#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105792.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_7105792
loop_
_publ_author_name
'Mason Stewart'
'Curtis Moore'
'Treffly Ditri'
'Liezel Labios'
'Arnold Rheingold'
'Joshua Figueroa'
_publ_section_title
;
 Electrophilic functionalization of well-behaved manganese monoanions
 supported by m-terphenyl isocyanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              406
_journal_paper_doi               10.1039/c0cc02742a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C105 H139 K Mn N3 O16'
_chemical_formula_weight         1793.23
_chemical_name_common            '[K(DME)(18-c-6)][Mn(CO)2(CNArMes2)3]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.168(5)
_cell_angle_beta                 96.275(5)
_cell_angle_gamma                98.166(5)
_cell_formula_units_Z            2
_cell_length_a                   12.881(5)
_cell_length_b                   15.819(5)
_cell_length_c                   24.700(5)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.25
_cell_volume                     4913(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         17902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+3.8105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                14377
_reflns_number_total             17902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02742A.TXT
_cod_data_source_block           JFig293
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.68652(2) 0.731372(18) 0.237752(12) 0.01577(8) Uani 1 1 d . . .
C1 C 0.64661(16) 0.79003(12) 0.18044(8) 0.0175(4) Uani 1 1 d . . .
C2 C 0.82475(16) 0.73394(11) 0.26610(8) 0.0171(4) Uani 1 1 d . . .
C3 C 0.60650(16) 0.65991(12) 0.27704(8) 0.0184(4) Uani 1 1 d . . .
C4 C 0.66984(16) 0.82187(13) 0.28677(8) 0.0190(4) Uani 1 1 d . . .
C5 C 0.69242(16) 0.64099(13) 0.18593(9) 0.0203(5) Uani 1 1 d . . .
C7 C 0.55707(16) 0.85463(12) 0.10193(8) 0.0185(4) Uani 1 1 d . . .
C8 C 0.49762(16) 0.91985(12) 0.11681(8) 0.0190(4) Uani 1 1 d . . .
C9 C 0.43236(18) 0.94807(13) 0.07572(9) 0.0251(5) Uani 1 1 d . . .
H9 H 0.3915 0.9915 0.0855 0.030 Uiso 1 1 calc R . .
C10 C 0.42584(19) 0.91426(14) 0.02109(9) 0.0297(5) Uani 1 1 d . . .
H10 H 0.3808 0.9340 -0.0063 0.036 Uiso 1 1 calc R . .
C11 C 0.48580(19) 0.85142(13) 0.00714(9) 0.0271(5) Uani 1 1 d . . .
H11 H 0.4818 0.8285 -0.0303 0.033 Uiso 1 1 calc R . .
C12 C 0.55203(17) 0.82057(12) 0.04636(8) 0.0205(4) Uani 1 1 d . . .
C13 C 0.45479(16) 0.91225(13) 0.21320(9) 0.0211(4) Uani 1 1 d . . .
C14 C 0.46221(17) 0.94927(14) 0.26714(9) 0.0255(5) Uani 1 1 d . . .
H14 H 0.4283 0.9176 0.2926 0.031 Uiso 1 1 calc R . .
C15 C 0.51751(18) 1.03109(14) 0.28522(9) 0.0268(5) Uani 1 1 d . . .
C16 C 0.56072(17) 1.07782(13) 0.24654(9) 0.0245(5) Uani 1 1 d . . .
H16 H 0.5955 1.1351 0.2578 0.029 Uiso 1 1 calc R . .
C17 C 0.55485(16) 1.04367(13) 0.19176(9) 0.0208(4) Uani 1 1 d . . .
C18 C 0.50336(16) 0.95889(12) 0.17495(8) 0.0187(4) Uani 1 1 d . . .
C19 C 0.61464(17) 0.75278(13) 0.02761(8) 0.0213(5) Uani 1 1 d . . .
C20 C 0.69598(18) 0.77230(14) -0.00447(9) 0.0261(5) Uani 1 1 d . . .
C21 C 0.74793(19) 0.70722(15) -0.02516(9) 0.0304(5) Uani 1 1 d . . .
H21 H 0.8029 0.7209 -0.0469 0.037 Uiso 1 1 calc R . .
C22 C 0.72182(19) 0.62245(15) -0.01497(9) 0.0314(6) Uani 1 1 d . . .
C23 C 0.64202(19) 0.60444(14) 0.01712(9) 0.0290(5) Uani 1 1 d . . .
H23 H 0.6238 0.5470 0.0247 0.035 Uiso 1 1 calc R . .
C24 C 0.58732(18) 0.66752(13) 0.03875(9) 0.0238(5) Uani 1 1 d . . .
C25 C 0.7285(2) 0.86316(15) -0.01790(10) 0.0378(6) Uani 1 1 d . . .
H25A H 0.7270 0.9046 0.0144 0.057 Uiso 1 1 calc R . .
H25B H 0.6793 0.8746 -0.0484 0.057 Uiso 1 1 calc R . .
H25C H 0.8002 0.8689 -0.0283 0.057 Uiso 1 1 calc R . .
C26 C 0.7798(2) 0.55327(17) -0.03828(11) 0.0445(7) Uani 1 1 d . . .
H26A H 0.7835 0.5574 -0.0773 0.067 Uiso 1 1 calc R . .
H26B H 0.7420 0.4966 -0.0339 0.067 Uiso 1 1 calc R . .
H26C H 0.8515 0.5609 -0.0187 0.067 Uiso 1 1 calc R . .
C27 C 0.49823(18) 0.64311(13) 0.07134(9) 0.0277(5) Uani 1 1 d . . .
H27A H 0.4397 0.6739 0.0610 0.042 Uiso 1 1 calc R . .
H27B H 0.5230 0.6585 0.1106 0.042 Uiso 1 1 calc R . .
H27C H 0.4739 0.5809 0.0637 0.042 Uiso 1 1 calc R . .
C28 C 0.39446(18) 0.82244(13) 0.19618(9) 0.0262(5) Uani 1 1 d . . .
H28A H 0.3537 0.8198 0.1600 0.039 Uiso 1 1 calc R . .
H28B H 0.3463 0.8081 0.2231 0.039 Uiso 1 1 calc R . .
H28C H 0.4443 0.7812 0.1944 0.039 Uiso 1 1 calc R . .
C29 C 0.5347(2) 1.06573(18) 0.34527(10) 0.0424(7) Uani 1 1 d . . .
H29A H 0.5596 1.1279 0.3495 0.064 Uiso 1 1 calc R . .
H29B H 0.5878 1.0372 0.3645 0.064 Uiso 1 1 calc R . .
H29C H 0.4680 1.0547 0.3608 0.064 Uiso 1 1 calc R . .
C30 C 0.60512(19) 1.09768(14) 0.15203(10) 0.0296(5) Uani 1 1 d . . .
H30A H 0.6492 1.1493 0.1724 0.044 Uiso 1 1 calc R . .
