#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314937.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_4314937
loop_
_publ_author_name
'Graham T. Sazama'
'Theodore A. Betley'
_publ_contact_author_address
;Department of Chemistry and Chemical Biology
Harvard University
Mallinckrodt 306E
12 Oxford Street
Cambridge, MA 02139
;
_publ_contact_author_email       betley@chemistry.harvard.edu
_publ_contact_author_name        'Theodore A. Betley'
_publ_contact_author_phone       617-496-9944
_publ_section_title
;
 Ligand-Centered Redox Activity: Redox Properties of 3d Transition Metal
 Ions Ligated by the Weak-Field Tris(pyrrolyl)ethane Trianion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2512
_journal_page_last               2524
_journal_paper_doi               10.1021/ic100028y
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C62 H79 Li Mn N4 O4'
_chemical_formula_weight         1006.17
_chemical_name_common            '[(tpe)Mn(py)][Li(thf)4]'
_chemical_properties_physical
'air-sensitive, moisture-sensitive, oxygen-sensitive, paramagnetic'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.5460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6178(9)
_cell_length_b                   16.7236(8)
_cell_length_c                   38.7477(18)
_cell_measurement_reflns_used    15424
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.24
_cell_volume                     11776.3(10)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'SMART V5.625 (Bruker AXS, 2001a)'
_computing_data_reduction
; 
SAINT V7.34A (Bruker AXS, 2006), SADABS (Bruker AXS, 2004) 
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex I CCD'
_diffrn_measurement_method       'omega scans 0.3%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            53543
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.9016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4312
_exptl_crystal_recrystallization_method 'diethyl ether and tetrahydrofuran'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_platon_squeeze_details          ' '
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         12398
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+5.3310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                9762
_reflns_number_total             12398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100028y_si_002_4.cif
_cod_data_source_block           gts006
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4314937
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.283744(15) 0.113654(16) 0.101783(7) 0.03967(10) Uani 1 1 d . . .
C1 C 0.35646(13) -0.02216(14) 0.20436(6) 0.0559(5) Uani 1 1 d . . .
H1A H 0.4103 -0.0241 0.2109 0.084 Uiso 1 1 calc R . .
H1B H 0.3369 -0.0767 0.2014 0.084 Uiso 1 1 calc R . .
H1C H 0.3376 0.0049 0.2230 0.084 Uiso 1 1 calc R . .
C2 C 0.33241(11) 0.02362(12) 0.16969(5) 0.0442(4) Uani 1 1 d . . .
N1 N 0.34755(9) 0.16336(9) 0.14726(4) 0.0420(3) Uani 1 1 d . . .
C10 C 0.36421(10) 0.10873(11) 0.17441(5) 0.0429(4) Uani 1 1 d . . .
C11 C 0.41275(11) 0.14264(14) 0.20276(5) 0.0516(5) Uani 1 1 d . . .
H11 H 0.4327 0.1179 0.2248 0.062 Uiso 1 1 calc R . .
C12 C 0.42686(12) 0.22091(14) 0.19255(6) 0.0554(5) Uani 1 1 d . . .
H12 H 0.4583 0.2590 0.2065 0.066 Uiso 1 1 calc R . .
C13 C 0.38627(11) 0.23192(12) 0.15846(5) 0.0464(4) Uani 1 1 d . . .
C14 C 0.38001(11) 0.30395(12) 0.13547(6) 0.0496(5) Uani 1 1 d . . .
C15 C 0.44227(13) 0.33799(14) 0.12618(7) 0.0611(6) Uani 1 1 d . . .
C16 C 0.43524(15) 0.40691(16) 0.10562(8) 0.0697(7) Uani 1 1 d . . .
H16 H 0.4779 0.4291 0.0996 0.084 Uiso 1 1 calc R . .
C17 C 0.36845(15) 0.44406(15) 0.09369(7) 0.0675(6) Uani 1 1 d . . .
C18 C 0.30705(14) 0.41012(14) 0.10263(6) 0.0574(5) Uani 1 1 d . . .
H18 H 0.2605 0.4349 0.0945 0.069 Uiso 1 1 calc R . .
C19 C 0.31090(11) 0.34126(12) 0.12304(5) 0.0481(5) Uani 1 1 d . . .
C151 C 0.51843(14) 0.30107(19) 0.13820(9) 0.0842(9) Uani 1 1 d . . .
H15A H 0.5515 0.3231 0.1241 0.126 Uiso 1 1 calc R . .
H15B H 0.5151 0.2430 0.1350 0.126 Uiso 1 1 calc R . .
H15C H 0.5377 0.3134 0.1632 0.126 Uiso 1 1 calc R . .
C171 C 0.3625(2) 0.51958(18) 0.07128(10) 0.0984(11) Uani 1 1 d . . .
H17A H 0.3120 0.5400 0.0670 0.148 Uiso 1 1 calc R . .
H17B H 0.3753 0.5072 0.0486 0.148 Uiso 1 1 calc R . .
H17C H 0.3964 0.5602 0.0838 0.148 Uiso 1 1 calc R . .
C191 C 0.24235(12) 0.31088(13) 0.13355(6) 0.0540(5) Uani 1 1 d . . .
H19A H 0.2468 0.3188 0.1590 0.081 Uiso 1 1 calc R . .
H19B H 0.2362 0.2538 0.1280 0.081 Uiso 1 1 calc R . .
H19C H 0.1995 0.3403 0.1205 0.081 Uiso 1 1 calc R . .
N2 N 0.35106(9) 0.01329(10) 0.10721(4) 0.0446(4) Uani 1 1 d . . .
C20 C 0.36307(11) -0.01832(11) 0.14075(5) 0.0442(4) Uani 1 1 d . . .
C21 C 0.40715(12) -0.08534(13) 0.14236(6) 0.0540(5) Uani 1 1 d . . .
H21 H 0.4237 -0.1185 0.1624 0.065 Uiso 1 1 calc R . .
C22 C 0.42286(13) -0.09506(13) 0.10876(6) 0.0585(6) Uani 1 1 d . . .
H22 H 0.4519 -0.1362 0.1018 0.070 Uiso 1 1 calc R . .
