#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:53:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180018 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031210.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_7031210
loop_
_publ_author_name
'Yuan, Guozan'
'Shan, Weilong'
'Liu, Bin'
'Rong, Lulu'
'Zhang, Liyan'
'Zhang, Hui'
'Wei, Xianwen'
_publ_section_title
;
 Three Mn(ii) coordination polymers with a bispyridyl-based quinolinate
 ligand: the anion-controlled tunable structural and magnetic properties.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9777
_journal_page_last               9785
_journal_paper_doi               10.1039/c4dt00877d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C120 H88 Mn3 N18 O8'
_chemical_formula_weight         2074.90
_chemical_name_systematic
;
 ?
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 108.950(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.623(11)
_cell_length_b                   23.721(16)
_cell_length_c                   15.965(11)
_cell_measurement_reflns_used    11394
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.473
_cell_measurement_theta_min      1.717
_cell_volume                     5238(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_av_unetI/netI     0.2119
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22778
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       Block
_exptl_crystal_F_000             2146
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.2600
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1545P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.3213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3673
_reflns_number_total             11394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00877d2.cif
_cod_data_source_block           sad
_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/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7031210
#BEGIN Tags that were not found in dictionaries:
_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   0.909
_shelx_estimated_absorpt_t_max   0.951
#END Tags that were not found in dictionaries
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.0000 0.5000 0.0436(4) Uani 1 2 d S . P . .
O1 O 0.6411(5) -0.0563(2) 0.1196(4) 0.0864(18) Uani 1 1 d . . . . .
N1 N 0.3422(5) 0.0171(3) 0.4375(4) 0.0691(18) Uani 1 1 d . . . . .
C1 C 0.3374(7) 0.1153(3) 0.4815(6) 0.094(3) Uani 1 1 d . . . . .
H1A H 0.4040 0.1056 0.5165 0.141 Uiso 1 1 calc R U . . .
H1B H 0.3021 0.1271 0.5212 0.141 Uiso 1 1 calc R U . . .
H1C H 0.3379 0.1462 0.4408 0.141 Uiso 1 1 calc R U . . .
Mn2 Mn 0.70612(8) -0.10959(4) 0.06219(6) 0.0548(4) Uani 1 1 d . . . . .
O2 O 0.6668(5) -0.1665(2) -0.0294(3) 0.0841(17) Uani 1 1 d . . . . .
N2 N -0.1452(6) -0.0993(3) 0.1229(5) 0.091(2) Uani 1 1 d . . . . .
C2 C 0.2893(8) 0.0653(4) 0.4299(6) 0.084(3) Uani 1 1 d . . . . .
O3 O 0.4464(4) -0.0782(2) 0.4581(4) 0.0722(14) Uani 1 1 d . . . . .
N3 N 0.4662(10) -0.2841(4) 0.3669(8) 0.156(4) Uani 1 1 d . U . . .
C3 C 0.1926(8) 0.0676(4) 0.3724(6) 0.089(3) Uani 1 1 d . . . . .
H3B H 0.1575 0.1018 0.3681 0.107 Uiso 1 1 calc R U . . .
O1W O 0.9526(4) 0.09048(15) 0.10331(18) 0.395(11) Uiso 1 1 d D U . . .
N4 N 0.6925(5) -0.0368(3) -0.0244(4) 0.082(2) Uani 1 1 d . . . . .
C4 C 0.1481(7) 0.0226(4) 0.3232(6) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.0838 0.0259 0.2836 0.100 Uiso 1 1 calc R U . . .
N5 N 0.5123(5) 0.0154(3) 0.3643(4) 0.0706(18) Uani 1 1 d . . . . .
C5 C 0.1980(7) -0.0291(3) 0.3312(5) 0.072(2) Uani 1 1 d . . . . .
N6 N 0.6590(10) 0.2795(5) -0.0398(8) 0.144(4) Uani 1 1 d . U . . .
C6 C 0.2961(7) -0.0300(3) 0.3883(5) 0.066(2) Uani 1 1 d . . . . .
N7 N 0.7036(6) -0.1871(4) 0.1449(5) 0.098(2) Uani 1 1 d . . . . .
C7 C 0.3563(7) -0.0790(3) 0.4005(5) 0.067(2) Uani 1 1 d . . . . .
C8 C 0.3182(7) -0.1265(3) 0.3483(5) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.2208(7) -0.1244(3) 0.2900(6) 0.077(2) Uani 1 1 d . . . . .
H9A H 0.1961 -0.1564 0.2540 0.092 Uiso 1 1 calc R U . . .
C10 C 0.1596(7) -0.0785(4) 0.2824(5) 0.073(2) Uani 1 1 d . . . . .
C11 C 0.0528(7) -0.0836(4) 0.2249(6) 0.081(2) Uani 1 1 d . . . . .
C12 C -0.0198(9) -0.0663(4) 0.2553(6) 0.102(3) Uani 1 1 d . . . . .
H12A H -0.0043 -0.0488 0.3117 0.123 Uiso 1 1 calc R U . . .
C13 C -0.1165(8) -0.0740(5) 0.2045(7) 0.106(3) Uani 1 1 d . . . . .
H13A H -0.1649 -0.0611 0.2277 0.127 Uiso 1 1 calc R U . . .
