#------------------------------------------------------------------------------
#$Date: 2017-02-04 04:19:17 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/68/4086826.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_4086826
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         '0.5(C136 H168 K2 Mn2 N4 O6)'
_chemical_formula_sum            'C68 H84 K Mn N2 O3'
_chemical_formula_weight         1071.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-10-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.977(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.142(5)
_cell_length_b                   27.610(8)
_cell_length_c                   27.492(8)
_cell_measurement_reflns_used    4774
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      20.753
_cell_measurement_theta_min      2.322
_cell_volume                     14036(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56541
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.865
_diffrn_reflns_theta_max         20.865
_diffrn_reflns_theta_min         1.064
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.0854
_exptl_absorpt_correction_T_min  0.0547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1181 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.6405.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1428
_refine_ls_number_reflns         14754
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0862
_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)+(0.0767P)²+56.6878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9923
_reflns_number_total             14754
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00792_si_002.cif
_cod_data_source_block           JFig1036
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086816--4086827.cif.
;
_cod_original_cell_volume        14037(7)
_cod_database_code               4086826
_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.
;
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.983
_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
2. Restrained distances
 O1S'-C3S'
 1.4 with sigma of 0.02
 O1S'-C2S'
 1.4 with sigma of 0.02
 C2S'-C1S'
 1.5 with sigma of 0.02
 C3S'-C4S'
 1.5 with sigma of 0.02
 O1B-C2B = O1B-C3B
 1.4 with sigma of 0.02
 C1B-C2B = C4B-C3B
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1B) = Uanis(O1S')
4. Rigid body (RIGU) restrains
 K1', O1S', O1B, C1S', C2S', C3S', C4S', C1B, C2B, C3B, C4B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O1S'(0.5) O1B(0.5) C1S'(0.5) H1SD(0.5) H1SE(0.5) H1SF(0.5)
 C2S'(0.5) H2SC(0.5) H2SD(0.5) C3S'(0.5) H3SC(0.5) H3SD(0.5) C4S'(0.5)
 H4SD(0.5) H4SE(0.5) H4SF(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C2B(0.5)
 H2BA(0.5) H2BB(0.5) C3B(0.5) H3BA(0.5) H3BB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5)
 H4BC(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C17(H17), C20(H20), C29(H29), C32(H32), C47(H47), C50(H50),
 C59(H59), C62(H62), C7'(H7'), C8'(H8'), C17'(H17'), C20'(H20'), C29'(H29'),
 C32'(H32'), C47'(H47'), C50'(H50'), C59'(H59'), C62'(H62')
6.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C2S'(H2SC,H2SD), C3S'(H3SC,H3SD), C2B(H2BA,
 H2BB), C3B(H3BA,H3BB)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C37(H37),
 C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C55(H55), C56(H56), C57(H57),
  C6'(H6'), C14'(H14'), C15'(H15'), C16'(H16'), C25'(H25'), C26'(H26'),
 C27'(H27'), C37'(H37'), C38'(H38'), C39'(H39'), C43'(H43'), C44'(H44'),
 C45'(H45'), C55'(H55'), C56'(H56'), C57'(H57')
6.d Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C18'(H18D,H18E,H18F), C19'(H19D,H19E,H19F), C21'(H21D,H21E,H21F), C22'(H22D,
 H22E,H22F), C30'(H30D,H30E,H30F), C31'(H31D,H31E,H31F), C33'(H33D,H33E,H33F),
 C34'(H34D,H34E,H34F), C48'(H48D,H48E,H48F), C49'(H49D,H49E,H49F), C51'(H51D,
 H51E,H51F), C52'(H52D,H52E,H52F), C60'(H60D,H60E,H60F), C61'(H61D,H61E,H61F),
 C63'(H63D,H63E,H63F), C64'(H64D,H64E,H64F), C1S'(H1SD,H1SE,H1SF), C4S'(H4SD,
 H4SE,H4SF), C1B(H1BA,H1BB,H1BC), C4B(H4BA,H4BB,H4BC)
;
_shelx_shelxl_version_number     2016/5
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.10650(6) 0.29908(4) 0.83812(4) 0.0351(3) Uani 1 1 d . . . . .
K1 K 0.38394(9) 0.21008(7) 0.78376(7) 0.0471(5) Uani 1 1 d . . . . .
O1 O -0.0391(3) 0.26297(19) 0.7886(2) 0.0513(15) Uani 1 1 d . . . . .
O1S O 0.5193(3) 0.2014(2) 0.8414(2) 0.0622(17) Uani 1 1 d . . . . .
O2 O 0.1524(3) 0.3180(2) 0.7461(2) 0.0538(16) Uani 1 1 d . . . . .
N1 N 0.0515(3) 0.4002(3) 0.8466(2) 0.0398(17) Uani 1 1 d . . . . .
N2 N 0.2640(3) 0.2050(2) 0.8265(2) 0.0315(15) Uani 1 1 d . . . . .
C1 C 0.0694(4) 0.3596(3) 0.8417(3) 0.037(2) Uani 1 1 d . . . . .
C1S C 0.5684(6) 0.2821(4) 0.8449(5) 0.094(4) Uani 1 1 d . . . . .
H1SA H 0.521107 0.294720 0.826522 0.142 Uiso 1 1 calc GR . . . .
H1SB H 0.606696 0.301276 0.836366 0.142 Uiso 1 1 calc GR . . . .
H1SC H 0.573161 0.284164 0.881168 0.142 Uiso 1 1 calc GR . . . .
C2 C 0.0194(4) 0.2765(3) 0.8073(3) 0.038(2) Uani 1 1 d . . . . .
C2S C 0.5749(5) 0.2310(4) 0.8307(4) 0.070(3) Uani 1 1 d . . . . .
H2SA H 0.572053 0.229228 0.794224 0.084 Uiso 1 1 calc R . . . .
H2SB H 0.622770 0.218400 0.849282 0.084 Uiso 1 1 calc R . . . .
C3 C 0.1358(4) 0.3120(3) 0.7830(3) 0.038(2) Uani 1 1 d . . . . .
C3S C 0.5419(6) 0.1785(4) 0.8895(5) 0.093(4) Uani 1 1 d . . . . .
H3SA H 0.498486 0.171200 0.901447 0.112 Uiso 1 1 calc R . . . .
H3SB H 0.571890 0.201669 0.913615 0.112 Uiso 1 1 calc R . . . .
C4 C 0.2417(4) 0.2344(3) 0.8575(3) 0.0305(19) Uani 1 1 d . . . . .
C4S C 0.5833(7) 0.1336(4) 0.8903(5) 0.116(5) Uani 1 1 d . . . . .
H4SA H 0.626057 0.140191 0.878008 0.174 Uiso 1 1 calc GR . . . .
H4SB H 0.552907 0.109438 0.868533 0.174 Uiso 1 1 calc GR . . . .
H4SC H 0.598464 0.121165 0.924801 0.174 Uiso 1 1 calc GR . . . .
C5 C 0.2928(4) 0.2674(3) 0.8899(3) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.2696(4) 0.3088(3) 0.9053(3) 0.035(2) Uani 1 1 d . . . . .
H6 H 0.305397 0.331341 0.921698 0.042 Uiso 1 1 calc R . . . .
C7 C 0.1932(4) 0.3227(3) 0.8994(3) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.187823 0.357180 0.908928 0.049 Uiso 1 1 calc R . . . .
C8 C 0.1452(4) 0.2907(3) 0.9160(3) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.116010 0.303275 0.938654 0.045 Uiso 1 1 calc R . . . .
C9 C 0.1290(4) 0.2455(3) 0.8934(3) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.1654(4) 0.2302(3) 0.8546(3) 0.0324(19) Uani 1 1 d . . . . .
C11 C 0.1414(4) 0.1921(3) 0.8182(3) 0.0301(19) Uani 1 1 d . . . . .
C12 C 0.2025(4) 0.1786(3) 0.8010(3) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.1997(4) 0.1431(3) 0.7643(3) 0.035(2) Uani 1 1 d . . . . .
C14 C 0.1346(4) 0.1208(3) 0.7447(3) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.131109 0.096365 0.719767 0.047 Uiso 1 1 calc R . . . .
C15 C 0.0728(4) 0.1333(3) 0.7607(3) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.028213 0.117333 0.746417 0.047 Uiso 1 1 calc R . . . .
C16 C 0.0760(4) 0.1680(3) 0.7964(3) 0.0325(19) Uani 1 1 d . . . . .
H16 H 0.033757 0.175926 0.806713 0.039 Uiso 1 1 calc R . . . .
C17 C 0.3711(4) 0.2504(3) 0.9081(3) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.385035 0.234628 0.879208 0.050 Uiso 1 1 calc R . . . .
C18 C 0.3759(5) 0.2121(3) 0.9497(3) 0.063(3) Uani 1 1 d . . . . .
H18A H 0.366141 0.227456 0.979390 0.094 Uiso 1 1 calc GR . . . .
H18B H 0.424425 0.197867 0.958756 0.094 Uiso 1 1 calc GR . . . .
H18C H 0.340044 0.186605 0.937315 0.094 Uiso 1 1 calc GR . . . .
C19 C 0.4255(4) 0.2908(3) 0.9285(3) 0.060(3) Uani 1 1 d . . . . .
H19A H 0.420363 0.316448 0.903165 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.474681 0.277649 0.936077 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.416232 0.304153 0.959240 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.0801(4) 0.2085(3) 0.9111(3) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.045457 0.195035 0.880478 0.046 Uiso 1 1 calc R . . . .
C21 C 0.1267(4) 0.1676(3) 0.9372(3) 0.054(2) Uani 1 1 d . . . . .
H21A H 0.157617 0.156301 0.916177 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.095880 0.140996 0.942855 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.156924 0.178954 0.969631 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.0357(4) 0.2314(3) 0.9442(3) 0.059(3) Uani 1 1 d . . . . .
H22A H 0.068063 0.241115 0.976513 0.089 Uiso 1 1 calc GR . . . .
H22B H 0.000523 0.207800 0.950033 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.010152 0.259943 0.927187 0.089 Uiso 1 1 calc GR . . . .
