#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303326.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_4303326
loop_
_publ_author_name
'Chandan Mukherjee'
'Anja Stammler'
'Hartmut Bögge'
'Thorsten Glaser'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
Trinuclear C3-Symmetric Extension of Jacobsen's Catalyst: Synthesis,
Characterization, and Catalytic Properties of a Chiral Trinuclear
MnIII Triplesalen Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9476
_journal_page_last               9484
_journal_paper_doi               10.1021/ic901325y
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C78 H114 Cl3 N6 O9 Mn3 , C81 H126 N6 O12 Mn3 ,3(Cl-) , 7.5 (C H4 O)'
_chemical_formula_sum            'C166.5 H270 Cl6 Mn6 N12 O28.5'
_chemical_formula_weight         3438.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.5033(15)
_cell_length_b                   22.5033(15)
_cell_length_c                   24.384(2)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.25
_cell_volume                     10693.7(13)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53910
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             3666
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12514
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1230P)²+1.5899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                9072
_reflns_number_total             12514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901325y_si_002.cif
_cod_data_source_block           gl1745
_cod_original_cell_volume        10693.7(14)
_cod_original_formula_sum        'C166.50 H270 Cl6 Mn6 N12 O28.50'
_cod_database_code               4303326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.52152(4) 0.13004(4) 0.20734(4) 0.0259(2) Uani 1 1 d . . .
Cl1 Cl 0.51423(9) 0.17201(9) 0.29876(8) 0.0450(4) Uani 1 1 d . . .
O11 O 0.54444(19) 0.21250(19) 0.17173(18) 0.0288(10) Uani 1 1 d . . .
O12 O 0.42679(19) 0.0926(2) 0.19362(18) 0.0340(11) Uani 1 1 d . . .
O41 O 0.5242(3) 0.0796(3) 0.1193(2) 0.0497(13) Uani 1 1 d . . .
N11 N 0.6214(2) 0.1544(2) 0.2067(2) 0.0259(10) Uani 1 1 d . . .
N12 N 0.5054(3) 0.0409(2) 0.2356(2) 0.0311(12) Uani 1 1 d . . .
C1 C 0.6037(3) 0.2707(3) 0.1734(2) 0.0226(13) Uani 1 1 d . . .
C2 C 0.6666(3) 0.2701(3) 0.1743(2) 0.0244(13) Uani 1 1 d . . .
C11 C 0.6669(3) 0.2044(3) 0.1777(3) 0.0238(13) Uani 1 1 d . . .
C12 C 0.7203(3) 0.1986(3) 0.1441(3) 0.0364(16) Uani 1 1 d . . .
H12A H 0.7035 0.1503 0.1353 0.055 Uiso 1 1 calc R . .
H12B H 0.7629 0.2169 0.1652 0.055 Uiso 1 1 calc R . .
H12C H 0.7289 0.2249 0.1101 0.055 Uiso 1 1 calc R . .
C13 C 0.6280(3) 0.0926(3) 0.2195(3) 0.0282(14) Uani 1 1 d . . .
H13A H 0.6220 0.0665 0.1848 0.034 Uiso 1 1 calc R . .
C14 C 0.6959(3) 0.1083(3) 0.2462(3) 0.0364(16) Uani 1 1 d . . .
H14A H 0.7028 0.1343 0.2806 0.044 Uiso 1 1 calc R . .
H14B H 0.7345 0.1367 0.2211 0.044 Uiso 1 1 calc R . .
C15 C 0.6948(4) 0.0406(4) 0.2587(3) 0.0439(18) Uani 1 1 d . . .
H15A H 0.6909 0.0162 0.2239 0.053 Uiso 1 1 calc R . .
H15B H 0.7386 0.0510 0.2764 0.053 Uiso 1 1 calc R . .
C16 C 0.6363(4) -0.0047(4) 0.2955(3) 0.0403(16) Uani 1 1 d . . .
H16A H 0.6360 -0.0484 0.3013 0.048 Uiso 1 1 calc R . .
H16B H 0.6428 0.0179 0.3316 0.048 Uiso 1 1 calc R . .
C17 C 0.5687(3) -0.0197(3) 0.2719(3) 0.0373(16) Uani 1 1 d . . .
H17A H 0.5316 -0.0468 0.2985 0.045 Uiso 1 1 calc R . .
H17B H 0.5594 -0.0472 0.2380 0.045 Uiso 1 1 calc R . .
C18 C 0.5697(3) 0.0474(3) 0.2588(3) 0.0318(14) Uani 1 1 d . . .
