#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/77/4337728.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_4337728
loop_
_publ_author_name
'Käß, Martina'
'Hohenberger, Johannes'
'Adelhardt, Mario'
'Zolnhofer, Eva M.'
'Mossin, Susanne'
'Heinemann, Frank W.'
'Sutter, Jörg'
'Meyer, Karsten'
_publ_section_title
;
 Synthesis and characterization of divalent manganese, iron, and cobalt
 complexes in tripodal phenolate/n-heterocyclic carbene ligand
 environments.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2460
_journal_page_last               2470
_journal_paper_doi               10.1021/ic4024053
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C46 H56 Cl Mn N5 O, 0.5(C5 H5 N)'
_chemical_formula_sum            'C48.5 H58.5 Cl Mn N5.5 O'
_chemical_formula_weight         824.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.713(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.416(2)
_cell_length_b                   14.879(2)
_cell_length_c                   18.5420(10)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     4359.7(8)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 φ- and ω-rotations with 1.90 ° and 57 sec per frame
;
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59074
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9582
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+4.6551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                6368
_reflns_number_total             9582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4024053_si_002.cif
_cod_data_source_block           mk1101c
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C48.50 H58.50 Cl Mn N5.50 O'
_cod_database_code               4337728
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Mn1 Mn 0.71732(2) 0.26882(3) 0.43000(2) 0.01705(10) Uani 1 1 d .
Cl1 Cl 0.72219(4) 0.23984(5) 0.55964(3) 0.02673(15) Uani 1 1 d .
O1 O 0.73070(11) 0.40141(11) 0.44741(9) 0.0205(4) Uani 1 1 d .
N1 N 0.71227(12) 0.33082(14) 0.29225(11) 0.0188(4) Uani 1 1 d .
N2 N 0.60372(14) 0.15188(15) 0.29574(12) 0.0241(5) Uani 1 1 d .
N3 N 0.53966(14) 0.15204(15) 0.38184(12) 0.0260(5) Uani 1 1 d .
N4 N 0.88807(13) 0.24615(14) 0.38292(12) 0.0216(5) Uani 1 1 d .
N5 N 0.87780(13) 0.12747(15) 0.44455(12) 0.0245(5) Uani 1 1 d .
C1 C 0.65242(16) 0.27837(18) 0.23259(13) 0.0236(6) Uani 1 1 d .
H1A H 0.6649 0.2899 0.1841 0.028 Uiso 1 1 calc R
H1B H 0.5940 0.2990 0.2283 0.028 Uiso 1 1 calc R
C2 C 0.65799(18) 0.17803(18) 0.24824(14) 0.0266(6) Uani 1 1 d .
H2A H 0.6405 0.1447 0.2003 0.032 Uiso 1 1 calc R
H2B H 0.7173 0.1617 0.2734 0.032 Uiso 1 1 calc R
C3 C 0.60768(16) 0.18891(18) 0.36396(14) 0.0222(6) Uani 1 1 d .
C4 C 0.53554(18) 0.0940(2) 0.27247(15) 0.0325(7) Uani 1 1 d .
H4A H 0.5203 0.0607 0.2271 0.039 Uiso 1 1 calc R
C5 C 0.49535(19) 0.0941(2) 0.32638(16) 0.0350(7) Uani 1 1 d .
H5A H 0.4460 0.0609 0.3266 0.042 Uiso 1 1 calc R
C6 C 0.79576(16) 0.33243(18) 0.27627(14) 0.0238(6) Uani 1 1 d .
H6A H 0.7988 0.3861 0.2455 0.029 Uiso 1 1 calc R
H6B H 0.8008 0.2787 0.2463 0.029 Uiso 1 1 calc R
C7 C 0.87028(16) 0.33418(18) 0.34602(15) 0.0240(6) Uani 1 1 d .
H7A H 0.9212 0.3550 0.3320 0.029 Uiso 1 1 calc R
H7B H 0.8584 0.3781 0.3820 0.029 Uiso 1 1 calc R
C8 C 0.83677(16) 0.20577(17) 0.41943(14) 0.0215(5) Uani 1 1 d .
C9 C 0.95923(17) 0.1956(2) 0.38543(16) 0.0302(6) Uani 1 1 d .
