#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:47:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179155 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311665.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_4311665
loop_
_publ_author_name
'Partha Sarathi Mukherjee'
'Kil Sik Min'
'Atta M. Arif'
'Peter J. Stang'
_publ_section_title
;
 Synthesis and Crystal Structure of Two New Discrete, Neutral Complexes of
 Manganese and Zinc Using a Rigid Organic Clip
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6345
_journal_page_last               6350
_journal_paper_doi               10.1021/ic0493088
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C64 H44 Mn2 N4 O8'
_chemical_formula_weight         1106.91
_chemical_name_systematic
Cyclobis[(1,8-bis(4-pyridylethynyl)anthracene(Mn(II)-diacetate)]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.5113(19)
_cell_angle_beta                 91.1155(20)
_cell_angle_gamma                109.1301(16)
_cell_formula_units_Z            2
_cell_length_a                   12.7201(5)
_cell_length_b                   14.1821(5)
_cell_length_c                   15.5890(4)
_cell_measurement_reflns_used    9311
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2569.23(16)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18633
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.9212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         11665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0690
_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)+(0.0525P)²+2.4672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                5874
_reflns_number_total             11665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493088si20040527_014237_1.cif
_cod_data_source_block           complex3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        2569.23(15)
_cod_database_code               4311665
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.01902(5) 0.25593(5) 0.88968(4) 0.03360(19) Uani 1 1 d . . .
Mn2 Mn -0.02715(5) 0.25290(5) 0.62400(4) 0.03382(19) Uani 1 1 d . . .
O1 O 0.0802(2) 0.2384(2) 1.02154(17) 0.0379(7) Uani 1 1 d . A .
O2 O -0.0468(3) 0.3114(3) 1.0211(2) 0.0529(9) Uani 1 1 d . A .
O7 O 0.0509(3) 0.1854(2) 0.5043(2) 0.0491(8) Uani 1 1 d . A .
O8 O -0.0702(3) 0.2614(2) 0.48651(17) 0.0393(7) Uani 1 1 d . A .
N1 N -0.0921(3) 0.0888(2) 0.85445(19) 0.0303(8) Uani 1 1 d . A .
N2 N -0.1731(3) 0.0985(2) 0.5850(2) 0.0344(8) Uani 1 1 d . A .
N3 N 0.1630(3) 0.4079(3) 0.92294(19) 0.0331(8) Uani 1 1 d . A .
N4 N 0.0891(3) 0.4200(2) 0.65131(19) 0.0302(8) Uani 1 1 d . A .
C1 C -0.1800(4) 0.0496(3) 0.7918(2) 0.0327(10) Uani 1 1 d . . .
C2 C -0.2462(4) -0.0533(3) 0.7684(2) 0.0324(10) Uani 1 1 d . A .
C3 C -0.2216(3) -0.1208(3) 0.8108(2) 0.0297(9) Uani 1 1 d . . .
C4 C -0.1309(4) -0.0814(3) 0.8754(2) 0.0322(9) Uani 1 1 d . A .
C5 C -0.0690(4) 0.0226(3) 0.8945(3) 0.0310(9) Uani 1 1 d . . .
C6 C -0.2900(3) -0.2281(3) 0.7889(2) 0.0335(10) Uani 1 1 d . A .
C7 C -0.3485(4) -0.3167(3) 0.7711(2) 0.0339(10) Uani 1 1 d . . .
C8 C -0.4210(3) -0.4230(3) 0.7472(2) 0.0334(9) Uani 1 1 d . A .
C9 C -0.4142(4) -0.4882(4) 0.7982(3) 0.0409(11) Uani 1 1 d . . .
C10 C -0.4865(4) -0.5922(4) 0.7757(3) 0.0461(12) Uani 1 1 d . A .
C11 C -0.5639(4) -0.6300(4) 0.7035(3) 0.0395(11) Uani 1 1 d . . .
C12 C -0.5755(3) -0.5649(3) 0.6486(2) 0.0314(9) Uani 1 1 d . A .
C13 C -0.6554(4) -0.5994(3) 0.5762(3) 0.0353(10) Uani 1 1 d . . .
C14 C -0.6678(3) -0.5347(3) 0.5245(2) 0.0315(9) Uani 1 1 d . A .
C15 C -0.7532(4) -0.5690(4) 0.4527(3) 0.0377(11) Uani 1 1 d . . .
C16 C -0.7666(4) -0.5043(4) 0.4049(3) 0.0410(11) Uani 1 1 d . A .
C17 C -0.6925(4) -0.4004(4) 0.4247(3) 0.0382(11) Uani 1 1 d . . .
C18 C -0.6067(3) -0.3641(3) 0.4916(2) 0.0314(9) Uani 1 1 d . A .
C19 C -0.5933(3) -0.4298(3) 0.5455(2) 0.0290(9) Uani 1 1 d . . .
C20 C -0.5119(3) -0.3948(3) 0.6178(3) 0.0299(9) Uani 1 1 d . A .
C21 C -0.5018(3) -0.4594(3) 0.6701(2) 0.0294(9) Uani 1 1 d . . .
C22 C -0.5255(4) -0.2619(3) 0.5069(2) 0.0326(9) Uani 1 1 d . . .
C23 C -0.4512(4) -0.1809(3) 0.5210(2) 0.0345(10) Uani 1 1 d . A .
C24 C -0.3574(4) -0.0862(3) 0.5399(2) 0.0322(9) Uani 1 1 d . . .
C25 C -0.2480(4) -0.0856(3) 0.5405(3) 0.0352(10) Uani 1 1 d . A .
C26 C -0.1599(4) 0.0068(3) 0.5622(3) 0.0341(10) Uani 1 1 d . . .
C27 C -0.2782(4) 0.0985(4) 0.5840(3) 0.0411(11) Uani 1 1 d . . .
C28 C -0.3712(4) 0.0099(3) 0.5625(3) 0.0386(10) Uani 1 1 d . A .
C29 C 0.1509(4) 0.5002(3) 0.9361(2) 0.0329(10) Uani 1 1 d . . .
C30 C 0.2402(4) 0.5920(3) 0.9536(3) 0.0339(10) Uani 1 1 d . A .
C31 C 0.3488(3) 0.5898(3) 0.9580(2) 0.0324(9) Uani 1 1 d . . .
C32 C 0.3618(4) 0.4941(4) 0.9461(3) 0.0421(11) Uani 1 1 d . A .
C33 C 0.2675(4) 0.4066(4) 0.9298(3) 0.0432(11) Uani 1 1 d . . .
C34 C 0.4447(4) 0.6831(3) 0.9736(2) 0.0342(10) Uani 1 1 d . A .
C35 C 0.5202(4) 0.7633(3) 0.9853(2) 0.0326(9) Uani 1 1 d . . .
C36 C 0.6024(3) 0.8646(3) 1.0013(2) 0.0312(9) Uani 1 1 d . A .
C37 C 0.6891(4) 0.8993(4) 1.0682(3) 0.0369(10) Uani 1 1 d . . .
