#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/44/2224470.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_2224470
loop_
_publ_author_name
'Eltayeb, Naser Eltaher'
'Teoh, Siang Guan'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
'Adnan, Rohana'
_publ_section_title
Chlorido{4,4',6,6'-tetra-tert-butyl-2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato-κ⁴O,N,N',O'}manganese(III)
_journal_coeditor_code           TK2582
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1692
_journal_page_last               m1693
_journal_paper_doi               10.1107/S1600536809050314
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C36 H46 N2 O2) Cl]'
_chemical_formula_moiety         'C36 H46 Cl Mn N2 O2'
_chemical_formula_sum            'C36 H46 Cl Mn N2 O2'
_chemical_formula_weight         629.14
_chemical_name_systematic
;
Chlorido{4,4',6,6'-tetra-tert-butyl-2,2'-[o-
phenylenebis(nitrilomethylidyne)]diphenolato-
κ⁴O,N,N',O'}manganese(III)
;
_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                107.357(3)
_cell_angle_beta                 90.010(3)
_cell_angle_gamma                107.294(3)
_cell_formula_units_Z            4
_cell_length_a                   10.7650(6)
_cell_length_b                   16.8997(9)
_cell_length_c                   20.2324(11)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.12
_cell_volume                     3338.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       'φ and ω 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  0.000
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15265
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         15265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.049
_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)+(0.0506P)²+1.5837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.120
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                12633
_reflns_number_total             15265
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2582.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224470
_cod_database_fobs_code          2224470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1A 0.31388(4) 0.14087(2) 0.51808(2) 0.01188(10) Uani d . 1 . .
Cl Cl1A 0.18695(6) 0.14030(4) 0.42229(4) 0.01801(14) Uani d . 1 . .
O O1A 0.25814(18) 0.21411(11) 0.59235(10) 0.0164(4) Uani d . 1 . .
O O2A 0.47129(17) 0.22959(11) 0.52533(10) 0.0146(4) Uani d . 1 . .
N N1A 0.1949(2) 0.03602(13) 0.53648(12) 0.0132(5) Uani d . 1 . .
N N2A 0.3938(2) 0.05414(13) 0.46243(11) 0.0118(4) Uani d . 1 . .
C C1A 0.1616(2) 0.19866(17) 0.63162(14) 0.0135(5) Uani d . 1 . .
C C2A 0.1319(3) 0.26952(17) 0.67985(15) 0.0154(5) Uani d . 1 . .
C C3A 0.0328(3) 0.24975(18) 0.72168(15) 0.0175(6) Uani d . 1 . .
H H3A 0.0137 0.2962 0.7532 0.021 Uiso calc R 1 . .
C C4A -0.0414(3) 0.16473(18) 0.72024(14) 0.0158(6) Uani d . 1 . .
C C5A -0.0135(3) 0.09720(18) 0.67274(14) 0.0158(6) Uani d . 1 . .
H H5A -0.0608 0.0402 0.6697 0.019 Uiso calc R 1 . .
C C6A 0.0862(3) 0.11232(17) 0.62797(14) 0.0135(5) Uani d . 1 . .
C C7A 0.1090(2) 0.03709(17) 0.58203(14) 0.0151(5) Uani d . 1 . .
H H7A 0.0577 -0.0167 0.5847 0.018 Uiso calc R 1 . .
C C8A 0.2104(2) -0.04378(16) 0.49332(14) 0.0131(5) Uani d . 1 . .
C C9A 0.1259(2) -0.12690(17) 0.48770(14) 0.0153(5) Uani d . 1 . .
H H9A 0.0521 -0.1334 0.5120 0.018 Uiso calc R 1 . .
C C10A 0.1536(3) -0.19873(17) 0.44564(15) 0.0174(6) Uani d . 1 . .
H H10A 0.0984 -0.2542 0.4420 0.021 Uiso calc R 1 . .
C C11A 0.2627(3) -0.18983(17) 0.40853(15) 0.0173(6) Uani d . 1 . .
H H11A 0.2799 -0.2393 0.3804 0.021 Uiso calc R 1 . .
C C12A 0.3460(3) -0.10768(17) 0.41325(15) 0.0159(6) Uani d . 1 . .
H H12A 0.4196 -0.1018 0.3888 0.019 Uiso calc R 1 . .
C C13A 0.3184(2) -0.03402(16) 0.45504(13) 0.0118(5) Uani d . 1 . .
C C14A 0.4975(2) 0.07412(16) 0.42955(14) 0.0126(5) Uani d . 1 . .
H H14A 0.5198 0.0276 0.4000 0.015 Uiso calc R 1 . .
C C15A 0.5796(2) 0.15909(16) 0.43410(14) 0.0130(5) Uani d . 1 . .
C C16A 0.6860(2) 0.16599(17) 0.39256(14) 0.0131(5) Uani d . 1 . .
H H16A 0.6957 0.1155 0.3616 0.016 Uiso calc R 1 . .
C C17A 0.7752(3) 0.24511(17) 0.39671(14) 0.0143(5) Uani d . 1 . .
C C18A 0.7531(3) 0.31927(16) 0.44348(14) 0.0146(5) Uani d . 1 . .
H H18A 0.8103 0.3736 0.4454 0.018 Uiso calc R 1 . .
C C19A 0.6538(3) 0.31784(17) 0.48650(15) 0.0144(5) Uani d . 1 . .
C C20A 0.5635(2) 0.23477(16) 0.48243(14) 0.0126(5) Uani d . 1 . .
C C21A 0.2087(3) 0.36459(17) 0.68473(16) 0.0199(6) Uani d . 1 . .
C C22A 0.1602(3) 0.42991(19) 0.74011(19) 0.0332(8) Uani d . 1 . .
H H22A 0.1746 0.4238 0.7849 0.050 Uiso calc R 1 . .
H H22B 0.0685 0.4186 0.7293 0.050 Uiso calc R 1 . .
H H22C 0.2072 0.4882 0.7408 0.050 Uiso calc R 1 . .
C C23A 0.3546(3) 0.38322(18) 0.70484(16) 0.0235(6) Uani d . 1 . .
H H23A 0.3881 0.3444 0.6700 0.035 Uiso calc R 1 . .
H H23B 0.3654 0.3744 0.7489 0.035 Uiso calc R 1 . .
H H23C 0.4015 0.4425 0.7081 0.035 Uiso calc R 1 . .
C C24A 0.1903(3) 0.38074(18) 0.61482(17) 0.0240(6) Uani d . 1 . .
H H24A 0.2134 0.3379 0.5782 0.036 Uiso calc R 1 . .
H H24B 0.2455 0.4380 0.6171 0.036 Uiso calc R 1 . .
H H24C 0.1007 0.3764 0.6056 0.036 Uiso calc R 1 . .
C C25A -0.1421(3) 0.14974(19) 0.77303(15) 0.0195(6) Uani d . 1 . .
C C26A -0.0728(3) 0.1542(3) 0.83987(17) 0.0341(4) Uani d . 1 . .
H H26A -0.0281 0.1111 0.8301 0.051 Uiso calc R 1 . .
H H26B -0.1357 0.1430 0.8722 0.051 Uiso calc R 1 . .
H H26C -0.0107 0.2112 0.8596 0.051 Uiso calc R 1 . .
C C27A -0.2465(3) 0.0606(2) 0.7452(2) 0.0350(8) Uani d . 1 . .
H H27A -0.2066 0.0155 0.7392 0.053 Uiso calc R 1 . .
