#------------------------------------------------------------------------------
#$Date: 2019-11-24 07:18:05 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/78/4087896.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_4087896
loop_
_publ_author_name
'Al-Afyouni, Malik H.'
'Krishnan, V. Mahesh'
'Arman, Hadi D.'
'Tonzetich, Zachary J.'
_publ_section_title
;
 Synthesis and Reactivity of Manganese(II) Complexes Containing
 N-Heterocyclic Carbene Ligands
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5088
_journal_paper_doi               10.1021/acs.organomet.5b00684
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C68 H84 Cl2 Mn2 N4'
_chemical_formula_sum            'C68 H84 Cl2 Mn2 N4'
_chemical_formula_weight         1138.17
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                113.430(8)
_cell_angle_beta                 101.278(7)
_cell_angle_gamma                100.916(7)
_cell_formula_units_Z            3
_cell_length_a                   13.9188(7)
_cell_length_b                   22.0513(10)
_cell_length_c                   22.4882(15)
_cell_measurement_reflns_used    27624
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     5930.8(8)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40017
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.591
_refine_diff_density_rms         '0.070 ===END'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         21995
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+7.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                14505
_reflns_number_total             21995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00684_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        5930.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4087896
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn2 Mn 0.50878(4) 0.42076(2) 0.45501(3) 0.02751(13) Uani 1 1 d .
Mn3 Mn 0.94887(4) 0.96051(2) 0.54062(3) 0.03167(14) Uani 1 1 d .
Cl2 Cl 0.36755(6) 0.47182(4) 0.45732(4) 0.0341(2) Uani 1 1 d .
Cl3 Cl 0.93409(7) 1.06237(4) 0.52776(5) 0.0422(2) Uani 1 1 d .
N3 N 0.4766(2) 0.33550(12) 0.29546(13) 0.0272(6) Uani 1 1 d .
N6 N 0.7061(2) 0.88210(13) 0.48568(13) 0.0258(6) Uani 1 1 d .
N5 N 0.7937(2) 0.81180(12) 0.48342(13) 0.0260(6) Uani 1 1 d .
N4 N 0.6334(2) 0.39353(12) 0.34643(13) 0.0271(6) Uani 1 1 d .
C71 C 0.6928(3) 0.77705(16) 0.47227(17) 0.0297(8) Uani 1 1 d .
H71A H 0.6681 0.7317 0.4652 0.036 Uiso 1 1 calc R
C90 C 0.6828(3) 0.99775(16) 0.53423(18) 0.0305(8) Uani 1 1 d .
C73 C 0.8771(3) 0.78174(15) 0.47779(17) 0.0288(8) Uani 1 1 d .
C72 C 0.6378(3) 0.82071(15) 0.47352(16) 0.0299(8) Uani 1 1 d .
H72A H 0.5676 0.8118 0.4675 0.036 Uiso 1 1 calc R
C78 C 0.9242(3) 0.76906(15) 0.53085(17) 0.0292(8) Uani 1 1 d .
C51 C 0.7249(2) 0.44965(15) 0.39347(16) 0.0272(7) Uani 1 1 d .
C85 C 0.6717(2) 0.93764(15) 0.47778(17) 0.0282(8) Uani 1 1 d .
C35 C 0.5400(2) 0.38556(14) 0.35716(16) 0.0255(7) Uani 1 1 d .
C44 C 0.3189(3) 0.24578(16) 0.26744(16) 0.0296(8) Uani 1 1 d .
C57 C 0.7529(2) 0.38206(15) 0.46050(17) 0.0301(8) Uani 1 1 d .
H57A H 0.6780 0.3679 0.4495 0.036 Uiso 1 1 calc R
C38 C 0.3663(3) 0.31259(16) 0.27825(16) 0.0308(8) Uani 1 1 d .
C70 C 0.8026(3) 0.87827(15) 0.49300(16) 0.0261(7) Uani 1 1 d .
C82 C 0.8854(3) 0.77811(16) 0.59116(17) 0.0314(8) Uani 1 1 d .
H82A H 0.8428 0.8094 0.5953 0.038 Uiso 1 1 calc R
C91 C 0.6193(3) 0.86112(17) 0.34923(17) 0.0360(9) Uani 1 1 d .
H91A H 0.6497 0.8316 0.3651 0.043 Uiso 1 1 calc R
C55 C 0.8381(3) 0.55956(16) 0.42404(19) 0.0365(9) Uani 1 1 d .
H55A H 0.8571 0.5983 0.4170 0.044 Uiso 1 1 calc R
C52 C 0.7836(2) 0.44445(15) 0.44756(17) 0.0282(7) Uani 1 1 d .
C56 C 0.7489(3) 0.50654(15) 0.38017(17) 0.0319(8) Uani 1 1 d .
C89 C 0.6447(3) 1.04788(17) 0.52348(19) 0.0368(9) Uani 1 1 d .
H89A H 0.6505 1.0889 0.5604 0.044 Uiso 1 1 calc R
C48 C 0.3769(3) 0.19652(16) 0.27512(17) 0.0343(8) Uani 1 1 d .
H48A H 0.4495 0.2230 0.2979 0.041 Uiso 1 1 calc R
C37 C 0.6282(3) 0.34991(15) 0.28070(17) 0.0324(8) Uani 1 1 d .
H37A H 0.6825 0.3468 0.2625 0.039 Uiso 1 1 calc R
C58 C 0.7970(3) 0.39776(17) 0.53393(18) 0.0381(9) Uani 1 1 d .
H58A H 0.7769 0.4355 0.5627 0.057 Uiso 1 1 calc R
H58B H 0.8705 0.4102 0.5457 0.057 Uiso 1 1 calc R
H58C H 0.7717 0.3576 0.5399 0.057 Uiso 1 1 calc R
C42 C 0.2122(3) 0.22399(17) 0.24690(17) 0.0341(8) Uani 1 1 d .