C23 C 0.38826(11) -0.03393(12) 0.08794(6) 0.0488(5) Uani 1 1 d . . .
C24 C 0.39376(11) -0.01016(13) 0.05169(6) 0.0509(5) Uani 1 1 d . . .
C25 C 0.43655(11) 0.05598(14) 0.04703(6) 0.0546(5) Uani 1 1 d . . .
C26 C 0.44192(13) 0.07833(17) 0.01290(7) 0.0653(6) Uani 1 1 d . . .
H26 H 0.4725 0.1222 0.0101 0.078 Uiso 1 1 calc R . .
C27 C 0.40438(14) 0.0388(2) -0.01670(6) 0.0732(8) Uani 1 1 d . . .
C28 C 0.36227(14) -0.02549(19) -0.01182(7) 0.0719(8) Uani 1 1 d . . .
H28 H 0.3363 -0.0535 -0.0320 0.086 Uiso 1 1 calc R . .
C29 C 0.35569(12) -0.05179(16) 0.02158(6) 0.0615(6) Uani 1 1 d . . .
C251 C 0.47790(15) 0.10327(16) 0.07833(7) 0.0700(7) Uani 1 1 d . . .
H25A H 0.5163 0.1352 0.0711 0.105 Uiso 1 1 calc R . .
H25B H 0.5006 0.0665 0.0973 0.105 Uiso 1 1 calc R . .
H25C H 0.4437 0.1388 0.0869 0.105 Uiso 1 1 calc R . .
C271 C 0.40994(18) 0.0670(3) -0.05322(8) 0.1028(13) Uani 1 1 d . . .
H27A H 0.3830 0.0301 -0.0711 0.154 Uiso 1 1 calc R . .
H27B H 0.4618 0.0685 -0.0548 0.154 Uiso 1 1 calc R . .
H27C H 0.3887 0.1207 -0.0574 0.154 Uiso 1 1 calc R . .
C291 C 0.30663(17) -0.12113(19) 0.02514(9) 0.0841(9) Uani 1 1 d . . .
H29A H 0.3355 -0.1627 0.0398 0.126 Uiso 1 1 calc R . .
H29B H 0.2854 -0.1429 0.0017 0.126 Uiso 1 1 calc R . .
H29C H 0.2670 -0.1030 0.0363 0.126 Uiso 1 1 calc R . .
N3 N 0.21200(9) 0.06312(9) 0.12959(4) 0.0441(4) Uani 1 1 d . . .
C30 C 0.24793(11) 0.02575(11) 0.15991(5) 0.0441(4) Uani 1 1 d . . .
C31 C 0.19675(13) -0.00582(13) 0.17732(6) 0.0555(5) Uani 1 1 d . . .
H31 H 0.2069 -0.0349 0.1989 0.067 Uiso 1 1 calc R . .
C32 C 0.12679(13) 0.01349(14) 0.15682(7) 0.0607(6) Uani 1 1 d . . .
H32 H 0.0807 0.0000 0.1620 0.073 Uiso 1 1 calc R . .
C33 C 0.13769(11) 0.05545(12) 0.12798(6) 0.0487(5) Uani 1 1 d . . .
C34 C 0.08374(11) 0.09036(12) 0.09760(6) 0.0509(5) Uani 1 1 d . . .
C35 C 0.07440(12) 0.05659(13) 0.06365(7) 0.0580(6) Uani 1 1 d . . .
C36 C 0.02610(14) 0.09183(15) 0.03522(7) 0.0687(7) Uani 1 1 d . . .
H36 H 0.0205 0.0687 0.0124 0.082 Uiso 1 1 calc R . .
C37 C -0.01408(14) 0.15978(14) 0.03925(8) 0.0726(7) Uani 1 1 d . . .
C38 C -0.00550(13) 0.19132(14) 0.07269(8) 0.0684(7) Uani 1 1 d . . .
H38 H -0.0336 0.2370 0.0760 0.082 Uiso 1 1 calc R . .
C39 C 0.04301(12) 0.15880(13) 0.10203(7) 0.0578(5) Uani 1 1 d . . .
C351 C 0.11573(15) -0.01800(14) 0.05767(8) 0.0712(7) Uani 1 1 d . . .
H35A H 0.0982 -0.0633 0.0696 0.107 Uiso 1 1 calc R . .
H35B H 0.1685 -0.0101 0.0672 0.107 Uiso 1 1 calc R . .
H35C H 0.1073 -0.0290 0.0323 0.107 Uiso 1 1 calc R . .
C371 C -0.0659(2) 0.19718(19) 0.00749(10) 0.1051(12) Uani 1 1 d . . .
H37A H -0.1163 0.1788 0.0066 0.158 Uiso 1 1 calc R . .
H37B H -0.0509 0.1813 -0.0142 0.158 Uiso 1 1 calc R . .
H37C H -0.0640 0.2556 0.0097 0.158 Uiso 1 1 calc R . .
C391 C 0.05140(16) 0.19798(16) 0.13782(8) 0.0744(7) Uani 1 1 d . . .
H39A H 0.0261 0.1657 0.1527 0.112 Uiso 1 1 calc R . .
H39B H 0.0297 0.2516 0.1349 0.112 Uiso 1 1 calc R . .
H39C H 0.1038 0.2020 0.1491 0.112 Uiso 1 1 calc R . .
N4 N 0.23268(9) 0.15844(10) 0.05038(4) 0.0479(4) Uani 1 1 d . . .
C40 C 0.25082(13) 0.12686(17) 0.02179(6) 0.0648(6) Uani 1 1 d . . .
H40 H 0.2911 0.0907 0.0251 0.078 Uiso 1 1 calc R . .
C41 C 0.21437(16) 0.1439(2) -0.01213(7) 0.0799(8) Uani 1 1 d . . .
H41 H 0.2293 0.1198 -0.0316 0.096 Uiso 1 1 calc R . .
C42 C 0.15704(16) 0.1952(2) -0.01755(7) 0.0799(8) Uani 1 1 d . . .
H42 H 0.1310 0.2079 -0.0408 0.096 Uiso 1 1 calc R . .