H H27B -0.2874 0.0553 0.7012 0.053 Uiso calc R 1 . .
H H27C -0.3111 0.0551 0.7776 0.053 Uiso calc R 1 . .
C C28A -0.2122(3) 0.2194(2) 0.78932(19) 0.0300(7) Uani d . 1 . .
H H28A -0.1500 0.2758 0.8112 0.045 Uiso calc R 1 . .
H H28B -0.2779 0.2068 0.8201 0.045 Uiso calc R 1 . .
H H28C -0.2527 0.2190 0.7469 0.045 Uiso calc R 1 . .
C C29A 0.6423(3) 0.40175(17) 0.53913(15) 0.0171(6) Uani d . 1 . .
C C30A 0.7391(3) 0.48344(18) 0.52845(19) 0.0313(8) Uani d . 1 . .
H H30A 0.7257 0.5347 0.5599 0.047 Uiso calc R 1 . .
H H30B 0.7251 0.4829 0.4814 0.047 Uiso calc R 1 . .
H H30C 0.8269 0.4838 0.5373 0.047 Uiso calc R 1 . .
C C31A 0.5041(3) 0.40935(17) 0.53201(15) 0.0194(6) Uani d . 1 . .
H H31A 0.4993 0.4615 0.5663 0.029 Uiso calc R 1 . .
H H31B 0.4410 0.3595 0.5390 0.029 Uiso calc R 1 . .
H H31C 0.4858 0.4118 0.4863 0.029 Uiso calc R 1 . .
C C32A 0.6727(3) 0.40166(19) 0.61313(16) 0.0235(7) Uani d . 1 . .
H H32A 0.6656 0.4540 0.6461 0.035 Uiso calc R 1 . .
H H32B 0.7599 0.3990 0.6184 0.035 Uiso calc R 1 . .
H H32C 0.6116 0.3519 0.6213 0.035 Uiso calc R 1 . .
C C33A 0.8967(3) 0.25655(17) 0.35688(15) 0.0168(6) Uani d . 1 . .
C C34A 0.8929(3) 0.3135(2) 0.30992(17) 0.0341(4) Uani d . 1 . .
H H34A 0.8874 0.3690 0.3381 0.051 Uiso calc R 1 . .
H H34B 0.8180 0.2848 0.2762 0.051 Uiso calc R 1 . .
H H34C 0.9710 0.3221 0.2864 0.051 Uiso calc R 1 . .
C C35A 0.9076(3) 0.16952(18) 0.31127(16) 0.0210(6) Uani d . 1 . .
H H35A 0.9085 0.1330 0.3395 0.031 Uiso calc R 1 . .
H H35B 0.9870 0.1794 0.2890 0.031 Uiso calc R 1 . .
H H35C 0.8342 0.1414 0.2765 0.031 Uiso calc R 1 . .
C C36A 1.0181(3) 0.30190(18) 0.40908(16) 0.0225(6) Uani d . 1 . .
H H36A 1.0228 0.2660 0.4373 0.034 Uiso calc R 1 . .
H H36B 1.0131 0.3571 0.4382 0.034 Uiso calc R 1 . .
H H36C 1.0947 0.3112 0.3845 0.034 Uiso calc R 1 . .
Mn Mn1B 0.81404(4) 0.14792(2) 0.05624(2) 0.01257(10) Uani d . 1 . .
Cl Cl1B 0.67345(6) 0.13879(4) 0.14576(4) 0.01833(14) Uani d . 1 . .
O O1B 0.96506(17) 0.24070(11) 0.09672(10) 0.0159(4) Uani d . 1 . .
O O2B 0.75671(18) 0.21918(12) 0.01644(10) 0.0179(4) Uani d . 1 . .
N N1B 0.8995(2) 0.06442(14) 0.07023(12) 0.0134(5) Uani d . 1 . .
N N2B 0.7023(2) 0.04165(13) -0.01512(12) 0.0137(5) Uani d . 1 . .
C C1B 1.0666(3) 0.24648(17) 0.13647(14) 0.0137(5) Uani d . 1 . .
C C2B 1.1640(3) 0.32922(17) 0.16545(14) 0.0149(6) Uani d . 1 . .
C C3B 1.2674(3) 0.33187(17) 0.20758(14) 0.0160(6) Uani d . 1 . .
H H3B 1.3296 0.3859 0.2281 0.019 Uiso calc R 1 . .
C C4B 1.2860(3) 0.25854(17) 0.22202(14) 0.0145(5) Uani d . 1 . .
C C5B 1.1941(3) 0.18003(17) 0.19211(14) 0.0148(5) Uani d . 1 . .
H H5B 1.2032 0.1306 0.2002 0.018 Uiso calc R 1 . .
C C6B 1.0843(2) 0.17193(17) 0.14869(14) 0.0135(5) Uani d . 1 . .
C C7B 1.0020(3) 0.08618(17) 0.11369(14) 0.0146(5) Uani d . 1 . .
H H7B 1.0235 0.0408 0.1228 0.018 Uiso calc R 1 . .
C C8B 0.8300(2) -0.02452(16) 0.03402(14) 0.0139(5) Uani d . 1 . .
C C9B 0.8616(3) -0.09657(17) 0.03990(15) 0.0160(6) Uani d . 1 . .
H H9B 0.9347 -0.0886 0.0686 0.019 Uiso calc R 1 . .
C C10B 0.7843(3) -0.17947(17) 0.00308(14) 0.0169(6) Uani d . 1 . .
H H10B 0.8062 -0.2274 0.0066 0.020 Uiso calc R 1 . .
C C11B 0.6740(3) -0.19231(17) -0.03922(15) 0.0170(6) Uani d . 1 . .
H H11B 0.6207 -0.2486 -0.0625 0.020 Uiso calc R 1 . .
C C12B 0.6431(3) -0.12087(17) -0.04682(14) 0.0161(6) Uani d . 1 . .
H H12B 0.5700 -0.1293 -0.0757 0.019 Uiso calc R 1 . .
C C13B 0.7222(3) -0.03696(17) -0.01096(14) 0.0148(5) Uani d . 1 . .
C C14B 0.6164(2) 0.04058(17) -0.06111(14) 0.0135(5) Uani d . 1 . .
H H14B 0.5681 -0.0137 -0.0911 0.016 Uiso calc R 1 . .
C C15B 0.5893(3) 0.11481(17) -0.06973(14) 0.0146(5) Uani d . 1 . .
C C16B 0.4907(3) 0.09798(17) -0.12289(14) 0.0156(5) Uani d . 1 . .
H H16B 0.4466 0.0406 -0.1490 0.019 Uiso calc R 1 . .
C C17B 0.4587(3) 0.16487(18) -0.13671(14) 0.0161(6) Uani d . 1 . .
C C18B 0.5239(3) 0.25035(17) -0.09345(14) 0.0157(6) Uani d . 1 . .
H H18B 0.5009 0.2958 -0.1015 0.019 Uiso calc R 1 . .
C C19B 0.6198(3) 0.27152(17) -0.03982(15) 0.0147(5) Uani d . 1 . .
C C20B 0.6577(2) 0.20141(17) -0.02949(14) 0.0149(5) Uani d . 1 . .
C C21B 1.1547(3) 0.41047(17) 0.14861(15) 0.0170(6) Uani d . 1 . .
C C22B 1.2720(3) 0.49113(17) 0.18278(16) 0.0246(7) Uani d . 1 . .
