#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105795.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_7105795
loop_
_publ_author_name
'Mason Stewart'
'Curtis Moore'
'Treffly Ditri'
'Liezel Labios'
'Arnold Rheingold'
'Joshua Figueroa'
_publ_section_title
;
 Electrophilic functionalization of well-behaved manganese monoanions
 supported by m-terphenyl isocyanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              406
_journal_paper_doi               10.1039/c0cc02742a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C65 H75 Mn N2 O3'
_chemical_formula_weight         987.21
_chemical_name_common            HMn(CO)3(CNArDipp2)
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.669(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.733(6)
_cell_length_b                   23.631(6)
_cell_length_c                   21.360(5)
_cell_measurement_reflns_used    6326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.24
_cell_volume                     11349(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00028(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         10318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1086P)²+52.5121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                7001
_reflns_number_total             10317
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CC02742A.TXT
_cod_data_source_block           jfig365
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 -0.00375(19) 0.43326(8) 0.23534(8) 0.0189(6) Uani 0.50 1 d P . .
Mn2 Mn 0.4980(4) 0.43591(8) 0.23778(15) 0.0201(9) Uani 0.50 1 d P . .
O1 O -0.0327(3) 0.3514(4) 0.1339(4) 0.066(2) Uani 0.75 1 d P . .
O2 O 0.0244(3) 0.5232(4) 0.3599(3) 0.063(2) Uani 0.75 1 d P . .
O3 O 0.4429(4) 0.4407(4) 0.3628(4) 0.064(2) Uani 0.75 1 d P . .
O4 O 0.6152(4) 0.4344(3) 0.3608(3) 0.055(2) Uani 0.75 1 d P . .
N1 N 0.1300(2) 0.4325(2) 0.2530(3) 0.0226(10) Uani 1 1 d . . .
N2 N 0.5000 0.5649(3) 0.2500 0.0228(15) Uani 1 2 d S . .
N3 N 0.5000 0.3056(3) 0.2500 0.0218(15) Uani 1 2 d S . .
C1 C -0.0205(4) 0.3815(4) 0.1772(5) 0.034(2) Uani 0.75 1 d P . .
C2 C 0.0167(4) 0.4870(4) 0.3204(5) 0.037(2) Uani 0.75 1 d P . .
C3 C 0.0810(3) 0.4325(3) 0.2524(4) 0.0404(16) Uani 1 1 d . . .
C4 C 0.1891(2) 0.4300(2) 0.2550(3) 0.0185(11) Uani 1 1 d . . .
C5 C 0.2327(3) 0.4140(2) 0.3141(3) 0.0195(12) Uani 1 1 d . . .
C6 C 0.2911(3) 0.4118(3) 0.3141(3) 0.0244(14) Uani 1 1 d . . .
H6 H 0.3216 0.4015 0.3535 0.029 Uiso 1 1 calc R . .
C7 C 0.3060(3) 0.4240(2) 0.2586(3) 0.0249(14) Uani 1 1 d . . .
H7 H 0.3461 0.4208 0.2595 0.030 Uiso 1 1 calc R . .
C8 C 0.2626(3) 0.4411(3) 0.2016(3) 0.0239(13) Uani 1 1 d . . .
H8 H 0.2736 0.4501 0.1637 0.029 Uiso 1 1 calc R . .
C9 C 0.2024(2) 0.4457(2) 0.1980(3) 0.0177(12) Uani 1 1 d . . .
C10 C 0.2153(3) 0.3992(3) 0.3738(3) 0.0252(14) Uani 1 1 d . . .
C11 C 0.2029(3) 0.3437(3) 0.3852(3) 0.0230(13) Uani 1 1 d . . .
C12 C 0.1855(3) 0.3316(3) 0.4405(3) 0.0354(16) Uani 1 1 d . . .
H12 H 0.1767 0.2938 0.4490 0.042 Uiso 1 1 calc R . .
C13 C 0.1810(3) 0.3744(3) 0.4827(3) 0.0374(16) Uani 1 1 d . . .