H30B H 0.5498 1.1146 0.1268 0.044 Uiso 1 1 calc R . .
H30C H 0.6491 1.0642 0.1310 0.044 Uiso 1 1 calc R . .
C31 C 0.98898(16) 0.70288(12) 0.32036(8) 0.0185(4) Uani 1 1 d . . .
C32 C 1.03482(16) 0.63223(12) 0.30038(8) 0.0189(4) Uani 1 1 d . . .
C33 C 1.11172(17) 0.60346(13) 0.33496(9) 0.0236(5) Uani 1 1 d . . .
H33 H 1.1438 0.5562 0.3216 0.028 Uiso 1 1 calc R . .
C34 C 1.14220(18) 0.64248(14) 0.38843(9) 0.0276(5) Uani 1 1 d . . .
H34 H 1.1937 0.6215 0.4117 0.033 Uiso 1 1 calc R . .
C35 C 1.09697(17) 0.71222(13) 0.40751(9) 0.0257(5) Uani 1 1 d . . .
H35 H 1.1174 0.7384 0.4443 0.031 Uiso 1 1 calc R . .
C36 C 1.02226(16) 0.74513(12) 0.37418(9) 0.0206(4) Uani 1 1 d . . .
C37 C 1.00479(16) 0.58832(12) 0.24276(8) 0.0186(4) Uani 1 1 d . . .
C38 C 0.90972(16) 0.53003(12) 0.22840(9) 0.0191(4) Uani 1 1 d . . .
C39 C 0.88759(17) 0.48711(13) 0.17514(9) 0.0227(5) Uani 1 1 d . . .
H39 H 0.8234 0.4481 0.1652 0.027 Uiso 1 1 calc R . .
C40 C 0.95634(18) 0.49954(13) 0.13630(9) 0.0246(5) Uani 1 1 d . . .
C41 C 1.04917(18) 0.55806(13) 0.15127(9) 0.0237(5) Uani 1 1 d . . .
H41 H 1.0970 0.5672 0.1250 0.028 Uiso 1 1 calc R . .
C42 C 1.07362(17) 0.60339(12) 0.20352(9) 0.0212(5) Uani 1 1 d . . .
C43 C 0.98133(17) 0.82424(13) 0.39512(8) 0.0213(5) Uani 1 1 d . . .
C44 C 1.05117(18) 0.90321(13) 0.40580(9) 0.0246(5) Uani 1 1 d . . .
C45 C 1.01215(19) 0.97699(14) 0.42518(9) 0.0285(5) Uani 1 1 d . . .
H45 H 1.0594 1.0299 0.4333 0.034 Uiso 1 1 calc R . .
C46 C 0.9070(2) 0.97617(14) 0.43299(9) 0.0289(5) Uani 1 1 d . . .
C47 C 0.84043(19) 0.89719(15) 0.42371(9) 0.0286(5) Uani 1 1 d . . .
H47 H 0.7687 0.8951 0.4300 0.034 Uiso 1 1 calc R . .
C48 C 0.87592(18) 0.82124(13) 0.40553(8) 0.0234(5) Uani 1 1 d . . .
C49 C 0.83220(17) 0.51409(13) 0.26903(9) 0.0229(5) Uani 1 1 d . . .
H49A H 0.8706 0.5083 0.3046 0.034 Uiso 1 1 calc R . .
H49B H 0.7828 0.4610 0.2558 0.034 Uiso 1 1 calc R . .
H49C H 0.7928 0.5625 0.2731 0.034 Uiso 1 1 calc R . .
C50 C 0.9316(2) 0.45145(17) 0.07892(10) 0.0391(6) Uani 1 1 d . . .
H50A H 0.9599 0.4882 0.0527 0.059 Uiso 1 1 calc R . .
H50B H 0.8549 0.4361 0.0695 0.059 Uiso 1 1 calc R . .
H50C H 0.9641 0.3990 0.0774 0.059 Uiso 1 1 calc R . .
C51 C 1.17082(18) 0.67118(14) 0.21642(10) 0.0285(5) Uani 1 1 d . . .
H51A H 1.2190 0.6553 0.2458 0.043 Uiso 1 1 calc R . .
H51B H 1.1501 0.7268 0.2283 0.043 Uiso 1 1 calc R . .
H51C H 1.2064 0.6755 0.1835 0.043 Uiso 1 1 calc R . .
C52 C 1.16576(18) 0.90926(14) 0.39681(10) 0.0312(5) Uani 1 1 d . . .
H52A H 1.1716 0.8727 0.3630 0.047 Uiso 1 1 calc R . .
H52B H 1.2059 0.8899 0.4279 0.047 Uiso 1 1 calc R . .
H52C H 1.1943 0.9691 0.3937 0.047 Uiso 1 1 calc R . .
C53 C 0.8656(2) 1.05839(16) 0.44914(11) 0.0404(6) Uani 1 1 d . . .
H53A H 0.8006 1.0453 0.4659 0.061 Uiso 1 1 calc R . .
H53B H 0.8504 1.0868 0.4164 0.061 Uiso 1 1 calc R . .
H53C H 0.9188 1.0966 0.4755 0.061 Uiso 1 1 calc R . .
C54 C 0.80023(18) 0.73768(14) 0.39811(9) 0.0273(5) Uani 1 1 d . . .
H54A H 0.8400 0.6900 0.4026 0.041 Uiso 1 1 calc R . .
H54B H 0.7605 0.7290 0.3613 0.041 Uiso 1 1 calc R . .
H54C H 0.7510 0.7398 0.4256 0.041 Uiso 1 1 calc R . .
C55 C 0.48802(16) 0.56132(12) 0.32767(8) 0.0187(4) Uani 1 1 d . . .
C56 C 0.45482(16) 0.58709(13) 0.37846(8) 0.0200(4) Uani 1 1 d . . .
C57 C 0.38109(17) 0.53021(13) 0.39906(9) 0.0234(5) Uani 1 1 d . . .
H57 H 0.3589 0.5467 0.4335 0.028 Uiso 1 1 calc R . .
C58 C 0.33895(18) 0.44995(14) 0.37069(9) 0.0265(5) Uani 1 1 d . . .
H58 H 0.2874 0.4126 0.3851 0.032 Uiso 1 1 calc R . .
C59 C 0.37306(17) 0.42528(13) 0.32115(9) 0.0247(5) Uani 1 1 d . . .
H59 H 0.3447 0.3702 0.3018 0.030 Uiso 1 1 calc R . .
C60 C 0.44777(16) 0.47883(13) 0.29878(8) 0.0206(4) Uani 1 1 d . . .
C61 C 0.48572(16) 0.44803(12) 0.24629(8) 0.0199(4) Uani 1 1 d . . .
C62 C 0.55300(16) 0.38569(12) 0.24605(9) 0.0222(5) Uani 1 1 d . . .
C63 C 0.58710(17) 0.35614(13) 0.19683(9) 0.0242(5) Uani 1 1 d . . .