H9A H 1.0037 0.2107 0.3638 0.036 Uiso 1 1 calc R
C10 C 0.95342(17) 0.1208(2) 0.42445(17) 0.0322(7) Uani 1 1 d .
H10A H 0.9931 0.0728 0.4360 0.039 Uiso 1 1 calc R
C11 C 0.67710(16) 0.42354(17) 0.29172(14) 0.0229(6) Uani 1 1 d .
H11A H 0.6233 0.4196 0.3061 0.028 Uiso 1 1 calc R
H11B H 0.6635 0.4468 0.2398 0.028 Uiso 1 1 calc R
C12 C 0.73369(16) 0.49069(17) 0.34255(14) 0.0207(5) Uani 1 1 d .
C13 C 0.75805(15) 0.47419(16) 0.42068(13) 0.0180(5) Uani 1 1 d .
C14 C 0.81287(15) 0.53746(17) 0.46863(13) 0.0195(5) Uani 1 1 d .
C15 C 0.83671(17) 0.61363(18) 0.43595(14) 0.0255(6) Uani 1 1 d .
H15A H 0.8727 0.6559 0.4677 0.031 Uiso 1 1 calc R
C16 C 0.81075(19) 0.63151(18) 0.35907(15) 0.0307(6) Uani 1 1 d .
C17 C 0.75944(18) 0.56816(18) 0.31323(14) 0.0275(6) Uani 1 1 d .
H17A H 0.7416 0.5781 0.2607 0.033 Uiso 1 1 calc R
C18 C 0.50854(16) 0.17568(19) 0.44568(15) 0.0260(6) Uani 1 1 d .
C19 C 0.44789(17) 0.2435(2) 0.43578(16) 0.0330(7) Uani 1 1 d .
C20 C 0.41443(18) 0.2623(2) 0.49559(18) 0.0388(7) Uani 1 1 d .
H20A H 0.3733 0.3085 0.4903 0.047 Uiso 1 1 calc R
C21 C 0.43968(18) 0.2152(2) 0.56293(17) 0.0366(7) Uani 1 1 d .
C22 C 0.49956(18) 0.1482(2) 0.56957(16) 0.0323(7) Uani 1 1 d .
H22A H 0.5167 0.1155 0.6152 0.039 Uiso 1 1 calc R
C23 C 0.53584(16) 0.12662(18) 0.51176(15) 0.0258(6) Uani 1 1 d .
C24 C 0.4184(2) 0.2949(2) 0.36315(18) 0.0472(9) Uani 1 1 d .
H24A H 0.3772 0.3407 0.3680 0.071 Uiso 1 1 calc R
H24B H 0.3918 0.2534 0.3226 0.071 Uiso 1 1 calc R
H24C H 0.4669 0.3241 0.3518 0.071 Uiso 1 1 calc R
C25 C 0.4031(2) 0.2377(3) 0.62741(19) 0.0540(10) Uani 1 1 d .
H25A H 0.3951 0.1822 0.6531 0.081 Uiso 1 1 calc R
H25B H 0.3485 0.2679 0.6082 0.081 Uiso 1 1 calc R
H25C H 0.4421 0.2775 0.6627 0.081 Uiso 1 1 calc R
C26 C 0.60155(19) 0.0536(2) 0.52119(16) 0.0339(7) Uani 1 1 d .
H26A H 0.5875 0.0144 0.4771 0.051 Uiso 1 1 calc R
H26B H 0.6026 0.0182 0.5660 0.051 Uiso 1 1 calc R
H26C H 0.6573 0.0808 0.5266 0.051 Uiso 1 1 calc R
C27 C 0.85036(16) 0.05928(18) 0.48839(15) 0.0237(6) Uani 1 1 d .
C28 C 0.87814(17) 0.06483(19) 0.56666(15) 0.0271(6) Uani 1 1 d .
C29 C 0.85420(17) -0.00458(19) 0.60745(15) 0.0297(6) Uani 1 1 d .
H29A H 0.8714 -0.0019 0.6606 0.036 Uiso 1 1 calc R
C30 C 0.80645(18) -0.07691(19) 0.57311(15) 0.0295(6) Uani 1 1 d .
