#------------------------------------------------------------------------------
#$Date: 2017-02-04 04:19:17 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/68/4086819.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_4086819
loop_
_publ_author_name
'Agnew, Douglas W.'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 Controlled cis Labilization of CO from Manganese(I) Mixed
 Carbonyl/Isocyanide Complexes: An Entry Point to Coordinatively
 Unsaturated Metallo-Lewis Acids
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              363
_journal_paper_doi               10.1021/acs.organomet.6b00792
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C67 H74 F3 Mn N2 O5, C2 H5 O0.5'
_chemical_formula_sum            'C69 H79 F3 Mn N2 O5.5'
_chemical_formula_weight         1136.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_date             2016-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 117.2250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5450(4)
_cell_length_b                   16.6493(3)
_cell_length_c                   20.6945(4)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.45
_cell_volume                     6294.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65026
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_min         2.230
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_recrystallization_method
'grown from concentrated et2o solution at -40C'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         12643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0561P)²+4.1395P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10680
_reflns_number_total             12643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00792_si_002.cif
_cod_data_source_block           jfig1020
_cod_depositor_comments
'Adding full bibliography for 4086816--4086827.cif.'
_cod_original_cell_volume        6294.5(2)
_cod_original_formula_sum        'C69 H79 F3 Mn N2 O5.50'
_cod_database_code               4086819
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Sof(H49A)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C50)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(H49)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C50A)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(O4A)=Sof(O5A)=Sof(C1A)=Sof(F3A)=1-FVAR(2)
 Sof(O4)=Sof(O5)=Sof(C1)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(H61A)=Sof(C63)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C62)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=1-FVAR(3)
 Sof(H61)=Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63A)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=FVAR(3)
 Fixed Sof: H1SD(0.5) H1SE(0.5) H1SF(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5)
 C3S(0.5) H3SA(0.5) H3SB(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5)
3.a Ternary CH refined with riding coordinates:
 C31(H31), C28(H28), C19(H19), C0AA(H0AA), C46(H46), C49(H49), C49(H49A),
 C58(H58), C61(H61), C61(H61A)
3.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C2S(H2SA,H2SB)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C25(H25), C24(H24), C9(H9), C10(H10), C11(H11), C17(H17), C16(H16),
 C15(H15), C42(H42), C43(H43), C44(H44), C36(H36), C37(H37), C38(H38), C54(H54),
  C55(H55), C56(H56)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C29(H29A,H29B,H29C), C21(H21A,H21B,
 H21C), C20(H20A,H20B,H20C), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC),
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C50A(H50A,H50B,
 H50C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62A(H62A,H62B,H62C),
 C63A(H63A,H63B,H63C), C30(H30A,H30B,H30C), C51A(H51D,H51E,H51F), C50(H50D,H50E,
 H50F), C1S(H1SD,H1SE,H1SF), C1S(H1SA,H1SB,H1SC), C63(H63D,H63E,H63F), C62(H62D,
 H62E,H62F)
;
_olex2_submission_original_sample_id JFig1020
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.28282(2) 0.55313(2) 0.24472(2) 0.02198(8) Uani 1 1 d . . . . .
F1A F 0.0118(3) 0.6529(5) 0.1031(4) 0.0494(12) Uani 0.751(4) 1 d . . . A 2
F2A F 0.0864(5) 0.7401(6) 0.0973(6) 0.052(2) Uani 0.751(4) 1 d . . . A 2
O1 O 0.24891(10) 0.46153(10) 0.10805(10) 0.0521(4) Uani 1 1 d . . . . .
O2 O 0.33542(11) 0.64170(12) 0.38631(10) 0.0635(5) Uani 1 1 d . . . . .
O3 O 0.42076(9) 0.46340(11) 0.31871(11) 0.0587(5) Uani 1 1 d . . . . .
O4A O 0.12266(11) 0.56337(14) 0.10840(12) 0.0549(8) Uani 0.751(4) 1 d . . . A 1
N1 N 0.35248(7) 0.67797(8) 0.18561(8) 0.0190(3) Uani 1 1 d . . . . .
C4 C 0.25721(11) 0.49739(12) 0.15780(12) 0.0338(4) Uani 1 1 d . . . . .
C6 C 0.32731(9) 0.63199(10) 0.20973(10) 0.0214(3) Uani 1 1 d . . . . .
C7 C 0.38097(8) 0.73558(9) 0.15641(9) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.41568(8) 0.80291(9) 0.19943(9) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.42579(9) 0.81062(9) 0.27577(9) 0.0213(3) Uani 1 1 d . . . . .
C27 C 0.36927(10) 0.84237(11) 0.28827(11) 0.0275(4) Uani 1 1 d . . . . .
C26 C 0.38002(12) 0.84576(12) 0.36034(12) 0.0355(5) Uani 1 1 d . . . . .
H26 H 0.3425 0.8667 0.3702 0.043 Uiso 1 1 calc R . . . .
C25 C 0.44407(13) 0.81913(12) 0.41667(11) 0.0374(5) Uani 1 1 d . . . . .
H25 H 0.4499 0.8206 0.4649 0.045 Uiso 1 1 calc R . . . .
C24 C 0.49997(12) 0.79025(11) 0.40392(11) 0.0342(5) Uani 1 1 d . . . . .
H24 H 0.5444 0.7732 0.4437 0.041 Uiso 1 1 calc R . . . .
C23 C 0.49241(10) 0.78564(10) 0.33370(10) 0.0263(4) Uani 1 1 d . . . . .
C31 C 0.55505(11) 0.75249(12) 0.32129(11) 0.0324(4) Uani 1 1 d . . . . .
H31 H 0.5506 0.7765 0.2752 0.039 Uiso 1 1 calc R . . . .
C32 C 0.63100(12) 0.77387(14) 0.38178(14) 0.0482(6) Uani 1 1 d . . . . .
H32A H 0.6344 0.8321 0.3895 0.072 Uiso 1 1 calc GR . . . .
H32B H 0.6684 0.7565 0.3678 0.072 Uiso 1 1 calc GR . . . .
H32C H 0.6389 0.7467 0.4268 0.072 Uiso 1 1 calc GR . . . .
C33 C 0.54784(12) 0.66162(13) 0.31094(12) 0.0408(5) Uani 1 1 d . . . . .
H33A H 0.5522 0.6363 0.3555 0.061 Uiso 1 1 calc GR . . . .
H33B H 0.5867 0.6415 0.3002 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.5000 0.6487 0.2705 0.061 Uiso 1 1 calc GR . . . .