C14 C -0.0725(8) -0.1165(4) 0.0956(6) 0.098(3) Uani 1 1 d . . . . .
H14A H -0.0889 -0.1348 0.0398 0.117 Uiso 1 1 calc R U . . .
C15 C 0.0260(8) -0.1096(4) 0.1427(6) 0.088(3) Uani 1 1 d . . . . .
H15A H 0.0737 -0.1225 0.1187 0.106 Uiso 1 1 calc R U . . .
C16 C 0.3733(7) -0.1793(3) 0.3556(5) 0.078(2) Uani 1 1 d . . . . .
C17 C 0.3671(11) -0.2114(4) 0.2771(8) 0.146(5) Uani 1 1 d . U . . .
H17A H 0.3321 -0.1975 0.2198 0.176 Uiso 1 1 calc R U . . .
C18 C 0.4140(13) -0.2634(5) 0.2879(10) 0.174(6) Uani 1 1 d . U . . .
H18A H 0.4086 -0.2851 0.2366 0.209 Uiso 1 1 calc R U . . .
C19 C 0.4739(9) -0.2545(4) 0.4386(7) 0.109(4) Uani 1 1 d . . . . .
H19A H 0.5113 -0.2688 0.4949 0.131 Uiso 1 1 calc R U . . .
C20 C 0.4273(7) -0.2018(4) 0.4333(6) 0.089(3) Uani 1 1 d . . . . .
H20A H 0.4343 -0.1816 0.4864 0.107 Uiso 1 1 calc R U . . .
C21 C 0.7515(8) -0.0780(4) -0.1383(6) 0.108(3) Uani 1 1 d . . . . .
H21A H 0.7495 -0.1123 -0.1048 0.162 Uiso 1 1 calc R U . . .
H21B H 0.8180 -0.0712 -0.1373 0.162 Uiso 1 1 calc R U . . .
H21C H 0.7093 -0.0826 -0.1997 0.162 Uiso 1 1 calc R U . . .
C22 C 0.7175(8) -0.0290(4) -0.0973(6) 0.097(3) Uani 1 1 d . . . . .
C23 C 0.7130(8) 0.0249(4) -0.1350(6) 0.102(3) Uani 1 1 d . . . . .
H23A H 0.7285 0.0295 -0.1880 0.123 Uiso 1 1 calc R U . . .
C24 C 0.6871(8) 0.0698(4) -0.0970(6) 0.099(3) Uani 1 1 d . . . . .
H24A H 0.6879 0.1063 -0.1211 0.119 Uiso 1 1 calc R U . . .
C25 C 0.6585(8) 0.0629(4) -0.0212(6) 0.095(3) Uani 1 1 d . . . . .
C26 C 0.6610(7) 0.0087(3) 0.0132(5) 0.078(3) Uani 1 1 d . . . . .
C27 C 0.6312(7) -0.0041(4) 0.0890(5) 0.081(3) Uani 1 1 d . . . . .
C28 C 0.5952(7) 0.0396(3) 0.1279(5) 0.084(3) Uani 1 1 d . . . . .
C29 C 0.5953(9) 0.0938(4) 0.0932(6) 0.103(4) Uani 1 1 d . . . . .
H29A H 0.5711 0.1236 0.1198 0.123 Uiso 1 1 calc R U . . .
C30 C 0.6276(10) 0.1075(4) 0.0239(7) 0.111(4) Uani 1 1 d . . . . .
C31 C 0.6385(12) 0.1664(4) -0.0005(8) 0.123(4) Uani 1 1 d . U . . .
C32 C 0.7316(10) 0.1875(5) -0.0057(8) 0.126(4) Uani 1 1 d . . . . .
H32 H 0.7856 0.1630 0.0049 0.152 Uiso 1 1 calc R U . . .
C33 C 0.7383(12) 0.2430(5) -0.0261(8) 0.131(4) Uani 1 1 d . . . . .
H33A H 0.7972 0.2570 -0.0310 0.158 Uiso 1 1 calc R U . . .
C34 C 0.5785(10) 0.2617(5) -0.0297(10) 0.141(5) Uani 1 1 d . U . . .
H34A H 0.5265 0.2870 -0.0352 0.170 Uiso 1 1 calc R U . . .
C35 C 0.5706(9) 0.2038(6) -0.0105(10) 0.147(5) Uani 1 1 d . U . . .
H35A H 0.5113 0.1914 -0.0043 0.176 Uiso 1 1 calc R U . . .
C36 C 0.5618(7) 0.0312(3) 0.2067(5) 0.077(2) Uani 1 1 d . . . . .
C37 C 0.5429(7) -0.0221(3) 0.2348(6) 0.086(3) Uani 1 1 d . . . . .
H37A H 0.5472 -0.0547 0.2016 0.103 Uiso 1 1 calc R U . . .
C38 C 0.5178(7) -0.0274(3) 0.3108(5) 0.080(3) Uani 1 1 d . . . . .
H38A H 0.5034 -0.0642 0.3265 0.096 Uiso 1 1 calc R U . . .
C39 C 0.5267(7) 0.0653(3) 0.3339(6) 0.087(3) Uani 1 1 d . . . . .
H39A H 0.5223 0.0970 0.3687 0.104 Uiso 1 1 calc R U . . .