C23 C 0.2652(4) 0.1304(3) 0.7463(3) 0.0332(19) Uani 1 1 d . . . . .
C24 C 0.2705(4) 0.1488(3) 0.7002(3) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.3306(4) 0.1356(3) 0.6834(3) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.335572 0.147680 0.652161 0.057 Uiso 1 1 calc R . . . .
C26 C 0.3835(4) 0.1050(3) 0.7118(3) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.424067 0.096145 0.699784 0.047 Uiso 1 1 calc R . . . .
C27 C 0.3769(4) 0.0879(3) 0.7565(4) 0.051(2) Uani 1 1 d . . . . .
H27 H 0.413606 0.067405 0.775799 0.061 Uiso 1 1 calc R . . . .
C28 C 0.3171(4) 0.0996(3) 0.7755(3) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.2140(4) 0.1828(3) 0.6692(3) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.167319 0.176187 0.677864 0.056 Uiso 1 1 calc R . . . .
C30 C 0.2010(6) 0.1759(5) 0.6119(4) 0.097(4) Uani 1 1 d . . . . .
H30A H 0.237786 0.193875 0.600174 0.145 Uiso 1 1 calc GR . . . .
H30B H 0.152907 0.188138 0.594691 0.145 Uiso 1 1 calc GR . . . .
H30C H 0.204162 0.141436 0.604296 0.145 Uiso 1 1 calc GR . . . .
C31 C 0.2346(5) 0.2341(4) 0.6830(4) 0.086(4) Uani 1 1 d . . . . .
H31A H 0.234145 0.239703 0.718130 0.129 Uiso 1 1 calc GR . . . .
H31B H 0.199960 0.255865 0.661025 0.129 Uiso 1 1 calc GR . . . .
H31C H 0.283201 0.240292 0.679005 0.129 Uiso 1 1 calc GR . . . .
C32 C 0.3119(4) 0.0798(3) 0.8261(3) 0.045(2) Uani 1 1 d . . . . .
H32 H 0.264232 0.090035 0.831270 0.054 Uiso 1 1 calc R . . . .
C33 C 0.3141(4) 0.0243(3) 0.8265(4) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.278016 0.011830 0.797146 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.303335 0.012341 0.857364 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.362317 0.013341 0.825391 0.083 Uiso 1 1 calc GR . . . .
C34 C 0.3705(5) 0.1001(3) 0.8688(3) 0.067(3) Uani 1 1 d . . . . .
H34A H 0.417799 0.089438 0.865428 0.101 Uiso 1 1 calc GR . . . .
H34B H 0.363453 0.088476 0.900941 0.101 Uiso 1 1 calc GR . . . .
H34C H 0.368215 0.135548 0.867984 0.101 Uiso 1 1 calc GR . . . .
C35 C 0.0286(4) 0.4473(3) 0.8478(3) 0.042(2) Uani 1 1 d . . . . .
C36 C -0.0413(4) 0.4592(3) 0.8166(3) 0.036(2) Uani 1 1 d . . . . .
C37 C -0.0636(4) 0.5068(3) 0.8184(3) 0.040(2) Uani 1 1 d . . . . .
H37 H -0.109318 0.516506 0.797820 0.048 Uiso 1 1 calc R . . . .
C38 C -0.0207(4) 0.5402(3) 0.8495(3) 0.044(2) Uani 1 1 d . . . . .
H38 H -0.037729 0.572378 0.850690 0.053 Uiso 1 1 calc R . . . .
C39 C 0.0475(4) 0.5273(3) 0.8795(3) 0.039(2) Uani 1 1 d . . . . .
H39 H 0.076768 0.550972 0.900294 0.047 Uiso 1 1 calc R . . . .
C40 C 0.0724(4) 0.4808(3) 0.8790(3) 0.036(2) Uani 1 1 d . . . . .
C41 C -0.0844(4) 0.4222(3) 0.7832(3) 0.041(2) Uani 1 1 d . . . . .
C42 C -0.0791(4) 0.4191(3) 0.7334(3) 0.042(2) Uani 1 1 d . . . . .
C43 C -0.1216(4) 0.3856(3) 0.7010(4) 0.055(2) Uani 1 1 d . . . . .
H43 H -0.119785 0.383973 0.666854 0.066 Uiso 1 1 calc R . . . .
C44 C -0.1673(4) 0.3542(3) 0.7187(4) 0.055(3) Uani 1 1 d . . . . .
H44 H -0.195355 0.330715 0.696861 0.066 Uiso 1 1 calc R . . . .
C45 C -0.1710(4) 0.3576(3) 0.7671(4) 0.050(2) Uani 1 1 d . . . . .
H45 H -0.202910 0.336524 0.778309 0.060 Uiso 1 1 calc R . . . .
C46 C -0.1301(4) 0.3906(3) 0.8011(3) 0.045(2) Uani 1 1 d . . . . .
C47 C -0.0289(4) 0.4520(3) 0.7136(3) 0.051(2) Uani 1 1 d . . . . .
H47 H 0.004034 0.468316 0.743333 0.061 Uiso 1 1 calc R . . . .
C48 C 0.0190(5) 0.4230(3) 0.6865(4) 0.061(3) Uani 1 1 d . . . . .
H48A H 0.048306 0.399624 0.709897 0.092 Uiso 1 1 calc GR . . . .
H48B H 0.050918 0.445333 0.674618 0.092 Uiso 1 1 calc GR . . . .
H48C H -0.011794 0.405792 0.657659 0.092 Uiso 1 1 calc GR . . . .
C49 C -0.0702(5) 0.4910(3) 0.6800(4) 0.066(3) Uani 1 1 d . . . . .
H49A H -0.103112 0.476117 0.650489 0.099 Uiso 1 1 calc GR . . . .
H49B H -0.036230 0.512313 0.669103 0.099 Uiso 1 1 calc GR . . . .
H49C H -0.098147 0.509907 0.698559 0.099 Uiso 1 1 calc GR . . . .
C50 C -0.1346(4) 0.3922(3) 0.8549(3) 0.050(2) Uani 1 1 d . . . . .
H50 H -0.107759 0.421368 0.871514 0.060 Uiso 1 1 calc R . . . .
C51 C -0.1000(5) 0.3466(4) 0.8839(4) 0.079(3) Uani 1 1 d . . . . .
H51A H -0.126375 0.317743 0.868343 0.119 Uiso 1 1 calc GR . . . .
H51B H -0.102422 0.348890 0.919026 0.119 Uiso 1 1 calc GR . . . .
H51C H -0.049381 0.344201 0.882816 0.119 Uiso 1 1 calc GR . . . .
C52 C -0.2127(5) 0.3953(4) 0.8585(4) 0.069(3) Uani 1 1 d . . . . .
H52A H -0.236645 0.423021 0.838667 0.104 Uiso 1 1 calc GR . . . .
H52B H -0.213383 0.399569 0.893735 0.104 Uiso 1 1 calc GR . . . .
H52C H -0.238383 0.365481 0.845263 0.104 Uiso 1 1 calc GR . . . .
C53 C 0.1450(4) 0.4655(3) 0.9117(3) 0.039(2) Uani 1 1 d . . . . .
C54 C 0.1519(5) 0.4513(3) 0.9608(4) 0.052(2) Uani 1 1 d . . . . .
C55 C 0.2173(5) 0.4331(3) 0.9894(3) 0.058(3) Uani 1 1 d . . . . .
H55 H 0.221411 0.421848 1.022658 0.070 Uiso 1 1 calc R . . . .
C56 C 0.2764(5) 0.4312(3) 0.9695(4) 0.062(3) Uani 1 1 d . . . . .
H56 H 0.321049 0.418811 0.989131 0.074 Uiso 1 1 calc R . . . .
C57 C 0.2708(4) 0.4474(3) 0.9208(3) 0.051(2) Uani 1 1 d . . . . .
H57 H 0.312114 0.446840 0.907778 0.061 Uiso 1 1 calc R . . . .
C58 C 0.2050(4) 0.4647(3) 0.8908(3) 0.045(2) Uani 1 1 d . . . . .
C59 C 0.0874(5) 0.4528(4) 0.9843(4) 0.069(3) Uani 1 1 d . . . . .
H59 H 0.051456 0.475764 0.963521 0.083 Uiso 1 1 calc R . . . .
C60 C 0.0501(7) 0.4039(5) 0.9812(5) 0.122(5) Uani 1 1 d . . . . .
H60A H 0.039678 0.391771 0.946540 0.183 Uiso 1 1 calc GR . . . .
H60B H 0.004799 0.407407 0.991171 0.183 Uiso 1 1 calc GR . . . .
H60C H 0.081786 0.380961 1.003800 0.183 Uiso 1 1 calc GR . . . .
C61 C 0.1066(6) 0.4723(6) 1.0382(4) 0.137(6) Uani 1 1 d . . . . .
H61A H 0.132916 0.447475 1.061184 0.206 Uiso 1 1 calc GR . . . .
H61B H 0.062084 0.480766 1.047591 0.206 Uiso 1 1 calc GR . . . .
H61C H 0.136916 0.501202 1.040229 0.206 Uiso 1 1 calc GR . . . .
C62 C 0.2017(4) 0.4817(3) 0.8383(3) 0.040(2) Uani 1 1 d . . . . .
H62 H 0.155084 0.499477 0.825425 0.048 Uiso 1 1 calc R . . . .
C63 C 0.2019(6) 0.4397(3) 0.8038(4) 0.077(3) Uani 1 1 d . . . . .
H63A H 0.248473 0.422896 0.814046 0.115 Uiso 1 1 calc GR . . . .
H63B H 0.194205 0.451444 0.769152 0.115 Uiso 1 1 calc GR . . . .
H63C H 0.162957 0.417187 0.805518 0.115 Uiso 1 1 calc GR . . . .
C64 C 0.2636(4) 0.5172(3) 0.8381(3) 0.057(3) Uani 1 1 d . . . . .
H64A H 0.262295 0.544111 0.861050 0.086 Uiso 1 1 calc GR . . . .
H64B H 0.257926 0.529730 0.803950 0.086 Uiso 1 1 calc GR . . . .