H18A H 0.5789 0.0732 0.2941 0.038 Uiso 1 1 calc R . .
C19 C 0.4485(3) -0.0158(3) 0.2360(3) 0.0320(14) Uani 1 1 d . . .
H19A H 0.4487 -0.0550 0.2501 0.038 Uiso 1 1 calc R . .
C41 C 0.5333(6) 0.1110(5) 0.0690(4) 0.086(3) Uani 1 1 d . . .
H41J H 0.5341 0.0810 0.0402 0.129 Uiso 1 1 calc R . .
H41K H 0.5768 0.1546 0.0688 0.129 Uiso 1 1 calc R . .
H41L H 0.4954 0.1198 0.0621 0.129 Uiso 1 1 calc R . .
C101 C 0.3743(3) 0.0283(3) 0.1959(3) 0.0333(15) Uani 1 1 d . . .
C102 C 0.3834(3) -0.0249(3) 0.2165(3) 0.0336(15) Uani 1 1 d . . .
C103 C 0.3266(3) -0.0932(3) 0.2201(3) 0.0353(16) Uani 1 1 d . . .
H10A H 0.3334 -0.1284 0.2349 0.042 Uiso 1 1 calc R . .
C104 C 0.2633(3) -0.1088(3) 0.2027(3) 0.0374(15) Uani 1 1 d . . .
C105 C 0.2556(3) -0.0546(4) 0.1824(3) 0.0421(17) Uani 1 1 d . . .
H10B H 0.2113 -0.0650 0.1704 0.051 Uiso 1 1 calc R . .
C106 C 0.3092(3) 0.0142(3) 0.1785(3) 0.0357(15) Uani 1 1 d . . .
C110 C 0.2958(3) 0.0691(4) 0.1565(4) 0.049(2) Uani 1 1 d . . .
C111 C 0.2222(4) 0.0433(4) 0.1377(5) 0.077(3) Uani 1 1 d . . .
H11A H 0.2103 0.0087 0.1089 0.116 Uiso 1 1 calc R . .
H11B H 0.2182 0.0817 0.1232 0.116 Uiso 1 1 calc R . .
H11C H 0.1909 0.0227 0.1688 0.116 Uiso 1 1 calc R . .
C112 C 0.3126(4) 0.1239(4) 0.2014(4) 0.058(2) Uani 1 1 d . . .
H11G H 0.2833 0.1023 0.2334 0.087 Uiso 1 1 calc R . .
H11H H 0.3041 0.1597 0.1871 0.087 Uiso 1 1 calc R . .
H11I H 0.3609 0.1444 0.2120 0.087 Uiso 1 1 calc R . .
C113 C 0.3418(4) 0.1043(4) 0.1065(3) 0.055(2) Uani 1 1 d . . .
H11D H 0.3311 0.0704 0.0774 0.083 Uiso 1 1 calc R . .
H11E H 0.3901 0.1242 0.1171 0.083 Uiso 1 1 calc R . .
H11F H 0.3337 0.1407 0.0932 0.083 Uiso 1 1 calc R . .
C120 C 0.1998(3) -0.1812(3) 0.2035(4) 0.0491(19) Uani 1 1 d . . .
C121 C 0.2165(4) -0.2322(4) 0.2314(4) 0.065(3) Uani 1 1 d . . .
H12G H 0.1754 -0.2779 0.2318 0.097 Uiso 1 1 calc R . .
H12H H 0.2317 -0.2173 0.2691 0.097 Uiso 1 1 calc R . .
H12I H 0.2531 -0.2341 0.2111 0.097 Uiso 1 1 calc R . .
C122 C 0.1741(5) -0.2028(5) 0.1454(4) 0.079(3) Uani 1 1 d . . .
H12J H 0.1335 -0.2488 0.1458 0.119 Uiso 1 1 calc R . .
H12K H 0.2101 -0.2032 0.1232 0.119 Uiso 1 1 calc R . .
H12L H 0.1618 -0.1702 0.1296 0.119 Uiso 1 1 calc R . .
C123 C 0.1433(4) -0.1801(4) 0.2366(5) 0.072(3) Uani 1 1 d . . .
H12D H 0.1027 -0.2261 0.2370 0.107 Uiso 1 1 calc R . .
H12E H 0.1314 -0.1478 0.2198 0.107 Uiso 1 1 calc R . .
H12F H 0.1592 -0.1656 0.2742 0.107 Uiso 1 1 calc R . .
Mn2 Mn 0.52494(4) 0.39663(4) 0.45102(4) 0.0260(2) Uani 1 1 d . . .