H42A H 0.1780 0.1793 0.2379 0.041 Uiso 1 1 calc R
C94 C 0.7330(3) 1.00917(16) 0.60562(18) 0.0348(8) Uani 1 1 d .
H94A H 0.7931 0.9922 0.6045 0.042 Uiso 1 1 calc R
C74 C 0.9073(3) 0.76611(16) 0.41861(18) 0.0330(8) Uani 1 1 d .
C53 C 0.8716(3) 0.49928(16) 0.48991(18) 0.0325(8) Uani 1 1 d .
H53A H 0.9128 0.4980 0.5270 0.039 Uiso 1 1 calc R
C84 C 0.8183(3) 0.70804(17) 0.57896(19) 0.0382(9) Uani 1 1 d .
H84A H 0.7644 0.6884 0.5368 0.057 Uiso 1 1 calc R
H84B H 0.7890 0.7145 0.6155 0.057 Uiso 1 1 calc R
H84C H 0.8596 0.6774 0.5770 0.057 Uiso 1 1 calc R
C54 C 0.8982(3) 0.55545(16) 0.47735(19) 0.0368(9) Uani 1 1 d .
H54A H 0.9580 0.5912 0.5056 0.044 Uiso 1 1 calc R
C60 C 0.6814(3) 0.51401(17) 0.32416(19) 0.0391(9) Uani 1 1 d .
H60A H 0.6258 0.4705 0.2972 0.047 Uiso 1 1 calc R
C39 C 0.3120(3) 0.35720(16) 0.26985(17) 0.0336(8) Uani 1 1 d .
C86 C 0.6264(3) 0.92585(17) 0.41149(18) 0.0317(8) Uani 1 1 d .
C59 C 0.7828(3) 0.32132(16) 0.41249(19) 0.0373(9) Uani 1 1 d .
H59A H 0.7534 0.3121 0.3663 0.056 Uiso 1 1 calc R
H59B H 0.7576 0.2809 0.4181 0.056 Uiso 1 1 calc R
H59C H 0.8562 0.3331 0.4231 0.056 Uiso 1 1 calc R
C88 C 0.5989(3) 1.03706(18) 0.4587(2) 0.0413(10) Uani 1 1 d .
H88A H 0.5730 1.0707 0.4523 0.050 Uiso 1 1 calc R
C77 C 1.0070(3) 0.74324(17) 0.52462(19) 0.0361(9) Uani 1 1 d .
H77A H 1.0410 0.7351 0.5593 0.043 Uiso 1 1 calc R
C64 C 0.5335(3) 0.30718(16) 0.50930(19) 0.0359(9) Uani 1 1 d .
C87 C 0.5907(3) 0.97686(18) 0.4030(2) 0.0404(9) Uani 1 1 d .
H87A H 0.5609 0.9708 0.3594 0.049 Uiso 1 1 calc R
C36 C 0.5294(3) 0.31314(16) 0.24855(18) 0.0335(8) Uani 1 1 d .
H36A H 0.5017 0.2793 0.2036 0.040 Uiso 1 1 calc R
C63 C 0.4675(3) 0.34043(16) 0.48423(18) 0.0348(9) Uani 1 1 d .
H63A H 0.3985 0.3251 0.4803 0.042 Uiso 1 1 calc R
C41 C 0.1561(3) 0.26709(17) 0.23955(18) 0.0394(9) Uani 1 1 d .
H41A H 0.0848 0.2518 0.2267 0.047 Uiso 1 1 calc R
C45 C 0.3650(3) 0.42767(17) 0.2763(2) 0.0415(10) Uani 1 1 d .
H45A H 0.4293 0.4478 0.3136 0.050 Uiso 1 1 calc R
C103 C 0.9222(3) 0.97818(19) 0.71947(19) 0.0409(9) Uani 1 1 d .
H10A H 0.8957 0.9303 0.6948 0.049 Uiso 1 1 calc R
C40 C 0.2054(3) 0.33285(17) 0.25118(18) 0.0396(9) Uani 1 1 d .
H40A H 0.1668 0.3617 0.2465 0.048 Uiso 1 1 calc R
C83 C 0.9707(3) 0.80840(19) 0.65801(19) 0.0433(10) Uani 1 1 d .
H83A H 1.0132 0.8523 0.6661 0.065 Uiso 1 1 calc R
H83B H 1.0115 0.7774 0.6556 0.065 Uiso 1 1 calc R
H83C H 0.9412 0.8146 0.6944 0.065 Uiso 1 1 calc R
C93 C 0.5080(3) 0.8203(2) 0.3074(2) 0.0515(11) Uani 1 1 d .
H93A H 0.4713 0.8096 0.3357 0.077 Uiso 1 1 calc R
H93B H 0.5057 0.7781 0.2704 0.077 Uiso 1 1 calc R
H93C H 0.4769 0.8474 0.2898 0.077 Uiso 1 1 calc R
C76 C 1.0399(3) 0.72948(17) 0.4681(2) 0.0416(9) Uani 1 1 d .
H76A H 1.0963 0.7128 0.4652 0.050 Uiso 1 1 calc R
C69 C 0.5673(3) 0.25492(16) 0.46797(19) 0.0381(9) Uani 1 1 d .
H69A H 0.5463 0.2399 0.4213 0.046 Uiso 1 1 calc R
C49 C 0.3407(3) 0.16380(19) 0.3184(2) 0.0470(10) Uani 1 1 d .
H49A H 0.3461 0.1996 0.3620 0.071 Uiso 1 1 calc R
H49B H 0.3827 0.1356 0.3245 0.071 Uiso 1 1 calc R
H49C H 0.2706 0.1357 0.2960 0.071 Uiso 1 1 calc R
C65 C 0.5696(3) 0.32735(18) 0.5792(2) 0.0425(10) Uani 1 1 d .
