#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/82/2218228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218228
loop_
_publ_author_name
'Li, Heng-Da'
'Liu, Yang'
'Xu, Mao-Liang'
'Ng, Seik Weng'
_publ_section_title
;Poly[[μ₄-naphthalene-1,4-dicarboxylato-κ⁴O:O':O'':O'''-μ₂-naphthalene-1,4-dicarboxylato-κ⁴O,O':O'',O'''-bis(2-phenyl-1H-1,3,7,8-tetraazacyclopenta[l]phenanthrene-κ²N⁷,N⁸)dimanganese(II)]
 N,N-dimethylformamide solvate]
;
_journal_coeditor_code           RZ2195
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m704
_journal_page_last               m705
_journal_paper_doi               10.1107/S1600536808010787
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn2 (C12 H6 O4)2 (C19 H12 N4)2], C3 H7 N O'
_chemical_formula_moiety         'C62 H36 Mn2 N8 O8, C3 H7 N O'
_chemical_formula_sum            'C65 H43 Mn2 N9 O9'
_chemical_formula_weight         1203.96
_chemical_name_systematic
;
Poly[[μ₄-naphthalene-1,4-dicarboxylato-
κ⁴O:O':O'':O'''-
μ₂-naphthalene-1,4-dicarboxylato-
κ⁴O,O':O'',O'''-
bis(2-phenyl-1H-1,3,7,8-tetraazacyclopenta[l]phenanthrene-
κ²N⁷,N⁸)dimanganese(II)]
N,N-dimethylformamide solvate]
;
_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                105.720(10)
_cell_angle_beta                 100.480(10)
_cell_angle_gamma                101.670(10)
_cell_formula_units_Z            2
_cell_length_a                   9.240(2)
_cell_length_b                   14.852(5)
_cell_length_c                   21.921(5)
_cell_measurement_reflns_used    15789
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2745.1(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001) and OLEX (Dolomanov et al.,  2003)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.743
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         9443
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0801
_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)+(0.1308P)²+1.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                4800
_reflns_number_total             9443
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2195.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2745.0(13)
_cod_database_code               2218228
_cod_database_fobs_code          2218228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.80675(10) 0.75810(7) 0.69248(5) 0.0344(3) Uani d . 1 . .
Mn Mn2 1.06512(11) 0.08617(8) 0.75021(6) 0.0431(3) Uani d . 1 . .
O O1 0.8244(5) -0.1078(3) 0.7625(2) 0.0484(13) Uani d . 1 . .
O O2 0.8416(5) 0.0418(4) 0.7602(3) 0.0721(19) Uani d . 1 A .
O O3 0.0485(5) -0.0465(4) 0.6792(3) 0.0523(14) Uani d . 1 . .
O O4 0.0263(5) -0.1993(4) 0.6783(3) 0.0539(14) Uani d . 1 . .
O O5 0.8422(5) 0.5979(3) 0.6470(2) 0.0394(11) Uani d . 1 . .
O O6 0.8715(5) 0.6725(4) 0.7537(2) 0.0464(13) Uani d . 1 . .
O O7 1.0143(5) 0.1880(4) 0.6976(3) 0.0500(13) Uani d . 1 . .
O O8 1.0396(5) 0.2427(4) 0.8038(2) 0.0445(12) Uani d . 1 . .
N N1 0.6616(5) 0.7650(4) 0.6015(3) 0.0358(13) Uani d . 1 . .
N N2 0.1203(6) 0.6871(5) 0.4819(3) 0.0418(15) Uani d . 1 . .
N N3 0.0391(6) 0.6310(4) 0.5578(3) 0.0372(14) Uani d . 1 . .
H H3N -0.0221 0.6062 0.5778 0.045 Uiso calc R 1 . .
N N4 0.5621(6) 0.6932(4) 0.6907(3) 0.0335(13) Uani d . 1 . .
N N5 1.2081(6) 0.0765(4) 0.8419(3) 0.0433(15) Uani d . 1 . .
N N6 1.7453(6) 0.1593(5) 0.9659(3) 0.0479(16) Uani d . 1 . .
N N7 1.8308(6) 0.2076(4) 0.8873(3) 0.0439(15) Uani d . 1 . .
H H7N 1.8936 0.2302 0.8671 0.053 Uiso calc R 1 . .
N N8 1.3130(6) 0.1489(4) 0.7526(3) 0.0427(15) Uani d . 1 . .
C C1 0.5938(5) -0.0627(9) 0.7341(5) 0.027(8) Uani d PGDU 0.50 A 1
C C2 0.5072(7) -0.1025(11) 0.7707(5) 0.029(6) Uani d PGU 0.50 A 1
H H2 0.5551 -0.1156 0.8072 0.035 Uiso calc PR 0.50 A 1
C C3 0.3489(7) -0.1228(11) 0.7526(5) 0.037(5) Uani d PGU 0.50 A 1
H H3 0.2910 -0.1494 0.7771 0.045 Uiso calc PR 0.50 A 1
C C4 0.2773(5) -0.1033(10) 0.6980(5) 0.048(8) Uani d PGDU 0.50 A 1
C C5 0.3640(5) -0.0635(7) 0.6615(4) 0.048(10) Uani d PGU 0.50 A 1
C C6 0.5223(5) -0.0432(7) 0.6795(4) 0.034(10) Uani d PGU 0.50 A 1
C C7 0.6089(7) -0.0034(8) 0.6429(5) 0.054(4) Uani d PGU 0.50 A 1
H H7 0.7148 0.0102 0.6550 0.064 Uiso calc PR 0.50 A 1
C C8 0.5373(11) 0.0161(8) 0.5883(4) 0.071(5) Uani d PGU 0.50 A 1
H H8 0.5953 0.0428 0.5639 0.085 Uiso calc PR 0.50 A 1
C C9 0.3791(11) -0.0041(8) 0.5703(4) 0.067(5) Uani d PGU 0.50 A 1
H H9 0.3312 0.0089 0.5338 0.081 Uiso calc PR 0.50 A 1
C C10 0.2924(8) -0.0439(9) 0.6069(4) 0.063(5) Uani d PGU 0.50 A 1
H H10 0.1865 -0.0575 0.5948 0.076 Uiso calc PR 0.50 A 1
C C1' 0.5934(5) -0.0562(9) 0.7394(4) 0.047(11) Uani d PGDU 0.50 A 2
C C2' 0.5185(7) -0.0413(10) 0.6835(5) 0.048(13) Uani d PGU 0.50 A 2
H H2' 0.5741 -0.0190 0.6567 0.058 Uiso calc PR 0.50 A 2
C C3' 0.3604(7) -0.0597(9) 0.6676(4) 0.029(8) Uani d PGU 0.50 A 2
H H3' 0.3102 -0.0497 0.6301 0.035 Uiso calc PR 0.50 A 2
C C4' 0.2772(5) -0.0931(8) 0.7076(4) 0.021(5) Uani d PGDU 0.50 A 2
C C5' 0.3521(5) -0.1080(5) 0.7635(3) 0.028(5) Uani d PGU 0.50 A 2
C C6' 0.5103(5) -0.0895(6) 0.7794(3) 0.040(8) Uani d PGU 0.50 A 2
C C7' 0.5852(6) -0.1045(7) 0.8353(4) 0.039(3) Uani d PGU 0.50 A 2
H H7' 0.6910 -0.0921 0.8460 0.047 Uiso calc PR 0.50 A 2
C C8' 0.5020(9) -0.1378(6) 0.8753(3) 0.044(4) Uani d PGU 0.50 A 2
H H8' 0.5522 -0.1478 0.9128 0.053 Uiso calc PR 0.50 A 2
C C9' 0.3439(9) -0.1562(6) 0.8594(4) 0.046(4) Uani d PGU 0.50 A 2
H H9' 0.2883 -0.1786 0.8862 0.055 Uiso calc PR 0.50 A 2
C C10' 0.2690(6) -0.1413(6) 0.8035(4) 0.042(3) Uani d PGU 0.50 A 2
H H10' 0.1632 -0.1537 0.7929 0.051 Uiso calc PR 0.50 A 2
C C11 0.7665(7) -0.0412(5) 0.7541(4) 0.0456(19) Uani d D 1 . .