H H22D 1.3508 0.4805 0.1659 0.037 Uiso calc R 1 . .
H H22E 1.2770 0.5032 0.2323 0.037 Uiso calc R 1 . .
H H22F 1.2619 0.5403 0.1715 0.037 Uiso calc R 1 . .
C C23B 1.0298(3) 0.43111(19) 0.17463(17) 0.0238(6) Uani d . 1 . .
H H23D 1.0337 0.4440 0.2243 0.036 Uiso calc R 1 . .
H H23E 0.9548 0.3816 0.1533 0.036 Uiso calc R 1 . .
H H23F 1.0232 0.4806 0.1625 0.036 Uiso calc R 1 . .
C C24B 1.1539(3) 0.39474(17) 0.07001(15) 0.0186(6) Uani d . 1 . .
H H24D 1.2350 0.3863 0.0550 0.028 Uiso calc R 1 . .
H H24E 1.1436 0.4443 0.0595 0.028 Uiso calc R 1 . .
H H24F 1.0827 0.3437 0.0463 0.028 Uiso calc R 1 . .
C C25B 1.4080(3) 0.27108(17) 0.26781(15) 0.0162(6) Uani d . 1 . .
C C26B 1.4039(3) 0.3293(2) 0.34077(17) 0.0341(4) Uani d . 1 . .
H H26D 1.3305 0.3007 0.3612 0.051 Uiso calc R 1 . .
H H26E 1.3954 0.3834 0.3385 0.051 Uiso calc R 1 . .
H H26F 1.4832 0.3406 0.3687 0.051 Uiso calc R 1 . .
C C27B 1.5314(3) 0.31503(19) 0.23714(16) 0.0218(6) Uani d . 1 . .
H H27D 1.5355 0.2780 0.1914 0.033 Uiso calc R 1 . .
H H27E 1.6078 0.3244 0.2665 0.033 Uiso calc R 1 . .
H H27F 1.5275 0.3700 0.2345 0.033 Uiso calc R 1 . .
C C28B 1.4175(3) 0.18426(18) 0.27298(16) 0.0197(6) Uani d . 1 . .
H H28D 1.4199 0.1464 0.2273 0.030 Uiso calc R 1 . .
H H28E 1.3427 0.1572 0.2934 0.030 Uiso calc R 1 . .
H H28F 1.4957 0.1949 0.3015 0.030 Uiso calc R 1 . .
C C29B 0.6846(3) 0.36594(17) 0.00566(16) 0.0170(6) Uani d . 1 . .
C C30B 0.6189(3) 0.42843(18) -0.01036(17) 0.0229(6) Uani d . 1 . .
H H30D 0.5277 0.4100 -0.0038 0.034 Uiso calc R 1 . .
H H30E 0.6284 0.4278 -0.0577 0.034 Uiso calc R 1 . .
H H30F 0.6595 0.4865 0.0204 0.034 Uiso calc R 1 . .
C C31B 0.8295(3) 0.39528(18) -0.00812(17) 0.0241(7) Uani d . 1 . .
H H31D 0.8718 0.3561 0.0003 0.036 Uiso calc R 1 . .
H H31E 0.8719 0.4532 0.0224 0.036 Uiso calc R 1 . .
H H31F 0.8351 0.3948 -0.0556 0.036 Uiso calc R 1 . .
C C32B 0.6733(3) 0.37385(18) 0.08280(16) 0.0227(6) Uani d . 1 . .
H H32D 0.5829 0.3605 0.0915 0.034 Uiso calc R 1 . .
H H32E 0.7201 0.4323 0.1109 0.034 Uiso calc R 1 . .
H H32F 0.7097 0.3337 0.0943 0.034 Uiso calc R 1 . .
C C33B 0.3620(3) 0.15007(19) -0.19793(15) 0.0201(6) Uani d . 1 . .
C C34B 0.4377(3) 0.1670(3) -0.25857(17) 0.0341(4) Uani d . 1 . .
H H34D 0.4892 0.1282 -0.2718 0.051 Uiso calc R 1 . .
H H34E 0.4942 0.2263 -0.2448 0.051 Uiso calc R 1 . .
H H34F 0.3775 0.1573 -0.2973 0.051 Uiso calc R 1 . .
C C35B 0.2673(4) 0.0572(2) -0.2201(2) 0.0399(9) Uani d . 1 . .
H H35D 0.3149 0.0165 -0.2367 0.060 Uiso calc R 1 . .
H H35E 0.2042 0.0506 -0.2565 0.060 Uiso calc R 1 . .
H H35F 0.2231 0.0462 -0.1810 0.060 Uiso calc R 1 . .
C C36B 0.2804(3) 0.2125(2) -0.17889(17) 0.0254(7) Uani d . 1 . .
H H36D 0.2182 0.2000 -0.2175 0.038 Uiso calc R 1 . .
H H36E 0.3368 0.2716 -0.1679 0.038 Uiso calc R 1 . .
H H36F 0.2349 0.2051 -0.1393 0.038 Uiso calc R 1 . .
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
_geom_angle_publ_flag
O1A Mn1A O2A . . 90.39(8) ?
O1A Mn1A N2A . . 162.68(9) ?
O2A Mn1A N2A . . 89.72(8) ?
O1A Mn1A N1A . . 90.80(9) ?
O2A Mn1A N1A . . 155.86(9) ?
N2A Mn1A N1A . . 82.16(9) ?
O1A Mn1A Cl1A . . 101.53(6) ?
O2A Mn1A Cl1A . . 104.82(6) ?
N2A Mn1A Cl1A . . 95.17(7) ?
N1A Mn1A Cl1A . . 98.55(7) ?
C1A O1A Mn1A . . 132.19(17) ?
C20A O2A Mn1A . . 129.94(16) ?
C7A N1A C8A . . 121.7(2) ?
C7A N1A Mn1A . . 125.27(18) ?
C8A N1A Mn1A . . 113.01(17) ?
C14A N2A C13A . . 122.8(2) ?
C14A N2A Mn1A . . 123.68(17) ?
C13A N2A Mn1A . . 113.18(16) ?
O1A C1A C2A . . 119.8(2) ?
O1A C1A C6A . . 121.9(2) ?
C2A C1A C6A . . 118.3(2) ?
C3A C2A C1A . . 117.5(2) ?
C3A C2A C21A . . 122.1(2) ?
C1A C2A C21A . . 120.4(2) ?
C2A C3A C4A . . 125.3(3) ?
C2A C3A H3A . . 117.3 ?
C4A C3A H3A . . 117.3 ?
C5A C4A C3A . . 116.6(3) ?
C5A C4A C25A . . 122.0(3) ?
C3A C4A C25A . . 121.3(2) ?
C4A C5A C6A . . 121.3(3) ?
C4A C5A H5A . . 119.3 ?
C6A C5A H5A . . 119.3 ?
C5A C6A C7A . . 116.4(2) ?
C5A C6A C1A . . 121.0(2) ?
C7A C6A C1A . . 122.6(3) ?
N1A C7A C6A . . 126.5(3) ?
N1A C7A H7A . . 116.8 ?
C6A C7A H7A . . 116.8 ?
C13A C8A C9A . . 120.5(2) ?
C13A C8A N1A . . 114.9(2) ?
C9A C8A N1A . . 124.5(2) ?
C10A C9A C8A . . 118.9(3) ?
C10A C9A H9A . . 120.6 ?
C8A C9A H9A . . 120.6 ?
C9A C10A C11A . . 121.1(2) ?