H64C H 0.310048 0.500281 0.849170 0.086 Uiso 1 1 calc GR . . . .
Mn1' Mn 0.54868(6) 0.29175(4) 0.66908(4) 0.0317(3) Uani 1 1 d . . . . .
K1' K 0.86237(10) 0.21056(8) 0.72443(8) 0.0633(6) Uani 1 1 d . U . . .
O1' O 0.6683(3) 0.3115(2) 0.7579(2) 0.0598(17) Uani 1 1 d . . . . .
O2' O 0.4413(3) 0.25900(18) 0.7218(2) 0.0437(14) Uani 1 1 d . . . . .
O1S' O 0.9534(17) 0.2054(11) 0.6597(13) 0.086(3) Uani 0.5 1 d D U P A 1
O1B O 0.9581(18) 0.2168(11) 0.6691(13) 0.086(3) Uani 0.5 1 d D U P A 2
N1' N 0.4837(3) 0.3913(2) 0.6626(2) 0.0339(16) Uani 1 1 d . . . . .
N2' N 0.7123(3) 0.1970(2) 0.6799(2) 0.0326(15) Uani 1 1 d . . . . .
C1' C 0.5074(4) 0.3517(3) 0.6655(3) 0.0306(19) Uani 1 1 d . . . . .
C2' C 0.6205(4) 0.3048(3) 0.7221(3) 0.040(2) Uani 1 1 d . . . . .
C3' C 0.4854(4) 0.2712(2) 0.7011(3) 0.0320(19) Uani 1 1 d . . . . .
C4' C 0.6669(4) 0.2265(3) 0.6478(3) 0.0295(18) Uani 1 1 d . . . . .
C5' C 0.6940(4) 0.2584(3) 0.6153(3) 0.037(2) Uani 1 1 d . . . . .
C6' C 0.6596(4) 0.3000(3) 0.5997(3) 0.036(2) Uani 1 1 d . . . . .
H6' H 0.682913 0.321929 0.582424 0.043 Uiso 1 1 calc R . . . .
C7' C 0.5886(4) 0.3151(3) 0.6070(3) 0.0324(19) Uani 1 1 d . . . . .
H7' H 0.576391 0.349573 0.597324 0.039 Uiso 1 1 calc R . . . .
C8' C 0.5287(4) 0.2835(3) 0.5913(3) 0.036(2) Uani 1 1 d . . . . .
H8' H 0.482570 0.296672 0.569349 0.043 Uiso 1 1 calc R . . . .
C9' C 0.5277(4) 0.2376(3) 0.6132(3) 0.035(2) Uani 1 1 d . . . . .
C10' C 0.5934(4) 0.2225(3) 0.6514(3) 0.0309(19) Uani 1 1 d . . . . .
C11' C 0.5965(4) 0.1851(2) 0.6889(3) 0.0302(19) Uani 1 1 d . . . . .
C12' C 0.6711(4) 0.1715(3) 0.7053(3) 0.0273(18) Uani 1 1 d . . . . .
C13' C 0.6957(4) 0.1373(3) 0.7443(3) 0.0325(19) Uani 1 1 d . . . . .
C14' C 0.6459(4) 0.1152(3) 0.7640(3) 0.0352(19) Uani 1 1 d . . . . .
H14' H 0.661254 0.090655 0.788747 0.042 Uiso 1 1 calc R . . . .
C15' C 0.5724(4) 0.1275(3) 0.7489(3) 0.0327(19) Uani 1 1 d . . . . .
H15' H 0.539080 0.112148 0.764146 0.039 Uiso 1 1 calc R . . . .
C16' C 0.5480(4) 0.1622(3) 0.7116(3) 0.0325(19) Uani 1 1 d . . . . .
H16' H 0.498057 0.170288 0.701527 0.039 Uiso 1 1 calc R . . . .
C17' C 0.7583(4) 0.2413(3) 0.5968(3) 0.037(2) Uani 1 1 d . . . . .
H17' H 0.793255 0.225321 0.625674 0.044 Uiso 1 1 calc R . . . .
C18' C 0.7338(5) 0.2036(3) 0.5557(3) 0.058(3) Uani 1 1 d . . . . .
H18D H 0.710162 0.176789 0.568592 0.087 Uiso 1 1 calc GR . . . .
H18E H 0.775802 0.191331 0.545391 0.087 Uiso 1 1 calc GR . . . .
H18F H 0.699574 0.218327 0.526719 0.087 Uiso 1 1 calc GR . . . .
C19' C 0.7988(4) 0.2827(3) 0.5781(3) 0.053(2) Uani 1 1 d . . . . .
H19D H 0.767191 0.297148 0.547727 0.080 Uiso 1 1 calc GR . . . .
H19E H 0.842310 0.269801 0.570256 0.080 Uiso 1 1 calc GR . . . .
H19F H 0.812527 0.307430 0.604382 0.080 Uiso 1 1 calc GR . . . .
C20' C 0.4634(4) 0.2034(3) 0.5964(3) 0.040(2) Uani 1 1 d . . . . .
H20' H 0.456498 0.186103 0.626751 0.047 Uiso 1 1 calc R . . . .
C21' C 0.4818(4) 0.1662(3) 0.5613(3) 0.052(2) Uani 1 1 d . . . . .
H21D H 0.489993 0.182557 0.531567 0.078 Uiso 1 1 calc GR . . . .
H21E H 0.441706 0.143263 0.550739 0.078 Uiso 1 1 calc GR . . . .
H21F H 0.525703 0.148764 0.578732 0.078 Uiso 1 1 calc GR . . . .
C22' C 0.3936(4) 0.2294(3) 0.5716(4) 0.062(3) Uani 1 1 d . . . . .
H22D H 0.385744 0.255755 0.593529 0.093 Uiso 1 1 calc GR . . . .
H22E H 0.353181 0.206568 0.566022 0.093 Uiso 1 1 calc GR . . . .
H22F H 0.396796 0.242873 0.539251 0.093 Uiso 1 1 calc GR . . . .
C23' C 0.7743(4) 0.1267(3) 0.7620(3) 0.036(2) Uani 1 1 d . . . . .
C24' C 0.8127(4) 0.1450(3) 0.8088(3) 0.037(2) Uani 1 1 d . . . . .
C25' C 0.8865(4) 0.1330(3) 0.8267(3) 0.049(2) Uani 1 1 d . . . . .
H25' H 0.914163 0.145174 0.858151 0.058 Uiso 1 1 calc R . . . .
C26' C 0.9183(4) 0.1031(3) 0.7977(4) 0.046(2) Uani 1 1 d . . . . .
H26' H 0.967748 0.094433 0.810493 0.055 Uiso 1 1 calc R . . . .
C27' C 0.8823(4) 0.0859(3) 0.7527(4) 0.048(2) Uani 1 1 d . . . . .
H27' H 0.905946 0.065682 0.733898 0.058 Uiso 1 1 calc R . . . .
C28' C 0.8086(4) 0.0982(3) 0.7333(3) 0.039(2) Uani 1 1 d . . . . .
C29' C 0.7782(4) 0.1786(3) 0.8394(3) 0.046(2) Uani 1 1 d . . . . .
H29' H 0.724966 0.172224 0.829101 0.055 Uiso 1 1 calc R . . . .
C30' C 0.8036(8) 0.1695(5) 0.8956(4) 0.130(6) Uani 1 1 d . . . . .
H30D H 0.773714 0.144212 0.905102 0.196 Uiso 1 1 calc GR . . . .
H30E H 0.799184 0.199453 0.913822 0.196 Uiso 1 1 calc GR . . . .
H30F H 0.854219 0.159102 0.904335 0.196 Uiso 1 1 calc GR . . . .
C31' C 0.7887(6) 0.2302(4) 0.8275(6) 0.120(5) Uani 1 1 d . . . . .
H31D H 0.771521 0.235293 0.791089 0.180 Uiso 1 1 calc GR . . . .
H31E H 0.840203 0.238346 0.838730 0.180 Uiso 1 1 calc GR . . . .
H31F H 0.761331 0.250954 0.844880 0.180 Uiso 1 1 calc GR . . . .
C32' C 0.7691(5) 0.0782(3) 0.6818(3) 0.054(2) Uani 1 1 d . . . . .
H32' H 0.718717 0.091421 0.673422 0.064 Uiso 1 1 calc R . . . .
C33' C 0.7634(5) 0.0237(3) 0.6814(4) 0.066(3) Uani 1 1 d . . . . .
H33D H 0.811601 0.009502 0.686213 0.099 Uiso 1 1 calc GR . . . .
H33E H 0.732184 0.012948 0.649053 0.099 Uiso 1 1 calc GR . . . .
H33F H 0.742576 0.013168 0.708712 0.099 Uiso 1 1 calc GR . . . .
C34' C 0.8044(5) 0.0956(3) 0.6406(3) 0.067(3) Uani 1 1 d . . . . .
H34D H 0.809615 0.130948 0.642408 0.101 Uiso 1 1 calc GR . . . .
H34E H 0.773939 0.086413 0.607490 0.101 Uiso 1 1 calc GR . . . .
H34F H 0.852170 0.080659 0.645779 0.101 Uiso 1 1 calc GR . . . .
C35' C 0.4582(4) 0.4387(2) 0.6581(3) 0.0315(19) Uani 1 1 d . . . . .
C36' C 0.4808(3) 0.4692(2) 0.6242(3) 0.0269(18) Uani 1 1 d . . . . .
C37' C 0.4550(4) 0.5163(3) 0.6197(3) 0.0321(19) Uani 1 1 d . . . . .
H37' H 0.468172 0.537845 0.596616 0.039 Uiso 1 1 calc R . . . .
C38' C 0.4098(4) 0.5325(3) 0.6491(3) 0.034(2) Uani 1 1 d . . . . .
H38' H 0.392811 0.564948 0.646155 0.040 Uiso 1 1 calc R . . . .
C39' C 0.3901(4) 0.5018(3) 0.6818(3) 0.034(2) Uani 1 1 d . . . . .
H39' H 0.359664 0.513701 0.701521 0.041 Uiso 1 1 calc R . . . .