C43 C 0.13756(17) 0.2283(2) 0.01119(9) 0.0880(9) Uani 1 1 d . . .
H43 H 0.0976 0.2649 0.0082 0.106 Uiso 1 1 calc R . .
C44 C 0.17619(15) 0.20847(15) 0.04466(7) 0.0697(7) Uani 1 1 d . . .
H44 H 0.1616 0.2317 0.0644 0.084 Uiso 1 1 calc R . .
Li1 Li 0.2625(4) 0.1324(3) 0.32096(14) 0.0913(16) Uani 1 1 d D . .
O4A O 0.3487(4) 0.0679(5) 0.3310(3) 0.1137(14) Uani 0.747(14) 1 d PD A 1
C62A C 0.3578(6) -0.0121(4) 0.3444(2) 0.0865(15) Uani 0.747(14) 1 d PD A 1
H62A H 0.3101 -0.0352 0.3467 0.104 Uiso 0.747(14) 1 calc PR A 1
H62B H 0.3924 -0.0138 0.3677 0.104 Uiso 0.747(14) 1 calc PR A 1
C63A C 0.3877(3) -0.0553(3) 0.3178(2) 0.0771(15) Uani 0.747(14) 1 d PD A 1
H63A H 0.3481 -0.0739 0.2981 0.093 Uiso 0.747(14) 1 calc PR A 1
H63B H 0.4177 -0.1017 0.3283 0.093 Uiso 0.747(14) 1 calc PR A 1
C64A C 0.4358(4) 0.0094(4) 0.30527(18) 0.0760(14) Uani 0.747(14) 1 d PD A 1
H64A H 0.4886 -0.0012 0.3151 0.091 Uiso 0.747(14) 1 calc PR A 1
H64B H 0.4272 0.0098 0.2791 0.091 Uiso 0.747(14) 1 calc PR A 1
C65A C 0.4148(5) 0.0834(4) 0.3178(2) 0.101(2) Uani 0.747(14) 1 d PD A 1
H65A H 0.4047 0.1232 0.2984 0.121 Uiso 0.747(14) 1 calc PR A 1
H65B H 0.4545 0.1042 0.3370 0.121 Uiso 0.747(14) 1 calc PR A 1
O4B O 0.3530(14) 0.0798(16) 0.3278(10) 0.1137(14) Uani 0.253(14) 1 d PD A 2
C62B C 0.353(2) 0.0100(13) 0.3483(8) 0.0865(15) Uani 0.253(14) 1 d PD A 2
H62C H 0.3023 -0.0089 0.3469 0.104 Uiso 0.253(14) 1 calc PR A 2
H62D H 0.3762 0.0211 0.3734 0.104 Uiso 0.253(14) 1 calc PR A 2
C63B C 0.3946(11) -0.0494(9) 0.3345(6) 0.0771(15) Uani 0.253(14) 1 d PD A 2
H63C H 0.3639 -0.0973 0.3269 0.093 Uiso 0.253(14) 1 calc PR A 2
H63D H 0.4382 -0.0657 0.3527 0.093 Uiso 0.253(14) 1 calc PR A 2
C64B C 0.4183(12) -0.0114(13) 0.3030(5) 0.0760(14) Uani 0.253(14) 1 d PD A 2
H64C H 0.4708 -0.0224 0.3038 0.091 Uiso 0.253(14) 1 calc PR A 2
H64D H 0.3884 -0.0321 0.2805 0.091 Uiso 0.253(14) 1 calc PR A 2
C65B C 0.4061(19) 0.0725(12) 0.3065(8) 0.101(2) Uani 0.253(14) 1 d PD A 2
H65C H 0.4525 0.0995 0.3180 0.121 Uiso 0.253(14) 1 calc PR A 2
H65D H 0.3876 0.0970 0.2830 0.121 Uiso 0.253(14) 1 calc PR A 2
O2A O 0.2503(4) 0.2009(3) 0.28017(16) 0.0776(13) Uani 0.600(8) 1 d PD A 1
C54A C 0.238(2) 0.1642(15) 0.2452(4) 0.108(2) Uani 0.600(8) 1 d PD A 1
H54A H 0.1890 0.1386 0.2392 0.130 Uiso 0.600(8) 1 calc PR A 1
H54B H 0.2760 0.1231 0.2445 0.130 Uiso 0.600(8) 1 calc PR A 1
C55A C 0.243(3) 0.230(2) 0.2204(4) 0.109(3) Uani 0.600(8) 1 d PD A 1
H55A H 0.2686 0.2118 0.2019 0.131 Uiso 0.600(8) 1 calc PR A 1
H55B H 0.1933 0.2491 0.2089 0.131 Uiso 0.600(8) 1 calc PR A 1
C56A C 0.2852(15) 0.2932(13) 0.2422(4) 0.131(3) Uani 0.600(8) 1 d PD A 1
H56A H 0.2616 0.3458 0.2359 0.157 Uiso 0.600(8) 1 calc PR A 1
H56B H 0.3359 0.2953 0.2382 0.157 Uiso 0.600(8) 1 calc PR A 1
C57A C 0.2866(6) 0.2743(4) 0.2798(3) 0.123(3) Uani 0.600(8) 1 d PD A 1
H57A H 0.3380 0.2703 0.2935 0.147 Uiso 0.600(8) 1 calc PR A 1
H57B H 0.2612 0.3166 0.2905 0.147 Uiso 0.600(8) 1 calc PR A 1
O2B O 0.2765(6) 0.1838(5) 0.2790(3) 0.0776(13) Uani 0.400(8) 1 d PD A 2
C54B C 0.235(3) 0.153(2) 0.2455(6) 0.108(2) Uani 0.400(8) 1 d PD A 2
H54C H 0.1842 0.1406 0.2471 0.130 Uiso 0.400(8) 1 calc PR A 2
H54D H 0.2585 0.1030 0.2393 0.130 Uiso 0.400(8) 1 calc PR A 2
C55B C 0.236(5) 0.215(3) 0.2185(6) 0.109(3) Uani 0.400(8) 1 d PD A 2
H55C H 0.1853 0.2277 0.2058 0.131 Uiso 0.400(8) 1 calc PR A 2
H55D H 0.2642 0.1960 0.2011 0.131 Uiso 0.400(8) 1 calc PR A 2
C56B C 0.272(2) 0.285(2) 0.2381(7) 0.131(3) Uani 0.400(8) 1 d PD A 2
H56C H 0.2344 0.3227 0.2431 0.157 Uiso 0.400(8) 1 calc PR A 2
H56D H 0.3027 0.3131 0.2241 0.157 Uiso 0.400(8) 1 calc PR A 2
C57B C 0.3181(10) 0.2543(7) 0.2717(4) 0.123(3) Uani 0.400(8) 1 d PD A 2
H57C H 0.3678 0.2392 0.2687 0.147 Uiso 0.400(8) 1 calc PR A 2
