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#$Date: 2019-11-23 03:35:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346852.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_4346852
loop_
_publ_author_name
'Yadav, Munendra'
'Bhunia, Asamanjoy'
'Jana, Salil K.'
'Roesky, Peter W.'
_publ_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT)
      Institut fuer Anorganische Chemie
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_publ_section_title
;
 Manganese- and Lanthanide-Based 1D Chiral Coordination Polymers as an
 Enantioselective Catalyst for Sulfoxidation.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2701
_journal_page_last               2708
_journal_paper_doi               10.1021/acs.inorgchem.5b02234
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C62 H82 Cl2 Mn2 N12 O26 Sm2, (H2O)'
_chemical_formula_sum            'C62 H84 Cl2 Mn2 N12 O27 Sm2'
_chemical_formula_weight         1810.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.571(7)
_cell_length_b                   10.734(2)
_cell_length_c                   25.464(5)
_cell_measurement_reflns_used    49186
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.38
_cell_volume                     8087(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31488
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.745
_diffrn_reflns_theta_min         1.376
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  0.7646
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            redbrown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prism
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.177
_refine_diff_density_max         2.239
_refine_diff_density_min         -4.282
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details
;
 Flack x determined using 7591 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.186(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         17138
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0980
_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)+(0.0381P)²+352.5583P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2409
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                16704
_reflns_number_total             17138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02234_si_004.cif
_cod_data_source_block           my676c2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4346852
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Sm1 Sm 1.01482(3) 1.02553(10) 0.82047(4) 0.0341(2) Uani 1 1 d . . . . .
Sm2 Sm 0.99104(3) 0.81302(12) 0.67370(4) 0.0380(3) Uani 1 1 d . . . . .
Mn1 Mn 1.16418(11) 0.6044(3) 1.07387(13) 0.0347(7) Uani 1 1 d . . . . .
Mn2 Mn 0.81852(12) 1.1786(3) 0.41934(14) 0.0382(7) Uani 1 1 d . . . . .
Cl1 Cl 1.1119(3) 0.4125(9) 1.0384(4) 0.075(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7564(2) 1.0297(7) 0.4210(3) 0.0534(14) Uani 1 1 d . . . . .
O1 O 1.0555(6) 0.7577(19) 1.2808(8) 0.051(5) Uani 1 1 d . . . . .
O2 O 1.0496(6) 0.8865(16) 1.2106(8) 0.043(4) Uani 1 1 d . . . . .
O3 O 1.1308(6) 0.6867(15) 1.1090(6) 0.042(4) Uani 1 1 d . . . . .
O4 O 1.1355(6) 0.6925(17) 1.0045(6) 0.045(4) Uani 1 1 d . . . . .
O5 O 1.0464(5) 0.6808(16) 0.7475(7) 0.041(3) Uani 1 1 d . U . . .
O6 O 1.0374(5) 0.8282(16) 0.8038(6) 0.036(3) Uani 1 1 d . U . . .
O7 O 0.9585(7) 1.145(2) 0.7481(9) 0.064(5) Uani 1 1 d . U . . .
O8 O 0.9686(6) 1.0016(19) 0.6930(8) 0.055(5) Uani 1 1 d . U . . .
O9 O 0.8619(6) 1.1316(17) 0.4939(7) 0.045(4) Uani 1 1 d . U . . .
O10 O 0.8413(7) 1.0754(16) 0.3781(8) 0.056(5) Uani 1 1 d . . . . .
O11 O 0.9437(6) 0.9352(19) 0.2916(8) 0.050(4) Uani 1 1 d . . . . .
O12 O 0.9348(5) 1.0757(14) 0.2213(7) 0.038(4) Uani 1 1 d . . . . .
O13 O 0.8698(9) 1.329(3) 0.4130(11) 0.089(7) Uiso 1 1 d . . . . .
O14B O 0.9246(16) 1.443(5) 0.423(2) 0.076(12) Uiso 0.5 1 d . . P A 2
O16 O 1.2162(7) 0.7643(18) 1.1178(9) 0.061(5) Uani 1 1 d . . . . .
O17 O 1.2586(10) 0.921(2) 1.1268(12) 0.111(11) Uani 1 1 d . . . . .
O18 O 1.2438(12) 0.783(3) 1.0559(15) 0.117(11) Uani 1 1 d . . . . .
O19 O 0.9174(7) 0.820(3) 0.5956(9) 0.076(6) Uani 1 1 d . U . . .
O20 O 0.9755(7) 0.6015(19) 0.6425(8) 0.056(5) Uani 1 1 d . . . . .
O23 O 1.0337(8) 1.244(2) 0.8502(10) 0.069(6) Uani 1 1 d . . . . .
O24 O 1.0859(7) 1.009(2) 0.9006(8) 0.062(5) Uani 1 1 d . U . . .
N1 N 1.2023(5) 0.5115(17) 1.1464(7) 0.032(3) Uani 1 1 d . U . . .
N2 N 1.2071(6) 0.529(3) 1.0461(8) 0.044(4) Uani 1 1 d . . . . .
N3 N 0.7937(5) 1.3138(18) 0.4531(6) 0.028(3) Uani 1 1 d . . . . .
N4 N 0.7745(6) 1.2523(17) 0.3461(7) 0.033(4) Uani 1 1 d . U . . .
N5 N 0.8845(8) 1.3956(19) 0.4325(10) 0.051(6) Uani 1 1 d . . . . .
N6 N 1.2409(6) 0.830(3) 1.1019(8) 0.057(6) Uani 1 1 d . . . . .
N7 N 0.8528(7) 0.7399(18) 0.5318(9) 0.043(5) Uani 1 1 d . . . . .
N10 N 1.0051(14) 1.426(4) 0.8594(17) 0.107(11) Uani 1 1 d . U . . .
N11 N 1.1490(7) 1.107(2) 0.9691(9) 0.049(5) Uani 1 1 d . U . . .
C1 C 1.0654(7) 0.796(2) 1.2412(10) 0.039(5) Uani 1 1 d . . . . .
C2 C 1.0996(8) 0.721(2) 1.2281(10) 0.040(5) Uani 1 1 d . . . . .
C3 C 1.1280(9) 0.639(2) 1.2687(11) 0.050(6) Uani 1 1 d . . . . .
H3 H 1.1261 0.6281 1.3046 0.060 Uiso 1 1 calc R U . . .
C4 C 1.1601(9) 0.572(2) 1.2560(9) 0.040(5) Uani 1 1 d . . . . .
H4 H 1.1796 0.5147 1.2837 0.048 Uiso 1 1 calc R U . . .