C40' C 0.4124(4) 0.4543(3) 0.6877(3) 0.036(2) Uani 1 1 d . . . . .
C41' C 0.5301(4) 0.4513(2) 0.5938(3) 0.0272(18) Uani 1 1 d . . . . .
C42' C 0.6051(4) 0.4534(2) 0.6144(3) 0.0307(19) Uani 1 1 d . . . . .
C43' C 0.6493(4) 0.4360(3) 0.5845(3) 0.035(2) Uani 1 1 d . . . . .
H43' H 0.700339 0.437018 0.597726 0.042 Uiso 1 1 calc R . . . .
C44' C 0.6222(4) 0.4178(3) 0.5376(3) 0.0326(19) Uani 1 1 d . . . . .
H44' H 0.653711 0.405903 0.518680 0.039 Uiso 1 1 calc R . . . .
C45' C 0.5482(4) 0.4169(2) 0.5176(3) 0.034(2) Uani 1 1 d . . . . .
H45' H 0.528896 0.404785 0.484485 0.041 Uiso 1 1 calc R . . . .
C46' C 0.5010(4) 0.4334(3) 0.5454(3) 0.0305(19) Uani 1 1 d . . . . .
C47' C 0.6403(4) 0.4728(3) 0.6665(3) 0.0333(19) Uani 1 1 d . . . . .
H47' H 0.602065 0.490157 0.678572 0.040 Uiso 1 1 calc R . . . .
C48' C 0.6675(5) 0.4321(3) 0.7026(3) 0.059(3) Uani 1 1 d . . . . .
H48D H 0.629480 0.407625 0.699384 0.088 Uiso 1 1 calc GR . . . .
H48E H 0.680879 0.444666 0.737083 0.088 Uiso 1 1 calc GR . . . .
H48F H 0.709970 0.417359 0.694846 0.088 Uiso 1 1 calc GR . . . .
C49' C 0.6998(4) 0.5091(3) 0.6661(3) 0.044(2) Uani 1 1 d . . . . .
H49D H 0.740046 0.492501 0.657273 0.066 Uiso 1 1 calc GR . . . .
H49E H 0.716774 0.523701 0.699579 0.066 Uiso 1 1 calc GR . . . .
H49F H 0.680821 0.534427 0.641268 0.066 Uiso 1 1 calc GR . . . .
C50' C 0.4180(4) 0.4283(3) 0.5228(3) 0.038(2) Uani 1 1 d . . . . .
H50' H 0.393391 0.448279 0.543814 0.045 Uiso 1 1 calc R . . . .
C51' C 0.3948(4) 0.3766(3) 0.5256(3) 0.049(2) Uani 1 1 d . . . . .
H51D H 0.417799 0.356198 0.504948 0.073 Uiso 1 1 calc GR . . . .
H51E H 0.342125 0.374302 0.512944 0.073 Uiso 1 1 calc GR . . . .
H51F H 0.409360 0.365484 0.560607 0.073 Uiso 1 1 calc GR . . . .
C52' C 0.3959(4) 0.4478(3) 0.4697(3) 0.047(2) Uani 1 1 d . . . . .
H52D H 0.413616 0.481084 0.469265 0.071 Uiso 1 1 calc GR . . . .
H52E H 0.343008 0.447584 0.457556 0.071 Uiso 1 1 calc GR . . . .
H52F H 0.416585 0.427485 0.447734 0.071 Uiso 1 1 calc GR . . . .
C53' C 0.3931(4) 0.4203(3) 0.7236(3) 0.0298(19) Uani 1 1 d . . . . .
C54' C 0.4376(4) 0.4158(3) 0.7720(3) 0.044(2) Uani 1 1 d . . . . .
C55' C 0.4189(4) 0.3849(3) 0.8059(3) 0.048(2) Uani 1 1 d . . . . .
H55' H 0.448670 0.382964 0.839399 0.058 Uiso 1 1 calc R . . . .
C56' C 0.3566(4) 0.3564(3) 0.7916(3) 0.050(2) Uani 1 1 d . . . . .
H56' H 0.344407 0.334752 0.814945 0.060 Uiso 1 1 calc R . . . .
C57' C 0.3131(4) 0.3600(3) 0.7435(3) 0.048(2) Uani 1 1 d . . . . .
H57' H 0.271202 0.340301 0.733622 0.057 Uiso 1 1 calc R . . . .
C58' C 0.3294(4) 0.3922(3) 0.7087(3) 0.038(2) Uani 1 1 d . . . . .
C59' C 0.5068(4) 0.4464(3) 0.7894(3) 0.051(2) Uani 1 1 d . . . . .
H59' H 0.517243 0.461054 0.758727 0.061 Uiso 1 1 calc R . . . .
C60' C 0.5728(4) 0.4147(4) 0.8155(4) 0.070(3) Uani 1 1 d . . . . .
H60D H 0.566278 0.402383 0.847503 0.105 Uiso 1 1 calc GR . . . .
H60E H 0.617005 0.434235 0.821975 0.105 Uiso 1 1 calc GR . . . .
H60F H 0.576855 0.387395 0.793627 0.105 Uiso 1 1 calc GR . . . .
C61' C 0.4967(5) 0.4877(4) 0.8235(4) 0.079(3) Uani 1 1 d . . . . .
H61D H 0.459651 0.509981 0.804607 0.118 Uiso 1 1 calc GR . . . .
H61E H 0.542515 0.505189 0.835605 0.118 Uiso 1 1 calc GR . . . .
H61F H 0.481520 0.474649 0.852279 0.118 Uiso 1 1 calc GR . . . .
C62' C 0.2826(4) 0.3941(3) 0.6556(3) 0.043(2) Uani 1 1 d . . . . .
H62' H 0.293917 0.425006 0.640226 0.051 Uiso 1 1 calc R . . . .
C63' C 0.2979(5) 0.3529(4) 0.6237(4) 0.070(3) Uani 1 1 d . . . . .
H63D H 0.349604 0.352180 0.625322 0.106 Uiso 1 1 calc GR . . . .
H63E H 0.270029 0.357483 0.588748 0.106 Uiso 1 1 calc GR . . . .
H63F H 0.283898 0.322168 0.636449 0.106 Uiso 1 1 calc GR . . . .
C64' C 0.2009(4) 0.3946(3) 0.6530(3) 0.056(2) Uani 1 1 d . . . . .
H64D H 0.187478 0.363762 0.665794 0.084 Uiso 1 1 calc GR . . . .
H64E H 0.173118 0.398949 0.617972 0.084 Uiso 1 1 calc GR . . . .
H64F H 0.190490 0.421242 0.673545 0.084 Uiso 1 1 calc GR . . . .
C1S' C 0.9854(16) 0.1366(11) 0.6093(16) 0.182(14) Uani 0.5 1 d D U P A 1
H1SD H 0.971222 0.123205 0.575177 0.272 Uiso 0.5 1 calc GR . P A 1
H1SE H 0.973526 0.113308 0.632926 0.272 Uiso 0.5 1 calc GR . P A 1
H1SF H 1.037502 0.142903 0.618878 0.272 Uiso 0.5 1 calc GR . P A 1
C2S' C 0.9457(14) 0.1825(11) 0.6109(11) 0.119(9) Uani 0.5 1 d D U P A 1
H2SC H 0.961378 0.206073 0.588767 0.143 Uiso 0.5 1 calc R . P A 1
H2SD H 0.893652 0.176162 0.596105 0.143 Uiso 0.5 1 calc R . P A 1
C3S' C 1.0175(14) 0.2346(7) 0.6716(11) 0.072(6) Uani 0.5 1 d D U P A 1
H3SC H 1.049432 0.225104 0.650064 0.086 Uiso 0.5 1 calc R . P A 1
H3SD H 1.044219 0.229566 0.707226 0.086 Uiso 0.5 1 calc R . P A 1
C4S' C 0.9963(15) 0.2870(8) 0.6629(12) 0.090(8) Uani 0.5 1 d D U P A 1
H4SD H 1.000570 0.296874 0.629539 0.135 Uiso 0.5 1 calc GR . P A 1
H4SE H 1.028394 0.306956 0.688728 0.135 Uiso 0.5 1 calc GR . P A 1
H4SF H 0.946241 0.291217 0.664716 0.135 Uiso 0.5 1 calc GR . P A 1
C1B C 0.955(2) 0.1769(16) 0.5816(8) 0.21(2) Uani 0.5 1 d D U P A 2
H1BA H 0.989302 0.198000 0.570414 0.311 Uiso 0.5 1 calc GR . P A 2
H1BB H 0.905967 0.189076 0.568309 0.311 Uiso 0.5 1 calc GR . P A 2
H1BC H 0.958712 0.143943 0.569124 0.311 Uiso 0.5 1 calc GR . P A 2
C2B C 0.9741(14) 0.1763(10) 0.6397(7) 0.096(7) Uani 0.5 1 d D U P A 2
H2BA H 0.950119 0.147507 0.649382 0.116 Uiso 0.5 1 calc R . P A 2
H2BB H 1.026851 0.170484 0.651471 0.116 Uiso 0.5 1 calc R . P A 2
C3B C 1.006(2) 0.2580(12) 0.6755(13) 0.124(12) Uani 0.5 1 d D U P A 2
H3BA H 1.053591 0.245851 0.695739 0.149 Uiso 0.5 1 calc R . P A 2
H3BB H 0.988718 0.280661 0.697568 0.149 Uiso 0.5 1 calc R . P A 2
C4B C 1.0237(15) 0.2894(10) 0.6346(11) 0.120(11) Uani 0.5 1 d D U P A 2
H4BA H 0.979140 0.304370 0.614496 0.179 Uiso 0.5 1 calc GR . P A 2
H4BB H 1.045047 0.269296 0.612848 0.179 Uiso 0.5 1 calc GR . P A 2
H4BC H 1.058025 0.314737 0.650248 0.179 Uiso 0.5 1 calc GR . P 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'
K K 0.2009 0.2494 '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
C1 Mn1 C7 85.0(3) . .
C1 Mn1 C8 94.9(3) . .
C1 Mn1 C9 128.3(3) . .