C31 C 0.77954(18) -0.07924(19) 0.49513(15) 0.0296(6) Uani 1 1 d .
H31A H 0.7463 -0.1285 0.4710 0.036 Uiso 1 1 calc R
C32 C 0.80025(17) -0.01117(18) 0.45168(15) 0.0261(6) Uani 1 1 d .
C33 C 0.9313(2) 0.1427(2) 0.60504(17) 0.0412(8) Uani 1 1 d .
H33A H 0.9491 0.1321 0.6592 0.062 Uiso 1 1 calc R
H33B H 0.8980 0.1982 0.5947 0.062 Uiso 1 1 calc R
H33C H 0.9814 0.1485 0.5862 0.062 Uiso 1 1 calc R
C34 C 0.7819(2) -0.1515(2) 0.61857(18) 0.0445(8) Uani 1 1 d .
H34A H 0.8224 -0.1536 0.6683 0.067 Uiso 1 1 calc R
H34B H 0.7826 -0.2091 0.5931 0.067 Uiso 1 1 calc R
H34C H 0.7250 -0.1402 0.6238 0.067 Uiso 1 1 calc R
C35 C 0.7665(2) -0.0152(2) 0.36759(16) 0.0400(8) Uani 1 1 d .
H35A H 0.8038 0.0189 0.3445 0.060 Uiso 1 1 calc R
H35B H 0.7095 0.0109 0.3526 0.060 Uiso 1 1 calc R
H35C H 0.7640 -0.0779 0.3511 0.060 Uiso 1 1 calc R
C36 C 0.84344(15) 0.52154(16) 0.55358(13) 0.0189(5) Uani 1 1 d .
C37 C 0.92963(17) 0.58161(19) 0.67906(14) 0.0279(6) Uani 1 1 d .
H37A H 0.9672 0.6320 0.7038 0.034 Uiso 1 1 calc R
C38 C 0.92088(18) 0.41563(19) 0.65680(15) 0.0309(7) Uani 1 1 d .
H38A H 0.9523 0.3574 0.6674 0.037 Uiso 1 1 calc R
C39 C 0.97898(18) 0.4929(2) 0.69583(16) 0.0353(7) Uani 1 1 d .
H39A H 0.9974 0.4823 0.7506 0.042 Uiso 1 1 calc R
H39B H 1.0299 0.4957 0.6771 0.042 Uiso 1 1 calc R
C40 C 0.90171(17) 0.59815(18) 0.59430(14) 0.0236(6) Uani 1 1 d .
H40A H 0.9522 0.6020 0.5750 0.028 Uiso 1 1 calc R
H40B H 0.8712 0.6561 0.5840 0.028 Uiso 1 1 calc R
C41 C 0.76673(16) 0.51671(19) 0.58679(14) 0.0243(6) Uani 1 1 d .
H41A H 0.7346 0.5737 0.5764 0.029 Uiso 1 1 calc R
H41B H 0.7287 0.4674 0.5623 0.029 Uiso 1 1 calc R
C42 C 0.79488(18) 0.5004(2) 0.67165(15) 0.0300(7) Uani 1 1 d .
H42A H 0.7440 0.4974 0.6914 0.036 Uiso 1 1 calc R
C43 C 0.84301(19) 0.4117(2) 0.68713(15) 0.0332(7) Uani 1 1 d .
H43A H 0.8056 0.3618 0.6628 0.040 Uiso 1 1 calc R
H43B H 0.8609 0.4001 0.7417 0.040 Uiso 1 1 calc R
C44 C 0.89419(16) 0.43278(18) 0.57151(14) 0.0235(6) Uani 1 1 d .
H44A H 0.8590 0.3822 0.5458 0.028 Uiso 1 1 calc R
H44B H 0.9452 0.4364 0.5528 0.028 Uiso 1 1 calc R
C45 C 0.85242(19) 0.5779(2) 0.71017(15) 0.0334(7) Uani 1 1 d .
H45A H 0.8212 0.6355 0.7004 0.040 Uiso 1 1 calc R
H45B H 0.8707 0.5680 0.7650 0.040 Uiso 1 1 calc R
C46 C 0.8387(2) 0.7173(2) 0.32825(18) 0.0492(9) Uani 1 1 d .