O21 O 0.54429(19) 0.33147(19) 0.48271(18) 0.0284(9) Uani 1 1 d . . .
O22 O 0.42902(19) 0.3358(2) 0.4443(2) 0.0329(10) Uani 1 1 d . . .
O42 O 0.5480(2) 0.3747(2) 0.36855(18) 0.0374(11) Uani 1 1 d . . .
O43 O 0.5013(2) 0.4229(2) 0.5362(2) 0.0440(12) Uani 1 1 d . . .
N21 N 0.6238(2) 0.4726(2) 0.4603(2) 0.0273(11) Uani 1 1 d . . .
N22 N 0.5136(2) 0.4730(2) 0.4245(2) 0.0272(11) Uani 1 1 d . . .
C3 C 0.6039(3) 0.3339(3) 0.4852(2) 0.0241(13) Uani 1 1 d . . .
C4 C 0.6662(3) 0.3961(3) 0.4856(3) 0.0252(13) Uani 1 1 d . . .
C21 C 0.6688(3) 0.4634(3) 0.4874(3) 0.0256(13) Uani 1 1 d . . .
C22 C 0.7214(3) 0.5182(3) 0.5241(3) 0.0343(15) Uani 1 1 d . . .
H22A H 0.7023 0.5450 0.5400 0.051 Uiso 1 1 calc R . .
H22B H 0.7624 0.5485 0.5026 0.051 Uiso 1 1 calc R . .
H22C H 0.7338 0.4967 0.5535 0.051 Uiso 1 1 calc R . .
C23 C 0.6329(3) 0.5426(3) 0.4514(3) 0.0335(14) Uani 1 1 d . . .
H23A H 0.6226 0.5595 0.4860 0.040 Uiso 1 1 calc R . .
C24 C 0.7036(3) 0.5956(3) 0.4299(3) 0.0415(18) Uani 1 1 d . . .
H24A H 0.7147 0.5774 0.3969 0.050 Uiso 1 1 calc R . .
H24B H 0.7387 0.6048 0.4582 0.050 Uiso 1 1 calc R . .
C25 C 0.7046(4) 0.6629(3) 0.4153(4) 0.057(2) Uani 1 1 d . . .
H25A H 0.6965 0.6825 0.4490 0.069 Uiso 1 1 calc R . .
H25B H 0.7505 0.6966 0.4009 0.069 Uiso 1 1 calc R . .
C26 C 0.6499(4) 0.6510(4) 0.3725(4) 0.054(2) Uani 1 1 d . . .
H26A H 0.6508 0.6946 0.3648 0.064 Uiso 1 1 calc R . .
H26B H 0.6594 0.6343 0.3379 0.064 Uiso 1 1 calc R . .
C27 C 0.5808(4) 0.5989(3) 0.3942(3) 0.0434(18) Uani 1 1 d . . .
H27A H 0.5450 0.5901 0.3666 0.052 Uiso 1 1 calc R . .
H27B H 0.5704 0.6167 0.4279 0.052 Uiso 1 1 calc R . .
C28 C 0.5805(3) 0.5326(3) 0.4070(3) 0.0326(15) Uani 1 1 d . . .
H28A H 0.5947 0.5186 0.3728 0.039 Uiso 1 1 calc R . .
C29 C 0.4571(3) 0.4743(3) 0.4259(3) 0.0334(15) Uani 1 1 d . . .
H29A H 0.4597 0.5169 0.4179 0.040 Uiso 1 1 calc R . .
C42 C 0.5426(4) 0.3117(3) 0.3524(3) 0.0467(18) Uani 1 1 d . . .
H42A H 0.5553 0.3142 0.3137 0.070 Uiso 1 1 calc R . .
H42B H 0.4952 0.2745 0.3576 0.070 Uiso 1 1 calc R . .
H42C H 0.5734 0.3028 0.3749 0.070 Uiso 1 1 calc R . .
C43 C 0.4490(5) 0.3748(4) 0.5718(4) 0.064(2) Uani 1 1 d . . .
H43A H 0.4478 0.3981 0.6053 0.096 Uiso 1 1 calc R . .
H43B H 0.4587 0.3381 0.5812 0.096 Uiso 1 1 calc R . .
H43C H 0.4044 0.3550 0.5532 0.096 Uiso 1 1 calc R . .
C201 C 0.3776(3) 0.3493(3) 0.4451(3) 0.0330(14) Uani 1 1 d . . .
C202 C 0.3911(3) 0.4178(3) 0.4381(3) 0.0332(15) Uani 1 1 d . . .
C203 C 0.3363(3) 0.4324(4) 0.4385(3) 0.0385(16) Uani 1 1 d . . .