C1 Mn1 C10 165.0(3) . .
C2 Mn1 C1 90.9(3) . .
C2 Mn1 C3 97.3(4) . .
C2 Mn1 C7 157.6(3) . .
C2 Mn1 C8 119.4(3) . .
C2 Mn1 C9 95.2(3) . .
C2 Mn1 C10 99.4(3) . .
C3 Mn1 C1 94.3(3) . .
C3 Mn1 C7 104.9(3) . .
C3 Mn1 C8 141.9(3) . .
C3 Mn1 C9 135.3(3) . .
C3 Mn1 C10 95.2(3) . .
C7 Mn1 C10 81.3(3) . .
C8 Mn1 C7 39.6(3) . .
C8 Mn1 C10 70.5(3) . .
C9 Mn1 C7 70.8(3) . .
C9 Mn1 C8 39.0(3) . .
C9 Mn1 C10 40.3(3) . .
O1S K1 N2 120.88(19) . .
O1S K1 C23 129.8(2) . .
O1S K1 C24 138.6(2) . .
O1S K1 C25 118.1(2) . .
O1S K1 C26 96.94(19) . .
O1S K1 C27 91.1(2) . .
O1S K1 C28 105.0(2) . .
O1S K1 C31 162.9(2) . .
N2 K1 C23 60.46(18) . .
N2 K1 C24 78.49(19) . .
N2 K1 C25 101.64(18) . .
N2 K1 C26 107.96(18) . .
N2 K1 C27 92.9(2) . .
N2 K1 C28 68.99(18) . .
N2 K1 C31 75.7(2) . .
C23 K1 C24 25.35(19) . .
C23 K1 C25 42.75(19) . .
C23 K1 C26 48.72(18) . .
C23 K1 C27 42.23(18) . .
C23 K1 C28 24.87(18) . .
C23 K1 C31 59.8(2) . .
C24 K1 C25 24.24(18) . .
C24 K1 C26 42.05(18) . .
C24 K1 C27 49.25(19) . .
C24 K1 C28 44.2(2) . .
C24 K1 C31 42.9(2) . .
C25 K1 C26 23.22(18) . .
C25 K1 C27 40.7(2) . .
C25 K1 C31 57.0(2) . .
C27 K1 C26 22.41(18) . .
C27 K1 C31 92.0(2) . .
C28 K1 C25 49.5(2) . .
C28 K1 C26 41.55(19) . .
C28 K1 C27 24.06(19) . .
C28 K1 C31 84.1(2) . .
C31 K1 C26 80.1(2) . .
O2' K1 O1S 85.79(18) . .
O2' K1 N2 144.27(17) . .
O2' K1 C23 122.4(2) . .
O2' K1 C24 97.24(19) . .
O2' K1 C25 82.68(19) . .
O2' K1 C26 90.00(19) . .
O2' K1 C27 111.2(2) . .
O2' K1 C28 130.7(2) . .
O2' K1 C31 77.4(2) . .
C2 O1 K1' 154.7(6) . 1_455
C2S O1S K1 119.0(5) . .
C3S O1S K1 127.1(6) . .
C3S O1S C2S 112.4(7) . .
C1 N1 C35 175.0(8) . .
C4 N2 K1 131.7(4) . .
C4 N2 C12 105.7(6) . .
C12 N2 K1 118.7(5) . .
N1 C1 Mn1 173.8(7) . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
O1 C2 Mn1 176.8(7) . .
O1S C2S C1S 111.8(8) . .
O1S C2S H2SA 109.2 . .
O1S C2S H2SB 109.2 . .
C1S C2S H2SA 109.2 . .
C1S C2S H2SB 109.2 . .
H2SA C2S H2SB 107.9 . .
O2 C3 Mn1 175.9(7) . .
O1S C3S H3SA 108.6 . .
O1S C3S H3SB 108.6 . .
O1S C3S C4S 114.8(10) . .
H3SA C3S H3SB 107.5 . .
C4S C3S H3SA 108.6 . .
C4S C3S H3SB 108.6 . .
N2 C4 C5 119.8(6) . .
N2 C4 C10 113.8(6) . .
C10 C4 C5 126.3(7) . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
C4 C5 C17 117.1(7) . .
C6 C5 C4 120.2(7) . .
C6 C5 C17 122.5(7) . .
C5 C6 H6 117.0 . .
C5 C6 C7 126.0(7) . .
C7 C6 H6 117.0 . .
Mn1 C7 H7 112.6 . .
C6 C7 Mn1 123.5(6) . .
C6 C7 H7 112.6 . .
C8 C7 Mn1 68.4(4) . .
C8 C7 C6 120.1(7) . .
C8 C7 H7 112.6 . .
Mn1 C8 H8 119.5 . .
C7 C8 Mn1 72.0(4) . .
C7 C8 H8 119.5 . .
C9 C8 Mn1 70.4(4) . .
C9 C8 C7 119.9(7) . .
C9 C8 H8 119.5 . .
C8 C9 Mn1 70.6(4) . .
C8 C9 C10 119.0(7) . .
C8 C9 C20 122.3(7) . .
C10 C9 Mn1 73.9(4) . .
C10 C9 C20 118.4(7) . .
C20 C9 Mn1 132.1(5) . .
C4 C10 Mn1 113.5(5) . .
C4 C10 C9 126.4(7) . .
C9 C10 Mn1 65.8(4) . .
C11 C10 Mn1 115.7(5) . .
C11 C10 C4 103.6(6) . .
C11 C10 C9 125.7(6) . .
C12 C11 C10 106.2(6) . .
C16 C11 C10 136.9(6) . .
C16 C11 C12 116.8(7) . .
N2 C12 C11 110.6(7) . .
C13 C12 N2 126.5(7) . .
C13 C12 C11 122.9(7) . .
C12 C13 C23 121.4(6) . .
C14 C13 C12 117.6(7) . .
C14 C13 C23 121.0(7) . .
C13 C14 H14 119.4 . .
C13 C14 C15 121.2(7) . .
C15 C14 H14 119.4 . .
C14 C15 H15 119.6 . .
C16 C15 C14 120.9(7) . .
C16 C15 H15 119.6 . .
C11 C16 H16 119.6 . .
C15 C16 C11 120.7(7) . .
C15 C16 H16 119.6 . .
C5 C17 H17 108.3 . .
C5 C17 C18 108.5(6) . .
C5 C17 C19 114.4(7) . .
C18 C17 H17 108.3 . .
C19 C17 H17 108.3 . .
C19 C17 C18 108.9(7) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C9 C20 H20 107.7 . .
C21 C20 C9 108.3(6) . .
C21 C20 H20 107.7 . .
C21 C20 C22 112.2(7) . .
C22 C20 C9 112.9(7) . .
C22 C20 H20 107.7 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C13 C23 K1 108.9(5) . .
C24 C23 K1 80.0(4) . .
C24 C23 C13 118.6(6) . .
C28 C23 K1 83.7(4) . .
C28 C23 C13 118.9(7) . .
C28 C23 C24 122.5(7) . .
C23 C24 K1 74.6(4) . .
C23 C24 C29 121.8(6) . .
C25 C24 K1 84.9(5) . .
C25 C24 C23 117.8(7) . .
C25 C24 C29 120.4(8) . .
C29 C24 K1 109.2(5) . .
K1 C25 H25 116.4 . .
C24 C25 K1 70.9(4) . .
C24 C25 H25 119.4 . .
C26 C25 K1 83.7(5) . .
C26 C25 C24 121.2(8) . .
C26 C25 H25 119.4 . .
K1 C26 H26 121.7 . .
C25 C26 K1 73.1(5) . .
C25 C26 H26 120.2 . .
C27 C26 K1 76.3(5) . .
C27 C26 C25 119.6(7) . .
C27 C26 H26 120.2 . .
K1 C27 H27 118.7 . .
C26 C27 K1 81.3(5) . .
C26 C27 H27 119.0 . .
C26 C27 C28 122.1(8) . .
C28 C27 K1 71.7(4) . .
C28 C27 H27 119.0 . .
C23 C28 K1 71.4(4) . .
C23 C28 C27 116.9(8) . .
C23 C28 C32 122.8(7) . .
C27 C28 K1 84.2(5) . .
C27 C28 C32 120.3(7) . .
C32 C28 K1 112.8(5) . .
C24 C29 H29 107.7 . .
C24 C29 C30 113.7(7) . .
C30 C29 H29 107.7 . .
C31 C29 C24 109.9(7) . .
C31 C29 H29 107.7 . .
C31 C29 C30 109.8(9) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
K1 C31 H31A 57.5 . .
K1 C31 H31B 153.0 . .
K1 C31 H31C 61.1 . .
C29 C31 K1 97.5(5) . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 H32 107.8 . .
C28 C32 C33 111.1(7) . .
C33 C32 H32 107.8 . .
C34 C32 C28 111.6(7) . .
C34 C32 H32 107.8 . .
C34 C32 C33 110.6(7) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N1 C35 C36 117.3(8) . .
N1 C35 C40 120.0(7) . .
C40 C35 C36 122.7(7) . .
C35 C36 C41 120.0(7) . .
C37 C36 C35 116.5(8) . .
C37 C36 C41 123.4(7) . .
C36 C37 H37 119.4 . .
C38 C37 C36 121.1(7) . .
C38 C37 H37 119.4 . .
C37 C38 H38 119.6 . .
C37 C38 C39 120.8(7) . .
C39 C38 H38 119.6 . .
C38 C39 H39 119.8 . .
C40 C39 C38 120.4(8) . .
C40 C39 H39 119.8 . .
C35 C40 C53 120.0(7) . .
C39 C40 C35 118.3(7) . .
C39 C40 C53 121.7(7) . .
C42 C41 C36 118.9(7) . .
C42 C41 C46 120.6(8) . .
C46 C41 C36 120.5(8) . .
C41 C42 C47 121.5(8) . .
C43 C42 C41 119.3(8) . .
C43 C42 C47 119.2(8) . .
C42 C43 H43 119.9 . .
C42 C43 C44 120.1(9) . .
C44 C43 H43 119.9 . .