H46A H 0.7914 0.7418 0.2890 0.074 Uiso 1 1 calc R
H46B H 0.8860 0.7039 0.3072 0.074 Uiso 1 1 calc R
H46C H 0.8567 0.7613 0.3687 0.074 Uiso 1 1 calc R
C101 C 0.5479(2) 0.4893(3) 0.4322(2) 0.0399(16) Uani 0.50 1 d PGU
H101 H 0.5829 0.4759 0.4003 0.048 Uiso 0.50 1 calc PR
N102 N 0.4873(2) 0.5568(3) 0.41267(16) 0.0378(12) Uani 0.50 1 d PGU
C103 C 0.4361(2) 0.5763(3) 0.4592(2) 0.0364(15) Uani 0.50 1 d PGU
H103 H 0.3947 0.6225 0.4459 0.044 Uiso 0.50 1 calc PR
C104 C 0.4453(3) 0.5284(3) 0.5253(2) 0.0315(18) Uani 0.50 1 d PGU
H104 H 0.4103 0.5418 0.5571 0.038 Uiso 0.50 1 calc PR
C105 C 0.5058(3) 0.4609(3) 0.54481(19) 0.0393(15) Uani 0.50 1 d PGU
H105 H 0.5122 0.4281 0.5900 0.047 Uiso 0.50 1 calc PR
C106 C 0.5571(3) 0.4413(3) 0.4982(3) 0.038(2) Uani 0.50 1 d PGU
H106 H 0.5985 0.3952 0.5116 0.045 Uiso 0.50 1 calc PR
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'
O O 0.0106 0.0060 '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'
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'
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 C3 130.70(8) . .
O1 Mn1 C8 111.60(8) . .
C3 Mn1 C8 109.03(9) . .
O1 Mn1 Cl1 92.45(5) . .
C3 Mn1 Cl1 104.79(7) . .
C8 Mn1 Cl1 102.64(7) . .
C13 O1 Mn1 141.46(15) . .
C6 N1 C1 108.73(19) . .
C6 N1 C11 111.2(2) . .
C1 N1 C11 107.67(19) . .
C3 N2 C4 111.8(2) . .
C3 N2 C2 124.5(2) . .
C4 N2 C2 123.3(2) . .
C3 N3 C5 111.7(2) . .
C3 N3 C18 126.3(2) . .
C5 N3 C18 121.6(2) . .
C8 N4 C9 112.1(2) . .
C8 N4 C7 123.7(2) . .
C9 N4 C7 124.2(2) . .
C8 N5 C10 111.3(2) . .
C8 N5 C27 126.3(2) . .
C10 N5 C27 122.4(2) . .
N1 C1 C2 112.4(2) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.9 . .
N2 C2 C1 111.2(2) . .
N2 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N2 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N3 C3 N2 103.1(2) . .
N3 C3 Mn1 132.40(18) . .
N2 C3 Mn1 123.62(18) . .
C5 C4 N2 106.7(2) . .
C5 C4 H4A 126.7 . .
N2 C4 H4A 126.7 . .
C4 C5 N3 106.8(2) . .
C4 C5 H5A 126.6 . .
N3 C5 H5A 126.6 . .
N1 C6 C7 113.9(2) . .
N1 C6 H6A 108.8 . .
C7 C6 H6A 108.8 . .
N1 C6 H6B 108.8 . .
C7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N4 C7 C6 113.2(2) . .
N4 C7 H7A 108.9 . .
C6 C7 H7A 108.9 . .
N4 C7 H7B 108.9 . .
C6 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
N4 C8 N5 103.5(2) . .
N4 C8 Mn1 122.52(18) . .
N5 C8 Mn1 133.99(18) . .
C10 C9 N4 106.7(2) . .
C10 C9 H9A 126.7 . .
N4 C9 H9A 126.7 . .
C9 C10 N5 106.4(2) . .
C9 C10 H10A 126.8 . .
N5 C10 H10A 126.8 . .
N1 C11 C12 115.8(2) . .
N1 C11 H11A 108.3 . .