H20A H 0.3462 0.4785 0.4341 0.046 Uiso 1 1 calc R . .
C204 C 0.2689(3) 0.3807(3) 0.4452(3) 0.0381(15) Uani 1 1 d . . .
C205 C 0.2589(3) 0.3154(4) 0.4501(3) 0.0408(15) Uani 1 1 d . . .
H20B H 0.2129 0.2793 0.4544 0.049 Uiso 1 1 calc R . .
C206 C 0.3088(3) 0.2973(3) 0.4493(3) 0.0421(16) Uani 1 1 d . . .
C210 C 0.2895(3) 0.2205(4) 0.4507(4) 0.053(2) Uani 1 1 d . . .
C211 C 0.2110(4) 0.1732(4) 0.4497(6) 0.089(4) Uani 1 1 d . . .
H21G H 0.1908 0.1825 0.4819 0.134 Uiso 1 1 calc R . .
H21H H 0.2000 0.1252 0.4505 0.134 Uiso 1 1 calc R . .
H21I H 0.1923 0.1816 0.4163 0.134 Uiso 1 1 calc R . .
C212 C 0.3179(4) 0.2072(4) 0.5019(4) 0.058(2) Uani 1 1 d . . .
H21A H 0.2990 0.2183 0.5340 0.087 Uiso 1 1 calc R . .
H21B H 0.3680 0.2359 0.5019 0.087 Uiso 1 1 calc R . .
H21C H 0.3052 0.1588 0.5032 0.087 Uiso 1 1 calc R . .
C213 C 0.3171(5) 0.2028(4) 0.3982(4) 0.060(2) Uani 1 1 d . . .
H21D H 0.2983 0.2130 0.3656 0.090 Uiso 1 1 calc R . .
H21E H 0.3029 0.1539 0.3985 0.090 Uiso 1 1 calc R . .
H21F H 0.3673 0.2302 0.3975 0.090 Uiso 1 1 calc R . .
C220 C 0.2122(3) 0.3986(4) 0.4461(3) 0.0455(17) Uani 1 1 d . . .
C221 C 0.2277(5) 0.4545(5) 0.4892(4) 0.070(3) Uani 1 1 d . . .
H22J H 0.2726 0.4948 0.4816 0.104 Uiso 1 1 calc R . .
H22K H 0.2283 0.4368 0.5258 0.104 Uiso 1 1 calc R . .
H22L H 0.1922 0.4675 0.4877 0.104 Uiso 1 1 calc R . .
C222 C 0.2092(5) 0.4284(6) 0.3897(4) 0.076(3) Uani 1 1 d . . .
H22G H 0.2537 0.4692 0.3819 0.114 Uiso 1 1 calc R . .
H22H H 0.1734 0.4410 0.3903 0.114 Uiso 1 1 calc R . .
H22I H 0.1988 0.3938 0.3612 0.114 Uiso 1 1 calc R . .
C223 C 0.1414(4) 0.3355(5) 0.4590(4) 0.069(3) Uani 1 1 d . . .
H22D H 0.1064 0.3493 0.4594 0.103 Uiso 1 1 calc R . .
H22E H 0.1430 0.3169 0.4950 0.103 Uiso 1 1 calc R . .
H22F H 0.1300 0.3003 0.4309 0.103 Uiso 1 1 calc R . .
Cl2 Cl 0.40928(10) 0.45862(12) 0.11126(10) 0.0695(7) Uani 1 1 d . . .
O1M O 0.4022(5) 0.5700(5) 0.1793(5) 0.135(3) Uiso 1 1 d . . .
C1M C 0.3958(8) 0.6138(9) 0.1391(7) 0.147(6) Uiso 1 1 d . . .
H1M1 H 0.3863 0.6467 0.1577 0.221 Uiso 1 1 calc R . .
H1M2 H 0.3581 0.5857 0.1139 0.221 Uiso 1 1 calc R . .
H1M3 H 0.4387 0.6387 0.1183 0.221 Uiso 1 1 calc R . .
O2M O 0.4160(17) 0.6106(16) 0.3904(12) 0.221(13) Uiso 0.50 1 d PD . .
C2M C 0.4041(14) 0.5936(14) 0.3298(11) 0.113(8) Uiso 0.50 1 d PD . .
H2M1 H 0.3888 0.6228 0.3123 0.169 Uiso 0.50 1 calc PR . .
H2M2 H 0.3689 0.5453 0.3252 0.169 Uiso 0.50 1 calc PR . .