C5 C 1.1637(7) 0.588(2) 1.2022(9) 0.036(4) Uani 1 1 d . . . . .
C6 C 1.1324(7) 0.668(2) 1.1610(8) 0.036(4) Uani 1 1 d . . . . .
C7 C 1.1019(7) 0.732(2) 1.1751(9) 0.036(4) Uani 1 1 d . . . . .
H7 H 1.0812 0.7863 1.1470 0.043 Uiso 1 1 calc R U . . .
C8 C 1.1974(7) 0.513(2) 1.1944(8) 0.039(5) Uani 1 1 d . . . . .
H8 H 1.2169 0.4628 1.2256 0.047 Uiso 1 1 calc R U . . .
C9 C 1.2352(7) 0.426(2) 1.1388(9) 0.039(5) Uani 1 1 d . . . . .
H9 H 1.2194 0.3458 1.1221 0.047 Uiso 1 1 calc R U . . .
C10 C 1.2763(8) 0.397(3) 1.1945(10) 0.054(7) Uani 1 1 d . . . . .
H10A H 1.2669 0.3563 1.2225 0.065 Uiso 1 1 calc R U . . .
H10B H 1.2924 0.4751 1.2120 0.065 Uiso 1 1 calc R U . . .
C11 C 1.3080(9) 0.309(3) 1.1797(10) 0.057(7) Uani 1 1 d . . . . .
H11A H 1.2922 0.2295 1.1641 0.069 Uiso 1 1 calc R U . . .
H11B H 1.3353 0.2904 1.2153 0.069 Uiso 1 1 calc R U . . .
C12 C 1.3220(8) 0.371(2) 1.1342(10) 0.043(5) Uani 1 1 d . . . . .
H12A H 1.3389 0.4492 1.1504 0.051 Uiso 1 1 calc R U . . .
H12B H 1.3420 0.3145 1.1250 0.051 Uiso 1 1 calc R U . . .
C13 C 1.2799(7) 0.401(2) 1.0793(9) 0.039(5) Uani 1 1 d . . . . .
H13A H 1.2635 0.3224 1.0625 0.047 Uiso 1 1 calc R U . . .
H13B H 1.2887 0.4400 1.0505 0.047 Uiso 1 1 calc R U . . .
C14 C 1.2489(7) 0.489(2) 1.0938(9) 0.036(5) Uani 1 1 d . . . . .
H14 H 1.2667 0.5654 1.1120 0.043 Uiso 1 1 calc R U . . .
C15 C 1.1990(6) 0.507(2) 0.9932(8) 0.030(4) Uani 1 1 d . U . . .
H15 H 1.2192 0.4552 0.9847 0.036 Uiso 1 1 calc R U . . .
C16 C 1.1593(8) 0.5588(19) 0.9457(9) 0.033(4) Uani 1 1 d . . . . .
C17 C 1.1306(7) 0.646(2) 0.9515(8) 0.032(4) Uani 1 1 d . . . . .
C18 C 1.0958(7) 0.7062(18) 0.9025(8) 0.029(4) Uani 1 1 d . . . . .
H18 H 1.0781 0.7730 0.9064 0.035 Uiso 1 1 calc R U . . .
C19 C 1.0899(6) 0.6581(17) 0.8485(8) 0.023(4) Uani 1 1 d . . . . .
C5AA C 1.1172(7) 0.572(2) 0.8420(9) 0.035(5) Uani 1 1 d . . . . .
H5AA H 1.1120 0.5431 0.8044 0.042 Uiso 1 1 calc R U . . .
C21 C 1.1524(7) 0.525(3) 0.8893(8) 0.036(4) Uani 1 1 d . . . . .
H21 H 1.1727 0.4690 0.8839 0.044 Uiso 1 1 calc R U . . .
C22 C 1.0557(7) 0.722(2) 0.7972(8) 0.032(4) Uani 1 1 d . . . . .
C23 C 0.9501(8) 1.100(2) 0.7003(10) 0.043(5) Uani 1 1 d . U . . .
C24 C 0.9129(8) 1.162(2) 0.6482(12) 0.045(6) Uani 1 1 d . . . . .
C25 C 0.9037(8) 1.128(2) 0.5928(10) 0.039(5) Uani 1 1 d . U . . .
H25 H 0.9231 1.0678 0.5876 0.047 Uiso 1 1 calc R U . . .
C26 C 0.8687(7) 1.172(2) 0.5438(9) 0.030(4) Uani 1 1 d . U . . .
C27 C 0.8427(7) 1.2732(17) 0.5529(9) 0.032(4) Uani 1 1 d . . . . .
C28 C 0.8532(8) 1.319(3) 0.6101(10) 0.046(5) Uani 1 1 d . U . . .
H28 H 0.8372 1.3881 0.6160 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8877(8) 1.260(2) 0.6572(10) 0.043(5) Uani 1 1 d . . . . .
H29 H 0.8941 1.2862 0.6955 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8062(6) 1.337(2) 0.5078(8) 0.031(4) Uani 1 1 d . U . . .
H30 H 0.7903 1.3991 0.5184 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7599(6) 1.3978(17) 0.4076(8) 0.027(4) Uani 1 1 d . . . . .
H31 H 0.7763 1.4672 0.3983 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7262(8) 1.450(2) 0.4257(10) 0.041(5) Uani 1 1 d . . . . .
H32A H 0.7409 1.5042 0.4598 0.050 Uiso 1 1 calc R U . . .
H32B H 0.7104 1.3816 0.4361 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6923(7) 1.525(3) 0.3741(9) 0.043(5) Uani 1 1 d . . . . .
H33A H 0.6690 1.5607 0.3851 0.052 Uiso 1 1 calc R U . . .
H33B H 0.7086 1.5948 0.3659 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6693(8) 1.449(3) 0.3199(10) 0.046(6) Uani 1 1 d . . . . .
H34A H 0.6513 1.3811 0.3265 0.056 Uiso 1 1 calc R U . . .
H34B H 0.6487 1.5019 0.2881 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7044(8) 1.395(2) 0.3043(9) 0.041(5) Uani 1 1 d . . . . .
H35A H 0.7216 1.4631 0.2965 0.049 Uiso 1 1 calc R U . . .
H35B H 0.6899 1.3448 0.2686 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7370(6) 1.3122(19) 0.3535(8) 0.030(4) Uani 1 1 d . . . . .
H36 H 0.7190 1.2468 0.3625 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7790(8) 1.253(2) 0.2985(9) 0.043(5) Uani 1 1 d . . . . .
H37 H 0.7569 1.2951 0.2665 0.052 Uiso 1 1 calc R U . . .
C38 C 0.8164(9) 1.191(3) 0.2904(10) 0.052(6) Uani 1 1 d . . . . .
