#------------------------------------------------------------------------------
#$Date: 2021-09-30 02:10:31 +0300 (Thu, 30 Sep 2021) $
#$Revision: 269382 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708467.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_7708467
loop_
_publ_author_name
'Bae, Dae Young'
'Lee, Gunhee'
'Lee, Eunsung'
_publ_section_title
;
 Reduction of highly bulky triphenolamine molybdenum nitrido and chloride
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02375F
_journal_year                    2021
_chemical_formula_moiety         'C132 H168 Cl5 K5 Mo2 N2 O6, 2.5(C5 H12)'
_chemical_formula_sum            'C144.5 H198 Cl5 K5 Mo2 N2 O6'
_chemical_formula_weight         2623.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                111.84(3)
_cell_angle_beta                 100.76(3)
_cell_angle_gamma                99.58(3)
_cell_formula_units_Z            2
_cell_length_a                   18.820(4)
_cell_length_b                   21.472(4)
_cell_length_c                   23.757(5)
_cell_measurement_reflns_used    41484
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.280
_cell_measurement_theta_min      1.184
_cell_volume                     8457(4)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.660
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75919
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        23.328
_diffrn_reflns_theta_max         27.280
_diffrn_reflns_theta_min         1.184
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_description       plate
_exptl_crystal_F_000             2782
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         41484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0770
_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)+(0.1495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21927
_reflns_number_total             41484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02375f2.cif
_cod_data_source_block           p-1
_cod_original_formula_sum        'C144.50 H198 Cl5 K5 Mo2 N2 O6'
_cod_database_code               7708467
_shelx_shelxl_version_number     2016/4
_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   0.991
_shelx_estimated_absorpt_t_min   0.972
_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. Uiso/Uaniso restraints and constraints
Uanis(C144) = Uanis(C143) = Uanis(C145) = Uanis(C146) = Uanis(C147)
Uanis(C138) = Uanis(C141) = Uanis(C139) = Uanis(C142) = Uanis(C140)
Uanis(C148) = Uanis(C149) = Uanis(C150) = Uanis(C151) = Uanis(C152)
3. Others
 Fixed Sof: C150(0.5) H15A(0.5) H15B(0.5) C151(0.5) H15C(0.5) H15D(0.5)
 C152(0.5) H15E(0.5) H15F(0.5) H15G(0.5) C149(0.5) H14A(0.5) H14B(0.5)
 C143(0.5) H14F(0.5) H14G(0.5) H14H(0.5) C146(0.5) H14I(0.5) H14J(0.5)
 C145(0.5) H14K(0.5) H14L(0.5) C147(0.5) H14M(0.5) H14N(0.5) H14O(0.5)
 C144(0.5) H14P(0.5) H14Q(0.5) C148(0.5) H14C(0.5) H14D(0.5) H14E(0.5)
 C141(0.5) H14R(0.5) H14S(0.5) C139(0.5) H13U(0.5) H13V(0.5) C142(0.5)
 H14T(0.5) H14U(0.5) H14V(0.5) C140(0.5) H14W(0.5) H14X(0.5) C138(0.5)
 H13W(0.5) H13X(0.5) H13Y(0.5)
4.a Ternary CH refined with riding coordinates:
 C127(H127), C20(H20), C51(H51), C61(H61), C17(H17), C39(H39), C7(H7),