H57D H 0.3228 0.2944 0.2908 0.147 Uiso 0.400(8) 1 calc PR A 2
O1A O 0.2646(3) 0.1956(2) 0.36217(9) 0.0840(9) Uani 0.744(6) 1 d PD A 1
C50A C 0.3068(4) 0.1864(4) 0.39683(12) 0.0881(13) Uani 0.744(6) 1 d PD A 1
H50A H 0.3574 0.1689 0.3964 0.106 Uiso 0.744(6) 1 calc PR A 1
H50B H 0.2842 0.1460 0.4099 0.106 Uiso 0.744(6) 1 calc PR A 1
C51A C 0.3080(3) 0.2661(3) 0.41396(12) 0.0922(15) Uani 0.744(6) 1 d PD A 1
H51A H 0.3593 0.2851 0.4219 0.111 Uiso 0.744(6) 1 calc PR A 1
H51B H 0.2854 0.2628 0.4348 0.111 Uiso 0.744(6) 1 calc PR A 1
C52A C 0.2651(4) 0.3223(3) 0.38694(13) 0.0780(13) Uani 0.744(6) 1 d PD A 1
H52A H 0.2362 0.3604 0.3980 0.094 Uiso 0.744(6) 1 calc PR A 1
H52B H 0.2981 0.3526 0.3748 0.094 Uiso 0.744(6) 1 calc PR A 1
C53A C 0.2155(3) 0.2676(3) 0.36168(12) 0.0875(15) Uani 0.744(6) 1 d PD A 1
H53A H 0.2014 0.2913 0.3377 0.105 Uiso 0.744(6) 1 calc PR A 1
H53B H 0.1705 0.2540 0.3702 0.105 Uiso 0.744(6) 1 calc PR A 1
O1B O 0.2475(10) 0.2080(8) 0.3555(3) 0.0840(9) Uani 0.256(6) 1 d PD A 2
C50B C 0.3039(14) 0.1900(13) 0.3852(4) 0.0881(13) Uani 0.256(6) 1 d PD A 2
H50C H 0.3517 0.2126 0.3828 0.106 Uiso 0.256(6) 1 calc PR A 2
H50D H 0.3091 0.1316 0.3891 0.106 Uiso 0.256(6) 1 calc PR A 2
C51B C 0.2734(10) 0.2331(8) 0.4161(3) 0.0922(15) Uani 0.256(6) 1 d PD A 2
H51C H 0.2269 0.2092 0.4196 0.111 Uiso 0.256(6) 1 calc PR A 2
H51D H 0.3102 0.2339 0.4388 0.111 Uiso 0.256(6) 1 calc PR A 2
C52B C 0.2623(15) 0.3127(9) 0.3994(4) 0.0780(13) Uani 0.256(6) 1 d PD A 2
H52C H 0.3044 0.3485 0.4087 0.094 Uiso 0.256(6) 1 calc PR A 2
H52D H 0.2165 0.3378 0.4032 0.094 Uiso 0.256(6) 1 calc PR A 2
C53B C 0.2572(10) 0.2946(7) 0.3614(3) 0.0875(15) Uani 0.256(6) 1 d PD A 2
H53C H 0.2149 0.3235 0.3468 0.105 Uiso 0.256(6) 1 calc PR A 2
H53D H 0.3025 0.3125 0.3543 0.105 Uiso 0.256(6) 1 calc PR A 2
O3A O 0.1707(8) 0.0727(7) 0.3046(3) 0.0925(15) Uani 0.330(7) 1 d PD A 1
C58A C 0.120(2) 0.064(3) 0.3272(11) 0.134(4) Uani 0.330(7) 1 d PD A 1
H58A H 0.0988 0.1158 0.3315 0.161 Uiso 0.330(7) 1 calc PR A 1
H58B H 0.1452 0.0402 0.3501 0.161 Uiso 0.330(7) 1 calc PR A 1
C59A C 0.062(2) 0.008(4) 0.308(2) 0.174(4) Uani 0.330(7) 1 d PD A 1
H59A H 0.0380 -0.0212 0.3243 0.208 Uiso 0.330(7) 1 calc PR A 1
H59B H 0.0244 0.0376 0.2905 0.208 Uiso 0.330(7) 1 calc PR A 1
C60A C 0.1062(11) -0.0460(12) 0.2900(8) 0.143(3) Uani 0.330(7) 1 d PD A 1
H60A H 0.0746 -0.0758 0.2704 0.172 Uiso 0.330(7) 1 calc PR A 1
H60B H 0.1356 -0.0843 0.3069 0.172 Uiso 0.330(7) 1 calc PR A 1
C61A C 0.1542(7) 0.0131(6) 0.2768(3) 0.0901(14) Uani 0.330(7) 1 d PD A 1
H61A H 0.1997 -0.0126 0.2730 0.108 Uiso 0.330(7) 1 calc PR A 1
H61B H 0.1279 0.0375 0.2542 0.108 Uiso 0.330(7) 1 calc PR A 1
O3B O 0.1825(4) 0.0573(3) 0.31581(15) 0.0925(15) Uani 0.670(7) 1 d PD A 2
C58B C 0.1143(10) 0.0760(12) 0.3247(6) 0.134(4) Uani 0.670(7) 1 d PD A 2
H58C H 0.0980 0.1304 0.3164 0.161 Uiso 0.670(7) 1 calc PR A 2
H58D H 0.1189 0.0736 0.3506 0.161 Uiso 0.670(7) 1 calc PR A 2
C59B C 0.0612(12) 0.015(2) 0.3065(10) 0.174(4) Uani 0.670(7) 1 d PD A 2
H59C H 0.0520 -0.0257 0.3237 0.208 Uiso 0.670(7) 1 calc PR A 2
H59D H 0.0137 0.0403 0.2955 0.208 Uiso 0.670(7) 1 calc PR A 2
C60B C 0.0947(4) -0.0229(6) 0.2792(4) 0.143(3) Uani 0.670(7) 1 d PD A 2
H60C H 0.0813 0.0060 0.2564 0.172 Uiso 0.670(7) 1 calc PR A 2
H60D H 0.0801 -0.0797 0.2755 0.172 Uiso 0.670(7) 1 calc PR A 2
C61B C 0.1748(3) -0.0146(3) 0.29548(17) 0.0901(14) Uani 0.670(7) 1 d PD A 2
H61C H 0.1923 -0.0611 0.3108 0.108 Uiso 0.670(7) 1 calc PR A 2
H61D H 0.2038 -0.0114 0.2769 0.108 Uiso 0.670(7) 1 calc PR A 2
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'
Li Li -0.0003 0.0001 '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
N3 Mn1 N1 92.11(6) . . ?