H13 H 0.1692 0.3657 0.5201 0.045 Uiso 1 1 calc R . .
C14 C 0.1934(3) 0.4292(3) 0.4711(4) 0.0419(18) Uani 1 1 d . . .
H14 H 0.1899 0.4579 0.5008 0.050 Uiso 1 1 calc R . .
C15 C 0.2109(3) 0.4439(3) 0.4172(3) 0.0341(16) Uani 1 1 d . . .
C16 C 0.2073(3) 0.2958(3) 0.3392(3) 0.0349(16) Uani 1 1 d . . .
H16 H 0.2243 0.3117 0.3056 0.042 Uiso 1 1 calc R . .
C17 C 0.2489(4) 0.2486(3) 0.3768(4) 0.053(2) Uani 1 1 d . . .
H17B H 0.2327 0.2319 0.4095 0.080 Uiso 1 1 calc R . .
H17C H 0.2883 0.2644 0.3994 0.080 Uiso 1 1 calc R . .
H17A H 0.2521 0.2193 0.3456 0.080 Uiso 1 1 calc R . .
C18 C 0.1453(4) 0.2720(3) 0.3025(4) 0.056(2) Uani 1 1 d . . .
H18A H 0.1491 0.2402 0.2746 0.084 Uiso 1 1 calc R . .
H18B H 0.1208 0.3016 0.2748 0.084 Uiso 1 1 calc R . .
H18C H 0.1266 0.2588 0.3346 0.084 Uiso 1 1 calc R . .
C19 C 0.2245(4) 0.5049(3) 0.4054(4) 0.050(2) Uani 1 1 d . . .
H19 H 0.2377 0.5056 0.3654 0.060 Uiso 1 1 calc R . .
C20 C 0.2750(5) 0.5289(4) 0.4629(6) 0.084(3) Uani 1 1 d . . .
H20B H 0.2640 0.5272 0.5034 0.125 Uiso 1 1 calc R . .
H20C H 0.2823 0.5683 0.4535 0.125 Uiso 1 1 calc R . .
H20A H 0.3111 0.5065 0.4688 0.125 Uiso 1 1 calc R . .
C21 C 0.1692(5) 0.5408(4) 0.3906(5) 0.067(3) Uani 1 1 d . . .
H21A H 0.1376 0.5243 0.3536 0.100 Uiso 1 1 calc R . .
H21C H 0.1779 0.5792 0.3789 0.100 Uiso 1 1 calc R . .
H21B H 0.1562 0.5424 0.4297 0.100 Uiso 1 1 calc R . .
C22 C 0.1564(3) 0.4652(3) 0.1365(3) 0.0224(13) Uani 1 1 d . . .
C23 C 0.1399(3) 0.5227(3) 0.1325(3) 0.0251(14) Uani 1 1 d . . .
C24 C 0.0977(3) 0.5414(3) 0.0740(3) 0.0296(14) Uani 1 1 d . . .
H24 H 0.0852 0.5798 0.0704 0.036 Uiso 1 1 calc R . .
C25 C 0.0742(3) 0.5057(3) 0.0223(3) 0.0356(16) Uani 1 1 d . . .
H25 H 0.0468 0.5195 -0.0176 0.043 Uiso 1 1 calc R . .
C26 C 0.0905(3) 0.4488(3) 0.0280(4) 0.0456(19) Uani 1 1 d . . .
H26 H 0.0727 0.4240 -0.0079 0.055 Uiso 1 1 calc R . .
C27 C 0.1317(3) 0.4273(3) 0.0844(3) 0.0320(15) Uani 1 1 d . . .
C28 C 0.1658(3) 0.5644(3) 0.1883(3) 0.0316(15) Uani 1 1 d . . .
H28 H 0.1960 0.5441 0.2251 0.038 Uiso 1 1 calc R . .
C29 C 0.1175(3) 0.5865(3) 0.2144(4) 0.0439(19) Uani 1 1 d . . .
H29B H 0.0875 0.6068 0.1791 0.066 Uiso 1 1 calc R . .