C38 C 0.7631(4) 1.0030(4) 1.0892(3) 0.0401(11) Uani 1 1 d . A .
C39 C 0.7507(4) 1.0697(4) 1.0435(3) 0.0380(11) Uani 1 1 d . . .
C40 C 0.6648(3) 1.0381(3) 0.9716(2) 0.0342(10) Uani 1 1 d . A .
C41 C 0.6526(4) 1.1047(3) 0.9221(3) 0.0337(10) Uani 1 1 d . . .
C42 C 0.5703(3) 1.0719(3) 0.8509(3) 0.0344(10) Uani 1 1 d . A .
C43 C 0.5579(4) 1.1391(3) 0.7993(3) 0.0394(11) Uani 1 1 d . . .
C44 C 0.4793(4) 1.1056(4) 0.7294(3) 0.0455(12) Uani 1 1 d . A .
C45 C 0.4067(4) 1.0011(4) 0.7051(3) 0.0431(11) Uani 1 1 d . . .
C46 C 0.4135(3) 0.9328(3) 0.7516(2) 0.0316(9) Uani 1 1 d . A .
C47 C 0.4964(3) 0.9666(3) 0.8272(2) 0.0291(9) Uani 1 1 d . . .
C48 C 0.5081(3) 0.9003(3) 0.8775(2) 0.0296(9) Uani 1 1 d . A .
C49 C 0.5892(3) 0.9333(3) 0.9493(2) 0.0286(9) Uani 1 1 d . . .
C50 C 0.3409(4) 0.8266(3) 0.7263(2) 0.0334(10) Uani 1 1 d . . .
C51 C 0.2847(4) 0.7380(3) 0.7074(2) 0.0328(9) Uani 1 1 d . A .
C52 C 0.2180(3) 0.6302(3) 0.6879(2) 0.0293(9) Uani 1 1 d . . .
C53 C 0.2441(4) 0.5643(3) 0.7313(2) 0.0327(10) Uani 1 1 d . A .
C54 C 0.1789(4) 0.4621(3) 0.7117(2) 0.0312(9) Uani 1 1 d . . .
C55 C 0.0635(4) 0.4839(3) 0.6091(3) 0.0348(10) Uani 1 1 d . . .
C56 C 0.1245(4) 0.5874(3) 0.6244(2) 0.0316(9) Uani 1 1 d . A .
C57 C 0.0179(4) 0.2824(3) 1.0621(3) 0.0374(10) Uani 1 1 d . A .
C58 C 0.0192(4) 0.2993(4) 1.1611(3) 0.0635(15) Uani 1 1 d . . .
H58A H -0.0105 0.3546 1.1851 0.095 Uiso 1 1 calc R A .
H58B H 0.0963 0.3189 1.1877 0.095 Uiso 1 1 calc R . .
H58C H -0.0271 0.2355 1.1750 0.095 Uiso 1 1 calc R . .
C63 C -0.0074(4) 0.2120(3) 0.4552(3) 0.0370(10) Uani 1 1 d . A .
C64 C -0.0060(5) 0.1839(4) 0.3559(3) 0.0618(15) Uani 1 1 d . . .
H64A H -0.0799 0.1360 0.3281 0.093 Uiso 1 1 calc R A .
H64B H 0.0502 0.1509 0.3407 0.093 Uiso 1 1 calc R . .
H64C H 0.0125 0.2464 0.3344 0.093 Uiso 1 1 calc R . .
O3 O 0.1429(3) 0.1837(2) 0.82456(19) 0.0441(7) Uani 1 1 d . A 1
O4 O 0.0525(3) 0.2230(3) 0.7292(2) 0.0368(11) Uani 0.799(6) 1 d P A 1
C59 C 0.1215(4) 0.1776(3) 0.7469(3) 0.0412(11) Uani 1 1 d . A 1
C60 C 0.1679(5) 0.1175(4) 0.6784(3) 0.0694(17) Uani 1 1 d . A 1
H60A H 0.2312 0.1059 0.7054 0.104 Uiso 1 1 calc R A 1
H60B H 0.1933 0.1555 0.6333 0.104 Uiso 1 1 calc R A 1
H60C H 0.1101 0.0510 0.6506 0.104 Uiso 1 1 calc R A 1
O5 O -0.0989(3) 0.3147(3) 0.8411(2) 0.0501(13) Uani 0.799(6) 1 d P A 1
O6 O -0.1398(2) 0.3161(2) 0.69902(19) 0.0455(8) Uani 1 1 d . A 1
C61 C -0.1376(4) 0.3441(3) 0.7831(3) 0.0448(12) Uani 1 1 d . A 1
C62 C -0.1937(5) 0.4218(4) 0.8182(3) 0.0654(15) Uani 1 1 d . A 1
H62A H -0.2490 0.3952 0.8573 0.098 Uiso 1 1 calc R A 1
H62B H -0.2312 0.4340 0.7685 0.098 Uiso 1 1 calc R A 1
H62C H -0.1374 0.4867 0.8515 0.098 Uiso 1 1 calc R A 1
O5' O -0.0504(14) 0.2852(13) 0.7789(10) 0.052(5) Uiso 0.201(6) 1 d P A 2
O4' O 0.1002(15) 0.1918(13) 0.6649(11) 0.059(6) Uiso 0.201(6) 1 d P A 2
H1 H -0.197(3) 0.098(3) 0.768(2) 0.031(11) Uiso 1 1 d . . .
H2 H -0.313(4) -0.076(4) 0.723(3) 0.057(14) Uiso 1 1 d . . .
H4 H -0.111(3) -0.123(3) 0.909(2) 0.026(10) Uiso 1 1 d . . .
H5 H -0.007(3) 0.054(3) 0.938(2) 0.032(11) Uiso 1 1 d . . .
H9 H -0.357(4) -0.461(4) 0.850(3) 0.055(14) Uiso 1 1 d . . .
H10 H -0.481(3) -0.637(3) 0.810(2) 0.038(11) Uiso 1 1 d . . .
H11 H -0.612(4) -0.698(4) 0.690(3) 0.052(14) Uiso 1 1 d . . .
H13 H -0.706(4) -0.673(4) 0.559(3) 0.058(14) Uiso 1 1 d . . .
H15 H -0.801(4) -0.634(3) 0.444(2) 0.037(12) Uiso 1 1 d . . .
H16 H -0.830(4) -0.531(4) 0.358(3) 0.056(14) Uiso 1 1 d . . .
H17 H -0.700(3) -0.359(3) 0.392(2) 0.034(11) Uiso 1 1 d . . .
H20 H -0.460(4) -0.326(3) 0.631(2) 0.041(12) Uiso 1 1 d . . .
H25 H -0.228(3) -0.144(3) 0.529(2) 0.028(10) Uiso 1 1 d . . .
H26 H -0.088(4) 0.007(3) 0.561(3) 0.040(12) Uiso 1 1 d . . .
H27 H -0.286(4) 0.163(4) 0.598(3) 0.053(13) Uiso 1 1 d . . .
H28 H -0.446(4) 0.019(3) 0.565(2) 0.043(12) Uiso 1 1 d . . .