N3 Mn1 N2 93.48(6) . . ?
N1 Mn1 N2 90.92(6) . . ?
N3 Mn1 N4 114.81(6) . . ?
N1 Mn1 N4 134.84(7) . . ?
N2 Mn1 N4 120.77(6) . . ?
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 . . ?
C1 C2 C20 109.24(16) . . ?
C1 C2 C30 108.51(16) . . ?
C20 C2 C30 110.73(16) . . ?
C1 C2 C10 109.13(17) . . ?
C20 C2 C10 108.40(16) . . ?
C30 C2 C10 110.80(15) . . ?
C13 N1 C10 107.26(16) . . ?
C13 N1 Mn1 140.16(13) . . ?
C10 N1 Mn1 112.08(12) . . ?
N1 C10 C11 109.55(18) . . ?
N1 C10 C2 120.42(16) . . ?
C11 C10 C2 129.98(18) . . ?
C10 C11 C12 106.71(18) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 H11 126.6 . . ?
C13 C12 C11 107.17(19) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N1 C13 C12 109.32(18) . . ?
N1 C13 C14 121.28(17) . . ?
C12 C13 C14 129.39(19) . . ?
C15 C14 C19 118.2(2) . . ?
C15 C14 C13 121.29(19) . . ?
C19 C14 C13 120.48(19) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 C151 118.5(2) . . ?
C14 C15 C151 121.4(2) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 117.7(2) . . ?
C16 C17 C171 120.9(3) . . ?
C18 C17 C171 121.4(3) . . ?
C17 C18 C19 122.6(2) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C14 119.3(2) . . ?
C18 C19 C191 119.35(19) . . ?
C14 C19 C191 121.25(19) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C19 C191 H19A 109.5 . . ?
C19 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C19 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C23 N2 C20 107.16(16) . . ?
C23 N2 Mn1 140.70(14) . . ?
C20 N2 Mn1 112.14(12) . . ?
N2 C20 C21 109.11(18) . . ?
N2 C20 C2 120.33(16) . . ?
C21 C20 C2 130.47(18) . . ?
C20 C21 C22 107.04(19) . . ?
C20 C21 H21 126.5 . . ?
C22 C21 H21 126.5 . . ?
C23 C22 C21 107.02(19) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C22 C23 N2 109.66(19) . . ?
C22 C23 C24 129.44(19) . . ?
N2 C23 C24 120.47(17) . . ?
C25 C24 C29 118.8(2) . . ?
C25 C24 C23 119.5(2) . . ?
C29 C24 C23 121.7(2) . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 C251 121.1(2) . . ?
C26 C25 C251 119.4(2) . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C28 C27 C26 117.7(2) . . ?
C28 C27 C271 122.1(3) . . ?
C26 C27 C271 120.2(3) . . ?
C27 C28 C29 122.9(2) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C24 118.8(3) . . ?
C28 C29 C291 120.4(2) . . ?
C24 C29 C291 120.8(2) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C30 N3 C33 107.15(16) . . ?
C30 N3 Mn1 112.49(12) . . ?
C33 N3 Mn1 140.35(14) . . ?
N3 C30 C31 109.38(18) . . ?
N3 C30 C2 120.33(16) . . ?
C31 C30 C2 130.28(18) . . ?
C30 C31 C32 106.72(19) . . ?
C30 C31 H31 126.6 . . ?
C32 C31 H31 126.6 . . ?
C33 C32 C31 107.13(19) . . ?
C33 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
C32 C33 N3 109.62(19) . . ?
C32 C33 C34 130.56(19) . . ?
N3 C33 C34 119.82(18) . . ?
C39 C34 C35 118.8(2) . . ?
C39 C34 C33 120.8(2) . . ?
C35 C34 C33 120.42(19) . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 C351 119.4(2) . . ?
C34 C35 C351 120.8(2) . . ?
C37 C36 C35 121.9(2) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C36 117.7(2) . . ?
C38 C37 C371 121.8(2) . . ?
C36 C37 C371 120.5(3) . . ?
C37 C38 C39 122.6(2) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C34 119.2(2) . . ?
C38 C39 C391 119.8(2) . . ?
C34 C39 C391 121.0(2) . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C39 C391 H39A 109.5 . . ?
C39 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C39 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C44 N4 C40 116.5(2) . . ?
C44 N4 Mn1 123.45(16) . . ?
C40 N4 Mn1 119.40(14) . . ?
N4 C40 C41 123.4(2) . . ?
N4 C40 H40 118.3 . . ?
C41 C40 H40 118.3 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 118.3(2) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
N4 C44 C43 122.8(3) . . ?
N4 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
O4B Li1 O4A 7.7(9) . . ?
O4B Li1 O2B 92.7(10) . . ?
O4A Li1 O2B 99.5(5) . . ?
O4B Li1 O1B 118.6(14) . . ?