C43 C44 H44 120.2 . .
C45 C44 C43 119.6(9) . .
C45 C44 H44 120.2 . .
C44 C45 H45 118.6 . .
C44 C45 C46 122.7(8) . .
C46 C45 H45 118.6 . .
C41 C46 C50 121.5(8) . .
C45 C46 C41 117.6(8) . .
C45 C46 C50 120.9(8) . .
C42 C47 H47 107.5 . .
C42 C47 C48 111.8(7) . .
C48 C47 H47 107.5 . .
C49 C47 C42 111.5(7) . .
C49 C47 H47 107.5 . .
C49 C47 C48 110.9(7) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C46 C50 H50 108.7 . .
C46 C50 C51 111.0(7) . .
C46 C50 C52 111.8(7) . .
C51 C50 H50 108.7 . .
C52 C50 H50 108.7 . .
C52 C50 C51 108.0(7) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 C40 120.2(7) . .
C54 C53 C58 120.8(7) . .
C58 C53 C40 118.9(7) . .
C53 C54 C55 120.0(8) . .
C53 C54 C59 121.3(8) . .
C55 C54 C59 118.6(8) . .
C54 C55 H55 119.9 . .
C56 C55 C54 120.1(8) . .
C56 C55 H55 119.9 . .
C55 C56 H56 119.9 . .
C55 C56 C57 120.3(8) . .
C57 C56 H56 119.9 . .
C56 C57 H57 119.6 . .
C56 C57 C58 120.8(8) . .
C58 C57 H57 119.6 . .
C53 C58 C62 123.4(7) . .
C57 C58 C53 117.9(8) . .
C57 C58 C62 118.7(7) . .
C54 C59 H59 106.7 . .
C60 C59 C54 111.7(9) . .
C60 C59 H59 106.7 . .
C60 C59 C61 111.1(10) . .
C61 C59 C54 113.6(9) . .
C61 C59 H59 106.7 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C58 C62 H62 107.7 . .
C58 C62 C64 111.1(7) . .
C63 C62 C58 111.1(7) . .
C63 C62 H62 107.7 . .
C63 C62 C64 111.3(7) . .
C64 C62 H62 107.7 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C62 C64 H64A 109.5 . .
C62 C64 H64B 109.5 . .
C62 C64 H64C 109.5 . .
H64A C64 H64B 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C1' Mn1' C7' 85.6(3) . .
C1' Mn1' C8' 94.7(3) . .
C1' Mn1' C9' 127.3(3) . .
C1' Mn1' C10' 164.6(3) . .
C2' Mn1' C1' 95.4(3) . .
C2' Mn1' C3' 98.2(3) . .
C2' Mn1' C7' 103.6(3) . .
C2' Mn1' C8' 140.1(3) . .
C2' Mn1' C9' 135.1(3) . .
C2' Mn1' C10' 95.4(3) . .
C3' Mn1' C1' 88.6(3) . .
C3' Mn1' C7' 157.8(3) . .
C3' Mn1' C8' 120.5(3) . .
C3' Mn1' C9' 96.2(3) . .
C3' Mn1' C10' 100.7(3) . .
C7' Mn1' C10' 81.2(3) . .
C8' Mn1' C7' 39.1(3) . .
C8' Mn1' C9' 39.2(3) . .
C8' Mn1' C10' 70.0(3) . .
C9' Mn1' C7' 70.9(3) . .
C9' Mn1' C10' 40.0(3) . .
O1 K1' O1S' 89.9(5) 1_655 .
O1 K1' O1B 82.5(6) 1_655 .
O1 K1' N2' 145.47(19) 1_655 .
O1 K1' C23' 121.7(2) 1_655 .
O1 K1' C24' 96.7(2) 1_655 .
O1 K1' C25' 82.82(19) 1_655 .
O1 K1' C27' 111.6(2) 1_655 .
O1 K1' C28' 130.21(19) 1_655 .
O1 K1' C31' 75.2(2) 1_655 .
O1S' K1' N2' 116.5(7) . .
O1S' K1' C23' 129.6(6) . .
O1S' K1' C24' 140.0(8) . .
O1S' K1' C25' 120.6(9) . .
O1S' K1' C27' 92.3(7) . .
O1S' K1' C28' 104.9(6) . .
O1S' K1' C31' 164.9(6) . .
O1B K1' N2' 121.9(8) . .
O1B K1' C23' 136.8(6) . .
O1B K1' C24' 143.8(8) . .
O1B K1' C25' 122.3(9) . .
O1B K1' C27' 97.9(7) . .
O1B K1' C28' 112.1(6) . .
O1B K1' C31' 157.7(6) . .
N2' K1' C23' 58.92(18) . .
N2' K1' C24' 77.66(18) . .
N2' K1' C25' 100.16(18) . .
N2' K1' C27' 90.36(19) . .
N2' K1' C28' 66.94(18) . .
N2' K1' C31' 78.2(3) . .
C23' K1' C24' 25.00(19) . .
C23' K1' C25' 42.29(18) . .
C23' K1' C27' 41.98(19) . .
C23' K1' C28' 24.75(19) . .
C23' K1' C31' 59.7(2) . .
C24' K1' C25' 23.91(18) . .
C24' K1' C27' 48.6(2) . .
C24' K1' C28' 43.4(2) . .
C24' K1' C31' 42.6(2) . .
C25' K1' C27' 40.1(2) . .
C25' K1' C31' 55.9(3) . .
C28' K1' C25' 48.5(2) . .
C28' K1' C27' 23.59(18) . .
C28' K1' C31' 83.5(2) . .
C31' K1' C27' 90.9(2) . .
C3' O2' K1 158.2(5) . .
C2S' O1S' K1' 132.6(19) . .
C3S' O1S' K1' 117.6(16) . .
C3S' O1S' C2S' 109(2) . .
C2B O1B K1' 122.8(18) . .
C3B O1B K1' 119.4(17) . .
C3B O1B C2B 117(3) . .
C1' N1' C35' 177.3(7) . .
C4' N2' K1' 127.9(4) . .
C4' N2' C12' 106.7(6) . .
C12' N2' K1' 119.8(4) . .
N1' C1' Mn1' 176.7(6) . .
O1' C2' Mn1' 177.4(7) . .
O2' C3' Mn1' 177.3(6) . .
N2' C4' C5' 120.2(6) . .
N2' C4' C10' 112.6(6) . .
C5' C4' C10' 127.1(7) . .
C4' C5' C17' 118.0(6) . .
C6' C5' C4' 119.8(7) . .
C6' C5' C17' 122.0(7) . .
C5' C6' H6' 116.9 . .
C5' C6' C7' 126.1(7) . .
C7' C6' H6' 116.9 . .
Mn1' C7' H7' 113.0 . .
C6' C7' Mn1' 123.4(5) . .
C6' C7' H7' 113.0 . .
C8' C7' Mn1' 68.3(4) . .
C8' C7' C6' 119.0(6) . .
C8' C7' H7' 113.0 . .
Mn1' C8' H8' 118.6 . .
C7' C8' Mn1' 72.6(4) . .
C7' C8' H8' 118.6 . .
C9' C8' Mn1' 71.2(4) . .
C9' C8' C7' 121.6(7) . .
C9' C8' H8' 118.6 . .
C8' C9' Mn1' 69.6(4) . .
C8' C9' C10' 117.2(7) . .
C8' C9' C20' 121.8(7) . .
C10' C9' Mn1' 73.4(4) . .
C10' C9' C20' 121.0(6) . .
C20' C9' Mn1' 130.4(5) . .
C4' C10' Mn1' 113.0(5) . .
C4' C10' C9' 126.7(7) . .
C4' C10' C11' 104.1(6) . .
C9' C10' Mn1' 66.6(4) . .
C11' C10' Mn1' 114.2(5) . .
C11' C10' C9' 125.4(6) . .
C12' C11' C10' 105.4(6) . .
C16' C11' C10' 136.9(6) . .
C16' C11' C12' 117.7(7) . .
N2' C12' C11' 111.2(6) . .
N2' C12' C13' 127.2(6) . .
C13' C12' C11' 121.5(6) . .
C12' C13' C23' 119.4(6) . .
C14' C13' C12' 118.2(6) . .
C14' C13' C23' 122.4(7) . .
C13' C14' H14' 119.2 . .
C13' C14' C15' 121.6(7) . .
C15' C14' H14' 119.2 . .
C14' C15' H15' 119.8 . .
C16' C15' C14' 120.5(7) . .
C16' C15' H15' 119.8 . .
C11' C16' H16' 119.9 . .
C15' C16' C11' 120.2(6) . .
C15' C16' H16' 119.9 . .
C5' C17' H17' 107.6 . .
C5' C17' C19' 113.7(6) . .
C18' C17' C5' 109.8(6) . .
C18' C17' H17' 107.6 . .
C18' C17' C19' 110.3(7) . .
C19' C17' H17' 107.6 . .
C17' C18' H18D 109.5 . .
C17' C18' H18E 109.5 . .
C17' C18' H18F 109.5 . .
H18D C18' H18E 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C17' C19' H19D 109.5 . .
C17' C19' H19E 109.5 . .
C17' C19' H19F 109.5 . .
H19D C19' H19E 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
C9' C20' H20' 108.1 . .
C21' C20' C9' 108.1(6) . .
C21' C20' H20' 108.1 . .
C21' C20' C22' 111.1(7) . .
C22' C20' C9' 113.1(6) . .
C22' C20' H20' 108.1 . .
C20' C21' H21D 109.5 . .
C20' C21' H21E 109.5 . .
C20' C21' H21F 109.5 . .
H21D C21' H21E 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C20' C22' H22D 109.5 . .
C20' C22' H22E 109.5 . .
C20' C22' H22F 109.5 . .
H22D C22' H22E 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C13' C23' K1' 109.0(4) . .
C24' C23' K1' 80.8(4) . .
C24' C23' C13' 118.5(7) . .
C28' C23' K1' 82.0(4) . .
C28' C23' C13' 120.8(7) . .
C28' C23' C24' 120.7(7) . .
C23' C24' K1' 74.2(4) . .
C23' C24' C25' 118.5(8) . .