C39 C 0.8230(9) 1.222(3) 0.2414(10) 0.059(8) Uani 1 1 d . . . . .
H39 H 0.8013 1.2735 0.2132 0.070 Uiso 1 1 calc R U . . .
C40 C 0.8584(9) 1.181(4) 0.2317(11) 0.063(8) Uani 1 1 d . . . . .
H40 H 0.8647 1.2134 0.2011 0.075 Uiso 1 1 calc R U . . .
C41 C 0.8862(7) 1.085(2) 0.2708(10) 0.041(5) Uani 1 1 d . . . . .
C42 C 0.8789(8) 1.054(2) 0.3176(10) 0.043(6) Uani 1 1 d . . . . .
H42 H 0.8970 0.9914 0.3429 0.052 Uiso 1 1 calc R U . . .
C43 C 0.8455(8) 1.112(2) 0.3301(11) 0.044(5) Uani 1 1 d . . . . .
C44 C 0.9242(8) 1.036(3) 0.2599(10) 0.051(6) Uani 1 1 d . . . . .
C45 C 0.8815(7) 0.830(2) 0.5525(10) 0.045(5) Uani 1 1 d . . . . .
C46B C 0.8076(17) 0.735(5) 0.483(2) 0.039(10) Uiso 0.5 1 d . . P B 2
C47B C 0.855(4) 0.569(10) 0.552(4) 0.12(3) Uiso 0.5 1 d . . P B 2
C54 C 1.0326(10) 1.334(3) 0.8760(13) 0.062(7) Uani 1 1 d . U . . .
C55 C 0.970(2) 1.453(7) 0.802(3) 0.17(2) Uiso 1 1 d . . . . .
C56 C 1.0062(16) 1.527(6) 0.901(2) 0.112(13) Uani 1 1 d . U . . .
C57 C 1.1200(12) 1.024(4) 0.9488(15) 0.076(8) Uani 1 1 d . U . . .
C58 C 1.1486(10) 1.224(3) 0.9369(13) 0.058(7) Uani 1 1 d . U . . .
C59 C 1.1846(14) 1.112(4) 1.0231(18) 0.091(12) Uiso 1 1 d . . . . .
O21A O 0.9832(11) 0.947(3) 0.5883(13) 0.040(7) Uiso 0.5 1 d . . P C 1
O22A O 1.0139(18) 0.806(6) 0.592(2) 0.097(15) Uiso 0.5 1 d . . P C 2
O25A O 0.9878(12) 1.075(3) 0.8939(15) 0.050(8) Uiso 0.5 1 d . . P D 1
O26A O 1.0163(12) 0.918(4) 0.9105(15) 0.052(9) Uiso 0.5 1 d . . P D 2
N9A N 1.0028(18) 1.058(5) 0.529(2) 0.068(14) Uiso 0.5 1 d . . P C 1
N12A N 0.978(2) 1.136(6) 0.969(3) 0.088(18) Uiso 0.5 1 d . . P D 1
C51A C 1.0093(17) 0.971(5) 0.574(2) 0.047(11) Uiso 0.5 1 d . . P C 1
C52A C 0.954(2) 1.066(7) 0.484(3) 0.064(17) Uiso 0.5 1 d . . P C 1
C53A C 1.040(3) 1.113(9) 0.523(4) 0.08(2) Uiso 0.5 1 d . . P C 1
C60A C 1.0028(18) 1.123(5) 0.940(2) 0.053(12) Uiso 0.5 1 d . . P D 1
C61A C 1.002(3) 1.236(8) 0.982(3) 0.08(2) Uiso 0.5 1 d . . P D 1
C62A C 0.937(3) 1.110(8) 0.962(3) 0.080(19) Uiso 0.5 1 d . . P D 1
O21B O 1.0451(15) 0.738(4) 0.6327(19) 0.067(11) Uiso 0.5 1 d . . P C 1
O25B O 0.9564(10) 1.119(3) 0.8480(14) 0.047(8) Uiso 0.5 1 d D . P D 1
N12B N 0.8821(14) 1.202(5) 0.817(2) 0.083(17) Uiso 0.5 1 d D . P D 1
C52B C 1.153(2) 0.616(7) 0.688(3) 0.066(16) Uiso 0.5 1 d . . P C 1
N9B N 1.173(4) 0.666(11) 0.683(4) 0.15(3) Uiso 0.5 1 d . . P C 1
C60B C 0.9149(11) 1.128(4) 0.8261(19) 0.041(10) Uiso 0.5 1 d D . P D 1
C61B C 0.8337(14) 1.205(5) 0.788(2) 0.053(13) Uiso 0.5 1 d D . P D 1
O27B O 0.9625(14) 0.767(4) 0.9980(18) 0.065(11) Uiso 0.5 1 d . . P E 1
O27A O 1.249(2) 0.841(7) 0.683(3) 0.12(2) Uiso 0.5 1 d . . P F 2
O26B O 0.9951(17) 0.831(5) 0.9719(19) 0.084(13) Uiso 0.5 1 d . . P G 2
O22B O 1.018(4) 0.619(12) 0.521(6) 0.25(6) Uiso 0.5 1 d . . P H 2
N8 N 1.0000(13) 0.399(4) 0.6337(16) 0.096(10) Uiso 1 1 d . . . . .
C48 C 0.997(3) 0.485(9) 0.670(4) 0.20(2) Uani 1 1 d . U . . .
C50 C 1.033(3) 0.308(9) 0.661(3) 0.19(3) Uani 1 1 d . U . . .
O15B O 0.868(3) 1.485(8) 0.447(3) 0.30(4) Uiso 1 1 d . . . . .
O14A O 0.931(5) 1.415(13) 0.478(6) 0.24(5) Uiso 0.5 1 d . . P A 1
C0AA C 1.121(2) 0.701(6) 0.650(3) 0.069(16) Uiso 0.5 1 d . . P C 1
C46A C 0.8179(18) 0.760(5) 0.472(2) 0.046(12) Uiso 0.5 1 d . . P B 1
C47A C 0.8634(12) 0.646(4) 0.5728(16) 0.025(7) Uiso 0.5 1 d . . P B 1
C53B C 1.223(4) 0.700(12) 0.690(5) 0.14(4) Uiso 0.5 1 d . . P C 1
C62B C 0.844(4) 1.036(12) 0.849(5) 0.13(3) Uiso 0.5 1 d . . P D 1
C49 C 0.969(3) 0.408(9) 0.569(4) 0.21(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
Sm Sm -0.1638 3.4418 '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
O6 Sm1 O7 123.3(6) . .