H63 H 0.6338 0.3147 0.1970 0.029 Uiso 1 1 calc R . .
C64 C 0.55492(17) 0.38535(13) 0.14756(9) 0.0242(5) Uani 1 1 d . . .
C65 C 0.48635(17) 0.44563(13) 0.14863(9) 0.0233(5) Uani 1 1 d . . .
H65 H 0.4617 0.4649 0.1151 0.028 Uiso 1 1 calc R . .
C66 C 0.45248(16) 0.47882(12) 0.19687(9) 0.0209(5) Uani 1 1 d . . .
C67 C 0.49697(16) 0.67301(13) 0.41093(8) 0.0204(4) Uani 1 1 d . . .
C68 C 0.46701(17) 0.74857(13) 0.39323(9) 0.0241(5) Uani 1 1 d . . .
C69 C 0.50331(19) 0.82703(14) 0.42539(10) 0.0300(5) Uani 1 1 d . . .
H69 H 0.4837 0.8781 0.4130 0.036 Uiso 1 1 calc R . .
C70 C 0.56740(19) 0.83292(14) 0.47501(10) 0.0307(5) Uani 1 1 d . . .
C71 C 0.59618(18) 0.75801(15) 0.49209(9) 0.0286(5) Uani 1 1 d . . .
H71 H 0.6399 0.7611 0.5260 0.034 Uiso 1 1 calc R . .
C72 C 0.56271(17) 0.67823(14) 0.46080(9) 0.0238(5) Uani 1 1 d . . .
C73 C 0.59094(19) 0.35164(15) 0.29813(10) 0.0319(5) Uani 1 1 d . . .
H73A H 0.6151 0.3998 0.3273 0.048 Uiso 1 1 calc R . .
H73B H 0.6496 0.3200 0.2918 0.048 Uiso 1 1 calc R . .
H73C H 0.5328 0.3129 0.3092 0.048 Uiso 1 1 calc R . .
C74 C 0.5958(2) 0.35595(16) 0.09519(9) 0.0339(6) Uani 1 1 d . . .
H74A H 0.5370 0.3419 0.0654 0.051 Uiso 1 1 calc R . .
H74B H 0.6291 0.3047 0.0998 0.051 Uiso 1 1 calc R . .
H74C H 0.6481 0.4020 0.0862 0.051 Uiso 1 1 calc R . .
C75 C 0.38253(18) 0.54720(13) 0.19594(9) 0.0246(5) Uani 1 1 d . . .
H75A H 0.3306 0.5374 0.2217 0.037 Uiso 1 1 calc R . .
H75B H 0.3457 0.5448 0.1588 0.037 Uiso 1 1 calc R . .
H75C H 0.4257 0.6039 0.2067 0.037 Uiso 1 1 calc R . .
C76 C 0.39547(19) 0.74542(15) 0.34018(10) 0.0312(5) Uani 1 1 d . . .
H76A H 0.3445 0.6920 0.3343 0.047 Uiso 1 1 calc R . .
H76B H 0.4380 0.7473 0.3096 0.047 Uiso 1 1 calc R . .
H76C H 0.3574 0.7949 0.3421 0.047 Uiso 1 1 calc R . .
C77 C 0.6044(2) 0.91864(16) 0.51027(11) 0.0459(7) Uani 1 1 d . . .
H77A H 0.6676 0.9147 0.5352 0.069 Uiso 1 1 calc R . .
H77B H 0.5483 0.9332 0.5317 0.069 Uiso 1 1 calc R . .
H77C H 0.6212 0.9634 0.4867 0.069 Uiso 1 1 calc R . .
C78 C 0.5995(2) 0.59943(15) 0.48140(10) 0.0331(6) Uani 1 1 d . . .
H78A H 0.6071 0.5582 0.4501 0.050 Uiso 1 1 calc R . .
H78B H 0.5474 0.5728 0.5031 0.050 Uiso 1 1 calc R . .
H78C H 0.6678 0.6163 0.5044 0.050 Uiso 1 1 calc R . .
C79 C 0.10588(18) 0.37920(13) 0.23615(10) 0.0279(5) Uani 1 1 d . . .
H79A H 0.0540 0.3787 0.2034 0.033 Uiso 1 1 calc R . .
H79B H 0.1521 0.4359 0.2426 0.033 Uiso 1 1 calc R . .
C80 C 0.04930(18) 0.36587(13) 0.28471(9) 0.0261(5) Uani 1 1 d . . .
H80A H 0.1005 0.3616 0.3169 0.031 Uiso 1 1 calc R . .
H80B H 0.0121 0.4152 0.2937 0.031 Uiso 1 1 calc R . .
C81 C -0.09242(18) 0.27737(14) 0.31352(10) 0.0283(5) Uani 1 1 d . . .
H81A H -0.1341 0.3253 0.3167 0.034 Uiso 1 1 calc R . .
H81B H -0.0496 0.2774 0.3494 0.034 Uiso 1 1 calc R . .
C82 C -0.16481(18) 0.19367(14) 0.29826(10) 0.0287(5) Uani 1 1 d . . .
H82A H -0.2163 0.1869 0.3250 0.034 Uiso 1 1 calc R . .
H82B H -0.2045 0.1925 0.2615 0.034 Uiso 1 1 calc R . .
C83 C -0.16849(18) 0.04316(14) 0.28080(10) 0.0291(5) Uani 1 1 d . . .
H83A H -0.2023 0.0409 0.2426 0.035 Uiso 1 1 calc R . .
H83B H -0.2249 0.0340 0.3047 0.035 Uiso 1 1 calc R . .
C84 C -0.10019(18) -0.02552(14) 0.28429(10) 0.0286(5) Uani 1 1 d . . .
H84A H -0.0647 -0.0222 0.3223 0.034 Uiso 1 1 calc R . .
H84B H -0.1440 -0.0830 0.2744 0.034 Uiso 1 1 calc R . .
C85 C 0.0482(2) -0.07392(15) 0.24997(11) 0.0371(6) Uani 1 1 d . . .
H85A H 0.0084 -0.1327 0.2482 0.045 Uiso 1 1 calc R . .
H85B H 0.0959 -0.0610 0.2851 0.045 Uiso 1 1 calc R . .
C86 C 0.1114(2) -0.06896(14) 0.20294(11) 0.0368(6) Uani 1 1 d . . .
H86A H 0.1583 -0.1135 0.2029 0.044 Uiso 1 1 calc R . .
H86B H 0.0636 -0.0796 0.1679 0.044 Uiso 1 1 calc R . .
C87 C 0.23439(18) 0.02180(14) 0.16393(10) 0.0283(5) Uani 1 1 d . . .
H87A H 0.1873 0.0150 0.1288 0.034 Uiso 1 1 calc R . .
H87B H 0.2797 -0.0238 0.1623 0.034 Uiso 1 1 calc R . .