C28 C 0.29915(10) 0.87537(13) 0.22769(12) 0.0348(5) Uani 1 1 d . . . . .
H28 H 0.2998 0.8646 0.1804 0.042 Uiso 1 1 calc R . . B 2
C29 C 0.29393(15) 0.96629(14) 0.23539(16) 0.0549(6) Uani 1 1 d . . . . .
H29A H 0.2491 0.9865 0.1947 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.3365 0.9924 0.2351 0.082 Uiso 1 1 calc GR . . . .
H29C H 0.2928 0.9781 0.2813 0.082 Uiso 1 1 calc GR . . . .
C9 C 0.44261(9) 0.86061(9) 0.16911(9) 0.0193(3) Uani 1 1 d . . . . .
H9 H 0.4662 0.9071 0.1964 0.023 Uiso 1 1 calc R . . . .
C10 C 0.43540(9) 0.85108(9) 0.09975(9) 0.0196(3) Uani 1 1 d . . . . .
H10 H 0.4538 0.8912 0.0799 0.024 Uiso 1 1 calc R . . . .
C11 C 0.40154(9) 0.78358(9) 0.05892(9) 0.0185(3) Uani 1 1 d . . . . .
H11 H 0.3972 0.7781 0.0114 0.022 Uiso 1 1 calc R . . . .
C12 C 0.37382(8) 0.72361(9) 0.08650(9) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.33919(9) 0.65002(9) 0.04210(9) 0.0193(3) Uani 1 1 d . . . . .
C18 C 0.37970(10) 0.57837(10) 0.05597(10) 0.0225(4) Uani 1 1 d . . . . .
C19 C 0.45771(10) 0.57068(10) 0.11696(10) 0.0250(4) Uani 1 1 d . . . . .
H19 H 0.4730 0.6241 0.1415 0.030 Uiso 1 1 calc R . . . .
C21 C 0.46196(11) 0.50929(11) 0.17355(11) 0.0329(4) Uani 1 1 d . . . . .
H21A H 0.4277 0.5243 0.1923 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.5118 0.5081 0.2136 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.4491 0.4560 0.1511 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.51191(12) 0.54673(15) 0.08865(13) 0.0435(5) Uani 1 1 d . . . . .
H20A H 0.4999 0.4929 0.0673 0.065 Uiso 1 1 calc GR . . . .
H20B H 0.5617 0.5468 0.1289 0.065 Uiso 1 1 calc GR . . . .
H20C H 0.5089 0.5852 0.0515 0.065 Uiso 1 1 calc GR . . . .
C17 C 0.34745(11) 0.51212(10) 0.01154(11) 0.0307(4) Uani 1 1 d . . . . .
H17 H 0.3744 0.4635 0.0199 0.037 Uiso 1 1 calc R . . . .
C16 C 0.27728(12) 0.51599(11) -0.04413(11) 0.0346(5) Uani 1 1 d . . . . .
H16 H 0.2560 0.4701 -0.0736 0.042 Uiso 1 1 calc R . . . .
C15 C 0.23744(10) 0.58655(11) -0.05752(11) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.1889 0.5884 -0.0960 0.037 Uiso 1 1 calc R . . . .
C14 C 0.26739(9) 0.65466(10) -0.01551(10) 0.0231(4) Uani 1 1 d . . . . .
C0AA C 0.22195(9) 0.73098(10) -0.03011(10) 0.0262(4) Uani 1 1 d . . . . .
H0AA H 0.2562 0.7777 -0.0171 0.031 Uiso 1 1 calc R . . . .
C1AA C 0.16506(13) 0.74094(14) -0.10954(13) 0.0469(6) Uani 1 1 d . . . . .
H1AA H 0.1892 0.7370 -0.1408 0.070 Uiso 1 1 calc GR . . . .
H1AB H 0.1415 0.7936 -0.1162 0.070 Uiso 1 1 calc GR . . . .
H1AC H 0.1280 0.6986 -0.1226 0.070 Uiso 1 1 calc GR . . . .
C2AA C 0.18443(11) 0.73386(12) 0.01871(12) 0.0368(5) Uani 1 1 d . . . . .
H2AA H 0.1507 0.6883 0.0074 0.055 Uiso 1 1 calc GR . . . .
H2AB H 0.1570 0.7842 0.0104 0.055 Uiso 1 1 calc GR . . . .
H2AC H 0.2214 0.7309 0.0697 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.31319(12) 0.60920(13) 0.33239(12) 0.0371(5) Uani 1 1 d . . . . .
C3 C 0.36613(11) 0.49679(12) 0.28887(12) 0.0334(5) Uani 1 1 d . . . . .
O5A O 0.19499(16) 0.62764(14) 0.21185(16) 0.0273(5) Uani 0.751(4) 1 d . . . A 1
C1A C 0.13795(17) 0.61607(16) 0.15345(16) 0.0280(6) Uani 0.751(4) 1 d . . . A 1
C3AA C 0.08110(11) 0.68445(13) 0.14119(13) 0.0383(5) Uani 1 1 d . . . . .
C5 C 0.22715(9) 0.47688(10) 0.27027(10) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.19294(7) 0.43085(8) 0.28365(8) 0.0228(3) Uani 1 1 d . . . . .
C34 C 0.16093(9) 0.37158(10) 0.30808(10) 0.0240(4) Uani 1 1 d . . . . .
C35 C 0.20564(10) 0.33387(10) 0.37416(10) 0.0246(4) Uani 1 1 d . . . . .
C40 C 0.28407(10) 0.35832(10) 0.41691(10) 0.0248(4) Uani 1 1 d . . . . .
C41 C 0.30249(10) 0.41960(11) 0.46876(11) 0.0302(4) Uani 1 1 d . . . . .
C42 C 0.37597(12) 0.44248(12) 0.50637(12) 0.0382(5) Uani 1 1 d . . . . .
H42 H 0.3897 0.4841 0.5416 0.046 Uiso 1 1 calc R . . . .
C43 C 0.42894(11) 0.40568(13) 0.49327(12) 0.0401(5) Uani 1 1 d . . . . .
H43 H 0.4786 0.4222 0.5193 0.048 Uiso 1 1 calc R . . . .
C44 C 0.41007(10) 0.34506(12) 0.44259(12) 0.0340(5) Uani 1 1 d . . . . .
H44 H 0.4471 0.3196 0.4344 0.041 Uiso 1 1 calc R . . . .
C45 C 0.33749(10) 0.32046(11) 0.40308(11) 0.0275(4) Uani 1 1 d . . . . .