C9A C10A H10A . . 119.5 ?
C11A C10A H10A . . 119.5 ?
C12A C11A C10A . . 120.4(2) ?
C12A C11A H11A . . 119.8 ?
C10A C11A H11A . . 119.8 ?
C11A C12A C13A . . 119.3(3) ?
C11A C12A H12A . . 120.3 ?
C13A C12A H12A . . 120.3 ?
C8A C13A C12A . . 119.8(2) ?
C8A C13A N2A . . 115.4(2) ?
C12A C13A N2A . . 124.8(2) ?
N2A C14A C15A . . 127.1(2) ?
N2A C14A H14A . . 116.5 ?
C15A C14A H14A . . 116.5 ?
C20A C15A C16A . . 120.3(2) ?
C20A C15A C14A . . 121.7(2) ?
C16A C15A C14A . . 117.8(2) ?
C17A C16A C15A . . 121.9(2) ?
C17A C16A H16A . . 119.1 ?
C15A C16A H16A . . 119.1 ?
C16A C17A C18A . . 116.2(2) ?
C16A C17A C33A . . 124.4(2) ?
C18A C17A C33A . . 119.4(2) ?
C19A C18A C17A . . 125.4(2) ?
C19A C18A H18A . . 117.3 ?
C17A C18A H18A . . 117.3 ?
C18A C19A C20A . . 117.6(2) ?
C18A C19A C29A . . 121.7(2) ?
C20A C19A C29A . . 120.6(2) ?
O2A C20A C15A . . 121.5(2) ?
O2A C20A C19A . . 119.8(2) ?
C15A C20A C19A . . 118.6(2) ?
C22A C21A C23A . . 107.9(2) ?
C22A C21A C24A . . 107.2(2) ?
C23A C21A C24A . . 110.0(3) ?
C22A C21A C2A . . 111.3(2) ?
C23A C21A C2A . . 110.0(2) ?
C24A C21A C2A . . 110.5(2) ?
C21A C22A H22A . . 109.5 ?
C21A C22A H22B . . 109.5 ?
H22A C22A H22B . . 109.5 ?
C21A C22A H22C . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C21A C23A H23A . . 109.5 ?
C21A C23A H23B . . 109.5 ?
H23A C23A H23B . . 109.5 ?
C21A C23A H23C . . 109.5 ?
H23A C23A H23C . . 109.5 ?
H23B C23A H23C . . 109.5 ?
C21A C24A H24A . . 109.5 ?
C21A C24A H24B . . 109.5 ?
H24A C24A H24B . . 109.5 ?
C21A C24A H24C . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
C26A C25A C27A . . 108.5(3) ?
C26A C25A C28A . . 108.9(3) ?
C27A C25A C28A . . 107.5(2) ?
C26A C25A C4A . . 109.4(2) ?
C27A C25A C4A . . 111.6(2) ?
C28A C25A C4A . . 110.9(2) ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C25A C27A H27A . . 109.5 ?
C25A C27A H27B . . 109.5 ?
H27A C27A H27B . . 109.5 ?
C25A C27A H27C . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
C25A C28A H28A . . 109.5 ?
C25A C28A H28B . . 109.5 ?
H28A C28A H28B . . 109.5 ?
C25A C28A H28C . . 109.5 ?
H28A C28A H28C . . 109.5 ?
H28B C28A H28C . . 109.5 ?
C32A C29A C30A . . 108.2(2) ?
C32A C29A C19A . . 109.4(2) ?
C30A C29A C19A . . 111.4(2) ?
C32A C29A C31A . . 109.1(2) ?
C30A C29A C31A . . 107.3(2) ?
C19A C29A C31A . . 111.4(2) ?
C29A C30A H30A . . 109.5 ?
C29A C30A H30B . . 109.5 ?
H30A C30A H30B . . 109.5 ?
C29A C30A H30C . . 109.5 ?
H30A C30A H30C . . 109.5 ?
H30B C30A H30C . . 109.5 ?
C29A C31A H31A . . 109.5 ?
C29A C31A H31B . . 109.5 ?
H31A C31A H31B . . 109.5 ?
C29A C31A H31C . . 109.5 ?
H31A C31A H31C . . 109.5 ?
H31B C31A H31C . . 109.5 ?
C29A C32A H32A . . 109.5 ?
C29A C32A H32B . . 109.5 ?
H32A C32A H32B . . 109.5 ?
C29A C32A H32C . . 109.5 ?
H32A C32A H32C . . 109.5 ?
H32B C32A H32C . . 109.5 ?
C35A C33A C36A . . 108.3(2) ?
C35A C33A C17A . . 112.1(2) ?
C36A C33A C17A . . 108.9(2) ?
C35A C33A C34A . . 108.5(3) ?
C36A C33A C34A . . 109.0(2) ?
C17A C33A C34A . . 110.0(2) ?
C33A C34A H34A . . 109.5 ?
C33A C34A H34B . . 109.5 ?
H34A C34A H34B . . 109.5 ?
C33A C34A H34C . . 109.5 ?
H34A C34A H34C . . 109.5 ?
H34B C34A H34C . . 109.5 ?
C33A C35A H35A . . 109.5 ?
C33A C35A H35B . . 109.5 ?
H35A C35A H35B . . 109.5 ?
C33A C35A H35C . . 109.5 ?
H35A C35A H35C . . 109.5 ?
H35B C35A H35C . . 109.5 ?
C33A C36A H36A . . 109.5 ?
C33A C36A H36B . . 109.5 ?
H36A C36A H36B . . 109.5 ?
C33A C36A H36C . . 109.5 ?
H36A C36A H36C . . 109.5 ?
H36B C36A H36C . . 109.5 ?
O1B Mn1B O2B . . 89.77(8) ?
O1B Mn1B N2B . . 157.14(9) ?
O2B Mn1B N2B . . 91.08(8) ?
O1B Mn1B N1B . . 90.30(8) ?
O2B Mn1B N1B . . 161.87(9) ?
N2B Mn1B N1B . . 81.95(9) ?
O1B Mn1B Cl1B . . 106.37(7) ?
O2B Mn1B Cl1B . . 101.50(7) ?
N2B Mn1B Cl1B . . 95.83(7) ?
N1B Mn1B Cl1B . . 95.87(7) ?
C1B O1B Mn1B . . 131.46(16) ?
C20B O2B Mn1B . . 131.52(17) ?
C7B N1B C8B . . 121.7(2) ?
C7B N1B Mn1B . . 124.13(18) ?
C8B N1B Mn1B . . 113.81(16) ?
C14B N2B C13B . . 121.8(2) ?
C14B N2B Mn1B . . 124.98(17) ?
C13B N2B Mn1B . . 113.23(17) ?
O1B C1B C6B . . 121.7(2) ?
O1B C1B C2B . . 119.1(2) ?
C6B C1B C2B . . 119.1(2) ?
C3B C2B C1B . . 116.8(2) ?
C3B C2B C21B . . 122.3(2) ?
C1B C2B C21B . . 120.9(2) ?
C2B C3B C4B . . 125.2(2) ?
C2B C3B H3B . . 117.4 ?
C4B C3B H3B . . 117.4 ?
C5B C4B C3B . . 116.9(2) ?
C5B C4B C25B . . 123.7(2) ?
C3B C4B C25B . . 119.3(2) ?
C4B C5B C6B . . 121.3(2) ?
C4B C5B H5B . . 119.3 ?
C6B C5B H5B . . 119.3 ?
