#------------------------------------------------------------------------------
#$Date: 2016-02-05 02:43:40 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176110 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/71/7037168.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_7037168
loop_
_publ_author_name
'Yang, Wenxue'
'Zhao, Ke-Qing'
'Wang, Bi-Qin'
'Redshaw, Carl'
'Elsegood, Mark R. J.'
'Zhao, Jiang-Lin'
'Yamato, Takehiko'
_publ_section_title
;
 Manganese coordination chemistry of bis(imino)phenoxide derived [2 + 2]
 Schiff-base macrocyclic ligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              226
_journal_page_last               236
_journal_paper_doi               10.1039/c5dt03453a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C58 H60 Cl2 Mn2 N4 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C62 H66 Cl2 Mn2 N6 O4'
_chemical_formula_weight         1139.98
_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_method           SHELXL-2014/7
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                82.736(5)
_cell_angle_beta                 83.976(5)
_cell_angle_gamma                70.543(5)
_cell_formula_units_Z            1
_cell_length_a                   9.251(3)
_cell_length_b                   12.594(4)
_cell_length_c                   12.781(4)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.34
_cell_volume                     1389.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6897
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10273
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        23.999
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_min         1.562
_diffrn_source                   'Daresbury SRS station 9.8'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10, Sheldrick, G.M., (2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     253
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0836
_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)+(0.1647P)²+1.5828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3112
_reflns_number_total             4710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03453a2.cif
_cod_data_source_block           5.2MeCN
_cod_depositor_comments
'Adding full bibliography for 7037163--7037169.cif.'
_cod_database_code               7037168
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.89129(10) 0.42586(9) 0.28577(7) 0.0547(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0937(2) 0.27105(16) 0.35904(14) 0.0697(5) Uani 1 1 d . . . . .
O1 O 1.0024(5) 0.5164(4) 0.2201(3) 0.0639(13) Uani 1 1 d . . . . .
C1 C 0.9909(6) 0.6214(6) 0.2338(4) 0.0509(15) Uani 1 1 d . . . . .
C2 C 1.0573(7) 0.6805(7) 0.1527(4) 0.0617(19) Uani 1 1 d . . . . .
C3 C 1.0459(7) 0.7907(7) 0.1654(5) 0.0635(19) Uani 1 1 d . . . . .
H3 H 1.0866 0.8319 0.1095 0.076 Uiso 1 1 calc R U . . .
C4 C 0.9773(8) 0.8454(6) 0.2568(6) 0.0665(19) Uani 1 1 d D . . . .
C5 C 0.9151(8) 0.7859(5) 0.3355(5) 0.0616(17) Uani 1 1 d . . . . .
H5 H 0.8693 0.8201 0.3982 0.074 Uiso 1 1 calc R U . . .
C6 C 0.9174(6) 0.6737(5) 0.3254(4) 0.0460(13) Uani 1 1 d . . . . .