C40 C 0.5473(8) 0.0761(3) 0.2577(5) 0.087(3) Uani 1 1 d . . . . .
H40A H 0.5516 0.1139 0.2396 0.105 Uiso 1 1 calc R U . . .
C41 C 0.7339(14) -0.1481(6) 0.2947(8) 0.192(8) Uani 1 1 d . . . . .
H41A H 0.7273 -0.1125 0.2622 0.288 Uiso 1 1 calc R U . . .
H41B H 0.7983 -0.1502 0.3392 0.288 Uiso 1 1 calc R U . . .
H41C H 0.6847 -0.1500 0.3242 0.288 Uiso 1 1 calc R U . . .
C42 C 0.7204(10) -0.1968(6) 0.2310(7) 0.126(4) Uani 1 1 d . . . . .
C43 C 0.7284(13) -0.2503(7) 0.2655(9) 0.179(7) Uani 1 1 d . U . . .
H43A H 0.7460 -0.2556 0.3277 0.215 Uiso 1 1 calc R U . . .
C44 C 0.7099(14) -0.2986(6) 0.2070(10) 0.176(6) Uani 1 1 d . U . . .
H44A H 0.7141 -0.3358 0.2300 0.211 Uiso 1 1 calc R U . . .
C45 C 0.6862(10) -0.2893(5) 0.1172(8) 0.121(4) Uani 1 1 d . U . . .
C46 C 0.6852(8) -0.2324(4) 0.0880(6) 0.091(3) Uani 1 1 d . . . . .
C47 C 0.6643(7) -0.2202(4) -0.0060(6) 0.076(2) Uani 1 1 d . . . . .
C48 C 0.6345(7) -0.2632(3) -0.0667(5) 0.078(2) Uani 1 1 d . . . . .
C49 C 0.6291(9) -0.3180(4) -0.0384(7) 0.111(4) Uani 1 1 d . . . . .
H49A H 0.6059 -0.3468 -0.0814 0.134 Uiso 1 1 calc R U . . .
C50 C 0.6568(9) -0.3322(4) 0.0513(8) 0.106(4) Uani 1 1 d . . . . .
C51A C 0.6717(10) -0.3892(4) 0.0977(8) 0.111(6) Uani 0.670(11) 1 d G U P A 1
C52A C 0.6271(10) -0.4019(4) 0.1602(9) 0.129(6) Uani 0.670(11) 1 d G U P A 1
H52A H 0.5986 -0.3727 0.1841 0.154 Uiso 0.670(11) 1 calc R U P A 1
C53A C 0.6243(10) -0.4573(5) 0.1877(8) 0.140(7) Uani 0.670(11) 1 d G U P A 1
H53A H 0.5939 -0.4659 0.2304 0.168 Uiso 0.670(11) 1 calc R U P A 1
N9A N 0.6661(11) -0.5000(4) 0.1527(9) 0.139(6) Uani 0.670(11) 1 d G U P A 1
C54A C 0.7106(10) -0.4873(5) 0.0902(9) 0.116(7) Uani 0.670(11) 1 d G U P A 1
H54A H 0.7391 -0.5165 0.0663 0.139 Uiso 0.670(11) 1 calc R U P A 1
C55A C 0.7134(9) -0.4319(5) 0.0627(8) 0.099(5) Uani 0.670(11) 1 d G U P A 1
H55A H 0.7439 -0.4232 0.0200 0.119 Uiso 0.670(11) 1 calc R U P A 1
C51B C 0.6332(14) -0.3983(5) 0.0590(13) 0.078(8) Uiso 0.330(11) 1 d G U P A 2
C52B C 0.5485(12) -0.4283(7) 0.0191(11) 0.077(7) Uani 0.330(11) 1 d G U P A 2
H52B H 0.4926 -0.4093 -0.0175 0.093 Uiso 0.330(11) 1 calc R U P A 2
C53B C 0.5457(12) -0.4860(7) 0.0328(11) 0.089(9) Uani 0.330(11) 1 d G U P A 2
H53B H 0.4878 -0.5065 0.0055 0.107 Uiso 0.330(11) 1 calc R U P A 2
N9B N 0.6275(14) -0.5138(5) 0.0864(13) 0.089(7) Uani 0.330(11) 1 d G U P A 2
C54B C 0.7122(12) -0.4838(8) 0.1262(14) 0.099(11) Uani 0.330(11) 1 d G U P A 2
H54B H 0.7681 -0.5028 0.1628 0.119 Uiso 0.330(11) 1 calc R U P A 2
C55B C 0.7150(12) -0.4261(8) 0.1125(15) 0.115(11) Uani 0.330(11) 1 d G U P A 2
H55B H 0.7729 -0.4056 0.1398 0.138 Uiso 0.330(11) 1 calc R U P A 2
C56 C 0.6000(10) -0.2494(4) -0.1637(7) 0.097(3) Uani 1 1 d . . . . .
C57 C 0.6576(12) -0.2199(4) -0.2006(6) 0.133(5) Uani 1 1 d . . . . .
H57A H 0.7202 -0.2079 -0.1653 0.159 Uiso 1 1 calc R U . . .
C58 C 0.6220(16) -0.2075(5) -0.2930(9) 0.174(7) Uani 1 1 d . U . . .
