#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:08:40 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/90/7039062.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_7039062
loop_
_publ_author_name
'Li, Yu-Ling'
'Zhao, Dan'
'Zhao, Yue'
'Wang, Peng'
'Wang, Huai-Wei'
'Sun, Wei-Yin'
_publ_section_title
;
 Synthesis, structure, and magnetic and catalytic properties of metal
 frameworks with 2,2'-dinitro-4,4'-biphenyldicarboxylate and
 imidazole-containing tripodal ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8816
_journal_page_last               8823
_journal_paper_doi               10.1039/c6dt00568c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C57 H34 Mn3 N12 O26'
_chemical_formula_sum            'C57 H34 Mn3 N12 O26'
_chemical_formula_weight         1467.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-20 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2715(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8891(19)
_cell_length_b                   16.737(2)
_cell_length_c                   22.006(3)
_cell_measurement_reflns_used    7049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.56
_cell_volume                     5852.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32121
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.529
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.560
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         10293
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²+7.4662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7964
_reflns_number_total             10293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00568c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039062--7039065.cif.
;
_cod_original_cell_volume        5852.3(12)
_cod_database_code               7039062
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.854
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.30444(3) 0.29354(3) 0.33609(2) 0.02912(15) Uani 1 1 d . .
Mn2 Mn 0.38783(3) 0.59132(3) 0.21680(2) 0.02451(14) Uani 1 1 d . .
Mn3 Mn 0.47231(3) 0.42917(3) 0.32669(2) 0.02566(14) Uani 1 1 d . .
N1 N -0.1396(4) 0.3166(5) 0.3948(3) 0.1387(8) Uani 1 1 d . U
N2 N -0.0965(2) 0.2731(2) 0.59585(19) 0.0495(9) Uani 1 1 d . .
N3 N 0.2803(3) 0.4355(2) 0.00608(16) 0.0525(10) Uani 1 1 d . .
N4 N 0.0276(3) 0.4422(3) 0.05994(18) 0.0616(12) Uani 1 1 d . .
N5 N 0.8522(2) 0.5531(2) 0.34914(16) 0.0476(9) Uani 1 1 d . .
N6 N 0.9650(2) 0.4257(2) 0.21741(19) 0.0514(10) Uani 1 1 d . .
N7 N 0.39544(17) 0.61191(19) 0.11639(13) 0.0305(7) Uani 1 1 d . .
N8 N 0.36968(17) 0.64344(19) 0.02050(12) 0.0296(7) Uani 1 1 d . .
N9 N 0.42903(17) 0.63328(18) -0.27483(13) 0.0299(7) Uani 1 1 d . .
N10 N 0.34306(17) 0.66166(19) -0.19961(12) 0.0295(7) Uani 1 1 d . .
N11 N 0.0530(2) 0.8826(2) -0.03398(17) 0.0488(9) Uani 1 1 d . .
N12 N 0.13836(18) 0.78987(18) -0.06973(13) 0.0313(7) Uani 1 1 d . .
O1 O 0.23551(15) 0.34502(19) 0.41371(12) 0.0442(7) Uani 1 1 d . .
O2 O 0.16671(15) 0.32768(18) 0.32884(12) 0.0424(7) Uani 1 1 d . .
O3 O -0.36700(17) 0.51709(18) 0.63573(13) 0.0461(7) Uani 1 1 d . .
O4 O -0.34996(16) 0.40645(18) 0.68977(12) 0.0423(7) Uani 1 1 d D .
O5 O -0.1405(3) 0.2979(5) 0.3440(3) 0.158 Uani 1 1 d . U
O6 O -0.1982(3) 0.2974(4) 0.4193(2) 0.139 Uani 1 1 d . U
O7 O -0.0775(3) 0.2258(2) 0.55638(19) 0.0844(13) Uani 1 1 d . .
O8 O -0.0762(2) 0.2646(2) 0.64831(19) 0.0792(12) Uani 1 1 d . .
O9 O 0.41051(14) 0.46089(15) 0.21599(11) 0.0304(6) Uani 1 1 d . .
O10 O 0.36081(15) 0.36021(16) 0.26764(11) 0.0365(6) Uani 1 1 d . .
O11 O -0.13825(15) 0.28841(17) -0.09586(11) 0.0382(6) Uani 1 1 d . .
O12 O -0.05916(16) 0.18864(15) -0.12542(11) 0.0359(6) Uani 1 1 d . .
O13 O 0.3518(2) 0.4563(3) -0.00387(16) 0.0789(12) Uani 1 1 d . .
O14 O 0.2240(3) 0.4441(4) -0.03019(18) 0.122(2) Uani 1 1 d . .
O15 O 0.0854(3) 0.4857(2) 0.07510(18) 0.0819(12) Uani 1 1 d . .
O16 O -0.0451(3) 0.4532(3) 0.0739(2) 0.1077(18) Uani 1 1 d . .
O17 O 0.54338(14) 0.53365(15) 0.30619(11) 0.0314(6) Uani 1 1 d . .
O18 O 0.52672(14) 0.58820(17) 0.21458(12) 0.0393(7) Uani 1 1 d . .
O19 O 1.22530(15) 0.69041(16) 0.21260(12) 0.0366(6) Uani 1 1 d . .
O20 O 1.25078(14) 0.56153(16) 0.20443(13) 0.0394(6) Uani 1 1 d . .
O21 O 0.8197(2) 0.5771(3) 0.39581(15) 0.0845(13) Uani 1 1 d . .