H29C H 0.1351 0.6123 0.2514 0.066 Uiso 1 1 calc R . .
H29A H 0.0987 0.5547 0.2295 0.066 Uiso 1 1 calc R . .
C30 C 0.1962(3) 0.6138(3) 0.1669(4) 0.0434(18) Uani 1 1 d . . .
H30A H 0.2253 0.5994 0.1471 0.065 Uiso 1 1 calc R . .
H30C H 0.2165 0.6371 0.2055 0.065 Uiso 1 1 calc R . .
H30B H 0.1664 0.6366 0.1344 0.065 Uiso 1 1 calc R . .
C31 C 0.1491(3) 0.3662(3) 0.0902(4) 0.047(2) Uani 1 1 d . . .
H31 H 0.1873 0.3625 0.1273 0.056 Uiso 1 1 calc R . .
C32 C 0.1589(4) 0.3424(4) 0.0275(4) 0.063(2) Uani 1 1 d . . .
H32B H 0.1220 0.3458 -0.0098 0.095 Uiso 1 1 calc R . .
H32A H 0.1703 0.3024 0.0344 0.095 Uiso 1 1 calc R . .
H32C H 0.1905 0.3637 0.0179 0.095 Uiso 1 1 calc R . .
C33 C 0.1023(6) 0.3310(3) 0.1072(5) 0.078(3) Uani 1 1 d . . .
H33B H 0.0644 0.3337 0.0713 0.117 Uiso 1 1 calc R . .
H33C H 0.0972 0.3452 0.1482 0.117 Uiso 1 1 calc R . .
H33A H 0.1151 0.2914 0.1132 0.117 Uiso 1 1 calc R . .
C34 C 0.4656(4) 0.4381(4) 0.3210(6) 0.045(2) Uani 0.75 1 d P . .
C35 C 0.5715(4) 0.4360(3) 0.3197(4) 0.0236(18) Uani 0.75 1 d P . .
C36 C 0.5000 0.5155(4) 0.2500 0.0253(19) Uani 1 2 d S . .
C37 C 0.5000 0.3553(4) 0.2500 0.0244(19) Uani 1 2 d S . .
C38 C 0.5000 0.6246(3) 0.2500 0.0191(17) Uani 1 2 d S . .
C39 C 0.4984(2) 0.6524(3) 0.3068(3) 0.0222(13) Uani 1 1 d . . .
C40 C 0.4981(3) 0.7116(3) 0.3054(3) 0.0241(14) Uani 1 1 d . . .
H40 H 0.4965 0.7321 0.3430 0.029 Uiso 1 1 calc R . .
C41 C 0.5000 0.7403(4) 0.2500 0.032(2) Uani 1 2 d S . .
H41 H 0.5000 0.7805 0.2500 0.038 Uiso 1 2 calc SR . .
C42 C 0.4948(3) 0.6220(2) 0.3658(3) 0.0222(13) Uani 1 1 d . . .
C43 C 0.4390(3) 0.6033(3) 0.3687(3) 0.0270(14) Uani 1 1 d . . .
C44 C 0.4353(3) 0.5768(2) 0.4239(3) 0.0309(15) Uani 1 1 d . . .
H44 H 0.3977 0.5650 0.4260 0.037 Uiso 1 1 calc R . .
C45 C 0.4862(3) 0.5671(3) 0.4771(3) 0.0348(16) Uani 1 1 d . . .
H45 H 0.4834 0.5482 0.5153 0.042 Uiso 1 1 calc R . .
C46 C 0.5410(3) 0.5847(3) 0.4746(3) 0.0327(15) Uani 1 1 d . . .
H46 H 0.5757 0.5779 0.5113 0.039 Uiso 1 1 calc R . .
C47 C 0.5463(3) 0.6125(2) 0.4186(3) 0.0253(13) Uani 1 1 d . . .
C48 C 0.3827(3) 0.6135(3) 0.3119(3) 0.0292(15) Uani 1 1 d . . .
H48 H 0.3944 0.6326 0.2761 0.035 Uiso 1 1 calc R . .