C88 C 0.30156(17) 0.10843(14) 0.17281(10) 0.0269(5) Uani 1 1 d . . .
H88A H 0.3442 0.1173 0.2094 0.032 Uiso 1 1 calc R . .
H88B H 0.3504 0.1127 0.1446 0.032 Uiso 1 1 calc R . .
C89 C 0.29295(18) 0.25712(13) 0.17467(10) 0.0281(5) Uani 1 1 d . . .
H89A H 0.3316 0.2642 0.1425 0.034 Uiso 1 1 calc R . .
H89B H 0.3451 0.2671 0.2081 0.034 Uiso 1 1 calc R . .
C90 C 0.21736(18) 0.31999(13) 0.17831(9) 0.0277(5) Uani 1 1 d . . .
H90A H 0.2555 0.3792 0.1794 0.033 Uiso 1 1 calc R . .
H90B H 0.1632 0.3081 0.1457 0.033 Uiso 1 1 calc R . .
C91 C 1.1146(2) 0.26354(17) 0.87591(11) 0.0396(6) Uani 1 1 d . . .
H91A H 1.1391 0.2312 0.8450 0.059 Uiso 0.727(9) 1 calc PR A 1
H91B H 1.1691 0.2722 0.9078 0.059 Uiso 0.727(9) 1 calc PR A 1
H91C H 1.1008 0.3195 0.8659 0.059 Uiso 0.727(9) 1 calc PR A 1
H91D H 1.1363 0.2289 0.8461 0.059 Uiso 0.273(9) 1 d PR A 2
H91E H 1.1755 0.2889 0.9014 0.059 Uiso 0.273(9) 1 d PR A 2
H91F H 1.0804 0.3082 0.8619 0.059 Uiso 0.273(9) 1 d PR A 2
C92 C 0.9797(2) 0.25774(17) 0.93297(11) 0.0428(7) Uani 1 1 d . . .
H92A H 0.9584 0.3129 0.9241 0.051 Uiso 1 1 calc R A 1
H92B H 1.0323 0.2695 0.9663 0.051 Uiso 1 1 calc R A 1
C94 C 0.7547(2) 0.2825(2) 0.96887(12) 0.0505(7) Uani 1 1 d . . .
H94A H 0.7755 0.3079 0.9364 0.076 Uiso 0.727(9) 1 calc PR A 1
H94B H 0.7542 0.3284 0.9988 0.076 Uiso 0.727(9) 1 calc PR A 1
H94C H 0.6839 0.2485 0.9599 0.076 Uiso 0.727(9) 1 calc PR A 1
H94D H 0.7310 0.2596 0.9313 0.076 Uiso 0.273(9) 1 d PR A 2
H94E H 0.7318 0.3372 0.9766 0.076 Uiso 0.273(9) 1 d PR A 2
H94F H 0.7256 0.2435 0.9925 0.076 Uiso 0.273(9) 1 d PR A 2
C95 C 0.3053(2) 0.17039(19) 0.32165(12) 0.0507(7) Uani 1 1 d . . .
H95A H 0.3825 0.1857 0.3275 0.076 Uiso 1 1 calc R . .
H95B H 0.2760 0.2016 0.2929 0.076 Uiso 1 1 calc R . .
H95C H 0.2861 0.1083 0.3104 0.076 Uiso 1 1 calc R . .
C96 C 0.1530(2) 0.17832(16) 0.36335(11) 0.0382(6) Uani 1 1 d . . .
H96A H 0.1272 0.1159 0.3539 0.046 Uiso 1 1 calc R . .
H96B H 0.1269 0.2082 0.3326 0.046 Uiso 1 1 calc R . .
C97 C 0.1126(2) 0.21083(15) 0.41446(10) 0.0375(6) Uani 1 1 d . . .
H97A H 0.0359 0.1896 0.4121 0.045 Uiso 1 1 calc R . .
H97B H 0.1492 0.1894 0.4464 0.045 Uiso 1 1 calc R . .
C98 C 0.0831(3) 0.3362(2) 0.46600(11) 0.0576(9) Uani 1 1 d . . .
H98A H 0.1030 0.3989 0.4717 0.086 Uiso 1 1 calc R . .
H98B H 0.1075 0.3123 0.4993 0.086 Uiso 1 1 calc R . .
H98C H 0.0061 0.3214 0.4580 0.086 Uiso 1 1 calc R . .
C99 C -0.1360(2) 0.24345(17) 0.12893(12) 0.0414(6) Uani 1 1 d . . .
H99A H -0.1366 0.2913 0.1575 0.062 Uiso 1 1 calc R . .
H99B H -0.1861 0.1936 0.1349 0.062 Uiso 1 1 calc R . .
H99C H -0.1565 0.2608 0.0929 0.062 Uiso 1 1 calc R . .
C100 C -0.0175(2) 0.16352(17) 0.08517(11) 0.0409(6) Uani 1 1 d . . .
H10A H 0.0564 0.1523 0.0897 0.049 Uiso 1 1 calc R . .
H10B H -0.0280 0.1918 0.0516 0.049 Uiso 1 1 calc R . .
C101 C -0.0906(2) 0.07879(16) 0.07735(10) 0.0399(6) Uani 1 1 d . . .
H10C H -0.1642 0.0878 0.0669 0.048 Uiso 1 1 calc R . .
H10D H -0.0705 0.0395 0.0477 0.048 Uiso 1 1 calc R . .
C102 C -0.1518(2) -0.03809(15) 0.12343(11) 0.0411(7) Uani 1 1 d . . .
H10E H -0.1473 -0.0593 0.1593 0.062 Uiso 1 1 calc R . .
H10F H -0.1306 -0.0801 0.0963 0.062 Uiso 1 1 calc R . .
H10G H -0.2247 -0.0300 0.1122 0.062 Uiso 1 1 calc R . .
C103 C 0.9497(2) 0.50810(17) 0.42765(11) 0.0428(7) Uani 1 1 d . . .
H10H H 1.0159 0.5259 0.4524 0.064 Uiso 1 1 calc R B 1
H10I H 0.9217 0.5592 0.4171 0.064 Uiso 1 1 calc R B 1
H10J H 0.9632 0.4730 0.3947 0.064 Uiso 1 1 calc R B 1
C104 C 0.7788(2) 0.43291(18) 0.42118(11) 0.0424(6) Uani 1 1 d . . .
H10K H 0.7919 0.4053 0.3852 0.051 Uiso 1 1 calc R C 1
H10L H 0.7450 0.4840 0.4148 0.051 Uiso 1 1 calc R C 1
C105 C 0.7059(2) 0.37134(17) 0.44633(11) 0.0397(6) Uani 1 1 d . F .
H10M H 0.7028 0.3944 0.4849 0.048 Uiso 1 1 calc R D 1
H10N H 0.6339 0.3644 0.4262 0.048 Uiso 1 1 calc R D 1
C106 C 0.6746(2) 0.23282(19) 0.47189(14) 0.0525(8) Uani 1 1 d . . .