C7 C 0.989(2) 0.9637(10) 0.2794(14) 0.096(4) Uani 0.560(18) 1 d D U P A 1
C8 C 0.999(3) 1.0435(15) 0.1798(14) 0.118(6) Uani 0.560(18) 1 d D U P A 1
H8A H 1.0859 1.0053 0.1325 0.177 Uiso 0.560(18) 1 calc R U P A 1
H8B H 0.9034 1.0642 0.1436 0.177 Uiso 0.560(18) 1 calc R U P A 1
H8C H 1.0127 1.1119 0.1997 0.177 Uiso 0.560(18) 1 calc R U P A 1
C9 C 1.138(2) 0.9460(13) 0.336(2) 0.114(5) Uani 0.560(18) 1 d D U P A 1
H9A H 1.2280 0.9014 0.2948 0.171 Uiso 0.560(18) 1 calc R U P A 1
H9B H 1.1483 1.0197 0.3436 0.171 Uiso 0.560(18) 1 calc R U P A 1
H9C H 1.1318 0.9057 0.4067 0.171 Uiso 0.560(18) 1 calc R U P A 1
C10 C 0.851(3) 1.033(3) 0.3447(18) 0.105(6) Uani 0.560(18) 1 d D U P A 1
H10A H 0.8360 0.9878 0.4107 0.157 Uiso 0.560(18) 1 calc R U P A 1
H10B H 0.8683 1.1015 0.3607 0.157 Uiso 0.560(18) 1 calc R U P A 1
H10C H 0.7591 1.0538 0.3046 0.157 Uiso 0.560(18) 1 calc R U P A 1
C7X C 0.967(2) 0.9707(13) 0.2553(18) 0.114(6) Uani 0.440(18) 1 d D U P A 2
C8X C 0.884(3) 1.0325(19) 0.1586(17) 0.131(7) Uani 0.440(18) 1 d D U P A 2
H8D H 0.9436 1.0008 0.0952 0.197 Uiso 0.440(18) 1 calc R U P A 2
H8E H 0.7823 1.0239 0.1628 0.197 Uiso 0.440(18) 1 calc R U P A 2
H8F H 0.8733 1.1130 0.1550 0.197 Uiso 0.440(18) 1 calc R U P A 2
C9X C 1.136(2) 0.9668(17) 0.249(3) 0.120(6) Uani 0.440(18) 1 d D U P A 2
H9D H 1.1864 0.9404 0.1812 0.180 Uiso 0.440(18) 1 calc R U P A 2
H9E H 1.1398 1.0427 0.2541 0.180 Uiso 0.440(18) 1 calc R U P A 2
H9F H 1.1884 0.9148 0.3070 0.180 Uiso 0.440(18) 1 calc R U P A 2
C10X C 0.888(3) 1.011(3) 0.3584(19) 0.108(7) Uani 0.440(18) 1 d D U P A 2
H10D H 0.9497 0.9663 0.4165 0.162 Uiso 0.440(18) 1 calc R U P A 2
H10E H 0.8774 1.0910 0.3591 0.162 Uiso 0.440(18) 1 calc R U P A 2
H10F H 0.7864 1.0019 0.3670 0.162 Uiso 0.440(18) 1 calc R U P A 2
C11 C 0.8454(6) 0.6184(5) 0.4083(4) 0.0451(13) Uani 1 1 d . . . . .
H11 H 0.8049 0.6570 0.4696 0.054 Uiso 1 1 calc R U . . .
N1 N 0.8305(5) 0.5194(4) 0.4071(3) 0.0427(11) Uani 1 1 d . . . . .
C12 C 0.7528(6) 0.4710(5) 0.4910(4) 0.0425(12) Uani 1 1 d . . . . .
C13 C 0.7352(6) 0.4950(5) 0.5960(4) 0.0438(13) Uani 1 1 d . . . . .
H13 H 0.7753 0.5490 0.6162 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6591(7) 0.4396(5) 0.6702(4) 0.0480(14) Uani 1 1 d . . . . .
H14 H 0.6459 0.4567 0.7416 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6010(7) 0.3590(5) 0.6419(4) 0.0496(14) Uani 1 1 d . . . . .
H15 H 0.5494 0.3213 0.6941 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6183(7) 0.3337(5) 0.5387(4) 0.0496(14) Uani 1 1 d . . . . .
H16 H 0.5798 0.2781 0.5199 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6925(6) 0.3900(5) 0.4619(4) 0.0460(13) Uani 1 1 d . . . . .
N2 N 0.7199(5) 0.3716(4) 0.3526(3) 0.0449(11) Uani 1 1 d . . . . .
C18 C 0.6304(6) 0.3337(5) 0.3053(4) 0.0430(12) Uani 1 1 d . . . . .
H18 H 0.5524 0.3120 0.3478 0.052 Uiso 1 1 calc R U . . .
O2 O 0.8689(5) 0.3774(5) 0.1578(3) 0.0685(14) Uani 1 1 d . . . . .
