#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304806.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_4304806
loop_
_publ_author_name
'Clarence J. Rolle'
'Kenneth I. Hardcastle'
'Jake D. Soper'
_publ_contact_author_address
;School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA  30332-0400
;
_publ_contact_author_email       jake.soper@chemistry.gatech.edu
_publ_contact_author_fax         404-894-7452
_publ_contact_author_name        'Jake D. Soper'
_publ_contact_author_phone       404-894-4022
_publ_section_title
;
Reactions of Tetrabromocatecholatomanganese(III) Complexes with Dioxygen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1892
_journal_page_last               1894
_journal_paper_doi               10.1021/ic702390q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C74 H70 Br12 Li2 Mn N O11 P2'
_chemical_formula_weight         2238.99
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.641(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8717(12)
_cell_length_b                   29.850(3)
_cell_length_c                   21.778(2)
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.90
_cell_measurement_theta_min      2.17
_cell_volume                     8164.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            124335
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    6.130
_exptl_absorpt_correction_T_max  0.5266
_exptl_absorpt_correction_T_min  0.1780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick 2003'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4360
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         20398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0489
_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)+(0.0400P)²+10.5899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                13017
_reflns_number_total             20398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702390q-file004_4.cif
_cod_data_source_block           cjr152s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8164.5(13)
_cod_database_code               4304806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br1 Br 0.82587(5) 0.71930(2) 0.56822(2) 0.04394(15) Uani 1 1 d . . .
Br2 Br 0.80028(6) 0.82251(2) 0.62344(3) 0.05978(19) Uani 1 1 d . . .
Br3 Br 0.86726(5) 0.840231(18) 0.77633(3) 0.04564(15) Uani 1 1 d . . .
Br4 Br 0.93801(5) 0.753306(18) 0.87299(2) 0.03921(13) Uani 1 1 d . . .
Br5 Br 1.37979(4) 0.612030(17) 0.76149(2) 0.02883(11) Uani 1 1 d . . .
Br6 Br 1.49455(4) 0.550100(19) 0.88416(3) 0.03867(13) Uani 1 1 d . . .
Br7 Br 1.34661(4) 0.508251(19) 0.97684(2) 0.03753(13) Uani 1 1 d . . .
Br8 Br 1.08538(4) 0.528038(19) 0.94296(2) 0.03654(13) Uani 1 1 d . . .
Br9 Br 0.96838(4) 0.507917(19) 0.57280(2) 0.03538(13) Uani 1 1 d . . .
Br10 Br 0.72726(4) 0.464268(19) 0.52083(2) 0.04171(14) Uani 1 1 d . . .
Br11 Br 0.53551(4) 0.48968(2) 0.59424(3) 0.04146(14) Uani 1 1 d . . .
Br12 Br 0.59532(4) 0.550576(19) 0.72574(2) 0.03657(13) Uani 1 1 d . . .
C1 C 0.8990(3) 0.69725(16) 0.6955(2) 0.0234(10) Uani 1 1 d . . .
C2 C 0.8589(4) 0.73218(16) 0.6551(2) 0.0254(10) Uani 1 1 d . . .
C3 C 0.8471(4) 0.77459(16) 0.6796(2) 0.0309(11) Uani 1 1 d . . .
C4 C 0.8728(4) 0.78200(15) 0.7436(2) 0.0289(11) Uani 1 1 d . . .
C5 C 0.9079(3) 0.74623(16) 0.7842(2) 0.0247(10) Uani 1 1 d . . .
C6 C 0.9228(3) 0.70431(15) 0.7614(2) 0.0211(9) Uani 1 1 d . . .
C7 C 1.1893(3) 0.59406(15) 0.7994(2) 0.0216(9) Uani 1 1 d . . .
C8 C 1.2991(3) 0.58718(14) 0.81545(19) 0.0218(9) Uani 1 1 d . . .
C9 C 1.3462(3) 0.56135(15) 0.8678(2) 0.0234(10) Uani 1 1 d . . .
C10 C 1.2845(4) 0.54335(15) 0.9060(2) 0.0254(10) Uani 1 1 d . . .
C11 C 1.1742(4) 0.55120(15) 0.8913(2) 0.0246(10) Uani 1 1 d . . .
C12 C 1.1249(3) 0.57534(15) 0.8388(2) 0.0220(10) Uani 1 1 d . . .
C13 C 0.8782(3) 0.54935(15) 0.66443(19) 0.0201(9) Uani 1 1 d . . .
C14 C 0.8560(3) 0.52058(15) 0.61349(19) 0.0219(10) Uani 1 1 d . . .
C15 C 0.7542(3) 0.50185(15) 0.59186(19) 0.0224(10) Uani 1 1 d . . .
C16 C 0.6751(3) 0.51171(16) 0.6241(2) 0.0250(10) Uani 1 1 d . . .
C17 C 0.6976(3) 0.53919(16) 0.6772(2) 0.0236(10) Uani 1 1 d . . .
C18 C 0.7969(3) 0.55886(14) 0.69791(19) 0.0198(9) Uani 1 1 d . . .
C19 C 0.5353(4) 0.74272(16) 0.6952(2) 0.0277(10) Uani 1 1 d . . .
C20 C 0.6192(4) 0.71957(17) 0.7333(2) 0.0327(12) Uani 1 1 d . . .
H20 H 0.6520 0.7310 0.7736 0.039 Uiso 1 1 calc R . .
C21 C 0.6545(4) 0.67994(18) 0.7121(3) 0.0415(14) Uani 1 1 d . . .
H21 H 0.7104 0.6637 0.7386 0.050 Uiso 1 1 calc R . .
C22 C 0.6098(5) 0.66369(19) 0.6532(3) 0.0487(15) Uani 1 1 d . . .
H22 H 0.6359 0.6368 0.6388 0.058 Uiso 1 1 calc R . .
C23 C 0.5269(5) 0.68659(19) 0.6151(3) 0.0461(15) Uani 1 1 d . . .
H23 H 0.4953 0.6752 0.5746 0.055 Uiso 1 1 calc R . .
C24 C 0.4896(4) 0.72622(17) 0.6356(2) 0.0377(13) Uani 1 1 d . . .
H24 H 0.4331 0.7421 0.6091 0.045 Uiso 1 1 calc R . .
C25 C 0.4892(4) 0.83969(16) 0.6761(2) 0.0278(11) Uani 1 1 d . . .
C26 C 0.4232(4) 0.84484(17) 0.6173(2) 0.0332(12) Uani 1 1 d . . .
H26 H 0.3737 0.8220 0.6007 0.040 Uiso 1 1 calc R . .
C27 C 0.4290(4) 0.88302(18) 0.5826(2) 0.0395(13) Uani 1 1 d . . .
H27 H 0.3821 0.8866 0.5426 0.047 Uiso 1 1 calc R . .
C28 C 0.5019(5) 0.9159(2) 0.6054(3) 0.0508(15) Uani 1 1 d . . .
H28 H 0.5060 0.9421 0.5813 0.061 Uiso 1 1 calc R . .
C29 C 0.5689(5) 0.9105(2) 0.6634(3) 0.066(2) Uani 1 1 d . . .
H29 H 0.6198 0.9330 0.6792 0.079 Uiso 1 1 calc R . .
C30 C 0.5634(4) 0.87269(18) 0.6993(3) 0.0466(15) Uani 1 1 d . . .
H30 H 0.6100 0.8693 0.7394 0.056 Uiso 1 1 calc R . .
C31 C 0.3404(3) 0.77912(15) 0.7142(2) 0.0237(10) Uani 1 1 d . . .
C32 C 0.2651(4) 0.81317(17) 0.7048(2) 0.0296(11) Uani 1 1 d . . .
H32 H 0.2863 0.8433 0.7005 0.035 Uiso 1 1 calc R . .
C33 C 0.1595(4) 0.80312(18) 0.7016(2) 0.0345(12) Uani 1 1 d . . .
H33 H 0.1080 0.8264 0.6950 0.041 Uiso 1 1 calc R . .