C49 C 0.3390(3) 0.6526(3) 0.3301(4) 0.0426(18) Uani 1 1 d . . .
H49A H 0.3044 0.6593 0.2910 0.064 Uiso 1 1 calc R . .
H49C H 0.3586 0.6887 0.3464 0.064 Uiso 1 1 calc R . .
H49B H 0.3261 0.6348 0.3647 0.064 Uiso 1 1 calc R . .
C50 C 0.3515(3) 0.5579(3) 0.2833(4) 0.0411(17) Uani 1 1 d . . .
H50C H 0.3784 0.5345 0.2677 0.062 Uiso 1 1 calc R . .
H50B H 0.3155 0.5663 0.2462 0.062 Uiso 1 1 calc R . .
H50A H 0.3406 0.5374 0.3176 0.062 Uiso 1 1 calc R . .
C51 C 0.6075(3) 0.6300(3) 0.4157(3) 0.0364(17) Uani 1 1 d . . .
H51 H 0.6008 0.6610 0.3821 0.044 Uiso 1 1 calc R . .
C52 C 0.6480(3) 0.6539(4) 0.4807(4) 0.050(2) Uani 1 1 d . . .
H52C H 0.6856 0.6661 0.4752 0.075 Uiso 1 1 calc R . .
H52A H 0.6559 0.6246 0.5149 0.075 Uiso 1 1 calc R . .
H52B H 0.6286 0.6862 0.4939 0.075 Uiso 1 1 calc R . .
C53 C 0.6373(4) 0.5837(4) 0.3931(4) 0.066(3) Uani 1 1 d . . .
H53C H 0.6771 0.5959 0.3944 0.100 Uiso 1 1 calc R . .
H53A H 0.6141 0.5733 0.3477 0.100 Uiso 1 1 calc R . .
H53B H 0.6406 0.5508 0.4221 0.100 Uiso 1 1 calc R . .
C54 C 0.5000 0.2470(3) 0.2500 0.0231(19) Uani 1 2 d S . .
C55 C 0.5299(3) 0.2188(2) 0.3082(3) 0.0203(13) Uani 1 1 d . . .
C56 C 0.5289(3) 0.1603(3) 0.3075(3) 0.0284(14) Uani 1 1 d . . .
H56 H 0.5481 0.1399 0.3469 0.034 Uiso 1 1 calc R . .
C57 C 0.5000 0.1314(3) 0.2500 0.030(2) Uani 1 2 d S . .
H57 H 0.5000 0.0912 0.2500 0.037 Uiso 1 2 calc SR . .
C58 C 0.5613(3) 0.2514(3) 0.3706(3) 0.0256(14) Uani 1 1 d . . .
C59 C 0.5294(3) 0.2683(3) 0.4135(3) 0.0343(16) Uani 1 1 d . . .
C60 C 0.5575(3) 0.3003(3) 0.4686(3) 0.0372(16) Uani 1 1 d . . .
H60 H 0.5364 0.3119 0.4975 0.045 Uiso 1 1 calc R . .
C61 C 0.6165(3) 0.3155(3) 0.4819(3) 0.0360(16) Uani 1 1 d . . .
H61 H 0.6355 0.3379 0.5197 0.043 Uiso 1 1 calc R . .
C62 C 0.6481(3) 0.2984(3) 0.4406(3) 0.0339(16) Uani 1 1 d . . .
H62 H 0.6887 0.3089 0.4510 0.041 Uiso 1 1 calc R . .
C63 C 0.6211(3) 0.2659(3) 0.3838(3) 0.0270(14) Uani 1 1 d . . .
C64 C 0.4645(3) 0.2512(3) 0.3999(4) 0.0411(18) Uani 1 1 d . . .
H64 H 0.4539 0.2248 0.3612 0.049 Uiso 1 1 calc R . .
C65 C 0.4243(3) 0.3032(4) 0.3795(4) 0.052(2) Uani 1 1 d . . .
H65C H 0.4338 0.3302 0.4162 0.078 Uiso 1 1 calc R . .