H2M3 H 0.4470 0.6018 0.3128 0.169 Uiso 0.50 1 calc PR . .
O3M O 0.0763(12) -0.0647(12) 0.2646(11) 0.168(9) Uiso 0.50 1 d PD . .
C3M C 0.0143(14) -0.1079(14) 0.2251(11) 0.129(10) Uiso 0.50 1 d PD . .
H3M1 H 0.0123 -0.1514 0.2165 0.194 Uiso 0.50 1 calc PR . .
H3M2 H 0.0202 -0.0822 0.1912 0.194 Uiso 0.50 1 calc PR . .
H3M3 H -0.0285 -0.1173 0.2431 0.194 Uiso 0.50 1 calc PR . .
O4M O -0.0409(10) -0.3614(10) 0.0604(8) 0.124(6) Uiso 0.50 1 d P . .
C4M C -0.0143(11) -0.2876(10) 0.0805(9) 0.080(6) Uiso 0.50 1 d P . .
H4M1 H -0.0527 -0.2831 0.0944 0.120 Uiso 0.50 1 calc PR . .
H4M2 H 0.0077 -0.2555 0.0500 0.120 Uiso 0.50 1 calc PR . .
H4M3 H 0.0192 -0.2770 0.1099 0.120 Uiso 0.50 1 calc PR . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mn1 O12 92.88(17) . . ?
O11 Mn1 N12 171.0(2) . . ?
O12 Mn1 N12 90.9(2) . . ?
O11 Mn1 N11 90.57(18) . . ?
O12 Mn1 N11 165.7(2) . . ?
N12 Mn1 N11 83.9(2) . . ?
O11 Mn1 O41 89.66(18) . . ?
O12 Mn1 O41 85.49(18) . . ?
N12 Mn1 O41 82.5(2) . . ?
N11 Mn1 O41 80.6(2) . . ?
O11 Mn1 Cl1 94.48(14) . . ?
O12 Mn1 Cl1 93.15(15) . . ?
N12 Mn1 Cl1 93.46(16) . . ?
N11 Mn1 Cl1 100.43(16) . . ?
O41 Mn1 Cl1 175.71(13) . . ?
O11 Mn1 Mn2 73.82(13) . . ?
O12 Mn1 Mn2 92.82(14) . . ?
N12 Mn1 Mn2 114.16(16) . . ?
N11 Mn1 Mn2 101.47(14) . . ?
O41 Mn1 Mn2 163.30(12) . . ?
Cl1 Mn1 Mn2 20.70(4) . . ?
O11 Mn1 Mn2 44.41(13) . 2_665 ?
O12 Mn1 Mn2 90.18(13) . 2_665 ?
N12 Mn1 Mn2 143.80(16) . 2_665 ?
N11 Mn1 Mn2 101.94(13) . 2_665 ?
O41 Mn1 Mn2 133.62(12) . 2_665 ?
Cl1 Mn1 Mn2 50.36(4) . 2_665 ?
Mn2 Mn1 Mn2 29.684(6) . 2_665 ?
O11 Mn1 Mn1 27.63(13) . 2_665 ?
O12 Mn1 Mn1 98.49(12) . 2_665 ?
N12 Mn1 Mn1 158.85(16) . 2_665 ?
N11 Mn1 Mn1 90.99(12) . 2_665 ?
O41 Mn1 Mn1 116.98(12) . 2_665 ?
Cl1 Mn1 Mn1 67.24(5) . 2_665 ?
Mn2 Mn1 Mn1 46.801(9) . 2_665 ?
Mn2 Mn1 Mn1 18.990(3) 2_665 2_665 ?
C1 O11 Mn1 127.5(4) . . ?
C101 O12 Mn1 131.7(4) . . ?
C41 O41 Mn1 125.1(5) . . ?
C11 N11 C13 121.4(5) . . ?
C11 N11 Mn1 121.8(4) . . ?
C13 N11 Mn1 110.9(3) . . ?
C19 N12 C18 122.1(5) . . ?
C19 N12 Mn1 126.9(5) . . ?
C18 N12 Mn1 110.9(4) . . ?
O11 C1 C2 118.9(5) . 3_665 ?
O11 C1 C2 120.4(5) . . ?
C2 C1 C2 120.7(5) 3_665 . ?
C1 C2 C1 119.3(5) 2_655 . ?
C1 C2 C11 120.0(5) 2_655 . ?
C1 C2 C11 120.7(5) . . ?
N11 C11 C2 120.3(5) . . ?
N11 C11 C12 122.6(5) . . ?
C2 C11 C12 117.1(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 C14 115.2(5) . . ?