C34 C 0.1281(4) 0.7593(2) 0.7081(3) 0.0450(14) Uani 1 1 d . . .
H34 H 0.0550 0.7525 0.7051 0.054 Uiso 1 1 calc R . .
C35 C 0.2021(4) 0.72579(19) 0.7187(3) 0.0421(14) Uani 1 1 d . . .
H35 H 0.1808 0.6959 0.7242 0.050 Uiso 1 1 calc R . .
C36 C 0.3080(4) 0.73550(16) 0.7213(2) 0.0313(11) Uani 1 1 d . . .
H36 H 0.3590 0.7120 0.7281 0.038 Uiso 1 1 calc R . .
C37 C 0.6081(4) 0.84620(16) 0.9067(2) 0.0305(11) Uani 1 1 d . . .
C38 C 0.7132(4) 0.84231(18) 0.9019(2) 0.0377(12) Uani 1 1 d . . .
H38 H 0.7322 0.8221 0.8725 0.045 Uiso 1 1 calc R . .
C39 C 0.7904(4) 0.8680(2) 0.9403(3) 0.0457(14) Uani 1 1 d . . .
H39 H 0.8625 0.8657 0.9369 0.055 Uiso 1 1 calc R . .
C40 C 0.7632(5) 0.8970(2) 0.9835(3) 0.0509(16) Uani 1 1 d . . .
H40 H 0.8170 0.9141 1.0101 0.061 Uiso 1 1 calc R . .
C41 C 0.6604(5) 0.9013(2) 0.9886(3) 0.0486(15) Uani 1 1 d . . .
H41 H 0.6426 0.9217 1.0181 0.058 Uiso 1 1 calc R . .
C42 C 0.5807(4) 0.87563(18) 0.9506(2) 0.0394(13) Uani 1 1 d . . .
H42 H 0.5088 0.8781 0.9545 0.047 Uiso 1 1 calc R . .
C43 C 0.3829(4) 0.83453(18) 0.8549(2) 0.0331(12) Uani 1 1 d . . .
C44 C 0.2981(4) 0.8107(2) 0.8681(2) 0.0451(14) Uani 1 1 d . . .
H44 H 0.3080 0.7806 0.8825 0.054 Uiso 1 1 calc R . .
C45 C 0.1982(5) 0.8308(3) 0.8603(3) 0.0570(18) Uani 1 1 d . . .
H45 H 0.1395 0.8144 0.8686 0.068 Uiso 1 1 calc R . .
C46 C 0.1859(5) 0.8747(3) 0.8405(3) 0.062(2) Uani 1 1 d . . .
H46 H 0.1182 0.8886 0.8359 0.074 Uiso 1 1 calc R . .
C47 C 0.2695(5) 0.8991(2) 0.8272(3) 0.0548(17) Uani 1 1 d . . .
H47 H 0.2597 0.9293 0.8137 0.066 Uiso 1 1 calc R . .
C48 C 0.3672(4) 0.87871(18) 0.8338(3) 0.0424(14) Uani 1 1 d . . .
H48 H 0.4249 0.8949 0.8239 0.051 Uiso 1 1 calc R . .
C49 C 0.5169(4) 0.75837(17) 0.9051(2) 0.0283(11) Uani 1 1 d . . .
C50 C 0.4886(5) 0.71830(19) 0.8750(2) 0.0466(15) Uani 1 1 d . . .
H50 H 0.4644 0.7179 0.8306 0.056 Uiso 1 1 calc R . .
C51 C 0.4945(5) 0.6787(2) 0.9083(3) 0.0515(16) Uani 1 1 d . . .
H51 H 0.4750 0.6512 0.8869 0.062 Uiso 1 1 calc R . .
C52 C 0.5288(4) 0.6792(2) 0.9726(3) 0.0437(14) Uani 1 1 d . . .
H52 H 0.5328 0.6521 0.9958 0.052 Uiso 1 1 calc R . .
C53 C 0.5572(4) 0.7186(2) 1.0032(3) 0.0439(14) Uani 1 1 d . . .
H53 H 0.5809 0.7188 1.0477 0.053 Uiso 1 1 calc R . .
C54 C 0.5519(4) 0.75821(18) 0.9701(2) 0.0372(12) Uani 1 1 d . . .
H54 H 0.5722 0.7855 0.9918 0.045 Uiso 1 1 calc R . .
C1S C 1.0548(5) 0.6296(2) 0.5529(3) 0.0547(16) Uiso 1 1 d . . .
H1S1 H 0.9933 0.6360 0.5719 0.066 Uiso 1 1 calc R . .
H1S2 H 1.0323 0.6081 0.5179 0.066 Uiso 1 1 calc R . .
C2S C 1.0953(6) 0.6716(3) 0.5297(4) 0.082(2) Uiso 1 1 d . . .
H2S1 H 1.0824 0.6976 0.5552 0.098 Uiso 1 1 calc R . .
H2S2 H 1.0608 0.6771 0.4851 0.098 Uiso 1 1 calc R . .
C3S C 1.2120(5) 0.6633(2) 0.5371(3) 0.0647(19) Uiso 1 1 d . . .
H3S1 H 1.2270 0.6479 0.4998 0.078 Uiso 1 1 calc R . .
H3S2 H 1.2526 0.6918 0.5437 0.078 Uiso 1 1 calc R . .
C4S C 1.2383(4) 0.63422(19) 0.5941(3) 0.0419(13) Uiso 1 1 d . . .
H4S1 H 1.2936 0.6121 0.5899 0.050 Uiso 1 1 calc R . .
H4S2 H 1.2654 0.6526 0.6321 0.050 Uiso 1 1 calc R . .
C5S C 1.2798(4) 0.51192(19) 0.6520(3) 0.0437(14) Uiso 1 1 d . . .
H5S1 H 1.3431 0.5317 0.6588 0.052 Uiso 1 1 calc R . .
H5S2 H 1.2462 0.5118 0.6065 0.052 Uiso 1 1 calc R . .
C6S C 1.3110(5) 0.4662(2) 0.6737(3) 0.0577(17) Uiso 1 1 d . . .
H6S1 H 1.3757 0.4665 0.7080 0.069 Uiso 1 1 calc R . .
H6S2 H 1.3242 0.4473 0.6388 0.069 Uiso 1 1 calc R . .
C7S C 1.2152(5) 0.4496(2) 0.6971(3) 0.0483(15) Uiso 1 1 d . . .
H7S1 H 1.1595 0.4377 0.6621 0.058 Uiso 1 1 calc R . .
H7S2 H 1.2356 0.4259 0.7294 0.058 Uiso 1 1 calc R . .
C8S C 1.1781(4) 0.49118(18) 0.7247(2) 0.0397(13) Uiso 1 1 d . . .
H8S1 H 1.1003 0.4902 0.7217 0.048 Uiso 1 1 calc R . .
H8S2 H 1.2145 0.4945 0.7695 0.048 Uiso 1 1 calc R . .
C9S C 0.9293(5) 0.4706(2) 0.8033(3) 0.0627(18) Uiso 1 1 d . . .
H9S1 H 1.0002 0.4850 0.8097 0.075 Uiso 1 1 calc R . .
H9S2 H 0.9020 0.4658 0.7577 0.075 Uiso 1 1 calc R . .
C10S C 0.9373(8) 0.4269(4) 0.8376(5) 0.123(4) Uiso 1 1 d . . .
H10A H 0.9334 0.4014 0.8083 0.148 Uiso 1 1 calc R . .
H10B H 1.0045 0.4250 0.8700 0.148 Uiso 1 1 calc R . .
C11S C 0.8482(9) 0.4277(4) 0.8656(5) 0.136(4) Uiso 1 1 d . . .
H11A H 0.8724 0.4234 0.9116 0.163 Uiso 1 1 calc R . .
H11B H 0.8004 0.4024 0.8489 0.163 Uiso 1 1 calc R . .
C12S C 0.7889(6) 0.4698(3) 0.8534(4) 0.086(2) Uiso 1 1 d . . .
H12A H 0.7203 0.4654 0.8230 0.103 Uiso 1 1 calc R . .