H29 H 0.071(3) 0.493(3) 0.925(2) 0.035(11) Uiso 1 1 d . . .
H30 H 0.224(3) 0.656(3) 0.960(2) 0.038(11) Uiso 1 1 d . . .
H32 H 0.435(4) 0.489(4) 0.944(3) 0.059(15) Uiso 1 1 d . . .
H33 H 0.279(5) 0.345(4) 0.924(3) 0.080(18) Uiso 1 1 d . . .
H37 H 0.699(4) 0.857(4) 1.105(3) 0.065(15) Uiso 1 1 d . . .
H38 H 0.817(4) 1.024(3) 1.139(3) 0.052(14) Uiso 1 1 d . . .
H39 H 0.798(4) 1.137(3) 1.055(2) 0.039(12) Uiso 1 1 d . . .
H41 H 0.705(3) 1.173(3) 0.939(2) 0.036(11) Uiso 1 1 d . . .
H43 H 0.614(3) 1.208(3) 0.816(2) 0.037(11) Uiso 1 1 d . . .
H44 H 0.465(4) 1.145(4) 0.698(3) 0.052(14) Uiso 1 1 d . . .
H45 H 0.358(3) 0.984(3) 0.661(2) 0.019(10) Uiso 1 1 d . . .
H48 H 0.462(3) 0.837(3) 0.863(2) 0.028(11) Uiso 1 1 d . . .
H53 H 0.306(3) 0.591(3) 0.773(2) 0.032(11) Uiso 1 1 d . . .
H54 H 0.200(3) 0.418(3) 0.740(2) 0.037(11) Uiso 1 1 d . . .
H55 H 0.000(4) 0.454(3) 0.567(3) 0.046(13) Uiso 1 1 d . . .
H56 H 0.103(3) 0.627(3) 0.594(2) 0.039(12) Uiso 1 1 d . . .
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
O5' Mn1 O5 33.5(4) . . ?
O5' Mn1 N1 92.9(5) . . ?
O5 Mn1 N1 96.76(15) . . ?
O5' Mn1 N3 94.3(5) . . ?
O5 Mn1 N3 95.45(15) . . ?
N1 Mn1 N3 166.60(12) . . ?
O5' Mn1 O1 171.5(4) . . ?
O5 Mn1 O1 138.17(12) . . ?
N1 Mn1 O1 89.77(11) . . ?
N3 Mn1 O1 84.79(11) . . ?
O5' Mn1 O3 100.2(4) . . ?
O5 Mn1 O3 133.67(12) . . ?
N1 Mn1 O3 81.02(11) . . ?
N3 Mn1 O3 86.56(12) . . ?
O1 Mn1 O3 88.15(10) . . ?
O5' Mn1 O2 114.5(4) . . ?
O5 Mn1 O2 81.06(13) . . ?
N1 Mn1 O2 98.99(11) . . ?
N3 Mn1 O2 88.33(11) . . ?
O1 Mn1 O2 57.11(11) . . ?
O3 Mn1 O2 145.22(12) . . ?
O5' Mn1 O4 47.4(4) . . ?
O5 Mn1 O4 80.81(12) . . ?
N1 Mn1 O4 85.08(11) . . ?
N3 Mn1 O4 91.45(11) . . ?
O1 Mn1 O4 141.01(11) . . ?
O3 Mn1 O4 52.86(11) . . ?
O2 Mn1 O4 161.76(12) . . ?
O5' Mn1 C57 143.0(4) . . ?
O5 Mn1 C57 109.63(14) . . ?
N1 Mn1 C57 95.56(12) . . ?
N3 Mn1 C57 85.49(12) . . ?
O1 Mn1 C57 28.55(12) . . ?
O3 Mn1 C57 116.66(13) . . ?
O2 Mn1 C57 28.58(11) . . ?
O4 Mn1 C57 169.33(13) . . ?
O4 Mn2 O6 97.82(13) . . ?
O4 Mn2 O4' 33.5(4) . . ?
O6 Mn2 O4' 131.3(4) . . ?
O4 Mn2 O8 159.89(12) . . ?
O6 Mn2 O8 102.30(11) . . ?
O4' Mn2 O8 126.4(4) . . ?
O4 Mn2 N4 93.74(13) . . ?
O6 Mn2 N4 85.04(11) . . ?
O4' Mn2 N4 96.0(5) . . ?
O8 Mn2 N4 88.09(11) . . ?
O4 Mn2 O7 102.00(13) . . ?
O6 Mn2 O7 159.67(12) . . ?
O4' Mn2 O7 68.6(4) . . ?
O8 Mn2 O7 57.95(11) . . ?
N4 Mn2 O7 98.05(11) . . ?
O4 Mn2 N2 97.47(13) . . ?
O6 Mn2 N2 87.04(12) . . ?
O4' Mn2 N2 97.0(5) . . ?
O8 Mn2 N2 83.61(11) . . ?
N4 Mn2 N2 167.06(13) . . ?
O7 Mn2 N2 85.95(11) . . ?
O4 Mn2 O5' 49.2(4) . . ?
O6 Mn2 O5' 48.7(4) . . ?
O4' Mn2 O5' 82.6(6) . . ?
O8 Mn2 O5' 150.9(4) . . ?
N4 Mn2 O5' 87.5(4) . . ?
O7 Mn2 O5' 151.1(4) . . ?
N2 Mn2 O5' 94.9(4) . . ?
O4 Mn2 C63 130.94(14) . . ?
O6 Mn2 C63 131.07(14) . . ?
O4' Mn2 C63 97.5(4) . . ?
O8 Mn2 C63 29.04(12) . . ?
N4 Mn2 C63 94.36(11) . . ?
O7 Mn2 C63 28.93(12) . . ?
N2 Mn2 C63 83.17(12) . . ?
O5' Mn2 C63 178.1(4) . . ?
C57 O1 Mn1 91.3(3) . . ?
C57 O2 Mn1 90.6(2) . . ?
C63 O7 Mn2 89.1(2) . . ?
C63 O8 Mn2 91.2(2) . . ?
C5 N1 C1 117.0(4) . . ?
C5 N1 Mn1 119.8(3) . . ?
C1 N1 Mn1 123.1(3) . . ?
C26 N2 C27 116.8(4) . . ?
C26 N2 Mn2 123.8(3) . . ?
C27 N2 Mn2 119.4(3) . . ?
C29 N3 C33 117.1(4) . . ?
C29 N3 Mn1 124.2(3) . . ?
C33 N3 Mn1 118.7(3) . . ?
C54 N4 C55 116.7(4) . . ?
C54 N4 Mn2 124.1(3) . . ?
C55 N4 Mn2 119.1(3) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 115(3) . . ?
C2 C1 H1 122(3) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 119(3) . . ?
C3 C2 H2 122(3) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C6 121.3(4) . . ?
C2 C3 C6 120.5(4) . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 118(2) . . ?
C3 C4 H4 123(2) . . ?
N1 C5 C4 123.7(4) . . ?
N1 C5 H5 113(2) . . ?