H65A H 0.3826 0.2915 0.3682 0.078 Uiso 1 1 calc R . .
H65B H 0.4309 0.3210 0.3410 0.078 Uiso 1 1 calc R . .
C66 C 0.4532(4) 0.2206(4) 0.4558(5) 0.061(2) Uani 1 1 d . . .
H66B H 0.4758 0.1852 0.4642 0.092 Uiso 1 1 calc R . .
H66A H 0.4106 0.2123 0.4444 0.092 Uiso 1 1 calc R . .
H66C H 0.4657 0.2444 0.4955 0.092 Uiso 1 1 calc R . .
C67 C 0.6567(3) 0.2475(3) 0.3406(4) 0.0380(17) Uani 1 1 d . . .
H67 H 0.6306 0.2234 0.3043 0.046 Uiso 1 1 calc R . .
C68 C 0.6765(4) 0.2991(4) 0.3088(4) 0.055(2) Uani 1 1 d . . .
H68C H 0.6967 0.3263 0.3434 0.083 Uiso 1 1 calc R . .
H68A H 0.6415 0.3171 0.2776 0.083 Uiso 1 1 calc R . .
H68B H 0.7037 0.2868 0.2854 0.083 Uiso 1 1 calc R . .
C69 C 0.7101(4) 0.2122(3) 0.3794(4) 0.055(2) Uani 1 1 d . . .
H69B H 0.7294 0.1962 0.3491 0.083 Uiso 1 1 calc R . .
H69A H 0.6969 0.1815 0.4022 0.083 Uiso 1 1 calc R . .
H69C H 0.7385 0.2362 0.4120 0.083 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
Mn1 Mn1 C1 133.9(3) 2 . ?
Mn1 Mn1 C2 131.7(3) 2 2 ?
C1 Mn1 C2 94.5(4) . 2 ?
Mn1 Mn1 C3 81.9(9) 2 . ?
C1 Mn1 C3 96.7(4) . . ?
C2 Mn1 C3 94.8(4) 2 . ?
Mn1 Mn1 C3 80.4(9) 2 2 ?
C1 Mn1 C3 94.7(4) . 2 ?
C2 Mn1 C3 97.8(4) 2 2 ?
C3 Mn1 C3 162.26(12) . 2 ?
Mn1 Mn1 C2 36.4(2) 2 . ?
C1 Mn1 C2 170.0(4) . . ?
C2 Mn1 C2 95.3(5) 2 . ?
C3 Mn1 C2 84.6(4) . . ?
C3 Mn1 C2 81.8(3) 2 . ?
Mn1 Mn1 C1 34.7(2) 2 2 ?
C1 Mn1 C1 99.3(5) . 2 ?
C2 Mn1 C1 166.1(4) 2 2 ?
C3 Mn1 C1 81.8(3) . 2 ?
C3 Mn1 C1 83.0(3) 2 2 ?
C2 Mn1 C1 71.1(3) . 2 ?
Mn2 Mn2 C35 124(2) 2_655 2_655 ?
Mn2 Mn2 C34 142(2) 2_655 2_655 ?
C35 Mn2 C34 94.0(4) 2_655 2_655 ?
Mn2 Mn2 C36 82.43(9) 2_655 . ?
C35 Mn2 C36 94.2(3) 2_655 . ?
C34 Mn2 C36 94.3(4) 2_655 . ?
Mn2 Mn2 C37 82.53(9) 2_655 . ?
C35 Mn2 C37 94.3(3) 2_655 . ?
C34 Mn2 C37 97.5(4) 2_655 . ?
C36 Mn2 C37 164.96(18) . . ?
Mn2 Mn2 C35 43.9(18) 2_655 . ?
C35 Mn2 C35 168.3(4) 2_655 . ?
C34 Mn2 C35 97.7(5) 2_655 . ?
C36 Mn2 C35 84.5(3) . . ?
C37 Mn2 C35 84.7(3) . . ?
Mn2 Mn2 C34 30.1(17) 2_655 . ?