H65A H 0.5501 0.3627 0.6090 0.051 Uiso 1 1 calc R
C98 C 0.9948(3) 1.01353(19) 0.6991(2) 0.0443(11) Uani 1 1 d .
C79 C 0.8510(3) 0.77573(18) 0.35956(18) 0.0408(9) Uani 1 1 d .
H79A H 0.8372 0.8204 0.3784 0.049 Uiso 1 1 calc R
C95 C 0.7705(3) 1.08453(19) 0.6581(2) 0.0512(11) Uani 1 1 d .
H95A H 0.8166 1.1107 0.6443 0.077 Uiso 1 1 calc R
H95B H 0.8056 1.0883 0.7013 0.077 Uiso 1 1 calc R
H95C H 0.7129 1.1023 0.6620 0.077 Uiso 1 1 calc R
C75 C 0.9897(3) 0.74027(18) 0.4156(2) 0.0432(10) Uani 1 1 d .
H75A H 1.0120 0.7299 0.3773 0.052 Uiso 1 1 calc R
C97 C 1.0286(3) 0.9821(2) 0.64115(18) 0.0399(9) Uani 1 1 d .
H97A H 1.0892 0.9703 0.6478 0.048 Uiso 1 1 calc R
C50 C 0.3687(3) 0.13961(18) 0.2062(2) 0.0471(10) Uani 1 1 d .
H50A H 0.3910 0.1601 0.1788 0.071 Uiso 1 1 calc R
H50B H 0.2987 0.1112 0.1839 0.071 Uiso 1 1 calc R
H50C H 0.4112 0.1117 0.2124 0.071 Uiso 1 1 calc R
C96 C 0.6609(3) 0.9667(2) 0.6275(2) 0.0456(10) Uani 1 1 d .
H96A H 0.6386 0.9190 0.5944 0.068 Uiso 1 1 calc R
H96B H 0.6025 0.9835 0.6311 0.068 Uiso 1 1 calc R
H96C H 0.6964 0.9710 0.6708 0.068 Uiso 1 1 calc R
C67 C 0.6645(3) 0.2458(2) 0.5630(2) 0.0537(12) Uani 1 1 d .
H67A H 0.7080 0.2256 0.5804 0.064 Uiso 1 1 calc R
C66 C 0.6320(3) 0.29743(19) 0.6055(2) 0.0475(11) Uani 1 1 d .
H66A H 0.6528 0.3118 0.6521 0.057 Uiso 1 1 calc R
C68 C 0.6305(3) 0.22491(18) 0.4938(2) 0.0485(11) Uani 1 1 d .
H68A H 0.6510 0.1899 0.4644 0.058 Uiso 1 1 calc R
C102 C 0.8889(3) 1.0114(2) 0.7742(2) 0.0488(11) Uani 1 1 d .
H10B H 0.8412 0.9859 0.7856 0.059 Uiso 1 1 calc R
C92 C 0.6809(3) 0.8792(2) 0.3063(2) 0.0494(11) Uani 1 1 d .
H92A H 0.7505 0.9046 0.3339 0.074 Uiso 1 1 calc R
H92B H 0.6513 0.9069 0.2888 0.074 Uiso 1 1 calc R
H92C H 0.6795 0.8374 0.2692 0.074 Uiso 1 1 calc R
C61 C 0.6328(3) 0.57136(18) 0.3536(2) 0.0478(10) Uani 1 1 d .
H61A H 0.5970 0.5623 0.3830 0.072 Uiso 1 1 calc R
H61B H 0.5855 0.5729 0.3173 0.072 Uiso 1 1 calc R
H61C H 0.6855 0.6150 0.3791 0.072 Uiso 1 1 calc R
C80 C 0.7478(3) 0.71972(19) 0.31862(19) 0.0489(11) Uani 1 1 d .
H80A H 0.7075 0.7185 0.3485 0.073 Uiso 1 1 calc R
H80B H 0.7592 0.6756 0.2972 0.073 Uiso 1 1 calc R
H80C H 0.7118 0.7300 0.2845 0.073 Uiso 1 1 calc R
C46 C 0.3922(3) 0.41913(19) 0.2113(2) 0.0514(11) Uani 1 1 d .
H46A H 0.4324 0.3876 0.2015 0.077 Uiso 1 1 calc R
H46B H 0.4308 0.4632 0.2173 0.077 Uiso 1 1 calc R
H46C H 0.3303 0.4012 0.1742 0.077 Uiso 1 1 calc R
C47 C 0.3013(3) 0.47805(19) 0.2928(2) 0.0550(12) Uani 1 1 d .
H47A H 0.2849 0.4831 0.3338 0.082 Uiso 1 1 calc R
H47B H 0.2391 0.4604 0.2561 0.082 Uiso 1 1 calc R
H47C H 0.3398 0.5222 0.2990 0.082 Uiso 1 1 calc R
C99 C 1.0309(3) 1.0852(2) 0.7401(2) 0.0549(12) Uani 1 1 d .
H99A H 1.0806 1.1113 0.7305 0.066 Uiso 1 1 calc R
C101 C 0.9257(4) 1.0817(2) 0.8117(2) 0.0555(12) Uani 1 1 d .
H10C H 0.9033 1.1043 0.8486 0.067 Uiso 1 1 calc R
C62 C 0.7383(4) 0.5262(2) 0.2764(2) 0.0574(12) Uani 1 1 d .
H62A H 0.7665 0.4888 0.2576 0.086 Uiso 1 1 calc R
H62B H 0.7927 0.5690 0.3012 0.086 Uiso 1 1 calc R
H62C H 0.6913 0.5283 0.2403 0.086 Uiso 1 1 calc R
C100 C 0.9969(4) 1.1188(2) 0.7939(3) 0.0617(14) Uani 1 1 d .