H58A H 0.6637 -0.1879 -0.3179 0.209 Uiso 1 1 calc R U . . .
N8 N 0.5332(19) -0.2216(7) -0.3476(10) 0.216(8) Uani 1 1 d . U . . .
C59 C 0.4823(17) -0.2496(8) -0.3063(13) 0.201(8) Uani 1 1 d . U . . .
H59A H 0.4198 -0.2619 -0.3417 0.241 Uiso 1 1 calc R U . . .
C60 C 0.5097(12) -0.2628(5) -0.2190(10) 0.143(5) Uani 1 1 d . U . . .
H60A H 0.4656 -0.2817 -0.1960 0.171 Uiso 1 1 calc R U . . .
H1W H 0.9163(3) 0.05693(13) 0.1040(4) 0.474(14) Uiso 1 1 d D U . . .
H2W H 0.9752(6) 0.10266(18) 0.16382(19) 0.474(14) Uiso 1 1 d D 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
O3 Mn1 O3 180.0 . 3_656
O3 Mn1 N1 102.3(2) . 3_656
O3 Mn1 N1 77.7(2) 3_656 3_656
O3 Mn1 N1 77.7(2) . .
O3 Mn1 N1 102.3(2) 3_656 .
N1 Mn1 N1 180.0 3_656 .
O3 Mn1 N5 91.5(2) . 3_656
O3 Mn1 N5 88.5(2) 3_656 3_656
N1 Mn1 N5 86.3(2) 3_656 3_656
N1 Mn1 N5 93.7(2) . 3_656
O3 Mn1 N5 88.5(2) . .
O3 Mn1 N5 91.5(2) 3_656 .
N1 Mn1 N5 93.7(2) 3_656 .
N1 Mn1 N5 86.3(2) . .
N5 Mn1 N5 180.00(5) 3_656 .
C27 O1 Mn2 116.0(4) . .
C2 N1 C6 117.5(8) . .
C2 N1 Mn1 131.7(6) . .
C6 N1 Mn1 110.1(5) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 Mn2 O1 136.6(3) . .
O2 Mn2 N2 116.2(3) . 1_655
O1 Mn2 N2 107.1(3) . 1_655
O2 Mn2 N4 97.4(2) . .
O1 Mn2 N4 80.1(2) . .
N2 Mn2 N4 93.9(3) 1_655 .
O2 Mn2 N7 79.5(3) . .
O1 Mn2 N7 98.5(2) . .
N2 Mn2 N7 92.1(3) 1_655 .
N4 Mn2 N7 174.0(3) . .
C47 O2 Mn2 118.9(5) . .
C14 N2 C13 114.4(9) . .
C14 N2 Mn2 129.1(6) . 1_455
C13 N2 Mn2 116.4(6) . 1_455
N1 C2 C3 120.6(9) . .
N1 C2 C1 117.9(9) . .
C3 C2 C1 121.6(8) . .
C7 O3 Mn1 115.2(5) . .
C19 N3 C18 119.0(10) . .
C4 C3 C2 122.3(9) . .
C4 C3 H3B 118.9 . .
C2 C3 H3B 118.9 . .
H1W O1W H2W 104.45(3) . .
C22 N4 C26 119.5(7) . .
C22 N4 Mn2 131.6(6) . .
C26 N4 Mn2 108.5(4) . .
C3 C4 C5 119.5(9) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C39 N5 C38 113.1(6) . .
C39 N5 Mn1 124.6(5) . .
C38 N5 Mn1 121.7(5) . .
C4 C5 C10 124.5(9) . .
C4 C5 C6 117.1(8) . .
C10 C5 C6 118.3(8) . .
C34 N6 C33 120.7(11) . .
N1 C6 C5 123.0(7) . .
N1 C6 C7 114.1(8) . .
C5 C6 C7 123.0(8) . .
C42 N7 C46 118.5(9) . .
C42 N7 Mn2 134.8(8) . .
C46 N7 Mn2 106.6(5) . .
O3 C7 C8 122.0(8) . .
O3 C7 C6 120.3(7) . .
C8 C7 C6 117.6(9) . .
C7 C8 C9 118.6(8) . .
C7 C8 C16 122.3(8) . .
C9 C8 C16 119.1(7) . .
C10 C9 C8 124.2(8) . .
C10 C9 H9A 117.9 . .
C8 C9 H9A 117.9 . .
C9 C10 C5 118.1(9) . .
C9 C10 C11 119.4(8) . .
C5 C10 C11 122.5(8) . .
C12 C11 C15 117.1(9) . .
C12 C11 C10 121.4(8) . .
C15 C11 C10 121.3(8) . .
C11 C12 C13 120.8(9) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
N2 C13 C12 123.4(9) . .
N2 C13 H13A 118.3 . .
C12 C13 H13A 118.3 . .
N2 C14 C15 125.2(8) . .
N2 C14 H14A 117.4 . .
C15 C14 H14A 117.4 . .
C11 C15 C14 119.1(9) . .
C11 C15 H15A 120.5 . .
C14 C15 H15A 120.5 . .
C20 C16 C17 116.3(8) . .
C20 C16 C8 123.5(7) . .
C17 C16 C8 120.1(8) . .
C18 C17 C16 118.0(10) . .