C C12 0.1025(8) -0.1168(6) 0.6854(3) 0.0422(18) Uani d D 1 . .
C C13 0.8782(7) 0.6019(5) 0.7074(4) 0.0394(17) Uani d . 1 . .
C C14 0.9218(7) 0.5171(5) 0.7226(3) 0.0370(16) Uani d . 1 . .
C C15 1.0253(7) 0.5249(5) 0.7819(3) 0.0346(16) Uani d . 1 . .
C C16 1.0953(8) 0.6157(5) 0.8332(4) 0.0485(19) Uani d . 1 . .
H H16 1.0697 0.6716 0.8290 0.058 Uiso calc R 1 . .
C C17 1.1988(9) 0.6212(6) 0.8881(4) 0.056(2) Uani d . 1 . .
H H17 1.2416 0.6804 0.9212 0.067 Uiso calc R 1 . .
C C18 1.2410(9) 0.5380(7) 0.8948(4) 0.063(2) Uani d . 1 . .
H H18 1.3150 0.5432 0.9315 0.075 Uiso calc R 1 . .
C C19 1.1752(8) 0.4502(6) 0.8485(4) 0.0492(19) Uani d . 1 . .
H H19 1.2030 0.3958 0.8545 0.059 Uiso calc R 1 . .
C C20 1.0646(7) 0.4397(5) 0.7909(3) 0.0369(16) Uani d . 1 . .
C C21 0.9922(7) 0.3487(5) 0.7412(3) 0.0349(16) Uani d . 1 . .
C C22 0.8966(8) 0.3436(5) 0.6850(4) 0.0407(17) Uani d . 1 . .
H H22 0.8517 0.2838 0.6527 0.049 Uiso calc R 1 . .
C C23 0.8646(7) 0.4275(5) 0.6751(3) 0.0388(17) Uani d . 1 . .
H H23 0.8027 0.4226 0.6352 0.047 Uiso calc R 1 . .
C C24 1.0185(7) 0.2543(5) 0.7487(4) 0.0402(17) Uani d . 1 . .
C C25 0.7115(7) 0.8015(5) 0.5574(4) 0.0444(18) Uani d . 1 . .
H H25 0.8161 0.8266 0.5646 0.053 Uiso calc R 1 . .
C C26 0.6146(8) 0.8038(6) 0.5007(4) 0.052(2) Uani d . 1 . .
H H26 0.6547 0.8283 0.4707 0.063 Uiso calc R 1 . .
C C27 0.4607(8) 0.7695(6) 0.4904(3) 0.0472(19) Uani d . 1 . .
H H27 0.3947 0.7705 0.4532 0.057 Uiso calc R 1 . .
C C28 0.4023(7) 0.7326(5) 0.5366(3) 0.0340(15) Uani d . 1 . .
C C29 0.5081(7) 0.7313(5) 0.5913(3) 0.0304(14) Uani d . 1 . .
C C30 0.2444(7) 0.6954(5) 0.5310(3) 0.0360(16) Uani d . 1 . .
C C31 -0.0010(7) 0.6479(5) 0.4995(3) 0.0404(17) Uani d . 1 . .
C C32 -0.1577(7) 0.6204(5) 0.4597(3) 0.0407(17) Uani d . 1 . .
C C33 -0.1849(8) 0.6449(6) 0.4017(4) 0.054(2) Uani d . 1 . .
H H33 -0.1045 0.6802 0.3906 0.065 Uiso calc R 1 . .
C C34 -0.3294(9) 0.6169(7) 0.3616(4) 0.062(2) Uani d . 1 . .
H H34 -0.3451 0.6322 0.3229 0.074 Uiso calc R 1 . .
C C35 -0.4512(8) 0.5666(6) 0.3772(4) 0.057(2) Uani d . 1 . .
H H35 -0.5489 0.5482 0.3498 0.068 Uiso calc R 1 . .
C C36 -0.4247(8) 0.5435(6) 0.4359(4) 0.058(2) Uani d . 1 . .
H H36 -0.5062 0.5104 0.4477 0.070 Uiso calc R 1 . .
C C37 -0.2806(7) 0.5693(6) 0.4757(4) 0.0454(18) Uani d . 1 . .
H H37 -0.2649 0.5525 0.5138 0.055 Uiso calc R 1 . .
C C38 0.1968(6) 0.6614(5) 0.5786(3) 0.0330(15) Uani d . 1 . .
C C39 0.2984(7) 0.6593(5) 0.6347(3) 0.0324(15) Uani d . 1 . .
C C40 0.4544(7) 0.6934(5) 0.6397(3) 0.0344(15) Uani d . 1 . .
C C41 0.2561(8) 0.6218(5) 0.6840(4) 0.0447(18) Uani d . 1 . .
H H41 0.1537 0.5966 0.6814 0.054 Uiso calc R 1 . .
C C42 0.3656(7) 0.6229(6) 0.7346(3) 0.0441(18) Uani d . 1 . .
H H42 0.3389 0.6003 0.7678 0.053 Uiso calc R 1 . .
C C43 0.5183(7) 0.6582(5) 0.7367(3) 0.0406(17) Uani d . 1 . .
H H43 0.5928 0.6574 0.7712 0.049 Uiso calc R 1 . .
C C44 1.1542(8) 0.0416(6) 0.8854(4) 0.059(2) Uani d . 1 . .