C12 C11 H11A 108.3 . .
N1 C11 H11B 108.3 . .
C12 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
C17 C12 C13 120.9(2) . .
C17 C12 C11 120.4(2) . .
C13 C12 C11 118.7(2) . .
O1 C13 C12 119.7(2) . .
O1 C13 C14 121.8(2) . .
C12 C13 C14 118.5(2) . .
C15 C14 C13 118.0(2) . .
C15 C14 C36 121.3(2) . .
C13 C14 C36 120.7(2) . .
C14 C15 C16 123.7(2) . .
C14 C15 H15A 118.1 . .
C16 C15 H15A 118.1 . .
C17 C16 C15 117.5(2) . .
C17 C16 C46 122.3(3) . .
C15 C16 C46 120.2(3) . .
C12 C17 C16 121.4(2) . .
C12 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C23 C18 C19 122.9(3) . .
C23 C18 N3 119.3(3) . .
C19 C18 N3 117.6(2) . .
C20 C19 C18 117.5(3) . .
C20 C19 C24 120.5(3) . .
C18 C19 C24 122.0(3) . .
C19 C20 C21 121.8(3) . .
C19 C20 H20A 119.1 . .
C21 C20 H20A 119.1 . .
C22 C21 C20 118.3(3) . .
C22 C21 C25 120.9(3) . .
C20 C21 C25 120.8(3) . .
C21 C22 C23 122.6(3) . .
C21 C22 H22A 118.7 . .
C23 C22 H22A 118.7 . .
C18 C23 C22 116.9(3) . .
C18 C23 C26 122.0(2) . .
C22 C23 C26 121.1(3) . .
C19 C24 H24A 109.5 . .
C19 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C19 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C32 C27 C28 122.3(2) . .
C32 C27 N5 119.1(2) . .
C28 C27 N5 118.5(2) . .
C29 C28 C27 117.2(3) . .
C29 C28 C33 121.6(3) . .
C27 C28 C33 121.2(3) . .
C30 C29 C28 122.3(3) . .
C30 C29 H29A 118.9 . .
C28 C29 H29A 118.9 . .
C29 C30 C31 118.6(3) . .
C29 C30 C34 121.2(3) . .
C31 C30 C34 120.2(3) . .
C32 C31 C30 121.6(3) . .
C32 C31 H31A 119.2 . .
C30 C31 H31A 119.2 . .
C27 C32 C31 118.0(2) . .
C27 C32 C35 122.6(2) . .
C31 C32 C35 119.3(3) . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C30 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C14 C36 C40 111.9(2) . .
C14 C36 C41 109.9(2) . .
C40 C36 C41 107.6(2) . .
C14 C36 C44 111.0(2) . .
C40 C36 C44 107.3(2) . .
C41 C36 C44 108.9(2) . .
C45 C37 C40 110.1(2) . .
C45 C37 C39 109.8(2) . .
C40 C37 C39 109.9(2) . .
C45 C37 H37A 109.0 . .
C40 C37 H37A 109.0 . .
C39 C37 H37A 109.0 . .
C43 C38 C44 110.4(2) . .
C43 C38 C39 109.2(2) . .
C44 C38 C39 109.0(2) . .
C43 C38 H38A 109.4 . .
C44 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
C37 C39 C38 108.7(2) . .
C37 C39 H39A 110.0 . .
C38 C39 H39A 110.0 . .
C37 C39 H39B 110.0 . .
C38 C39 H39B 110.0 . .
H39A C39 H39B 108.3 . .
C37 C40 C36 110.8(2) . .
C37 C40 H40A 109.5 . .
C36 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
C36 C40 H40B 109.5 . .
H40A C40 H40B 108.1 . .
C42 C41 C36 111.4(2) . .
C42 C41 H41A 109.4 . .
C36 C41 H41A 109.4 . .
C42 C41 H41B 109.4 . .
C36 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C43 C42 C41 109.0(2) . .
C43 C42 C45 109.9(2) . .
C41 C42 C45 109.5(2) . .
C43 C42 H42A 109.5 . .
C41 C42 H42A 109.5 . .
C45 C42 H42A 109.5 . .