H10D H 1.0217 1.1667 0.8186 0.074 Uiso 1 1 calc R
C81 C 0.9130(4) 0.7770(2) 0.3107(2) 0.0592(13) Uani 1 1 d .
H81A H 0.9782 0.8118 0.3356 0.089 Uiso 1 1 calc R
H81B H 0.8762 0.7873 0.2770 0.089 Uiso 1 1 calc R
H81C H 0.9237 0.7326 0.2890 0.089 Uiso 1 1 calc R
Mn1 Mn 0.46010(5) 0.06761(3) -0.00169(3) 0.03955(15) Uani 1 1 d .
Cl1 Cl 0.57738(8) 0.00994(6) -0.05004(5) 0.0508(3) Uani 1 1 d .
N1 N 0.2322(2) 0.04990(14) -0.08322(13) 0.0334(7) Uani 1 1 d .
N2 N 0.3313(2) 0.05496(14) -0.14319(14) 0.0327(7) Uani 1 1 d .
C9 C 0.1749(3) 0.10205(17) 0.01698(16) 0.0320(8) Uani 1 1 d .
C8 C 0.1345(3) 0.09452(19) 0.06616(17) 0.0380(9) Uani 1 1 d .
H8A H 0.1225 0.1323 0.0983 0.046 Uiso 1 1 calc R
C2 C 0.1753(3) 0.05285(19) -0.13940(17) 0.0396(9) Uani 1 1 d .
H2A H 0.1073 0.0531 -0.1490 0.048 Uiso 1 1 calc R
C4 C 0.1918(3) 0.04368(17) -0.03075(16) 0.0309(8) Uani 1 1 d .
C3 C 0.2378(3) 0.05525(19) -0.17687(18) 0.0396(9) Uani 1 1 d .
H3A H 0.2212 0.0568 -0.2182 0.048 Uiso 1 1 calc R
C1 C 0.3291(3) 0.05176(16) -0.08416(17) 0.0304(8) Uani 1 1 d .
C16 C 0.4152(3) 0.04902(18) -0.17173(17) 0.0347(8) Uani 1 1 d .
C13 C 0.1970(3) 0.17205(17) 0.01564(17) 0.0378(9) Uani 1 1 d .
H13A H 0.2385 0.1717 -0.0150 0.045 Uiso 1 1 calc R
C21 C 0.4075(3) -0.01358(19) -0.22429(18) 0.0388(9) Uani 1 1 d .
C5 C 0.1672(3) -0.02115(18) -0.03084(19) 0.0369(9) Uani 1 1 d .
C7 C 0.1121(3) 0.0320(2) 0.06813(19) 0.0437(10) Uani 1 1 d .
H7A H 0.0854 0.0278 0.1016 0.052 Uiso 1 1 calc R
C6 C 0.1291(3) -0.0247(2) 0.0207(2) 0.0433(10) Uani 1 1 d .
H6A H 0.1146 -0.0663 0.0233 0.052 Uiso 1 1 calc R
C25 C 0.3148(4) -0.07645(19) -0.25190(19) 0.0472(10) Uani 1 1 d .
H25A H 0.2644 -0.0619 -0.2289 0.057 Uiso 1 1 calc R
C17 C 0.5026(3) 0.1067(2) -0.1459(2) 0.0488(11) Uani 1 1 d .
C22 C 0.5096(4) 0.1760(2) -0.0897(2) 0.0651(15) Uani 1 1 d .
H22A H 0.4804 0.1666 -0.0568 0.078 Uiso 1 1 calc R
C18 C 0.5811(3) 0.0959(3) -0.1763(2) 0.0623(14) Uani 1 1 d .
H18A H 0.6405 0.1323 -0.1611 0.075 Uiso 1 1 calc R
C10 C 0.1804(4) -0.08363(19) -0.0852(2) 0.0552(11) Uani 1 1 d .
H10E H 0.2460 -0.0692 -0.0930 0.066 Uiso 1 1 calc R
C20 C 0.4884(4) -0.0189(3) -0.2513(2) 0.0556(12) Uani 1 1 d .
H20A H 0.4834 -0.0606 -0.2871 0.067 Uiso 1 1 calc R
C11 C 0.0952(4) -0.1110(2) -0.1521(2) 0.0663(14) Uani 1 1 d .
H11A H 0.0934 -0.0743 -0.1647 0.099 Uiso 1 1 calc R
H11B H 0.0304 -0.1276 -0.1464 0.099 Uiso 1 1 calc R
H11C H 0.1082 -0.1480 -0.1870 0.099 Uiso 1 1 calc R
C19 C 0.5724(4) 0.0332(3) -0.2277(2) 0.0665(14) Uani 1 1 d .
H19A H 0.6263 0.0274 -0.2461 0.080 Uiso 1 1 calc R
C15 C 0.2547(4) 0.2329(2) 0.0866(2) 0.0700(15) Uani 1 1 d .
H15A H 0.3191 0.2269 0.1040 0.105 Uiso 1 1 calc R
H15B H 0.2141 0.2341 0.1168 0.105 Uiso 1 1 calc R
H15C H 0.2670 0.2756 0.0832 0.105 Uiso 1 1 calc R
C27 C 0.2647(4) -0.1031(3) -0.3281(2) 0.0724(15) Uani 1 1 d .
H27A H 0.2482 -0.0663 -0.3364 0.109 Uiso 1 1 calc R
H27B H 0.2031 -0.1404 -0.3434 0.109 Uiso 1 1 calc R
H27C H 0.3114 -0.1194 -0.3524 0.109 Uiso 1 1 calc R
C14 C 0.0981(4) 0.1852(2) -0.0098(3) 0.0703(15) Uani 1 1 d .