O22 O 0.9218(2) 0.5253(3) 0.34854(17) 0.0878(14) Uani 1 1 d . .
O23 O 0.8922(2) 0.4105(2) 0.2213(3) 0.1097(19) Uani 1 1 d . .
O24 O 1.0161(2) 0.3737(2) 0.2089(3) 0.0962(16) Uani 1 1 d . .
O1W O 0.41688(18) 0.71740(17) 0.23709(14) 0.0515(8) Uani 1 1 d . .
H1WB H 0.3865 0.7464 0.2166 0.062 Uiso 1 1 d R U
H1WA H 0.4610 0.7356 0.2462 0.062 Uiso 1 1 d R U
O2W O 0.53454(17) 0.44636(17) 0.41929(12) 0.0430(7) Uani 1 1 d . .
H2WA H 0.5391 0.4943 0.4264 0.065 Uiso 1 1 d R U
H2WB H 0.5118 0.4274 0.4548 0.052 Uiso 1 1 d R U
C1 C 0.1675(2) 0.3418(2) 0.38486(17) 0.0320(8) Uani 1 1 d . .
C2 C 0.0867(2) 0.3525(2) 0.41839(17) 0.0326(8) Uani 1 1 d . .
C3 C 0.0104(2) 0.3346(3) 0.39113(17) 0.0423(10) Uani 1 1 d . .
H3 H 0.0082 0.3192 0.3505 0.051 Uiso 1 1 calc R U
C4 C -0.0626(2) 0.3399(3) 0.42516(18) 0.0443(10) Uani 1 1 d . .
C5 C -0.0628(2) 0.3644(3) 0.48510(18) 0.0381(9) Uani 1 1 d . .
C6 C 0.0147(3) 0.3826(3) 0.51078(19) 0.0495(11) Uani 1 1 d . .
H6 H 0.0172 0.3999 0.5509 0.059 Uiso 1 1 calc R U
C7 C 0.0879(2) 0.3758(3) 0.47838(19) 0.0464(11) Uani 1 1 d . .
H7 H 0.1390 0.3870 0.4972 0.056 Uiso 1 1 calc R U
C8 C -0.1392(2) 0.3776(3) 0.52321(17) 0.0383(9) Uani 1 1 d . .
C9 C -0.1950(3) 0.4382(3) 0.5080(2) 0.0534(12) Uani 1 1 d . .
H9 H -0.1897 0.4642 0.4708 0.064 Uiso 1 1 calc R U
C10 C -0.2584(3) 0.4604(3) 0.54753(19) 0.0485(11) Uani 1 1 d . .
H10 H -0.2960 0.5004 0.5362 0.058 Uiso 1 1 calc R U
C11 C -0.2665(2) 0.4240(2) 0.60343(16) 0.0325(8) Uani 1 1 d . .
C12 C -0.2125(2) 0.3623(2) 0.61891(16) 0.0330(8) Uani 1 1 d . .
H12 H -0.2178 0.3362 0.6560 0.040 Uiso 1 1 calc R U
C13 C -0.1508(2) 0.3402(2) 0.57867(17) 0.0341(9) Uani 1 1 d . .
C14 C -0.3331(2) 0.4513(2) 0.64717(16) 0.0300(8) Uani 1 1 d . .
C15 C 0.3599(2) 0.4036(2) 0.22085(15) 0.0244(7) Uani 1 1 d . .
C16 C 0.3009(2) 0.3855(2) 0.16997(15) 0.0269(8) Uani 1 1 d . .
C17 C 0.2317(2) 0.3371(2) 0.17831(16) 0.0343(9) Uani 1 1 d . .
H17 H 0.2221 0.3142 0.2162 0.041 Uiso 1 1 calc R U
C18 C 0.1764(2) 0.3223(3) 0.13111(17) 0.0392(9) Uani 1 1 d . .
H18 H 0.1301 0.2895 0.1377 0.047 Uiso 1 1 calc R U
C19 C 0.1884(2) 0.3552(2) 0.07405(16) 0.0338(8) Uani 1 1 d . .
C20 C 0.2603(2) 0.4015(2) 0.06576(16) 0.0335(8) Uani 1 1 d . .
C21 C 0.3159(2) 0.4171(2) 0.11257(16) 0.0292(8) Uani 1 1 d . .
H21 H 0.3632 0.4486 0.1058 0.035 Uiso 1 1 calc R U
C22 C 0.1245(2) 0.3354(2) 0.02581(16) 0.0356(9) Uani 1 1 d . .
C23 C 0.1385(2) 0.2710(3) -0.01132(19) 0.0470(11) Uani 1 1 d . .
H23 H 0.1902 0.2450 -0.0097 0.056 Uiso 1 1 calc R U
C24 C 0.0768(2) 0.2437(3) -0.05144(18) 0.0440(10) Uani 1 1 d . .
H24 H 0.0877 0.2003 -0.0765 0.053 Uiso 1 1 calc R U
C25 C -0.0009(2) 0.2812(2) -0.05401(15) 0.0293(8) Uani 1 1 d . .
C26 C -0.0158(2) 0.3460(2) -0.01658(17) 0.0360(9) Uani 1 1 d . .
H26 H -0.0677 0.3717 -0.0176 0.043 Uiso 1 1 calc R U
C27 C 0.0463(2) 0.3722(2) 0.02198(17) 0.0360(9) Uani 1 1 d . .
C28 C -0.0699(2) 0.2511(2) -0.09406(15) 0.0298(8) Uani 1 1 d . .