C19 C 0.7584(6) 0.3462(6) 0.1260(4) 0.0503(14) Uani 1 1 d . . . . .
C20 C 0.6416(6) 0.3226(5) 0.1950(4) 0.0410(12) Uani 1 1 d . . . . .
C21 C 0.5270(6) 0.2902(5) 0.1526(4) 0.0446(13) Uani 1 1 d . . . . .
H21 H 0.4491 0.2731 0.1992 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5266(6) 0.2832(5) 0.0461(4) 0.0438(13) Uani 1 1 d . . . . .
C23 C 0.6427(7) 0.3095(5) -0.0204(4) 0.0493(14) Uani 1 1 d . . . . .
H23 H 0.6441 0.3045 -0.0941 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7556(7) 0.3425(7) 0.0158(4) 0.0589(18) Uani 1 1 d . . . . .
C25 C 0.4087(8) 0.2478(6) -0.0043(5) 0.0684(17) Uani 1 1 d D U . . .
C26 C 0.4929(11) 0.1449(8) -0.0660(7) 0.092(2) Uani 1 1 d D U . . .
H26A H 0.5647 0.1646 -0.1207 0.138 Uiso 1 1 calc R U . . .
H26B H 0.4178 0.1228 -0.0992 0.138 Uiso 1 1 calc R U . . .
H26C H 0.5498 0.0817 -0.0174 0.138 Uiso 1 1 calc R U . . .
C27 C 0.2956(11) 0.2138(10) 0.0812(6) 0.102(3) Uani 1 1 d D U . . .
H27A H 0.3537 0.1529 0.1313 0.154 Uiso 1 1 calc R U . . .
H27B H 0.2252 0.1876 0.0473 0.154 Uiso 1 1 calc R U . . .
H27C H 0.2366 0.2794 0.1190 0.154 Uiso 1 1 calc R U . . .
C28 C 0.3207(9) 0.3443(8) -0.0809(6) 0.090(2) Uani 1 1 d D U . . .
H28A H 0.2547 0.4066 -0.0413 0.135 Uiso 1 1 calc R U . . .
H28B H 0.2573 0.3178 -0.1213 0.135 Uiso 1 1 calc R U . . .
H28C H 0.3935 0.3709 -0.1295 0.135 Uiso 1 1 calc R U . . .
C29 C 0.8693(13) 0.3829(12) -0.0596(6) 0.129(5) Uani 1 1 d . . . . .
H29A H 0.8157 0.4622 -0.0866 0.155 Uiso 1 1 calc R U . . .
H29B H 0.9527 0.3842 -0.0177 0.155 Uiso 1 1 calc R U . . .
N3 N 0.4562(14) 0.1486(12) 0.4917(18) 0.234(8) Uani 1 1 d . U . . .
C30 C 0.441(3) 0.096(2) 0.413(2) 0.244(8) Uani 1 1 d . U . . .
C31 C 0.468(2) 0.007(2) 0.337(2) 0.272(10) Uani 1 1 d . U . . .
H31A H 0.3904 0.0338 0.2849 0.408 Uiso 1 1 calc R U . . .
H31B H 0.5705 -0.0074 0.3016 0.408 Uiso 1 1 calc R U . . .
H31C H 0.4601 -0.0630 0.3770 0.408 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0062 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1438 0.1517 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3323 0.6971 '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 Mn1 O2 92.54(19) . .
O1 Mn1 N1 90.49(19) . .
O2 Mn1 N1 156.4(2) . .
O1 Mn1 N2 162.9(2) . .
O2 Mn1 N2 89.29(18) . .
N1 Mn1 N2 81.26(19) . .
O1 Mn1 Cl1 100.01(17) . .
O2 Mn1 Cl1 102.82(18) . .
N1 Mn1 Cl1 99.64(14) . .
N2 Mn1 Cl1 96.19(14) . .
C1 O1 Mn1 130.1(4) . .
O1 C1 C2 117.1(5) . .
O1 C1 C6 122.7(5) . .