H14A H 0.0607 0.1489 -0.0546 0.105 Uiso 1 1 calc R
H14B H 0.1132 0.2288 -0.0113 0.105 Uiso 1 1 calc R
H14C H 0.0573 0.1862 0.0203 0.105 Uiso 1 1 calc R
C23 C 0.4463(5) 0.2135(2) -0.1164(2) 0.093(2) Uani 1 1 d .
H23A H 0.3767 0.1844 -0.1390 0.140 Uiso 1 1 calc R
H23B H 0.4741 0.2247 -0.1479 0.140 Uiso 1 1 calc R
H23C H 0.4479 0.2554 -0.0792 0.140 Uiso 1 1 calc R
C12 C 0.1832(5) -0.1421(2) -0.0647(3) 0.095(2) Uani 1 1 d .
H12A H 0.2372 -0.1249 -0.0230 0.143 Uiso 1 1 calc R
H12B H 0.1954 -0.1795 -0.0998 0.143 Uiso 1 1 calc R
H12C H 0.1187 -0.1582 -0.0584 0.143 Uiso 1 1 calc R
C26 C 0.3417(5) -0.1330(2) -0.2359(3) 0.092(2) Uani 1 1 d .
H26A H 0.3716 -0.1148 -0.1877 0.138 Uiso 1 1 calc R
H26B H 0.3899 -0.1493 -0.2587 0.138 Uiso 1 1 calc R
H26C H 0.2806 -0.1707 -0.2511 0.138 Uiso 1 1 calc R
C28 C 0.5245(4) 0.16869(17) 0.08322(16) 0.0533(11) Uani 1 1 d U
H28A H 0.5353 0.1676 0.1249 0.064 Uiso 1 1 calc R
C29 C 0.5553(3) 0.23932(15) 0.09008(18) 0.0794(14) Uani 1 1 d GU
C30 C 0.6593(3) 0.2739(2) 0.12203(18) 0.1018(17) Uani 1 1 d GU
H30A H 0.7022 0.2526 0.1380 0.122 Uiso 1 1 calc R
C31 C 0.6990(3) 0.3405(2) 0.13009(19) 0.1075(19) Uani 1 1 d GU
H31A H 0.7686 0.3636 0.1515 0.129 Uiso 1 1 calc R
C32 C 0.6348(4) 0.37235(16) 0.1062(2) 0.117(2) Uani 1 1 d GU
H32A H 0.6614 0.4169 0.1116 0.140 Uiso 1 1 calc R
C33 C 0.5309(3) 0.33773(19) 0.0743(2) 0.1028(17) Uani 1 1 d GU
H33A H 0.4879 0.3591 0.0583 0.123 Uiso 1 1 calc R
C34 C 0.4911(2) 0.27122(19) 0.06621(18) 0.0803(14) Uani 1 1 d GU
H34A H 0.4215 0.2481 0.0448 0.096 Uiso 1 1 calc R
C24 C 0.6223(4) 0.2208(3) -0.0516(3) 0.098(2) Uani 1 1 d .
H24A H 0.6597 0.1955 -0.0349 0.146 Uiso 1 1 calc R
H24B H 0.6247 0.2626 -0.0141 0.146 Uiso 1 1 calc R
H24C H 0.6528 0.2321 -0.0821 0.146 Uiso 1 1 calc R
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'
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
C63 Mn2 C35 114.07(12) . .
C63 Mn2 Cl2 116.10(10) . 2_666
C35 Mn2 Cl2 113.56(8) . 2_666
C63 Mn2 Cl2 105.15(10) . .
C35 Mn2 Cl2 112.84(9) . .
Cl2 Mn2 Cl2 92.81(3) 2_666 .
C97 Mn3 C70 115.61(12) . .
C97 Mn3 Cl3 113.83(11) . .
C70 Mn3 Cl3 111.75(9) . .
C97 Mn3 Cl3 107.84(11) . 2_776
C70 Mn3 Cl3 111.85(10) . 2_776
Cl3 Mn3 Cl3 93.80(4) . 2_776
Mn2 Cl2 Mn2 87.19(3) 2_666 .
Mn3 Cl3 Mn3 86.20(3) . 2_776
C35 N3 C36 112.2(3) . .
C35 N3 C38 124.4(3) . .
C36 N3 C38 123.1(3) . .
C70 N6 C72 111.9(3) . .
C70 N6 C85 124.8(2) . .
C72 N6 C85 122.2(3) . .
C70 N5 C71 110.5(3) . .
C70 N5 C73 123.0(3) . .
C71 N5 C73 126.1(3) . .
C35 N4 C37 112.3(3) . .
C35 N4 C51 124.1(3) . .
C37 N4 C51 122.6(3) . .
C72 C71 N5 107.3(3) . .
C72 C71 H71A 126.4 . .
N5 C71 H71A 126.4 . .
C85 C90 C89 117.4(3) . .
C85 C90 C94 121.8(3) . .
C89 C90 C94 120.8(3) . .
C78 C73 C74 122.7(3) . .
C78 C73 N5 119.2(3) . .
C74 C73 N5 118.2(3) . .
C71 C72 N6 106.4(3) . .
C71 C72 H72A 126.8 . .
N6 C72 H72A 126.8 . .
C77 C78 C73 117.1(3) . .
C77 C78 C82 119.5(3) . .
C73 C78 C82 123.4(3) . .
C52 C51 C56 123.7(3) . .
C52 C51 N4 119.8(3) . .
C56 C51 N4 116.5(3) . .
C90 C85 C86 123.1(3) . .
C90 C85 N6 120.1(3) . .
C86 C85 N6 116.8(3) . .
N4 C35 N3 102.5(3) . .
N4 C35 Mn2 127.1(2) . .
N3 C35 Mn2 128.0(2) . .
C42 C44 C38 116.9(3) . .
C42 C44 C48 119.4(3) . .