C35 Mn2 C34 94.3(5) 2_655 . ?
C34 Mn2 C34 171.2(5) 2_655 . ?
C36 Mn2 C34 82.1(3) . . ?
C37 Mn2 C34 84.9(3) . . ?
C35 Mn2 C34 74.0(3) . . ?
C3 N1 C4 177.3(7) . . ?
C36 N2 C38 180.000(2) . . ?
C37 N3 C54 180.000(2) . . ?
O1 C1 Mn1 173.0(9) . . ?
O1 C1 Mn1 175.6(9) . 2 ?
Mn1 C1 Mn1 11.48(11) . 2 ?
O2 C2 Mn1 177.7(9) . 2 ?
O2 C2 Mn1 169.4(8) . . ?
Mn1 C2 Mn1 11.95(11) 2 . ?
N1 C3 Mn1 170.3(7) . . ?
N1 C3 Mn1 172.0(7) . 2 ?
Mn1 C3 Mn1 17.70(11) . 2 ?
N1 C4 C9 117.8(5) . . ?
N1 C4 C5 118.9(5) . . ?
C9 C4 C5 123.2(5) . . ?
C6 C5 C4 117.2(5) . . ?
C6 C5 C10 122.5(5) . . ?
C4 C5 C10 120.3(5) . . ?
C7 C6 C5 121.8(6) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 119.9(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 121.8(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 115.9(5) . . ?
C4 C9 C22 123.0(5) . . ?
C8 C9 C22 121.1(5) . . ?
C11 C10 C15 121.6(5) . . ?
C11 C10 C5 120.1(5) . . ?
C15 C10 C5 118.3(5) . . ?
C10 C11 C12 118.5(6) . . ?
C10 C11 C16 121.9(5) . . ?
C12 C11 C16 119.5(6) . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.7(6) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 117.0(6) . . ?
C14 C15 C19 120.9(6) . . ?
C10 C15 C19 122.1(6) . . ?
C11 C16 C17 111.5(6) . . ?
C11 C16 C18 110.4(6) . . ?
C17 C16 C18 110.5(6) . . ?
C11 C16 H16 108.1 . . ?
C17 C16 H16 108.1 . . ?
C18 C16 H16 108.1 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C15 110.7(7) . . ?
C21 C19 C20 111.5(7) . . ?
C15 C19 C20 111.9(7) . . ?
C21 C19 H19 107.5 . . ?
C15 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
H20C C20 H20A 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21C C21 H21B 109.5 . . ?
C27 C22 C23 122.1(6) . . ?
C27 C22 C9 120.3(5) . . ?
C23 C22 C9 117.6(5) . . ?
C24 C23 C22 117.6(6) . . ?
C24 C23 C28 119.4(6) . . ?
C22 C23 C28 123.0(5) . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 122.0(7) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C22 117.1(6) . . ?
C26 C27 C31 121.8(6) . . ?
C22 C27 C31 121.2(6) . . ?
C23 C28 C30 112.0(5) . . ?
C23 C28 C29 110.4(6) . . ?
C30 C28 C29 109.5(6) . . ?
C23 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
C29 C28 H28 108.3 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C27 C31 C33 110.1(7) . . ?
C27 C31 C32 113.4(7) . . ?
C33 C31 C32 109.4(7) . . ?
C27 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
H33B C33 H33A 109.5 . . ?
H33C C33 H33A 109.5 . . ?
O3 C34 Mn2 177.2(10) . 2_655 ?
O3 C34 Mn2 173.9(9) . . ?
Mn2 C34 Mn2 8.3(4) 2_655 . ?
O4 C35 Mn2 174.6(8) . 2_655 ?
O4 C35 Mn2 173.1(7) . . ?
Mn2 C35 Mn2 11.7(4) 2_655 . ?
N2 C36 Mn2 172.43(9) . . ?
N2 C36 Mn2 172.43(9) . 2_655 ?
Mn2 C36 Mn2 15.13(19) . 2_655 ?
N3 C37 Mn2 172.53(9) . 2_655 ?