C29 C 0.5710(2) 0.5616(2) 0.25700(17) 0.0279(8) Uani 1 1 d . .
C30 C 0.6648(2) 0.5628(2) 0.24914(16) 0.0283(8) Uani 1 1 d . .
C31 C 0.7029(2) 0.5684(3) 0.19265(18) 0.0482(12) Uani 1 1 d . .
H31 H 0.6694 0.5730 0.1580 0.058 Uiso 1 1 calc R U
C32 C 0.7892(2) 0.5672(3) 0.18671(18) 0.0487(12) Uani 1 1 d . .
H32 H 0.8127 0.5706 0.1482 0.058 Uiso 1 1 calc R U
C33 C 0.8418(2) 0.5611(2) 0.23697(17) 0.0326(8) Uani 1 1 d . .
C34 C 0.8025(2) 0.5572(2) 0.29325(16) 0.0316(8) Uani 1 1 d . .
C35 C 0.7162(2) 0.5573(2) 0.29992(17) 0.0318(8) Uani 1 1 d . .
H35 H 0.6926 0.5536 0.3384 0.038 Uiso 1 1 calc R U
C36 C 0.9349(2) 0.5702(2) 0.22947(17) 0.0312(8) Uani 1 1 d . .
C37 C 0.9666(2) 0.6469(2) 0.23222(18) 0.0367(9) Uani 1 1 d . .
H37 H 0.9296 0.6894 0.2376 0.044 Uiso 1 1 calc R U
C38 C 1.0523(2) 0.6622(2) 0.22713(17) 0.0343(9) Uani 1 1 d . .
H38 H 1.0718 0.7145 0.2299 0.041 Uiso 1 1 calc R U
C39 C 1.1088(2) 0.6010(2) 0.21811(16) 0.0283(8) Uani 1 1 d . .
C40 C 1.0788(2) 0.5238(2) 0.21452(18) 0.0350(9) Uani 1 1 d . .
H40 H 1.1158 0.4817 0.2082 0.042 Uiso 1 1 calc R U
C41 C 0.9933(2) 0.5091(2) 0.22028(18) 0.0342(9) Uani 1 1 d . .
C42 C 1.2017(2) 0.6187(2) 0.21052(16) 0.0281(8) Uani 1 1 d . .
C43 C 0.2536(2) 0.7152(2) -0.02544(16) 0.0320(8) Uani 1 1 d . .
H43 H 0.2337 0.7275 0.0131 0.038 Uiso 1 1 calc R U
C44 C 0.3258(2) 0.6696(2) -0.03242(15) 0.0295(8) Uani 1 1 d . .
C45 C 0.3546(2) 0.6497(2) -0.08954(16) 0.0320(8) Uani 1 1 d . .
H45 H 0.4017 0.6172 -0.0941 0.038 Uiso 1 1 calc R U
C46 C 0.3124(2) 0.6791(2) -0.14003(15) 0.0294(8) Uani 1 1 d . .
C47 C 0.2411(2) 0.7254(2) -0.13421(16) 0.0323(8) Uani 1 1 d . .
H47 H 0.2134 0.7451 -0.1684 0.039 Uiso 1 1 calc R U
C48 C 0.2116(2) 0.7420(2) -0.07648(16) 0.0297(8) Uani 1 1 d . .
C49 C 0.3373(2) 0.6333(2) 0.07691(15) 0.0308(8) Uani 1 1 d . .
H49 H 0.2809 0.6405 0.0865 0.037 Uiso 1 1 calc R U
C50 C 0.4687(2) 0.6072(3) 0.08349(17) 0.0382(9) Uani 1 1 d . .
H50 H 0.5209 0.5931 0.0995 0.046 Uiso 1 1 calc R U
C51 C 0.4541(2) 0.6258(3) 0.02493(17) 0.0396(10) Uani 1 1 d . .
H51 H 0.4932 0.6266 -0.0064 0.048 Uiso 1 1 calc R U
C52 C 0.4225(2) 0.6441(2) -0.21602(16) 0.0312(8) Uani 1 1 d . .
H52 H 0.4673 0.6401 -0.1889 0.037 Uiso 1 1 calc R U
C53 C 0.3488(2) 0.6452(3) -0.29727(16) 0.0365(9) Uani 1 1 d . .
H53 H 0.3338 0.6414 -0.3381 0.044 Uiso 1 1 calc R U
C54 C 0.2957(2) 0.6627(3) -0.25252(16) 0.0389(10) Uani 1 1 d . .
H54 H 0.2385 0.6736 -0.2561 0.047 Uiso 1 1 calc R U
C55 C 0.0659(2) 0.7867(3) -0.10424(17) 0.0392(9) Uani 1 1 d . .
H55 H 0.0548 0.7524 -0.1365 0.047 Uiso 1 1 calc R U
C56 C 0.0150(3) 0.8429(3) -0.0820(2) 0.0479(11) Uani 1 1 d . .
H56 H -0.0387 0.8539 -0.0967 0.057 Uiso 1 1 calc R U
C57 C 0.1270(2) 0.8487(2) -0.02806(18) 0.0390(9) Uani 1 1 d . .
H57 H 0.1667 0.8632 0.0011 0.047 Uiso 1 1 calc R U
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
O10 Mn1 O19 99.75(11) . 2_645
O10 Mn1 O1 124.58(11) . .
O19 Mn1 O1 127.48(11) 2_645 .