H12B H 0.7752 0.4827 0.8928 0.103 Uiso 1 1 calc R . .
C13S C 0.8128(6) 0.5747(2) 0.9526(3) 0.071(2) Uiso 1 1 d . . .
H13A H 0.8840 0.5638 0.9743 0.085 Uiso 1 1 calc R . .
H13B H 0.7618 0.5496 0.9495 0.085 Uiso 1 1 calc R . .
C14S C 0.7800(7) 0.6113(3) 0.9881(4) 0.085(2) Uiso 1 1 d . . .
H14A H 0.8238 0.6122 1.0315 0.101 Uiso 1 1 calc R . .
H14B H 0.7041 0.6083 0.9899 0.101 Uiso 1 1 calc R . .
C15S C 0.7974(6) 0.6527(2) 0.9521(3) 0.069(2) Uiso 1 1 d . . .
H15A H 0.8706 0.6645 0.9668 0.083 Uiso 1 1 calc R . .
H15B H 0.7457 0.6765 0.9561 0.083 Uiso 1 1 calc R . .
C16S C 0.7798(5) 0.6359(2) 0.8852(3) 0.0630(18) Uiso 1 1 d . . .
H16A H 0.7035 0.6374 0.8640 0.076 Uiso 1 1 calc R . .
H16B H 0.8216 0.6536 0.8607 0.076 Uiso 1 1 calc R . .
C17S C 0.2412(5) 0.7179(2) 0.9697(3) 0.0625(18) Uiso 1 1 d . . .
H17A H 0.3187 0.7211 0.9728 0.075 Uiso 1 1 calc R . .
H17B H 0.2052 0.7450 0.9491 0.075 Uiso 1 1 calc R . .
C18S C 0.2002(5) 0.6772(2) 0.9327(3) 0.0676(19) Uiso 1 1 d . . .
H18A H 0.1650 0.6853 0.8890 0.081 Uiso 1 1 calc R . .
H18B H 0.2590 0.6560 0.9314 0.081 Uiso 1 1 calc R . .
C19S C 0.1233(6) 0.6571(3) 0.9657(3) 0.074(2) Uiso 1 1 d . . .
H19A H 0.1463 0.6267 0.9812 0.089 Uiso 1 1 calc R . .
H19B H 0.0517 0.6551 0.9376 0.089 Uiso 1 1 calc R . .
C20S C 0.1226(6) 0.6890(3) 1.0204(3) 0.072(2) Uiso 1 1 d . . .
H20A H 0.0613 0.7098 1.0101 0.087 Uiso 1 1 calc R . .
H20B H 0.1183 0.6721 1.0589 0.087 Uiso 1 1 calc R . .
Li1 Li 1.1151(6) 0.5801(3) 0.6708(4) 0.0294(18) Uani 1 1 d . . .
Li2 Li 0.8781(7) 0.5615(3) 0.8298(4) 0.0317(19) Uani 1 1 d . . .
Mn1 Mn 0.97093(5) 0.61752(2) 0.74582(3) 0.01994(14) Uani 1 1 d . . .
N1 N 0.5409(3) 0.80030(14) 0.79466(17) 0.0291(9) Uani 1 1 d . . .
O1 O 0.9189(2) 0.65611(10) 0.67666(13) 0.0248(7) Uani 1 1 d . . .
O2 O 0.9587(2) 0.66885(10) 0.79663(13) 0.0240(7) Uani 1 1 d . . .
O3 O 1.1399(2) 0.61635(10) 0.74895(13) 0.0227(7) Uani 1 1 d . . .
O4 O 1.0205(2) 0.58182(10) 0.82206(13) 0.0230(7) Uani 1 1 d . . .
O5 O 0.9732(2) 0.56846(10) 0.68559(13) 0.0220(7) Uani 1 1 d . . .
O6 O 0.8214(2) 0.58561(10) 0.74718(14) 0.0233(7) Uani 1 1 d . . .
O1S O 1.1418(3) 0.61186(12) 0.59898(16) 0.0366(8) Uiso 1 1 d . . .
O2S O 1.2057(2) 0.52756(11) 0.68767(14) 0.0298(7) Uiso 1 1 d . . .
O3S O 0.8595(3) 0.49765(13) 0.82758(17) 0.0454(9) Uiso 1 1 d . . .
O4S O 0.8163(3) 0.59000(13) 0.89202(17) 0.0443(9) Uiso 1 1 d . . .
O5S O 0.2202(4) 0.71281(17) 1.0292(2) 0.0749(14) Uiso 1 1 d . . .
P1 P 0.47972(9) 0.79134(4) 0.72454(5) 0.0235(3) Uani 1 1 d . . .
P2 P 0.51126(10) 0.80924(4) 0.86025(6) 0.0271(3) Uani 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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Li Li -0.0003 0.0001 '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'
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
O1 C1 C2 124.4(4) . . ?
O1 C1 C6 115.7(4) . . ?
C2 C1 C6 119.9(4) . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 Br1 117.0(3) . . ?
C3 C2 Br1 123.3(3) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 Br2 120.3(4) . . ?
C2 C3 Br2 119.0(3) . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 Br3 120.6(4) . . ?
C5 C4 Br3 119.9(4) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 Br4 117.2(3) . . ?
C4 C5 Br4 121.7(4) . . ?
O2 C6 C5 125.0(4) . . ?
O2 C6 C1 116.0(4) . . ?
C5 C6 C1 119.1(4) . . ?
O3 C7 C8 123.9(4) . . ?
O3 C7 C12 117.3(4) . . ?
C8 C7 C12 118.7(4) . . ?
O3 C7 Li1 40.8(3) . . ?
C8 C7 Li1 109.6(3) . . ?
C12 C7 Li1 115.4(3) . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 Br5 117.0(3) . . ?
C9 C8 Br5 121.7(3) . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 Br6 120.5(3) . . ?
C8 C9 Br6 119.4(3) . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 Br7 120.7(3) . . ?
C11 C10 Br7 120.2(3) . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 Br8 116.8(3) . . ?
C10 C11 Br8 120.9(3) . . ?
O4 C12 C11 123.9(4) . . ?
O4 C12 C7 117.6(4) . . ?
C11 C12 C7 118.5(4) . . ?
O5 C13 C14 123.7(4) . . ?
O5 C13 C18 117.1(4) . . ?
C14 C13 C18 119.1(4) . . ?
C13 C14 C15 122.0(4) . . ?
C13 C14 Br9 117.0(3) . . ?
C15 C14 Br9 121.0(3) . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 Br10 121.2(3) . . ?
C14 C15 Br10 120.2(3) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 Br11 120.0(3) . . ?
C17 C16 Br11 119.9(3) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 Br12 116.5(3) . . ?
C16 C17 Br12 121.7(3) . . ?
O6 C18 C17 124.0(4) . . ?
O6 C18 C13 117.6(4) . . ?
C17 C18 C13 118.3(4) . . ?
C24 C19 C20 119.6(5) . . ?
C24 C19 P1 119.8(4) . . ?
C20 C19 P1 120.4(4) . . ?
C21 C20 C19 119.6(5) . . ?
C22 C21 C20 120.8(5) . . ?
C21 C22 C23 119.8(5) . . ?
C22 C23 C24 120.2(5) . . ?
C23 C24 C19 119.8(5) . . ?
C26 C25 C30 119.5(5) . . ?
C26 C25 P1 121.6(4) . . ?
C30 C25 P1 118.9(4) . . ?
C27 C26 C25 120.3(5) . . ?
C28 C27 C26 120.5(5) . . ?
C27 C28 C29 119.3(5) . . ?
C28 C29 C30 121.1(6) . . ?
C29 C30 C25 119.3(5) . . ?
C36 C31 C32 119.1(4) . . ?
C36 C31 P1 119.6(4) . . ?
C32 C31 P1 121.0(4) . . ?
C33 C32 C31 119.8(5) . . ?
C32 C33 C34 120.5(5) . . ?
C35 C34 C33 120.0(5) . . ?
C34 C35 C36 119.9(5) . . ?
