#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333860.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_4333860
loop_
_publ_author_name
'Hamid Khaledi'
'Marilyn M. Olmstead'
'Hapipah Mohd Ali'
'Noel F. Thomas'
_publ_section_title
;
 Indolenine meso-Substituted Dibenzotetraaza[14]annulene and Its
 Coordination Chemistry toward the Transition Metal Ions MnIII, FeIII,
 CoII, NiII, CuII, and PdII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1926
_journal_page_last               1941
_journal_paper_doi               10.1021/ic302150j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C38 H32 Cl Mn N6, C H Cl3'
_chemical_formula_sum            'C39 H33 Cl4 Mn N6'
_chemical_formula_weight         782.45
_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                 103.564(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1123(11)
_cell_length_b                   13.5986(19)
_cell_length_c                   34.590(5)
_cell_measurement_reflns_used    4036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.35
_cell_volume                     3709.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            21272
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8180
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0581
_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)+(0.0651P)²+1.3489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                5169
_reflns_number_total             8180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302150j_si_002_08.cif
_cod_data_source_block           MnLCl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333860
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.87567(6) 0.17288(4) 0.972889(13) 0.04016(15) Uani 1 1 d . . .
Cl1 Cl 0.62368(10) 0.26201(7) 0.94686(2) 0.0506(2) Uani 1 1 d . . .
N1 N 0.9556(4) 0.0356(2) 0.82907(8) 0.0594(8) Uani 1 1 d . . .
N2 N 1.0352(3) 0.23587(18) 0.94619(7) 0.0394(6) Uani 1 1 d . . .
N3 N 0.9808(3) 0.2592(2) 1.01680(7) 0.0430(6) Uani 1 1 d . . .
N4 N 0.7186(4) 0.1359(2) 1.11804(8) 0.0608(8) Uani 1 1 d . . .
N5 N 0.8026(3) 0.07942(19) 1.00891(7) 0.0418(6) Uani 1 1 d . . .
N6 N 0.8505(3) 0.05930(19) 0.93745(7) 0.0413(6) Uani 1 1 d . . .
C1 C 1.0287(5) 0.0269(3) 0.79567(9) 0.0580(10) Uani 1 1 d . . .
C2 C 0.9785(6) -0.0361(3) 0.76347(11) 0.0795(13) Uani 1 1 d . . .
H2 H 0.8876 -0.0790 0.7616 0.095 Uiso 1 1 calc R . .
C3 C 1.0700(8) -0.0322(3) 0.73433(12) 0.0892(15) Uani 1 1 d . . .
H3 H 1.0401 -0.0737 0.7125 0.107 Uiso 1 1 calc R . .
C4 C 1.2020(7) 0.0306(4) 0.73681(12) 0.0866(15) Uani 1 1 d . . .
H4 H 1.2597 0.0318 0.7166 0.104 Uiso 1 1 calc R . .
C5 C 1.2519(6) 0.0929(3) 0.76908(11) 0.0721(12) Uani 1 1 d . . .
H5 H 1.3429 0.1356 0.7709 0.087 Uiso 1 1 calc R . .
C6 C 1.1629(5) 0.0897(3) 0.79819(10) 0.0559(9) Uani 1 1 d . . .
C7 C 1.1851(5) 0.1477(3) 0.83642(10) 0.0536(9) Uani 1 1 d . . .
C8 C 1.3560(5) 0.1282(3) 0.86454(11) 0.0741(12) Uani 1 1 d . . .
H8A H 1.3629 0.0604 0.8724 0.111 Uiso 1 1 calc R . .
H8B H 1.3683 0.1692 0.8877 0.111 Uiso 1 1 calc R . .
H8C H 1.4448 0.1428 0.8513 0.111 Uiso 1 1 calc R . .
C9 C 1.1538(7) 0.2577(3) 0.82543(13) 0.0835(14) Uani 1 1 d . . .
H9A H 1.2303 0.2785 0.8097 0.125 Uiso 1 1 calc R . .
H9B H 1.1726 0.2963 0.8493 0.125 Uiso 1 1 calc R . .
H9C H 1.0390 0.2664 0.8105 0.125 Uiso 1 1 calc R . .
C10 C 1.0405(4) 0.1021(2) 0.85206(9) 0.0473(8) Uani 1 1 d . . .