H H44 1.0494 0.0165 0.8777 0.070 Uiso calc R 1 . .
C C45 1.2488(10) 0.0416(7) 0.9412(4) 0.072(3) Uani d . 1 . .
H H45 1.2068 0.0186 0.9714 0.086 Uiso calc R 1 . .
C C46 1.4035(9) 0.0746(7) 0.9535(4) 0.064(2) Uani d . 1 . .
H H46 1.4675 0.0727 0.9909 0.076 Uiso calc R 1 . .
C C47 1.4632(7) 0.1115(5) 0.9083(4) 0.0427(18) Uani d . 1 . .
C C48 1.3611(7) 0.1117(5) 0.8531(3) 0.0385(17) Uani d . 1 . .
C C49 1.6241(7) 0.1468(5) 0.9147(4) 0.0435(18) Uani d . 1 . .
C C50 1.8678(8) 0.1949(5) 0.9482(3) 0.0425(18) Uani d . 1 . .
C C51 2.0230(8) 0.2242(6) 0.9890(4) 0.0481(19) Uani d . 1 . .
C C52 2.0480(9) 0.2083(7) 1.0480(4) 0.067(3) Uani d . 1 . .
H H52 1.9674 0.1757 1.0606 0.081 Uiso calc R 1 . .
C C53 2.1936(11) 0.2406(8) 1.0891(4) 0.085(3) Uani d . 1 . .
H H53 2.2091 0.2319 1.1300 0.103 Uiso calc R 1 . .
C C54 2.3144(10) 0.2850(8) 1.0708(5) 0.079(3) Uani d . 1 . .
H H54 2.4119 0.3047 1.0985 0.095 Uiso calc R 1 . .
C C55 2.2923(9) 0.3005(7) 1.0116(5) 0.075(3) Uani d . 1 . .
H H55 2.3744 0.3301 0.9985 0.090 Uiso calc R 1 . .
C C56 2.1443(9) 0.2713(7) 0.9708(4) 0.063(2) Uani d . 1 . .
H H56 2.1278 0.2839 0.9311 0.075 Uiso calc R 1 . .
C C57 1.6738(7) 0.1767(5) 0.8654(3) 0.0386(17) Uani d . 1 . .
C C58 1.5753(8) 0.1778(5) 0.8082(4) 0.0420(17) Uani d . 1 . .
C C59 1.4184(7) 0.1474(5) 0.8023(3) 0.0336(15) Uani d . 1 . .
C C60 1.6205(8) 0.2092(6) 0.7593(4) 0.055(2) Uani d . 1 . .
H H60 1.7237 0.2287 0.7609 0.066 Uiso calc R 1 . .
C C61 1.5131(9) 0.2115(6) 0.7086(4) 0.058(2) Uani d . 1 . .
H H61 1.5414 0.2336 0.6755 0.070 Uiso calc R 1 . .
C C62 1.3589(8) 0.1797(6) 0.7075(4) 0.053(2) Uani d . 1 . .
H H62 1.2856 0.1806 0.6726 0.064 Uiso calc R 1 . .
O O9 2.5478(19) 0.3811(10) 0.9394(7) 0.251(7) Uani d DU 1 . .
N N9 2.6817(9) 0.4487(5) 0.8833(4) 0.081(2) Uani d DU 1 . .
C C63 2.5473(15) 0.4057(7) 0.8923(7) 0.148(6) Uani d DU 1 . .
H H63 2.4561 0.3956 0.8620 0.178 Uiso calc R 1 . .
C C64 2.8345(11) 0.4717(9) 0.9235(6) 0.120(4) Uani d D 1 . .
H H64A 2.8304 0.4595 0.9641 0.181 Uiso calc R 1 . .
H H64B 2.8841 0.5388 0.9322 0.181 Uiso calc R 1 . .
H H64C 2.8908 0.4320 0.9010 0.181 Uiso calc R 1 . .
C C65 2.6539(17) 0.4727(9) 0.8232(5) 0.136(5) Uani d DU 1 . .
H H65A 2.5459 0.4589 0.8055 0.204 Uiso calc R 1 . .
H H65B 2.6969 0.4346 0.7921 0.204 Uiso calc R 1 . .
H H65C 2.7004 0.5404 0.8321 0.204 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Mn1 O1 1_665 1_565 94.88(19)
O4 Mn1 O6 1_665 . 94.6(2)
O1 Mn1 O6 1_565 . 102.2(2)
O4 Mn1 N1 1_665 . 101.0(2)
O1 Mn1 N1 1_565 . 103.1(2)
O6 Mn1 N1 . . 148.9(2)
O4 Mn1 N4 1_665 . 170.2(2)
O1 Mn1 N4 1_565 . 94.20(18)
O6 Mn1 N4 . . 87.09(19)
N1 Mn1 N4 . . 73.34(19)
O4 Mn1 O5 1_665 . 81.46(17)
O1 Mn1 O5 1_565 . 159.11(18)
O6 Mn1 O5 . . 57.90(17)
N1 Mn1 O5 . . 97.75(18)
N4 Mn1 O5 . . 91.31(17)
O2 Mn2 O3 . 1_655 94.0(2)
O2 Mn2 O7 . . 95.2(2)
O3 Mn2 O7 1_655 . 107.4(2)
O2 Mn2 N5 . . 102.3(2)
O3 Mn2 N5 1_655 . 103.1(2)
O7 Mn2 N5 . . 143.5(2)
O2 Mn2 N8 . . 172.5(2)
O3 Mn2 N8 1_655 . 93.1(2)
O7 Mn2 N8 . . 85.2(2)
N5 Mn2 N8 . . 73.5(2)
O2 Mn2 O8 . . 82.28(18)
O3 Mn2 O8 1_655 . 163.32(19)
O7 Mn2 O8 . . 57.07(18)
N5 Mn2 O8 . . 93.55(19)
N8 Mn2 O8 . . 91.70(19)
C11 O1 Mn1 . 1_545 127.7(5)
C11 O2 Mn2 . . 128.6(5)
C12 O3 Mn2 . 1_455 129.6(5)
C12 O4 Mn1 . 1_445 128.5(4)
C13 O5 Mn1 . . 83.7(4)
C13 O6 Mn1 . . 95.8(4)
C24 O7 Mn2 . . 94.4(4)
C24 O8 Mn2 . . 86.6(4)
C25 N1 C29 . . 117.5(6)
C25 N1 Mn1 . . 126.0(4)
C29 N1 Mn1 . . 116.5(4)
C31 N2 C30 . . 105.4(5)
C31 N3 C38 . . 107.0(5)
C31 N3 H3N . . 126.5
C38 N3 H3N . . 126.5
C43 N4 C40 . . 119.2(5)
C43 N4 Mn1 . . 124.8(4)
C40 N4 Mn1 . . 115.9(4)
C44 N5 C48 . . 118.7(7)
C44 N5 Mn2 . . 125.3(5)