C35 C36 C31 120.7(5) . . ?
C38 C37 C42 120.0(5) . . ?
C38 C37 P2 118.3(4) . . ?
C42 C37 P2 121.4(4) . . ?
C39 C38 C37 119.6(5) . . ?
C40 C39 C38 120.3(5) . . ?
C41 C40 C39 120.8(5) . . ?
C40 C41 C42 120.1(5) . . ?
C41 C42 C37 119.1(5) . . ?
C44 C43 C48 119.4(5) . . ?
C44 C43 P2 121.7(4) . . ?
C48 C43 P2 118.8(4) . . ?
C43 C44 C45 120.0(6) . . ?
C46 C45 C44 119.2(6) . . ?
C45 C46 C47 121.6(6) . . ?
C48 C47 C46 118.8(6) . . ?
C47 C48 C43 120.9(6) . . ?
C50 C49 C54 118.4(5) . . ?
C50 C49 P2 120.1(4) . . ?
C54 C49 P2 121.5(4) . . ?
C49 C50 C51 121.1(5) . . ?
C52 C51 C50 119.7(6) . . ?
C53 C52 C51 120.1(5) . . ?
C52 C53 C54 120.4(5) . . ?
C53 C54 C49 120.3(5) . . ?
O1S C1S C2S 105.7(5) . . ?
C1S C2S C3S 104.1(6) . . ?
C4S C3S C2S 103.0(6) . . ?
O1S C4S C3S 106.8(5) . . ?
O2S C5S C6S 107.1(5) . . ?
C5S C6S C7S 103.1(5) . . ?
C8S C7S C6S 102.5(5) . . ?
O2S C8S C7S 105.1(4) . . ?
O3S C9S C10S 107.1(6) . . ?
C11S C10S C9S 103.3(9) . . ?
C10S C11S C12S 112.0(10) . . ?
O3S C12S C11S 102.7(7) . . ?
O4S C13S C14S 109.1(6) . . ?
C13S C14S C15S 104.2(6) . . ?
C14S C15S C16S 102.8(6) . . ?
O4S C16S C15S 103.8(5) . . ?
O5S C17S C18S 107.3(6) . . ?
C19S C18S C17S 105.3(6) . . ?
C18S C19S C20S 104.3(6) . . ?
O5S C20S C19S 105.2(6) . . ?
O1S Li1 O2S 110.2(4) . . ?
O1S Li1 O5 124.2(4) . . ?
O2S Li1 O5 111.7(4) . . ?
O1S Li1 O3 113.9(4) . . ?
O2S Li1 O3 107.5(4) . . ?
O5 Li1 O3 86.3(3) . . ?
O1S Li1 C7 131.3(4) . . ?
O2S Li1 C7 82.6(3) . . ?
O5 Li1 C7 89.3(3) . . ?
O3 Li1 C7 25.83(16) . . ?
O1S Li1 Mn1 120.6(4) . . ?
O2S Li1 Mn1 128.8(3) . . ?
O5 Li1 Mn1 41.51(18) . . ?
O3 Li1 Mn1 47.13(18) . . ?
C7 Li1 Mn1 60.29(18) . . ?
O4S Li2 O3S 113.0(4) . . ?
O4S Li2 O6 111.3(4) . . ?
O3S Li2 O6 109.2(4) . . ?
O4S Li2 O4 117.4(4) . . ?
O3S Li2 O4 114.6(4) . . ?
O6 Li2 O4 88.5(3) . . ?
O4S Li2 Mn1 118.6(4) . . ?
O3S Li2 Mn1 128.3(4) . . ?
O6 Li2 Mn1 47.50(19) . . ?
O4 Li2 Mn1 41.84(17) . . ?
O1 Mn1 O2 85.05(13) . . ?
O1 Mn1 O4 174.79(13) . . ?
O2 Mn1 O4 89.89(12) . . ?
O1 Mn1 O5 88.68(13) . . ?
O2 Mn1 O5 173.49(12) . . ?
O4 Mn1 O5 96.34(13) . . ?
O1 Mn1 O6 96.79(12) . . ?
O2 Mn1 O6 99.15(12) . . ?
O4 Mn1 O6 82.76(12) . . ?
O5 Mn1 O6 79.84(11) . . ?
O1 Mn1 O3 102.28(12) . . ?
O2 Mn1 O3 101.77(12) . . ?
O4 Mn1 O3 79.96(11) . . ?
O5 Mn1 O3 81.25(11) . . ?
O6 Mn1 O3 152.70(12) . . ?
O1 Mn1 Li2 136.29(19) . . ?
O2 Mn1 Li2 90.00(19) . . ?
O4 Mn1 Li2 42.22(19) . . ?
O5 Mn1 Li2 93.35(19) . . ?
O6 Mn1 Li2 41.27(18) . . ?
O3 Mn1 Li2 121.19(18) . . ?
O1 Mn1 Li1 86.90(18) . . ?
O2 Mn1 Li1 139.86(19) . . ?
O4 Mn1 Li1 97.81(17) . . ?
O5 Mn1 Li1 41.11(18) . . ?
O6 Mn1 Li1 120.85(18) . . ?
O3 Mn1 Li1 42.29(17) . . ?
Li2 Mn1 Li1 121.6(2) . . ?
P2 N1 P1 137.2(3) . . ?
C1 O1 Mn1 111.9(3) . . ?
C6 O2 Mn1 111.4(3) . . ?
C7 O3 Li1 113.4(3) . . ?
C7 O3 Mn1 109.4(3) . . ?
Li1 O3 Mn1 90.6(2) . . ?
C12 O4 Mn1 115.8(3) . . ?
C12 O4 Li2 146.6(4) . . ?
Mn1 O4 Li2 95.9(3) . . ?
C13 O5 Li1 146.8(4) . . ?
C13 O5 Mn1 113.7(2) . . ?
Li1 O5 Mn1 97.4(3) . . ?
C18 O6 Li2 120.5(4) . . ?
C18 O6 Mn1 108.2(2) . . ?
Li2 O6 Mn1 91.2(3) . . ?
C1S O1S C4S 109.5(4) . . ?
C1S O1S Li1 120.1(4) . . ?
C4S O1S Li1 127.0(4) . . ?
C5S O2S C8S 109.4(4) . . ?
C5S O2S Li1 127.1(4) . . ?
C8S O2S Li1 120.2(4) . . ?
C9S O3S C12S 109.2(5) . . ?
C9S O3S Li2 119.8(4) . . ?
C12S O3S Li2 130.7(5) . . ?
C13S O4S C16S 109.1(5) . . ?
C13S O4S Li2 128.6(5) . . ?
C16S O4S Li2 121.6(4) . . ?
C17S O5S C20S 106.1(5) . . ?
N1 P1 C31 115.4(2) . . ?
N1 P1 C19 109.1(2) . . ?
C31 P1 C19 104.8(2) . . ?
N1 P1 C25 110.2(2) . . ?
C31 P1 C25 106.4(2) . . ?
C19 P1 C25 110.8(2) . . ?
N1 P2 C43 114.4(2) . . ?
N1 P2 C49 111.1(2) . . ?
C43 P2 C49 108.5(2) . . ?
N1 P2 C37 109.7(2) . . ?
C43 P2 C37 107.0(2) . . ?
C49 P2 C37 105.7(2) . . ?
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
Br1 C2 1.885(4) . ?
Br2 C3 1.892(5) . ?
Br3 C4 1.886(5) . ?
Br4 C5 1.898(4) . ?
Br5 C8 1.883(4) . ?
Br6 C9 1.894(4) . ?
Br7 C10 1.892(4) . ?
Br8 C11 1.901(4) . ?
Br9 C14 1.893(4) . ?
Br10 C15 1.881(4) . ?
Br11 C16 1.890(4) . ?
Br12 C17 1.891(4) . ?
C1 O1 1.337(5) . ?
C1 C2 1.389(6) . ?
C1 C6 1.416(6) . ?
C2 C3 1.395(7) . ?
C3 C4 1.379(7) . ?
C4 C5 1.397(6) . ?