C11 C 1.0019(4) 0.1241(2) 0.89067(9) 0.0440(8) Uani 1 1 d . . .
C12 C 1.0690(4) 0.2066(2) 0.91254(9) 0.0447(8) Uani 1 1 d . . .
H12 H 1.1446 0.2446 0.9025 0.054 Uiso 1 1 calc R . .
C13 C 1.1128(4) 0.3200(2) 0.96715(9) 0.0411(7) Uani 1 1 d . . .
C14 C 1.2129(4) 0.3884(2) 0.95320(10) 0.0491(8) Uani 1 1 d . . .
H14 H 1.2335 0.3808 0.9280 0.059 Uiso 1 1 calc R . .
C15 C 1.2814(4) 0.4670(3) 0.97637(11) 0.0554(9) Uani 1 1 d . . .
H15 H 1.3494 0.5118 0.9670 0.067 Uiso 1 1 calc R . .
C16 C 1.2496(5) 0.4799(3) 1.01362(11) 0.0575(9) Uani 1 1 d . . .
H16 H 1.2942 0.5340 1.0290 0.069 Uiso 1 1 calc R . .
C17 C 1.1527(4) 0.4132(3) 1.02790(10) 0.0529(9) Uani 1 1 d . . .
H17 H 1.1335 0.4217 1.0532 0.064 Uiso 1 1 calc R . .
C18 C 1.0826(4) 0.3328(2) 1.00511(9) 0.0408(7) Uani 1 1 d . . .
C19 C 0.9549(4) 0.2535(3) 1.05308(9) 0.0484(8) Uani 1 1 d . . .
H19 H 1.0064 0.3016 1.0710 0.058 Uiso 1 1 calc R . .
C20 C 0.8593(4) 0.1838(3) 1.06728(9) 0.0461(8) Uani 1 1 d . . .
C21 C 0.8210(4) 0.1963(3) 1.10679(9) 0.0495(8) Uani 1 1 d . . .
C22 C 0.8886(5) 0.2783(3) 1.13657(10) 0.0578(9) Uani 1 1 d . . .
C23 C 1.0803(5) 0.2679(4) 1.15350(12) 0.0825(14) Uani 1 1 d . . .
H23A H 1.1160 0.3129 1.1753 0.124 Uiso 1 1 calc R . .
H23B H 1.1390 0.2826 1.1331 0.124 Uiso 1 1 calc R . .
H23C H 1.1058 0.2019 1.1627 0.124 Uiso 1 1 calc R . .
C24 C 0.8349(6) 0.3812(3) 1.12046(12) 0.0815(13) Uani 1 1 d . . .
H24A H 0.7162 0.3810 1.1077 0.122 Uiso 1 1 calc R . .
H24B H 0.8990 0.3997 1.1015 0.122 Uiso 1 1 calc R . .
H24C H 0.8559 0.4275 1.1420 0.122 Uiso 1 1 calc R . .
C25 C 0.7925(5) 0.2531(3) 1.16753(11) 0.0665(11) Uani 1 1 d . . .
C26 C 0.7846(7) 0.3009(4) 1.20226(12) 0.0882(14) Uani 1 1 d . . .
H26 H 0.8516 0.3558 1.2108 0.106 Uiso 1 1 calc R . .
C27 C 0.6737(8) 0.2650(4) 1.22418(14) 0.1009(18) Uani 1 1 d . . .
H27 H 0.6653 0.2963 1.2476 0.121 Uiso 1 1 calc R . .
C28 C 0.5774(7) 0.1838(4) 1.21129(13) 0.0936(16) Uani 1 1 d . . .
H28 H 0.5036 0.1611 1.2262 0.112 Uiso 1 1 calc R . .
C29 C 0.5855(6) 0.1334(4) 1.17658(12) 0.0796(13) Uani 1 1 d . . .
H29 H 0.5211 0.0774 1.1684 0.096 Uiso 1 1 calc R . .
C30 C 0.6947(5) 0.1714(3) 1.15510(9) 0.0602(10) Uani 1 1 d . . .
C31 C 0.7924(4) 0.1003(3) 1.04550(9) 0.0452(8) Uani 1 1 d . . .
H31 H 0.7356 0.0554 1.0580 0.054 Uiso 1 1 calc R . .