C48 N5 Mn2 . . 116.0(5)
C50 N6 C49 . . 105.2(6)
C57 N7 C50 . . 106.7(6)
C57 N7 H7N . . 126.7
C50 N7 H7N . . 126.7
C62 N8 C59 . . 118.0(6)
C62 N8 Mn2 . . 125.3(5)
C59 N8 Mn2 . . 116.5(4)
C2 C1 C6 . . 120.0
C2 C1 C11 . . 119.5(5)
C6 C1 C11 . . 120.5(5)
C1 C2 C3 . . 120.0
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C4 C3 C2 . . 120.0
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
C3 C4 C5 . . 120.0
C3 C4 C12 . . 117.1(5)
C5 C4 C12 . . 122.6(5)
C6 C5 C4 . . 120.0
C6 C5 C10 . . 120.0
C4 C5 C10 . . 120.0
C7 C6 C5 . . 120.0
C7 C6 C1 . . 120.0
C5 C6 C1 . . 120.0
C6 C7 C8 . . 120.0
C6 C7 H7 . . 120.0
C8 C7 H7 . . 120.0
C9 C8 C7 . . 120.0
C9 C8 H8 . . 120.0
C7 C8 H8 . . 120.0
C8 C9 C10 . . 120.0
C8 C9 H9 . . 120.0
C10 C9 H9 . . 120.0
C9 C10 C5 . . 120.0
C9 C10 H10 . . 120.0
C5 C10 H10 . . 120.0
C2' C1' C6' . . 120.0
C2' C1' C11 . . 119.4(5)
C6' C1' C11 . . 120.6(5)
C1' C2' C3' . . 120.0
C1' C2' H2' . . 120.0
C3' C2' H2' . . 120.0
C2' C3' C4' . . 120.0
C2' C3' H3' . . 120.0
C4' C3' H3' . . 120.0
C5' C4' C3' . . 120.0
C5' C4' C12 . . 122.6(4)
C3' C4' C12 . . 117.4(4)
C4' C5' C6' . . 120.0
C4' C5' C10' . . 120.0
C6' C5' C10' . . 120.0
C7' C6' C5' . . 120.0
C7' C6' C1' . . 120.0
C5' C6' C1' . . 120.0
C8' C7' C6' . . 120.0
C8' C7' H7' . . 120.0
C6' C7' H7' . . 120.0
C9' C8' C7' . . 120.0
C9' C8' H8' . . 120.0
C7' C8' H8' . . 120.0
C10' C9' C8' . . 120.0
C10' C9' H9' . . 120.0
C8' C9' H9' . . 120.0
C9' C10' C5' . . 120.0
C9' C10' H10' . . 120.0
C5' C10' H10' . . 120.0
O2 C11 O1 . . 124.3(6)
O2 C11 C1 . . 117.2(7)
O1 C11 C1 . . 118.5(7)
O2 C11 C1' . . 114.9(7)
O1 C11 C1' . . 120.7(7)
O4 C12 O3 . . 125.5(6)
O4 C12 C4' . . 118.6(7)
O3 C12 C4' . . 115.8(7)
O4 C12 C4 . . 115.2(7)
O3 C12 C4 . . 119.2(8)
O6 C13 O5 . . 122.5(6)
O6 C13 C14 . . 119.2(6)
O5 C13 C14 . . 118.2(6)
O6 C13 Mn1 . . 55.5(3)
O5 C13 Mn1 . . 67.1(4)
C14 C13 Mn1 . . 174.6(5)
C23 C14 C15 . . 118.5(6)
C23 C14 C13 . . 117.7(7)
C15 C14 C13 . . 123.7(7)
C14 C15 C16 . . 122.5(6)
C14 C15 C20 . . 119.6(6)
C16 C15 C20 . . 117.9(6)
C17 C16 C15 . . 120.9(7)
C17 C16 H16 . . 119.6
C15 C16 H16 . . 119.6
C16 C17 C18 . . 120.4(8)
C16 C17 H17 . . 119.8
C18 C17 H17 . . 119.8
C19 C18 C17 . . 120.8(8)
C19 C18 H18 . . 119.6
C17 C18 H18 . . 119.6
C18 C19 C20 . . 121.3(7)
C18 C19 H19 . . 119.3
C20 C19 H19 . . 119.3
C19 C20 C21 . . 123.1(6)
C19 C20 C15 . . 118.5(7)
C21 C20 C15 . . 118.3(6)
C22 C21 C20 . . 120.8(6)
C22 C21 C24 . . 117.3(7)
C20 C21 C24 . . 121.9(6)
C21 C22 C23 . . 120.6(7)
C21 C22 H22 . . 119.7
C23 C22 H22 . . 119.7
C14 C23 C22 . . 122.0(7)
C14 C23 H23 . . 119.0
C22 C23 H23 . . 119.0
O8 C24 O7 . . 121.9(6)
O8 C24 C21 . . 120.3(7)
O7 C24 C21 . . 117.8(7)
O8 C24 Mn2 . . 65.0(4)
O7 C24 Mn2 . . 56.9(4)
C21 C24 Mn2 . . 174.7(5)
N1 C25 C26 . . 123.6(6)
N1 C25 H25 . . 118.2
C26 C25 H25 . . 118.2
C27 C26 C25 . . 118.9(7)
C27 C26 H26 . . 120.6
C25 C26 H26 . . 120.6
C26 C27 C28 . . 119.6(7)
C26 C27 H27 . . 120.2
C28 C27 H27 . . 120.2
C29 C28 C27 . . 117.6(6)
C29 C28 C30 . . 118.0(6)
C27 C28 C30 . . 124.3(6)
N1 C29 C28 . . 122.9(6)
N1 C29 C40 . . 117.3(6)
C28 C29 C40 . . 119.8(5)
C38 C30 N2 . . 110.4(5)
C38 C30 C28 . . 120.7(6)
N2 C30 C28 . . 128.9(6)
N2 C31 N3 . . 111.7(6)
N2 C31 C32 . . 124.3(6)
N3 C31 C32 . . 123.8(6)
C37 C32 C33 . . 118.5(6)
C37 C32 C31 . . 123.1(7)
C33 C32 C31 . . 118.5(6)
C34 C33 C32 . . 120.4(7)
C34 C33 H33 . . 119.8
C32 C33 H33 . . 119.8
C33 C34 C35 . . 121.3(8)
C33 C34 H34 . . 119.3
C35 C34 H34 . . 119.3
C34 C35 C36 . . 118.4(7)
C34 C35 H35 . . 120.8
C36 C35 H35 . . 120.8
C37 C36 C35 . . 120.8(7)
C37 C36 H36 . . 119.6
C35 C36 H36 . . 119.6
C36 C37 C32 . . 120.6(7)
C36 C37 H37 . . 119.7