O10 Mn1 O11 129.96(10) . 4_666
O19 Mn1 O11 85.78(10) 2_645 4_666
O1 Mn1 O11 85.57(10) . 4_666
O10 Mn1 O2 103.46(10) . .
O19 Mn1 O2 87.49(10) 2_645 .
O1 Mn1 O2 58.26(9) . .
O11 Mn1 O2 126.54(10) 4_666 .
O10 Mn1 O12 78.04(9) . 4_666
O19 Mn1 O12 119.89(9) 2_645 4_666
O1 Mn1 O12 97.59(9) . 4_666
O11 Mn1 O12 57.28(9) 4_666 4_666
O2 Mn1 O12 152.22(10) . 4_666
O10 Mn1 C28 104.35(10) . 4_666
O19 Mn1 C28 103.62(11) 2_645 4_666
O1 Mn1 C28 92.11(10) . 4_666
O11 Mn1 C28 28.48(10) 4_666 4_666
O2 Mn1 C28 147.69(10) . 4_666
O12 Mn1 C28 28.80(10) 4_666 4_666
O4 Mn2 O1W 81.30(12) 3_566 .
O4 Mn2 O18 107.84(10) 3_566 .
O1W Mn2 O18 79.56(11) . .
O4 Mn2 O9 94.08(10) 3_566 .
O1W Mn2 O9 155.75(10) . .
O18 Mn2 O9 79.26(10) . .
O4 Mn2 N7 163.60(11) 3_566 .
O1W Mn2 N7 92.31(12) . .
O18 Mn2 N7 85.60(10) . .
O9 Mn2 N7 97.72(10) . .
O4 Mn2 O20 81.03(10) 3_566 1_455
O1W Mn2 O20 115.99(11) . 1_455
O18 Mn2 O20 163.57(11) . 1_455
O9 Mn2 O20 86.44(9) . 1_455
N7 Mn2 O20 88.36(10) . 1_455
O3 Mn3 O17 99.08(11) 3_566 .
O3 Mn3 N9 170.97(12) 3_566 3_665
O17 Mn3 N9 84.31(10) . 3_665
O3 Mn3 O2W 86.34(11) 3_566 .
O17 Mn3 O2W 81.81(10) . .
N9 Mn3 O2W 102.47(10) 3_665 .
O3 Mn3 O12 90.66(10) 3_566 4_666
O17 Mn3 O12 156.95(9) . 4_666
N9 Mn3 O12 89.27(11) 3_665 4_666
O2W Mn3 O12 78.00(9) . 4_666
O3 Mn3 O10 80.50(11) 3_566 .
O17 Mn3 O10 130.52(9) . .
N9 Mn3 O10 90.92(10) 3_665 .
O2W Mn3 O10 146.50(9) . .
O12 Mn3 O10 71.54(9) 4_666 .
O6 N1 O5 112.1(6) . .
O6 N1 C4 123.8(6) . .
O5 N1 C4 121.8(5) . .
O8 N2 O7 122.8(4) . .
O8 N2 C13 119.5(4) . .
O7 N2 C13 117.6(4) . .
O14 N3 O13 122.8(4) . .
O14 N3 C20 118.4(4) . .
O13 N3 C20 118.8(3) . .
O16 N4 O15 124.0(4) . .
O16 N4 C27 117.5(4) . .
O15 N4 C27 118.5(4) . .
O22 N5 O21 122.1(4) . .
O22 N5 C34 120.3(4) . .
O21 N5 C34 117.6(3) . .
O23 N6 O24 120.9(4) . .
O23 N6 C41 119.9(4) . .
O24 N6 C41 119.2(3) . .
C49 N7 C50 105.2(3) . .
C49 N7 Mn2 130.7(2) . .
C50 N7 Mn2 124.0(2) . .
C49 N8 C51 106.4(3) . .
C49 N8 C44 126.9(3) . .
C51 N8 C44 126.7(3) . .
C52 N9 C53 104.8(3) . .
C52 N9 Mn3 129.5(2) . 3_665
C53 N9 Mn3 122.7(2) . 3_665
C52 N10 C54 106.5(3) . .
C52 N10 C46 127.9(3) . .
C54 N10 C46 125.6(3) . .
C57 N11 C56 104.8(3) . .
C57 N12 C55 106.6(3) . .
C57 N12 C48 126.2(3) . .
C55 N12 C48 127.1(3) . .
C1 O1 Mn1 91.2(2) . .
C1 O2 Mn1 88.5(2) . .
C14 O3 Mn3 130.5(2) . 3_566
C14 O4 Mn2 141.4(3) . 3_566
C15 O9 Mn2 130.4(2) . .
C15 O10 Mn1 153.8(2) . .
C15 O10 Mn3 99.5(2) . .
Mn1 O10 Mn3 100.34(9) . .
C28 O11 Mn1 93.8(2) . 4_565
C28 O12 Mn3 172.9(2) . 4_565
C28 O12 Mn1 88.0(2) . 4_565
Mn3 O12 Mn1 98.43(9) 4_565 4_565
C29 O17 Mn3 132.3(2) . .
C29 O18 Mn2 123.5(2) . .
C42 O19 Mn1 134.8(2) . 2_655
C42 O20 Mn2 115.1(2) . 1_655
O1 C1 O2 120.7(3) . .
O1 C1 C2 119.1(3) . .
O2 C1 C2 120.2(3) . .
C7 C2 C3 119.1(3) . .
C7 C2 C1 120.0(3) . .