C2 C1 C6 120.2(6) . .
C3 C2 C1 117.9(6) . .
C3 C2 C29 126.6(7) . 2_765
C1 C2 C29 115.5(7) . 2_765
C2 C3 C4 123.9(6) . .
C2 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C5 C4 C3 117.3(7) . .
C5 C4 C7X 125.5(10) . .
C3 C4 C7X 117.0(9) . .
C5 C4 C7 118.6(9) . .
C3 C4 C7 123.6(8) . .
C4 C5 C6 121.6(6) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C1 C6 C11 122.3(6) . .
C1 C6 C5 119.1(5) . .
C11 C6 C5 118.7(5) . .
C10 C7 C8 103.8(14) . .
C10 C7 C9 109.0(15) . .
C8 C7 C9 105.1(13) . .
C10 C7 C4 113.2(18) . .
C8 C7 C4 114.3(13) . .
C9 C7 C4 110.8(11) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C10X C7X C8X 115.1(16) . .
C10X C7X C9X 109.9(16) . .
C8X C7X C9X 113.0(16) . .
C10X C7X C4 108(2) . .
C8X C7X C4 106.5(15) . .
C9X C7X C4 104.0(13) . .
C7X C8X H8D 109.5 . .
C7X C8X H8E 109.5 . .
H8D C8X H8E 109.5 . .
C7X C8X H8F 109.5 . .
H8D C8X H8F 109.5 . .
H8E C8X H8F 109.5 . .
C7X C9X H9D 109.5 . .
C7X C9X H9E 109.5 . .
H9D C9X H9E 109.5 . .
C7X C9X H9F 109.5 . .
H9D C9X H9F 109.5 . .
H9E C9X H9F 109.5 . .
C7X C10X H10D 109.5 . .
C7X C10X H10E 109.5 . .
H10D C10X H10E 109.5 . .
C7X C10X H10F 109.5 . .
H10D C10X H10F 109.5 . .
H10E C10X H10F 109.5 . .
N1 C11 C6 125.4(5) . .
N1 C11 H11 117.3 . .
C6 C11 H11 117.3 . .
C11 N1 C12 122.4(5) . .
C11 N1 Mn1 125.6(4) . .
C12 N1 Mn1 111.7(4) . .
C13 C12 N1 125.7(5) . .
C13 C12 C17 119.6(5) . .
N1 C12 C17 114.7(5) . .
C14 C13 C12 119.5(5) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C15 120.9(5) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 120.3(5) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 119.9(6) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C12 119.8(5) . .
C16 C17 N2 125.9(5) . .
C12 C17 N2 114.3(5) . .
C18 N2 C17 121.4(5) . .
C18 N2 Mn1 127.3(4) . .
C17 N2 Mn1 111.0(4) . .
N2 C18 C20 124.9(5) . .
N2 C18 H18 117.6 . .
C20 C18 H18 117.6 . .
C19 O2 Mn1 131.6(4) . .
O2 C19 C20 123.4(5) . .
O2 C19 C24 117.2(5) . .
C20 C19 C24 119.3(5) . .
C19 C20 C18 122.1(5) . .
C19 C20 C21 119.1(5) . .
C18 C20 C21 118.8(5) . .
C22 C21 C20 121.8(5) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C21 C22 C23 117.6(5) . .
C21 C22 C25 124.5(5) . .
C23 C22 C25 118.0(5) . .
C24 C23 C22 123.3(5) . .
C24 C23 H23 118.4 . .
C22 C23 H23 118.4 . .
C23 C24 C19 118.9(5) . .
C23 C24 C29 121.8(5) . .
C19 C24 C29 119.1(5) . .
C28 C25 C22 109.6(6) . .
C28 C25 C26 108.6(6) . .
C22 C25 C26 109.3(6) . .
C28 C25 C27 110.1(7) . .
C22 C25 C27 111.1(5) . .
C26 C25 C27 108.1(6) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C2 C29 C24 119.3(7) 2_765 .