C46 C 0.31707(11) 0.25280(12) 0.34817(12) 0.0335(4) Uani 1 1 d . . . . .
H46 H 0.2643 0.2598 0.3126 0.040 Uiso 1 1 calc R . . . .
C48 C 0.32439(18) 0.17230(14) 0.38655(17) 0.0616(7) Uani 1 1 d . . . . .
H48A H 0.3760 0.1622 0.4199 0.092 Uiso 1 1 calc GR . . . .
H48B H 0.3057 0.1292 0.3503 0.092 Uiso 1 1 calc GR . . . .
H48C H 0.2961 0.1739 0.4140 0.092 Uiso 1 1 calc GR . . . .
C47 C 0.36078(18) 0.25205(18) 0.30540(18) 0.0655(8) Uani 1 1 d . . . . .
H47A H 0.3555 0.3040 0.2812 0.098 Uiso 1 1 calc GR . . . .
H47B H 0.3424 0.2093 0.2689 0.098 Uiso 1 1 calc GR . . . .
H47C H 0.4125 0.2424 0.3386 0.098 Uiso 1 1 calc GR . . . .
C49 C 0.24506(12) 0.45938(12) 0.48482(12) 0.0373(5) Uani 1 1 d . . . . .
H49 H 0.1969 0.4314 0.4579 0.045 Uiso 0.547(17) 1 calc R . . C 1
H49A H 0.1970 0.4465 0.4423 0.045 Uiso 0.453(17) 1 calc R . . C 2
C51 C 0.2388(5) 0.5486(5) 0.4587(6) 0.0460(18) Uani 0.547(17) 1 d . . . C 1
H51A H 0.2864 0.5751 0.4847 0.069 Uiso 0.547(17) 1 calc GR . . C 1
H51B H 0.2026 0.5769 0.4688 0.069 Uiso 0.547(17) 1 calc GR . . C 1
H51C H 0.2234 0.5497 0.4064 0.069 Uiso 0.547(17) 1 calc GR . . C 1
C50A C 0.2694(5) 0.4567(7) 0.5652(4) 0.058(2) Uani 0.547(17) 1 d . . . C 1
H50A H 0.2790 0.4009 0.5821 0.088 Uiso 0.547(17) 1 calc GR . . C 1
H50B H 0.2308 0.4789 0.5753 0.088 Uiso 0.547(17) 1 calc GR . . C 1
H50C H 0.3141 0.4885 0.5906 0.088 Uiso 0.547(17) 1 calc GR . . C 1
C36 C 0.17470(11) 0.27389(11) 0.39788(12) 0.0304(4) Uani 1 1 d . . . . .
H36 H 0.2035 0.2475 0.4427 0.036 Uiso 1 1 calc R . . . .
C37 C 0.10173(11) 0.25214(12) 0.35637(13) 0.0358(5) Uani 1 1 d . . . . .
H37 H 0.0813 0.2105 0.3728 0.043 Uiso 1 1 calc R . . . .
C38 C 0.05891(11) 0.29073(12) 0.29149(12) 0.0354(5) Uani 1 1 d . . . . .
H38 H 0.0092 0.2753 0.2640 0.043 Uiso 1 1 calc R . . . .
C39 C 0.08717(10) 0.35184(11) 0.26556(11) 0.0290(4) Uani 1 1 d . . . . .
C52 C 0.04010(10) 0.39365(12) 0.19544(11) 0.0314(4) Uani 1 1 d . . . . .
C53 C 0.04203(11) 0.36833(13) 0.13155(12) 0.0362(5) Uani 1 1 d . . . . .
C58 C 0.08957(12) 0.29793(15) 0.13232(13) 0.0442(5) Uani 1 1 d . . . . .
H58 H 0.1315 0.2942 0.1823 0.053 Uiso 1 1 calc R . . . .
C59 C 0.12123(15) 0.30677(18) 0.07852(17) 0.0614(7) Uani 1 1 d . . . . .
H59A H 0.0818 0.3013 0.0288 0.092 Uiso 1 1 calc GR . . . .
H59B H 0.1580 0.2649 0.0879 0.092 Uiso 1 1 calc GR . . . .
H59C H 0.1441 0.3597 0.0845 0.092 Uiso 1 1 calc GR . . . .
C60 C 0.04587(17) 0.21992(15) 0.11734(18) 0.0618(7) Uani 1 1 d . . . . .
H60A H 0.0295 0.2122 0.1546 0.093 Uiso 1 1 calc GR . . . .
H60B H 0.0769 0.1747 0.1184 0.093 Uiso 1 1 calc GR . . . .
H60C H 0.0032 0.2229 0.0694 0.093 Uiso 1 1 calc GR . . . .
C54 C -0.00402(12) 0.40646(14) 0.06650(13) 0.0423(5) Uani 1 1 d . . . . .
H54 H -0.0035 0.3901 0.0228 0.051 Uiso 1 1 calc R . . . .
C55 C -0.05029(12) 0.46748(14) 0.06449(13) 0.0441(5) Uani 1 1 d . . . . .
H55 H -0.0814 0.4925 0.0196 0.053 Uiso 1 1 calc R . . . .
C56 C -0.05152(12) 0.49222(13) 0.12740(13) 0.0410(5) Uani 1 1 d . . . . .
H56 H -0.0834 0.5345 0.1254 0.049 Uiso 1 1 calc R . . . .
C57 C -0.00666(11) 0.45612(12) 0.19403(12) 0.0344(5) Uani 1 1 d . . . . .
C61 C -0.00736(11) 0.48584(13) 0.26310(12) 0.0381(5) Uani 1 1 d . . . . .