C38 C44 C48 123.7(3) . .
C58 C57 C52 112.9(3) . .
C58 C57 C59 111.1(3) . .
C52 C57 C59 110.0(3) . .
C58 C57 H57A 107.5 . .
C52 C57 H57A 107.5 . .
C59 C57 H57A 107.5 . .
C39 C38 C44 123.3(3) . .
C39 C38 N3 118.1(3) . .
C44 C38 N3 118.5(3) . .
N6 C70 N5 103.9(3) . .
N6 C70 Mn3 130.3(2) . .
N5 C70 Mn3 123.2(2) . .
C78 C82 C83 113.5(3) . .
C78 C82 C84 109.5(3) . .
C83 C82 C84 108.8(3) . .
C78 C82 H82A 108.3 . .
C83 C82 H82A 108.3 . .
C84 C82 H82A 108.3 . .
C86 C91 C92 110.9(3) . .
C86 C91 C93 111.3(3) . .
C92 C91 C93 111.4(3) . .
C86 C91 H91A 107.7 . .
C92 C91 H91A 107.7 . .
C93 C91 H91A 107.7 . .
C54 C55 C56 120.9(3) . .
C54 C55 H55A 119.5 . .
C56 C55 H55A 119.5 . .
C51 C52 C53 117.0(3) . .
C51 C52 C57 121.6(3) . .
C53 C52 C57 121.5(3) . .
C55 C56 C51 116.6(3) . .
C55 C56 C60 119.8(3) . .
C51 C56 C60 123.5(3) . .
C88 C89 C90 120.5(4) . .
C88 C89 H89A 119.8 . .
C90 C89 H89A 119.8 . .
C44 C48 C50 111.3(3) . .
C44 C48 C49 112.5(3) . .
C50 C48 C49 109.4(3) . .
C44 C48 H48A 107.8 . .
C50 C48 H48A 107.8 . .
C49 C48 H48A 107.8 . .
C36 C37 N4 106.5(3) . .
C36 C37 H37A 126.7 . .
N4 C37 H37A 126.7 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C41 C42 C44 121.5(3) . .
C41 C42 H42A 119.3 . .
C44 C42 H42A 119.3 . .
C95 C94 C90 113.8(3) . .
C95 C94 C96 110.1(3) . .
C90 C94 C96 110.8(3) . .
C95 C94 H94A 107.3 . .
C90 C94 H94A 107.3 . .
C96 C94 H94A 107.3 . .
C75 C74 C73 117.1(3) . .
C75 C74 C79 120.8(3) . .
C73 C74 C79 122.1(3) . .
C54 C53 C52 120.6(3) . .
C54 C53 H53A 119.7 . .
C52 C53 H53A 119.7 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C55 C54 C53 121.1(3) . .
C55 C54 H54A 119.4 . .
C53 C54 H54A 119.4 . .
C56 C60 C61 110.4(3) . .
C56 C60 C62 112.6(4) . .
C61 C60 C62 111.1(3) . .
C56 C60 H60A 107.5 . .
C61 C60 H60A 107.5 . .
C62 C60 H60A 107.5 . .
C40 C39 C38 116.9(3) . .
C40 C39 C45 120.7(3) . .
C38 C39 C45 122.3(3) . .
C87 C86 C85 117.7(3) . .
C87 C86 C91 119.3(3) . .
C85 C86 C91 122.9(3) . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C89 C88 C87 120.8(3) . .
C89 C88 H88A 119.6 . .
C87 C88 H88A 119.6 . .
C76 C77 C78 121.2(3) . .
C76 C77 H77A 119.4 . .
C78 C77 H77A 119.4 . .
C69 C64 C65 115.3(4) . .
C69 C64 C63 124.0(3) . .
C65 C64 C63 120.8(4) . .
C86 C87 C88 120.4(3) . .
C86 C87 H87A 119.8 . .
C88 C87 H87A 119.8 . .
C37 C36 N3 106.4(3) . .
C37 C36 H36A 126.8 . .
N3 C36 H36A 126.8 . .
C64 C63 Mn2 128.1(2) . .
C64 C63 H63A 116.0 . .
Mn2 C63 H63A 116.0 . .
C40 C41 C42 120.0(3) . .
C40 C41 H41A 120.0 . .
C42 C41 H41A 120.0 . .
C39 C45 C47 113.0(3) . .
C39 C45 C46 110.2(3) . .
C47 C45 C46 110.2(3) . .
C39 C45 H45A 107.8 . .
C47 C45 H45A 107.8 . .
C46 C45 H45A 107.8 . .
C102 C103 C98 123.0(4) . .
C102 C103 H10A 118.5 . .
C98 C103 H10A 118.5 . .
C41 C40 C39 121.4(3) . .
C41 C40 H40A 119.3 . .
C39 C40 H40A 119.3 . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C91 C93 H93A 109.5 . .
C91 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C91 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C77 C76 C75 120.3(4) . .
C77 C76 H76A 119.9 . .
C75 C76 H76A 119.9 . .
C68 C69 C64 122.2(4) . .
C68 C69 H69A 118.9 . .
C64 C69 H69A 118.9 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C66 C65 C64 123.0(4) . .
C66 C65 H65A 118.5 . .
C64 C65 H65A 118.5 . .
C99 C98 C103 114.0(4) . .
C99 C98 C97 120.6(4) . .
C103 C98 C97 125.4(3) . .
C74 C79 C81 113.4(4) . .
C74 C79 C80 112.0(3) . .
C81 C79 C80 108.3(3) . .
C74 C79 H79A 107.6 . .
C81 C79 H79A 107.6 . .
C80 C79 H79A 107.6 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C74 C75 C76 121.5(4) . .
C74 C75 H75A 119.3 . .
C76 C75 H75A 119.3 . .
C98 C97 Mn3 124.1(3) . .