C23' C24' C29' 122.0(6) . .
C25' C24' K1' 86.0(4) . .
C25' C24' C29' 119.5(8) . .
C29' C24' K1' 107.6(5) . .
K1' C25' H25' 116.4 . .
C24' C25' K1' 70.1(4) . .
C24' C25' H25' 120.5 . .
C26' C25' K1' 83.6(5) . .
C26' C25' C24' 119.1(8) . .
C26' C25' H25' 120.5 . .
C25' C26' H26' 118.6 . .
C27' C26' C25' 122.9(8) . .
C27' C26' H26' 118.6 . .
K1' C27' H27' 119.5 . .
C26' C27' K1' 81.9(5) . .
C26' C27' H27' 120.4 . .
C26' C27' C28' 119.2(8) . .
C28' C27' K1' 69.1(4) . .
C28' C27' H27' 120.4 . .
C23' C28' K1' 73.2(4) . .
C23' C28' C27' 119.6(8) . .
C23' C28' C32' 122.4(7) . .
C27' C28' K1' 87.3(5) . .
C27' C28' C32' 118.0(8) . .
C32' C28' K1' 111.1(5) . .
C24' C29' H29' 107.1 . .
C24' C29' C30' 113.2(7) . .
C30' C29' H29' 107.1 . .
C31' C29' C24' 111.2(8) . .
C31' C29' H29' 107.1 . .
C31' C29' C30' 110.9(10) . .
C29' C30' H30D 109.5 . .
C29' C30' H30E 109.5 . .
C29' C30' H30F 109.5 . .
H30D C30' H30E 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
K1' C31' H31D 45.4 . .
K1' C31' H31E 73.1 . .
K1' C31' H31F 149.2 . .
C29' C31' K1' 97.7(6) . .
C29' C31' H31D 109.5 . .
C29' C31' H31E 109.5 . .
C29' C31' H31F 109.5 . .
H31D C31' H31E 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
C28' C32' H32' 107.4 . .
C28' C32' C34' 111.3(8) . .
C33' C32' C28' 112.5(7) . .
C33' C32' H32' 107.4 . .
C33' C32' C34' 110.6(8) . .
C34' C32' H32' 107.4 . .
C32' C33' H33D 109.5 . .
C32' C33' H33E 109.5 . .
C32' C33' H33F 109.5 . .
H33D C33' H33E 109.5 . .
H33D C33' H33F 109.5 . .
H33E C33' H33F 109.5 . .
C32' C34' H34D 109.5 . .
C32' C34' H34E 109.5 . .
C32' C34' H34F 109.5 . .
H34D C34' H34E 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
N1' C35' C36' 117.6(6) . .
N1' C35' C40' 119.5(7) . .
C36' C35' C40' 122.9(6) . .
C35' C36' C41' 121.3(6) . .
C37' C36' C35' 117.3(7) . .
C37' C36' C41' 121.3(6) . .
C36' C37' H37' 119.8 . .
C36' C37' C38' 120.4(7) . .
C38' C37' H37' 119.8 . .
C37' C38' H38' 119.9 . .
C39' C38' C37' 120.2(7) . .
C39' C38' H38' 119.9 . .
C38' C39' H39' 118.6 . .
C38' C39' C40' 122.8(7) . .
C40' C39' H39' 118.6 . .
C35' C40' C53' 119.4(7) . .
C39' C40' C35' 116.4(7) . .
C39' C40' C53' 124.1(7) . .
C42' C41' C36' 119.3(7) . .
C46' C41' C36' 119.8(6) . .
C46' C41' C42' 120.9(6) . .
C41' C42' C43' 117.3(7) . .
C41' C42' C47' 123.6(6) . .
C43' C42' C47' 119.0(6) . .
C42' C43' H43' 118.6 . .
C44' C43' C42' 122.7(7) . .
C44' C43' H43' 118.6 . .
C43' C44' H44' 120.5 . .
C43' C44' C45' 119.1(7) . .
C45' C44' H44' 120.5 . .
C44' C45' H45' 119.5 . .
C44' C45' C46' 121.1(7) . .
C46' C45' H45' 119.5 . .
C41' C46' C45' 118.8(6) . .
C41' C46' C50' 121.9(6) . .
C45' C46' C50' 119.2(7) . .
C42' C47' H47' 107.4 . .
C42' C47' C49' 112.1(6) . .
C48' C47' C42' 110.7(6) . .
C48' C47' H47' 107.4 . .
C48' C47' C49' 111.4(6) . .
C49' C47' H47' 107.4 . .
C47' C48' H48D 109.5 . .
C47' C48' H48E 109.5 . .
C47' C48' H48F 109.5 . .
H48D C48' H48E 109.5 . .
H48D C48' H48F 109.5 . .
H48E C48' H48F 109.5 . .
C47' C49' H49D 109.5 . .
C47' C49' H49E 109.5 . .
C47' C49' H49F 109.5 . .
H49D C49' H49E 109.5 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 109.5 . .
C46' C50' H50' 107.8 . .
C51' C50' C46' 110.5(6) . .
C51' C50' H50' 107.8 . .
C51' C50' C52' 112.0(7) . .
C52' C50' C46' 110.9(6) . .
C52' C50' H50' 107.8 . .
C50' C51' H51D 109.5 . .
C50' C51' H51E 109.5 . .
C50' C51' H51F 109.5 . .
H51D C51' H51E 109.5 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
C50' C52' H52D 109.5 . .
C50' C52' H52E 109.5 . .
C50' C52' H52F 109.5 . .
H52D C52' H52E 109.5 . .
H52D C52' H52F 109.5 . .
H52E C52' H52F 109.5 . .
C54' C53' C40' 119.9(7) . .
C54' C53' C58' 120.0(7) . .
C58' C53' C40' 120.1(7) . .
C53' C54' C59' 121.0(7) . .
C55' C54' C53' 120.1(7) . .
C55' C54' C59' 118.8(8) . .
C54' C55' H55' 119.7 . .
C54' C55' C56' 120.6(8) . .
C56' C55' H55' 119.7 . .
C55' C56' H56' 120.3 . .
C57' C56' C55' 119.5(8) . .
C57' C56' H56' 120.3 . .
C56' C57' H57' 119.4 . .
C56' C57' C58' 121.3(8) . .
C58' C57' H57' 119.4 . .
C53' C58' C62' 121.1(7) . .
C57' C58' C53' 118.5(7) . .
C57' C58' C62' 120.3(7) . .
C54' C59' H59' 107.6 . .
C54' C59' C60' 111.4(7) . .
C60' C59' H59' 107.6 . .
C61' C59' C54' 111.5(7) . .
C61' C59' H59' 107.6 . .
C61' C59' C60' 110.8(8) . .
C59' C60' H60D 109.5 . .
C59' C60' H60E 109.5 . .
C59' C60' H60F 109.5 . .
H60D C60' H60E 109.5 . .
H60D C60' H60F 109.5 . .
H60E C60' H60F 109.5 . .
C59' C61' H61D 109.5 . .
C59' C61' H61E 109.5 . .
C59' C61' H61F 109.5 . .
H61D C61' H61E 109.5 . .
H61D C61' H61F 109.5 . .
H61E C61' H61F 109.5 . .
C58' C62' H62' 107.5 . .
C58' C62' C63' 112.3(7) . .
C58' C62' C64' 112.8(7) . .
C63' C62' H62' 107.5 . .
C63' C62' C64' 108.9(7) . .
C64' C62' H62' 107.5 . .
C62' C63' H63D 109.5 . .
C62' C63' H63E 109.5 . .
C62' C63' H63F 109.5 . .
H63D C63' H63E 109.5 . .
H63D C63' H63F 109.5 . .
H63E C63' H63F 109.5 . .
C62' C64' H64D 109.5 . .
C62' C64' H64E 109.5 . .
C62' C64' H64F 109.5 . .
H64D C64' H64E 109.5 . .
H64D C64' H64F 109.5 . .
H64E C64' H64F 109.5 . .
H1SD C1S' H1SE 109.5 . .
H1SD C1S' H1SF 109.5 . .
H1SE C1S' H1SF 109.5 . .
C2S' C1S' H1SD 109.5 . .
C2S' C1S' H1SE 109.5 . .
C2S' C1S' H1SF 109.5 . .
O1S' C2S' C1S' 118(3) . .
O1S' C2S' H2SC 107.8 . .
O1S' C2S' H2SD 107.8 . .
C1S' C2S' H2SC 107.8 . .
C1S' C2S' H2SD 107.8 . .
H2SC C2S' H2SD 107.2 . .
O1S' C3S' H3SC 109.9 . .
O1S' C3S' H3SD 109.9 . .
O1S' C3S' C4S' 109(2) . .
H3SC C3S' H3SD 108.3 . .
C4S' C3S' H3SC 109.9 . .
C4S' C3S' H3SD 109.9 . .
C3S' C4S' H4SD 109.5 . .
C3S' C4S' H4SE 109.5 . .
C3S' C4S' H4SF 109.5 . .
H4SD C4S' H4SE 109.5 . .
H4SD C4S' H4SF 109.5 . .
H4SE C4S' H4SF 109.5 . .
H1BA C1B H1BB 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
C2B C1B H1BA 109.5 . .
C2B C1B H1BB 109.5 . .
C2B C1B H1BC 109.5 . .
O1B C2B C1B 123(3) . .
O1B C2B H2BA 106.7 . .
O1B C2B H2BB 106.7 . .
C1B C2B H2BA 106.7 . .
C1B C2B H2BB 106.7 . .
H2BA C2B H2BB 106.6 . .
O1B C3B H3BA 105.4 . .
O1B C3B H3BB 105.4 . .
O1B C3B C4B 128(3) . .
H3BA C3B H3BB 106.0 . .
C4B C3B H3BA 105.4 . .
C4B C3B H3BB 105.4 . .
C3B C4B H4BA 109.5 . .
C3B C4B H4BB 109.5 . .
C3B C4B H4BC 109.5 . .
H4BA C4B H4BB 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C1 1.827(9) .
Mn1 C2 1.776(9) .
Mn1 C3 1.783(10) .
