N1 . . 119(5)
C7C C8C H8CA . . 107.7
N1 C8C H8CA . . 107.7
C7C C8C H8CB . . 107.7
N1 C8C H8CB . . 107.7
H8CA C8C H8CB . . 107.1
C2CA C1CA H1CD . . 109.5
C2CA C1CA H1CE . . 109.5
H1CD C1CA H1CE . . 109.5
C2CA C1CA H1CF . . 109.5
H1CD C1CA H1CF . . 109.5
H1CE C1CA H1CF . . 109.5
C3CA C2CA C7CA . . 118.3(12)
C3CA C2CA C1CA . . 119.0(14)
C7CA C2CA C1CA . . 122.6(14)
C2CA C3CA C4CA . . 122.0(14)
C2CA C3CA H3CB . . 119.0
C4CA C3CA H3CB . . 119.0
C5CA C4CA C3CA . . 118.5(16)
C5CA C4CA H4CB . . 120.7
C3CA C4CA H4CB . . 120.7
C4CA C5CA C6CA . . 119.6(13)
C4CA C5CA H5CB . . 120.2
C6CA C5CA H5CB . . 120.2
C7CA C6CA C5CA . . 120.6(12)
C7CA C6CA H6CB . . 119.7
C5CA C6CA H6CB . . 119.7
C6CA C7CA C2CA . . 119.3(11)
C6CA C7CA C8CA . . 119.8(15)
C2CA C7CA C8CA . . 120.7(14)
N1 C8CA C7CA . . 114(6)
N1 C8CA H8CC . . 108.6
C7CA C8CA H8CC . . 108.6
N1 C8CA H8CD . . 108.6
C7CA C8CA H8CD . . 108.6
H8CC C8CA H8CD . . 109.0
O2A Cl1 O3A . . 109.53(9)
O2A Cl1 O4A . . 109.54(9)
O3A Cl1 O4A . . 109.50(9)
O2A Cl1 O1A . . 109.45(9)
O3A Cl1 O1A . . 109.42(9)
O4A Cl1 O1A . . 109.38(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 N1A 2_656 2.201(3)
Mn1 N1A . 2.201(3)
Mn1 N1B . 2.262(3)
Mn1 N1B 2_656 2.262(3)
Mn1 N1 2_656 2.367(3)
Mn1 N1 . 2.367(3)
N1 C8CA . 1.43(9)
N1 C1A . 1.476(4)
N1 C1B . 1.478(4)
N1 C8C . 1.57(9)
N1A C2A . 1.334(4)
N1A C6A . 1.347(5)
N1B C2B . 1.327(5)
N1B C6B . 1.340(5)
C1A C2A . 1.507(5)
C1A H1AA . 0.9700
C1A H1AB . 0.9700
C2A C3A . 1.384(5)
C3A C4A . 1.376(6)
C3A H3AA . 0.9300
C4A C5A . 1.367(6)
C4A H4AA . 0.9300
C5A C6A . 1.375(5)
C5A H5AA . 0.9300
C6A H6AA . 0.9300
C1B C2B . 1.507(5)
C1B H1BA . 0.9700
C1B H1BB . 0.9700
C2B C3B . 1.373(5)
C3B C4B . 1.387(6)
C3B H3BA . 0.9300
C4B C5B . 1.361(7)
C4B H4BA . 0.9300
C5B C6B . 1.358(6)
C5B H5BA . 0.9300
C6B H6BA . 0.9300
C1C C2C . 1.528(12)
C1C H1CA . 0.9600
C1C H1CB . 0.9600
C1C H1CC . 0.9600
C2C C3C . 1.376(12)
C2C C7C . 1.408(11)
C3C C4C . 1.390(15)
C3C H3CA . 0.9300
C4C C5C . 1.354(14)
C4C H4CA . 0.9300
C5C C6C . 1.396(11)
C5C H5CA . 0.9300
C6C C7C . 1.373(11)
C6C H6CA . 0.9300
C7C C8C . 1.526(12)
C8C H8CA . 0.9700
C8C H8CB . 0.9700
C1CA C2CA . 1.536(12)
C1CA H1CD . 0.9600
C1CA H1CE . 0.9600
C1CA H1CF . 0.9600
C2CA C3CA . 1.371(12)
C2CA C7CA . 1.406(11)
C3CA C4CA . 1.388(15)