H10O H 0.7000 0.1772 0.4700 0.079 Uiso 1 1 calc R E 1
H10P H 0.6017 0.2249 0.4538 0.079 Uiso 1 1 calc R E 1
H10Q H 0.6771 0.2565 0.5104 0.079 Uiso 1 1 calc R E 1
C93A C 0.8798(3) 0.1928(3) 0.94269(16) 0.0301(9) Uani 0.727(9) 1 d P A 1
H93A H 0.8295 0.1797 0.9085 0.036 Uiso 0.727(9) 1 calc PR A 1
H93B H 0.9025 0.1382 0.9518 0.036 Uiso 0.727(9) 1 calc PR A 1
C93B C 0.8860(9) 0.2415(12) 0.9354(5) 0.048(4) Uani 0.273(9) 1 d P A 2
H93C H 0.8681 0.1802 0.9406 0.057 Uiso 0.273(9) 1 calc PR A 2
H93D H 0.8469 0.2500 0.9001 0.057 Uiso 0.273(9) 1 calc PR A 2
K1 K 0.04473(4) 0.14446(3) 0.21896(2) 0.02393(11) Uani 1 1 d . . .
N1 N 0.62511(14) 0.82705(10) 0.14150(7) 0.0191(4) Uani 1 1 d . . .
N2 N 0.91397(13) 0.73377(10) 0.28586(7) 0.0177(4) Uani 1 1 d . . .
N3 N 0.56218(14) 0.61518(10) 0.30609(7) 0.0208(4) Uani 1 1 d . . .
O1 O 0.65932(12) 0.87844(9) 0.31855(6) 0.0266(3) Uani 1 1 d . . .
O2 O 0.69592(12) 0.58506(9) 0.15229(6) 0.0273(4) Uani 1 1 d . . .
O3 O 0.23417(11) 0.17218(9) 0.16928(6) 0.0250(3) Uani 1 1 d . . .
O4 O 0.16787(12) 0.31273(9) 0.22687(6) 0.0240(3) Uani 1 1 d . . .
O5 O -0.02514(12) 0.28827(9) 0.27203(6) 0.0253(3) Uani 1 1 d . . .
O6 O -0.10451(12) 0.12530(9) 0.29791(6) 0.0262(3) Uani 1 1 d . . .
O7 O -0.02307(12) -0.01342(9) 0.24731(6) 0.0263(3) Uani 1 1 d . . .
O8 O 0.17317(12) 0.01427(9) 0.20806(6) 0.0273(3) Uani 1 1 d . . .
O11 O 0.26370(15) 0.19304(12) 0.37131(8) 0.0465(5) Uani 1 1 d . . .
O12 O 0.13049(15) 0.30150(10) 0.42137(7) 0.0401(4) Uani 1 1 d . . .
O15 O -0.03245(13) 0.22112(10) 0.13109(7) 0.0360(4) Uani 1 1 d . . .
O16 O -0.08299(14) 0.04231(10) 0.12706(7) 0.0384(4) Uani 1 1 d . . .
O9A O 0.87497(16) 0.45900(14) 0.45476(9) 0.0379(7) Uani 0.898(5) 1 d P F 1
O10A O 0.74064(17) 0.29108(14) 0.44475(13) 0.0461(8) Uani 0.898(5) 1 d P F 1
O13A O 1.0227(8) 0.2179(6) 0.8887(3) 0.0420(16) Uani 0.727(9) 1 d P A 1
O14A O 0.8289(2) 0.2277(2) 0.98571(9) 0.0314(9) Uani 0.727(9) 1 d P A 1
O9B O 0.8719(14) 0.4202(11) 0.4177(9) 0.037(6) Uani 0.102(5) 1 d P F 2
O10B O 0.7396(14) 0.3205(13) 0.4833(8) 0.040(6) Uani 0.102(5) 1 d P F 2
O13B O 1.038(2) 0.2073(17) 0.9049(10) 0.061(7) Uani 0.273(9) 1 d P A 2
O14B O 0.8543(6) 0.2917(10) 0.9771(4) 0.065(5) Uani 0.273(9) 1 d 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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Mn1 C5 175.34(9) . . ?
C4 Mn1 C2 92.91(9) . . ?
C5 Mn1 C2 91.74(9) . . ?
C4 Mn1 C1 90.18(9) . . ?
C5 Mn1 C1 86.90(9) . . ?
C2 Mn1 C1 123.22(9) . . ?
C4 Mn1 C3 88.13(9) . . ?
C5 Mn1 C3 91.02(9) . . ?
C2 Mn1 C3 106.11(9) . . ?
C1 Mn1 C3 130.65(9) . . ?
N1 C1 Mn1 176.34(19) . . ?
N2 C2 Mn1 177.78(18) . . ?
N3 C3 Mn1 174.14(17) . . ?
O1 C4 Mn1 178.88(17) . . ?
O2 C5 Mn1 178.49(17) . . ?
N1 C7 C12 119.68(18) . . ?
N1 C7 C8 120.10(18) . . ?
C12 C7 C8 120.12(18) . . ?
C9 C8 C7 118.68(19) . . ?
C9 C8 C18 119.83(19) . . ?
C7 C8 C18 121.49(17) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.92(19) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 122.0(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.63(19) . . ?
C11 C12 C19 118.46(18) . . ?
C7 C12 C19 122.91(17) . . ?
C14 C13 C18 119.43(19) . . ?
C14 C13 C28 119.6(2) . . ?
C18 C13 C28 120.92(19) . . ?
C13 C14 C15 122.2(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 117.7(2) . . ?
C16 C15 C29 121.3(2) . . ?
C14 C15 C29 120.9(2) . . ?
C15 C16 C17 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 C30 119.42(19) . . ?
C18 C17 C30 121.53(19) . . ?
C13 C18 C17 119.28(19) . . ?
C13 C18 C8 120.35(18) . . ?
C17 C18 C8 120.34(19) . . ?
C20 C19 C24 119.5(2) . . ?
C20 C19 C12 120.14(19) . . ?
C24 C19 C12 120.2(2) . . ?
C21 C20 C19 119.5(2) . . ?
C21 C20 C25 118.8(2) . . ?
C19 C20 C25 121.7(2) . . ?
C20 C21 C22 121.9(2) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 117.8(2) . . ?
C23 C22 C26 121.7(2) . . ?
C21 C22 C26 120.5(3) . . ?
C22 C23 C24 122.4(2) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C19 118.8(2) . . ?
C23 C24 C27 119.82(19) . . ?
C19 C24 C27 121.3(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C28 H28A 109.5 . . ?
C13 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C13 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C29 H29A 109.5 . . ?
C15 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C15 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C30 H30A 109.5 . . ?
C17 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C17 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 119.49(18) . . ?
N2 C31 C36 120.04(18) . . ?
C32 C31 C36 120.40(18) . . ?
C33 C32 C31 118.80(19) . . ?