C3 C2 C1 120.9(3) . .
C2 C3 C4 119.0(4) . .
C5 C4 C3 122.7(4) . .
C5 C4 N1 121.1(4) . .
C3 C4 N1 116.2(4) . .
C4 C5 C6 116.6(3) . .
C4 C5 C8 125.8(4) . .
C6 C5 C8 117.4(4) . .
C7 C6 C5 121.5(4) . .
C6 C7 C2 121.0(4) . .
C13 C8 C9 117.1(3) . .
C13 C8 C5 122.7(4) . .
C9 C8 C5 119.5(4) . .
C10 C9 C8 120.7(4) . .
C11 C10 C9 120.8(4) . .
C10 C11 C12 119.2(3) . .
C10 C11 C14 120.3(3) . .
C12 C11 C14 120.4(3) . .
C13 C12 C11 119.0(3) . .
C12 C13 C8 123.0(3) . .
C12 C13 N2 117.4(3) . .
C8 C13 N2 119.6(3) . .
O4 C14 O3 126.5(3) . .
O4 C14 C11 117.3(3) . .
O3 C14 C11 116.3(3) . .
O9 C15 O10 120.3(3) . .
O9 C15 C16 119.5(3) . .
O10 C15 C16 120.2(3) . .
C17 C16 C21 119.0(3) . .
C17 C16 C15 121.3(3) . .
C21 C16 C15 119.7(3) . .
C18 C17 C16 120.7(3) . .
C17 C18 C19 121.4(3) . .
C18 C19 C20 117.2(3) . .
C18 C19 C22 117.2(3) . .
C20 C19 C22 125.6(3) . .
C21 C20 C19 122.0(3) . .
C21 C20 N3 117.0(3) . .
C19 C20 N3 121.0(3) . .
C20 C21 C16 119.6(3) . .
C23 C22 C27 117.4(3) . .
C23 C22 C19 119.0(3) . .
C27 C22 C19 123.1(3) . .
C22 C23 C24 121.3(4) . .
C25 C24 C23 120.1(4) . .
C26 C25 C24 119.0(3) . .
C26 C25 C28 119.4(3) . .
C24 C25 C28 121.5(3) . .
C27 C26 C25 119.7(3) . .
C26 C27 C22 122.5(4) . .
C26 C27 N4 117.3(4) . .
C22 C27 N4 120.2(3) . .
O11 C28 O12 120.9(3) . .
O11 C28 C25 119.0(3) . .
O12 C28 C25 120.1(3) . .
O11 C28 Mn1 57.73(18) . 4_565
O12 C28 Mn1 63.19(18) . 4_565
C25 C28 Mn1 176.6(3) . 4_565
O18 C29 O17 125.3(3) . .
O18 C29 C30 117.7(3) . .
O17 C29 C30 117.0(3) . .
C35 C30 C31 118.0(3) . .
C35 C30 C29 119.2(3) . .
C31 C30 C29 122.8(3) . .
C32 C31 C30 121.5(4) . .
C31 C32 C33 121.4(4) . .
C32 C33 C34 116.3(3) . .
C32 C33 C36 119.8(3) . .
C34 C33 C36 123.4(3) . .
C35 C34 C33 123.0(3) . .
C35 C34 N5 116.4(3) . .
C33 C34 N5 120.6(3) . .
C34 C35 C30 119.8(3) . .
C37 C36 C41 116.5(3) . .
C37 C36 C33 116.7(3) . .
C41 C36 C33 126.8(3) . .
C36 C37 C38 121.6(3) . .
C39 C38 C37 121.0(4) . .
C40 C39 C38 118.6(3) . .
C40 C39 C42 120.9(3) . .
C38 C39 C42 120.4(3) . .
C39 C40 C41 120.1(3) . .
C40 C41 C36 122.3(3) . .
C40 C41 N6 117.7(3) . .
C36 C41 N6 120.0(3) . .
O20 C42 O19 123.5(3) . .
O20 C42 C39 118.3(3) . .
O19 C42 C39 118.2(3) . .
C48 C43 C44 119.0(3) . .
C45 C44 C43 120.8(3) . .
C45 C44 N8 120.5(3) . .
C43 C44 N8 118.7(3) . .
C44 C45 C46 118.9(3) . .
C47 C46 C45 121.4(3) . .
C47 C46 N10 118.9(3) . .
C45 C46 N10 119.7(3) . .
C46 C47 C48 118.6(3) . .
C43 C48 C47 121.3(3) . .
C43 C48 N12 119.4(3) . .
C47 C48 N12 119.3(3) . .
N7 C49 N8 111.8(3) . .
C51 C50 N7 110.4(3) . .
C50 C51 N8 106.3(3) . .
N9 C52 N10 111.9(3) . .
C54 C53 N9 110.8(3) . .
C53 C54 N10 106.0(3) . .
C56 C55 N12 106.1(4) . .
C55 C56 N11 110.8(3) . .
N11 C57 N12 111.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O10 2.081(3) .
Mn1 O19 2.085(3) 2_645
Mn1 O1 2.208(3) .
Mn1 O11 2.223(3) 4_666
Mn1 O2 2.267(3) .
Mn1 O12 2.342(3) 4_666
Mn1 C28 2.623(3) 4_666
Mn2 O4 2.145(3) 3_566
Mn2 O1W 2.205(3) .
Mn2 O18 2.208(2) .
Mn2 O9 2.213(3) .
Mn2 N7 2.240(3) .