C98 C97 H97A 118.0 . .
Mn3 C97 H97A 118.0 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C94 C96 H96A 109.5 . .
C94 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C94 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C66 C67 C68 118.2(4) . .
C66 C67 H67A 120.9 . .
C68 C67 H67A 120.9 . .
C65 C66 C67 120.2(4) . .
C65 C66 H66A 119.9 . .
C67 C66 H66A 119.9 . .
C69 C68 C67 121.1(4) . .
C69 C68 H68A 119.4 . .
C67 C68 H68A 119.4 . .
C101 C102 C103 120.4(4) . .
C101 C102 H10B 119.8 . .
C103 C102 H10B 119.8 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C100 C99 C98 123.3(4) . .
C100 C99 H99A 118.3 . .
C98 C99 H99A 118.3 . .
C102 C101 C100 118.9(5) . .
C102 C101 H10C 120.5 . .
C100 C101 H10C 120.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C99 C100 C101 120.3(4) . .
C99 C100 H10D 119.8 . .
C101 C100 H10D 119.8 . .
C79 C81 H81A 109.5 . .
C79 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C79 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C28 Mn1 C1 118.01(14) . .
C28 Mn1 Cl1 117.69(14) . .
C1 Mn1 Cl1 109.07(10) . .
C28 Mn1 Cl1 104.16(10) . 2_655
C1 Mn1 Cl1 113.04(9) . 2_655
Cl1 Mn1 Cl1 91.66(4) . 2_655
Mn1 Cl1 Mn1 88.34(4) . 2_655
C1 N1 C2 112.0(3) . .
C1 N1 C4 123.8(3) . .
C2 N1 C4 124.2(3) . .
C1 N2 C3 111.1(3) . .
C1 N2 C16 124.8(3) . .
C3 N2 C16 123.6(3) . .
C8 C9 C4 117.8(3) . .
C8 C9 C13 119.4(3) . .
C4 C9 C13 122.8(3) . .
C7 C8 C9 120.9(4) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C3 C2 N1 106.0(4) . .
C3 C2 H2A 127.0 . .
N1 C2 H2A 127.0 . .
C5 C4 C9 122.4(3) . .
C5 C4 N1 118.7(3) . .
C9 C4 N1 118.8(3) . .
C2 C3 N2 107.5(3) . .
C2 C3 H3A 126.3 . .
N2 C3 H3A 126.3 . .
N1 C1 N2 103.5(3) . .
N1 C1 Mn1 128.1(2) . .
N2 C1 Mn1 127.3(2) . .
C21 C16 C17 121.6(4) . .
C21 C16 N2 118.8(3) . .
C17 C16 N2 119.6(3) . .
C14 C13 C9 110.5(3) . .
C14 C13 C15 107.1(4) . .
C9 C13 C15 112.5(3) . .
C14 C13 H13A 108.9 . .
C9 C13 H13A 108.9 . .
C15 C13 H13A 108.9 . .
C20 C21 C16 118.5(4) . .
C20 C21 C25 119.3(4) . .
C16 C21 C25 122.2(4) . .
C6 C5 C4 116.8(3) . .
C6 C5 C10 122.2(3) . .
C4 C5 C10 121.0(4) . .
C8 C7 C6 120.4(4) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C7 C6 C5 121.7(3) . .
C7 C6 H6A 119.1 . .
C5 C6 H6A 119.1 . .
C21 C25 C26 111.5(4) . .
C21 C25 C27 111.4(3) . .
C26 C25 C27 111.7(4) . .
C21 C25 H25A 107.4 . .
C26 C25 H25A 107.4 . .
C27 C25 H25A 107.4 . .
C18 C17 C16 115.7(4) . .
C18 C17 C22 122.8(4) . .
C16 C17 C22 121.5(4) . .
C23 C22 C17 111.4(3) . .
C23 C22 C24 112.0(4) . .
C17 C22 C24 111.3(5) . .
C23 C22 H22A 107.3 . .
C17 C22 H22A 107.3 . .
C24 C22 H22A 107.3 . .
C19 C18 C17 121.8(4) . .
C19 C18 H18A 119.1 . .
C17 C18 H18A 119.1 . .
C5 C10 C11 110.7(4) . .
C5 C10 C12 112.6(4) . .
C11 C10 C12 109.6(4) . .
C5 C10 H10E 107.9 . .
C11 C10 H10E 107.9 . .
C12 C10 H10E 107.9 . .
C19 C20 C21 122.0(5) . .
C19 C20 H20A 119.0 . .
C21 C20 H20A 119.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C20 C19 C18 120.6(5) . .
C20 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 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 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
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 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
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 . .
C29 C28 Mn1 134.1(2) . .
C29 C28 H28A 112.9 . .
Mn1 C28 H28A 112.9 . .
C30 C29 C34 120.0 . .
C30 C29 C28 114.1(3) . .
C34 C29 C28 125.8(3) . .
C31 C30 C29 120.0 . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31A 120.0 . .
C32 C31 H31A 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33A 120.0 . .
C34 C33 H33A 120.0 . .
C33 C34 C29 120.0 . .
C33 C34 H34A 120.0 . .
C29 C34 H34A 120.0 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn2 C63 2.142(3) .
Mn2 C35 2.185(3) .
Mn2 Cl2 2.4238(9) 2_666
Mn2 Cl2 2.4426(11) .
Mn3 C97 2.129(3) .
Mn3 C70 2.188(3) .
Mn3 Cl3 2.4165(10) .
Mn3 Cl3 2.4386(11) 2_776
Cl2 Mn2 2.4238(9) 2_666
Cl3 Mn3 2.4386(11) 2_776
N3 C35 1.362(4) .
N3 C36 1.387(5) .
N3 C38 1.443(4) .
N6 C70 1.344(4) .
N6 C72 1.388(4) .