C7B C6B C1B . . 122.2(2) ?
C7B C6B C5B . . 117.0(2) ?
C1B C6B C5B . . 120.6(2) ?
N1B C7B C6B . . 126.7(2) ?
N1B C7B H7B . . 116.6 ?
C6B C7B H7B . . 116.6 ?
C9B C8B C13B . . 119.8(2) ?
C9B C8B N1B . . 125.6(2) ?
C13B C8B N1B . . 114.6(2) ?
C10B C9B C8B . . 119.8(2) ?
C10B C9B H9B . . 120.1 ?
C8B C9B H9B . . 120.1 ?
C9B C10B C11B . . 120.7(2) ?
C9B C10B H10B . . 119.6 ?
C11B C10B H10B . . 119.6 ?
C10B C11B C12B . . 120.0(2) ?
C10B C11B H11B . . 120.0 ?
C12B C11B H11B . . 120.0 ?
C13B C12B C11B . . 119.6(3) ?
C13B C12B H12B . . 120.2 ?
C11B C12B H12B . . 120.2 ?
C12B C13B C8B . . 120.0(2) ?
C12B C13B N2B . . 125.1(2) ?
C8B C13B N2B . . 114.9(2) ?
N2B C14B C15B . . 126.2(2) ?
N2B C14B H14B . . 116.9 ?
C15B C14B H14B . . 116.9 ?
C20B C15B C16B . . 120.4(2) ?
C20B C15B C14B . . 123.2(2) ?
C16B C15B C14B . . 116.4(2) ?
C17B C16B C15B . . 121.3(2) ?
C17B C16B H16B . . 119.4 ?
C15B C16B H16B . . 119.4 ?
C16B C17B C18B . . 117.1(2) ?
C16B C17B C33B . . 122.9(2) ?
C18B C17B C33B . . 120.0(2) ?
C19B C18B C17B . . 124.7(2) ?
C19B C18B H18B . . 117.7 ?
C17B C18B H18B . . 117.7 ?
C18B C19B C20B . . 117.2(2) ?
C18B C19B C29B . . 121.6(2) ?
C20B C19B C29B . . 121.3(2) ?
O2B C20B C15B . . 121.5(2) ?
O2B C20B C19B . . 119.3(2) ?
C15B C20B C19B . . 119.2(2) ?
C22B C21B C24B . . 106.5(2) ?
C22B C21B C2B . . 112.2(2) ?
C24B C21B C2B . . 109.8(2) ?
C22B C21B C23B . . 108.0(2) ?
C24B C21B C23B . . 110.2(2) ?
C2B C21B C23B . . 110.0(2) ?
C21B C22B H22D . . 109.5 ?
C21B C22B H22E . . 109.5 ?
H22D C22B H22E . . 109.5 ?
C21B C22B H22F . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
C21B C23B H23D . . 109.5 ?
C21B C23B H23E . . 109.5 ?
H23D C23B H23E . . 109.5 ?
C21B C23B H23F . . 109.5 ?
H23D C23B H23F . . 109.5 ?
H23E C23B H23F . . 109.5 ?
C21B C24B H24D . . 109.5 ?
C21B C24B H24E . . 109.5 ?
H24D C24B H24E . . 109.5 ?
C21B C24B H24F . . 109.5 ?
H24D C24B H24F . . 109.5 ?
H24E C24B H24F . . 109.5 ?
C26B C25B C4B . . 109.3(2) ?
C26B C25B C28B . . 108.2(2) ?
C4B C25B C28B . . 112.1(2) ?
C26B C25B C27B . . 109.1(2) ?
C4B C25B C27B . . 109.4(2) ?
C28B C25B C27B . . 108.6(2) ?
C25B C26B H26D . . 109.5 ?
C25B C26B H26E . . 109.5 ?
H26D C26B H26E . . 109.5 ?
C25B C26B H26F . . 109.5 ?
H26D C26B H26F . . 109.5 ?
H26E C26B H26F . . 109.5 ?
C25B C27B H27D . . 109.5 ?
C25B C27B H27E . . 109.5 ?
H27D C27B H27E . . 109.5 ?
C25B C27B H27F . . 109.5 ?
H27D C27B H27F . . 109.5 ?
H27E C27B H27F . . 109.5 ?
C25B C28B H28D . . 109.5 ?
C25B C28B H28E . . 109.5 ?
H28D C28B H28E . . 109.5 ?
C25B C28B H28F . . 109.5 ?
H28D C28B H28F . . 109.5 ?
H28E C28B H28F . . 109.5 ?
C19B C29B C32B . . 110.3(2) ?
C19B C29B C30B . . 111.8(2) ?
C32B C29B C30B . . 107.0(2) ?
C19B C29B C31B . . 109.2(2) ?
C32B C29B C31B . . 110.3(2) ?
C30B C29B C31B . . 108.1(2) ?
C29B C30B H30D . . 109.5 ?
C29B C30B H30E . . 109.5 ?
H30D C30B H30E . . 109.5 ?
C29B C30B H30F . . 109.5 ?
H30D C30B H30F . . 109.5 ?
H30E C30B H30F . . 109.5 ?
C29B C31B H31D . . 109.5 ?
C29B C31B H31E . . 109.5 ?
H31D C31B H31E . . 109.5 ?
C29B C31B H31F . . 109.5 ?
H31D C31B H31F . . 109.5 ?
H31E C31B H31F . . 109.5 ?
C29B C32B H32D . . 109.5 ?
C29B C32B H32E . . 109.5 ?
H32D C32B H32E . . 109.5 ?
C29B C32B H32F . . 109.5 ?
H32D C32B H32F . . 109.5 ?
H32E C32B H32F . . 109.5 ?
C34B C33B C35B . . 110.1(3) ?
C34B C33B C17B . . 109.1(2) ?
C35B C33B C17B . . 110.9(2) ?
C34B C33B C36B . . 107.8(3) ?
C35B C33B C36B . . 107.4(3) ?
C17B C33B C36B . . 111.4(2) ?
C33B C34B H34D . . 109.5 ?
C33B C34B H34E . . 109.5 ?
H34D C34B H34E . . 109.5 ?
C33B C34B H34F . . 109.5 ?
H34D C34B H34F . . 109.5 ?
H34E C34B H34F . . 109.5 ?
C33B C35B H35D . . 109.5 ?
C33B C35B H35E . . 109.5 ?
H35D C35B H35E . . 109.5 ?
C33B C35B H35F . . 109.5 ?
H35D C35B H35F . . 109.5 ?
H35E C35B H35F . . 109.5 ?
C33B C36B H36D . . 109.5 ?
C33B C36B H36E . . 109.5 ?
H36D C36B H36E . . 109.5 ?
C33B C36B H36F . . 109.5 ?
H36D C36B H36F . . 109.5 ?
H36E C36B H36F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1A O1A . 1.8660(19) ?
Mn1A O2A . 1.8706(18) ?
Mn1A N2A . 1.980(2) ?
Mn1A N1A . 1.991(2) ?
Mn1A Cl1A . 2.3671(8) ?
O1A C1A . 1.320(3) ?
O2A C20A . 1.319(3) ?
N1A C7A . 1.305(4) ?
N1A C8A . 1.429(3) ?
N2A C14A . 1.309(3) ?
N2A C13A . 1.431(3) ?
C1A C2A . 1.421(4) ?
C1A C6A . 1.423(4) ?
C2A C3A . 1.387(4) ?
C2A C21A . 1.546(4) ?