Mn2 O20 2.249(2) 1_455
Mn3 O3 2.075(3) 3_566
Mn3 O17 2.131(2) .
Mn3 N9 2.207(3) 3_665
Mn3 O2W 2.279(3) .
Mn3 O12 2.292(3) 4_666
Mn3 O10 2.477(3) .
N1 O6 1.126(6) .
N1 O5 1.161(7) .
N1 C4 1.445(6) .
N2 O8 1.206(5) .
N2 O7 1.214(5) .
N2 C13 1.466(5) .
N3 O14 1.205(5) .
N3 O13 1.208(5) .
N3 C20 1.468(5) .
N4 O16 1.210(6) .
N4 O15 1.217(5) .
N4 C27 1.471(5) .
N5 O22 1.199(5) .
N5 O21 1.221(5) .
N5 C34 1.460(5) .
N6 O23 1.189(4) .
N6 O24 1.205(5) .
N6 C41 1.468(5) .
N7 C49 1.315(4) .
N7 C50 1.376(5) .
N8 C49 1.357(4) .
N8 C51 1.376(4) .
N8 C44 1.424(4) .
N9 C52 1.311(4) .
N9 C53 1.379(4) .
N9 Mn3 2.207(3) 3_665
N10 C52 1.347(4) .
N10 C54 1.383(4) .
N10 C46 1.431(4) .
N11 C57 1.311(5) .
N11 C56 1.384(6) .
N12 C57 1.359(5) .
N12 C55 1.377(5) .
N12 C48 1.422(4) .
O1 C1 1.253(4) .
O2 C1 1.255(4) .
O3 C14 1.251(5) .
O3 Mn3 2.075(3) 3_566
O4 C14 1.232(4) .
O4 Mn2 2.145(3) 3_566
O9 C15 1.256(4) .
O10 C15 1.260(4) .
O11 C28 1.254(4) .
O11 Mn1 2.223(3) 4_565
O12 C28 1.264(4) .
O12 Mn3 2.292(3) 4_565
O12 Mn1 2.342(3) 4_565
O17 C29 1.260(4) .
O18 C29 1.248(4) .
O19 C42 1.259(4) .
O19 Mn1 2.085(3) 2_655
O20 C42 1.241(4) .
O20 Mn2 2.249(2) 1_655
C1 C2 1.494(5) .
C2 C7 1.377(5) .
C2 C3 1.382(5) .
C3 C4 1.387(5) .
C4 C5 1.381(5) .
C5 C6 1.387(6) .
C5 C8 1.495(5) .
C6 C7 1.371(5) .
C8 C13 1.384(5) .
C8 C9 1.387(6) .
C9 C10 1.386(5) .
C10 C11 1.380(5) .
C11 C12 1.384(5) .
C11 C14 1.504(5) .
C12 C13 1.375(5) .
C15 C16 1.488(5) .
C16 C17 1.380(5) .
C16 C21 1.391(5) .
C17 C18 1.379(5) .
C18 C19 1.385(5) .
C19 C20 1.393(5) .
C19 C22 1.502(5) .
C20 C21 1.379(5) .
C22 C23 1.371(6) .
C22 C27 1.389(5) .
C23 C24 1.394(5) .
C24 C25 1.386(5) .
C25 C26 1.383(5) .
C25 C28 1.491(5) .
C26 C27 1.370(5) .
C28 Mn1 2.623(3) 4_565
C29 C30 1.502(4) .
C30 C35 1.384(5) .
C30 C31 1.388(5) .
C31 C32 1.379(5) .
C32 C33 1.386(5) .
C33 C34 1.391(5) .
C33 C36 1.498(5) .
C34 C35 1.380(5) .
C36 C37 1.380(5) .
C36 C41 1.396(5) .
C37 C38 1.392(5) .
C38 C39 1.377(5) .
C39 C40 1.379(5) .
C39 C42 1.515(4) .
C40 C41 1.387(5) .
C43 C48 1.378(5) .
C43 C44 1.387(5) .
C44 C45 1.381(5) .
C45 C46 1.386(5) .
C46 C47 1.379(5) .
C47 C48 1.384(5) .
C50 C51 1.345(5) .
C53 C54 1.333(5) .
C55 C56 1.335(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C57 H57 O1 0.93 2.45 3.325(5) 157.2 2
C54 H54 O23 0.93 2.63 3.303(5) 130.2 3_665
C54 H54 O5 0.93 2.52 3.243(7) 134.6 3_565
C52 H52 O9 0.93 2.64 3.183(4) 117.5 3_665
C51 H51 O7 0.93 2.40 3.143(5) 136.4 2
C50 H50 O18 0.93 2.54 3.041(5) 114.5 .
C49 H49 O11 0.93 2.57 3.451(4) 158.5 3_565
C43 H43 O11 0.93 2.39 3.245(4) 152.8 3_565
C43 H43 O1 0.93 2.59 3.285(5) 132.3 2
O2W H2WB N11 0.92 2.16 3.078(4) 174.6 2_545
O2W H2WA N11 0.82 2.25 3.055(5) 168.2 4_676
O1W H1WA O24 0.79 2.54 3.062(5) 125.1 2_655
O1W H1WB O2 0.82 1.89 2.694(4) 169.0 2
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
Mn1 O1 C1 O2 -11.9(4) .
Mn1 O1 C1 C2 166.2(3) .
Mn1 O2 C1 O1 11.6(4) .
Mn1 O2 C1 C2 -166.5(3) .
O1 C1 C2 C7 8.4(6) .