N3 C37 Mn2 172.53(9) . . ?
Mn2 C37 Mn2 14.95(18) 2_655 . ?
C39 C38 C39 123.6(7) . 2_655 ?
C39 C38 N2 118.2(4) . . ?
C39 C38 N2 118.2(4) 2_655 . ?
C38 C39 C40 117.1(5) . . ?
C38 C39 C42 122.6(5) . . ?
C40 C39 C42 120.3(5) . . ?
C41 C40 C39 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C40 120.9(8) 2_655 . ?
C40 C41 H41 119.5 2_655 . ?
C40 C41 H41 119.5 . . ?
C47 C42 C43 120.3(5) . . ?
C47 C42 C39 119.7(5) . . ?
C43 C42 C39 120.0(5) . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 C48 119.0(6) . . ?
C42 C43 C48 120.9(5) . . ?
C43 C44 C45 120.4(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.0(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 121.0(6) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 118.2(6) . . ?
C42 C47 C51 121.4(5) . . ?
C46 C47 C51 120.4(6) . . ?
C43 C48 C49 112.9(5) . . ?
C43 C48 C50 111.9(5) . . ?
C49 C48 C50 109.7(5) . . ?
C43 C48 H48 107.3 . . ?
C49 C48 H48 107.3 . . ?
C50 C48 H48 107.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
C48 C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
C53 C51 C52 110.2(6) . . ?
C53 C51 C47 112.1(6) . . ?
C52 C51 C47 113.1(6) . . ?
C53 C51 H51 107.0 . . ?
C52 C51 H51 107.0 . . ?
C47 C51 H51 107.0 . . ?
C51 C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
H53C C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C54 C55 118.7(4) . 2_655 ?
N3 C54 C55 118.7(4) . . ?
C55 C54 C55 122.7(7) 2_655 . ?
C54 C55 C56 117.9(6) . . ?
C54 C55 C58 120.8(5) . . ?
C56 C55 C58 121.3(5) . . ?
C57 C56 C55 120.4(6) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C56 120.7(8) . 2_655 ?
C56 C57 H57 119.7 . . ?
C56 C57 H57 119.7 2_655 . ?
C63 C58 C59 121.3(6) . . ?
C63 C58 C55 118.9(5) . . ?
C59 C58 C55 119.8(5) . . ?
C60 C59 C58 119.5(6) . . ?
C60 C59 C64 119.4(6) . . ?
C58 C59 C64 121.1(6) . . ?
C59 C60 C61 119.9(6) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.8(6) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C63 121.2(6) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C58 C63 C62 117.4(6) . . ?
C58 C63 C67 122.7(6) . . ?
C62 C63 C67 119.9(6) . . ?
C66 C64 C59 113.9(6) . . ?
C66 C64 C65 111.2(6) . . ?
C59 C64 C65 109.9(6) . . ?
C66 C64 H64 107.2 . . ?
C59 C64 H64 107.2 . . ?
C65 C64 H64 107.2 . . ?
C64 C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
H65C C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65C C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66A 109.5 . . ?
H66B C66 H66A 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
C63 C67 C69 111.0(6) . . ?
C63 C67 C68 110.6(6) . . ?
C69 C67 C68 110.8(6) . . ?
C63 C67 H67 108.1 . . ?
C69 C67 H67 108.1 . . ?
C68 C67 H67 108.1 . . ?
C67 C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
H68C C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68C C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69A 109.5 . . ?
H69B C69 H69A 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Mn1 0.594(3) 2 ?
Mn1 C1 1.697(11) . ?
Mn1 C2 1.701(12) 2 ?
Mn1 C3 1.925(8) . ?
Mn1 C3 1.933(8) 2 ?
Mn1 C2 2.142(12) . ?
Mn1 C1 2.151(11) 2 ?
Mn2 Mn2 0.500(6) 2_655 ?
Mn2 C35 1.713(11) 2_655 ?
Mn2 C34 1.737(13) 2_655 ?
Mn2 C36 1.898(9) . ?