C2 C29 H29A 107.5 2_765 .
C24 C29 H29A 107.5 . .
C2 C29 H29B 107.5 2_765 .
C24 C29 H29B 107.5 . .
H29A C29 H29B 107.0 . .
N3 C30 C31 161(3) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.849(4) .
Mn1 O2 1.871(4) .
Mn1 N1 1.986(4) .
Mn1 N2 2.000(5) .
Mn1 Cl1 2.379(2) .
O1 C1 1.323(8) .
C1 C2 1.407(9) .
C1 C6 1.413(8) .
C2 C3 1.385(11) .
C2 C29 1.492(11) 2_765
C3 C4 1.413(10) .
C3 H3 0.9500 .
C4 C5 1.372(9) .
C4 C7X 1.546(17) .
C4 C7 1.593(15) .
C5 C6 1.427(9) .
C5 H5 0.9500 .
C6 C11 1.423(8) .
C7 C10 1.519(13) .
C7 C8 1.532(14) .
C7 C9 1.565(17) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C7X C10X 1.498(14) .
C7X C8X 1.508(15) .
C7X C9X 1.540(17) .
C8X H8D 0.9800 .
C8X H8E 0.9800 .
C8X H8F 0.9800 .
C9X H9D 0.9800 .
C9X H9E 0.9800 .
C9X H9F 0.9800 .
C10X H10D 0.9800 .
C10X H10E 0.9800 .
C10X H10F 0.9800 .
C11 N1 1.302(8) .
C11 H11 0.9500 .
N1 C12 1.416(7) .
C12 C13 1.393(7) .
C12 C17 1.417(8) .
C13 C14 1.379(8) .
C13 H13 0.9500 .
C14 C15 1.396(9) .
C14 H14 0.9500 .
C15 C16 1.376(8) .
C15 H15 0.9500 .
C16 C17 1.394(8) .
C16 H16 0.9500 .
C17 N2 1.427(7) .
N2 C18 1.312(7) .
C18 C20 1.425(7) .
C18 H18 0.9500 .
O2 C19 1.326(7) .
C19 C20 1.408(8) .
C19 C24 1.418(8) .
C20 C21 1.431(8) .
C21 C22 1.376(8) .
C21 H21 0.9500 .
C22 C23 1.400(8) .
C22 C25 1.532(8) .
C23 C24 1.385(8) .
C23 H23 0.9500 .
C24 C29 1.521(9) .
C25 C28 1.518(10) .
C25 C26 1.538(9) .
C25 C27 1.554(9) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C2 1.492(11) 2_765
C29 H29A 0.9900 .
C29 H29B 0.9900 .
N3 C30 1.32(3) .
C30 C31 1.51(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
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
O2 Mn1 O1 C1 135.3(5) . .
N1 Mn1 O1 C1 -21.3(5) . .
N2 Mn1 O1 C1 39.5(9) . .
Cl1 Mn1 O1 C1 -121.2(5) . .
Mn1 O1 C1 C2 -161.5(4) . .
Mn1 O1 C1 C6 19.1(8) . .
O1 C1 C2 C3 179.7(5) . .
C6 C1 C2 C3 -0.9(8) . .
O1 C1 C2 C29 1.0(9) . 2_765
C6 C1 C2 C29 -179.6(7) . 2_765
C1 C2 C3 C4 2.7(9) . .
C29 C2 C3 C4 -178.7(8) 2_765 .
C2 C3 C4 C5 -1.9(10) . .
C2 C3 C4 C7X -176.9(11) . .
C2 C3 C4 C7 169.3(10) . .
C3 C4 C5 C6 -0.8(10) . .
C7X C4 C5 C6 173.7(12) . .
C7 C4 C5 C6 -172.5(9) . .
O1 C1 C6 C11 -2.2(8) . .
C2 C1 C6 C11 178.4(5) . .
O1 C1 C6 C5 177.8(5) . .
C2 C1 C6 C5 -1.6(8) . .