C32 C 0.7395(4) -0.0097(2) 0.98943(9) 0.0422(7) Uani 1 1 d . . .
C33 C 0.6576(4) -0.0839(3) 1.00521(10) 0.0505(8) Uani 1 1 d . . .
H33 H 0.6411 -0.0777 1.0308 0.061 Uiso 1 1 calc R . .
C34 C 0.6005(4) -0.1667(3) 0.98310(11) 0.0527(9) Uani 1 1 d . . .
H34 H 0.5465 -0.2164 0.9939 0.063 Uiso 1 1 calc R . .
C35 C 0.6235(4) -0.1759(3) 0.94489(11) 0.0533(8) Uani 1 1 d . . .
H35 H 0.5851 -0.2320 0.9301 0.064 Uiso 1 1 calc R . .
C36 C 0.7024(4) -0.1029(2) 0.92867(10) 0.0492(8) Uani 1 1 d . . .
H36 H 0.7148 -0.1090 0.9027 0.059 Uiso 1 1 calc R . .
C37 C 0.7637(4) -0.0203(2) 0.95059(9) 0.0413(7) Uani 1 1 d . . .
C38 C 0.9036(4) 0.0545(2) 0.90423(9) 0.0440(7) Uani 1 1 d . . .
H38 H 0.8723 -0.0009 0.8884 0.053 Uiso 1 1 calc R . .
Cl2A Cl 0.8449(5) 0.4299(6) 0.8784(2) 0.0920(17) Uani 0.56(2) 1 d PD A 1
Cl3A Cl 0.6371(13) 0.3167(9) 0.8183(3) 0.152(3) Uani 0.56(2) 1 d PD A 1
Cl4A Cl 0.4855(8) 0.4635(6) 0.8554(5) 0.165(4) Uani 0.56(2) 1 d PD A 1
Cl2B Cl 0.8404(11) 0.4485(11) 0.8759(3) 0.129(4) Uani 0.44(2) 1 d PD A 2
Cl3B Cl 0.6604(11) 0.2992(8) 0.8247(3) 0.108(3) Uani 0.44(2) 1 d PD A 2
Cl4B Cl 0.5027(12) 0.4776(7) 0.8392(4) 0.220(7) Uani 0.44(2) 1 d PD A 2
C39 C 0.6457(6) 0.3837(3) 0.86097(12) 0.0831(13) Uani 1 1 d D . .
H39 H 0.6284 0.3363 0.8810 0.100 Uiso 1 1 calc R A 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N3 Mn1 N6 157.98(11) y
N3 Mn1 N2 83.53(10) y
N6 Mn1 N2 91.91(10) y
N3 Mn1 N5 92.13(11) y
N6 Mn1 N5 83.33(11) y
N2 Mn1 N5 156.06(10) y
N3 Mn1 Cl1 99.74(8) y
N6 Mn1 Cl1 102.27(8) y
N2 Mn1 Cl1 101.80(8) y
N5 Mn1 Cl1 102.14(8) y
C10 N1 C1 107.1(3) ?
C12 N2 C13 122.3(3) y
C12 N2 Mn1 125.6(2) ?
C13 N2 Mn1 112.03(18) ?
C19 N3 C18 123.0(3) y
C19 N3 Mn1 124.5(2) ?
C18 N3 Mn1 112.39(18) ?
C21 N4 C30 106.8(3) ?
C31 N5 C32 122.8(3) y
C31 N5 Mn1 124.4(2) ?
C32 N5 Mn1 112.26(18) ?
C38 N6 C37 121.8(3) y
C38 N6 Mn1 125.3(2) ?
C37 N6 Mn1 112.82(19) ?
C6 C1 C2 121.0(3) ?
C6 C1 N1 111.9(3) ?
C2 C1 N1 127.1(4) ?
C3 C2 C1 116.9(4) ?
C3 C2 H2 121.5 ?
C1 C2 H2 121.5 ?
C4 C3 C2 121.9(4) ?
C4 C3 H3 119.1 ?
C2 C3 H3 119.1 ?
C3 C4 C5 120.9(4) ?
C3 C4 H4 119.5 ?
C5 C4 H4 119.5 ?
C6 C5 C4 117.9(4) ?
C6 C5 H5 121.0 ?
C4 C5 H5 121.0 ?
C1 C6 C5 121.4(3) ?
C1 C6 C7 108.1(3) ?