C33 C32 C37 119.38(18) . . ?
C31 C32 C37 121.81(17) . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 119.38(19) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 121.7(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 118.40(19) . . ?
C35 C36 C43 119.86(18) . . ?
C31 C36 C43 121.73(18) . . ?
C42 C37 C38 119.98(19) . . ?
C42 C37 C32 119.46(18) . . ?
C38 C37 C32 120.53(19) . . ?
C39 C38 C37 118.7(2) . . ?
C39 C38 C49 119.85(18) . . ?
C37 C38 C49 121.50(18) . . ?
C40 C39 C38 122.0(2) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 118.3(2) . . ?
C39 C40 C50 121.3(2) . . ?
C41 C40 C50 120.5(2) . . ?
C42 C41 C40 121.7(2) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C37 119.32(19) . . ?
C41 C42 C51 119.7(2) . . ?
C37 C42 C51 120.90(19) . . ?
C48 C43 C44 119.8(2) . . ?
C48 C43 C36 121.29(19) . . ?
C44 C43 C36 118.9(2) . . ?
C45 C44 C43 118.6(2) . . ?
C45 C44 C52 119.7(2) . . ?
C43 C44 C52 121.7(2) . . ?
C46 C45 C44 122.5(2) . . ?
C46 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C45 C46 C47 117.8(2) . . ?
C45 C46 C53 121.0(2) . . ?
C47 C46 C53 121.2(2) . . ?
C46 C47 C48 122.0(2) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C43 119.3(2) . . ?
C47 C48 C54 119.0(2) . . ?
C43 C48 C54 121.72(19) . . ?
C38 C49 H49A 109.5 . . ?
C38 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C38 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C50 H50A 109.5 . . ?
C40 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C40 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C42 C51 H51A 109.5 . . ?
C42 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C42 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 H52A 109.5 . . ?
C44 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C44 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 C56 120.38(17) . . ?
N3 C55 C60 119.16(19) . . ?
C56 C55 C60 120.44(19) . . ?
C57 C56 C55 118.43(18) . . ?
C57 C56 C67 119.36(19) . . ?
C55 C56 C67 122.21(18) . . ?
C58 C57 C56 121.9(2) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C59 C58 C57 119.0(2) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C60 121.81(19) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C55 118.4(2) . . ?
C59 C60 C61 119.97(18) . . ?
C55 C60 C61 121.59(18) . . ?
C62 C61 C66 119.7(2) . . ?
C62 C61 C60 119.35(18) . . ?
C66 C61 C60 120.95(19) . . ?
C63 C62 C61 119.23(19) . . ?
C63 C62 C73 119.5(2) . . ?
C61 C62 C73 121.3(2) . . ?
C64 C63 C62 122.0(2) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C65 C64 C63 117.7(2) . . ?
C65 C64 C74 120.7(2) . . ?
C63 C64 C74 121.6(2) . . ?
C64 C65 C66 122.44(19) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C65 C66 C61 118.91(19) . . ?
C65 C66 C75 120.08(18) . . ?
C61 C66 C75 121.01(19) . . ?
C72 C67 C68 119.37(19) . . ?
C72 C67 C56 120.11(18) . . ?
C68 C67 C56 120.44(18) . . ?
C69 C68 C67 119.3(2) . . ?
C69 C68 C76 119.8(2) . . ?
C67 C68 C76 120.90(19) . . ?
C70 C69 C68 121.9(2) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C71 C70 C69 118.3(2) . . ?
C71 C70 C77 120.4(2) . . ?
C69 C70 C77 121.3(2) . . ?
C70 C71 C72 121.7(2) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C71 C72 C67 119.4(2) . . ?
C71 C72 C78 118.76(19) . . ?
C67 C72 C78 121.79(19) . . ?
C62 C73 H73A 109.5 . . ?
C62 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C62 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C64 C74 H74A 109.5 . . ?
C64 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C64 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C66 C75 H75A 109.5 . . ?
C66 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C66 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C68 C76 H76A 109.5 . . ?
C68 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C68 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C70 C77 H77A 109.5 . . ?
C70 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C70 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 C78 H78A 109.5 . . ?
C72 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C72 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O4 C79 C80 109.68(17) . . ?
O4 C79 H79A 109.7 . . ?
C80 C79 H79A 109.7 . . ?
O4 C79 H79B 109.7 . . ?
C80 C79 H79B 109.7 . . ?
H79A C79 H79B 108.2 . . ?
O5 C80 C79 108.59(17) . . ?
O5 C80 H80A 110.0 . . ?
C79 C80 H80A 110.0 . . ?
O5 C80 H80B 110.0 . . ?
C79 C80 H80B 110.0 . . ?
H80A C80 H80B 108.4 . . ?
O5 C81 C82 108.45(19) . . ?
O5 C81 H81A 110.0 . . ?
C82 C81 H81A 110.0 . . ?
O5 C81 H81B 110.0 . . ?
C82 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
O6 C82 C81 109.30(18) . . ?
O6 C82 H82A 109.8 . . ?
C81 C82 H82A 109.8 . . ?
O6 C82 H82B 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.3 . . ?
O6 C83 C84 108.99(18) . . ?
O6 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
O6 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
O7 C84 C83 108.75(18) . . ?
O7 C84 H84A 109.9 . . ?
C83 C84 H84A 109.9 . . ?
O7 C84 H84B 109.9 . . ?
C83 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
O7 C85 C86 108.96(19) . . ?
O7 C85 H85A 109.9 . . ?
C86 C85 H85A 109.9 . . ?
O7 C85 H85B 109.9 . . ?
C86 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
O8 C86 C85 109.1(2) . . ?
O8 C86 H86A 109.9 . . ?
C85 C86 H86A 109.9 . . ?
O8 C86 H86B 109.9 . . ?
C85 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
O8 C87 C88 108.72(19) . . ?
O8 C87 H87A 109.9 . . ?
C88 C87 H87A 109.9 . . ?
O8 C87 H87B 109.9 . . ?
C88 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
O3 C88 C87 108.49(18) . . ?
O3 C88 H88A 110.0 . . ?
C87 C88 H88A 110.0 . . ?
O3 C88 H88B 110.0 . . ?
C87 C88 H88B 110.0 . . ?
H88A C88 H88B 108.4 . . ?
O3 C89 C90 108.30(18) . . ?
O3 C89 H89A 110.0 . . ?
C90 C89 H89A 110.0 . . ?
O3 C89 H89B 110.0 . . ?
C90 C89 H89B 110.0 . . ?
H89A C89 H89B 108.4 . . ?
O4 C90 C89 109.10(18) . . ?
O4 C90 H90A 109.9 . . ?
C89 C90 H90A 109.9 . . ?
O4 C90 H90B 109.9 . . ?
C89 C90 H90B 109.9 . . ?
H90A C90 H90B 108.3 . . ?
O13A C91 O13B 18.4(11) . . ?
O13A C91 H91A 109.5 . . ?