N11 C13 C18 107.3(5) . . ?
C14 C13 C18 108.2(5) . . ?
N11 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
C18 C13 H13A 108.7 . . ?
C13 C14 C15 109.6(5) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 111.5(6) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.9(6) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 110.2(5) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
N12 C18 C17 116.6(5) . . ?
N12 C18 C13 107.1(5) . . ?
C17 C18 C13 111.8(5) . . ?
N12 C18 H18A 107.0 . . ?
C17 C18 H18A 107.0 . . ?
C13 C18 H18A 107.0 . . ?
N12 C19 C102 125.0(6) . . ?
N12 C19 H19A 117.5 . . ?
C102 C19 H19A 117.5 . . ?
O41 C41 H41J 109.5 . . ?
O41 C41 H41K 109.5 . . ?
H41J C41 H41K 109.5 . . ?
O41 C41 H41L 109.5 . . ?
H41J C41 H41L 109.5 . . ?
H41K C41 H41L 109.5 . . ?
O12 C101 C106 119.4(6) . . ?
O12 C101 C102 120.8(5) . . ?
C106 C101 C102 119.8(5) . . ?
C101 C102 C103 120.4(6) . . ?
C101 C102 C19 124.2(5) . . ?
C103 C102 C19 115.4(6) . . ?
C104 C103 C102 121.4(6) . . ?
C104 C103 H10A 119.3 . . ?
C102 C103 H10A 119.3 . . ?
C103 C104 C105 117.0(5) . . ?
C103 C104 C120 124.8(6) . . ?
C105 C104 C120 118.2(6) . . ?
C104 C105 C106 124.6(6) . . ?
C104 C105 H10B 117.7 . . ?
C106 C105 H10B 117.7 . . ?
C101 C106 C105 116.8(6) . . ?
C101 C106 C110 122.4(5) . . ?
C105 C106 C110 120.8(6) . . ?
C106 C110 C111 114.6(6) . . ?
C106 C110 C113 110.1(6) . . ?
C111 C110 C113 106.3(7) . . ?
C106 C110 C112 109.5(7) . . ?
C111 C110 C112 107.6(7) . . ?
C113 C110 C112 108.5(6) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C110 C113 H11D 109.5 . . ?
C110 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C110 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C123 C120 C122 108.2(8) . . ?
C123 C120 C104 109.3(6) . . ?
C122 C120 C104 109.3(6) . . ?
C123 C120 C121 107.4(7) . . ?
C122 C120 C121 111.9(7) . . ?
C104 C120 C121 110.7(6) . . ?
C120 C121 H12G 109.5 . . ?
C120 C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C120 C121 H12I 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C120 C122 H12J 109.5 . . ?
C120 C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C120 C122 H12L 109.5 . . ?
H12J C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C120 C123 H12D 109.5 . . ?
C120 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C120 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
O21 Mn2 O22 95.52(17) . . ?
O21 Mn2 N22 172.7(2) . . ?
O22 Mn2 N22 90.19(19) . . ?
O21 Mn2 N21 91.57(18) . . ?
O22 Mn2 N21 171.48(18) . . ?
N22 Mn2 N21 82.39(19) . . ?
O21 Mn2 O42 91.60(18) . . ?
O22 Mn2 O42 94.02(19) . . ?
N22 Mn2 O42 92.51(19) . . ?
N21 Mn2 O42 90.5(2) . . ?
O21 Mn2 O43 90.14(18) . . ?
O22 Mn2 O43 86.42(19) . . ?
N22 Mn2 O43 85.7(2) . . ?
N21 Mn2 O43 88.8(2) . . ?
O42 Mn2 O43 178.15(17) . . ?
O21 Mn2 Mn1 70.09(13) . . ?
O22 Mn2 Mn1 79.83(14) . . ?
N22 Mn2 Mn1 115.54(15) . . ?
N21 Mn2 Mn1 107.12(14) . . ?
O42 Mn2 Mn1 27.29(12) . . ?
O43 Mn2 Mn1 154.46(12) . . ?
C3 O21 Mn2 127.7(4) . . ?
C201 O22 Mn2 129.6(4) . . ?
C42 O42 Mn2 124.6(4) . . ?
C43 O43 Mn2 124.3(5) . . ?
C21 N21 C23 122.0(5) . . ?
C21 N21 Mn2 122.1(4) . . ?
C23 N21 Mn2 112.6(3) . . ?
C29 N22 C28 123.4(5) . . ?
C29 N22 Mn2 125.0(4) . . ?
C28 N22 Mn2 111.4(3) . . ?
O21 C3 C4 122.0(5) . . ?