C4 C5 H5 123(2) . . ?
C7 C6 C3 178.8(4) . . ?
C6 C7 C8 178.0(5) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 C21 120.6(4) . . ?
C7 C8 C21 119.2(4) . . ?
C8 C9 C10 120.4(5) . . ?
C8 C9 H9 119(3) . . ?
C10 C9 H9 121(3) . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119(3) . . ?
C9 C10 H10 120(3) . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 121(3) . . ?
C12 C11 H11 119(3) . . ?
C13 C12 C11 122.7(4) . . ?
C13 C12 C21 118.7(4) . . ?
C11 C12 C21 118.6(4) . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 H13 120(3) . . ?
C14 C13 H13 118(3) . . ?
C13 C14 C15 122.1(4) . . ?
C13 C14 C19 118.9(4) . . ?
C15 C14 C19 118.9(4) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 122(3) . . ?
C14 C15 H15 116(3) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 118(3) . . ?
C17 C16 H16 122(3) . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 120(3) . . ?
C16 C17 H17 119(3) . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 C22 121.2(4) . . ?
C19 C18 C22 118.5(4) . . ?
C20 C19 C14 119.2(4) . . ?
C20 C19 C18 122.5(4) . . ?
C14 C19 C18 118.3(4) . . ?
C19 C20 C21 121.4(4) . . ?
C19 C20 H20 120(2) . . ?
C21 C20 H20 119(2) . . ?
C20 C21 C12 119.5(4) . . ?
C20 C21 C8 122.0(4) . . ?
C12 C21 C8 118.4(4) . . ?
C23 C22 C18 174.2(5) . . ?
C22 C23 C24 176.6(5) . . ?
C25 C24 C28 116.5(4) . . ?
C25 C24 C23 121.6(4) . . ?
C28 C24 C23 121.9(4) . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 115(2) . . ?
C24 C25 H25 125(2) . . ?
N2 C26 C25 123.4(4) . . ?
N2 C26 H26 117(3) . . ?
C25 C26 H26 120(3) . . ?
N2 C27 C28 123.7(4) . . ?
N2 C27 H27 116(3) . . ?
C28 C27 H27 120(3) . . ?
C27 C28 C24 119.6(4) . . ?
C27 C28 H28 117(3) . . ?
C24 C28 H28 123(3) . . ?
N3 C29 C30 123.3(4) . . ?
N3 C29 H29 112(2) . . ?
C30 C29 H29 125(2) . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 H30 118(2) . . ?
C31 C30 H30 123(2) . . ?
C32 C31 C30 117.7(4) . . ?
C32 C31 C34 120.9(4) . . ?
C30 C31 C34 121.4(4) . . ?
C33 C32 C31 118.9(5) . . ?
C33 C32 H32 121(3) . . ?
C31 C32 H32 120(3) . . ?
N3 C33 C32 123.7(4) . . ?
N3 C33 H33 120(4) . . ?
C32 C33 H33 116(4) . . ?
C35 C34 C31 176.2(5) . . ?
C34 C35 C36 174.2(4) . . ?
C37 C36 C35 121.2(4) . . ?
C37 C36 C49 120.0(4) . . ?
C35 C36 C49 118.7(4) . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 123(3) . . ?
C38 C37 H37 117(3) . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 122(3) . . ?
C37 C38 H38 117(3) . . ?
C38 C39 C40 121.6(4) . . ?
C38 C39 H39 122(3) . . ?
C40 C39 H39 116(3) . . ?
C41 C40 C39 122.5(4) . . ?
C41 C40 C49 119.0(4) . . ?
C39 C40 C49 118.4(4) . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 H41 122(2) . . ?
C40 C41 H41 116(2) . . ?
C41 C42 C43 122.2(4) . . ?
C41 C42 C47 119.4(4) . . ?
C43 C42 C47 118.4(4) . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43 124(2) . . ?
C42 C43 H43 114(2) . . ?
C43 C44 C45 120.3(5) . . ?
C43 C44 H44 125(3) . . ?
C45 C44 H44 115(3) . . ?
C46 C45 C44 121.4(5) . . ?
C46 C45 H45 122(3) . . ?
C44 C45 H45 116(3) . . ?
C45 C46 C50 121.5(4) . . ?
C45 C46 C47 119.6(4) . . ?
C50 C46 C47 118.9(4) . . ?
C48 C47 C42 118.8(4) . . ?
C48 C47 C46 122.4(4) . . ?
C42 C47 C46 118.8(4) . . ?
C49 C48 C47 121.9(4) . . ?
C49 C48 H48 121(3) . . ?
C47 C48 H48 117(3) . . ?
C48 C49 C40 119.1(4) . . ?
C48 C49 C36 122.2(4) . . ?
C40 C49 C36 118.6(4) . . ?
C51 C50 C46 177.0(5) . . ?
C50 C51 C52 177.7(4) . . ?
C53 C52 C56 117.3(4) . . ?
C53 C52 C51 121.2(4) . . ?
C56 C52 C51 121.5(4) . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 122(2) . . ?
C52 C53 H53 118(2) . . ?
N4 C54 C53 123.4(4) . . ?
N4 C54 H54 118(3) . . ?
C53 C54 H54 119(3) . . ?
N4 C55 C56 123.8(4) . . ?
N4 C55 H55 116(3) . . ?
C56 C55 H55 120(3) . . ?
C55 C56 C52 118.9(4) . . ?
C55 C56 H56 120(3) . . ?
C52 C56 H56 121(3) . . ?
O1 C57 O2 120.9(4) . . ?
O1 C57 C58 119.6(4) . . ?
O2 C57 C58 119.4(4) . . ?
O1 C57 Mn1 60.2(2) . . ?
O2 C57 Mn1 60.8(2) . . ?
C58 C57 Mn1 178.9(3) . . ?
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 . . ?
O7 C63 O8 121.6(4) . . ?
O7 C63 C64 120.7(4) . . ?
O8 C63 C64 117.7(4) . . ?
O7 C63 Mn2 61.9(2) . . ?
O8 C63 Mn2 59.74(19) . . ?
C64 C63 Mn2 175.4(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 O3 Mn1 101.8(3) . . ?
C59 O4 Mn2 142.8(3) . . ?
C59 O4 Mn1 88.3(3) . . ?
Mn2 O4 Mn1 128.54(16) . . ?
O3 C59 O4 116.4(4) . . ?
O3 C59 C60 120.2(4) . . ?
O4 C59 C60 123.3(4) . . ?
C61 O5 Mn1 151.5(4) . . ?
C61 O6 Mn2 127.7(3) . . ?
O5 C61 O6 129.7(5) . . ?
O5 C61 C62 114.2(4) . . ?
O6 C61 C62 116.1(4) . . ?
Mn1 O5' Mn2 134.9(8) . . ?
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 O5' 2.109(16) . ?
Mn1 O5 2.143(4) . ?
Mn1 N1 2.255(3) . ?
Mn1 N3 2.263(3) . ?
Mn1 O1 2.279(3) . ?
Mn1 O3 2.279(3) . ?