C3A C4A . 1.413(4) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.366(4) ?
C4A C25A . 1.542(4) ?
C5A C6A . 1.419(4) ?
C5A H5A . 0.9300 ?
C6A C7A . 1.422(4) ?
C7A H7A . 0.9300 ?
C8A C13A . 1.393(4) ?
C8A C9A . 1.400(3) ?
C9A C10A . 1.373(4) ?
C9A H9A . 0.9300 ?
C10A C11A . 1.388(4) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.387(4) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.395(4) ?
C12A H12A . 0.9300 ?
C14A C15A . 1.421(3) ?
C14A H14A . 0.9300 ?
C15A C20A . 1.417(3) ?
C15A C16A . 1.418(4) ?
C16A C17A . 1.373(4) ?
C16A H16A . 0.9300 ?
C17A C18A . 1.411(4) ?
C17A C33A . 1.531(4) ?
C18A C19A . 1.378(4) ?
C18A H18A . 0.9300 ?
C19A C20A . 1.429(4) ?
C19A C29A . 1.537(4) ?
C21A C22A . 1.533(4) ?
C21A C23A . 1.537(4) ?
C21A C24A . 1.541(4) ?
C22A H22A . 0.9600 ?
C22A H22B . 0.9600 ?
C22A H22C . 0.9600 ?
C23A H23A . 0.9600 ?
C23A H23B . 0.9600 ?
C23A H23C . 0.9600 ?
C24A H24A . 0.9600 ?
C24A H24B . 0.9600 ?
C24A H24C . 0.9600 ?
C25A C26A . 1.515(4) ?
C25A C27A . 1.529(4) ?
C25A C28A . 1.536(4) ?
C26A H26A . 0.9600 ?
C26A H26B . 0.9600 ?
C26A H26C . 0.9600 ?
C27A H27A . 0.9600 ?
C27A H27B . 0.9600 ?
C27A H27C . 0.9600 ?
C28A H28A . 0.9600 ?
C28A H28B . 0.9600 ?
C28A H28C . 0.9600 ?
C29A C32A . 1.533(4) ?
C29A C30A . 1.537(4) ?
C29A C31A . 1.542(4) ?
C30A H30A . 0.9600 ?
C30A H30B . 0.9600 ?
C30A H30C . 0.9600 ?
C31A H31A . 0.9600 ?
C31A H31B . 0.9600 ?
C31A H31C . 0.9600 ?
C32A H32A . 0.9600 ?
C32A H32B . 0.9600 ?
C32A H32C . 0.9600 ?
C33A C35A . 1.523(4) ?
C33A C36A . 1.527(4) ?
C33A C34A . 1.550(4) ?
C34A H34A . 0.9600 ?
C34A H34B . 0.9600 ?
C34A H34C . 0.9600 ?
C35A H35A . 0.9600 ?
C35A H35B . 0.9600 ?
C35A H35C . 0.9600 ?
C36A H36A . 0.9600 ?
C36A H36B . 0.9600 ?
C36A H36C . 0.9600 ?
Mn1B O1B . 1.8682(18) ?
Mn1B O2B . 1.8710(19) ?
Mn1B N2B . 1.981(2) ?
Mn1B N1B . 1.982(2) ?
Mn1B Cl1B . 2.3714(8) ?
O1B C1B . 1.319(3) ?
O2B C20B . 1.316(3) ?
N1B C7B . 1.300(3) ?
N1B C8B . 1.425(3) ?
N2B C14B . 1.305(3) ?
N2B C13B . 1.433(3) ?
C1B C6B . 1.419(4) ?
C1B C2B . 1.427(4) ?
C2B C3B . 1.383(4) ?
C2B C21B . 1.540(4) ?
C3B C4B . 1.423(4) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.358(4) ?
C4B C25B . 1.532(4) ?
C5B C6B . 1.421(4) ?
C5B H5B . 0.9300 ?
C6B C7B . 1.418(4) ?
C7B H7B . 0.9300 ?
C8B C9B . 1.395(4) ?
C8B C13B . 1.400(4) ?
C9B C10B . 1.376(4) ?
C9B H9B . 0.9300 ?
C10B C11B . 1.387(4) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.393(4) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.389(4) ?
C12B H12B . 0.9300 ?
C14B C15B . 1.427(4) ?
C14B H14B . 0.9300 ?
C15B C20B . 1.412(4) ?
C15B C16B . 1.415(4) ?
C16B C17B . 1.376(4) ?
C16B H16B . 0.9300 ?
C17B C18B . 1.410(4) ?
C17B C33B . 1.530(4) ?
C18B C19B . 1.385(4) ?
C18B H18B . 0.9300 ?
C19B C20B . 1.431(4) ?
C19B C29B . 1.530(4) ?
C21B C22B . 1.531(4) ?
C21B C24B . 1.532(4) ?
C21B C23B . 1.542(4) ?
C22B H22D . 0.9600 ?
C22B H22E . 0.9600 ?
C22B H22F . 0.9600 ?
C23B H23D . 0.9600 ?
C23B H23E . 0.9600 ?
C23B H23F . 0.9600 ?
C24B H24D . 0.9600 ?
C24B H24E . 0.9600 ?
C24B H24F . 0.9600 ?
C25B C26B . 1.519(4) ?
C25B C28B . 1.535(4) ?
C25B C27B . 1.546(4) ?
C26B H26D . 0.9600 ?
C26B H26E . 0.9600 ?
C26B H26F . 0.9600 ?
C27B H27D . 0.9600 ?
C27B H27E . 0.9600 ?
C27B H27F . 0.9600 ?
C28B H28D . 0.9600 ?
C28B H28E . 0.9600 ?
C28B H28F . 0.9600 ?
C29B C32B . 1.534(4) ?
C29B C30B . 1.539(4) ?
C29B C31B . 1.543(4) ?
C30B H30D . 0.9600 ?
C30B H30E . 0.9600 ?
C30B H30F . 0.9600 ?
C31B H31D . 0.9600 ?
C31B H31E . 0.9600 ?
C31B H31F . 0.9600 ?
C32B H32D . 0.9600 ?
C32B H32E . 0.9600 ?
C32B H32F . 0.9600 ?
C33B C34B . 1.524(4) ?
C33B C35B . 1.527(4) ?
C33B C36B . 1.531(4) ?
C34B H34D . 0.9600 ?
C34B H34E . 0.9600 ?
C34B H34F . 0.9600 ?
C35B H35D . 0.9600 ?
C35B H35E . 0.9600 ?
C35B H35F . 0.9600 ?
C36B H36D . 0.9600 ?
C36B H36E . 0.9600 ?
C36B H36F . 0.9600 ?
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
_geom_hbond_publ_flag
C7A H7A Cl1A 2_556 0.93 2.81 3.648(3) 151 yes
C23A H23A O1A . 0.96 2.32 2.963(4) 124 yes
C24A H24A O1A . 0.96 2.38 3.021(4) 124 yes
C31A H31B O2A . 0.96 2.25 2.914(3) 125 yes
C32A H32C O2A . 0.96 2.46 3.079(4) 122 yes
C14B H14B Cl1B 2_655 0.93 2.79 3.624(3) 150 yes
C23B H23E O1B . 0.96 2.35 2.994(4) 124 yes
C24B H24F O1B . 0.96 2.33 2.982(4) 125 yes
C31B H31D O2B . 0.96 2.40 3.035(4) 124 yes
C32B H32F O2B . 0.96 2.29 2.957(4) 126 yes
C28A H28B Cg1 1_456 0.96 2.70 3.658(4) 174 y
C36B H36D Cg2 1_554 0.96 2.64 3.597(4) 174 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2A Mn1A O1A C1A . . . . -165.9(2) ?