O21 C3 C4 117.9(5) . 2_655 ?
C4 C3 C4 120.0(5) . 2_655 ?
C3 C4 C3 120.0(5) . 3_665 ?
C3 C4 C21 121.9(5) . . ?
C3 C4 C21 118.0(5) 3_665 . ?
N21 C21 C4 120.4(5) . . ?
N21 C21 C22 121.6(5) . . ?
C4 C21 C22 117.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N21 C23 C24 114.4(5) . . ?
N21 C23 C28 105.0(5) . . ?
C24 C23 C28 107.3(6) . . ?
N21 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
C28 C23 H23A 110.0 . . ?
C23 C24 C25 110.2(5) . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 111.6(6) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 109.0(7) . . ?
C27 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 C28 109.4(6) . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
N22 C28 C27 116.6(5) . . ?
N22 C28 C23 106.7(5) . . ?
C27 C28 C23 112.1(5) . . ?
N22 C28 H28A 107.0 . . ?
C27 C28 H28A 107.0 . . ?
C23 C28 H28A 107.0 . . ?
N22 C29 C202 125.9(6) . . ?
N22 C29 H29A 117.0 . . ?
C202 C29 H29A 117.0 . . ?
O42 C42 H42A 109.5 . . ?
O42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O42 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O43 C43 H43A 109.5 . . ?
O43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O43 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O22 C201 C206 122.2(6) . . ?
O22 C201 C202 120.3(5) . . ?
C206 C201 C202 117.4(5) . . ?
C29 C202 C203 115.6(6) . . ?
C29 C202 C201 123.6(5) . . ?
C203 C202 C201 120.6(6) . . ?
C204 C203 C202 121.1(6) . . ?
C204 C203 H20A 119.5 . . ?
C202 C203 H20A 119.5 . . ?
C205 C204 C203 115.8(6) . . ?
C205 C204 C220 124.9(6) . . ?
C203 C204 C220 119.4(6) . . ?
C206 C205 C204 126.5(6) . . ?
C206 C205 H20B 116.7 . . ?
C204 C205 H20B 116.7 . . ?
C205 C206 C201 118.6(6) . . ?
C205 C206 C210 121.0(6) . . ?
C201 C206 C210 120.4(6) . . ?
C212 C210 C211 109.3(8) . . ?
C212 C210 C206 109.2(7) . . ?
C211 C210 C206 110.7(6) . . ?
C212 C210 C213 111.6(6) . . ?
C211 C210 C213 106.0(8) . . ?
C206 C210 C213 110.0(7) . . ?
C210 C211 H21G 109.5 . . ?
C210 C211 H21H 109.5 . . ?
H21G C211 H21H 109.5 . . ?
C210 C211 H21I 109.5 . . ?
H21G C211 H21I 109.5 . . ?
H21H C211 H21I 109.5 . . ?
C210 C212 H21A 109.5 . . ?
C210 C212 H21B 109.5 . . ?
H21A C212 H21B 109.5 . . ?
C210 C212 H21C 109.5 . . ?
H21A C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C210 C213 H21D 109.5 . . ?
C210 C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C210 C213 H21F 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C204 C220 C221 110.5(6) . . ?
C204 C220 C223 112.1(6) . . ?
C221 C220 C223 108.6(7) . . ?
C204 C220 C222 109.1(6) . . ?
C221 C220 C222 107.1(7) . . ?
C223 C220 C222 109.3(7) . . ?
C220 C221 H22J 109.5 . . ?
C220 C221 H22K 109.5 . . ?
H22J C221 H22K 109.5 . . ?
C220 C221 H22L 109.5 . . ?
H22J C221 H22L 109.5 . . ?
H22K C221 H22L 109.5 . . ?
C220 C222 H22G 109.5 . . ?
C220 C222 H22H 109.5 . . ?
H22G C222 H22H 109.5 . . ?
C220 C222 H22I 109.5 . . ?
H22G C222 H22I 109.5 . . ?
H22H C222 H22I 109.5 . . ?
C220 C223 H22D 109.5 . . ?
C220 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C220 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
O3M C3M H3M1 109.5 . . ?
O3M C3M H3M2 109.5 . . ?
H3M1 C3M H3M2 109.5 . . ?
O3M C3M H3M3 109.5 . . ?
H3M1 C3M H3M3 109.5 . . ?
H3M2 C3M H3M3 109.5 . . ?
O4M C4M H4M1 109.5 . . ?
O4M C4M H4M2 109.5 . . ?
H4M1 C4M H4M2 109.5 . . ?