C5 C6 1.376(6) . ?
C6 O2 1.330(5) . ?
C7 O3 1.323(5) . ?
C7 C8 1.395(6) . ?
C7 C12 1.431(6) . ?
C7 Li1 2.787(9) . ?
C8 C9 1.400(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.404(6) . ?
C11 C12 1.383(6) . ?
C12 O4 1.327(5) . ?
C13 O5 1.336(5) . ?
C13 C14 1.382(6) . ?
C13 C18 1.429(6) . ?
C14 C15 1.407(6) . ?
C15 C16 1.389(6) . ?
C16 C17 1.395(6) . ?
C17 C18 1.390(6) . ?
C18 O6 1.319(5) . ?
C19 C24 1.392(7) . ?
C19 C20 1.393(6) . ?
C19 P1 1.796(5) . ?
C20 C21 1.382(7) . ?
C21 C22 1.374(8) . ?
C22 C23 1.382(8) . ?
C23 C24 1.387(7) . ?
C25 C26 1.381(7) . ?
C25 C30 1.388(7) . ?
C25 P1 1.807(5) . ?
C26 C27 1.378(7) . ?
C27 C28 1.373(8) . ?
C28 C29 1.376(8) . ?
C29 C30 1.382(8) . ?
C31 C36 1.386(6) . ?
C31 C32 1.388(6) . ?
C31 P1 1.795(4) . ?
C32 C33 1.379(6) . ?
C33 C34 1.386(7) . ?
C34 C35 1.365(8) . ?
C35 C36 1.382(7) . ?
C37 C38 1.383(7) . ?
C37 C42 1.400(7) . ?
C37 P2 1.801(5) . ?
C38 C39 1.382(7) . ?
C39 C40 1.378(8) . ?
C40 C41 1.358(8) . ?
C41 C42 1.397(7) . ?
C43 C44 1.385(7) . ?
C43 C48 1.396(7) . ?
C43 P2 1.797(5) . ?
C44 C45 1.395(8) . ?
C45 C46 1.378(9) . ?
C46 C47 1.381(9) . ?
C47 C48 1.376(8) . ?
C49 C50 1.374(7) . ?
C49 C54 1.388(6) . ?
C49 P2 1.798(5) . ?
C50 C51 1.380(7) . ?
C51 C52 1.374(8) . ?
C52 C53 1.361(8) . ?
C53 C54 1.379(7) . ?
C1S O1S 1.432(7) . ?
C1S C2S 1.487(9) . ?
C2S C3S 1.495(9) . ?
C3S C4S 1.493(8) . ?
C4S O1S 1.434(6) . ?
C5S O2S 1.434(6) . ?
C5S C6S 1.471(8) . ?
C6S C7S 1.517(8) . ?
C7S C8S 1.503(8) . ?
C8S O2S 1.443(6) . ?
C9S O3S 1.396(7) . ?
C9S C10S 1.495(11) . ?
C10S C11S 1.411(12) . ?
C11S C12S 1.464(12) . ?
C12S O3S 1.434(8) . ?
C13S O4S 1.405(7) . ?
C13S C14S 1.453(10) . ?
C14S C15S 1.506(10) . ?
C15S C16S 1.510(9) . ?
C16S O4S 1.446(7) . ?
C17S O5S 1.388(7) . ?
C17S C18S 1.491(9) . ?
C18S C19S 1.473(9) . ?
C19S C20S 1.527(9) . ?
C20S O5S 1.419(8) . ?
Li1 O1S 1.923(8) . ?
Li1 O2S 1.940(9) . ?
Li1 O5 1.955(8) . ?
Li1 O3 1.984(9) . ?
Li1 Mn1 2.948(8) . ?
Li2 O4S 1.915(9) . ?
Li2 O3S 1.919(9) . ?
Li2 O6 1.927(9) . ?
Li2 O4 1.973(9) . ?
Li2 Mn1 2.920(8) . ?
Mn1 O1 1.898(3) . ?
Mn1 O2 1.917(3) . ?
Mn1 O4 1.959(3) . ?
Mn1 O5 1.970(3) . ?
Mn1 O6 2.154(3) . ?
Mn1 O3 2.161(3) . ?
N1 P2 1.580(4) . ?
N1 P1 1.580(4) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -176.1(4) . . . . ?
C6 C1 C2 C3 3.0(7) . . . . ?
O1 C1 C2 Br1 2.5(6) . . . . ?
C6 C1 C2 Br1 -178.4(3) . . . . ?
C1 C2 C3 C4 -1.4(7) . . . . ?
Br1 C2 C3 C4 -179.9(4) . . . . ?
C1 C2 C3 Br2 176.3(3) . . . . ?
Br1 C2 C3 Br2 -2.2(6) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
Br2 C3 C4 C5 -179.5(4) . . . . ?
C2 C3 C4 Br3 175.1(4) . . . . ?
Br2 C3 C4 Br3 -2.5(6) . . . . ?
C3 C4 C5 C6 3.5(7) . . . . ?
Br3 C4 C5 C6 -173.5(3) . . . . ?
C3 C4 C5 Br4 -176.9(4) . . . . ?
Br3 C4 C5 Br4 6.1(6) . . . . ?
C4 C5 C6 O2 178.1(4) . . . . ?
Br4 C5 C6 O2 -1.5(6) . . . . ?
C4 C5 C6 C1 -1.9(7) . . . . ?
Br4 C5 C6 C1 178.5(3) . . . . ?
O1 C1 C6 O2 -2.2(6) . . . . ?
C2 C1 C6 O2 178.6(4) . . . . ?
O1 C1 C6 C5 177.8(4) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
O3 C7 C8 C9 -176.7(4) . . . . ?
C12 C7 C8 C9 2.0(6) . . . . ?
Li1 C7 C8 C9 -133.5(4) . . . . ?
O3 C7 C8 Br5 0.7(6) . . . . ?
C12 C7 C8 Br5 179.4(3) . . . . ?
Li1 C7 C8 Br5 43.8(4) . . . . ?
C7 C8 C9 C10 -2.2(7) . . . . ?
Br5 C8 C9 C10 -179.4(3) . . . . ?
C7 C8 C9 Br6 176.1(3) . . . . ?
Br5 C8 C9 Br6 -1.2(5) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
Br6 C9 C10 C11 -178.0(3) . . . . ?
C8 C9 C10 Br7 179.9(3) . . . . ?
Br6 C9 C10 Br7 1.6(5) . . . . ?
C9 C10 C11 C12 1.9(7) . . . . ?
Br7 C10 C11 C12 -177.8(3) . . . . ?
C9 C10 C11 Br8 -179.0(3) . . . . ?
Br7 C10 C11 Br8 1.4(5) . . . . ?
C10 C11 C12 O4 177.0(4) . . . . ?
Br8 C11 C12 O4 -2.1(6) . . . . ?
C10 C11 C12 C7 -2.0(7) . . . . ?
Br8 C11 C12 C7 178.8(3) . . . . ?
O3 C7 C12 O4 -0.2(6) . . . . ?
C8 C7 C12 O4 -179.0(4) . . . . ?
Li1 C7 C12 O4 -46.0(5) . . . . ?
O3 C7 C12 C11 178.9(4) . . . . ?
C8 C7 C12 C11 0.1(6) . . . . ?
Li1 C7 C12 C11 133.1(4) . . . . ?
O5 C13 C14 C15 -178.7(4) . . . . ?
C18 C13 C14 C15 2.8(6) . . . . ?
O5 C13 C14 Br9 0.4(6) . . . . ?
C18 C13 C14 Br9 -178.1(3) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
Br9 C14 C15 C16 179.0(3) . . . . ?
C13 C14 C15 Br10 178.2(3) . . . . ?
Br9 C14 C15 Br10 -0.9(5) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
Br10 C15 C16 C17 179.1(3) . . . . ?
C14 C15 C16 Br11 176.9(3) . . . . ?
Br10 C15 C16 Br11 -3.2(5) . . . . ?
C15 C16 C17 C18 2.7(7) . . . . ?