C32 C37 H37 . . 119.7
C30 C38 N3 . . 105.5(5)
C30 C38 C39 . . 123.4(6)
N3 C38 C39 . . 131.0(6)
C40 C39 C38 . . 116.2(6)
C40 C39 C41 . . 117.8(6)
C38 C39 C41 . . 125.9(6)
N4 C40 C39 . . 121.4(6)
N4 C40 C29 . . 116.9(5)
C39 C40 C29 . . 121.8(6)
C42 C41 C39 . . 119.7(6)
C42 C41 H41 . . 120.1
C39 C41 H41 . . 120.1
C41 C42 C43 . . 119.4(6)
C41 C42 H42 . . 120.3
C43 C42 H42 . . 120.3
N4 C43 C42 . . 122.4(6)
N4 C43 H43 . . 118.8
C42 C43 H43 . . 118.8
N5 C44 C45 . . 121.8(7)
N5 C44 H44 . . 119.1
C45 C44 H44 . . 119.1
C46 C45 C44 . . 121.2(8)
C46 C45 H45 . . 119.4
C44 C45 H45 . . 119.4
C45 C46 C47 . . 118.1(8)
C45 C46 H46 . . 120.9
C47 C46 H46 . . 120.9
C48 C47 C46 . . 118.1(7)
C48 C47 C49 . . 118.2(6)
C46 C47 C49 . . 123.7(7)
N5 C48 C47 . . 122.1(6)
N5 C48 C59 . . 117.4(6)
C47 C48 C59 . . 120.4(6)
N6 C49 C57 . . 111.1(6)
N6 C49 C47 . . 129.0(7)
C57 C49 C47 . . 119.9(6)
N6 C50 N7 . . 111.9(6)
N6 C50 C51 . . 124.6(7)
N7 C50 C51 . . 123.3(6)
C52 C51 C56 . . 119.3(7)
C52 C51 C50 . . 119.0(7)
C56 C51 C50 . . 121.7(7)
C51 C52 C53 . . 119.8(8)
C51 C52 H52 . . 120.1
C53 C52 H52 . . 120.1
C54 C53 C52 . . 121.2(9)
C54 C53 H53 . . 119.4
C52 C53 H53 . . 119.4
C53 C54 C55 . . 119.9(8)
C53 C54 H54 . . 120.0
C55 C54 H54 . . 120.0
C54 C55 C56 . . 119.2(8)
C54 C55 H55 . . 120.4
C56 C55 H55 . . 120.4
C51 C56 C55 . . 120.5(9)
C51 C56 H56 . . 119.7
C55 C56 H56 . . 119.7
N7 C57 C49 . . 105.1(6)
N7 C57 C58 . . 130.6(7)
C49 C57 C58 . . 124.2(6)
C60 C58 C59 . . 117.5(7)
C60 C58 C57 . . 125.7(6)
C59 C58 C57 . . 116.8(6)
N8 C59 C58 . . 123.1(6)
N8 C59 C48 . . 116.4(6)
C58 C59 C48 . . 120.4(6)
C61 C60 C58 . . 119.6(7)
C61 C60 H60 . . 120.2
C58 C60 H60 . . 120.2
C60 C61 C62 . . 118.2(7)
C60 C61 H61 . . 120.9
C62 C61 H61 . . 120.9
N8 C62 C61 . . 123.5(8)
N8 C62 H62 . . 118.2
C61 C62 H62 . . 118.2
C63 N9 C64 . . 129.9(11)
C63 N9 C65 . . 109.3(11)
C64 N9 C65 . . 120.8(10)
O9 C63 N9 . . 118.8(16)
O9 C63 H63 . . 120.6
N9 C63 H63 . . 120.6
N9 C64 H64A . . 109.5
N9 C64 H64B . . 109.5
H64A C64 H64B . . 109.5
N9 C64 H64C . . 109.5
H64A C64 H64C . . 109.5
H64B C64 H64C . . 109.5
N9 C65 H65A . . 109.5
N9 C65 H65B . . 109.5
H65A C65 H65B . . 109.5
N9 C65 H65C . . 109.5
H65A C65 H65C . . 109.5
H65B C65 H65C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 1_565 2.115(5) yes
Mn1 O4 1_665 2.105(4) yes
Mn1 O5 . 2.431(5) yes
Mn1 O6 . 2.171(5) yes
Mn1 N1 . 2.232(5) yes
Mn1 N4 . 2.259(5) yes
Mn2 O2 . 2.107(5) yes
Mn2 O3 1_655 2.112(5) yes
Mn2 O7 . 2.208(5) yes
Mn2 O8 . 2.384(5) yes
Mn2 N5 . 2.252(6) yes
Mn2 N8 . 2.277(5) yes
O1 C11 . 1.255(8) ?
O2 C11 . 1.246(8) ?
O3 C12 . 1.272(8) ?
O4 C12 . 1.237(8) ?
O4 Mn1 1_445 2.105(4) ?
O5 C13 . 1.285(8) ?
O6 C13 . 1.268(8) ?
O7 C24 . 1.264(8) ?
O8 C24 . 1.252(8) ?
N1 C25 . 1.335(8) ?
N1 C29 . 1.360(7) ?
N2 C31 . 1.325(8) ?
N2 C30 . 1.381(8) ?
N3 C31 . 1.370(9) ?
N3 C38 . 1.384(7) ?
N3 H3N . 0.8600 ?
N4 C43 . 1.342(8) ?
N4 C40 . 1.357(8) ?
N5 C44 . 1.327(9) ?
N5 C48 . 1.356(8) ?
N6 C50 . 1.319(8) ?
N6 C49 . 1.375(9) ?
N7 C57 . 1.380(8) ?
N7 C50 . 1.390(9) ?
N7 H7N . 0.8600 ?
N8 C62 . 1.298(9) ?
N8 C59 . 1.331(8) ?
C1 C2 . 1.3900 ?
C1 C6 . 1.3900 ?
C1 C11 . 1.517(8) ?
C2 C3 . 1.3900 ?
C2 H2 . 0.9300 ?
C3 C4 . 1.3900 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.3900 ?
C4 C12 . 1.550(8) ?
C5 C6 . 1.3900 ?
C5 C10 . 1.3900 ?
C6 C7 . 1.3900 ?
C7 C8 . 1.3900 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.3900 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.3900 ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C1' C2' . 1.3900 ?
C1' C6' . 1.3900 ?
C1' C11 . 1.530(8) ?
C2' C3' . 1.3900 ?
C2' H2' . 0.9300 ?
C3' C4' . 1.3900 ?