Mn2 C37 1.920(9) . ?
Mn2 C35 2.037(11) . ?
Mn2 C34 2.151(13) . ?
O1 C1 1.129(11) . ?
O2 C2 1.174(12) . ?
O3 C34 1.183(13) . ?
O4 C35 1.124(10) . ?
N1 C3 1.159(8) . ?
N1 C4 1.392(7) . ?
N2 C36 1.166(10) . ?
N2 C38 1.412(10) . ?
N3 C37 1.174(10) . ?
N3 C54 1.386(10) . ?
C1 Mn1 2.151(11) 2 ?
C2 Mn1 1.701(12) 2 ?
C3 Mn1 1.933(8) 2 ?
C4 C9 1.402(8) . ?
C4 C5 1.404(8) . ?
C5 C6 1.389(8) . ?
C5 C10 1.502(8) . ?
C6 C7 1.371(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(8) . ?
C8 H8 0.9500 . ?
C9 C22 1.487(8) . ?
C10 C11 1.382(9) . ?
C10 C15 1.432(9) . ?
C11 C12 1.400(9) . ?
C11 C16 1.524(9) . ?
C12 C13 1.381(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(9) . ?
C14 H14 0.9500 . ?
C15 C19 1.515(9) . ?
C16 C17 1.535(10) . ?
C16 C18 1.536(10) . ?
C16 H16 1.0000 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.510(12) . ?
C19 C20 1.525(13) . ?
C19 H19 1.0000 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C27 1.402(9) . ?
C22 C23 1.408(8) . ?
C23 C24 1.399(8) . ?
C23 C28 1.517(9) . ?
C24 C25 1.359(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(10) . ?
C26 H26 0.9500 . ?
C27 C31 1.495(10) . ?
C28 C30 1.518(9) . ?
C28 C29 1.518(9) . ?
C28 H28 1.0000 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C33 1.524(13) . ?
C31 C32 1.537(11) . ?
C31 H31 1.0000 . ?
C32 H32B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33A 0.9800 . ?
C34 Mn2 1.737(13) 2_655 ?
C35 Mn2 1.713(11) 2_655 ?
C36 Mn2 1.898(9) 2_655 ?
C37 Mn2 1.920(9) 2_655 ?
C38 C39 1.391(7) . ?
C38 C39 1.391(7) 2_655 ?
C39 C40 1.397(8) . ?
C39 C42 1.477(8) . ?
C40 C41 1.378(7) . ?
C40 H40 0.9500 . ?
C41 C40 1.378(7) 2_655 ?
C41 H41 0.9500 . ?
C42 C47 1.391(8) . ?
C42 C43 1.418(9) . ?
C43 C44 1.361(9) . ?
C43 C48 1.508(9) . ?
C44 C45 1.388(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.404(9) . ?
C46 H46 0.9500 . ?
C47 C51 1.531(9) . ?
C48 C49 1.529(9) . ?
C48 C50 1.536(9) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49C 0.9800 . ?
C49 H49B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50A 0.9800 . ?
C51 C53 1.467(11) . ?
C51 C52 1.522(10) . ?
C51 H51 1.0000 . ?
C52 H52C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.388(7) 2_655 ?
C54 C55 1.388(7) . ?
C55 C56 1.384(8) . ?
C55 C58 1.514(9) . ?
C56 C57 1.382(8) . ?
C56 H56 0.9500 . ?
C57 C56 1.382(8) 2_655 ?
C57 H57 0.9500 . ?
C58 C63 1.398(9) . ?
C58 C59 1.420(9) . ?
C59 C60 1.379(9) . ?
C59 C64 1.527(9) . ?
C60 C61 1.383(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.407(9) . ?
C62 H62 0.9500 . ?
C63 C67 1.500(9) . ?
C64 C66 1.492(11) . ?
C64 C65 1.529(11) . ?
C64 H64 1.0000 . ?
C65 H65C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.524(10) . ?
C67 C68 1.540(10) . ?
C67 H67 1.0000 . ?
C68 H68C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69C 0.9800 . ?