Br11 C16 C17 C18 -175.0(3) . . . . ?
C15 C16 C17 Br12 -176.0(3) . . . . ?
Br11 C16 C17 Br12 6.3(5) . . . . ?
C16 C17 C18 O6 178.9(4) . . . . ?
Br12 C17 C18 O6 -2.4(6) . . . . ?
C16 C17 C18 C13 -1.8(6) . . . . ?
Br12 C17 C18 C13 176.9(3) . . . . ?
O5 C13 C18 O6 -0.2(6) . . . . ?
C14 C13 C18 O6 178.4(4) . . . . ?
O5 C13 C18 C17 -179.6(4) . . . . ?
C14 C13 C18 C17 -1.0(6) . . . . ?
C24 C19 C20 C21 -1.5(7) . . . . ?
P1 C19 C20 C21 174.0(4) . . . . ?
C19 C20 C21 C22 1.8(8) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
C21 C22 C23 C24 0.8(9) . . . . ?
C22 C23 C24 C19 -0.6(8) . . . . ?
C20 C19 C24 C23 0.9(8) . . . . ?
P1 C19 C24 C23 -174.7(4) . . . . ?
C30 C25 C26 C27 -1.8(8) . . . . ?
P1 C25 C26 C27 177.0(4) . . . . ?
C25 C26 C27 C28 1.5(8) . . . . ?
C26 C27 C28 C29 -0.4(9) . . . . ?
C27 C28 C29 C30 -0.5(11) . . . . ?
C28 C29 C30 C25 0.2(10) . . . . ?
C26 C25 C30 C29 0.9(9) . . . . ?
P1 C25 C30 C29 -177.9(5) . . . . ?
C36 C31 C32 C33 -1.0(7) . . . . ?
P1 C31 C32 C33 -175.2(4) . . . . ?
C31 C32 C33 C34 0.3(8) . . . . ?
C32 C33 C34 C35 1.1(8) . . . . ?
C33 C34 C35 C36 -1.7(9) . . . . ?
C34 C35 C36 C31 1.0(8) . . . . ?
C32 C31 C36 C35 0.4(7) . . . . ?
P1 C31 C36 C35 174.7(4) . . . . ?
C42 C37 C38 C39 -0.7(8) . . . . ?
P2 C37 C38 C39 -175.4(4) . . . . ?
C37 C38 C39 C40 0.7(8) . . . . ?
C38 C39 C40 C41 -0.9(9) . . . . ?
C39 C40 C41 C42 1.1(9) . . . . ?
C40 C41 C42 C37 -1.1(9) . . . . ?
C38 C37 C42 C41 0.9(8) . . . . ?
P2 C37 C42 C41 175.4(4) . . . . ?
C48 C43 C44 C45 0.0(8) . . . . ?
P2 C43 C44 C45 -176.7(4) . . . . ?
C43 C44 C45 C46 -1.1(8) . . . . ?
C44 C45 C46 C47 1.1(9) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C46 C47 C48 C43 -1.4(8) . . . . ?
C44 C43 C48 C47 1.3(8) . . . . ?
P2 C43 C48 C47 178.1(4) . . . . ?
C54 C49 C50 C51 -0.1(9) . . . . ?
P2 C49 C50 C51 178.5(5) . . . . ?
C49 C50 C51 C52 0.3(10) . . . . ?
C50 C51 C52 C53 -0.3(9) . . . . ?
C51 C52 C53 C54 0.0(9) . . . . ?
C52 C53 C54 C49 0.3(8) . . . . ?
C50 C49 C54 C53 -0.3(8) . . . . ?
P2 C49 C54 C53 -178.8(4) . . . . ?
O1S C1S C2S C3S 29.2(7) . . . . ?
C1S C2S C3S C4S -32.7(7) . . . . ?
C2S C3S C4S O1S 24.8(7) . . . . ?
O2S C5S C6S C7S 27.1(6) . . . . ?
C5S C6S C7S C8S -35.4(6) . . . . ?
C6S C7S C8S O2S 31.0(5) . . . . ?
O3S C9S C10S C11S 16.6(10) . . . . ?
C9S C10S C11S C12S -2.9(12) . . . . ?
C10S C11S C12S O3S -11.3(12) . . . . ?
O4S C13S C14S C15S -17.3(8) . . . . ?
C13S C14S C15S C16S 30.2(8) . . . . ?
C14S C15S C16S O4S -32.1(7) . . . . ?
O5S C17S C18S C19S 19.6(8) . . . . ?
C17S C18S C19S C20S 1.3(8) . . . . ?
C18S C19S C20S O5S -21.1(8) . . . . ?
O3 C7 Li1 O1S 54.5(5) . . . . ?
C8 C7 Li1 O1S -65.2(6) . . . . ?
C12 C7 Li1 O1S 157.6(5) . . . . ?
O3 C7 Li1 O2S 165.0(5) . . . . ?
C8 C7 Li1 O2S 45.3(4) . . . . ?
C12 C7 Li1 O2S -91.9(4) . . . . ?
O3 C7 Li1 O5 -83.0(4) . . . . ?
C8 C7 Li1 O5 157.3(4) . . . . ?
C12 C7 Li1 O5 20.2(5) . . . . ?
C8 C7 Li1 O3 -119.7(5) . . . . ?
C12 C7 Li1 O3 103.2(5) . . . . ?
O3 C7 Li1 Mn1 -51.8(3) . . . . ?
C8 C7 Li1 Mn1 -171.4(3) . . . . ?
C12 C7 Li1 Mn1 51.4(3) . . . . ?
O4S Li2 Mn1 O1 -72.4(5) . . . . ?
O3S Li2 Mn1 O1 102.2(5) . . . . ?
O6 Li2 Mn1 O1 21.1(4) . . . . ?
O4 Li2 Mn1 O1 -172.66(19) . . . . ?
O4S Li2 Mn1 O2 10.4(4) . . . . ?
O3S Li2 Mn1 O2 -175.0(5) . . . . ?
O6 Li2 Mn1 O2 104.0(2) . . . . ?
O4 Li2 Mn1 O2 -89.8(2) . . . . ?
O4S Li2 Mn1 O4 100.2(5) . . . . ?
O3S Li2 Mn1 O4 -85.1(5) . . . . ?
O6 Li2 Mn1 O4 -166.2(4) . . . . ?
O4S Li2 Mn1 O5 -164.0(4) . . . . ?
O3S Li2 Mn1 O5 10.6(5) . . . . ?
O6 Li2 Mn1 O5 -70.5(2) . . . . ?
O4 Li2 Mn1 O5 95.7(2) . . . . ?
O4S Li2 Mn1 O6 -93.6(5) . . . . ?
O3S Li2 Mn1 O6 81.1(5) . . . . ?
O4 Li2 Mn1 O6 166.2(4) . . . . ?
O4S Li2 Mn1 O3 114.2(4) . . . . ?
O3S Li2 Mn1 O3 -71.2(5) . . . . ?
O6 Li2 Mn1 O3 -152.25(19) . . . . ?
O4 Li2 Mn1 O3 14.0(3) . . . . ?
O4S Li2 Mn1 Li1 164.2(3) . . . . ?
O3S Li2 Mn1 Li1 -21.2(6) . . . . ?
O6 Li2 Mn1 Li1 -102.3(3) . . . . ?
O4 Li2 Mn1 Li1 63.9(3) . . . . ?
O1S Li1 Mn1 O1 16.9(4) . . . . ?
O2S Li1 Mn1 O1 -170.5(5) . . . . ?
O5 Li1 Mn1 O1 -91.5(2) . . . . ?
O3 Li1 Mn1 O1 112.1(2) . . . . ?
C7 Li1 Mn1 O1 139.94(18) . . . . ?
O1S Li1 Mn1 O2 -61.7(5) . . . . ?
O2S Li1 Mn1 O2 110.9(4) . . . . ?
O5 Li1 Mn1 O2 -170.1(2) . . . . ?
O3 Li1 Mn1 O2 33.5(4) . . . . ?
C7 Li1 Mn1 O2 61.4(3) . . . . ?