C5 C6 C7 130.5(4) ?
C6 C7 C8 111.9(3) ?
C6 C7 C10 98.8(3) ?
C8 C7 C10 111.2(3) ?
C6 C7 C9 108.0(3) ?
C8 C7 C9 113.5(4) ?
C10 C7 C9 112.5(3) ?
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 ?
N1 C10 C11 120.3(3) ?
N1 C10 C7 114.0(3) ?
C11 C10 C7 125.5(3) ?
C38 C11 C12 123.3(3) y
C38 C11 C10 115.4(3) ?
C12 C11 C10 121.2(3) ?
N2 C12 C11 126.0(3) y
N2 C12 H12 117.0 ?
C11 C12 H12 117.0 ?
C14 C13 C18 119.0(3) ?
C14 C13 N2 125.9(3) ?
C18 C13 N2 115.1(3) y
C15 C14 C13 120.4(3) ?
C15 C14 H14 119.8 ?
C13 C14 H14 119.8 ?
C14 C15 C16 120.3(3) ?
C14 C15 H15 119.9 ?
C16 C15 H15 119.9 ?
C17 C16 C15 120.1(3) ?
C17 C16 H16 120.0 ?
C15 C16 H16 120.0 ?
C16 C17 C18 120.7(3) ?
C16 C17 H17 119.6 ?
C18 C17 H17 119.6 ?
C17 C18 C13 119.4(3) ?
C17 C18 N3 125.7(3) ?
C13 C18 N3 114.9(3) y
N3 C19 C20 127.1(3) y
N3 C19 H19 116.5 ?
C20 C19 H19 116.5 ?
C19 C20 C31 122.9(3) y
C19 C20 C21 120.3(3) ?
C31 C20 C21 116.8(3) ?
N4 C21 C20 119.6(3) ?
N4 C21 C22 114.5(3) ?
C20 C21 C22 125.8(3) ?
C25 C22 C21 98.6(3) ?
C25 C22 C24 108.4(3) ?
C21 C22 C24 113.3(3) ?
C25 C22 C23 110.8(3) ?
C21 C22 C23 111.2(3) ?
C24 C22 C23 113.5(4) ?
C22 C23 H23A 109.5 ?
C22 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C22 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C22 C24 H24A 109.5 ?
C22 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C22 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C30 C25 C26 120.8(4) ?
C30 C25 C22 108.6(3) ?
C26 C25 C22 130.5(4) ?
C25 C26 C27 118.4(5) ?
C25 C26 H26 120.8 ?
C27 C26 H26 120.8 ?
C28 C27 C26 119.9(4) ?
C28 C27 H27 120.0 ?
C26 C27 H27 120.0 ?
C27 C28 C29 122.6(4) ?
C27 C28 H28 118.7 ?
C29 C28 H28 118.7 ?
C30 C29 C28 116.3(5) ?
C30 C29 H29 121.8 ?
C28 C29 H29 121.8 ?
C25 C30 C29 122.0(4) ?
C25 C30 N4 111.4(3) ?
C29 C30 N4 126.6(4) ?
N5 C31 C20 126.0(3) y
N5 C31 H31 117.0 ?
C20 C31 H31 117.0 ?
C33 C32 C37 119.1(3) ?
C33 C32 N5 125.8(3) ?
C37 C32 N5 115.1(3) y
C34 C33 C32 120.3(3) ?
C34 C33 H33 119.8 ?
C32 C33 H33 119.8 ?
C33 C34 C35 120.1(3) ?
C33 C34 H34 120.0 ?
C35 C34 H34 120.0 ?
C36 C35 C34 120.4(3) ?
C36 C35 H35 119.8 ?
C34 C35 H35 119.8 ?
C35 C36 C37 120.5(3) ?
C35 C36 H36 119.8 ?
C37 C36 H36 119.8 ?
C36 C37 C32 119.6(3) ?
C36 C37 N6 125.8(3) ?
C32 C37 N6 114.6(3) y
N6 C38 C11 126.2(3) y
N6 C38 H38 116.9 ?
C11 C38 H38 116.9 ?
Cl4A C39 Cl2A 116.7(5) ?
Cl4A C39 Cl3A 111.8(5) ?
Cl2A C39 Cl3A 110.0(4) ?
Cl4A C39 Cl3B 122.2(5) ?