O6 Sm1 O12 78.1(5) . 2_756
O7 Sm1 O12 89.1(6) . 2_756
O6 Sm1 O24 79.5(7) . .
O7 Sm1 O24 151.1(8) . .
O12 Sm1 O24 78.0(6) 2_756 .
O6 Sm1 O2 71.2(5) . 2_757
O7 Sm1 O2 78.1(7) . 2_757
O12 Sm1 O2 131.6(6) 2_756 2_757
O24 Sm1 O2 129.4(7) . 2_757
O6 Sm1 O25A 125.3(9) . .
O7 Sm1 O25A 94.0(10) . .
O12 Sm1 O25A 147.1(10) 2_756 .
O24 Sm1 O25A 83.8(10) . .
O2 Sm1 O25A 80.9(9) 2_757 .
O6 Sm1 O23 149.5(6) . .
O7 Sm1 O23 74.8(8) . .
O12 Sm1 O23 77.9(7) 2_756 .
O24 Sm1 O23 77.3(8) . .
O2 Sm1 O23 139.3(6) 2_757 .
O25A Sm1 O23 71.4(10) . .
O6 Sm1 O25B 138.5(9) . .
O7 Sm1 O25B 64.3(9) . .
O12 Sm1 O25B 142.2(9) 2_756 .
O24 Sm1 O25B 112.0(9) . .
O2 Sm1 O25B 71.4(9) 2_757 .
O25A Sm1 O25B 30.0(11) . .
O23 Sm1 O25B 69.7(10) . .
O6 Sm1 O26A 82.3(9) . .
O7 Sm1 O26A 131.5(10) . .
O12 Sm1 O26A 138.9(9) 2_756 .
O24 Sm1 O26A 63.0(9) . .
O2 Sm1 O26A 72.7(9) 2_757 .
O23 Sm1 O26A 104.2(10) . .
O8 Sm2 O11 75.1(7) . 2_756
O8 Sm2 O1 77.6(7) . 2_757
O11 Sm2 O1 129.2(7) 2_756 2_757
O8 Sm2 O20 151.0(7) . .
O11 Sm2 O20 133.9(7) 2_756 .
O1 Sm2 O20 80.3(7) 2_757 .
O8 Sm2 O19 81.3(8) . .
O11 Sm2 O19 137.3(8) 2_756 .
O1 Sm2 O19 77.7(7) 2_757 .
O20 Sm2 O19 75.8(8) . .
O8 Sm2 O5 123.5(6) . .
O11 Sm2 O5 76.9(6) 2_756 .
O1 Sm2 O5 83.9(6) 2_757 .
O20 Sm2 O5 71.9(6) . .
O19 Sm2 O5 145.0(8) . .
O8 Sm2 O22A 116.3(16) . .
O11 Sm2 O22A 77.9(14) 2_756 .
O1 Sm2 O22A 152.9(14) 2_757 .
O20 Sm2 O22A 77.8(16) . .
O19 Sm2 O22A 81.5(13) . .
O5 Sm2 O22A 104.1(14) . .
O8 Sm2 O21B 135.7(12) . .
O11 Sm2 O21B 69.7(11) 2_756 .
O1 Sm2 O21B 146.5(12) 2_757 .
O20 Sm2 O21B 69.4(12) . .
O19 Sm2 O21B 107.3(11) . .
O5 Sm2 O21B 73.4(11) . .
O8 Sm2 O21A 75.7(9) . .
O11 Sm2 O21A 75.8(8) 2_756 .
O1 Sm2 O21A 135.8(8) 2_757 .
O20 Sm2 O21A 108.9(9) . .
O19 Sm2 O21A 64.0(9) . .
O5 Sm2 O21A 140.2(8) . .
O21B Sm2 O21A 70.3(13) . .
O4 Mn1 O3 92.9(6) . .
O4 Mn1 N2 91.1(8) . .
O3 Mn1 N2 171.6(9) . .
O4 Mn1 N1 172.5(7) . .
O3 Mn1 N1 93.1(6) . .
N2 Mn1 N1 82.4(7) . .
O4 Mn1 O16 93.3(8) . .
O3 Mn1 O16 82.8(7) . .
N2 Mn1 O16 89.6(9) . .
N1 Mn1 O16 83.0(7) . .
O4 Mn1 Cl1 94.4(7) . .
O3 Mn1 Cl1 96.5(6) . .
N2 Mn1 Cl1 90.5(8) . .
N1 Mn1 Cl1 89.4(6) . .
O16 Mn1 Cl1 172.4(6) . .
O10 Mn2 O9 95.8(8) . .
O10 Mn2 N4 90.4(7) . .
O9 Mn2 N4 171.8(8) . .
O10 Mn2 N3 169.4(7) . .
O9 Mn2 N3 91.6(7) . .
N4 Mn2 N3 81.6(7) . .
O10 Mn2 O13 84.9(10) . .
O9 Mn2 O13 89.9(8) . .
N4 Mn2 O13 85.2(8) . .
N3 Mn2 O13 87.6(9) . .
O10 Mn2 Cl2 98.0(7) . .
O9 Mn2 Cl2 94.5(6) . .
N4 Mn2 Cl2 90.0(5) . .
N3 Mn2 Cl2 89.0(5) . .
O13 Mn2 Cl2 174.5(7) . .
C1 O1 Sm2 139.1(18) . 2_757
C1 O2 Sm1 141.0(14) . 2_757
C6 O3 Mn1 128.0(14) . .
C17 O4 Mn1 123.2(13) . .
C22 O5 Sm2 111.2(13) . .
C22 O6 Sm1 172.5(14) . .
C23 O7 Sm1 109.8(18) . .
C23 O8 Sm2 171.3(18) . .
C26 O9 Mn2 130.8(15) . .
C43 O10 Mn2 123.3(14) . .
C44 O11 Sm2 144.0(16) . 2_756
C44 O12 Sm1 138.9(17) . 2_756
N5 O13 Mn2 138(3) . .
N6 O16 Mn1 133.5(17) . .
C45 O19 Sm2 174(2) . .
C48 O20 Sm2 131(4) . .
C54 O23 Sm1 153(2) . .
C57 O24 Sm1 165(2) . .
C8 N1 C9 120.7(18) . .
C8 N1 Mn1 126.0(15) . .
C9 N1 Mn1 113.0(11) . .
C15 N2 C14 122.0(19) . .
C15 N2 Mn1 125.7(15) . .
C14 N2 Mn1 112.0(13) . .
C30 N3 C31 120.4(17) . .
C30 N3 Mn2 126.2(14) . .
C31 N3 Mn2 113.2(11) . .
C37 N4 C36 123.7(18) . .