O4M C4M H4M3 109.5 . . ?
H4M1 C4M H4M3 109.5 . . ?
H4M2 C4M H4M3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O11 1.872(4) . ?
Mn1 O12 1.889(4) . ?
Mn1 N12 1.974(5) . ?
Mn1 N11 2.030(4) . ?
Mn1 O41 2.444(5) . ?
Mn1 Cl1 2.458(2) . ?
Mn1 Mn2 8.4165(14) . ?
Mn1 Mn2 22.4046(18) 2_665 ?
Mn1 Mn1 25.391(2) 2_665 ?
O11 C1 1.323(6) . ?
O12 C101 1.335(7) . ?
O41 C41 1.379(11) . ?
N11 C11 1.290(8) . ?
N11 C13 1.502(7) . ?
N12 C19 1.279(8) . ?
N12 C18 1.493(8) . ?
C1 C2 1.413(8) 3_665 ?
C1 C2 1.423(8) . ?
C2 C1 1.413(8) 2_655 ?
C2 C11 1.482(8) . ?
C11 C12 1.512(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.531(8) . ?
C13 C18 1.530(9) . ?
C13 H13A 1.0000 . ?
C14 C15 1.540(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.496(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.497(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.532(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 1.0000 . ?
C19 C102 1.453(9) . ?
C19 H19A 0.9500 . ?
C41 H41J 0.9800 . ?
C41 H41K 0.9800 . ?
C41 H41L 0.9800 . ?
C101 C106 1.402(9) . ?
C101 C102 1.404(9) . ?
C102 C103 1.428(8) . ?
C103 C104 1.354(9) . ?
C103 H10A 0.9500 . ?
C104 C105 1.406(10) . ?
C104 C120 1.539(8) . ?
C105 C106 1.411(9) . ?
C105 H10B 0.9500 . ?
C106 C110 1.509(10) . ?
C110 C111 1.526(10) . ?
C110 C113 1.538(11) . ?
C110 C112 1.547(11) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C120 C123 1.517(12) . ?
C120 C122 1.515(13) . ?
C120 C121 1.534(12) . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C122 H12L 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
Mn2 O21 1.891(4) . ?
Mn2 O22 1.899(4) . ?
Mn2 N22 1.968(5) . ?
Mn2 N21 2.031(5) . ?
Mn2 O42 2.194(4) . ?
Mn2 O43 2.295(5) . ?
O21 C3 1.318(6) . ?
O22 C201 1.334(7) . ?
O42 C42 1.416(8) . ?
O43 C43 1.427(9) . ?
N21 C21 1.309(7) . ?
N21 C23 1.498(7) . ?
N22 C29 1.288(8) . ?
N22 C28 1.493(8) . ?
C3 C4 1.400(8) . ?
C3 C4 1.435(8) 2_655 ?
C4 C3 1.435(8) 3_665 ?
C4 C21 1.487(8) . ?
C21 C22 1.504(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.526(9) . ?
C23 C28 1.531(9) . ?
C23 H23A 1.0000 . ?
C24 C25 1.545(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.532(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.500(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.522(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 1.0000 . ?
C29 C202 1.423(9) . ?
C29 H29A 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C201 C206 1.403(9) . ?
C201 C202 1.426(9) . ?
C202 C203 1.426(8) . ?
C203 C204 1.385(9) . ?
C203 H20A 0.9500 . ?
C204 C205 1.374(10) . ?
C204 C220 1.518(9) . ?
C205 C206 1.374(9) . ?
C205 H20B 0.9500 . ?
C206 C210 1.557(10) . ?
C210 C212 1.499(12) . ?
C210 C211 1.541(10) . ?
C210 C213 1.558(13) . ?
C211 H21G 0.9800 . ?
C211 H21H 0.9800 . ?
C211 H21I 0.9800 . ?
C212 H21A 0.9800 . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C220 C221 1.540(11) . ?
C220 C223 1.546(11) . ?
C220 C222 1.546(12) . ?
C221 H22J 0.9800 . ?
C221 H22K 0.9800 . ?
C221 H22L 0.9800 . ?
C222 H22G 0.9800 . ?
C222 H22H 0.9800 . ?
C222 H22I 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
O1M C1M 1.447(18) . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.515(18) . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
O3M C3M 1.569(18) . ?
C3M H3M1 0.9800 . ?
C3M H3M2 0.9800 . ?
C3M H3M3 0.9800 . ?
O4M C4M 1.54(3) . ?
C4M H4M1 0.9800 . ?
C4M H4M2 0.9800 . ?
C4M H4M3 0.9800 . ?