C3' H3' . 0.9300 ?
C4' C5' . 1.3900 ?
C4' C12 . 1.535(8) ?
C5' C6' . 1.3900 ?
C5' C10' . 1.3900 ?
C6' C7' . 1.3900 ?
C7' C8' . 1.3900 ?
C7' H7' . 0.9300 ?
C8' C9' . 1.3900 ?
C8' H8' . 0.9300 ?
C9' C10' . 1.3900 ?
C9' H9' . 0.9300 ?
C10' H10' . 0.9300 ?
C13 C14 . 1.499(9) ?
C14 C23 . 1.378(9) ?
C14 C15 . 1.427(9) ?
C15 C16 . 1.437(10) ?
C15 C20 . 1.438(9) ?
C16 C17 . 1.366(10) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.406(11) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.355(11) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.421(9) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.426(9) ?
C21 C22 . 1.351(9) ?
C21 C24 . 1.516(9) ?
C22 C23 . 1.400(9) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C25 C26 . 1.407(10) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.363(9) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.414(9) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.410(9) ?
C28 C30 . 1.421(8) ?
C29 C40 . 1.445(9) ?
C30 C38 . 1.378(9) ?
C31 C32 . 1.460(9) ?
C32 C37 . 1.389(9) ?
C32 C33 . 1.408(10) ?
C33 C34 . 1.371(10) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.371(11) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.411(11) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.367(10) ?
C36 H36 . 0.9300 ?
C37 H37 . 0.9300 ?
C38 C39 . 1.416(9) ?
C39 C40 . 1.401(8) ?
C39 C41 . 1.423(9) ?
C41 C42 . 1.353(9) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.390(9) ?
C42 H42 . 0.9300 ?
C43 H43 . 0.9300 ?
C44 C45 . 1.370(11) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.365(11) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.399(10) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.393(10) ?
C47 C49 . 1.441(9) ?
C48 C59 . 1.490(9) ?
C49 C57 . 1.391(10) ?
C50 C51 . 1.454(10) ?
C51 C52 . 1.365(11) ?
C51 C56 . 1.379(11) ?
C52 C53 . 1.384(11) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.360(13) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.365(13) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.400(11) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C57 C58 . 1.415(10) ?
C58 C60 . 1.377(10) ?
C58 C59 . 1.399(9) ?
C60 C61 . 1.362(11) ?
C60 H60 . 0.9300 ?
C61 C62 . 1.401(10) ?
C61 H61 . 0.9300 ?
C62 H62 . 0.9300 ?
O9 C63 . 1.18(2) ?
N9 C63 . 1.351(9) ?
N9 C64 . 1.440(8) ?
N9 C65 . 1.449(8) ?
C63 H63 . 0.9300 ?
C64 H64A . 0.9600 ?
C64 H64B . 0.9600 ?
C64 H64C . 0.9600 ?
C65 H65A . 0.9600 ?
C65 H65B . 0.9600 ?
C65 H65C . 0.9600 ?
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_site_symmetry_1
_geom_torsion
O3 Mn2 O2 C11 1_655 31.4(8)
O7 Mn2 O2 C11 . 139.3(8)
N5 Mn2 O2 C11 . -73.0(8)
O8 Mn2 O2 C11 . -165.0(8)
C24 Mn2 O2 C11 . 167.4(8)
O4 Mn1 O5 C13 1_665 98.9(4)
O1 Mn1 O5 C13 1_565 17.7(6)
O6 Mn1 O5 C13 . -1.9(3)
N1 Mn1 O5 C13 . -161.1(3)
N4 Mn1 O5 C13 . -87.7(4)
O4 Mn1 O6 C13 1_665 -75.0(4)
O1 Mn1 O6 C13 1_565 -171.0(4)
N1 Mn1 O6 C13 . 45.1(5)
N4 Mn1 O6 C13 . 95.4(4)
O5 Mn1 O6 C13 . 2.0(3)
O2 Mn2 O7 C24 . 78.8(4)
O3 Mn2 O7 C24 1_655 174.7(4)
N5 Mn2 O7 C24 . -39.9(5)
N8 Mn2 O7 C24 . -93.6(4)
O8 Mn2 O7 C24 . 1.5(4)
O2 Mn2 O8 C24 . -102.9(4)
O3 Mn2 O8 C24 1_655 -24.9(8)
O7 Mn2 O8 C24 . -1.5(4)
N5 Mn2 O8 C24 . 155.2(4)
N8 Mn2 O8 C24 . 81.7(4)
O4 Mn1 N1 C25 1_665 -8.7(6)
O1 Mn1 N1 C25 1_565 89.0(6)
O6 Mn1 N1 C25 . -127.2(6)
N4 Mn1 N1 C25 . 179.5(6)
O5 Mn1 N1 C25 . -91.4(6)
C13 Mn1 N1 C25 . -102.6(6)
O4 Mn1 N1 C29 1_665 173.2(4)
O1 Mn1 N1 C29 1_565 -89.1(5)
O6 Mn1 N1 C29 . 54.7(6)
N4 Mn1 N1 C29 . 1.4(4)
O5 Mn1 N1 C29 . 90.5(5)
C13 Mn1 N1 C29 . 79.3(5)
O1 Mn1 N4 C43 1_565 -77.6(6)
O6 Mn1 N4 C43 . 24.5(5)
N1 Mn1 N4 C43 . 180.0(6)