C37 N4 Mn2 124.7(16) . .
C36 N4 Mn2 111.6(12) . .
O13 N5 O15B 127(5) . .
O13 N5 O14A 133(6) . .
O15B N5 O14A 95(6) . .
O13 N5 O14B 119(4) . .
O15B N5 O14B 107(5) . .
O17 N6 O16 122(3) . .
O17 N6 O18 127(3) . .
O16 N6 O18 112(3) . .
C45 N7 C47A 109(2) . .
C45 N7 C46B 132(3) . .
C45 N7 C46A 115(3) . .
C47A N7 C46A 136(3) . .
C45 N7 C47B 132(4) . .
C46B N7 C47B 96(4) . .
C54 N10 C55 129(5) . .
C54 N10 C56 121(4) . .
C55 N10 C56 110(4) . .
C57 N11 C59 128(3) . .
C57 N11 C58 123(3) . .
C59 N11 C58 109(3) . .
O2 C1 O1 127(2) . .
O2 C1 C2 116(2) . .
O1 C1 C2 118(2) . .
C3 C2 C7 119(2) . .
C3 C2 C1 119.8(19) . .
C7 C2 C1 121(2) . .
C2 C3 C4 119(2) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 121(2) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 117.5(19) . .
C6 C5 C8 126.3(18) . .
C4 C5 C8 116.0(19) . .
O3 C6 C7 117(2) . .
O3 C6 C5 123.5(19) . .
C7 C6 C5 119.2(19) . .
C6 C7 C2 123(2) . .
C6 C7 H7 118.3 . .
C2 C7 H7 118.3 . .
N1 C8 C5 123(2) . .
N1 C8 H8 118.7 . .
C5 C8 H8 118.7 . .
N1 C9 C10 114.1(18) . .
N1 C9 C14 105.8(17) . .
C10 C9 C14 111.3(19) . .
N1 C9 H9 108.5 . .
C10 C9 H9 108.5 . .
C14 C9 H9 108.5 . .
C9 C10 C11 108.3(19) . .
C9 C10 H10A 110.0 . .
C11 C10 H10A 110.0 . .
C9 C10 H10B 110.0 . .
C11 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
C10 C11 C12 110(2) . .
C10 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C13 C12 C11 110(2) . .
C13 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
C13 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C12 C13 C14 109.7(18) . .
C12 C13 H13A 109.7 . .
C14 C13 H13A 109.7 . .
C12 C13 H13B 109.7 . .
C14 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
N2 C14 C13 117.4(18) . .
N2 C14 C9 106.7(17) . .
C13 C14 C9 109.1(17) . .
N2 C14 H14 107.8 . .
C13 C14 H14 107.8 . .
C9 C14 H14 107.8 . .
N2 C15 C16 121.3(19) . .
N2 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C17 C16 C21 117(2) . .
C17 C16 C15 125.3(19) . .
C21 C16 C15 117.3(19) . .
C16 C17 O4 122.9(19) . .
C16 C17 C18 122.4(18) . .
O4 C17 C18 114.5(17) . .
C19 C18 C17 114.9(17) . .
C19 C18 H18 122.6 . .
C17 C18 H18 122.6 . .
C5AA C19 C18 123.3(17) . .
C5AA C19 C22 120.1(18) . .
C18 C19 C22 116.0(17) . .
C19 C5AA C21 119.9(19) . .
C19 C5AA H5AA 120.1 . .
C21 C5AA H5AA 120.1 . .
C5AA C21 C16 122(2) . .
C5AA C21 H21 119.1 . .
C16 C21 H21 119.1 . .
O5 C22 O6 119.8(17) . .
O5 C22 C19 120.3(18) . .
O6 C22 C19 119.7(17) . .
O7 C23 O8 123(2) . .
O7 C23 C24 117(2) . .
O8 C23 C24 120(2) . .
C25 C24 C29 119(2) . .
C25 C24 C23 122(2) . .
C29 C24 C23 119(2) . .
C24 C25 C26 126(2) . .
C24 C25 H25 117.2 . .
C26 C25 H25 117.2 . .
O9 C26 C25 121(2) . .
O9 C26 C27 123.2(19) . .
C25 C26 C27 115.5(19) . .
C30 C27 C28 114.3(19) . .
C30 C27 C26 125(2) . .
C28 C27 C26 120.9(19) . .
C29 C28 C27 118(2) . .
C29 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
C28 C29 C24 121(2) . .
C28 C29 H29 119.6 . .
C24 C29 H29 119.6 . .
N3 C30 C27 123.3(19) . .
N3 C30 H30 118.3 . .
C27 C30 H30 118.3 . .
C32 C31 N3 112.6(16) . .
C32 C31 C36 110.7(17) . .
N3 C31 C36 104.5(14) . .
C32 C31 H31 109.6 . .
N3 C31 H31 109.6 . .
C36 C31 H31 109.6 . .
C31 C32 C33 107.0(18) . .
C31 C32 H32A 110.3 . .
C33 C32 H32A 110.3 . .
C31 C32 H32B 110.3 . .
C33 C32 H32B 110.3 . .
H32A C32 H32B 108.6 . .
C34 C33 C32 114(2) . .
C34 C33 H33A 108.9 . .
C32 C33 H33A 108.9 . .
C34 C33 H33B 108.9 . .
C32 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 108.3(19) . .
C35 C34 H34A 110.0 . .
C33 C34 H34A 110.0 . .
C35 C34 H34B 110.0 . .
C33 C34 H34B 110.0 . .
H34A C34 H34B 108.4 . .
C34 C35 C36 110.7(19) . .
C34 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
N4 C36 C35 118.5(16) . .
N4 C36 C31 104.8(14) . .
C35 C36 C31 106.9(16) . .
N4 C36 H36 108.8 . .
C35 C36 H36 108.8 . .
C31 C36 H36 108.8 . .
N4 C37 C38 124(2) . .
N4 C37 H37 118.0 . .
C38 C37 H37 118.0 . .
C43 C38 C39 119(2) . .
C43 C38 C37 122(2) . .
C39 C38 C37 118(2) . .
C40 C39 C38 124(3) . .
C40 C39 H39 118.1 . .
C38 C39 H39 118.1 . .
C39 C40 C41 116(3) . .
C39 C40 H40 122.0 . .
C41 C40 H40 122.0 . .
C42 C41 C40 119(2) . .
C42 C41 C44 123(2) . .
C40 C41 C44 117(2) . .
C41 C42 C43 122(2) . .
C41 C42 H42 118.9 . .
C43 C42 H42 118.9 . .
O10 C43 C38 124(2) . .
O10 C43 C42 117(2) . .
C38 C43 C42 118(2) . .