O4A Li1 O1B 118.6(7) . . ?
O2B Li1 O1B 111.6(6) . . ?
O4B Li1 O1A 106.8(13) . . ?
O4A Li1 O1A 106.2(5) . . ?
O2B Li1 O1A 118.8(4) . . ?
O1B Li1 O1A 12.6(4) . . ?
O4B Li1 O2A 109.7(9) . . ?
O4A Li1 O2A 116.7(4) . . ?
O2B Li1 O2A 17.2(3) . . ?
O1B Li1 O2A 100.0(5) . . ?
O1A Li1 O2A 109.6(3) . . ?
O4B Li1 O3B 111.1(10) . . ?
O4A Li1 O3B 104.5(4) . . ?
O2B Li1 O3B 116.9(5) . . ?
O1B Li1 O3B 106.1(7) . . ?
O1A Li1 O3B 108.8(4) . . ?
O2A Li1 O3B 110.7(4) . . ?
O4B Li1 O3A 120.1(12) . . ?
O4A Li1 O3A 114.5(6) . . ?
O2B Li1 O3A 103.0(6) . . ?
O1B Li1 O3A 108.4(8) . . ?
O1A Li1 O3A 114.3(6) . . ?
O2A Li1 O3A 95.6(5) . . ?
O3B Li1 O3A 15.1(4) . . ?
O4B Li1 C50B 88.2(14) . . ?
O4A Li1 C50B 87.3(6) . . ?
O2B Li1 C50B 125.3(7) . . ?
O1B Li1 C50B 31.5(4) . . ?
O1A Li1 C50B 19.0(4) . . ?
O2A Li1 C50B 121.2(6) . . ?
O3B Li1 C50B 113.5(7) . . ?
O3A Li1 C50B 123.4(8) . . ?
O4B Li1 C62B 29.0(8) . . ?
O4A Li1 C62B 21.3(6) . . ?
O2B Li1 C62B 118.9(6) . . ?
O1B Li1 C62B 113.5(7) . . ?
O1A Li1 C62B 101.1(7) . . ?
O2A Li1 C62B 136.1(5) . . ?
O3B Li1 C62B 87.1(7) . . ?
O3A Li1 C62B 99.6(8) . . ?
C50B Li1 C62B 82.9(7) . . ?
C62A O4A C65A 104.5(5) . . ?
C62A O4A Li1 129.2(6) . . ?
C65A O4A Li1 124.6(6) . . ?
O4A C62A C63A 103.9(5) . . ?
O4A C62A H62A 111.0 . . ?
C63A C62A H62A 111.0 . . ?
O4A C62A H62B 111.0 . . ?
C63A C62A H62B 111.0 . . ?
H62A C62A H62B 109.0 . . ?
C62A C63A C64A 102.1(4) . . ?
C62A C63A H63A 111.3 . . ?
C64A C63A H63A 111.3 . . ?
C62A C63A H63B 111.3 . . ?
C64A C63A H63B 111.3 . . ?
H63A C63A H63B 109.2 . . ?
C65A C64A C63A 106.4(4) . . ?
C65A C64A H64A 110.4 . . ?
C63A C64A H64A 110.4 . . ?
C65A C64A H64B 110.4 . . ?
C63A C64A H64B 110.4 . . ?
H64A C64A H64B 108.6 . . ?
C64A C65A O4A 106.4(5) . . ?
C64A C65A H65A 110.5 . . ?
O4A C65A H65A 110.5 . . ?
C64A C65A H65B 110.5 . . ?
O4A C65A H65B 110.5 . . ?
H65A C65A H65B 108.6 . . ?
C62B O4B C65B 109.7(14) . . ?
C62B O4B Li1 111.2(19) . . ?
C65B O4B Li1 133(3) . . ?
O4B C62B C63B 107.4(14) . . ?
O4B C62B Li1 39.8(12) . . ?
C63B C62B Li1 135.8(19) . . ?
O4B C62B H62C 110.2 . . ?
C63B C62B H62C 110.2 . . ?
Li1 C62B H62C 73.2 . . ?
O4B C62B H62D 110.2 . . ?
C63B C62B H62D 110.2 . . ?
Li1 C62B H62D 109.9 . . ?
H62C C62B H62D 108.5 . . ?
C62B C63B C64B 106.4(12) . . ?
C62B C63B H63C 110.4 . . ?
C64B C63B H63C 110.4 . . ?
C62B C63B H63D 110.4 . . ?
C64B C63B H63D 110.4 . . ?
H63C C63B H63D 108.6 . . ?
C65B C64B C63B 104.7(12) . . ?
C65B C64B H64C 110.8 . . ?
C63B C64B H64C 110.8 . . ?
C65B C64B H64D 110.8 . . ?
C63B C64B H64D 110.8 . . ?
H64C C64B H64D 108.9 . . ?
O4B C65B C64B 106.4(14) . . ?
O4B C65B H65C 110.5 . . ?
C64B C65B H65C 110.5 . . ?
O4B C65B H65D 110.5 . . ?
C64B C65B H65D 110.5 . . ?
H65C C65B H65D 108.6 . . ?
C57A O2A C54A 109.8(8) . . ?
C57A O2A Li1 123.9(6) . . ?
C54A O2A Li1 118.6(10) . . ?
O2A C54A C55A 105.9(13) . . ?
O2A C54A H54A 110.6 . . ?
C55A C54A H54A 110.6 . . ?
O2A C54A H54B 110.6 . . ?
C55A C54A H54B 110.6 . . ?
H54A C54A H54B 108.7 . . ?
C56A C55A C54A 105.2(8) . . ?
C56A C55A H55A 110.7 . . ?
C54A C55A H55A 110.7 . . ?
C56A C55A H55B 110.7 . . ?
C54A C55A H55B 110.7 . . ?
H55A C55A H55B 108.8 . . ?
C55A C56A C57A 107.6(11) . . ?
C55A C56A H56A 110.2 . . ?
C57A C56A H56A 110.2 . . ?
C55A C56A H56B 110.2 . . ?
C57A C56A H56B 110.2 . . ?
H56A C56A H56B 108.5 . . ?