O5 Mn1 N4 C43 . 82.3(5)
C13 Mn1 N4 C43 . 53.1(6)
O1 Mn1 N4 C40 1_565 100.5(5)
O6 Mn1 N4 C40 . -157.4(5)
N1 Mn1 N4 C40 . -1.9(4)
O5 Mn1 N4 C40 . -99.6(5)
C13 Mn1 N4 C40 . -128.8(5)
O2 Mn2 N5 C44 . 5.6(7)
O3 Mn2 N5 C44 1_655 -91.5(6)
O7 Mn2 N5 C44 . 122.3(6)
N8 Mn2 N5 C44 . 179.2(7)
O8 Mn2 N5 C44 . 88.5(6)
C24 Mn2 N5 C44 . 101.7(6)
O2 Mn2 N5 C48 . -172.7(5)
O3 Mn2 N5 C48 1_655 90.2(5)
O7 Mn2 N5 C48 . -56.0(6)
N8 Mn2 N5 C48 . 0.9(5)
O8 Mn2 N5 C48 . -89.9(5)
C24 Mn2 N5 C48 . -76.7(5)
O3 Mn2 N8 C62 1_655 74.5(6)
O7 Mn2 N8 C62 . -32.8(6)
N5 Mn2 N8 C62 . 177.3(7)
O8 Mn2 N8 C62 . -89.5(6)
C24 Mn2 N8 C62 . -61.4(6)
O3 Mn2 N8 C59 1_655 -100.8(5)
O7 Mn2 N8 C59 . 152.0(5)
N5 Mn2 N8 C59 . 2.0(5)
O8 Mn2 N8 C59 . 95.2(5)
C24 Mn2 N8 C59 . 123.4(5)
C6 C1 C2 C3 . 0.0
C11 C1 C2 C3 . -179.8(9)
C1 C2 C3 C4 . 0.0
C2 C3 C4 C5 . 0.0
C2 C3 C4 C12 . -173.3(9)
C3 C4 C5 C6 . 0.0
C12 C4 C5 C6 . 172.9(10)
C3 C4 C5 C10 . 180.0
C12 C4 C5 C10 . -7.1(10)
C4 C5 C6 C7 . 180.0
C10 C5 C6 C7 . 0.0
C4 C5 C6 C1 . 0.0
C10 C5 C6 C1 . 180.0
C2 C1 C6 C7 . 180.0
C11 C1 C6 C7 . -0.2(9)
C2 C1 C6 C5 . 0.0
C11 C1 C6 C5 . 179.8(9)
C5 C6 C7 C8 . 0.0
C1 C6 C7 C8 . 180.0
C6 C7 C8 C9 . 0.0
C7 C8 C9 C10 . 0.0
C8 C9 C10 C5 . 0.0
C6 C5 C10 C9 . 0.0
C4 C5 C10 C9 . 180.0
C6' C1' C2' C3' . 0.0
C11 C1' C2' C3' . 176.5(9)
C1' C2' C3' C4' . 0.0
C2' C3' C4' C5' . 0.0
C2' C3' C4' C12 . -177.1(8)
C3' C4' C5' C6' . 0.0
C12 C4' C5' C6' . 176.9(8)
C3' C4' C5' C10' . 180.0
C12 C4' C5' C10' . -3.1(8)
C4' C5' C6' C7' . 180.0
C10' C5' C6' C7' . 0.0
C4' C5' C6' C1' . 0.0
C10' C5' C6' C1' . 180.0
C2' C1' C6' C7' . 180.0
C11 C1' C6' C7' . 3.6(9)
C2' C1' C6' C5' . 0.0
C11 C1' C6' C5' . -176.4(9)
C5' C6' C7' C8' . 0.0
C1' C6' C7' C8' . 180.0
C6' C7' C8' C9' . 0.0
C7' C8' C9' C10' . 0.0
C8' C9' C10' C5' . 0.0
C4' C5' C10' C9' . 180.0
C6' C5' C10' C9' . 0.0
Mn2 O2 C11 O1 . 25.4(13)
Mn2 O2 C11 C1 . -153.6(6)
Mn2 O2 C11 C1' . -158.4(6)
Mn1 O1 C11 O2 1_545 -116.3(8)
Mn1 O1 C11 C1 1_545 62.7(9)
Mn1 O1 C11 C1' 1_545 67.7(9)
C2 C1 C11 O2 . -128.5(7)
C6 C1 C11 O2 . 51.7(11)
C2 C1 C11 O1 . 52.5(9)
C6 C1 C11 O1 . -127.3(7)
C2 C1 C11 C1' . -66(7)
C6 C1 C11 C1' . 114(7)
C2' C1' C11 O2 . 59.2(9)
C6' C1' C11 O2 . -124.4(8)
C2' C1' C11 O1 . -124.4(7)
C6' C1' C11 O1 . 52.0(11)
C2' C1' C11 C1 . -60(7)
C6' C1' C11 C1 . 116(7)
Mn1 O4 C12 O3 1_445 -27.7(11)
Mn1 O4 C12 C4' 1_445 148.4(6)
Mn1 O4 C12 C4 1_445 156.8(6)
Mn2 O3 C12 O4 1_455 114.4(8)
Mn2 O3 C12 C4' 1_455 -61.8(8)
Mn2 O3 C12 C4 1_455 -70.3(9)
C5' C4' C12 O4 . -53.8(10)
C3' C4' C12 O4 . 123.1(6)
C5' C4' C12 O3 . 122.6(7)
C3' C4' C12 O3 . -60.4(7)
C5' C4' C12 C4 . -121(5)
C3' C4' C12 C4 . 56(4)
C3 C4 C12 O4 . -58.9(8)
C5 C4 C12 O4 . 128.0(7)
C3 C4 C12 O3 . 125.4(6)
C5 C4 C12 O3 . -47.7(11)
C3 C4 C12 C4' . 58(4)
C5 C4 C12 C4' . -116(5)
Mn1 O6 C13 O5 . -3.8(7)
Mn1 O6 C13 C14 . 179.5(5)
Mn1 O5 C13 O6 . 3.4(6)
Mn1 O5 C13 C14 . -179.9(5)
O6 C13 C14 C23 . 151.0(6)
O5 C13 C14 C23 . -25.9(8)
O6 C13 C14 C15 . -32.5(9)
O5 C13 C14 C15 . 150.6(6)
C23 C14 C15 C16 . 177.6(6)
C13 C14 C15 C16 . 1.2(9)
C23 C14 C15 C20 . -1.1(9)
C13 C14 C15 C20 . -177.6(5)
C14 C15 C16 C17 . -177.1(7)
C20 C15 C16 C17 . 1.6(10)
C15 C16 C17 C18 . 1.2(12)
C16 C17 C18 C19 . -2.9(13)
C17 C18 C19 C20 . 1.6(12)
C18 C19 C20 C21 . -179.7(7)
C18 C19 C20 C15 . 1.2(10)
C14 C15 C20 C19 . 176.1(6)
C16 C15 C20 C19 . -2.7(9)
C14 C15 C20 C21 . -3.1(8)
C16 C15 C20 C21 . 178.1(6)
C19 C20 C21 C22 . -174.9(6)
C15 C20 C21 C22 . 4.3(9)
C19 C20 C21 C24 . 5.1(9)
C15 C20 C21 C24 . -175.8(5)
C20 C21 C22 C23 . -1.1(9)
C24 C21 C22 C23 . 178.9(6)
C15 C14 C23 C22 . 4.4(9)
C13 C14 C23 C22 . -178.9(6)
C21 C22 C23 C14 . -3.4(10)