O1S Li1 Mn1 O4 -160.9(4) . . . . ?
O2S Li1 Mn1 O4 11.7(5) . . . . ?
O5 Li1 Mn1 O4 90.7(2) . . . . ?
O3 Li1 Mn1 O4 -65.6(2) . . . . ?
C7 Li1 Mn1 O4 -37.81(18) . . . . ?
O1S Li1 Mn1 O5 108.4(5) . . . . ?
O2S Li1 Mn1 O5 -79.0(5) . . . . ?
O3 Li1 Mn1 O5 -156.4(4) . . . . ?
C7 Li1 Mn1 O5 -128.5(3) . . . . ?
O1S Li1 Mn1 O6 112.9(4) . . . . ?
O2S Li1 Mn1 O6 -74.5(5) . . . . ?
O5 Li1 Mn1 O6 4.5(3) . . . . ?
O3 Li1 Mn1 O6 -151.84(18) . . . . ?
C7 Li1 Mn1 O6 -124.01(17) . . . . ?
O1S Li1 Mn1 O3 -95.3(5) . . . . ?
O2S Li1 Mn1 O3 77.4(4) . . . . ?
O5 Li1 Mn1 O3 156.4(4) . . . . ?
C7 Li1 Mn1 O3 27.84(18) . . . . ?
O1S Li1 Mn1 Li2 161.6(4) . . . . ?
O2S Li1 Mn1 Li2 -25.8(6) . . . . ?
O5 Li1 Mn1 Li2 53.2(3) . . . . ?
O3 Li1 Mn1 Li2 -103.2(3) . . . . ?
C7 Li1 Mn1 Li2 -75.4(3) . . . . ?
C2 C1 O1 Mn1 -179.0(4) . . . . ?
C6 C1 O1 Mn1 1.8(5) . . . . ?
O2 Mn1 O1 C1 -0.8(3) . . . . ?
O4 Mn1 O1 C1 13.2(16) . . . . ?
O5 Mn1 O1 C1 177.5(3) . . . . ?
O6 Mn1 O1 C1 97.9(3) . . . . ?
O3 Mn1 O1 C1 -101.8(3) . . . . ?
Li2 Mn1 O1 C1 84.0(4) . . . . ?
Li1 Mn1 O1 C1 -141.4(3) . . . . ?
C5 C6 O2 Mn1 -178.5(4) . . . . ?
C1 C6 O2 Mn1 1.4(5) . . . . ?
O1 Mn1 O2 C6 -0.4(3) . . . . ?
O4 Mn1 O2 C6 -179.1(3) . . . . ?
O5 Mn1 O2 C6 -15.9(13) . . . . ?
O6 Mn1 O2 C6 -96.5(3) . . . . ?
O3 Mn1 O2 C6 101.2(3) . . . . ?
Li2 Mn1 O2 C6 -136.9(3) . . . . ?
Li1 Mn1 O2 C6 78.8(4) . . . . ?
C8 C7 O3 Li1 80.7(5) . . . . ?
C12 C7 O3 Li1 -98.0(5) . . . . ?
C8 C7 O3 Mn1 -179.9(3) . . . . ?
C12 C7 O3 Mn1 1.4(5) . . . . ?
Li1 C7 O3 Mn1 99.4(3) . . . . ?
O1S Li1 O3 C7 -138.1(4) . . . . ?
O2S Li1 O3 C7 -15.6(5) . . . . ?
O5 Li1 O3 C7 96.0(4) . . . . ?
Mn1 Li1 O3 C7 111.4(3) . . . . ?
O1S Li1 O3 Mn1 110.5(4) . . . . ?
O2S Li1 O3 Mn1 -127.1(3) . . . . ?
O5 Li1 O3 Mn1 -15.4(2) . . . . ?
C7 Li1 O3 Mn1 -111.4(3) . . . . ?
O1 Mn1 O3 C7 173.7(3) . . . . ?
O2 Mn1 O3 C7 86.3(3) . . . . ?
O4 Mn1 O3 C7 -1.5(3) . . . . ?
O5 Mn1 O3 C7 -99.6(3) . . . . ?
O6 Mn1 O3 C7 -53.0(4) . . . . ?
Li2 Mn1 O3 C7 -11.0(3) . . . . ?
Li1 Mn1 O3 C7 -115.1(4) . . . . ?
O1 Mn1 O3 Li1 -71.2(3) . . . . ?
O2 Mn1 O3 Li1 -158.7(3) . . . . ?
O4 Mn1 O3 Li1 113.6(3) . . . . ?
O5 Mn1 O3 Li1 15.5(3) . . . . ?
O6 Mn1 O3 Li1 62.0(3) . . . . ?
Li2 Mn1 O3 Li1 104.1(3) . . . . ?
C11 C12 O4 Mn1 179.7(3) . . . . ?
C7 C12 O4 Mn1 -1.2(5) . . . . ?
C11 C12 O4 Li2 -19.8(9) . . . . ?
C7 C12 O4 Li2 159.3(6) . . . . ?
O1 Mn1 O4 C12 -114.5(14) . . . . ?
O2 Mn1 O4 C12 -100.5(3) . . . . ?
O5 Mn1 O4 C12 81.4(3) . . . . ?
O6 Mn1 O4 C12 160.2(3) . . . . ?
O3 Mn1 O4 C12 1.5(3) . . . . ?
Li2 Mn1 O4 C12 169.4(4) . . . . ?
Li1 Mn1 O4 C12 40.0(3) . . . . ?
O1 Mn1 O4 Li2 76.2(15) . . . . ?
O2 Mn1 O4 Li2 90.1(3) . . . . ?
O5 Mn1 O4 Li2 -88.0(3) . . . . ?
O6 Mn1 O4 Li2 -9.1(3) . . . . ?
O3 Mn1 O4 Li2 -167.9(3) . . . . ?
Li1 Mn1 O4 Li2 -129.4(3) . . . . ?
O4S Li2 O4 C12 94.4(7) . . . . ?
O3S Li2 O4 C12 -41.8(9) . . . . ?
O6 Li2 O4 C12 -152.3(5) . . . . ?
Mn1 Li2 O4 C12 -162.4(7) . . . . ?
O4S Li2 O4 Mn1 -103.2(4) . . . . ?
O3S Li2 O4 Mn1 120.6(4) . . . . ?
O6 Li2 O4 Mn1 10.1(3) . . . . ?
C14 C13 O5 Li1 9.4(9) . . . . ?
C18 C13 O5 Li1 -172.0(6) . . . . ?
C14 C13 O5 Mn1 167.0(3) . . . . ?
C18 C13 O5 Mn1 -14.4(5) . . . . ?
O1S Li1 O5 C13 60.0(9) . . . . ?
O2S Li1 O5 C13 -76.1(7) . . . . ?
O3 Li1 O5 C13 176.5(5) . . . . ?
C7 Li1 O5 C13 -157.8(5) . . . . ?
Mn1 Li1 O5 C13 159.4(7) . . . . ?
O1S Li1 O5 Mn1 -99.4(5) . . . . ?
O2S Li1 O5 Mn1 124.5(4) . . . . ?
O3 Li1 O5 Mn1 17.1(3) . . . . ?
C7 Li1 O5 Mn1 42.8(2) . . . . ?
O1 Mn1 O5 C13 -81.0(3) . . . . ?
O2 Mn1 O5 C13 -65.6(12) . . . . ?
O4 Mn1 O5 C13 97.5(3) . . . . ?
O6 Mn1 O5 C13 16.1(3) . . . . ?
O3 Mn1 O5 C13 176.3(3) . . . . ?
Li2 Mn1 O5 C13 55.3(3) . . . . ?
Li1 Mn1 O5 C13 -167.8(4) . . . . ?
O1 Mn1 O5 Li1 86.8(3) . . . . ?
O2 Mn1 O5 Li1 102.3(11) . . . . ?
O4 Mn1 O5 Li1 -94.6(3) . . . . ?
O6 Mn1 O5 Li1 -176.1(3) . . . . ?
O3 Mn1 O5 Li1 -15.8(3) . . . . ?