N2A Mn1A O1A C1A . . . . -75.6(4) ?
N1A Mn1A O1A C1A . . . . -10.0(2) ?
Cl1A Mn1A O1A C1A . . . . 88.9(2) ?
O1A Mn1A O2A C20A . . . . -168.5(2) ?
N2A Mn1A O2A C20A . . . . 28.8(2) ?
N1A Mn1A O2A C20A . . . . 98.7(3) ?
Cl1A Mn1A O2A C20A . . . . -66.5(2) ?
O1A Mn1A N1A C7A . . . . 6.3(2) ?
O2A Mn1A N1A C7A . . . . 99.0(3) ?
N2A Mn1A N1A C7A . . . . 170.4(2) ?
Cl1A Mn1A N1A C7A . . . . -95.5(2) ?
O1A Mn1A N1A C8A . . . . -174.62(17) ?
O2A Mn1A N1A C8A . . . . -81.9(3) ?
N2A Mn1A N1A C8A . . . . -10.50(17) ?
Cl1A Mn1A N1A C8A . . . . 83.59(16) ?
O1A Mn1A N2A C14A . . . . -110.8(3) ?
O2A Mn1A N2A C14A . . . . -20.4(2) ?
N1A Mn1A N2A C14A . . . . -177.6(2) ?
Cl1A Mn1A N2A C14A . . . . 84.4(2) ?
O1A Mn1A N2A C13A . . . . 75.9(3) ?
O2A Mn1A N2A C13A . . . . 166.31(17) ?
N1A Mn1A N2A C13A . . . . 9.11(17) ?
Cl1A Mn1A N2A C13A . . . . -88.84(16) ?
Mn1A O1A C1A C2A . . . . -172.34(18) ?
Mn1A O1A C1A C6A . . . . 8.5(4) ?
O1A C1A C2A C3A . . . . -177.7(2) ?
C6A C1A C2A C3A . . . . 1.6(4) ?
O1A C1A C2A C21A . . . . 2.2(4) ?
C6A C1A C2A C21A . . . . -178.5(2) ?
C1A C2A C3A C4A . . . . -0.1(4) ?
C21A C2A C3A C4A . . . . -180.0(3) ?
C2A C3A C4A C5A . . . . -1.1(4) ?
C2A C3A C4A C25A . . . . 175.0(3) ?
C3A C4A C5A C6A . . . . 0.8(4) ?
C25A C4A C5A C6A . . . . -175.3(2) ?
C4A C5A C6A C7A . . . . 178.2(2) ?
C4A C5A C6A C1A . . . . 0.7(4) ?
O1A C1A C6A C5A . . . . 177.3(2) ?
C2A C1A C6A C5A . . . . -1.9(4) ?
O1A C1A C6A C7A . . . . -0.1(4) ?
C2A C1A C6A C7A . . . . -179.3(2) ?
C8A N1A C7A C6A . . . . 179.3(2) ?
Mn1A N1A C7A C6A . . . . -1.6(4) ?
C5A C6A C7A N1A . . . . 179.5(2) ?
C1A C6A C7A N1A . . . . -3.0(4) ?
C7A N1A C8A C13A . . . . -170.7(2) ?
Mn1A N1A C8A C13A . . . . 10.1(3) ?
C7A N1A C8A C9A . . . . 9.8(4) ?
Mn1A N1A C8A C9A . . . . -169.4(2) ?
C13A C8A C9A C10A . . . . 2.2(4) ?
N1A C8A C9A C10A . . . . -178.3(2) ?
C8A C9A C10A C11A . . . . -0.6(4) ?
C9A C10A C11A C12A . . . . -0.1(4) ?
C10A C11A C12A C13A . . . . -0.7(4) ?
C9A C8A C13A C12A . . . . -3.0(4) ?
N1A C8A C13A C12A . . . . 177.5(2) ?
C9A C8A C13A N2A . . . . 176.9(2) ?
N1A C8A C13A N2A . . . . -2.6(3) ?
C11A C12A C13A C8A . . . . 2.2(4) ?
C11A C12A C13A N2A . . . . -177.7(2) ?
C14A N2A C13A C8A . . . . -179.5(2) ?
Mn1A N2A C13A C8A . . . . -6.2(3) ?
C14A N2A C13A C12A . . . . 0.4(4) ?
Mn1A N2A C13A C12A . . . . 173.7(2) ?
C13A N2A C14A C15A . . . . -179.0(2) ?
Mn1A N2A C14A C15A . . . . 8.4(4) ?
N2A C14A C15A C20A . . . . 6.4(4) ?
N2A C14A C15A C16A . . . . -178.7(3) ?
C20A C15A C16A C17A . . . . -0.9(4) ?
C14A C15A C16A C17A . . . . -175.9(2) ?
C15A C16A C17A C18A . . . . -1.4(4) ?
C15A C16A C17A C33A . . . . 175.9(2) ?
C16A C17A C18A C19A . . . . 2.8(4) ?
C33A C17A C18A C19A . . . . -174.7(3) ?
C17A C18A C19A C20A . . . . -1.6(4) ?
C17A C18A C19A C29A . . . . 176.1(3) ?
Mn1A O2A C20A C15A . . . . -23.0(4) ?
Mn1A O2A C20A C19A . . . . 160.04(18) ?
C16A C15A C20A O2A . . . . -174.8(2) ?
C14A C15A C20A O2A . . . . -0.1(4) ?
C16A C15A C20A C19A . . . . 2.2(4) ?
C14A C15A C20A C19A . . . . 176.9(2) ?
C18A C19A C20A O2A . . . . 176.1(2) ?
C29A C19A C20A O2A . . . . -1.6(4) ?
C18A C19A C20A C15A . . . . -0.9(4) ?
C29A C19A C20A C15A . . . . -178.7(2) ?
C3A C2A C21A C22A . . . . -0.1(4) ?
C1A C2A C21A C22A . . . . -179.9(3) ?
C3A C2A C21A C23A . . . . 119.4(3) ?
C1A C2A C21A C23A . . . . -60.5(3) ?
C3A C2A C21A C24A . . . . -119.0(3) ?
C1A C2A C21A C24A . . . . 61.1(3) ?
C5A C4A C25A C26A . . . . 92.4(3) ?
C3A C4A C25A C26A . . . . -83.5(3) ?
C5A C4A C25A C27A . . . . -27.6(4) ?
C3A C4A C25A C27A . . . . 156.5(3) ?
C5A C4A C25A C28A . . . . -147.4(3) ?
C3A C4A C25A C28A . . . . 36.6(3) ?
C18A C19A C29A C32A . . . . -110.7(3) ?
C20A C19A C29A C32A . . . . 67.0(3) ?
C18A C19A C29A C30A . . . . 8.9(4) ?
C20A C19A C29A C30A . . . . -173.4(2) ?
C18A C19A C29A C31A . . . . 128.7(3) ?
C20A C19A C29A C31A . . . . -53.7(3) ?
C16A C17A C33A C35A . . . . 0.4(4) ?
C18A C17A C33A C35A . . . . 177.6(2) ?
C16A C17A C33A C36A . . . . -119.5(3) ?
C18A C17A C33A C36A . . . . 57.8(3) ?
C16A C17A C33A C34A . . . . 121.2(3) ?