Mn1 O2 2.294(3) . ?
Mn1 O4 2.507(3) . ?
Mn1 C57 2.627(4) . ?
Mn2 O4 2.107(3) . ?
Mn2 O6 2.155(3) . ?
Mn2 O4' 2.218(18) . ?
Mn2 O8 2.242(3) . ?
Mn2 N4 2.278(3) . ?
Mn2 O7 2.290(3) . ?
Mn2 N2 2.298(3) . ?
Mn2 O5' 2.394(15) . ?
Mn2 C63 2.595(4) . ?
O1 C57 1.256(5) . ?
O2 C57 1.257(5) . ?
O7 C63 1.255(5) . ?
O8 C63 1.260(5) . ?
N1 C5 1.343(5) . ?
N1 C1 1.345(5) . ?
N2 C26 1.332(5) . ?
N2 C27 1.336(6) . ?
N3 C29 1.337(5) . ?
N3 C33 1.338(6) . ?
N4 C54 1.341(5) . ?
N4 C55 1.350(5) . ?
C1 C2 1.380(6) . ?
C1 H1 0.94(4) . ?
C2 C3 1.391(5) . ?
C2 H2 1.01(5) . ?
C3 C4 1.388(6) . ?
C3 C6 1.438(6) . ?
C4 C5 1.381(6) . ?
C4 H4 0.96(4) . ?
C5 H5 0.94(4) . ?
C6 C7 1.194(6) . ?
C7 C8 1.440(6) . ?
C8 C9 1.374(6) . ?
C8 C21 1.443(6) . ?
C9 C10 1.414(6) . ?
C9 H9 0.99(5) . ?
C10 C11 1.361(7) . ?
C10 H10 0.94(4) . ?
C11 C12 1.436(6) . ?
C11 H11 0.93(5) . ?
C12 C13 1.384(6) . ?
C12 C21 1.437(5) . ?
C13 C14 1.398(6) . ?
C13 H13 0.99(5) . ?
C14 C15 1.422(6) . ?
C14 C19 1.433(5) . ?
C15 C16 1.357(6) . ?
C15 H15 0.90(4) . ?
C16 C17 1.421(6) . ?
C16 H16 0.99(5) . ?
C17 C18 1.370(6) . ?
C17 H17 0.90(4) . ?
C18 C19 1.439(5) . ?
C18 C22 1.440(6) . ?
C19 C20 1.394(6) . ?
C20 C21 1.394(5) . ?
C20 H20 0.95(4) . ?
C22 C23 1.192(5) . ?
C23 C24 1.437(6) . ?
C24 C25 1.390(6) . ?
C24 C28 1.394(6) . ?
C25 C26 1.380(6) . ?
C25 H25 0.92(4) . ?
C26 H26 0.91(4) . ?
C27 C28 1.380(6) . ?
C27 H27 0.94(5) . ?
C28 H28 1.00(4) . ?
C29 C30 1.383(6) . ?
C29 H29 1.00(4) . ?
C30 C31 1.393(6) . ?
C30 H30 0.97(4) . ?
C31 C32 1.390(6) . ?
C31 C34 1.442(6) . ?
C32 C33 1.381(6) . ?
C32 H32 0.96(5) . ?
C33 H33 0.91(5) . ?
C34 C35 1.195(6) . ?
C35 C36 1.435(6) . ?
C36 C37 1.381(6) . ?
C36 C49 1.451(5) . ?
C37 C38 1.419(6) . ?
C37 H37 0.96(5) . ?
C38 C39 1.354(6) . ?
C38 H38 0.95(4) . ?
C39 C40 1.432(6) . ?
C39 H39 0.92(4) . ?
C40 C41 1.394(6) . ?
C40 C49 1.437(5) . ?
C41 C42 1.392(6) . ?
C41 H41 0.95(4) . ?
C42 C43 1.427(6) . ?
C42 C47 1.435(5) . ?
C43 C44 1.347(7) . ?
C43 H43 0.97(4) . ?
C44 C45 1.421(7) . ?
C44 H44 0.88(4) . ?
C45 C46 1.361(6) . ?
C45 H45 0.85(4) . ?
C46 C50 1.440(6) . ?
C46 C47 1.445(6) . ?
C47 C48 1.398(5) . ?
C48 C49 1.389(6) . ?
C48 H48 0.87(4) . ?
C50 C51 1.187(5) . ?
C51 C52 1.439(6) . ?
C52 C53 1.391(6) . ?
C52 C56 1.400(6) . ?
C53 C54 1.370(6) . ?
C53 H53 0.92(4) . ?
C54 H54 0.94(4) . ?
C55 C56 1.376(6) . ?
C55 H55 0.94(5) . ?
C56 H56 0.92(4) . ?
C57 C58 1.504(6) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C63 C64 1.508(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O3 C59 1.212(5) . ?
O4 C59 1.305(5) . ?
C59 C60 1.464(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O5 C61 1.236(5) . ?
O6 C61 1.274(5) . ?
C61 C62 1.507(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5' Mn1 O1 C57 6(3) . . . . ?
O5 Mn1 O1 C57 -2.2(3) . . . . ?
N1 Mn1 O1 C57 -102.1(2) . . . . ?
N3 Mn1 O1 C57 90.1(2) . . . . ?
O3 Mn1 O1 C57 176.8(2) . . . . ?
O2 Mn1 O1 C57 -1.2(2) . . . . ?
O4 Mn1 O1 C57 176.0(2) . . . . ?
O5' Mn1 O2 C57 -177.5(5) . . . . ?
O5 Mn1 O2 C57 -179.4(3) . . . . ?
N1 Mn1 O2 C57 85.1(3) . . . . ?
N3 Mn1 O2 C57 -83.6(3) . . . . ?
O1 Mn1 O2 C57 1.2(2) . . . . ?
O3 Mn1 O2 C57 -2.1(4) . . . . ?
O4 Mn1 O2 C57 -173.2(4) . . . . ?
O4 Mn2 O7 C63 180.0(2) . . . . ?
O6 Mn2 O7 C63 13.1(5) . . . . ?
O4' Mn2 O7 C63 -177.7(5) . . . . ?
O8 Mn2 O7 C63 -1.8(2) . . . . ?
N4 Mn2 O7 C63 -84.4(3) . . . . ?
N2 Mn2 O7 C63 83.2(3) . . . . ?
O5' Mn2 O7 C63 176.0(8) . . . . ?
O4 Mn2 O8 C63 6.9(5) . . . . ?
O6 Mn2 O8 C63 -173.0(2) . . . . ?
O4' Mn2 O8 C63 6.5(6) . . . . ?
N4 Mn2 O8 C63 102.5(2) . . . . ?
O7 Mn2 O8 C63 1.8(2) . . . . ?
N2 Mn2 O8 C63 -87.4(2) . . . . ?
O5' Mn2 O8 C63 -176.0(8) . . . . ?
O5' Mn1 N1 C5 166.3(5) . . . . ?
O5 Mn1 N1 C5 -160.3(3) . . . . ?