O2A C57A C56A 106.8(8) . . ?
O2A C57A H57A 110.4 . . ?
C56A C57A H57A 110.4 . . ?
O2A C57A H57B 110.4 . . ?
C56A C57A H57B 110.4 . . ?
H57A C57A H57B 108.6 . . ?
C54B O2B C57B 108.1(12) . . ?
C54B O2B Li1 117.2(15) . . ?
C57B O2B Li1 134.6(9) . . ?
O2B C54B C55B 107.5(12) . . ?
O2B C54B H54C 110.2 . . ?
C55B C54B H54C 110.2 . . ?
O2B C54B H54D 110.2 . . ?
C55B C54B H54D 110.2 . . ?
H54C C54B H54D 108.5 . . ?
C54B C55B C56B 105.3(12) . . ?
C54B C55B H55C 110.7 . . ?
C56B C55B H55C 110.7 . . ?
C54B C55B H55D 110.7 . . ?
C56B C55B H55D 110.7 . . ?
H55C C55B H55D 108.8 . . ?
C55B C56B C57B 106.7(18) . . ?
C55B C56B H56C 110.4 . . ?
C57B C56B H56C 110.4 . . ?
C55B C56B H56D 110.4 . . ?
C57B C56B H56D 110.4 . . ?
H56C C56B H56D 108.6 . . ?
O2B C57B C56B 102.5(12) . . ?
O2B C57B H57C 111.3 . . ?
C56B C57B H57C 111.3 . . ?
O2B C57B H57D 111.3 . . ?
C56B C57B H57D 111.3 . . ?
H57C C57B H57D 109.2 . . ?
C50A O1A C53A 108.1(3) . . ?
C50A O1A Li1 130.0(4) . . ?
C53A O1A Li1 121.9(3) . . ?
O1A C50A C51A 106.2(4) . . ?
O1A C50A H50A 110.5 . . ?
C51A C50A H50A 110.5 . . ?
O1A C50A H50B 110.5 . . ?
C51A C50A H50B 110.5 . . ?
H50A C50A H50B 108.7 . . ?
C50A C51A C52A 107.2(3) . . ?
C50A C51A H51A 110.3 . . ?
C52A C51A H51A 110.3 . . ?
C50A C51A H51B 110.3 . . ?
C52A C51A H51B 110.3 . . ?
H51A C51A H51B 108.5 . . ?
C53A C52A C51A 103.4(4) . . ?
C53A C52A H52A 111.1 . . ?
C51A C52A H52A 111.1 . . ?
C53A C52A H52B 111.1 . . ?
C51A C52A H52B 111.1 . . ?
H52A C52A H52B 109.0 . . ?
C52A C53A O1A 101.1(4) . . ?
C52A C53A H53A 111.6 . . ?
O1A C53A H53A 111.6 . . ?
C52A C53A H53B 111.6 . . ?
O1A C53A H53B 111.6 . . ?
H53A C53A H53B 109.4 . . ?
C50B O1B C53B 92.3(13) . . ?
C50B O1B Li1 103.5(9) . . ?
C53B O1B Li1 136.9(13) . . ?
O1B C50B C51B 101.0(12) . . ?
O1B C50B Li1 44.9(6) . . ?
C51B C50B Li1 142.6(13) . . ?
O1B C50B H50C 111.6 . . ?
C51B C50B H50C 111.6 . . ?
Li1 C50B H50C 97.9 . . ?
O1B C50B H50D 111.6 . . ?
C51B C50B H50D 111.6 . . ?
Li1 C50B H50D 77.5 . . ?
H50C C50B H50D 109.4 . . ?
C52B C51B C50B 96.7(11) . . ?
C52B C51B H51C 112.4 . . ?
C50B C51B H51C 112.4 . . ?
C52B C51B H51D 112.4 . . ?
C50B C51B H51D 112.4 . . ?
H51C C51B H51D 110.0 . . ?
C51B C52B C53B 102.9(10) . . ?
C51B C52B H52C 111.2 . . ?
C53B C52B H52C 111.2 . . ?
C51B C52B H52D 111.2 . . ?
C53B C52B H52D 111.2 . . ?
H52C C52B H52D 109.1 . . ?
O1B C53B C52B 109.5(11) . . ?
O1B C53B H53C 109.8 . . ?
C52B C53B H53C 109.8 . . ?
O1B C53B H53D 109.8 . . ?
C52B C53B H53D 109.8 . . ?
H53C C53B H53D 108.2 . . ?
C58A O3A C61A 108.7(13) . . ?
C58A O3A Li1 119.9(16) . . ?
C61A O3A Li1 128.3(11) . . ?
O3A C58A C59A 105.1(19) . . ?
O3A C58A H58A 110.7 . . ?
C59A C58A H58A 110.7 . . ?
O3A C58A H58B 110.7 . . ?
C59A C58A H58B 110.7 . . ?
H58A C58A H58B 108.8 . . ?
C60A C59A C58A 101(2) . . ?
C60A C59A H59A 111.5 . . ?
C58A C59A H59A 111.5 . . ?
C60A C59A H59B 111.5 . . ?
C58A C59A H59B 111.5 . . ?
H59A C59A H59B 109.3 . . ?
C59A C60A C61A 101(2) . . ?
C59A C60A H60A 111.6 . . ?
C61A C60A H60A 111.6 . . ?
C59A C60A H60B 111.6 . . ?
C61A C60A H60B 111.6 . . ?
H60A C60A H60B 109.4 . . ?
O3A C61A C60A 104.2(12) . . ?
O3A C61A H61A 110.9 . . ?
C60A C61A H61A 110.9 . . ?
O3A C61A H61B 110.9 . . ?
C60A C61A H61B 110.9 . . ?
H61A C61A H61B 108.9 . . ?
C58B O3B C61B 109.4(7) . . ?
C58B O3B Li1 122.8(8) . . ?
C61B O3B Li1 126.1(5) . . ?
O3B C58B C59B 105.7(9) . . ?
O3B C58B H58C 110.6 . . ?
C59B C58B H58C 110.6 . . ?
O3B C58B H58D 110.6 . . ?