Li2 Mn1 O5 Li1 -136.9(3) . . . . ?
C17 C18 O6 Li2 89.6(5) . . . . ?
C13 C18 O6 Li2 -89.8(5) . . . . ?
C17 C18 O6 Mn1 -167.7(3) . . . . ?
C13 C18 O6 Mn1 12.9(4) . . . . ?
O4S Li2 O6 C18 -138.2(4) . . . . ?
O3S Li2 O6 C18 -12.8(6) . . . . ?
O4 Li2 O6 C18 102.8(4) . . . . ?
Mn1 Li2 O6 C18 112.0(3) . . . . ?
O4S Li2 O6 Mn1 109.8(4) . . . . ?
O3S Li2 O6 Mn1 -124.8(4) . . . . ?
O4 Li2 O6 Mn1 -9.2(3) . . . . ?
O1 Mn1 O6 C18 71.8(3) . . . . ?
O2 Mn1 O6 C18 157.8(3) . . . . ?
O4 Mn1 O6 C18 -113.5(3) . . . . ?
O5 Mn1 O6 C18 -15.6(3) . . . . ?
O3 Mn1 O6 C18 -62.5(4) . . . . ?
Li2 Mn1 O6 C18 -122.7(4) . . . . ?
Li1 Mn1 O6 C18 -18.7(3) . . . . ?
O1 Mn1 O6 Li2 -165.5(3) . . . . ?
O2 Mn1 O6 Li2 -79.4(3) . . . . ?
O4 Mn1 O6 Li2 9.3(3) . . . . ?
O5 Mn1 O6 Li2 107.1(3) . . . . ?
O3 Mn1 O6 Li2 60.3(4) . . . . ?
Li1 Mn1 O6 Li2 104.1(3) . . . . ?
C2S C1S O1S C4S -13.9(6) . . . . ?
C2S C1S O1S Li1 146.4(5) . . . . ?
C3S C4S O1S C1S -7.1(6) . . . . ?
C3S C4S O1S Li1 -165.7(5) . . . . ?
O2S Li1 O1S C1S 138.1(4) . . . . ?
O5 Li1 O1S C1S 1.4(8) . . . . ?
O3 Li1 O1S C1S -101.0(5) . . . . ?
C7 Li1 O1S C1S -123.8(5) . . . . ?
Mn1 Li1 O1S C1S -48.1(6) . . . . ?
O2S Li1 O1S C4S -65.4(6) . . . . ?
O5 Li1 O1S C4S 158.0(5) . . . . ?
O3 Li1 O1S C4S 55.6(6) . . . . ?
C7 Li1 O1S C4S 32.7(8) . . . . ?
Mn1 Li1 O1S C4S 108.5(5) . . . . ?
C6S C5S O2S C8S -7.9(6) . . . . ?
C6S C5S O2S Li1 -167.2(5) . . . . ?
C7S C8S O2S C5S -15.1(5) . . . . ?
C7S C8S O2S Li1 145.9(4) . . . . ?
O1S Li1 O2S C5S -2.6(7) . . . . ?
O5 Li1 O2S C5S 139.7(4) . . . . ?
O3 Li1 O2S C5S -127.3(4) . . . . ?
C7 Li1 O2S C5S -134.1(4) . . . . ?
Mn1 Li1 O2S C5S -175.8(4) . . . . ?
O1S Li1 O2S C8S -160.0(4) . . . . ?
O5 Li1 O2S C8S -17.6(6) . . . . ?
O3 Li1 O2S C8S 75.4(5) . . . . ?
C7 Li1 O2S C8S 68.6(4) . . . . ?
Mn1 Li1 O2S C8S 26.8(6) . . . . ?
C10S C9S O3S C12S -24.9(8) . . . . ?
C10S C9S O3S Li2 149.2(6) . . . . ?
C11S C12S O3S C9S 22.1(8) . . . . ?
C11S C12S O3S Li2 -151.1(7) . . . . ?
O4S Li2 O3S C9S -156.6(5) . . . . ?
O6 Li2 O3S C9S 79.0(6) . . . . ?
O4 Li2 O3S C9S -18.4(7) . . . . ?
Mn1 Li2 O3S C9S 28.5(7) . . . . ?
O4S Li2 O3S C12S 16.0(8) . . . . ?
O6 Li2 O3S C12S -108.4(6) . . . . ?
O4 Li2 O3S C12S 154.1(6) . . . . ?
Mn1 Li2 O3S C12S -158.9(5) . . . . ?
C14S C13S O4S C16S -3.4(8) . . . . ?
C14S C13S O4S Li2 167.3(5) . . . . ?
C15S C16S O4S C13S 22.6(7) . . . . ?
C15S C16S O4S Li2 -148.8(5) . . . . ?
O3S Li2 O4S C13S 37.5(8) . . . . ?
O6 Li2 O4S C13S 160.7(5) . . . . ?
O4 Li2 O4S C13S -99.4(6) . . . . ?
Mn1 Li2 O4S C13S -147.1(5) . . . . ?
O3S Li2 O4S C16S -152.9(5) . . . . ?
O6 Li2 O4S C16S -29.6(7) . . . . ?
O4 Li2 O4S C16S 70.2(6) . . . . ?
Mn1 Li2 O4S C16S 22.5(6) . . . . ?
C18S C17S O5S C20S -33.9(7) . . . . ?
C19S C20S O5S C17S 34.1(7) . . . . ?
P2 N1 P1 C31 -12.3(5) . . . . ?
P2 N1 P1 C19 -129.9(4) . . . . ?
P2 N1 P1 C25 108.2(4) . . . . ?
C36 C31 P1 N1 -85.5(4) . . . . ?
C32 C31 P1 N1 88.7(4) . . . . ?
C36 C31 P1 C19 34.5(4) . . . . ?
C32 C31 P1 C19 -151.3(4) . . . . ?
C36 C31 P1 C25 151.9(4) . . . . ?
C32 C31 P1 C25 -33.9(4) . . . . ?
C24 C19 P1 N1 175.6(4) . . . . ?
C20 C19 P1 N1 0.0(5) . . . . ?
C24 C19 P1 C31 51.5(4) . . . . ?
C20 C19 P1 C31 -124.1(4) . . . . ?
C24 C19 P1 C25 -62.9(4) . . . . ?
C20 C19 P1 C25 121.5(4) . . . . ?
C26 C25 P1 N1 -164.7(4) . . . . ?
C30 C25 P1 N1 14.1(5) . . . . ?
C26 C25 P1 C31 -38.9(5) . . . . ?
C30 C25 P1 C31 139.9(4) . . . . ?
C26 C25 P1 C19 74.4(5) . . . . ?
C30 C25 P1 C19 -106.7(4) . . . . ?
P1 N1 P2 C43 -26.8(5) . . . . ?
P1 N1 P2 C49 96.4(4) . . . . ?
P1 N1 P2 C37 -147.1(4) . . . . ?
C44 C43 P2 N1 108.1(4) . . . . ?
C48 C43 P2 N1 -68.6(4) . . . . ?
C44 C43 P2 C49 -16.5(5) . . . . ?
C48 C43 P2 C49 166.8(4) . . . . ?
C44 C43 P2 C37 -130.2(4) . . . . ?
C48 C43 P2 C37 53.1(4) . . . . ?
C50 C49 P2 N1 -34.4(5) . . . . ?
C54 C49 P2 N1 144.2(4) . . . . ?
C50 C49 P2 C43 92.2(5) . . . . ?
C54 C49 P2 C43 -89.3(4) . . . . ?
C50 C49 P2 C37 -153.3(4) . . . . ?
C54 C49 P2 C37 25.3(5) . . . . ?
C38 C37 P2 N1 -35.5(5) . . . . ?
C42 C37 P2 N1 149.9(4) . . . . ?
C38 C37 P2 C43 -160.1(4) . . . . ?
C42 C37 P2 C43 25.3(5) . . . . ?
C38 C37 P2 C49 84.4(4) . . . . ?
C42 C37 P2 C49 -90.3(4) . . . . ?