O2 C1 C2 C7 -173.5(4) .
O1 C1 C2 C3 -167.7(4) .
O2 C1 C2 C3 10.4(6) .
C7 C2 C3 C4 -0.6(7) .
C1 C2 C3 C4 175.5(4) .
C2 C3 C4 C5 1.7(7) .
C2 C3 C4 N1 -177.0(5) .
O6 N1 C4 C5 -20.7(12) .
O5 N1 C4 C5 178.0(8) .
O6 N1 C4 C3 158.0(8) .
O5 N1 C4 C3 -3.3(12) .
C3 C4 C5 C6 -1.0(7) .
N1 C4 C5 C6 177.6(6) .
C3 C4 C5 C8 175.1(4) .
N1 C4 C5 C8 -6.3(8) .
C4 C5 C6 C7 -0.8(7) .
C8 C5 C6 C7 -177.1(4) .
C5 C6 C7 C2 1.8(8) .
C3 C2 C7 C6 -1.1(7) .
C1 C2 C7 C6 -177.2(4) .
C4 C5 C8 C13 125.2(5) .
C6 C5 C8 C13 -58.8(6) .
C4 C5 C8 C9 -65.1(6) .
C6 C5 C8 C9 110.9(5) .
C13 C8 C9 C10 0.9(7) .
C5 C8 C9 C10 -169.4(4) .
C8 C9 C10 C11 1.4(8) .
C9 C10 C11 C12 -2.6(7) .
C9 C10 C11 C14 177.1(4) .
C10 C11 C12 C13 1.5(6) .
C14 C11 C12 C13 -178.2(3) .
C11 C12 C13 C8 0.8(6) .
C11 C12 C13 N2 -178.1(4) .
C9 C8 C13 C12 -2.1(6) .
C5 C8 C13 C12 167.9(4) .
C9 C8 C13 N2 176.9(4) .
C5 C8 C13 N2 -13.1(6) .
O8 N2 C13 C12 -36.3(6) .
O7 N2 C13 C12 140.1(4) .
O8 N2 C13 C8 144.7(4) .
O7 N2 C13 C8 -39.0(6) .
Mn2 O4 C14 O3 -35.1(6) 3_566
Mn2 O4 C14 C11 146.4(3) 3_566
Mn3 O3 C14 O4 -9.3(6) 3_566
Mn3 O3 C14 C11 169.2(3) 3_566
C10 C11 C14 O4 164.3(4) .
C12 C11 C14 O4 -16.1(5) .
C10 C11 C14 O3 -14.4(6) .
C12 C11 C14 O3 165.3(4) .
Mn2 O9 C15 O10 -111.1(3) .
Mn2 O9 C15 C16 71.1(4) .
Mn1 O10 C15 O9 141.0(4) .
Mn3 O10 C15 O9 2.1(3) .
Mn1 O10 C15 C16 -41.2(7) .
Mn3 O10 C15 C16 179.9(3) .
O9 C15 C16 C17 -164.1(3) .
O10 C15 C16 C17 18.1(5) .
O9 C15 C16 C21 16.6(5) .
O10 C15 C16 C21 -161.2(3) .
C21 C16 C17 C18 -2.2(6) .
C15 C16 C17 C18 178.5(4) .
C16 C17 C18 C19 0.0(6) .
C17 C18 C19 C20 2.3(6) .
C17 C18 C19 C22 -180.0(4) .
C18 C19 C20 C21 -2.6(6) .
C22 C19 C20 C21 179.9(4) .
C18 C19 C20 N3 177.0(4) .
C22 C19 C20 N3 -0.5(6) .
O14 N3 C20 C21 -158.2(5) .
O13 N3 C20 C21 19.3(6) .
O14 N3 C20 C19 22.2(7) .
O13 N3 C20 C19 -160.3(4) .
C19 C20 C21 C16 0.5(6) .
N3 C20 C21 C16 -179.1(4) .
C17 C16 C21 C20 1.9(5) .
C15 C16 C21 C20 -178.8(3) .
C18 C19 C22 C23 -92.2(5) .
C20 C19 C22 C23 85.3(5) .
C18 C19 C22 C27 78.8(5) .
C20 C19 C22 C27 -103.7(5) .
C27 C22 C23 C24 0.1(7) .
C19 C22 C23 C24 171.6(4) .
C22 C23 C24 C25 -0.6(7) .
C23 C24 C25 C26 0.4(6) .
C23 C24 C25 C28 -176.8(4) .
C24 C25 C26 C27 0.3(6) .
C28 C25 C26 C27 177.6(4) .
C25 C26 C27 C22 -0.8(6) .
C25 C26 C27 N4 178.9(4) .
C23 C22 C27 C26 0.6(6) .
C19 C22 C27 C26 -170.5(4) .
C23 C22 C27 N4 -179.2(4) .
C19 C22 C27 N4 9.7(6) .
O16 N4 C27 C26 28.7(6) .
O15 N4 C27 C26 -150.9(4) .
O16 N4 C27 C22 -151.6(5) .
O15 N4 C27 C22 28.9(6) .
Mn1 O11 C28 O12 -1.4(4) 4_565
Mn1 O11 C28 C25 178.9(3) 4_565
Mn1 O12 C28 O11 1.3(3) 4_565
Mn1 O12 C28 C25 -178.9(3) 4_565
C26 C25 C28 O11 4.6(5) .
C24 C25 C28 O11 -178.2(4) .
C26 C25 C28 O12 -175.2(3) .