C42 C43 C38 109.8(2) . .
C42 C43 H43A 109.7 . .
C38 C43 H43A 109.7 . .
C42 C43 H43B 109.7 . .
C38 C43 H43B 109.7 . .
H43A C43 H43B 108.2 . .
C38 C44 C36 110.4(2) . .
C38 C44 H44A 109.6 . .
C36 C44 H44A 109.6 . .
C38 C44 H44B 109.6 . .
C36 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
C37 C45 C42 108.6(2) . .
C37 C45 H45A 110.0 . .
C42 C45 H45A 110.0 . .
C37 C45 H45B 110.0 . .
C42 C45 H45B 110.0 . .
H45A C45 H45B 108.3 . .
C16 C46 H46A 109.5 . .
C16 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C16 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N102 C101 C106 120.0 . .
N102 C101 H101 120.0 . .
C106 C101 H101 120.0 . .
C103 N102 C101 120.0 . .
C104 C103 N102 120.0 . .
C104 C103 H103 120.0 . .
N102 C103 H103 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C105 C106 120.0 . .
C104 C105 C105 57.39(18) . 3_666
C106 C105 C105 62.78(18) . 3_666
C104 C105 H105 120.0 . .
C106 C105 H105 120.0 . .
C105 C105 H105 175.2 3_666 .
C105 C106 C101 120.0 . .
C105 C106 H106 120.0 . .
C101 C106 H106 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.0014(17) .
Mn1 C3 2.227(3) .
Mn1 C8 2.230(3) .
Mn1 Cl1 2.4221(7) .
O1 C13 1.319(3) .
N1 C6 1.479(3) .
N1 C1 1.486(3) .
N1 C11 1.494(3) .
N2 C3 1.365(3) .
N2 C4 1.385(3) .
N2 C2 1.465(3) .
N3 C3 1.363(3) .
N3 C5 1.387(3) .
N3 C18 1.454(3) .
N4 C8 1.356(3) .
N4 C9 1.380(3) .
N4 C7 1.470(3) .
N5 C8 1.363(3) .
N5 C10 1.393(3) .
N5 C27 1.446(3) .
C1 C2 1.519(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C4 C5 1.338(4) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.521(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.345(4) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.508(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.388(4) .
C12 C13 1.416(3) .
C13 C14 1.433(3) .
C14 C15 1.390(4) .
C14 C36 1.537(3) .
C15 C16 1.398(4) .
C15 H15A 0.9500 .
C16 C17 1.390(4) .
C16 C46 1.519(4) .
C17 H17A 0.9500 .
C18 C23 1.392(4) .
C18 C19 1.394(4) .
C19 C20 1.393(4) .
C19 C24 1.510(4) .
C20 C21 1.393(4) .
C20 H20A 0.9500 .
C21 C22 1.382(4) .
C21 C25 1.513(4) .
C22 C23 1.397(4) .
C22 H22A 0.9500 .
C23 C26 1.507(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C32 1.391(4) .
C27 C28 1.401(4) .
C28 C29 1.398(4) .
C28 C33 1.508(4) .
C29 C30 1.381(4) .
C29 H29A 0.9500 .
C30 C31 1.393(4) .
C30 C34 1.513(4) .
C31 C32 1.392(4) .
C31 H31A 0.9500 .
C32 C35 1.508(4) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C40 1.547(3) .
C36 C41 1.546(3) .
C36 C44 1.549(4) .
C37 C45 1.529(4) .
C37 C40 1.533(4) .
C37 C39 1.537(4) .
C37 H37A 1.0000 .
C38 C43 1.531(4) .
C38 C44 1.544(4) .
C38 C39 1.543(4) .
C38 H38A 1.0000 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.534(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.526(4) .
C42 C45 1.538(4) .
C42 H42A 1.0000 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C101 N102 1.3900 .
C101 C106 1.3900 .
C101 H101 0.9500 .
N102 C103 1.3900 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C105 C105 1.995(5) 3_666
C105 H105 0.9500 .
C106 H106 0.9500 .
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
C3 Mn1 O1 C13 -93.4(3) . .
C8 Mn1 O1 C13 50.0(3) . .