O13B C91 H91A 112.7 . . ?
O13A C91 H91B 109.5 . . ?
O13B C91 H91B 91.8 . . ?
H91A C91 H91B 109.5 . . ?
O13A C91 H91C 109.5 . . ?
O13B C91 H91C 122.1 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O13A C91 H91D 106.4 . . ?
O13B C91 H91D 109.4 . . ?
H91A C91 H91D 3.3 . . ?
H91B C91 H91D 109.9 . . ?
H91C C91 H91D 112.1 . . ?
O13A C91 H91E 126.0 . . ?
O13B C91 H91E 109.4 . . ?
H91A C91 H91E 107.9 . . ?
H91B C91 H91E 19.3 . . ?
H91C C91 H91E 92.7 . . ?
H91D C91 H91E 109.5 . . ?
O13A C91 H91F 94.5 . . ?
O13B C91 H91F 109.6 . . ?
H91A C91 H91F 107.7 . . ?
H91B C91 H91F 124.8 . . ?
H91C C91 H91F 17.6 . . ?
H91D C91 H91F 109.5 . . ?
H91E C91 H91F 109.5 . . ?
C93B C92 O13B 126.0(15) . . ?
C93B C92 O13A 119.3(7) . . ?
O13B C92 O13A 20.0(11) . . ?
C93B C92 C93A 29.8(9) . . ?
O13B C92 C93A 104.1(12) . . ?
O13A C92 C93A 106.5(4) . . ?
C93B C92 H92A 80.7 . . ?
O13B C92 H92A 128.1 . . ?
O13A C92 H92A 110.4 . . ?
C93A C92 H92A 110.4 . . ?
C93B C92 H92B 122.1 . . ?
O13B C92 H92B 93.5 . . ?
O13A C92 H92B 110.4 . . ?
C93A C92 H92B 110.4 . . ?
H92A C92 H92B 108.6 . . ?
O14B C94 O14A 46.1(7) . . ?
O14B C94 H94A 77.5 . . ?
O14A C94 H94A 109.5 . . ?
O14B C94 H94B 90.7 . . ?
O14A C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O14B C94 H94C 153.8 . . ?
O14A C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O14B C94 H94D 109.4 . . ?
O14A C94 H94D 103.1 . . ?
H94A C94 H94D 53.7 . . ?
H94B C94 H94D 147.1 . . ?
H94C C94 H94D 61.7 . . ?
O14B C94 H94E 109.7 . . ?
O14A C94 H94E 145.3 . . ?
H94A C94 H94E 81.7 . . ?
H94B C94 H94E 37.8 . . ?
H94C C94 H94E 96.4 . . ?
H94D C94 H94E 109.5 . . ?
O14B C94 H94F 109.3 . . ?
O14A C94 H94F 69.0 . . ?
H94A C94 H94F 162.9 . . ?
H94B C94 H94F 86.5 . . ?
H94C C94 H94F 57.6 . . ?
H94D C94 H94F 109.5 . . ?
H94E C94 H94F 109.5 . . ?
O11 C95 H95A 109.5 . . ?
O11 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O11 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O11 C96 C97 109.3(2) . . ?
O11 C96 H96A 109.8 . . ?
C97 C96 H96A 109.8 . . ?
O11 C96 H96B 109.8 . . ?
C97 C96 H96B 109.8 . . ?
H96A C96 H96B 108.3 . . ?
O12 C97 C96 109.4(2) . . ?
O12 C97 H97A 109.8 . . ?
C96 C97 H97A 109.8 . . ?
O12 C97 H97B 109.8 . . ?
C96 C97 H97B 109.8 . . ?
H97A C97 H97B 108.2 . . ?
O12 C98 H98A 109.5 . . ?
O12 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O12 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O15 C99 H99A 109.5 . . ?
O15 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O15 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O15 C100 C101 114.2(2) . . ?
O15 C100 H10A 108.7 . . ?
C101 C100 H10A 108.7 . . ?
O15 C100 H10B 108.7 . . ?
C101 C100 H10B 108.7 . . ?
H10A C100 H10B 107.6 . . ?
O16 C101 C100 108.6(2) . . ?
O16 C101 H10C 110.0 . . ?
C100 C101 H10C 110.0 . . ?
O16 C101 H10D 110.0 . . ?
C100 C101 H10D 110.0 . . ?
H10C C101 H10D 108.3 . . ?
O16 C102 H10E 109.5 . . ?
O16 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O16 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
O9A C103 O9B 40.3(7) . . ?
O9A C103 H10H 109.5 . . ?
O9B C103 H10H 130.4 . . ?
O9A C103 H10I 109.5 . . ?
O9B C103 H10I 117.4 . . ?
H10H C103 H10I 109.5 . . ?
O9A C103 H10J 109.5 . . ?
O9B C103 H10J 69.8 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
O9B C104 O9A 45.8(9) . . ?
O9B C104 C105 119.9(8) . . ?
O9A C104 C105 111.5(2) . . ?
O9B C104 H10K 64.1 . . ?
O9A C104 H10K 109.3 . . ?
C105 C104 H10K 109.3 . . ?
O9B C104 H10L 130.1 . . ?
O9A C104 H10L 109.3 . . ?
C105 C104 H10L 109.3 . . ?
H10K C104 H10L 108.0 . . ?
O10B C105 O10A 43.2(10) . . ?
O10B C105 C104 123.4(8) . . ?
O10A C105 C104 110.5(2) . . ?
O10B C105 H10M 66.4 . . ?
O10A C105 H10M 109.5 . . ?
C104 C105 H10M 109.5 . . ?
O10B C105 H10N 125.7 . . ?
O10A C105 H10N 109.5 . . ?
C104 C105 H10N 109.5 . . ?
H10M C105 H10N 108.1 . . ?
O10A C106 O10B 40.5(8) . . ?
O10A C106 H10O 109.5 . . ?
O10B C106 H10O 127.5 . . ?
O10A C106 H10P 109.5 . . ?
O10B C106 H10P 120.5 . . ?
H10O C106 H10P 109.5 . . ?
O10A C106 H10Q 109.5 . . ?
O10B C106 H10Q 69.1 . . ?
H10O C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
O14A C93A C92 111.1(3) . . ?
O14A C93A H93A 109.4 . . ?
C92 C93A H93A 109.4 . . ?
O14A C93A H93B 109.4 . . ?
C92 C93A H93B 109.4 . . ?
H93A C93A H93B 108.0 . . ?
C92 C93B O14B 112.6(10) . . ?
C92 C93B H93C 109.1 . . ?
O14B C93B H93C 109.1 . . ?
C92 C93B H93D 109.1 . . ?
O14B C93B H93D 109.1 . . ?
H93C C93B H93D 107.8 . . ?
O7 K1 O5 118.46(5) . . ?
O7 K1 O8 60.59(5) . . ?
O5 K1 O8 155.47(5) . . ?
O7 K1 O3 119.67(5) . . ?