C18 C17 H17A 121.0 . .
C16 C17 H17A 121.0 . .
N3 C18 C17 123.3(11) . .
N3 C18 H18A 118.3 . .
C17 C18 H18A 118.3 . .
N3 C19 C20 121.1(10) . .
N3 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C16 C20 C19 122.3(9) . .
C16 C20 H20A 118.9 . .
C19 C20 H20A 118.9 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N4 C22 C23 120.6(8) . .
N4 C22 C21 119.7(8) . .
C23 C22 C21 119.7(7) . .
C24 C23 C22 120.7(7) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C23 C24 C25 120.1(8) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C26 C25 C24 117.8(8) . .
C26 C25 C30 117.1(7) . .
C24 C25 C30 125.0(8) . .
N4 C26 C25 121.2(6) . .
N4 C26 C27 115.7(7) . .
C25 C26 C27 123.1(7) . .
O1 C27 C28 122.8(6) . .
O1 C27 C26 118.7(7) . .
C28 C27 C26 118.5(7) . .
C27 C28 C29 117.2(7) . .
C27 C28 C36 123.1(7) . .
C29 C28 C36 119.6(7) . .
C30 C29 C28 125.4(8) . .
C30 C29 H29A 117.3 . .
C28 C29 H29A 117.3 . .
C29 C30 C25 118.4(8) . .
C29 C30 C31 122.2(9) . .
C25 C30 C31 119.3(8) . .
C35 C31 C30 122.3(12) . .
C35 C31 C32 116.3(10) . .
C30 C31 C32 121.1(13) . .
C33 C32 C31 118.5(12) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
C32 C33 N6 120.7(13) . .
C32 C33 H33A 119.6 . .
N6 C33 H33A 119.6 . .
N6 C34 C35 118.6(12) . .
N6 C34 H34A 120.7 . .
C35 C34 H34A 120.7 . .
C31 C35 C34 124.9(11) . .
C31 C35 H35A 117.5 . .
C34 C35 H35A 117.5 . .
C40 C36 C37 114.8(6) . .
C40 C36 C28 122.6(7) . .
C37 C36 C28 122.6(7) . .
C38 C37 C36 120.0(7) . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
N5 C38 C37 125.2(7) . .
N5 C38 H38A 117.4 . .
C37 C38 H38A 117.4 . .
N5 C39 C40 127.0(7) . .
N5 C39 H39A 116.5 . .
C40 C39 H39A 116.5 . .
C39 C40 C36 119.5(7) . .
C39 C40 H40A 120.3 . .
C36 C40 H40A 120.3 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N7 C42 C43 122.3(12) . .
N7 C42 C41 120.2(11) . .
C43 C42 C41 117.4(10) . .
C42 C43 C44 119.9(12) . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C45 C44 C43 118.5(12) . .
C45 C44 H44A 120.8 . .
C43 C44 H44A 120.8 . .
C44 C45 C50 124.6(12) . .
C44 C45 C46 117.5(12) . .
C50 C45 C46 117.8(9) . .
N7 C46 C45 123.0(9) . .
N7 C46 C47 117.1(8) . .
C45 C46 C47 119.9(9) . .
O2 C47 C48 122.8(7) . .
O2 C47 C46 117.5(8) . .
C48 C47 C46 119.4(8) . .
C47 C48 C49 120.2(8) . .
C47 C48 C56 119.2(7) . .
C49 C48 C56 120.4(9) . .
C48 C49 C50 122.1(10) . .
C48 C49 H49A 118.9 . .
C50 C49 H49A 118.9 . .
C49 C50 C45 120.1(8) . .
C49 C50 C51A 131.3(10) . .
C45 C50 C51A 108.3(10) . .
C49 C50 C51B 108.2(12) . .
C45 C50 C51B 131.0(11) . .
C52A C51A C55A 120.0 . .
C52A C51A C50 121.0(8) . .
C55A C51A C50 117.6(8) . .
C53A C52A C51A 120.0 . .
C53A C52A H52A 120.0 . .
C51A C52A H52A 120.0 . .
C52A C53A N9A 120.0 . .
C52A C53A H53A 120.0 . .
N9A C53A H53A 120.0 . .
C54A N9A C53A 120.0 . .
N9A C54A C55A 120.0 . .
N9A C54A H54A 120.0 . .
C55A C54A H54A 120.0 . .
C54A C55A C51A 120.0 . .
C54A C55A H55A 120.0 . .
C51A C55A H55A 120.0 . .
C52B C51B C55B 120.0 . .
C52B C51B C50 129.9(12) . .
C55B C51B C50 110.1(12) . .
C51B C52B C53B 120.0 . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
N9B C53B C52B 120.0 . .
N9B C53B C53B 126(2) . 3_645
C52B C53B C53B 112(2) . 3_645
N9B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C53B C53B H53B 14.0 3_645 .
C53B N9B C54B 120.0 . .
C55B C54B N9B 120.0 . .
C55B C54B H54B 120.0 . .
N9B C54B H54B 120.0 . .
C54B C55B C51B 120.0 . .
C54B C55B H55B 120.0 . .
C51B C55B H55B 120.0 . .
C57 C56 C60 116.3(11) . .
C57 C56 C48 120.6(11) . .