C4 C5 C6 C1 2.5(9) . .
C4 C5 C6 C11 -177.5(6) . .
C5 C4 C7 C10 -38.5(19) . .
C3 C4 C7 C10 150.3(14) . .
C5 C4 C7 C8 -157.2(13) . .
C3 C4 C7 C8 31.7(18) . .
C5 C4 C7 C9 84.3(15) . .
C3 C4 C7 C9 -86.8(14) . .
C5 C4 C7X C10X 4(2) . .
C3 C4 C7X C10X 179.0(15) . .
C5 C4 C7X C8X -119.4(15) . .
C3 C4 C7X C8X 55.1(16) . .
C5 C4 C7X C9X 121.0(16) . .
C3 C4 C7X C9X -64.5(16) . .
C1 C6 C11 N1 -4.4(9) . .
C5 C6 C11 N1 175.6(6) . .
C6 C11 N1 C12 -177.8(5) . .
C6 C11 N1 Mn1 -4.5(8) . .
C11 N1 C12 C13 -25.8(8) . .
Mn1 N1 C12 C13 160.0(4) . .
C11 N1 C12 C17 155.5(5) . .
Mn1 N1 C12 C17 -18.7(5) . .
N1 C12 C13 C14 -178.7(5) . .
C17 C12 C13 C14 -0.1(8) . .
C12 C13 C14 C15 0.8(8) . .
C13 C14 C15 C16 -0.4(8) . .
C14 C15 C16 C17 -0.8(8) . .
C15 C16 C17 C12 1.4(8) . .
C15 C16 C17 N2 179.3(5) . .
C13 C12 C17 C16 -1.0(8) . .
N1 C12 C17 C16 177.8(5) . .
C13 C12 C17 N2 -179.1(5) . .
N1 C12 C17 N2 -0.3(7) . .
C16 C17 N2 C18 26.8(8) . .
C12 C17 N2 C18 -155.3(5) . .
C16 C17 N2 Mn1 -159.0(5) . .
C12 C17 N2 Mn1 18.9(6) . .
C17 N2 C18 C20 174.2(5) . .
Mn1 N2 C18 C20 1.0(8) . .
O1 Mn1 O2 C19 -149.5(6) . .
N1 Mn1 O2 C19 -52.5(10) . .
N2 Mn1 O2 C19 13.4(7) . .
Cl1 Mn1 O2 C19 109.6(6) . .
Mn1 O2 C19 C20 -13.0(10) . .
Mn1 O2 C19 C24 163.8(5) . .
O2 C19 C20 C18 1.9(10) . .
C24 C19 C20 C18 -174.8(6) . .
O2 C19 C20 C21 179.6(6) . .
C24 C19 C20 C21 2.9(9) . .
N2 C18 C20 C19 3.7(9) . .
N2 C18 C20 C21 -174.1(5) . .
C19 C20 C21 C22 -1.0(9) . .
C18 C20 C21 C22 176.9(5) . .
C20 C21 C22 C23 -0.3(9) . .
C20 C21 C22 C25 179.3(6) . .
C21 C22 C23 C24 -0.4(10) . .
C25 C22 C23 C24 180.0(7) . .
C22 C23 C24 C19 2.3(11) . .
C22 C23 C24 C29 -173.1(8) . .
O2 C19 C24 C23 179.5(7) . .
C20 C19 C24 C23 -3.6(10) . .
O2 C19 C24 C29 -4.9(11) . .
C20 C19 C24 C29 172.1(8) . .
C21 C22 C25 C28 118.4(7) . .
C23 C22 C25 C28 -62.0(8) . .
C21 C22 C25 C26 -122.7(7) . .
C23 C22 C25 C26 56.9(8) . .
C21 C22 C25 C27 -3.5(10) . .
C23 C22 C25 C27 176.1(7) . .
C23 C24 C29 C2 -44.2(14) . 2_765
C19 C24 C29 C2 140.4(8) . 2_765