O12 C44 O11 122(2) . .
O12 C44 C41 124(3) . .
O11 C44 C41 114(2) . .
O19 C45 N7 124(3) . .
O23 C54 N10 129(3) . .
N11 C57 O24 134(4) . .
C51A O21A Sm2 127(4) . .
C60A O25A Sm1 136(4) . .
N9A N9A C51A 139(3) 2_756 .
N9A N9A C53A 68(5) 2_756 .
C51A N9A C53A 121(6) . .
N9A N9A C52A 65(5) 2_756 .
C51A N9A C52A 113(5) . .
C53A N9A C52A 124(6) . .
N9A N9A C53A 56(4) 2_756 2_756
C51A N9A C53A 134(6) . 2_756
C53A N9A C53A 104(7) . 2_756
C52A N9A C53A 22(4) . 2_756
N9A N9A C52A 61(4) 2_756 2_756
C51A N9A C52A 111(5) . 2_756
C53A N9A C52A 22(4) . 2_756
C52A N9A C52A 126(4) . 2_756
C53A N9A C52A 111(6) 2_756 2_756
C61A N12A C60A 76(5) . .
C61A N12A C62A 134(8) . .
C60A N12A C62A 139(7) . .
C61A N12A C61A 40(6) . 2_757
C60A N12A C61A 112(6) . 2_757
C62A N12A C61A 107(6) . 2_757
C61A N12A N12A 64(5) . 2_757
C60A N12A N12A 92(6) . 2_757
C62A N12A N12A 124(7) . 2_757
C61A N12A N12A 48(4) 2_757 2_757
O21A C51A N9A 123(5) . .
C53A C52A N9A 84(10) 2_756 .
C53A C52A N9A 64(10) 2_756 2_756
N9A C52A N9A 54(4) . 2_756
C52A C53A N9A 94(10) 2_756 .
C52A C53A N9A 73(10) 2_756 2_756
N9A C53A N9A 56(5) . 2_756
O25A C60A N12A 120(6) . .
C61A C61A N12A 85(7) 2_757 .
C61A C61A N12A 55(5) 2_757 2_757
N12A C61A N12A 69(6) . 2_757
C0AA O21B Sm2 146(3) . .
C60B O25B Sm1 137(3) . .
C60B N12B C61B 140(5) . .
C60B N12B C62B 89(4) . .
C61B N12B C62B 66(4) . .
C52B N9B C0AA 62(9) . .
C52B N9B C53B 153(10) . .
C0AA N9B C53B 144(9) . .
O25B C60B N12B 144(5) . .
C48 N8 C50 113(6) . .
C48 N8 C49 120(6) . .
C50 N8 C49 127(6) . .
N8 C48 O20 115(6) . .
N9B C0AA O21B 160(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.339(16) .
Sm1 O7 2.36(2) .
Sm1 O12 2.361(14) 2_756
Sm1 O24 2.37(2) .
Sm1 O2 2.423(18) 2_757
Sm1 O25A 2.43(4) .
Sm1 O23 2.46(2) .
Sm1 O25B 2.50(3) .
Sm1 O26A 2.55(4) .
Sm2 O8 2.27(2) .
Sm2 O11 2.334(19) 2_756
Sm2 O1 2.339(14) 2_757
Sm2 O20 2.389(19) .
Sm2 O19 2.39(2) .
Sm2 O5 2.442(16) .
Sm2 O22A 2.50(5) .
Sm2 O21B 2.53(4) .
Sm2 O21A 2.53(3) .
Mn1 O4 1.874(15) .
Mn1 O3 1.892(15) .
Mn1 N2 1.984(18) .
Mn1 N1 2.008(17) .
Mn1 O16 2.34(2) .
Mn1 Cl1 2.583(9) .
Mn2 O10 1.880(17) .
Mn2 O9 1.900(18) .
Mn2 N4 1.981(17) .
Mn2 N3 2.020(17) .
Mn2 O13 2.38(3) .
Mn2 Cl2 2.594(8) .
O1 C1 1.25(3) .
O1 Sm2 2.339(14) 2_757
O2 C1 1.22(3) .
O2 Sm1 2.423(17) 2_757
O3 C6 1.32(2) .
O4 C17 1.38(2) .
O5 C22 1.25(2) .
O6 C22 1.33(2) .
O7 C23 1.23(3) .
O8 C23 1.26(3) .
O9 C26 1.27(3) .
O10 C43 1.34(3) .
O11 C44 1.34(4) .
O11 Sm2 2.334(19) 2_756
O12 C44 1.25(3) .
O12 Sm1 2.361(14) 2_756
O13 N5 0.89(3) .
O14B N5 1.51(5) .
O16 N6 1.26(3) .
O17 N6 1.18(3) .
O18 N6 1.31(3) .
O19 C45 1.23(3) .
O20 C48 1.47(9) .
O23 C54 1.18(4) .
O24 C57 1.28(4) .
N1 C8 1.30(2) .
N1 C9 1.48(3) .
N2 C15 1.28(3) .
N2 C14 1.46(3) .
N3 C30 1.30(2) .
N3 C31 1.52(2) .
N4 C37 1.28(3) .
N4 C36 1.46(2) .
N5 O15B 1.22(8) .
N5 O14A 1.49(13) .
N7 C45 1.29(3) .
N7 C47A 1.39(4) .
N7 C46B 1.47(5) .
N7 C46A 1.49(6) .
N7 C47B 1.90(11) .
N10 C54 1.28(5) .
N10 C55 1.46(7) .
N10 C56 1.50(6) .
N11 C57 1.25(5) .
N11 C59 1.38(5) .
N11 C58 1.49(4) .
C1 C2 1.52(3) .
C2 C3 1.38(3) .
C2 C7 1.39(3) .
C3 C4 1.41(3) .
C3 H3 0.9500 .
C4 C5 1.43(3) .
C4 H4 0.9500 .
C5 C6 1.41(3) .
C5 C8 1.44(3) .
C6 C7 1.37(3) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.52(3) .
C9 C14 1.55(3) .
C9 H9 1.0000 .
C10 C11 1.56(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.56(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.53(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.54(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14 1.0000 .
C15 C16 1.46(3) .
C15 H15 0.9500 .
C16 C17 1.38(3) .
C16 C21 1.40(3) .
C17 C18 1.44(3) .
C18 C19 1.40(3) .
C18 H18 0.9500 .
C19 C5AA 1.34(3) .
C19 C22 1.48(2) .
C5AA C21 1.36(3) .
C5AA H5AA 0.9500 .
C21 H21 0.9500 .
C23 C24 1.53(3) .
C24 C25 1.37(3) .