C60 C56 C48 123.1(11) . .
C56 C57 C58 118.9(15) . .
C56 C57 H57A 120.6 . .
C58 C57 H57A 120.6 . .
N8 C58 C57 124.6(17) . .
N8 C58 H58A 117.7 . .
C57 C58 H58A 117.7 . .
C59 N8 C58 112.5(17) . .
N8 C59 C60 127(2) . .
N8 C59 H59A 116.5 . .
C60 C59 H59A 116.5 . .
C59 C60 C56 120.7(17) . .
C59 C60 H60A 119.6 . .
C56 C60 H60A 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.041(5) .
Mn1 O3 2.041(5) 3_656
Mn1 N1 2.234(7) 3_656
Mn1 N1 2.234(7) .
Mn1 N5 2.261(6) 3_656
Mn1 N5 2.261(6) .
O1 C27 1.322(9) .
O1 Mn2 1.977(5) .
N1 C2 1.365(10) .
N1 C6 1.405(10) .
C1 C2 1.484(12) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
Mn2 O2 1.934(5) .
Mn2 N2 2.088(8) 1_655
Mn2 N4 2.181(7) .
Mn2 N7 2.271(8) .
O2 C47 1.334(9) .
N2 C14 1.337(11) .
N2 C13 1.369(11) .
N2 Mn2 2.088(8) 1_455
C2 C3 1.415(13) .
O3 C7 1.340(10) .
N3 C19 1.316(12) .
N3 C18 1.338(16) .
C3 C4 1.361(12) .
C3 H3B 0.9500 .
O1W H1W 0.9584(5) .
O1W H2W 0.9584(6) .
N4 C22 1.342(9) .
N4 C26 1.383(10) .
C4 C5 1.410(12) .
C4 H4A 0.9500 .
N5 C39 1.321(9) .
N5 C38 1.347(9) .
C5 C10 1.419(11) .
C5 C6 1.428(12) .
N6 C34 1.309(15) .
N6 C33 1.407(16) .
C6 C7 1.433(11) .
N7 C42 1.335(11) .
N7 C46 1.375(11) .
C7 C8 1.404(10) .
C8 C9 1.428(12) .
C8 C16 1.473(11) .
C9 C10 1.389(11) .
C9 H9A 0.9500 .
C10 C11 1.538(13) .
C11 C12 1.365(12) .
C11 C15 1.386(11) .
C12 C13 1.395(14) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C15 1.401(14) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C20 1.346(11) .
C16 C17 1.443(12) .
C17 C18 1.394(15) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.413(12) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.496(12) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.405(13) .
C23 C24 1.340(12) .
C23 H23A 0.9500 .
C24 C25 1.413(11) .
C24 H24A 0.9500 .
C25 C26 1.394(11) .
C25 C30 1.433(12) .
C26 C27 1.445(10) .
C27 C28 1.395(11) .
C28 C29 1.401(11) .
C28 C36 1.504(10) .
C29 C30 1.376(11) .
C29 H29A 0.9500 .
C30 C31 1.472(13) .
C31 C35 1.304(15) .
C31 C32 1.477(17) .
C32 C33 1.368(14) .
C32 H32 0.9500 .
C33 H33A 0.9500 .
C34 C35 1.420(15) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C40 1.399(10) .
C36 C37 1.398(10) .
C37 C38 1.383(10) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C40 1.370(10) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C41 C42 1.509(16) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.373(16) .
C43 C44 1.447(19) .
C43 H43A 0.9500 .
C44 C45 1.380(16) .
C44 H44A 0.9500 .
C45 C50 1.425(15) .
C45 C46 1.427(13) .
C46 C47 1.459(11) .
C47 C48 1.376(11) .
C48 C49 1.386(11) .
C48 C56 1.501(13) .
C49 C50 1.398(14) .
C49 H49A 0.9500 .
C50 C51A 1.523(12) .
C50 C51B 1.618(15) .
C51A C52A 1.3900 .
C51A C55A 1.3901 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A N9A 1.3900 .
C53A H53A 0.9500 .
N9A C54A 1.3900 .
C54A C55A 1.3900 .
C54A H54A 0.9500 .
C55A H55A 0.9500 .
C51B C52B 1.3900 .
C51B C55B 1.3900 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B N9B 1.3901 .
C53B C53B 1.55(3) 3_645
C53B H53B 0.9500 .
N9B C54B 1.3900 .
C54B C55B 1.3900 .
C54B H54B 0.9500 .
C55B H55B 0.9500 .
C56 C57 1.365(15) .
C56 C60 1.368(17) .
C57 C58 1.428(15) .
C57 H57A 0.9500 .
C58 N8 1.35(3) .
C58 H58A 0.9500 .
N8 C59 1.32(3) .
C59 C60 1.36(2) .
C59 H59A 0.9500 .
C60 H60A 0.9500 .
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_4
C6 N1 C2 C3 -1.6(11) . .
Mn1 N1 C2 C3 167.8(6) . .
C6 N1 C2 C1 -179.9(7) . .
Mn1 N1 C2 C1 -10.4(11) . .
N1 C2 C3 C4 0.3(13) . .
C1 C2 C3 C4 178.5(8) . .
C2 C3 C4 C5 2.3(13) . .