Cl2A C39 Cl3B 106.3(4) ?
Cl3A C39 Cl3B 11.6(7) ?
Cl4A C39 Cl4B 21.0(6) ?
Cl2A C39 Cl4B 110.9(6) ?
Cl3A C39 Cl4B 97.3(6) ?
Cl3B C39 Cl4B 108.8(6) ?
Cl4A C39 Cl2B 109.1(7) ?
Cl2A C39 Cl2B 8.5(6) ?
Cl3A C39 Cl2B 111.5(5) ?
Cl3B C39 Cl2B 109.5(5) ?
Cl4B C39 Cl2B 102.4(7) ?
Cl4A C39 H39 105.8 ?
Cl2A C39 H39 105.8 ?
Cl3A C39 H39 105.8 ?
Cl3B C39 H39 96.9 ?
Cl4B C39 H39 125.9 ?
Cl2B C39 H39 112.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N3 1.950(3) y
Mn1 N6 1.953(3) y
Mn1 N2 1.955(2) y
Mn1 N5 1.966(2) y
Mn1 Cl1 2.3654(10) y
N1 C10 1.291(4) y
N1 C1 1.422(4) ?
N2 C12 1.318(4) y
N2 C13 1.420(4) y
N3 C19 1.322(4) y
N3 C18 1.416(4) y
N4 C21 1.291(4) y
N4 C30 1.425(4) ?
N5 C31 1.318(4) y
N5 C32 1.422(4) y
N6 C38 1.320(4) y
N6 C37 1.422(4) y
C1 C6 1.370(5) ?
C1 C2 1.389(5) ?
C2 C3 1.386(6) ?
C2 H2 0.9300 ?
C3 C4 1.356(6) ?
C3 H3 0.9300 ?
C4 C5 1.384(6) ?
C4 H4 0.9300 ?
C5 C6 1.371(5) ?
C5 H5 0.9300 ?
C6 C7 1.514(4) ?
C7 C8 1.519(5) ?
C7 C10 1.534(4) ?
C7 C9 1.549(5) ?
C8 H8A 0.9600 ?
C8 H8B 0.9600 ?
C8 H8C 0.9600 ?
C9 H9A 0.9600 ?
C9 H9B 0.9600 ?
C9 H9C 0.9600 ?
C10 C11 1.472(4) y
C11 C38 1.388(4) y
C11 C12 1.391(4) y
C12 H12 0.9300 ?
C13 C14 1.394(4) ?
C13 C18 1.402(4) ?
C14 C15 1.372(5) ?
C14 H14 0.9300 ?
C15 C16 1.383(5) ?
C15 H15 0.9300 ?
C16 C17 1.366(5) ?
C16 H16 0.9300 ?
C17 C18 1.389(5) ?
C17 H17 0.9300 ?
C19 C20 1.386(5) y
C19 H19 0.9300 ?
C20 C31 1.400(5) y
C20 C21 1.481(4) y
C21 C22 1.530(5) ?
C22 C25 1.505(5) ?
C22 C24 1.532(6) ?
C22 C23 1.534(5) ?
C23 H23A 0.9600 ?
C23 H23B 0.9600 ?
C23 H23C 0.9600 ?
C24 H24A 0.9600 ?
C24 H24B 0.9600 ?
C24 H24C 0.9600 ?
C25 C30 1.374(6) ?
C25 C26 1.381(5) ?
C26 C27 1.394(7) ?
C26 H26 0.9300 ?
C27 C28 1.365(7) ?
C27 H27 0.9300 ?
C28 C29 1.397(6) ?
C28 H28 0.9300 ?
C29 C30 1.383(5) ?
C29 H29 0.9300 ?
C31 H31 0.9300 ?
C32 C33 1.389(4) ?
C32 C37 1.410(4) ?
C33 C34 1.379(5) ?
C33 H33 0.9300 ?
C34 C35 1.383(5) ?
C34 H34 0.9300 ?
C35 C36 1.371(5) ?
C35 H35 0.9300 ?
C36 C37 1.382(5) ?
C36 H36 0.9300 ?
C38 H38 0.9300 ?
Cl2A C39 1.706(7) ?
Cl3A C39 1.722(8) ?
Cl4A C39 1.668(7) ?
Cl2B C39 1.776(10) ?