C18A C17A C33A C34A . . . . -61.6(3) ?
O2B Mn1B O1B C1B . . . . -179.6(2) ?
N2B Mn1B O1B C1B . . . . -87.4(3) ?
N1B Mn1B O1B C1B . . . . -17.7(2) ?
Cl1B Mn1B O1B C1B . . . . 78.5(2) ?
O1B Mn1B O2B C20B . . . . 171.5(2) ?
N2B Mn1B O2B C20B . . . . 14.3(2) ?
N1B Mn1B O2B C20B . . . . 81.2(4) ?
Cl1B Mn1B O2B C20B . . . . -81.8(2) ?
O1B Mn1B N1B C7B . . . . 18.8(2) ?
O2B Mn1B N1B C7B . . . . 109.0(3) ?
N2B Mn1B N1B C7B . . . . 177.2(2) ?
Cl1B Mn1B N1B C7B . . . . -87.7(2) ?
O1B Mn1B N1B C8B . . . . -168.09(19) ?
O2B Mn1B N1B C8B . . . . -77.9(3) ?
N2B Mn1B N1B C8B . . . . -9.67(18) ?
Cl1B Mn1B N1B C8B . . . . 85.42(18) ?
O1B Mn1B N2B C14B . . . . -99.4(3) ?
O2B Mn1B N2B C14B . . . . -7.5(2) ?
N1B Mn1B N2B C14B . . . . -170.7(2) ?
Cl1B Mn1B N2B C14B . . . . 94.2(2) ?
O1B Mn1B N2B C13B . . . . 82.0(3) ?
O2B Mn1B N2B C13B . . . . 173.94(18) ?
N1B Mn1B N2B C13B . . . . 10.74(18) ?
Cl1B Mn1B N2B C13B . . . . -84.38(17) ?
Mn1B O1B C1B C6B . . . . 8.4(4) ?
Mn1B O1B C1B C2B . . . . -174.36(19) ?
O1B C1B C2B C3B . . . . 179.0(2) ?
C6B C1B C2B C3B . . . . -3.7(4) ?
O1B C1B C2B C21B . . . . -2.4(4) ?
C6B C1B C2B C21B . . . . 174.9(2) ?
C1B C2B C3B C4B . . . . 2.4(4) ?
C21B C2B C3B C4B . . . . -176.2(3) ?
C2B C3B C4B C5B . . . . -0.4(4) ?
C2B C3B C4B C25B . . . . 177.9(3) ?
C3B C4B C5B C6B . . . . -0.3(4) ?
C25B C4B C5B C6B . . . . -178.5(3) ?
O1B C1B C6B C7B . . . . 6.5(4) ?
C2B C1B C6B C7B . . . . -170.7(3) ?
O1B C1B C6B C5B . . . . -179.6(2) ?
C2B C1B C6B C5B . . . . 3.2(4) ?
C4B C5B C6B C7B . . . . 173.0(3) ?
C4B C5B C6B C1B . . . . -1.2(4) ?
C8B N1B C7B C6B . . . . 175.1(3) ?
Mn1B N1B C7B C6B . . . . -12.3(4) ?
C1B C6B C7B N1B . . . . -3.6(5) ?
C5B C6B C7B N1B . . . . -177.8(3) ?
C7B N1B C8B C9B . . . . -0.3(4) ?
Mn1B N1B C8B C9B . . . . -173.7(2) ?
C7B N1B C8B C13B . . . . -179.9(3) ?
Mn1B N1B C8B C13B . . . . 6.8(3) ?
C13B C8B C9B C10B . . . . -2.0(4) ?
N1B C8B C9B C10B . . . . 178.5(3) ?
C8B C9B C10B C11B . . . . -0.8(4) ?
C9B C10B C11B C12B . . . . 2.4(4) ?
C10B C11B C12B C13B . . . . -1.0(4) ?
C11B C12B C13B C8B . . . . -1.8(4) ?
C11B C12B C13B N2B . . . . 179.0(3) ?
C9B C8B C13B C12B . . . . 3.3(4) ?
N1B C8B C13B C12B . . . . -177.1(2) ?
C9B C8B C13B N2B . . . . -177.4(2) ?
N1B C8B C13B N2B . . . . 2.2(4) ?
C14B N2B C13B C12B . . . . -9.5(4) ?
Mn1B N2B C13B C12B . . . . 169.1(2) ?
C14B N2B C13B C8B . . . . 171.2(2) ?
Mn1B N2B C13B C8B . . . . -10.1(3) ?
C13B N2B C14B C15B . . . . -179.8(3) ?
Mn1B N2B C14B C15B . . . . 1.7(4) ?
N2B C14B C15B C20B . . . . 2.1(4) ?
N2B C14B C15B C16B . . . . -179.5(3) ?
C20B C15B C16B C17B . . . . -0.1(4) ?
C14B C15B C16B C17B . . . . -178.6(3) ?
C15B C16B C17B C18B . . . . -3.0(4) ?
C15B C16B C17B C33B . . . . 174.1(3) ?
C16B C17B C18B C19B . . . . 2.0(4) ?
C33B C17B C18B C19B . . . . -175.3(3) ?
C17B C18B C19B C20B . . . . 2.2(4) ?
C17B C18B C19B C29B . . . . -179.0(3) ?
Mn1B O2B C20B C15B . . . . -14.5(4) ?
Mn1B O2B C20B C19B . . . . 166.7(2) ?
C16B C15B C20B O2B . . . . -174.5(2) ?
C14B C15B C20B O2B . . . . 3.9(4) ?
C16B C15B C20B C19B . . . . 4.3(4) ?
C14B C15B C20B C19B . . . . -177.3(3) ?
C18B C19B C20B O2B . . . . 173.6(2) ?
C29B C19B C20B O2B . . . . -5.2(4) ?
C18B C19B C20B C15B . . . . -5.2(4) ?
C29B C19B C20B C15B . . . . 175.9(3) ?
C3B C2B C21B C22B . . . . 0.8(4) ?
C1B C2B C21B C22B . . . . -177.7(3) ?
C3B C2B C21B C24B . . . . 119.0(3) ?
C1B C2B C21B C24B . . . . -59.5(3) ?
C3B C2B C21B C23B . . . . -119.5(3) ?
C1B C2B C21B C23B . . . . 62.0(3) ?
C5B C4B C25B C26B . . . . -117.2(3) ?
C3B C4B C25B C26B . . . . 64.6(3) ?
C5B C4B C25B C28B . . . . 2.7(4) ?
C3B C4B C25B C28B . . . . -175.4(2) ?
C5B C4B C25B C27B . . . . 123.3(3) ?
C3B C4B C25B C27B . . . . -54.8(3) ?
C18B C19B C29B C32B . . . . 125.7(3) ?
C20B C19B C29B C32B . . . . -55.5(3) ?
C18B C19B C29B C30B . . . . 6.8(4) ?
C20B C19B C29B C30B . . . . -174.4(3) ?
C18B C19B C29B C31B . . . . -112.9(3) ?
C20B C19B C29B C31B . . . . 65.9(3) ?
C16B C17B C33B C34B . . . . -97.1(3) ?
C18B C17B C33B C34B . . . . 79.9(3) ?
C16B C17B C33B C35B . . . . 24.3(4) ?
C18B C17B C33B C35B . . . . -158.6(3) ?
C16B C17B C33B C36B . . . . 143.9(3) ?
C18B C17B C33B C36B . . . . -39.0(4) ?