C3 C4 C5 C10 -179.0(8) . .
C3 C4 C5 C6 -3.3(11) . .
C2 N1 C6 C5 0.4(10) . .
Mn1 N1 C6 C5 -171.2(5) . .
C2 N1 C6 C7 -179.6(6) . .
Mn1 N1 C6 C7 8.8(7) . .
C4 C5 C6 N1 2.0(10) . .
C10 C5 C6 N1 178.0(6) . .
C4 C5 C6 C7 -178.0(6) . .
C10 C5 C6 C7 -2.0(10) . .
Mn1 O3 C7 C8 163.2(5) . .
Mn1 O3 C7 C6 -14.9(8) . .
N1 C6 C7 O3 3.1(9) . .
C5 C6 C7 O3 -176.9(6) . .
N1 C6 C7 C8 -175.0(6) . .
C5 C6 C7 C8 5.0(10) . .
O3 C7 C8 C9 178.6(6) . .
C6 C7 C8 C9 -3.3(10) . .
O3 C7 C8 C16 2.2(10) . .
C6 C7 C8 C16 -179.7(6) . .
C7 C8 C9 C10 -1.4(11) . .
C16 C8 C9 C10 175.2(7) . .
C8 C9 C10 C5 4.4(11) . .
C8 C9 C10 C11 -173.3(7) . .
C4 C5 C10 C9 173.0(7) . .
C6 C5 C10 C9 -2.7(10) . .
C4 C5 C10 C11 -9.4(11) . .
C6 C5 C10 C11 174.9(6) . .
C9 C10 C11 C12 132.4(9) . .
C5 C10 C11 C12 -45.2(12) . .
C9 C10 C11 C15 -42.9(11) . .
C5 C10 C11 C15 139.5(8) . .
C15 C11 C12 C13 -0.9(15) . .
C10 C11 C12 C13 -176.4(9) . .
C14 N2 C13 C12 0.4(15) . .
Mn2 N2 C13 C12 177.1(8) 1_455 .
C11 C12 C13 N2 0.6(17) . .
C13 N2 C14 C15 -1.1(14) . .
Mn2 N2 C14 C15 -177.3(7) 1_455 .
C12 C11 C15 C14 0.3(14) . .
C10 C11 C15 C14 175.8(8) . .
N2 C14 C15 C11 0.8(16) . .
C7 C8 C16 C20 42.1(12) . .
C9 C8 C16 C20 -134.3(9) . .
C7 C8 C16 C17 -141.4(10) . .
C9 C8 C16 C17 42.2(13) . .
C20 C16 C17 C18 2.1(18) . .
C8 C16 C17 C18 -174.7(12) . .
C19 N3 C18 C17 0(3) . .
C16 C17 C18 N3 -2(3) . .
C18 N3 C19 C20 1(2) . .
C17 C16 C20 C19 -1.3(16) . .
C8 C16 C20 C19 175.4(10) . .
N3 C19 C20 C16 -0.1(18) . .
C26 N4 C22 C23 0.7(15) . .
Mn2 N4 C22 C23 -171.2(7) . .
C26 N4 C22 C21 -180.0(9) . .
Mn2 N4 C22 C21 8.1(15) . .
N4 C22 C23 C24 2.5(17) . .
C21 C22 C23 C24 -176.9(10) . .
C22 C23 C24 C25 -3.6(17) . .
C23 C24 C25 C26 1.7(16) . .
C23 C24 C25 C30 -178.7(12) . .
C22 N4 C26 C25 -2.6(14) . .
Mn2 N4 C26 C25 171.0(8) . .
C22 N4 C26 C27 177.1(9) . .
Mn2 N4 C26 C27 -9.2(10) . .
C24 C25 C26 N4 1.4(15) . .
C30 C25 C26 N4 -178.2(10) . .
C24 C25 C26 C27 -178.3(10) . .
C30 C25 C26 C27 2.1(16) . .
Mn2 O1 C27 C28 -173.8(8) . .
Mn2 O1 C27 C26 4.6(11) . .
N4 C26 C27 O1 3.9(13) . .
C25 C26 C27 O1 -176.3(9) . .
N4 C26 C27 C28 -177.6(8) . .
C25 C26 C27 C28 2.1(15) . .
O1 C27 C28 C29 175.1(9) . .
C26 C27 C28 C29 -3.3(14) . .
O1 C27 C28 C36 -1.8(16) . .
C26 C27 C28 C36 179.8(9) . .
C27 C28 C29 C30 0.2(18) . .
C36 C28 C29 C30 177.3(11) . .
C28 C29 C30 C25 4(2) . .
C28 C29 C30 C31 -171.0(12) . .
C26 C25 C30 C29 -5.0(17) . .
C24 C25 C30 C29 175.4(11) . .
C26 C25 C30 C31 170.2(12) . .
C24 C25 C30 C31 -9(2) . .
C29 C30 C31 C35 -49(2) . .
C25 C30 C31 C35 136.3(14) . .
C29 C30 C31 C32 124.7(13) . .
C25 C30 C31 C32 -50.3(17) . .
C35 C31 C32 C33 -4.3(19) . .
C30 C31 C32 C33 -178.0(11) . .
C31 C32 C33 N6 1.4(19) . .
C34 N6 C33 C32 3(2) . .