O5 K1 O3 118.09(5) . . ?
O8 K1 O3 59.33(5) . . ?
O7 K1 O4 158.28(5) . . ?
O5 K1 O4 59.66(5) . . ?
O8 K1 O4 111.21(5) . . ?
O3 K1 O4 58.50(4) . . ?
O7 K1 O6 59.74(4) . . ?
O5 K1 O6 58.80(4) . . ?
O8 K1 O6 115.78(5) . . ?
O3 K1 O6 163.43(4) . . ?
O4 K1 O6 115.11(5) . . ?
C1 N1 C7 154.7(2) . . ?
C2 N2 C31 151.98(19) . . ?
C3 N3 C55 163.74(19) . . ?
C88 O3 C89 111.94(16) . . ?
C88 O3 K1 116.65(12) . . ?
C89 O3 K1 119.34(13) . . ?
C79 O4 C90 111.20(16) . . ?
C79 O4 K1 112.01(12) . . ?
C90 O4 K1 109.24(11) . . ?
C81 O5 C80 111.79(16) . . ?
C81 O5 K1 119.83(12) . . ?
C80 O5 K1 117.12(13) . . ?
C82 O6 C83 112.31(17) . . ?
C82 O6 K1 109.73(13) . . ?
C83 O6 K1 105.53(13) . . ?
C85 O7 C84 112.30(17) . . ?
C85 O7 K1 118.96(13) . . ?
C84 O7 K1 121.58(12) . . ?
C87 O8 C86 110.92(18) . . ?
C87 O8 K1 112.54(12) . . ?
C86 O8 K1 110.96(13) . . ?
C96 O11 C95 111.0(2) . . ?
C97 O12 C98 111.9(2) . . ?
C99 O15 C100 114.03(19) . . ?
C101 O16 C102 112.23(18) . . ?
C104 O9A C103 111.5(2) . . ?
C105 O10A C106 111.0(2) . . ?
C91 O13A C92 114.9(6) . . ?
C93A O14A C94 114.1(3) . . ?
C93A O14A H94F 136.4 . . ?
C94 O14A H94F 39.4 . . ?
C104 O9B C103 110.4(12) . . ?
C105 O10B C106 110.0(11) . . ?
C92 O13B C91 109.3(17) . . ?
C94 O14B C93B 107.0(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C4 1.826(2) . ?
Mn1 C5 1.830(2) . ?
Mn1 C2 1.834(2) . ?
Mn1 C1 1.841(2) . ?
Mn1 C3 1.845(2) . ?
C1 N1 1.206(3) . ?
C2 N2 1.199(3) . ?
C3 N3 1.194(3) . ?
C4 O1 1.159(2) . ?
C5 O2 1.156(2) . ?
C7 N1 1.388(2) . ?
C7 C12 1.411(3) . ?
C7 C8 1.411(3) . ?
C8 C9 1.398(3) . ?
C8 C18 1.491(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C19 1.495(3) . ?
C13 C14 1.384(3) . ?
C13 C18 1.406(3) . ?
C13 C28 1.512(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C29 1.506(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(3) . ?
C17 C30 1.508(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.409(3) . ?
C20 C21 1.388(3) . ?
C20 C25 1.521(3) . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 C26 1.509(3) . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 C27 1.502(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N2 1.394(2) . ?
C31 C32 1.405(3) . ?
C31 C36 1.415(3) . ?
C32 C33 1.395(3) . ?
C32 C37 1.499(3) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C43 1.490(3) . ?
C37 C42 1.400(3) . ?
C37 C38 1.410(3) . ?
C38 C39 1.394(3) . ?
C38 C49 1.507(3) . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 C50 1.513(3) . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 C51 1.509(3) . ?
C43 C48 1.404(3) . ?
C43 C44 1.413(3) . ?
C44 C45 1.394(3) . ?
C44 C52 1.508(3) . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(3) . ?
C46 C53 1.506(3) . ?
C47 C48 1.393(3) . ?
C47 H47 0.9500 . ?
C48 C54 1.508(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 N3 1.378(3) . ?
C55 C56 1.407(3) . ?
C55 C60 1.417(3) . ?
C56 C57 1.390(3) . ?
C56 C67 1.499(3) . ?
C57 C58 1.388(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.391(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.493(3) . ?
C61 C62 1.402(3) . ?
C61 C66 1.408(3) . ?
C62 C63 1.394(3) . ?
C62 C73 1.507(3) . ?
C63 C64 1.390(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(3) . ?
C64 C74 1.502(3) . ?
C65 C66 1.389(3) . ?
C65 H65 0.9500 . ?
C66 C75 1.503(3) . ?
C67 C72 1.404(3) . ?
C67 C68 1.405(3) . ?
C68 C69 1.390(3) . ?
C68 C76 1.509(3) . ?
C69 C70 1.387(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(3) . ?
C70 C77 1.515(3) . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 C78 1.513(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 O4 1.422(3) . ?
C79 C80 1.489(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O5 1.429(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O5 1.422(3) . ?
C81 C82 1.493(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 O6 1.418(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O6 1.431(2) . ?
C83 C84 1.496(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O7 1.428(3) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 O7 1.419(3) . ?
C85 C86 1.492(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 O8 1.424(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 O8 1.419(3) . ?
C87 C88 1.494(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 O3 1.424(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 O3 1.431(2) . ?
C89 C90 1.490(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 O4 1.426(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 O13A 1.383(10) . ?
C91 O13B 1.52(3) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 H91D 0.9600 . ?
C91 H91E 0.9600 . ?
C91 H91F 0.9600 . ?
C92 C93B 1.207(12) . ?
C92 O13B 1.36(3) . ?
C92 O13A 1.407(11) . ?
C92 C93A 1.586(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C94 O14B 1.261(8) . ?
C94 O14A 1.436(4) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94D 0.9600 . ?
C94 H94E 0.9600 . ?
C94 H94F 0.9600 . ?
C95 O11 1.423(3) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 O11 1.400(3) . ?
C96 C97 1.487(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 O12 1.409(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O12 1.414(3) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 O15 1.424(3) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 O15 1.424(3) . ?
C100 C101 1.505(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 O16 1.411(3) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 O16 1.432(3) . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C103 O9A 1.421(3) . ?
C103 O9B 1.573(16) . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C104 O9B 1.255(18) . ?
C104 O9A 1.396(3) . ?
C104 C105 1.488(4) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C105 O10B 1.356(16) . ?
C105 O10A 1.403(3) . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C106 O10A 1.434(4) . ?
C106 O10B 1.496(18) . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C93A O14A 1.412(5) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C93B O14B 1.368(14) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
K1 O7 2.7169(16) . ?
K1 O5 2.8110(17) . ?
K1 O8 2.8279(17) . ?
K1 O3 2.8493(18) . ?
K1 O4 2.8741(16) . ?
K1 O6 2.8933(18) . ?
O14A H94F 1.4126 . ?