C24 C29 1.41(4) .
C25 C26 1.38(3) .
C25 H25 0.9500 .
C26 C27 1.45(3) .
C27 C30 1.44(3) .
C27 C28 1.44(3) .
C28 C29 1.41(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.47(3) .
C31 C36 1.56(2) .
C31 H31 1.0000 .
C32 C33 1.54(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.51(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.47(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.54(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36 1.0000 .
C37 C38 1.47(3) .
C37 H37 0.9500 .
C38 C43 1.36(4) .
C38 C39 1.39(3) .
C39 C40 1.35(4) .
C39 H39 0.9500 .
C40 C41 1.46(4) .
C40 H40 0.9500 .
C41 C42 1.35(3) .
C41 C44 1.47(3) .
C42 C43 1.40(3) .
C42 H42 0.9500 .
O21A C51A 1.09(6) .
O25A C60A 1.19(6) .
N9A N9A 1.41(10) 2_756
N9A C51A 1.42(7) .
N9A C53A 1.43(10) .
N9A C52A 1.53(9) .
N9A C53A 1.59(10) 2_756
N9A C52A 1.59(9) 2_756
N12A C61A 1.30(10) .
N12A C60A 1.31(8) .
N12A C62A 1.31(9) .
N12A C61A 1.58(10) 2_757
N12A N12A 1.64(13) 2_757
C52A C53A 0.60(10) 2_756
C52A N9A 1.59(9) 2_756
C53A C52A 0.60(10) 2_756
C53A N9A 1.59(10) 2_756
C61A C61A 1.01(14) 2_757
C61A N12A 1.58(10) 2_757
O21B C0AA 2.36(8) .
O25B C60B 1.23(3) .
N12B C60B 1.27(3) .
N12B C61B 1.43(3) .
N12B C62B 2.49(13) .
C52B N9B 0.89(11) .
N9B C0AA 1.58(12) .
N9B C53B 1.61(14) .
O26B O26B 1.33(9) 2_757
O22B O22B 1.2(2) 2_756
N8 C48 1.33(9) .
N8 C50 1.41(9) .
N8 C49 1.54(9) .
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
O4 Mn1 O3 C6 178(2) . .
N1 Mn1 O3 C6 -7(2) . .
O16 Mn1 O3 C6 -89(2) . .
Cl1 Mn1 O3 C6 83.0(19) . .
O3 Mn1 O4 C17 -153.3(18) . .
N2 Mn1 O4 C17 34.0(19) . .
O16 Mn1 O4 C17 123.7(18) . .
Cl1 Mn1 O4 C17 -56.6(18) . .
O9 Mn2 O10 C43 -138(2) . .
N4 Mn2 O10 C43 37(2) . .
N3 Mn2 O10 C43 -4(6) . .
O13 Mn2 O10 C43 -48(2) . .
Cl2 Mn2 O10 C43 127(2) . .
Mn2 O13 N5 O15B -52(7) . .
Mn2 O13 N5 O14A 96(9) . .
Mn2 O13 N5 O14B 162(3) . .
Mn1 O16 N6 O17 166(2) . .
Mn1 O16 N6 O18 -14(4) . .
Sm1 O2 C1 O1 -18(4) 2_757 .
Sm1 O2 C1 C2 159.7(18) 2_757 .
Sm2 O1 C1 O2 -2(4) 2_757 .
Sm2 O1 C1 C2 -179.9(17) 2_757 .
O2 C1 C2 C3 163(2) . .
O1 C1 C2 C3 -19(4) . .
O2 C1 C2 C7 -19(3) . .
O1 C1 C2 C7 159(2) . .
C7 C2 C3 C4 2(4) . .
C1 C2 C3 C4 -179(2) . .
C2 C3 C4 C5 0(4) . .
C3 C4 C5 C6 -3(4) . .
C3 C4 C5 C8 -180(2) . .
Mn1 O3 C6 C7 -174.3(16) . .
Mn1 O3 C6 C5 6(3) . .
C4 C5 C6 O3 -177(2) . .
C8 C5 C6 O3 -1(4) . .
C4 C5 C6 C7 3(3) . .
C8 C5 C6 C7 179(2) . .
O3 C6 C7 C2 180(2) . .
C5 C6 C7 C2 -1(4) . .
C3 C2 C7 C6 -2(4) . .
C1 C2 C7 C6 179(2) . .
C9 N1 C8 C5 -175(2) . .
Mn1 N1 C8 C5 -2(3) . .
C6 C5 C8 N1 -1(4) . .
C4 C5 C8 N1 175(2) . .
C8 N1 C9 C10 -31(3) . .
Mn1 N1 C9 C10 155.4(18) . .
C8 N1 C9 C14 -153(2) . .
Mn1 N1 C9 C14 33(2) . .
N1 C9 C10 C11 -179(2) . .
C14 C9 C10 C11 -59(3) . .
C9 C10 C11 C12 58(3) . .
C10 C11 C12 C13 -59(3) . .
C11 C12 C13 C14 59(3) . .
C15 N2 C14 C13 -10(4) . .
Mn1 N2 C14 C13 165.1(17) . .
C15 N2 C14 C9 -132(2) . .
Mn1 N2 C14 C9 42(2) . .
C12 C13 C14 N2 179(2) . .
C12 C13 C14 C9 -60(3) . .
N1 C9 C14 N2 -47(2) . .
C10 C9 C14 N2 -172(2) . .
N1 C9 C14 C13 -175.1(18) . .
C10 C9 C14 C13 61(3) . .
C14 N2 C15 C16 -173(2) . .
Mn1 N2 C15 C16 13(3) . .
N2 C15 C16 C17 8(3) . .
N2 C15 C16 C21 -178(2) . .
C21 C16 C17 O4 -176(2) . .
C15 C16 C17 O4 -2(3) . .
C21 C16 C17 C18 -2(3) . .
C15 C16 C17 C18 171(2) . .
Mn1 O4 C17 C16 -25(3) . .
Mn1 O4 C17 C18 160.5(15) . .
C16 C17 C18 C19 7(3) . .
O4 C17 C18 C19 -178.7(18) . .
C17 C18 C19 C5AA -6(3) . .
C17 C18 C19 C22 -177.3(18) . .
C18 C19 C5AA C21 1(3) . .
C22 C19 C5AA C21 171(2) . .
C19 C5AA C21 C16 5(4) . .
C17 C16 C21 C5AA -4(4) . .
C15 C16 C21 C5AA -178(2) . .
Sm2 O5 C22 O6 -3(3) . .
Sm2 O5 C22 C19 -177.8(15) . .
C5AA C19 C22 O5 13(3) . .