Cl1 Mn1 O1 C13 154.6(2) . .
C6 N1 C1 C2 84.8(2) . .
C11 N1 C1 C2 -154.6(2) . .
C3 N2 C2 C1 -55.2(3) . .
C4 N2 C2 C1 116.8(3) . .
N1 C1 C2 N2 86.1(3) . .
C5 N3 C3 N2 0.1(3) . .
C18 N3 C3 N2 -173.1(2) . .
C5 N3 C3 Mn1 -169.1(2) . .
C18 N3 C3 Mn1 17.8(4) . .
C4 N2 C3 N3 -0.1(3) . .
C2 N2 C3 N3 172.7(2) . .
C4 N2 C3 Mn1 170.30(19) . .
C2 N2 C3 Mn1 -16.9(4) . .
O1 Mn1 C3 N3 -87.9(3) . .
C8 Mn1 C3 N3 128.0(2) . .
Cl1 Mn1 C3 N3 18.7(3) . .
O1 Mn1 C3 N2 104.9(2) . .
C8 Mn1 C3 N2 -39.3(2) . .
Cl1 Mn1 C3 N2 -148.6(2) . .
C3 N2 C4 C5 0.1(3) . .
C2 N2 C4 C5 -172.8(3) . .
N2 C4 C5 N3 0.0(3) . .
C3 N3 C5 C4 0.0(4) . .
C18 N3 C5 C4 173.5(3) . .
C1 N1 C6 C7 -147.4(2) . .
C11 N1 C6 C7 94.3(2) . .
C8 N4 C7 C6 -69.6(3) . .
C9 N4 C7 C6 111.4(3) . .
N1 C6 C7 N4 77.0(3) . .
C9 N4 C8 N5 -0.5(3) . .
C7 N4 C8 N5 -179.6(2) . .
C9 N4 C8 Mn1 178.38(18) . .
C7 N4 C8 Mn1 -0.8(3) . .
C10 N5 C8 N4 0.7(3) . .
C27 N5 C8 N4 179.0(2) . .
C10 N5 C8 Mn1 -177.9(2) . .
C27 N5 C8 Mn1 0.4(4) . .
O1 Mn1 C8 N4 -38.9(2) . .
C3 Mn1 C8 N4 112.5(2) . .
Cl1 Mn1 C8 N4 -136.72(18) . .
O1 Mn1 C8 N5 139.6(2) . .
C3 Mn1 C8 N5 -69.0(3) . .
Cl1 Mn1 C8 N5 41.8(3) . .
C8 N4 C9 C10 0.1(3) . .
C7 N4 C9 C10 179.2(2) . .
N4 C9 C10 N5 0.4(3) . .
C8 N5 C10 C9 -0.7(3) . .
C27 N5 C10 C9 -179.1(2) . .
C6 N1 C11 C12 -54.2(3) . .
C1 N1 C11 C12 -173.2(2) . .
N1 C11 C12 C17 120.2(3) . .
N1 C11 C12 C13 -61.4(3) . .
Mn1 O1 C13 C12 46.8(4) . .
Mn1 O1 C13 C14 -132.6(2) . .
C17 C12 C13 O1 178.0(2) . .
C11 C12 C13 O1 -0.4(3) . .
C17 C12 C13 C14 -2.6(4) . .
C11 C12 C13 C14 179.0(2) . .
O1 C13 C14 C15 -178.2(2) . .
C12 C13 C14 C15 2.4(3) . .
O1 C13 C14 C36 1.2(4) . .
C12 C13 C14 C36 -178.2(2) . .
C13 C14 C15 C16 -0.5(4) . .
C36 C14 C15 C16 -180.0(3) . .
C14 C15 C16 C17 -1.2(4) . .
C14 C15 C16 C46 179.0(3) . .
C13 C12 C17 C16 0.9(4) . .
C11 C12 C17 C16 179.2(3) . .
C15 C16 C17 C12 1.0(4) . .
C46 C16 C17 C12 -179.2(3) . .
C3 N3 C18 C23 -93.7(3) . .
C5 N3 C18 C23 93.8(3) . .
C3 N3 C18 C19 90.4(3) . .
C5 N3 C18 C19 -82.1(3) . .