H61 H 0.0132 0.4427 0.3008 0.046 Uiso 0.77(2) 1 calc R . . D 1
H61A H 0.0289 0.4513 0.3028 0.046 Uiso 0.23(2) 1 calc R . . D 2
C62A C 0.0413(4) 0.5602(5) 0.2908(4) 0.0496(15) Uani 0.77(2) 1 d . . . D 1
H62A H 0.0910 0.5469 0.2990 0.074 Uiso 0.77(2) 1 calc GR . . D 1
H62B H 0.0427 0.5781 0.3366 0.074 Uiso 0.77(2) 1 calc GR . . D 1
H62C H 0.0215 0.6032 0.2547 0.074 Uiso 0.77(2) 1 calc GR . . D 1
C63A C -0.0844(4) 0.5082(8) 0.2532(4) 0.0672(19) Uani 0.77(2) 1 d . . . D 1
H63A H -0.1045 0.5520 0.2180 0.101 Uiso 0.77(2) 1 calc GR . . D 1
H63B H -0.0810 0.5254 0.3000 0.101 Uiso 0.77(2) 1 calc GR . . D 1
H63C H -0.1166 0.4613 0.2356 0.101 Uiso 0.77(2) 1 calc GR . . D 1
O4 O 0.1639(4) 0.6439(5) 0.2676(4) 0.052(2) Uani 0.249(4) 1 d . . . A 2
O5 O 0.1884(5) 0.6113(4) 0.1759(5) 0.0295(18) Uani 0.249(4) 1 d . . . A 2
F3A F 0.08479(13) 0.71745(18) 0.19861(13) 0.0464(6) Uani 0.751(4) 1 d . . . A 1
C1 C 0.1539(7) 0.6448(5) 0.2043(6) 0.031(2) Uani 0.249(4) 1 d . . . A 2
F1 F 0.0283(9) 0.6444(14) 0.1254(11) 0.050(4) Uani 0.249(4) 1 d . . . A 1
F2 F 0.0891(12) 0.7212(16) 0.0926(15) 0.039(4) Uani 0.249(4) 1 d . . . A 1
F3 F 0.0713(4) 0.7557(5) 0.1812(5) 0.0495(19) Uani 0.249(4) 1 d . . . A 2
C30 C 0.23128(13) 0.83546(15) 0.22532(19) 0.0615(8) Uani 1 1 d . . . E 2
H30A H 0.1876 0.8551 0.1830 0.092 Uiso 1 1 calc GR . . E 2
H30B H 0.2277 0.8486 0.2697 0.092 Uiso 1 1 calc GR . . E 2
H30C H 0.2350 0.7771 0.2217 0.092 Uiso 1 1 calc GR . . E 2
C51A C 0.2456(6) 0.5488(6) 0.4929(9) 0.052(3) Uani 0.453(17) 1 d . . . C 2
H51D H 0.2886 0.5648 0.5376 0.079 Uiso 0.453(17) 1 calc GR . . C 2
H51E H 0.2011 0.5658 0.4952 0.079 Uiso 0.453(17) 1 calc GR . . C 2
H51F H 0.2475 0.5743 0.4510 0.079 Uiso 0.453(17) 1 calc GR . . C 2
C50 C 0.2418(6) 0.4193(7) 0.5532(5) 0.051(2) Uani 0.453(17) 1 d . . . C 2
H50D H 0.2325 0.3616 0.5446 0.076 Uiso 0.453(17) 1 calc GR . . C 2
H50E H 0.2022 0.4440 0.5603 0.076 Uiso 0.453(17) 1 calc GR . . C 2
H50F H 0.2885 0.4277 0.5967 0.076 Uiso 0.453(17) 1 calc GR . . C 2
O1S O 0.0000 1.0000 0.0000 0.145(2) Uani 1 2 d S T P . .
C1S C -0.0398(3) 0.8967(3) 0.0464(3) 0.1238(18) Uani 1 1 d . . . . .
H1SD H -0.0634 0.9384 0.0617 0.186 Uiso 0.5 1 calc GR . . F 2
H1SE H -0.0253 0.8520 0.0810 0.186 Uiso 0.5 1 calc GR . . F 2
H1SF H -0.0741 0.8773 -0.0021 0.186 Uiso 0.5 1 calc GR . . F 2
H1SA H -0.0610 0.8573 0.0070 0.186 Uiso 0.5 1 calc GR . . F 1
H1SB H -0.0662 0.8950 0.0756 0.186 Uiso 0.5 1 calc GR . . F 1
H1SC H 0.0119 0.8839 0.0773 0.186 Uiso 0.5 1 calc GR . . F 1
C3S C 0.0235(4) 0.9292(3) 0.0444(4) 0.0783(19) Uani 0.5 1 d . . . G 2
H3SA H 0.0445 0.8898 0.0233 0.094 Uiso 0.5 1 calc R . . G 2
H3SB H 0.0612 0.9429 0.0941 0.094 Uiso 0.5 1 calc R . . G 2
C2S C -0.0454(6) 0.9721(5) 0.0176(6) 0.112(3) Uani 0.5 1 d . . . G 1
H2SA H -0.0935 0.9745 -0.0262 0.134 Uiso 0.5 1 calc R . . G 1
H2SB H -0.0481 1.0101 0.0531 0.134 Uiso 0.5 1 calc R . . G 1
C63 C -0.0808(10) 0.467(2) 0.2604(12) 0.054(5) Uani 0.23(2) 1 d . . . D 2
H63D H -0.1202 0.4893 0.2160 0.081 Uiso 0.23(2) 1 calc GR . . D 2
H63E H -0.0829 0.4900 0.3029 0.081 Uiso 0.23(2) 1 calc GR . . D 2
H63F H -0.0868 0.4083 0.2605 0.081 Uiso 0.23(2) 1 calc GR . . D 2
C62 C 0.0179(19) 0.5720(15) 0.2864(16) 0.056(6) Uani 0.23(2) 1 d . . . D 2
H62D H 0.0618 0.5828 0.2805 0.084 Uiso 0.23(2) 1 calc GR . . D 2
H62E H 0.0292 0.5791 0.3375 0.084 Uiso 0.23(2) 1 calc GR . . D 2
H62F H -0.0211 0.6093 0.2562 0.084 Uiso 0.23(2) 1 calc GR . . D 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 Mn1 C6 87.11(8) . .
C4 Mn1 C2 177.19(9) . .
C4 Mn1 O5A 99.48(11) . .
C4 Mn1 C5 89.76(8) . .
C4 Mn1 O5 78.8(3) . .
C6 Mn1 O5A 87.67(9) . .
C6 Mn1 C5 173.25(7) . .
C6 Mn1 O5 82.93(19) . .
C2 Mn1 C6 91.11(8) . .
C2 Mn1 O5A 82.62(11) . .
C2 Mn1 C5 92.23(8) . .
C2 Mn1 O5 103.1(3) . .
C3 Mn1 C4 90.76(10) . .
C3 Mn1 C6 92.40(7) . .
C3 Mn1 C2 87.13(10) . .
C3 Mn1 O5A 169.75(11) . .
C3 Mn1 C5 93.62(8) . .
C3 Mn1 O5 168.7(3) . .
C5 Mn1 O5A 86.95(9) . .
C5 Mn1 O5 90.60(19) . .
C6 N1 C7 177.88(16) . .
O1 C4 Mn1 173.10(19) . .
N1 C6 Mn1 176.95(16) . .
N1 C7 C8 117.71(15) . .
N1 C7 C12 118.86(14) . .