N3 Mn1 N1 C5 44.2(6) . . . . ?
O1 Mn1 N1 C5 -21.7(3) . . . . ?
O3 Mn1 N1 C5 66.4(3) . . . . ?
O2 Mn1 N1 C5 -78.3(3) . . . . ?
O4 Mn1 N1 C5 119.6(3) . . . . ?
C57 Mn1 N1 C5 -49.7(3) . . . . ?
O5' Mn1 N1 C1 -11.1(5) . . . . ?
O5 Mn1 N1 C1 22.2(3) . . . . ?
N3 Mn1 N1 C1 -133.3(5) . . . . ?
O1 Mn1 N1 C1 160.8(3) . . . . ?
O3 Mn1 N1 C1 -111.0(3) . . . . ?
O2 Mn1 N1 C1 104.2(3) . . . . ?
O4 Mn1 N1 C1 -57.9(3) . . . . ?
C57 Mn1 N1 C1 132.8(3) . . . . ?
O4 Mn2 N2 C26 -56.9(3) . . . . ?
O6 Mn2 N2 C26 -154.4(3) . . . . ?
O4' Mn2 N2 C26 -23.2(5) . . . . ?
O8 Mn2 N2 C26 102.9(3) . . . . ?
N4 Mn2 N2 C26 153.3(4) . . . . ?
O7 Mn2 N2 C26 44.7(3) . . . . ?
O5' Mn2 N2 C26 -106.3(5) . . . . ?
C63 Mn2 N2 C26 73.6(3) . . . . ?
O4 Mn2 N2 C27 123.6(3) . . . . ?
O6 Mn2 N2 C27 26.1(3) . . . . ?
O4' Mn2 N2 C27 157.3(5) . . . . ?
O8 Mn2 N2 C27 -76.6(3) . . . . ?
N4 Mn2 N2 C27 -26.2(6) . . . . ?
O7 Mn2 N2 C27 -134.8(3) . . . . ?
O5' Mn2 N2 C27 74.2(5) . . . . ?
C63 Mn2 N2 C27 -105.9(3) . . . . ?
O5' Mn1 N3 C29 54.5(5) . . . . ?
O5 Mn1 N3 C29 21.0(3) . . . . ?
N1 Mn1 N3 C29 176.6(4) . . . . ?
O1 Mn1 N3 C29 -117.0(3) . . . . ?
O3 Mn1 N3 C29 154.6(3) . . . . ?
O2 Mn1 N3 C29 -59.9(3) . . . . ?
O4 Mn1 N3 C29 101.9(3) . . . . ?
C57 Mn1 N3 C29 -88.3(3) . . . . ?
O5' Mn1 N3 C33 -125.2(5) . . . . ?
O5 Mn1 N3 C33 -158.7(3) . . . . ?
N1 Mn1 N3 C33 -3.1(6) . . . . ?
O1 Mn1 N3 C33 63.3(3) . . . . ?
O3 Mn1 N3 C33 -25.2(3) . . . . ?
O2 Mn1 N3 C33 120.4(3) . . . . ?
O4 Mn1 N3 C33 -77.8(3) . . . . ?
C57 Mn1 N3 C33 91.9(3) . . . . ?
O4 Mn2 N4 C54 6.0(3) . . . . ?
O6 Mn2 N4 C54 103.5(3) . . . . ?
O4' Mn2 N4 C54 -27.5(5) . . . . ?
O8 Mn2 N4 C54 -154.0(3) . . . . ?
O7 Mn2 N4 C54 -96.7(3) . . . . ?
N2 Mn2 N4 C54 156.0(4) . . . . ?
O5' Mn2 N4 C54 54.7(5) . . . . ?
C63 Mn2 N4 C54 -125.6(3) . . . . ?
O4 Mn2 N4 C55 -169.4(3) . . . . ?
O6 Mn2 N4 C55 -71.9(3) . . . . ?
O4' Mn2 N4 C55 157.1(5) . . . . ?
O8 Mn2 N4 C55 30.6(3) . . . . ?
O7 Mn2 N4 C55 87.9(3) . . . . ?
N2 Mn2 N4 C55 -19.4(6) . . . . ?
O5' Mn2 N4 C55 -120.6(5) . . . . ?
C63 Mn2 N4 C55 59.0(3) . . . . ?
C5 N1 C1 C2 0.6(5) . . . . ?
Mn1 N1 C1 C2 178.1(3) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C6 179.1(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C6 C3 C4 C5 -179.2(3) . . . . ?
C1 N1 C5 C4 -0.8(5) . . . . ?
Mn1 N1 C5 C4 -178.4(3) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C4 C3 C6 C7 120(20) . . . . ?
C2 C3 C6 C7 -59(20) . . . . ?
C3 C6 C7 C8 65(26) . . . . ?
C6 C7 C8 C9 -175(100) . . . . ?
C6 C7 C8 C21 4(13) . . . . ?
C7 C8 C9 C10 179.0(4) . . . . ?
C21 C8 C9 C10 0.0(6) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C10 C11 C12 C13 -177.9(4) . . . . ?
C10 C11 C12 C21 1.5(6) . . . . ?
C11 C12 C13 C14 178.3(4) . . . . ?
C21 C12 C13 C14 -1.1(6) . . . . ?
C12 C13 C14 C15 -177.0(4) . . . . ?
C12 C13 C14 C19 1.8(6) . . . . ?
C13 C14 C15 C16 177.8(4) . . . . ?
C19 C14 C15 C16 -1.1(6) . . . . ?
C14 C15 C16 C17 1.7(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C19 -2.7(6) . . . . ?
C16 C17 C18 C22 174.4(4) . . . . ?
C13 C14 C19 C20 -1.1(5) . . . . ?
C15 C14 C19 C20 177.8(3) . . . . ?
C13 C14 C19 C18 179.8(3) . . . . ?
C15 C14 C19 C18 -1.3(5) . . . . ?
C17 C18 C19 C20 -175.9(4) . . . . ?
C22 C18 C19 C20 7.0(5) . . . . ?
C17 C18 C19 C14 3.2(5) . . . . ?
C22 C18 C19 C14 -174.0(3) . . . . ?
C14 C19 C20 C21 -0.2(5) . . . . ?
C18 C19 C20 C21 178.8(3) . . . . ?
C19 C20 C21 C12 1.0(5) . . . . ?
C19 C20 C21 C8 -177.4(3) . . . . ?
C13 C12 C21 C20 -0.3(5) . . . . ?
C11 C12 C21 C20 -179.8(3) . . . . ?
C13 C12 C21 C8 178.1(3) . . . . ?
C11 C12 C21 C8 -1.4(5) . . . . ?
C9 C8 C21 C20 179.0(4) . . . . ?
C7 C8 C21 C20 0.0(5) . . . . ?
C9 C8 C21 C12 0.6(5) . . . . ?
C7 C8 C21 C12 -178.4(3) . . . . ?
C17 C18 C22 C23 -141(4) . . . . ?
C19 C18 C22 C23 37(4) . . . . ?
C18 C22 C23 C24 -10(10) . . . . ?