Cl3B C39 1.726(8) ?
Cl4B C39 1.769(9) ?
C39 H39 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C39 H39 Cl1 0.98 2.50 3.442(4) 160.9 .
C34 H34 Cl1 0.93 2.80 3.595(3) 144.6 3_657
C26 H26 Cg 0.93 2.97 3.834(5) 155 4_566
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_publ_flag
N3 Mn1 N2 C12 168.5(3) ?
N6 Mn1 N2 C12 10.1(3) ?
N5 Mn1 N2 C12 87.9(4) ?
Cl1 Mn1 N2 C12 -92.9(3) ?
N3 Mn1 N2 C13 -12.1(2) ?
N6 Mn1 N2 C13 -170.5(2) ?
N5 Mn1 N2 C13 -92.7(3) ?
Cl1 Mn1 N2 C13 86.53(19) ?
N6 Mn1 N3 C19 -91.6(4) ?
N2 Mn1 N3 C19 -170.5(3) ?
N5 Mn1 N3 C19 -14.2(3) ?
Cl1 Mn1 N3 C19 88.5(3) ?
N6 Mn1 N3 C18 91.5(3) ?
N2 Mn1 N3 C18 12.5(2) ?
N5 Mn1 N3 C18 168.9(2) ?
Cl1 Mn1 N3 C18 -88.39(19) ?
N3 Mn1 N5 C31 18.1(3) ?
N6 Mn1 N5 C31 176.4(3) ?
N2 Mn1 N5 C31 96.9(3) ?
Cl1 Mn1 N5 C31 -82.4(2) ?
N3 Mn1 N5 C32 -170.0(2) ?
N6 Mn1 N5 C32 -11.6(2) ?
N2 Mn1 N5 C32 -91.2(3) ?
Cl1 Mn1 N5 C32 89.61(19) ?
N3 Mn1 N6 C38 -89.8(4) ?
N2 Mn1 N6 C38 -12.4(3) ?
N5 Mn1 N6 C38 -168.9(3) ?
Cl1 Mn1 N6 C38 90.1(3) ?
N3 Mn1 N6 C37 91.3(3) ?
N2 Mn1 N6 C37 168.7(2) ?
N5 Mn1 N6 C37 12.2(2) ?
Cl1 Mn1 N6 C37 -88.78(19) ?
C10 N1 C1 C6 0.2(4) ?
C10 N1 C1 C2 179.7(4) ?
C6 C1 C2 C3 -0.1(7) ?
N1 C1 C2 C3 -179.5(4) ?
C1 C2 C3 C4 -0.4(7) ?
C2 C3 C4 C5 0.7(8) ?
C3 C4 C5 C6 -0.5(7) ?
C2 C1 C6 C5 0.2(6) ?
N1 C1 C6 C5 179.8(4) ?
C2 C1 C6 C7 -179.9(4) ?
N1 C1 C6 C7 -0.4(4) ?
C4 C5 C6 C1 0.1(6) ?
C4 C5 C6 C7 -179.7(4) ?
C1 C6 C7 C8 117.6(4) ?
C5 C6 C7 C8 -62.6(5) ?
C1 C6 C7 C10 0.4(4) ?
C5 C6 C7 C10 -179.8(4) ?
C1 C6 C7 C9 -116.8(4) ?
C5 C6 C7 C9 63.0(6) ?
C1 N1 C10 C11 -176.3(3) ?
C1 N1 C10 C7 0.1(4) ?
C6 C7 C10 N1 -0.3(4) ?
C8 C7 C10 N1 -118.0(4) ?
C9 C7 C10 N1 113.5(4) ?
C6 C7 C10 C11 175.9(3) ?
C8 C7 C10 C11 58.2(4) ?
C9 C7 C10 C11 -70.3(5) ?
N1 C10 C11 C38 15.4(5) ?
C7 C10 C11 C38 -160.5(3) ?
N1 C10 C11 C12 -168.1(3) ?
C7 C10 C11 C12 15.9(5) ?
C13 N2 C12 C11 178.4(3) y
Mn1 N2 C12 C11 -2.3(5) ?
C38 C11 C12 N2 -7.8(5) ?
C10 C11 C12 N2 176.0(3) ?
C12 N2 C13 C14 9.1(5) y
Mn1 N2 C13 C14 -170.3(3) ?