N6 C85 1.456(4) .
N5 C70 1.371(4) .
N5 C71 1.387(4) .
N5 C73 1.444(4) .
N4 C35 1.361(4) .
N4 C37 1.384(4) .
N4 C51 1.452(4) .
C71 C72 1.334(5) .
C71 H71A 0.9300 .
C90 C85 1.378(5) .
C90 C89 1.395(5) .
C90 C94 1.517(5) .
C73 C78 1.400(4) .
C73 C74 1.405(5) .
C72 H72A 0.9300 .
C78 C77 1.386(5) .
C78 C82 1.511(5) .
C51 C52 1.385(5) .
C51 C56 1.398(4) .
C85 C86 1.396(4) .
C44 C42 1.392(5) .
C44 C38 1.396(4) .
C44 C48 1.513(5) .
C57 C58 1.514(5) .
C57 C52 1.518(4) .
C57 C59 1.540(5) .
C57 H57A 0.9800 .
C38 C39 1.395(5) .
C82 C83 1.523(5) .
C82 C84 1.533(4) .
C82 H82A 0.9800 .
C91 C86 1.520(5) .
C91 C92 1.524(5) .
C91 C93 1.525(5) .
C91 H91A 0.9800 .
C55 C54 1.366(5) .
C55 C56 1.391(5) .
C55 H55A 0.9300 .
C52 C53 1.391(4) .
C56 C60 1.502(5) .
C89 C88 1.374(5) .
C89 H89A 0.9300 .
C48 C50 1.523(5) .
C48 C49 1.528(5) .
C48 H48A 0.9800 .
C37 C36 1.339(5) .
C37 H37A 0.9300 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C42 C41 1.377(5) .
C42 H42A 0.9300 .
C94 C95 1.516(5) .
C94 C96 1.527(5) .
C94 H94A 0.9800 .
C74 C75 1.376(5) .
C74 C79 1.517(5) .
C53 C54 1.377(5) .
C53 H53A 0.9300 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C54 H54A 0.9300 .
C60 C61 1.526(5) .
C60 C62 1.528(6) .
C60 H60A 0.9800 .
C39 C40 1.394(5) .
C39 C45 1.525(4) .
C86 C87 1.376(5) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C88 C87 1.382(5) .
C88 H88A 0.9300 .
C77 C76 1.376(5) .
C77 H77A 0.9300 .
C64 C69 1.393(5) .
C64 C65 1.404(5) .
C64 C63 1.442(5) .
C87 H87A 0.9300 .
C36 H36A 0.9300 .
C63 H63A 0.9300 .
C41 C40 1.376(5) .
C41 H41A 0.9300 .
C45 C47 1.528(6) .
C45 C46 1.530(6) .
C45 H45A 0.9800 .
C103 C102 1.378(6) .
C103 C98 1.416(5) .
C103 H10A 0.9300 .
C40 H40A 0.9300 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C76 C75 1.379(5) .
C76 H76A 0.9300 .
C69 C68 1.370(5) .
C69 H69A 0.9300 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C65 C66 1.366(5) .
C65 H65A 0.9300 .
C98 C99 1.399(5) .
C98 C97 1.431(6) .
C79 C81 1.529(5) .
C79 C80 1.531(5) .
C79 H79A 0.9800 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C75 H75A 0.9300 .
C97 H97A 0.9300 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C67 C66 1.383(6) .
C67 C68 1.383(6) .
C67 H67A 0.9300 .
C66 H66A 0.9300 .
C68 H68A 0.9300 .
C102 C101 1.366(5) .
C102 H10B 0.9300 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C99 C100 1.372(7) .
C99 H99A 0.9300 .
C101 C100 1.385(7) .
C101 H10C 0.9300 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C100 H10D 0.9300 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
Mn1 C28 2.146(3) .
Mn1 C1 2.193(3) .
Mn1 Cl1 2.4176(13) .
Mn1 Cl1 2.4558(11) 2_655
Cl1 Mn1 2.4558(11) 2_655
N1 C1 1.346(4) .
N1 C2 1.386(4) .
N1 C4 1.444(4) .
N2 C1 1.363(4) .
N2 C3 1.375(5) .
N2 C16 1.441(5) .
C9 C8 1.386(5) .
C9 C4 1.407(5) .
C9 C13 1.529(5) .
C8 C7 1.376(5) .
C8 H8A 0.9300 .
C2 C3 1.332(5) .
C2 H2A 0.9300 .
C4 C5 1.404(5) .
C3 H3A 0.9300 .
C16 C21 1.383(5) .
C16 C17 1.408(5) .
C13 C14 1.511(6) .
C13 C15 1.543(5) .
C13 H13A 0.9800 .
C21 C20 1.382(6) .
C21 C25 1.516(6) .
C5 C6 1.388(5) .
C5 C10 1.507(6) .
C7 C6 1.380(6) .
C7 H7A 0.9300 .
C6 H6A 0.9300 .
C25 C26 1.519(6) .
C25 C27 1.532(6) .
C25 H25A 0.9800 .
C17 C18 1.408(7) .
C17 C22 1.517(6) .
C22 C23 1.513(7) .
C22 C24 1.545(7) .
C22 H22A 0.9800 .
C18 C19 1.367(7) .
C18 H18A 0.9300 .
C10 C11 1.531(6) .
C10 C12 1.536(6) .
C10 H10E 0.9800 .
C20 C19 1.317(7) .
C20 H20A 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C19 H19A 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C28 C29 1.471(4) .
C28 H28A 0.9300 .
C29 C30 1.3900 .
C29 C34 1.3900 .
C30 C31 1.3900 .
C30 H30A 0.9300 .
C31 C32 1.3900 .
C31 H31A 0.9300 .
C32 C33 1.3900 .
C32 H32A 0.9300 .
C33 C34 1.3900 .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