C22 C23 C24 C25 26(7) . . . . ?
C22 C23 C24 C28 -151(7) . . . . ?
C28 C24 C25 C26 -0.4(6) . . . . ?
C23 C24 C25 C26 -177.6(4) . . . . ?
C27 N2 C26 C25 -1.8(6) . . . . ?
Mn2 N2 C26 C25 178.7(3) . . . . ?
C24 C25 C26 N2 1.4(6) . . . . ?
C26 N2 C27 C28 1.3(6) . . . . ?
Mn2 N2 C27 C28 -179.2(3) . . . . ?
N2 C27 C28 C24 -0.4(7) . . . . ?
C25 C24 C28 C27 -0.1(6) . . . . ?
C23 C24 C28 C27 177.1(4) . . . . ?
C33 N3 C29 C30 1.8(6) . . . . ?
Mn1 N3 C29 C30 -177.9(3) . . . . ?
N3 C29 C30 C31 0.1(6) . . . . ?
C29 C30 C31 C32 -1.4(6) . . . . ?
C29 C30 C31 C34 178.2(3) . . . . ?
C30 C31 C32 C33 0.8(6) . . . . ?
C34 C31 C32 C33 -178.8(4) . . . . ?
C29 N3 C33 C32 -2.5(6) . . . . ?
Mn1 N3 C33 C32 177.3(3) . . . . ?
C31 C32 C33 N3 1.2(7) . . . . ?
C32 C31 C34 C35 164(6) . . . . ?
C30 C31 C34 C35 -16(6) . . . . ?
C31 C34 C35 C36 26(9) . . . . ?
C34 C35 C36 C37 119(4) . . . . ?
C34 C35 C36 C49 -57(4) . . . . ?
C35 C36 C37 C38 -173.5(4) . . . . ?
C49 C36 C37 C38 2.6(6) . . . . ?
C36 C37 C38 C39 -0.6(6) . . . . ?
C37 C38 C39 C40 -1.4(6) . . . . ?
C38 C39 C40 C41 -178.1(4) . . . . ?
C38 C39 C40 C49 1.2(6) . . . . ?
C39 C40 C41 C42 178.3(4) . . . . ?
C49 C40 C41 C42 -1.0(5) . . . . ?
C40 C41 C42 C43 -179.3(4) . . . . ?
C40 C41 C42 C47 -0.4(6) . . . . ?
C41 C42 C43 C44 178.6(4) . . . . ?
C47 C42 C43 C44 -0.3(6) . . . . ?
C42 C43 C44 C45 -0.4(7) . . . . ?
C43 C44 C45 C46 0.7(7) . . . . ?
C44 C45 C46 C50 -179.2(4) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C41 C42 C47 C48 1.1(5) . . . . ?
C43 C42 C47 C48 180.0(3) . . . . ?
C41 C42 C47 C46 -178.2(3) . . . . ?
C43 C42 C47 C46 0.7(5) . . . . ?
C45 C46 C47 C48 -179.7(4) . . . . ?
C50 C46 C47 C48 -0.7(5) . . . . ?
C45 C46 C47 C42 -0.4(5) . . . . ?
C50 C46 C47 C42 178.6(3) . . . . ?
C42 C47 C48 C49 -0.3(5) . . . . ?
C46 C47 C48 C49 179.0(3) . . . . ?
C47 C48 C49 C40 -1.2(5) . . . . ?
C47 C48 C49 C36 -179.5(3) . . . . ?
C41 C40 C49 C48 1.8(5) . . . . ?
C39 C40 C49 C48 -177.5(3) . . . . ?
C41 C40 C49 C36 -179.8(3) . . . . ?
C39 C40 C49 C36 0.8(5) . . . . ?
C37 C36 C49 C48 175.6(3) . . . . ?
C35 C36 C49 C48 -8.2(5) . . . . ?
C37 C36 C49 C40 -2.7(5) . . . . ?
C35 C36 C49 C40 173.5(3) . . . . ?
C45 C46 C50 C51 156(8) . . . . ?
C47 C46 C50 C51 -23(8) . . . . ?
C46 C50 C51 C52 37(17) . . . . ?
C50 C51 C52 C53 -23(11) . . . . ?
C50 C51 C52 C56 158(11) . . . . ?
C56 C52 C53 C54 -0.5(5) . . . . ?
C51 C52 C53 C54 179.7(3) . . . . ?
C55 N4 C54 C53 -0.4(5) . . . . ?
Mn2 N4 C54 C53 -175.9(3) . . . . ?
C52 C53 C54 N4 0.3(6) . . . . ?
C54 N4 C55 C56 0.6(6) . . . . ?
Mn2 N4 C55 C56 176.3(3) . . . . ?
N4 C55 C56 C52 -0.7(6) . . . . ?
C53 C52 C56 C55 0.6(5) . . . . ?
C51 C52 C56 C55 -179.5(4) . . . . ?
Mn1 O1 C57 O2 2.2(4) . . . . ?
Mn1 O1 C57 C58 -178.8(4) . . . . ?
Mn1 O2 C57 O1 -2.2(4) . . . . ?
Mn1 O2 C57 C58 178.8(4) . . . . ?
O5' Mn1 C57 O1 -178.5(8) . . . . ?
O5 Mn1 C57 O1 178.4(2) . . . . ?
N1 Mn1 C57 O1 79.2(2) . . . . ?
N3 Mn1 C57 O1 -87.4(2) . . . . ?
O3 Mn1 C57 O1 -3.5(3) . . . . ?
O2 Mn1 C57 O1 177.8(4) . . . . ?
O4 Mn1 C57 O1 -13.7(8) . . . . ?
O5' Mn1 C57 O2 3.7(8) . . . . ?
O5 Mn1 C57 O2 0.6(3) . . . . ?
N1 Mn1 C57 O2 -98.6(3) . . . . ?
N3 Mn1 C57 O2 94.8(3) . . . . ?
O1 Mn1 C57 O2 -177.8(4) . . . . ?
O3 Mn1 C57 O2 178.7(2) . . . . ?
O4 Mn1 C57 O2 168.5(6) . . . . ?
O5' Mn1 C57 C58 -99(21) . . . . ?
O5 Mn1 C57 C58 -102(21) . . . . ?
N1 Mn1 C57 C58 159(21) . . . . ?
N3 Mn1 C57 C58 -8(21) . . . . ?
O1 Mn1 C57 C58 79(21) . . . . ?
O3 Mn1 C57 C58 76(21) . . . . ?
O2 Mn1 C57 C58 -103(21) . . . . ?
O4 Mn1 C57 C58 66(21) . . . . ?
Mn2 O7 C63 O8 3.2(4) . . . . ?
Mn2 O7 C63 C64 -175.6(4) . . . . ?
Mn2 O8 C63 O7 -3.3(4) . . . . ?
Mn2 O8 C63 C64 175.6(3) . . . . ?
O4 Mn2 C63 O7 0.0(3) . . . . ?
O6 Mn2 C63 O7 -174.0(2) . . . . ?
O4' Mn2 C63 O7 2.1(5) . . . . ?