C59B C58B H58D 110.6 . . ?
H58C C58B H58D 108.7 . . ?
C60B C59B C58B 106.8(8) . . ?
C60B C59B H59C 110.4 . . ?
C58B C59B H59C 110.4 . . ?
C60B C59B H59D 110.4 . . ?
C58B C59B H59D 110.4 . . ?
H59C C59B H59D 108.6 . . ?
C59B C60B C61B 101.3(12) . . ?
C59B C60B H60C 111.5 . . ?
C61B C60B H60C 111.5 . . ?
C59B C60B H60D 111.5 . . ?
C61B C60B H60D 111.5 . . ?
H60C C60B H60D 109.3 . . ?
O3B C61B C60B 106.4(6) . . ?
O3B C61B H61C 110.5 . . ?
C60B C61B H61C 110.5 . . ?
O3B C61B H61D 110.5 . . ?
C60B C61B H61D 110.5 . . ?
H61C C61B H61D 108.6 . . ?
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 N3 2.0698(16) . ?
Mn1 N1 2.0730(16) . ?
Mn1 N2 2.0779(16) . ?
Mn1 N4 2.1469(16) . ?
C1 C2 1.527(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C20 1.534(3) . ?
C2 C30 1.536(3) . ?
C2 C10 1.537(3) . ?
N1 C13 1.374(2) . ?
N1 C10 1.377(2) . ?
C10 C11 1.383(3) . ?
C11 C12 1.409(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.488(3) . ?
C14 C15 1.407(3) . ?
C14 C19 1.417(3) . ?
C15 C16 1.391(4) . ?
C15 C151 1.524(4) . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(4) . ?
C17 C171 1.523(4) . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C191 1.509(3) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
N2 C23 1.373(2) . ?
N2 C20 1.375(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.405(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.485(3) . ?
C24 C25 1.397(3) . ?
C24 C29 1.410(3) . ?
C25 C26 1.399(3) . ?
C25 C251 1.511(3) . ?
C26 C27 1.376(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.368(4) . ?
C27 C271 1.517(4) . ?
C28 C29 1.397(4) . ?
C28 H28 0.9500 . ?
C29 C291 1.501(4) . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
N3 C30 1.370(3) . ?
N3 C33 1.377(2) . ?
C30 C31 1.386(3) . ?
C31 C32 1.408(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.490(3) . ?
C34 C39 1.404(3) . ?
C34 C35 1.407(3) . ?
C35 C36 1.393(3) . ?
C35 C351 1.510(3) . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(4) . ?
C37 C371 1.524(4) . ?
C38 C39 1.399(3) . ?
C38 H38 0.9500 . ?
C39 C391 1.511(4) . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
N4 C44 1.324(3) . ?
N4 C40 1.335(3) . ?
C40 C41 1.372(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.350(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.362(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Li1 O4B 1.869(16) . ?
Li1 O4A 1.903(8) . ?
Li1 O2B 1.905(10) . ?
Li1 O1B 1.906(12) . ?
Li1 O1A 1.908(6) . ?
Li1 O2A 1.925(7) . ?
Li1 O3B 1.926(8) . ?
Li1 O3A 1.963(13) . ?
Li1 C50B 2.623(17) . ?
Li1 C62B 2.72(3) . ?
O4A C62A 1.432(5) . ?
O4A C65A 1.455(7) . ?
C62A C63A 1.463(6) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.546(6) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C65A 1.415(6) . ?
C64A H64A 0.9900 . ?
C64A H64B 0.9900 . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
O4B C62B 1.413(14) . ?
O4B C65B 1.423(14) . ?
C62B C63B 1.430(13) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.522(16) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.433(14) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
O2A C57A 1.401(8) . ?
O2A C54A 1.459(14) . ?
C54A C55A 1.475(9) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.472(10) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A C57A 1.487(13) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
O2B C54B 1.452(14) . ?
O2B C57B 1.472(11) . ?
C54B C55B 1.473(13) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.480(13) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.486(15) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
O1A C50A 1.409(4) . ?
O1A C53A 1.509(5) . ?
C50A C51A 1.487(6) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.502(6) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.502(7) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
O1B C50B 1.411(13) . ?
O1B C53B 1.469(13) . ?
C50B C51B 1.604(13) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.475(13) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.486(12) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
O3A C58A 1.424(15) . ?
O3A C61A 1.450(12) . ?
C58A C59A 1.494(15) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.492(16) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.496(15) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
O3B C58B 1.420(11) . ?
O3B C61B 1.428(7) . ?
C58B C59B 1.489(10) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.483(12) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.494(8) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.243 0.750 165.5 26.1
2 0.000 0.256 0.250 165.7 25.7
3 0.042 0.150 0.715 8.7 -0.8
4 0.958 0.150 0.784 8.8 -0.7
5 0.013 0.206 0.559 15.9 -0.9
6 0.987 0.206 0.941 15.9 -0.9
7 0.802 0.178 0.036 6.8 -0.3
8 0.198 0.178 0.464 6.8 -0.2
9 0.513 0.293 0.059 15.8 -1.0
10 0.487 0.294 0.441 15.9 -0.9
11 0.302 0.321 0.536 6.8 -0.3
12 0.698 0.321 0.964 6.8 -0.3
13 0.542 0.350 0.215 8.8 -0.7
14 0.458 0.350 0.284 8.8 -0.7
15 0.000 0.743 0.750 165.5 26.1
16 0.500 0.756 0.250 165.7 25.7
17 0.542 0.650 0.715 8.7 -0.8
18 0.458 0.650 0.784 8.8 -0.7
19 0.513 0.706 0.559 15.9 -0.9
20 0.487 0.706 0.941 15.9 -0.9
21 0.302 0.678 0.036 6.8 -0.3
22 0.698 0.678 0.464 6.8 -0.2
23 0.013 0.793 0.059 15.8 -1.0
24 0.987 0.794 0.441 15.9 -0.9
25 0.802 0.821 0.536 6.8 -0.3
26 0.198 0.821 0.964 6.8 -0.3
27 0.042 0.850 0.215 8.8 -0.7
28 0.958 0.850 0.284 8.8 -0.7