C33 N6 C34 C35 -4(2) . .
C30 C31 C35 C34 176.8(13) . .
C32 C31 C35 C34 3(2) . .
N6 C34 C35 C31 1(3) . .
C27 C28 C36 C40 164.8(10) . .
C29 C28 C36 C40 -12.1(15) . .
C27 C28 C36 C37 -15.2(15) . .
C29 C28 C36 C37 167.9(10) . .
C40 C36 C37 C38 -3.8(14) . .
C28 C36 C37 C38 176.2(9) . .
C39 N5 C38 C37 4.6(14) . .
Mn1 N5 C38 C37 -167.6(8) . .
C36 C37 C38 N5 -2.1(16) . .
C38 N5 C39 C40 -1.2(15) . .
Mn1 N5 C39 C40 170.7(8) . .
N5 C39 C40 C36 -4.7(17) . .
C37 C36 C40 C39 6.8(14) . .
C28 C36 C40 C39 -173.1(10) . .
C46 N7 C42 C43 5.9(18) . .
Mn2 N7 C42 C43 -169.5(11) . .
C46 N7 C42 C41 -175.6(12) . .
Mn2 N7 C42 C41 8.9(19) . .
N7 C42 C43 C44 -6(2) . .
C41 C42 C43 C44 176.0(15) . .
C42 C43 C44 C45 1(3) . .
C43 C44 C45 C50 -173.3(14) . .
C43 C44 C45 C46 2(2) . .
C42 N7 C46 C45 -2.1(16) . .
Mn2 N7 C46 C45 174.5(9) . .
C42 N7 C46 C47 178.2(9) . .
Mn2 N7 C46 C47 -5.2(10) . .
C44 C45 C46 N7 -2.1(18) . .
C50 C45 C46 N7 174.0(10) . .
C44 C45 C46 C47 177.6(12) . .
C50 C45 C46 C47 -6.3(16) . .
Mn2 O2 C47 C48 178.0(7) . .
Mn2 O2 C47 C46 4.1(11) . .
N7 C46 C47 O2 1.5(13) . .
C45 C46 C47 O2 -178.2(9) . .
N7 C46 C47 C48 -172.6(9) . .
C45 C46 C47 C48 7.7(14) . .
O2 C47 C48 C49 -177.0(9) . .
C46 C47 C48 C49 -3.2(14) . .
O2 C47 C48 C56 -2.2(14) . .
C46 C47 C48 C56 171.6(9) . .
C47 C48 C49 C50 -2.5(16) . .
C56 C48 C49 C50 -177.3(10) . .
C48 C49 C50 C45 3.8(17) . .
C48 C49 C50 C51A -169.5(11) . .
C48 C49 C50 C51B 175.8(11) . .
C44 C45 C50 C49 176.5(13) . .
C46 C45 C50 C49 0.7(18) . .
C44 C45 C50 C51A -8.8(18) . .
C46 C45 C50 C51A 175.4(10) . .
C44 C45 C50 C51B 7(2) . .
C46 C45 C50 C51B -169.2(13) . .
C49 C50 C51A C52A -128.5(12) . .
C45 C50 C51A C52A 57.6(13) . .
C51B C50 C51A C52A -96(2) . .
C49 C50 C51A C55A 38.0(17) . .
C45 C50 C51A C55A -135.9(10) . .
C51B C50 C51A C55A 71(2) . .
C55A C51A C52A C53A 0.0 . .
C50 C51A C52A C53A 166.3(12) . .
C51A C52A C53A N9A 0.0 . .
C52A C53A N9A C54A 0.0 . .
C53A N9A C54A C55A 0.0 . .
N9A C54A C55A C51A 0.0 . .
C52A C51A C55A C54A 0.0 . .
C50 C51A C55A C54A -166.7(12) . .
C49 C50 C51B C52B -50.4(19) . .
C45 C50 C51B C52B 120.4(18) . .
C51A C50 C51B C52B 155(3) . .
C49 C50 C51B C55B 127.4(11) . .
C45 C50 C51B C55B -61.8(17) . .
C51A C50 C51B C55B -27.1(19) . .
C55B C51B C52B C53B 0.0 . .
C50 C51B C52B C53B 177.6(19) . .
C51B C52B C53B N9B 0.0 . .
C51B C52B C53B C53B -167(3) . 3_645
C52B C53B N9B C54B 0.0 . .
C53B C53B N9B C54B 165(3) 3_645 .
C53B N9B C54B C55B 0.0 . .
N9B C54B C55B C51B 0.0 . .
C52B C51B C55B C54B 0.0 . .
C50 C51B C55B C54B -178.1(15) . .
C47 C48 C56 C57 55.9(13) . .
C49 C48 C56 C57 -129.3(10) . .
C47 C48 C56 C60 -121.3(11) . .
C49 C48 C56 C60 53.5(14) . .
C60 C56 C57 C58 -2.5(15) . .
C48 C56 C57 C58 -179.9(9) . .
C56 C57 C58 N8 2(2) . .
C57 C58 N8 C59 -1(3) . .
C58 N8 C59 C60 2(3) . .
N8 C59 C60 C56 -3(3) . .
C57 C56 C60 C59 3.1(18) . .
C48 C56 C60 C59 -179.6(11) . .