Mn2 O8 C24 O7 . 2.6(6)
Mn2 O8 C24 C21 . -179.3(6)
Mn2 O7 C24 O8 . -2.9(7)
Mn2 O7 C24 C21 . 179.0(5)
C22 C21 C24 O8 . -146.0(6)
C20 C21 C24 O8 . 34.0(9)
C22 C21 C24 O7 . 32.2(9)
C20 C21 C24 O7 . -147.8(6)
C29 N1 C25 C26 . -2.0(10)
Mn1 N1 C25 C26 . 179.9(6)
N1 C25 C26 C27 . 1.7(12)
C25 C26 C27 C28 . 0.0(12)
C26 C27 C28 C29 . -1.2(11)
C26 C27 C28 C30 . 179.8(7)
C25 N1 C29 C28 . 0.7(10)
Mn1 N1 C29 C28 . 178.9(5)
C25 N1 C29 C40 . -179.1(6)
Mn1 N1 C29 C40 . -0.8(7)
C27 C28 C29 N1 . 0.9(10)
C30 C28 C29 N1 . 180.0(6)
C27 C28 C29 C40 . -179.4(6)
C30 C28 C29 C40 . -0.3(10)
C31 N2 C30 C38 . -0.3(8)
C31 N2 C30 C28 . 179.8(7)
C29 C28 C30 C38 . 1.5(10)
C27 C28 C30 C38 . -179.5(7)
C29 C28 C30 N2 . -178.6(7)
C27 C28 C30 N2 . 0.4(12)
C30 N2 C31 N3 . 0.3(8)
C30 N2 C31 C32 . -176.1(7)
C38 N3 C31 N2 . -0.1(8)
C38 N3 C31 C32 . 176.3(7)
N2 C31 C32 C37 . 172.2(7)
N3 C31 C32 C37 . -3.8(11)
N2 C31 C32 C33 . -6.2(11)
N3 C31 C32 C33 . 177.8(7)
C37 C32 C33 C34 . -1.3(11)
C31 C32 C33 C34 . 177.2(7)
C32 C33 C34 C35 . 1.5(13)
C33 C34 C35 C36 . -0.3(13)
C34 C35 C36 C37 . -1.0(12)
C35 C36 C37 C32 . 1.2(12)
C33 C32 C37 C36 . -0.1(11)
C31 C32 C37 C36 . -178.5(7)
N2 C30 C38 N3 . 0.3(8)
C28 C30 C38 N3 . -179.8(6)
N2 C30 C38 C39 . 179.0(6)
C28 C30 C38 C39 . -1.1(11)
C31 N3 C38 C30 . -0.1(7)
C31 N3 C38 C39 . -178.7(7)
C30 C38 C39 C40 . -0.7(10)
N3 C38 C39 C40 . 177.7(7)
C30 C38 C39 C41 . -177.5(7)
N3 C38 C39 C41 . 0.9(12)
C43 N4 C40 C39 . 1.2(10)
Mn1 N4 C40 C39 . -177.0(5)
C43 N4 C40 C29 . -179.6(6)
Mn1 N4 C40 C29 . 2.2(7)
C38 C39 C40 N4 . -178.9(6)
C41 C39 C40 N4 . -1.8(10)
C38 C39 C40 C29 . 1.9(9)
C41 C39 C40 C29 . 179.0(6)
N1 C29 C40 N4 . -1.0(9)
C28 C29 C40 N4 . 179.3(6)
N1 C29 C40 C39 . 178.2(6)
C28 C29 C40 C39 . -1.5(10)
C40 C39 C41 C42 . 2.1(10)
C38 C39 C41 C42 . 178.9(7)
C39 C41 C42 C43 . -1.9(11)
C40 N4 C43 C42 . -0.9(10)
Mn1 N4 C43 C42 . 177.1(5)
C41 C42 C43 N4 . 1.3(12)
C48 N5 C44 C45 . 0.8(12)
Mn2 N5 C44 C45 . -177.5(7)
N5 C44 C45 C46 . -2.2(15)
C44 C45 C46 C47 . 1.9(15)
C45 C46 C47 C48 . -0.5(12)
C45 C46 C47 C49 . -178.7(8)
C44 N5 C48 C47 . 0.7(10)
Mn2 N5 C48 C47 . 179.1(5)
C44 N5 C48 C59 . 178.1(6)
Mn2 N5 C48 C59 . -3.4(7)
C46 C47 C48 N5 . -0.8(11)
C49 C47 C48 N5 . 177.5(6)
C46 C47 C48 C59 . -178.2(7)
C49 C47 C48 C59 . 0.1(10)
C50 N6 C49 C57 . -0.9(8)
C50 N6 C49 C47 . -178.9(7)
C48 C47 C49 N6 . 175.6(7)
C46 C47 C49 N6 . -6.2(13)
C48 C47 C49 C57 . -2.2(10)
C46 C47 C49 C57 . 176.0(7)
C49 N6 C50 N7 . 0.9(8)
C49 N6 C50 C51 . 176.8(7)
C57 N7 C50 N6 . -0.6(8)
C57 N7 C50 C51 . -176.5(7)
N6 C50 C51 C52 . 5.0(12)
N7 C50 C51 C52 . -179.6(7)
N6 C50 C51 C56 . -172.3(7)
N7 C50 C51 C56 . 3.1(12)
C56 C51 C52 C53 . 1.0(14)
C50 C51 C52 C53 . -176.3(8)
C51 C52 C53 C54 . -2.7(16)
C52 C53 C54 C55 . 1.8(17)
C53 C54 C55 C56 . 0.7(16)
C52 C51 C56 C55 . 1.5(13)
C50 C51 C56 C55 . 178.7(8)
C54 C55 C56 C51 . -2.4(14)
C50 N7 C57 C49 . 0.0(7)
C50 N7 C57 C58 . 176.6(7)
N6 C49 C57 N7 . 0.6(8)
C47 C49 C57 N7 . 178.8(6)
N6 C49 C57 C58 . -176.3(7)
C47 C49 C57 C58 . 1.9(11)
N7 C57 C58 C60 . 2.2(13)
C49 C57 C58 C60 . 178.2(7)
N7 C57 C58 C59 . -175.3(7)
C49 C57 C58 C59 . 0.7(11)
C62 N8 C59 C58 . 0.3(10)
Mn2 N8 C59 C58 . 175.9(5)
C62 N8 C59 C48 . 180.0(6)
Mn2 N8 C59 C48 . -4.4(8)
C60 C58 C59 N8 . -0.9(11)
C57 C58 C59 N8 . 176.9(6)
C60 C58 C59 C48 . 179.5(7)
C57 C58 C59 C48 . -2.8(10)
N5 C48 C59 N8 . 5.3(9)
C47 C48 C59 N8 . -177.2(6)
N5 C48 C59 C58 . -175.0(6)
C47 C48 C59 C58 . 2.4(10)
C59 C58 C60 C61 . 1.3(12)
C57 C58 C60 C61 . -176.2(8)
C58 C60 C61 C62 . -1.2(13)
C59 N8 C62 C61 . -0.2(12)
Mn2 N8 C62 C61 . -175.3(6)
C60 C61 C62 N8 . 0.6(13)
C64 N9 C63 O9 . -0.3(4)
C65 N9 C63 O9 . -179.8(13)