C23 C18 C19 C20 0.5(4) . .
N3 C18 C19 C20 176.2(2) . .
C23 C18 C19 C24 -179.1(3) . .
N3 C18 C19 C24 -3.4(4) . .
C18 C19 C20 C21 -0.4(4) . .
C24 C19 C20 C21 179.2(3) . .
C19 C20 C21 C22 -0.1(4) . .
C19 C20 C21 C25 179.3(3) . .
C20 C21 C22 C23 0.5(4) . .
C25 C21 C22 C23 -178.9(3) . .
C19 C18 C23 C22 -0.1(4) . .
N3 C18 C23 C22 -175.8(2) . .
C19 C18 C23 C26 -180.0(2) . .
N3 C18 C23 C26 4.4(4) . .
C21 C22 C23 C18 -0.4(4) . .
C21 C22 C23 C26 179.5(3) . .
C8 N5 C27 C32 91.4(3) . .
C10 N5 C27 C32 -90.5(3) . .
C8 N5 C27 C28 -91.1(3) . .
C10 N5 C27 C28 87.1(3) . .
C32 C27 C28 C29 0.7(4) . .
N5 C27 C28 C29 -176.7(2) . .
C32 C27 C28 C33 -179.0(3) . .
N5 C27 C28 C33 3.5(4) . .
C27 C28 C29 C30 1.1(4) . .
C33 C28 C29 C30 -179.1(3) . .
C28 C29 C30 C31 -1.7(4) . .
C28 C29 C30 C34 179.5(3) . .
C29 C30 C31 C32 0.5(4) . .
C34 C30 C31 C32 179.3(3) . .
C28 C27 C32 C31 -1.8(4) . .
N5 C27 C32 C31 175.6(2) . .
C28 C27 C32 C35 176.8(3) . .
N5 C27 C32 C35 -5.7(4) . .
C30 C31 C32 C27 1.2(4) . .
C30 C31 C32 C35 -177.5(3) . .
C15 C14 C36 C40 -0.5(3) . .
C13 C14 C36 C40 -179.9(2) . .
C15 C14 C36 C41 119.1(3) . .
C13 C14 C36 C41 -60.4(3) . .
C15 C14 C36 C44 -120.4(3) . .
C13 C14 C36 C44 60.2(3) . .
C45 C37 C39 C38 61.3(3) . .
C40 C37 C39 C38 -60.0(3) . .
C43 C38 C39 C37 -60.2(3) . .
C44 C38 C39 C37 60.5(3) . .
C45 C37 C40 C36 -60.6(3) . .
C39 C37 C40 C36 60.5(3) . .
C14 C36 C40 C37 178.7(2) . .
C41 C36 C40 C37 57.9(3) . .
C44 C36 C40 C37 -59.2(3) . .
C14 C36 C41 C42 179.8(2) . .
C40 C36 C41 C42 -58.1(3) . .
C44 C36 C41 C42 57.9(3) . .
C36 C41 C42 C43 -60.0(3) . .
C36 C41 C42 C45 60.2(3) . .
C41 C42 C43 C38 60.1(3) . .
C45 C42 C43 C38 -60.0(3) . .
C44 C38 C43 C42 -59.8(3) . .
C39 C38 C43 C42 60.0(3) . .
C43 C38 C44 C36 58.1(3) . .
C39 C38 C44 C36 -61.8(3) . .
C14 C36 C44 C38 -177.4(2) . .
C40 C36 C44 C38 59.9(3) . .
C41 C36 C44 C38 -56.3(3) . .
C40 C37 C45 C42 60.3(3) . .
C39 C37 C45 C42 -60.8(3) . .
C43 C42 C45 C37 59.9(3) . .
C41 C42 C45 C37 -59.8(3) . .
C106 C101 N102 C103 0.0 . .
C101 N102 C103 C104 0.0 . .
N102 C103 C104 C105 0.0 . .
C103 C104 C105 C106 0.0 . .
C103 C104 C105 C105 4.7(2) . 3_666
C104 C105 C106 C101 0.0 . .
C105 C105 C106 C101 -4.5(2) 3_666 .
N102 C101 C106 C105 0.0 . .