C24 C25 C28 O12 2.1(6) .
Mn2 O18 C29 O17 -0.4(5) .
Mn2 O18 C29 C30 179.7(2) .
Mn3 O17 C29 O18 67.1(5) .
Mn3 O17 C29 C30 -113.0(3) .
O18 C29 C30 C35 160.6(4) .
O17 C29 C30 C35 -19.3(5) .
O18 C29 C30 C31 -20.2(6) .
O17 C29 C30 C31 159.9(4) .
C35 C30 C31 C32 1.0(7) .
C29 C30 C31 C32 -178.2(4) .
C30 C31 C32 C33 -0.6(8) .
C31 C32 C33 C34 -0.7(7) .
C31 C32 C33 C36 -172.5(4) .
C32 C33 C34 C35 1.5(6) .
C36 C33 C34 C35 173.0(4) .
C32 C33 C34 N5 -178.2(4) .
C36 C33 C34 N5 -6.7(6) .
O22 N5 C34 C35 153.7(4) .
O21 N5 C34 C35 -24.7(6) .
O22 N5 C34 C33 -26.5(6) .
O21 N5 C34 C33 155.0(4) .
C33 C34 C35 C30 -1.1(6) .
N5 C34 C35 C30 178.6(4) .
C31 C30 C35 C34 -0.2(6) .
C29 C30 C35 C34 179.1(3) .
C32 C33 C36 C37 87.1(5) .
C34 C33 C36 C37 -84.0(5) .
C32 C33 C36 C41 -93.2(5) .
C34 C33 C36 C41 95.6(5) .
C41 C36 C37 C38 -1.1(6) .
C33 C36 C37 C38 178.6(4) .
C36 C37 C38 C39 1.1(6) .
C37 C38 C39 C40 -0.4(6) .
C37 C38 C39 C42 177.9(3) .
C38 C39 C40 C41 -0.3(6) .
C42 C39 C40 C41 -178.6(3) .
C39 C40 C41 C36 0.3(6) .
C39 C40 C41 N6 -178.7(4) .
C37 C36 C41 C40 0.4(6) .
C33 C36 C41 C40 -179.3(4) .
C37 C36 C41 N6 179.4(4) .
C33 C36 C41 N6 -0.3(6) .
O23 N6 C41 C40 -178.9(5) .
O24 N6 C41 C40 -1.7(7) .
O23 N6 C41 C36 2.1(7) .
O24 N6 C41 C36 179.3(5) .
Mn2 O20 C42 O19 12.3(5) 1_655
Mn2 O20 C42 C39 -165.4(2) 1_655
Mn1 O19 C42 O20 124.4(3) 2_655
Mn1 O19 C42 C39 -57.9(5) 2_655
C40 C39 C42 O20 -4.0(5) .
C38 C39 C42 O20 177.7(3) .
C40 C39 C42 O19 178.1(3) .
C38 C39 C42 O19 -0.1(5) .
C48 C43 C44 C45 -1.3(6) .
C48 C43 C44 N8 178.7(3) .
C49 N8 C44 C45 -155.6(4) .
C51 N8 C44 C45 26.5(6) .
C49 N8 C44 C43 24.4(6) .
C51 N8 C44 C43 -153.5(4) .
C43 C44 C45 C46 2.8(6) .
N8 C44 C45 C46 -177.2(3) .
C44 C45 C46 C47 -1.9(6) .
C44 C45 C46 N10 177.7(3) .
C52 N10 C46 C47 154.2(4) .
C54 N10 C46 C47 -23.2(6) .
C52 N10 C46 C45 -25.5(6) .
C54 N10 C46 C45 157.1(4) .
C45 C46 C47 C48 -0.4(6) .
N10 C46 C47 C48 179.9(3) .
C44 C43 C48 C47 -1.2(6) .
C44 C43 C48 N12 -179.0(3) .
C46 C47 C48 C43 2.0(6) .
C46 C47 C48 N12 179.8(3) .
C57 N12 C48 C43 39.9(6) .
C55 N12 C48 C43 -141.0(4) .
C57 N12 C48 C47 -137.9(4) .
C55 N12 C48 C47 41.1(6) .
C50 N7 C49 N8 -0.8(4) .
Mn2 N7 C49 N8 176.6(2) .
C51 N8 C49 N7 1.1(4) .
C44 N8 C49 N7 -177.2(3) .
C49 N7 C50 C51 0.2(5) .
Mn2 N7 C50 C51 -177.4(3) .
N7 C50 C51 N8 0.5(5) .
C49 N8 C51 C50 -0.9(5) .
C44 N8 C51 C50 177.3(4) .
C53 N9 C52 N10 0.3(4) .
Mn3 N9 C52 N10 -160.1(3) 3_665
C54 N10 C52 N9 -0.6(5) .
C46 N10 C52 N9 -178.4(3) .
C52 N9 C53 C54 0.1(5) .
Mn3 N9 C53 C54 162.2(3) 3_665
N9 C53 C54 N10 -0.4(5) .
C52 N10 C54 C53 0.6(5) .
C46 N10 C54 C53 178.4(4) .
C57 N12 C55 C56 -0.1(4) .
C48 N12 C55 C56 -179.3(4) .
N12 C55 C56 N11 0.3(5) .
C57 N11 C56 C55 -0.3(5) .
C56 N11 C57 N12 0.3(5) .
C55 N12 C57 N11 -0.1(5) .
C48 N12 C57 N11 179.1(4) .