Mn1 C7 2.138(8) .
Mn1 C8 2.090(8) .
Mn1 C9 2.086(8) .
Mn1 C10 2.198(7) .
K1 O1S 2.676(6) .
K1 N2 2.840(6) .
K1 C23 3.139(7) .
K1 C24 3.206(8) .
K1 C25 3.380(8) .
K1 C26 3.511(8) .
K1 C27 3.450(9) .
K1 C28 3.292(8) .
K1 C31 3.491(10) .
K1 O2' 2.626(6) .
O1 C2 1.167(8) .
O1 K1' 2.653(6) 1_455
O1S C2S 1.432(10) .
O1S C3S 1.429(12) .
O2 C3 1.150(9) .
N1 C1 1.191(10) .
N1 C35 1.375(11) .
N2 C4 1.325(9) .
N2 C12 1.408(9) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C2S 1.477(13) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C3S C4S 1.469(14) .
C4 C5 1.459(10) .
C4 C10 1.446(10) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5 C6 1.334(10) .
C5 C17 1.528(10) .
C6 H6 0.9500 .
C6 C7 1.479(10) .
C7 H7 1.0000 .
C7 C8 1.432(10) .
C8 H8 1.0000 .
C8 C9 1.394(11) .
C9 C10 1.480(10) .
C9 C20 1.544(10) .
C10 C11 1.441(10) .
C11 C12 1.421(10) .
C11 C16 1.408(10) .
C12 C13 1.397(10) .
C13 C14 1.370(10) .
C13 C23 1.504(10) .
C14 H14 0.9500 .
C14 C15 1.409(10) .
C15 H15 0.9500 .
C15 C16 1.360(10) .
C16 H16 0.9500 .
C17 H17 1.0000 .
C17 C18 1.543(11) .
C17 C19 1.529(11) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20 1.0000 .
C20 C21 1.501(10) .
C20 C22 1.532(11) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.394(10) .
C23 C28 1.393(10) .
C24 C25 1.393(10) .
C24 C29 1.517(11) .
C25 H25 0.9500 .
C25 C26 1.393(11) .
C26 H26 0.9500 .
C26 C27 1.354(11) .
C27 H27 0.9500 .
C27 C28 1.413(11) .
C28 C32 1.521(11) .
C29 H29 1.0000 .
C29 C30 1.541(12) .
C29 C31 1.493(12) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32 1.0000 .
C32 C33 1.532(11) .
C32 C34 1.507(11) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.428(11) .
C35 C40 1.386(11) .
C36 C37 1.386(10) .
C36 C41 1.476(11) .
C37 H37 0.9500 .
C37 C38 1.375(11) .
C38 H38 0.9500 .
C38 C39 1.397(11) .
C39 H39 0.9500 .
C39 C40 1.372(10) .
C40 C53 1.508(11) .
C41 C42 1.400(11) .
C41 C46 1.412(11) .
C42 C43 1.391(11) .
C42 C47 1.523(11) .
C43 H43 0.9500 .
C43 C44 1.404(12) .
C44 H44 0.9500 .
C44 C45 1.353(12) .
C45 H45 0.9500 .
C45 C46 1.394(11) .
C46 C50 1.504(12) .
C47 H47 1.0000 .
C47 C48 1.547(11) .
C47 C49 1.503(11) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50 1.0000 .
C50 C51 1.545(12) .
C50 C52 1.528(11) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.380(11) .
C53 C58 1.410(11) .
C54 C55 1.389(12) .
C54 C59 1.534(12) .
C55 H55 0.9500 .
C55 C56 1.377(12) .
C56 H56 0.9500 .
C56 C57 1.388(12) .
C57 H57 0.9500 .
C57 C58 1.399(11) .
C58 C62 1.505(11) .
C59 H59 1.0000 .
C59 C60 1.519(15) .
C59 C61 1.528(14) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62 1.0000 .
C62 C63 1.499(11) .
C62 C64 1.538(10) .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
Mn1' C1' 1.826(8) .
Mn1' C2' 1.763(9) .
Mn1' C3' 1.764(9) .
Mn1' C7' 2.142(7) .
Mn1' C8' 2.085(8) .
Mn1' C9' 2.107(7) .
Mn1' C10' 2.200(7) .
K1' O1S' 2.80(3) .
K1' O1B 2.67(3) .
K1' N2' 2.842(6) .
K1' C23' 3.189(7) .
K1' C24' 3.271(8) .
K1' C25' 3.470(8) .
K1' C27' 3.528(8) .
K1' C28' 3.299(8) .
K1' C31' 3.518(13) .
O1' C2' 1.174(9) .
O2' C3' 1.183(8) .
O1S' C2S' 1.457(19) .
O1S' C3S' 1.433(18) .
O1B C2B 1.457(19) .
O1B C3B 1.447(18) .
N1' C1' 1.180(9) .
N1' C35' 1.390(10) .
N2' C4' 1.340(9) .
N2' C12' 1.376(9) .
C4' C5' 1.441(10) .
C4' C10' 1.442(10) .
C5' C6' 1.338(10) .
C5' C17' 1.525(10) .
C6' H6' 0.9500 .
C6' C7' 1.484(10) .
C7' H7' 1.0000 .
C7' C8' 1.416(10) .
C8' H8' 1.0000 .
C8' C9' 1.407(10) .
C9' C10' 1.475(10) .
C9' C20' 1.525(10) .
C10' C11' 1.450(10) .
C11' C12' 1.432(10) .
C11' C16' 1.396(10) .
C12' C13' 1.413(10) .
C13' C14' 1.358(10) .
C13' C23' 1.486(10) .
C14' H14' 0.9500 .
C14' C15' 1.402(10) .
C15' H15' 0.9500 .
C15' C16' 1.392(10) .
C16' H16' 0.9500 .
C17' H17' 1.0000 .
C17' C18' 1.518(11) .
C17' C19' 1.540(10) .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C20' H20' 1.0000 .
C20' C21' 1.512(10) .
C20' C22' 1.514(10) .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
C23' C24' 1.401(11) .
C23' C28' 1.394(10) .
C24' C25' 1.410(10) .
C24' C29' 1.514(11) .
C25' H25' 0.9500 .
C25' C26' 1.393(12) .
C26' H26' 0.9500 .
C26' C27' 1.340(11) .
C27' H27' 0.9500 .
C27' C28' 1.414(11) .
C28' C32' 1.527(11) .
C29' H29' 1.0000 .
C29' C30' 1.517(13) .
C29' C31' 1.486(13) .
C30' H30D 0.9800 .
C30' H30E 0.9800 .
C30' H30F 0.9800 .
C31' H31D 0.9800 .
C31' H31E 0.9800 .
C31' H31F 0.9800 .
C32' H32' 1.0000 .
C32' C33' 1.510(12) .
C32' C34' 1.537(12) .
C33' H33D 0.9800 .
C33' H33E 0.9800 .
C33' H33F 0.9800 .
C34' H34D 0.9800 .
C34' H34E 0.9800 .
C34' H34F 0.9800 .
C35' C36' 1.404(10) .
C35' C40' 1.409(10) .
C36' C37' 1.386(10) .
C36' C41' 1.498(10) .
C37' H37' 0.9500 .
C37' C38' 1.402(10) .
C38' H38' 0.9500 .
C38' C39' 1.356(10) .
C39' H39' 0.9500 .
C39' C40' 1.376(10) .
C40' C53' 1.477(10) .
C41' C42' 1.402(10) .
C41' C46' 1.393(10) .
C42' C43' 1.408(10) .
C42' C47' 1.516(10) .
C43' H43' 0.9500 .
C43' C44' 1.356(10) .
C44' H44' 0.9500 .
C44' C45' 1.382(10) .
C45' H45' 0.9500 .
C45' C46' 1.402(10) .
C46' C50' 1.556(10) .
C47' H47' 1.0000 .
C47' C48' 1.500(10) .
C47' C49' 1.519(10) .
C48' H48D 0.9800 .
C48' H48E 0.9800 .
C48' H48F 0.9800 .
C49' H49D 0.9800 .
C49' H49E 0.9800 .
C49' H49F 0.9800 .
C50' H50' 1.0000 .
C50' C51' 1.504(10) .
C50' C52' 1.512(10) .
C51' H51D 0.9800 .
C51' H51E 0.9800 .
C51' H51F 0.9800 .
C52' H52D 0.9800 .
C52' H52E 0.9800 .
C52' H52F 0.9800 .
C53' C54' 1.388(11) .
C53' C58' 1.413(10) .
C54' C55' 1.379(11) .
C54' C59' 1.540(11) .
C55' H55' 0.9500 .
C55' C56' 1.398(11) .
C56' H56' 0.9500 .
C56' C57' 1.372(11) .
C57' H57' 0.9500 .
C57' C58' 1.399(10) .
C58' C62' 1.502(11) .
C59' H59' 1.0000 .
C59' C60' 1.553(12) .
C59' C61' 1.520(12) .
C60' H60D 0.9800 .
C60' H60E 0.9800 .
C60' H60F 0.9800 .
C61' H61D 0.9800 .
C61' H61E 0.9800 .
C61' H61F 0.9800 .
C62' H62' 1.0000 .
C62' C63' 1.512(11) .
C62' C64' 1.546(11) .
C63' H63D 0.9800 .
C63' H63E 0.9800 .
C63' H63F 0.9800 .
C64' H64D 0.9800 .
C64' H64E 0.9800 .
C64' H64F 0.9800 .
C1S' H1SD 0.9800 .
C1S' H1SE 0.9800 .
C1S' H1SF 0.9800 .
C1S' C2S' 1.483(19) .
C2S' H2SC 0.9900 .
C2S' H2SD 0.9900 .
C3S' H3SC 0.9900 .
C3S' H3SD 0.9900 .
C3S' C4S' 1.506(18) .
C4S' H4SD 0.9800 .
C4S' H4SE 0.9800 .
C4S' H4SF 0.9800 .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C1B C2B 1.544(18) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C3B C4B 1.523(19) .
C4B H4BA 0.9800 .
C4B H4BB 0.9800 .
C4B H4BC 0.9800 .