C3CA H3CB . 0.9300
C4CA C5CA . 1.357(14)
C4CA H4CB . 0.9300
C5CA C6CA . 1.397(11)
C5CA H5CB . 0.9300
C6CA C7CA . 1.376(11)
C6CA H6CB . 0.9300
C7CA C8CA . 1.527(12)
C8CA H8CC . 0.9700
C8CA H8CD . 0.9700
Cl1 O2A . 1.401(2)
Cl1 O3A . 1.401(2)
Cl1 O4A . 1.402(2)
Cl1 O1A . 1.402(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3A H3AA O3A 5_666 0.93 2.51 3.106(5) 122
C6A H6AA Cl1 2_666 0.93 2.99 3.802(4) 146
C6A H6AA O1A 2_666 0.93 2.57 3.420(10) 152
C6A H6AA O2A 2_666 0.93 2.56 3.309(12) 138
C1B H1BB O4 . 0.97 2.49 3.266(5) 136
C1B H1BB O1A . 0.97 2.54 3.356(11) 142
C3B H3BA O1 . 0.93 2.47 3.300(6) 149
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
C8CA N1 C1A C2A 86.2(15)
C1B N1 C1A C2A -149.7(3)
C8C N1 C1A C2A 83.0(13)
Mn1 N1 C1A C2A -36.8(3)
C6A N1A C2A C3A -0.9(5)
Mn1 N1A C2A C3A 169.7(3)
C6A N1A C2A C1A 174.3(3)
Mn1 N1A C2A C1A -15.1(4)
N1 C1A C2A N1A 37.9(4)
N1 C1A C2A C3A -146.9(3)
N1A C2A C3A C4A 0.9(6)
C1A C2A C3A C4A -174.2(4)
C2A C3A C4A C5A -0.8(7)
C3A C4A C5A C6A 0.7(7)
C2A N1A C6A C5A 0.9(6)
Mn1 N1A C6A C5A -168.8(3)
C4A C5A C6A N1A -0.8(7)
C8CA N1 C1B C2B -164(3)
C1A N1 C1B C2B 72.3(4)
C8C N1 C1B C2B -160(2)
Mn1 N1 C1B C2B -39.1(3)
C6B N1B C2B C3B 3.0(6)
Mn1 N1B C2B C3B -170.1(3)
C6B N1B C2B C1B -178.5(3)
Mn1 N1B C2B C1B 8.5(4)
N1 C1B C2B N1B 22.8(5)
N1 C1B C2B C3B -158.6(4)
N1B C2B C3B C4B -0.4(7)
C1B C2B C3B C4B -178.9(4)
C2B C3B C4B C5B -1.8(8)
C3B C4B C5B C6B 1.3(8)
C2B N1B C6B C5B -3.5(6)
Mn1 N1B C6B C5B 168.8(3)
C4B C5B C6B N1B 1.3(7)
C7C C2C C3C C4C -10(4)
C1C C2C C3C C4C 172(4)
C2C C3C C4C C5C 18(5)
C3C C4C C5C C6C -15(5)
C4C C5C C6C C7C 4(4)
C5C C6C C7C C2C 4(3)
C5C C6C C7C C8C -172(5)
C3C C2C C7C C6C -2(3)
C1C C2C C7C C6C 176(3)
C3C C2C C7C C8C 175(5)
C1C C2C C7C C8C -7(6)
C6C C7C C8C N1 66(6)
C2C C7C C8C N1 -110(3)
C1A N1 C8C C7C 50(4)
C1B N1 C8C C7C -75(4)
Mn1 N1 C8C C7C 166(3)
C7CA C2CA C3CA C4CA 6(4)
C1CA C2CA C3CA C4CA -170(4)
C2CA C3CA C4CA C5CA -14(6)
C3CA C4CA C5CA C6CA 15(5)
C4CA C5CA C6CA C7CA -10(4)
C5CA C6CA C7CA C2CA 2(3)
C5CA C6CA C7CA C8CA 177(5)
C3CA C2CA C7CA C6CA 0(3)
C1CA C2CA C7CA C6CA 175(3)
C3CA C2CA C7CA C8CA -175(5)
C1CA C2CA C7CA C8CA 1(6)
C1A N1 C8CA C7CA 51(4)
C1B N1 C8CA C7CA -72(4)
Mn1 N1 C8CA C7CA 168(2)
C6CA C7CA C8CA N1 71(6)
C2CA C7CA C8CA N1 -114(3)