C12 C7 C8 123.42(14) . .
C7 C8 C22 121.35(14) . .
C9 C8 C7 117.10(15) . .
C9 C8 C22 121.51(14) . .
C27 C22 C8 119.88(16) . .
C27 C22 C23 121.23(17) . .
C23 C22 C8 118.89(15) . .
C22 C27 C26 117.98(18) . .
C22 C27 C28 122.52(17) . .
C26 C27 C28 119.47(17) . .
C27 C26 H26 119.6 . .
C25 C26 C27 120.84(19) . .
C25 C26 H26 119.6 . .
C26 C25 H25 119.7 . .
C26 C25 C24 120.64(19) . .
C24 C25 H25 119.7 . .
C25 C24 H24 119.5 . .
C25 C24 C23 121.0(2) . .
C23 C24 H24 119.5 . .
C22 C23 C31 121.99(16) . .
C24 C23 C22 118.27(18) . .
C24 C23 C31 119.73(18) . .
C23 C31 H31 107.5 . .
C23 C31 C32 113.65(18) . .
C32 C31 H31 107.5 . .
C33 C31 C23 110.30(17) . .
C33 C31 H31 107.5 . .
C33 C31 C32 110.05(17) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C27 C28 H28 108.1 . .
C27 C28 C29 110.96(17) . .
C27 C28 C30 112.19(19) . .
C29 C28 H28 108.1 . .
C30 C28 H28 108.1 . .
C30 C28 C29 109.12(18) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C8 C9 H9 119.6 . .
C10 C9 C8 120.83(15) . .
C10 C9 H9 119.6 . .
C9 C10 H10 119.6 . .
C9 C10 C11 120.73(15) . .
C11 C10 H10 119.6 . .
C10 C11 H11 119.5 . .
C10 C11 C12 121.05(15) . .
C12 C11 H11 119.5 . .
C7 C12 C13 123.02(14) . .
C11 C12 C7 116.86(14) . .
C11 C12 C13 120.11(15) . .
C18 C13 C12 119.78(15) . .
C18 C13 C14 120.70(15) . .
C14 C13 C12 119.44(14) . .
C13 C18 C19 122.65(15) . .
C17 C18 C13 118.56(16) . .
C17 C18 C19 118.79(15) . .
C18 C19 H19 108.2 . .
C18 C19 C21 111.15(15) . .
C18 C19 C20 112.23(16) . .
C21 C19 H19 108.2 . .
C21 C19 C20 108.85(15) . .
C20 C19 H19 108.2 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C17 H17 119.5 . .
C16 C17 C18 121.01(17) . .
C16 C17 H17 119.5 . .
C17 C16 H16 119.9 . .
C17 C16 C15 120.30(17) . .
C15 C16 H16 119.9 . .
C16 C15 H15 119.5 . .
C16 C15 C14 120.99(18) . .
C14 C15 H15 119.5 . .
C13 C14 C0AA 121.46(15) . .
C15 C14 C13 118.42(16) . .
C15 C14 C0AA 120.07(16) . .
C14 C0AA H0AA 107.7 . .
C14 C0AA C1AA 113.68(16) . .
C14 C0AA C2AA 110.14(15) . .
C1AA C0AA H0AA 107.7 . .
C2AA C0AA H0AA 107.7 . .
C2AA C0AA C1AA 109.82(17) . .
C0AA C1AA H1AA 109.5 . .
C0AA C1AA H1AB 109.5 . .
C0AA C1AA H1AC 109.5 . .
H1AA C1AA H1AB 109.5 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
C0AA C2AA H2AA 109.5 . .
C0AA C2AA H2AB 109.5 . .
C0AA C2AA H2AC 109.5 . .
H2AA C2AA H2AB 109.5 . .
H2AA C2AA H2AC 109.5 . .
H2AB C2AA H2AC 109.5 . .
O2 C2 Mn1 176.1(2) . .
O3 C3 Mn1 177.3(2) . .
C1A O5A Mn1 121.6(3) . .
O4A C1A O5A 130.6(3) . .
O4A C1A C3AA 119.3(3) . .
O5A C1A C3AA 110.1(3) . .
F1A C3AA C1 129.9(4) . .
F1A C3AA F3 104.4(5) . .
F2A C3AA F1A 105.1(5) . .
F2A C3AA C1 120.0(5) . .
F2A C3AA F3 84.3(5) . .
F3A C3AA C1A 116.0(2) . .
F1 C3AA C1A 99.0(11) . .
F1 C3AA F3A 98.9(13) . .
F1 C3AA F2 119.7(15) . .
F2 C3AA C1A 97.1(12) . .
F2 C3AA F3A 124.3(12) . .
F3 C3AA C1 100.7(5) . .
N2 C5 Mn1 178.25(17) . .
C5 N2 C34 171.84(18) . .
C35 C34 N2 117.49(15) . .
C35 C34 C39 123.15(16) . .
C39 C34 N2 119.35(17) . .
C34 C35 C40 120.22(15) . .
C36 C35 C34 117.78(17) . .
C36 C35 C40 121.99(17) . .
C41 C40 C35 119.42(16) . .
C41 C40 C45 121.36(17) . .
C45 C40 C35 119.21(16) . .
C40 C41 C49 121.40(17) . .
C42 C41 C40 117.98(18) . .
C42 C41 C49 120.61(19) . .
C41 C42 H42 119.4 . .
C43 C42 C41 121.2(2) . .
C43 C42 H42 119.4 . .
C42 C43 H43 119.9 . .
C44 C43 C42 120.17(19) . .
C44 C43 H43 119.9 . .
C43 C44 H44 119.5 . .
C43 C44 C45 120.98(19) . .
C45 C44 H44 119.5 . .
C40 C45 C46 120.80(16) . .
C44 C45 C40 118.34(18) . .
C44 C45 C46 120.84(17) . .
C45 C46 H46 107.5 . .
C45 C46 C48 109.52(18) . .
C45 C46 C47 114.03(18) . .
C48 C46 H46 107.5 . .
C47 C46 H46 107.5 . .
C47 C46 C48 110.5(2) . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C41 C49 H49 110.2 . .
C41 C49 H49A 105.4 . .
C41 C49 C51 106.8(4) . .
C41 C49 C50 111.4(3) . .
C51 C49 H49 110.2 . .
C50A C49 C41 109.4(3) . .
C50A C49 H49 110.2 . .
C50A C49 C51 110.1(4) . .
C51A C49 C41 119.4(5) . .
C51A C49 H49A 105.4 . .