C18 C19 C22 O5 -175.9(19) . .
C5AA C19 C22 O6 -162(2) . .
C18 C19 C22 O6 9(3) . .
Sm1 O7 C23 O8 2(3) . .
Sm1 O7 C23 C24 177.8(16) . .
O7 C23 C24 C25 174(2) . .
O8 C23 C24 C25 -10(4) . .
O7 C23 C24 C29 -5(4) . .
O8 C23 C24 C29 171(2) . .
C29 C24 C25 C26 -6(4) . .
C23 C24 C25 C26 175(2) . .
Mn2 O9 C26 C25 -177.3(16) . .
Mn2 O9 C26 C27 -2(3) . .
C24 C25 C26 O9 -178(2) . .
C24 C25 C26 C27 6(3) . .
O9 C26 C27 C30 1(3) . .
C25 C26 C27 C30 177(2) . .
O9 C26 C27 C28 -177(2) . .
C25 C26 C27 C28 -1(3) . .
C30 C27 C28 C29 178(2) . .
C26 C27 C28 C29 -3(3) . .
C27 C28 C29 C24 3(3) . .
C25 C24 C29 C28 1(4) . .
C23 C24 C29 C28 -180(2) . .
C31 N3 C30 C27 -170.3(18) . .
Mn2 N3 C30 C27 5(3) . .
C28 C27 C30 N3 175(2) . .
C26 C27 C30 N3 -3(3) . .
C30 N3 C31 C32 -34(3) . .
Mn2 N3 C31 C32 150.7(16) . .
C30 N3 C31 C36 -153.8(18) . .
Mn2 N3 C31 C36 30.4(17) . .
N3 C31 C32 C33 -176.1(18) . .
C36 C31 C32 C33 -59(2) . .
C31 C32 C33 C34 58(3) . .
C32 C33 C34 C35 -58(3) . .
C33 C34 C35 C36 59(3) . .
C37 N4 C36 C35 -8(3) . .
Mn2 N4 C36 C35 168.8(15) . .
C37 N4 C36 C31 -127(2) . .
Mn2 N4 C36 C31 49.7(18) . .
C34 C35 C36 N4 -179.2(19) . .
C34 C35 C36 C31 -61(2) . .
C32 C31 C36 N4 -171.2(17) . .
N3 C31 C36 N4 -49.7(19) . .
C32 C31 C36 C35 62(2) . .
N3 C31 C36 C35 -176.3(16) . .
C36 N4 C37 C38 -179(2) . .
Mn2 N4 C37 C38 4(4) . .
N4 C37 C38 C43 11(4) . .
N4 C37 C38 C39 -166(3) . .
C43 C38 C39 C40 -3(5) . .
C37 C38 C39 C40 174(3) . .
C38 C39 C40 C41 10(5) . .
C39 C40 C41 C42 -8(4) . .
C39 C40 C41 C44 178(3) . .
C40 C41 C42 C43 0(4) . .
C44 C41 C42 C43 173(2) . .
Mn2 O10 C43 C38 -34(4) . .
Mn2 O10 C43 C42 153.0(18) . .
C39 C38 C43 O10 -178(3) . .
C37 C38 C43 O10 5(4) . .
C39 C38 C43 C42 -6(4) . .
C37 C38 C43 C42 177(2) . .
C41 C42 C43 O10 -179(2) . .
C41 C42 C43 C38 8(4) . .
Sm1 O12 C44 O11 0(4) 2_756 .
Sm1 O12 C44 C41 -173.1(16) 2_756 .
Sm2 O11 C44 O12 26(4) 2_756 .
Sm2 O11 C44 C41 -161.0(18) 2_756 .
C42 C41 C44 O12 -170(2) . .
C40 C41 C44 O12 3(4) . .
C42 C41 C44 O11 16(3) . .
C40 C41 C44 O11 -170(2) . .
C47A N7 C45 O19 14(4) . .
C46B N7 C45 O19 176(3) . .
C46A N7 C45 O19 -165(3) . .
C47B N7 C45 O19 -6(6) . .
Sm1 O23 C54 N10 -93(6) . .
C55 N10 C54 O23 -7(8) . .
C56 N10 C54 O23 173(4) . .
C59 N11 C57 O24 179(4) . .
C58 N11 C57 O24 2(6) . .
Sm1 O24 C57 N11 -69(10) . .
Sm2 O21A C51A N9A -173(4) . .
N9A N9A C51A O21A -107(10) 2_756 .
C53A N9A C51A O21A 161(6) . .
C52A N9A C51A O21A -29(8) . .
C53A N9A C51A O21A -21(10) 2_756 .
C52A N9A C51A O21A -177(5) 2_756 .
N9A N9A C52A C53A -61(12) 2_756 2_756
C51A N9A C52A C53A 164(13) . 2_756
C53A N9A C52A C53A -27(15) . 2_756
C52A N9A C52A C53A -54(16) 2_756 2_756
C51A N9A C52A N9A -135(3) . 2_756
C53A N9A C52A N9A 35(8) . 2_756
C53A N9A C52A N9A 61(12) 2_756 2_756
C52A N9A C52A N9A 8(8) 2_756 2_756
N9A N9A C53A C52A -67(13) 2_756 2_756
C51A N9A C53A C52A 68(15) . 2_756
C52A N9A C53A C52A -101(13) . 2_756
C53A N9A C53A C52A -111(16) 2_756 2_756
C51A N9A C53A N9A 135(5) . 2_756
C52A N9A C53A N9A -34(7) . 2_756
C53A N9A C53A N9A -44(6) 2_756 2_756
C52A N9A C53A N9A 67(13) 2_756 2_756
Sm1 O25A C60A N12A 179(4) . .
C61A N12A C60A O25A -145(7) . .
C62A N12A C60A O25A -1(14) . .
C61A N12A C60A O25A -163(6) 2_757 .
N12A N12A C60A O25A 153(5) 2_757 .
C60A N12A C61A C61A -154(9) . 2_757
C62A N12A C61A C61A 59(13) . 2_757
N12A N12A C61A C61A -54(8) 2_757 2_757
C60A N12A C61A N12A -100(5) . 2_757
C62A N12A C61A N12A 113(11) . 2_757
C61A N12A C61A N12A 54(8) 2_757 2_757
Sm1 O25B C60B N12B -137(7) . .
C61B N12B C60B O25B 176(7) . .
C62B N12B C60B O25B -134(8) . .
C50 N8 C48 O20 160(5) . .
C49 N8 C48 O20 -20(9) . .
Sm2 O20 C48 N8 -143(4) . .
C52B N9B C0AA O21B 45(21) . .
C53B N9B C0AA O21B -143(15) . .