O8 Mn2 C63 O7 176.9(4) . . . . ?
N4 Mn2 C63 O7 98.8(3) . . . . ?
N2 Mn2 C63 O7 -94.0(3) . . . . ?
O5' Mn2 C63 O7 -92(12) . . . . ?
O4 Mn2 C63 O8 -176.9(2) . . . . ?
O6 Mn2 C63 O8 9.1(3) . . . . ?
O4' Mn2 C63 O8 -174.7(5) . . . . ?
N4 Mn2 C63 O8 -78.1(2) . . . . ?
O7 Mn2 C63 O8 -176.9(4) . . . . ?
N2 Mn2 C63 O8 89.1(2) . . . . ?
O5' Mn2 C63 O8 91(12) . . . . ?
O4 Mn2 C63 C64 126(4) . . . . ?
O6 Mn2 C63 C64 -48(4) . . . . ?
O4' Mn2 C63 C64 128(4) . . . . ?
O8 Mn2 C63 C64 -58(4) . . . . ?
N4 Mn2 C63 C64 -136(4) . . . . ?
O7 Mn2 C63 C64 126(4) . . . . ?
N2 Mn2 C63 C64 32(4) . . . . ?
O5' Mn2 C63 C64 34(14) . . . . ?
O5' Mn1 O3 C59 -5.7(5) . . . . ?
O5 Mn1 O3 C59 -5.1(4) . . . . ?
N1 Mn1 O3 C59 85.7(3) . . . . ?
N3 Mn1 O3 C59 -99.4(3) . . . . ?
O1 Mn1 O3 C59 175.7(3) . . . . ?
O2 Mn1 O3 C59 178.5(3) . . . . ?
O4 Mn1 O3 C59 -4.9(3) . . . . ?
C57 Mn1 O3 C59 177.4(3) . . . . ?
O6 Mn2 O4 C59 170.6(5) . . . . ?
O4' Mn2 O4 C59 -8.7(9) . . . . ?
O8 Mn2 O4 C59 -9.2(8) . . . . ?
N4 Mn2 O4 C59 -103.9(5) . . . . ?
O7 Mn2 O4 C59 -4.8(5) . . . . ?
N2 Mn2 O4 C59 82.6(5) . . . . ?
O5' Mn2 O4 C59 172.6(7) . . . . ?
C63 Mn2 O4 C59 -4.8(6) . . . . ?
O6 Mn2 O4 Mn1 -0.4(2) . . . . ?
O4' Mn2 O4 Mn1 -179.7(9) . . . . ?
O8 Mn2 O4 Mn1 179.8(2) . . . . ?
N4 Mn2 O4 Mn1 85.1(2) . . . . ?
O7 Mn2 O4 Mn1 -175.84(18) . . . . ?
N2 Mn2 O4 Mn1 -88.4(2) . . . . ?
O5' Mn2 O4 Mn1 1.6(6) . . . . ?
C63 Mn2 O4 Mn1 -175.83(16) . . . . ?
O5' Mn1 O4 C59 -176.5(6) . . . . ?
O5 Mn1 O4 C59 -175.6(3) . . . . ?
N1 Mn1 O4 C59 -78.0(3) . . . . ?
N3 Mn1 O4 C59 89.1(3) . . . . ?
O1 Mn1 O4 C59 5.6(3) . . . . ?
O3 Mn1 O4 C59 4.5(2) . . . . ?
O2 Mn1 O4 C59 178.2(3) . . . . ?
C57 Mn1 O4 C59 15.9(8) . . . . ?
O5' Mn1 O4 Mn2 -1.9(6) . . . . ?
O5 Mn1 O4 Mn2 -1.0(2) . . . . ?
N1 Mn1 O4 Mn2 96.6(2) . . . . ?
N3 Mn1 O4 Mn2 -96.3(2) . . . . ?
O1 Mn1 O4 Mn2 -179.85(14) . . . . ?
O3 Mn1 O4 Mn2 179.1(3) . . . . ?
O2 Mn1 O4 Mn2 -7.3(5) . . . . ?
C57 Mn1 O4 Mn2 -169.5(6) . . . . ?
Mn1 O3 C59 O4 8.5(4) . . . . ?
Mn1 O3 C59 C60 -168.6(4) . . . . ?
Mn2 O4 C59 O3 179.5(3) . . . . ?
Mn1 O4 C59 O3 -7.5(4) . . . . ?
Mn2 O4 C59 C60 -3.5(8) . . . . ?
Mn1 O4 C59 C60 169.5(4) . . . . ?
O5' Mn1 O5 C61 -12.6(10) . . . . ?
N1 Mn1 O5 C61 -97.6(8) . . . . ?
N3 Mn1 O5 C61 76.9(8) . . . . ?
O1 Mn1 O5 C61 165.2(7) . . . . ?
O3 Mn1 O5 C61 -13.6(9) . . . . ?
O2 Mn1 O5 C61 164.3(8) . . . . ?
O4 Mn1 O5 C61 -13.7(8) . . . . ?
C57 Mn1 O5 C61 164.0(7) . . . . ?
O4 Mn2 O6 C61 12.4(4) . . . . ?
O4' Mn2 O6 C61 12.9(7) . . . . ?
O8 Mn2 O6 C61 -167.6(3) . . . . ?
N4 Mn2 O6 C61 -80.7(3) . . . . ?
O7 Mn2 O6 C61 179.5(3) . . . . ?
N2 Mn2 O6 C61 109.6(3) . . . . ?
O5' Mn2 O6 C61 10.4(6) . . . . ?
C63 Mn2 O6 C61 -172.1(3) . . . . ?
Mn1 O5 C61 O6 30.3(11) . . . . ?
Mn1 O5 C61 C62 -152.2(6) . . . . ?
Mn2 O6 C61 O5 -25.8(7) . . . . ?
Mn2 O6 C61 C62 156.7(3) . . . . ?
O5 Mn1 O5' Mn2 -176.7(17) . . . . ?
N1 Mn1 O5' Mn2 -78.8(10) . . . . ?
N3 Mn1 O5' Mn2 89.9(10) . . . . ?
O1 Mn1 O5' Mn2 173(2) . . . . ?
O3 Mn1 O5' Mn2 2.6(11) . . . . ?
O2 Mn1 O5' Mn2 180.0(8) . . . . ?
O4 Mn1 O5' Mn2 1.8(6) . . . . ?
C57 Mn1 O5' Mn2 178.0(4) . . . . ?
O4 Mn2 O5' Mn1 -2.1(7) . . . . ?
O6 Mn2 O5' Mn1 175.2(14) . . . . ?
O4' Mn2 O5' Mn1 -2.9(11) . . . . ?
O8 Mn2 O5' Mn1 179.2(3) . . . . ?
N4 Mn2 O5' Mn1 -99.2(10) . . . . ?
O7 Mn2 O5' Mn1 3.0(18) . . . . ?
N2 Mn2 O5' Mn1 93.5(10) . . . . ?
C63 Mn2 O5' Mn1 91(12) . . . . ?