C51A C49 C50 108.6(5) . .
C50 C49 H49A 105.4 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C50A H50A 109.5 . .
C49 C50A H50B 109.5 . .
C49 C50A H50C 109.5 . .
H50A C50A H50B 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C35 C36 H36 119.8 . .
C35 C36 C37 120.45(19) . .
C37 C36 H36 119.8 . .
C36 C37 H37 119.8 . .
C38 C37 C36 120.39(17) . .
C38 C37 H37 119.8 . .
C37 C38 H38 119.3 . .
C37 C38 C39 121.40(18) . .
C39 C38 H38 119.3 . .
C34 C39 C52 122.25(16) . .
C38 C39 C34 116.81(18) . .
C38 C39 C52 120.94(16) . .
C53 C52 C39 119.24(18) . .
C53 C52 C57 121.01(19) . .
C57 C52 C39 119.73(18) . .
C52 C53 C58 121.0(2) . .
C54 C53 C52 118.2(2) . .
C54 C53 C58 120.7(2) . .
C53 C58 H58 107.8 . .
C53 C58 C59 113.7(2) . .
C53 C58 C60 109.76(18) . .
C59 C58 H58 107.8 . .
C60 C58 H58 107.8 . .
C60 C58 C59 109.9(2) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C53 C54 H54 119.4 . .
C55 C54 C53 121.2(2) . .
C55 C54 H54 119.4 . .
C54 C55 H55 119.9 . .
C56 C55 C54 120.2(2) . .
C56 C55 H55 119.9 . .
C55 C56 H56 119.5 . .
C55 C56 C57 121.0(2) . .
C57 C56 H56 119.5 . .
C52 C57 C61 121.44(19) . .
C56 C57 C52 118.3(2) . .
C56 C57 C61 120.2(2) . .
C57 C61 H61 108.5 . .
C57 C61 H61A 105.2 . .
C57 C61 C62A 109.3(4) . .
C57 C61 C63A 113.8(3) . .
C57 C61 C62 117.1(10) . .
C62A C61 H61 108.5 . .
C62A C61 C63A 108.0(3) . .
C63A C61 H61 108.5 . .
C63 C61 C57 109.5(8) . .
C63 C61 H61A 105.2 . .
C63 C61 C62 113.4(9) . .
C62 C61 H61A 105.2 . .
C61 C62A H62A 109.5 . .
C61 C62A H62B 109.5 . .
C61 C62A H62C 109.5 . .
H62A C62A H62B 109.5 . .
H62A C62A H62C 109.5 . .
H62B C62A H62C 109.5 . .
C61 C63A H63A 109.5 . .
C61 C63A H63B 109.5 . .
C61 C63A H63C 109.5 . .
H63A C63A H63B 109.5 . .
H63A C63A H63C 109.5 . .
H63B C63A H63C 109.5 . .
C1 O5 Mn1 116.5(9) . .
O4 C1 C3AA 120.6(9) . .
O4 C1 O5 130.3(13) . .
O5 C1 C3AA 108.7(8) . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C49 C51A H51D 109.5 . .
C49 C51A H51E 109.5 . .
C49 C51A H51F 109.5 . .
H51D C51A H51E 109.5 . .
H51D C51A H51F 109.5 . .
H51E C51A H51F 109.5 . .
C49 C50 H50D 109.5 . .
C49 C50 H50E 109.5 . .
C49 C50 H50F 109.5 . .
H50D C50 H50E 109.5 . .
H50D C50 H50F 109.5 . .
H50E C50 H50F 109.5 . .
C3S O1S C3S 180.0 3_575 .
C2S O1S C2S 180.0 . 3_575
H1SD C1S H1SE 109.5 . .
H1SD C1S H1SF 109.5 . .
H1SE C1S H1SF 109.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C3S C1S H1SD 109.5 . .
C3S C1S H1SE 109.5 . .
C3S C1S H1SF 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
O1S C3S H3SA 110.4 . .
O1S C3S H3SB 110.4 . .
C1S C3S O1S 106.7(5) . .
C1S C3S H3SA 110.4 . .
C1S C3S H3SB 110.4 . .
H3SA C3S H3SB 108.6 . .
O1S C2S C1S 123.1(8) . .
O1S C2S H2SA 106.6 . .
O1S C2S H2SB 106.6 . .
C1S C2S H2SA 106.6 . .
C1S C2S H2SB 106.6 . .
H2SA C2S H2SB 106.5 . .
C61 C63 H63D 109.5 . .
C61 C63 H63E 109.5 . .
C61 C63 H63F 109.5 . .
H63D C63 H63E 109.5 . .
H63D C63 H63F 109.5 . .
H63E C63 H63F 109.5 . .
C61 C62 H62D 109.5 . .
C61 C62 H62E 109.5 . .
C61 C62 H62F 109.5 . .
H62D C62 H62E 109.5 . .
H62D C62 H62F 109.5 . .
H62E C62 H62F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C4 1.873(2) .
Mn1 C6 1.9208(17) .
Mn1 C2 1.875(2) .
Mn1 C3 1.793(2) .
Mn1 O5A 2.033(3) .
Mn1 C5 1.9372(17) .
Mn1 O5 2.050(8) .
F1A C3AA 1.378(7) .
F2A C3AA 1.336(12) .
O1 C4 1.133(3) .
O2 C2 1.132(3) .
O3 C3 1.147(2) .
O4A C1A 1.212(4) .
N1 C6 1.157(2) .
N1 C7 1.397(2) .
C7 C8 1.406(2) .
C7 C12 1.400(2) .
C8 C22 1.502(2) .
C8 C9 1.393(2) .
C22 C27 1.404(2) .
C22 C23 1.408(3) .
C27 C26 1.405(3) .
C27 C28 1.515(3) .
C26 H26 0.9500 .
C26 C25 1.372(3) .
C25 H25 0.9500 .
C25 C24 1.377(3) .
C24 H24 0.9500 .
C24 C23 1.391(3) .
C23 C31 1.526(3) .
C31 H31 1.0000 .
C31 C32 1.530(3) .
C31 C33 1.526(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C28 H28 1.0000 .
C28 C29 1.531(3) .
C28 C30 1.525(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C9 H9 0.9500 .
C9 C10 1.383(2) .
C10 H10 0.9500 .
C10 C11 1.387(2) .
C11 H11 0.9500 .
C11 C12 1.394(2) .
C12 C13 1.501(2) .
C13 C18 1.407(2) .
C13 C14 1.412(2) .
C18 C19 1.526(2) .
C18 C17 1.394(2) .