C12 N2 C13 C18 -171.0(3) ?
Mn1 N2 C13 C18 9.6(3) ?
C18 C13 C14 C15 0.2(5) ?
N2 C13 C14 C15 -179.9(3) ?
C13 C14 C15 C16 -1.0(5) ?
C14 C15 C16 C17 1.4(6) ?
C15 C16 C17 C18 -1.1(5) ?
C16 C17 C18 C13 0.4(5) ?
C16 C17 C18 N3 179.9(3) ?
C14 C13 C18 C17 0.1(5) ?
N2 C13 C18 C17 -179.8(3) ?
C14 C13 C18 N3 -179.5(3) ?
N2 C13 C18 N3 0.7(4) ?
C19 N3 C18 C17 -7.1(5) y
Mn1 N3 C18 C17 169.8(3) ?
C19 N3 C18 C13 172.4(3) ?
Mn1 N3 C18 C13 -10.6(3) ?
C18 N3 C19 C20 -179.2(3) y
Mn1 N3 C19 C20 4.2(5) ?
N3 C19 C20 C31 8.4(5) ?
N3 C19 C20 C21 -170.6(3) ?
C30 N4 C21 C20 -174.8(3) ?
C30 N4 C21 C22 3.5(4) ?
C19 C20 C21 N4 173.4(3) ?
C31 C20 C21 N4 -5.7(5) ?
C19 C20 C21 C22 -4.7(5) ?
C31 C20 C21 C22 176.3(3) ?
N4 C21 C22 C25 -2.5(4) ?
C20 C21 C22 C25 175.6(3) ?
N4 C21 C22 C24 -116.9(4) ?
C20 C21 C22 C24 61.2(5) ?
N4 C21 C22 C23 113.8(4) ?
C20 C21 C22 C23 -68.0(4) ?
C21 C22 C25 C30 0.5(4) ?
C24 C22 C25 C30 118.6(4) ?
C23 C22 C25 C30 -116.2(4) ?
C21 C22 C25 C26 -175.7(5) ?
C24 C22 C25 C26 -57.6(6) ?
C23 C22 C25 C26 67.7(6) ?
C30 C25 C26 C27 -0.7(7) ?
C22 C25 C26 C27 175.1(4) ?
C25 C26 C27 C28 0.6(8) ?
C26 C27 C28 C29 0.4(9) ?
C27 C28 C29 C30 -1.3(7) ?
C26 C25 C30 C29 -0.3(6) ?
C22 C25 C30 C29 -176.8(4) ?
C26 C25 C30 N4 178.0(4) ?
C22 C25 C30 N4 1.4(4) ?
C28 C29 C30 C25 1.2(6) ?
C28 C29 C30 N4 -176.8(4) ?
C21 N4 C30 C25 -3.1(4) ?
C21 N4 C30 C29 175.1(4) ?
C32 N5 C31 C20 176.4(3) y
Mn1 N5 C31 C20 -12.4(4) ?
C19 C20 C31 N5 -3.8(5) ?
C21 C20 C31 N5 175.2(3) ?
C31 N5 C32 C33 1.5(5) y
Mn1 N5 C32 C33 -170.6(3) ?
C31 N5 C32 C37 -179.0(3) ?
Mn1 N5 C32 C37 8.8(3) ?
C37 C32 C33 C34 -0.1(5) ?
N5 C32 C33 C34 179.3(3) ?
C32 C33 C34 C35 -0.5(5) ?
C33 C34 C35 C36 -0.2(5) ?
C34 C35 C36 C37 1.6(5) ?
C35 C36 C37 C32 -2.2(5) ?
C35 C36 C37 N6 178.7(3) ?
C33 C32 C37 C36 1.5(4) ?
N5 C32 C37 C36 -178.0(3) ?
C33 C32 C37 N6 -179.3(3) ?
N5 C32 C37 N6 1.2(4) ?
C38 N6 C37 C36 -10.5(5) y
Mn1 N6 C37 C36 168.4(3) ?
C38 N6 C37 C32 170.4(3) ?
Mn1 N6 C37 C32 -10.7(3) ?
C37 N6 C38 C11 -173.9(3) y
Mn1 N6 C38 C11 7.3(5) ?
C12 C11 C38 N6 5.1(5) ?
C10 C11 C38 N6 -178.5(3) ?