C19 H19 1.0000 .
C19 C21 1.526(3) .
C19 C20 1.530(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C17 H17 0.9500 .
C17 C16 1.375(3) .
C16 H16 0.9500 .
C16 C15 1.385(3) .
C15 H15 0.9500 .
C15 C14 1.390(2) .
C14 C0AA 1.523(2) .
C0AA H0AA 1.0000 .
C0AA C1AA 1.529(3) .
C0AA C2AA 1.526(3) .
C1AA H1AA 0.9800 .
C1AA H1AB 0.9800 .
C1AA H1AC 0.9800 .
C2AA H2AA 0.9800 .
C2AA H2AB 0.9800 .
C2AA H2AC 0.9800 .
O5A C1A 1.255(4) .
C1A C3AA 1.566(4) .
C3AA F3A 1.280(3) .
C3AA C1 1.610(12) .
C3AA F1 1.19(2) .
C3AA F2 1.25(3) .
C3AA F3 1.512(7) .
C5 N2 1.156(2) .
N2 C34 1.402(2) .
C34 C35 1.400(3) .
C34 C39 1.400(2) .
C35 C40 1.497(2) .
C35 C36 1.388(2) .
C40 C41 1.402(3) .
C40 C45 1.404(3) .
C41 C42 1.398(3) .
C41 C49 1.517(3) .
C42 H42 0.9500 .
C42 C43 1.380(3) .
C43 H43 0.9500 .
C43 C44 1.377(3) .
C44 H44 0.9500 .
C44 C45 1.394(3) .
C45 C46 1.517(3) .
C46 H46 1.0000 .
C46 C48 1.530(3) .
C46 C47 1.522(3) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C49 H49 1.0000 .
C49 H49A 1.0000 .
C49 C51 1.566(8) .
C49 C50A 1.503(7) .
C49 C51A 1.498(10) .
C49 C50 1.594(8) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C36 H36 0.9500 .
C36 C37 1.392(3) .
C37 H37 0.9500 .
C37 C38 1.382(3) .
C38 H38 0.9500 .
C38 C39 1.395(3) .
C39 C52 1.497(3) .
C52 C53 1.406(3) .
C52 C57 1.407(3) .
C53 C58 1.521(3) .
C53 C54 1.395(3) .
C58 H58 1.0000 .
C58 C59 1.532(4) .
C58 C60 1.528(3) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C54 H54 0.9500 .
C54 C55 1.379(3) .
C55 H55 0.9500 .
C55 C56 1.377(3) .
C56 H56 0.9500 .
C56 C57 1.396(3) .
C57 C61 1.519(3) .
C61 H61 1.0000 .
C61 H61A 1.0000 .
C61 C62A 1.529(7) .
C61 C63A 1.546(7) .
C61 C63 1.518(19) .
C61 C62 1.53(3) .
C62A H62A 0.9800 .
C62A H62B 0.9800 .
C62A H62C 0.9800 .
C63A H63A 0.9800 .
C63A H63B 0.9800 .
C63A H63C 0.9800 .
O4 C1 1.230(12) .
O5 C1 1.241(14) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C51A H51D 0.9800 .
C51A H51E 0.9800 .
C51A H51F 0.9800 .
C50 H50D 0.9800 .
C50 H50E 0.9800 .
C50 H50F 0.9800 .
O1S C3S 1.436(7) .
O1S C3S 1.436(7) 3_575
O1S C2S 1.238(7) .
O1S C2S 1.238(7) 3_575
C1S H1SD 0.9800 .
C1S H1SE 0.9800 .
C1S H1SF 0.9800 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C3S 1.426(8) .
C1S C2S 1.372(9) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C63 H63D 0.9800 .
C63 H63E 0.9800 .
C63 H63F 0.9800 .
C62 H62D 0.9800 .
C62 H62E 0.9800 .
C62 H62F 0.9800 .
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
Mn1 O5A C1A O4A 1.2(5) .
Mn1 O5A C1A C3AA -177.96(15) .
Mn1 O5 C1 C3AA -178.4(4) .
Mn1 O5 C1 O4 -6.5(14) .
F1A C3AA C1 O4 -81.4(10) .
F1A C3AA C1 O5 91.4(9) .
F2A C3AA C1 O4 127.4(8) .
F2A C3AA C1 O5 -59.8(9) .
O4A C1A C3AA F1A 31.5(5) .
O4A C1A C3AA F2A -82.5(5) .
O4A C1A C3AA F3A 152.4(3) .
O4A C1A C3AA C1 163.1(6) .
O4A C1A C3AA F1 47.8(12) .
O4A C1A C3AA F2 -73.8(12) .
O4A C1A C3AA F3 173.6(5) .
N1 C7 C8 C22 3.5(2) .
N1 C7 C8 C9 -178.81(14) .
N1 C7 C12 C11 178.53(14) .
N1 C7 C12 C13 -2.3(2) .
C7 C8 C22 C27 -85.0(2) .
C7 C8 C22 C23 95.07(19) .
C7 C8 C9 C10 -0.3(2) .
C7 C12 C13 C18 -79.4(2) .
C7 C12 C13 C14 103.62(19) .
C8 C7 C12 C11 -1.6(2) .
C8 C7 C12 C13 177.61(15) .
C8 C22 C27 C26 177.69(15) .
C8 C22 C27 C28 -4.5(2) .
C8 C22 C23 C24 -177.57(15) .
C8 C22 C23 C31 1.2(2) .
C8 C9 C10 C11 -0.4(2) .
C22 C8 C9 C10 177.43(15) .
C22 C27 C26 C25 0.3(3) .
C22 C27 C28 C29 -112.6(2) .
C22 C27 C28 C30 125.1(2) .
C22 C23 C31 C32 146.21(18) .
C22 C23 C31 C33 -89.7(2) .
C27 C22 C23 C24 2.5(2) .
C27 C22 C23 C31 -178.79(16) .
C27 C26 C25 C24 1.6(3) .
C26 C27 C28 C29 65.2(2) .
C26 C27 C28 C30 -57.2(2) .
C26 C25 C24 C23 -1.5(3) .
C25 C24 C23 C22 -0.5(3) .
C25 C24 C23 C31 -179.32(17) .
C24 C23 C31 C32 -35.1(2) .
C24 C23 C31 C33 89.1(2) .
C23 C22 C27 C26 -2.3(2) .
C23 C22 C27 C28 175.44(16) .
C28 C27 C26 C25 -177.54(17) .
C9 C8 C22 C27 97.42(19) .
C9 C8 C22 C23 -82.5(2) .
C9 C10 C11 C12 0.1(2) .
C10 C11 C12 C7 0.9(2) .
C10 C11 C12 C13 -178.36(14) .
C11 C12 C13 C18 99.75(19) .
C11 C12 C13 C14 -77.2(2) .
C12 C7 C8 C22 -176.41(15) .
C12 C7 C8 C9 1.3(2) .
C12 C13 C18 C19 2.4(2) .
C12 C13 C18 C17 -176.81(16) .
C12 C13 C14 C15 177.71(16) .
C12 C13 C14 C0AA -4.7(2) .
C13 C18 C19 C21 116.52(18) .
C13 C18 C19 C20 -121.32(19) .
C13 C18 C17 C16 -0.8(3) .
C13 C14 C0AA C1AA 152.59(18) .
C13 C14 C0AA C2AA -83.7(2) .
C18 C13 C14 C15 0.8(3) .
C18 C13 C14 C0AA 178.35(16) .
C18 C17 C16 C15 0.6(3) .
C19 C18 C17 C16 179.97(18) .
C17 C18 C19 C21 -64.3(2) .
C17 C18 C19 C20 57.9(2) .
C17 C16 C15 C14 0.3(3) .
C16 C15 C14 C13 -1.0(3) .
C16 C15 C14 C0AA -178.59(18) .
C15 C14 C0AA C1AA -29.9(3) .
C15 C14 C0AA C2AA 93.8(2) .
C14 C13 C18 C19 179.28(16) .
C14 C13 C18 C17 0.1(3) .
O5A C1A C3AA F1A -149.3(4) .
O5A C1A C3AA F2A 96.8(5) .
O5A C1A C3AA F3A -28.3(4) .
O5A C1A C3AA C1 -17.7(5) .
O5A C1A C3AA F1 -132.9(12) .
O5A C1A C3AA F2 105.5(11) .
O5A C1A C3AA F3 -7.2(6) .
C1A C3AA C1 O4 -149.1(10) .
C1A C3AA C1 O5 23.7(4) .
N2 C34 C35 C40 1.4(2) .
N2 C34 C35 C36 -178.61(16) .
N2 C34 C39 C38 178.06(17) .
N2 C34 C39 C52 -1.9(3) .
C34 C35 C40 C41 90.1(2) .
C34 C35 C40 C45 -88.6(2) .
C34 C35 C36 C37 0.6(3) .
C34 C39 C52 C53 83.2(2) .
C34 C39 C52 C57 -98.4(2) .
C35 C34 C39 C38 -0.8(3) .
C35 C34 C39 C52 179.26(17) .
C35 C40 C41 C42 -178.31(17) .
C35 C40 C41 C49 2.6(3) .
C35 C40 C45 C44 178.90(16) .
C35 C40 C45 C46 -2.9(3) .
C35 C36 C37 C38 -0.9(3) .
C40 C35 C36 C37 -179.37(17) .
C40 C41 C42 C43 -0.3(3) .
C40 C41 C49 C51 -113.5(4) .
C40 C41 C49 C50A 127.4(6) .
C40 C41 C49 C51A -136.4(7) .
C40 C41 C49 C50 95.7(6) .
C40 C45 C46 C48 -91.2(2) .
C40 C45 C46 C47 144.4(2) .
C41 C40 C45 C44 0.3(3) .
C41 C40 C45 C46 178.45(17) .
C41 C42 C43 C44 -0.2(3) .
C42 C41 C49 C51 67.5(5) .
C42 C41 C49 C50A -51.6(6) .
C42 C41 C49 C51A 44.5(8) .
C42 C41 C49 C50 -83.4(6) .
C42 C43 C44 C45 0.8(3) .
C43 C44 C45 C40 -0.8(3) .
C43 C44 C45 C46 -179.01(18) .
C44 C45 C46 C48 86.9(2) .
C44 C45 C46 C47 -37.5(3) .
C45 C40 C41 C42 0.3(3) .
C45 C40 C41 C49 -178.76(17) .
C49 C41 C42 C43 178.72(19) .
C36 C35 C40 C41 -90.0(2) .
C36 C35 C40 C45 91.4(2) .
C36 C37 C38 C39 0.3(3) .
C37 C38 C39 C34 0.5(3) .
C37 C38 C39 C52 -179.55(19) .
C38 C39 C52 C53 -96.7(2) .
C38 C39 C52 C57 81.6(2) .
C39 C34 C35 C40 -179.78(17) .
C39 C34 C35 C36 0.3(3) .
C39 C52 C53 C58 1.6(3) .
C39 C52 C53 C54 177.97(17) .
C39 C52 C57 C56 -178.04(16) .
C39 C52 C57 C61 3.7(3) .
C52 C53 C58 C59 -146.2(2) .
C52 C53 C58 C60 90.3(2) .
C52 C53 C54 C55 0.1(3) .
C52 C57 C61 C62A 96.8(4) .
C52 C57 C61 C63A -142.3(5) .
C52 C57 C61 C63 -114.1(15) .
C52 C57 C61 C62 114.9(15) .
C53 C52 C57 C56 0.3(3) .
C53 C52 C57 C61 -177.93(17) .
C53 C54 C55 C56 0.3(3) .
C58 C53 C54 C55 176.45(19) .
C54 C53 C58 C59 37.6(3) .
C54 C53 C58 C60 -85.9(3) .
C54 C55 C56 C57 -0.4(3) .
C55 C56 C57 C52 0.1(3) .
C55 C56 C57 C61 178.34(18) .
C56 C57 C61 C62A -81.4(4) .
C56 C57 C61 C63A 39.4(6) .
C56 C57 C61 C63 67.6(15) .
C56 C57 C61 C62 -63.3(15) .
C57 C52 C53 C58 -176.75(17) .
C57 C52 C53 C54 -0.4(3) .
F3A C3AA C1 O4 21.1(7) .
F3A C3AA C1 O5 -166.1(7) .
F1 C3AA C1 O4 -73.5(16) .
F1 C3AA C1 O5 99.3(16) .
F2 C3AA C1 O4 143.4(15) .
F2 C3AA C1 O5 -43.8(15) .
F3 C3AA C1 O4 37.8(8) .
F3 C3AA C1 O5 -149.3(7) .
C3S O1S C2S C1S -14.1(8) .
C3S O1S C2S C1S 165.9(8) 3_575
C3S C1S C2S O1S 14.6(8) .
C2S O1S C3S C1S 11.9(6) .
C2S O1S C3S C1S -168.1(6) 3_575
C2S C1S C3S O1S -10.9(6) .