 C105(H105), C86(H86), C130(H130), C80(H80), C102(H102), C83(H83), C36(H36),
 C124(H124), C108(H108), C64(H64), C42(H42)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C57(H57A,H57B), C96(H96A,H96B), C118(H11A,H11B), C33(H33A,
 H33B), C77(H77A,H77B), C135(H13L,H13M), C136(H13N,H13O), C150(H15A,H15B),
 C151(H15C,H15D), C134(H13P,H13Q), C149(H14A,H14B), C146(H14I,H14J), C145(H14K,
 H14L), C144(H14P,H14Q), C141(H14R,H14S), C139(H13U,H13V), C140(H14W,H14X)
4.c Me refined with riding coordinates:
 C137(H13I,H13J,H13K), C152(H15E,H15F,H15G), C143(H14F,H14G,H14H), C133(H13R,
 H13S,H13T), C147(H14M,H14N,H14O), C148(H14C,H14D,H14E), C142(H14T,H14U,H14V),
 C138(H13W,H13X,H13Y)
4.d Aromatic/amide H refined with riding coordinates:
 C112(H112), C79(H79), C68(H68), C59(H59), C28(H28), C6(H6), C76(H76),
 C60(H60), C14(H14), C75(H75), C58(H58), C16(H16), C2(H2), C24(H24), C46(H46),
 C101(H101), C119(H119), C50(H50), C29(H29), C15(H15), C97(H97), C35(H35),
 C74(H74), C123(H123), C30(H30), C90(H90), C120(H120), C98(H98), C121(H121),
 C99(H99)
4.e Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C), C85(H85A,H85B,
 H85C), C106(H10A,H10B,H10C), C128(H12A,H12B,H12C), C9(H9A,H9B,H9C), C129(H12D,
 H12E,H12F), C19(H19A,H19B,H19C), C104(H10D,H10E,H10F), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C81(H81A,H81B,H81C), C52(H52A,H52B,H52C), C40(H40A,H40B,
 H40C), C131(H13C,H13D,H13E), C41(H41A,H41B,H41C), C125(H12G,H12H,H12I),
 C84(H84A,H84B,H84C), C63(H63A,H63B,H63C), C53(H53A,H53B,H53C), C103(H10G,H10H,
 H10I), C132(H13F,H13G,H13H), C43(H43A,H43B,H43C), C82(H82A,H82B,H82C),
 C87(H87A,H87B,H87C), C65(H65A,H65B,H65C), C107(H10J,H10K,H10L), C88(H88A,H88B,
 H88C), C37(H37A,H37B,H37C), C126(H12J,H12K,H12L), C109(H10M,H10N,H10O),
 C110(H11C,H11D,H11E), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C), C66(H66A,H66B,
 H66C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 153.0 electrons were 
found in a volume of 868.0 A^3 in 1 void. 
This is consistent with the presence of 
2 [n-pentane] per formula unit 
which account for 144.0 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Mo1 Mo 0.60196(2) 0.41034(2) 0.83103(2) 0.05575(10) Uani 1 1 d . . . . .
Mo2 Mo 0.22605(2) 0.20293(2) 0.62016(2) 0.05934(11) Uani 1 1 d . . . . .
K1 K 0.67464(5) 0.39909(5) 0.70094(4) 0.0674(2) Uani 1 1 d . . . . .
K4 K 0.28218(5) 0.37232(5) 0.76830(4) 0.0706(2) Uani 1 1 d . . . . .
K2 K 0.48201(5) 0.42083(5) 0.69146(4) 0.0697(2) Uani 1 1 d . . . . .
Cl1 Cl 0.47210(5) 0.42879(5) 0.82670(4) 0.0626(2) Uani 1 1 d . . . . .
K3 K 0.44995(6) 0.25816(5) 0.77791(4) 0.0773(3) Uani 1 1 d . . . . .
K5 K 0.39884(6) 0.22846(5) 0.55183(6) 0.0837(3) Uani 1 1 d . . . . .
Cl5 Cl 0.33421(6) 0.30781(5) 0.65395(5) 0.0707(3) Uani 1 1 d . . . . .
Cl4 Cl 0.28685(6) 0.19111(6) 0.71739(5) 0.0719(3) Uani 1 1 d . . . . .
Cl3 Cl 0.54138(6) 0.34171(6) 0.58507(5) 0.0767(3) Uani 1 1 d . . . . .
Cl2 Cl 0.54782(8) 0.31959(8) 0.72491(7) 0.0933(4) Uani 1 1 d . . . . .
O1 O 0.62251(15) 0.48815(13) 0.79639(12) 0.0611(6) Uani 1 1 d . . . . .
O3 O 0.56975(15) 0.34711(13) 0.87577(12) 0.0613(6) Uani 1 1 d . . . . .
O4 O 0.17390(14) 0.26747(13) 0.68030(13) 0.0643(7) Uani 1 1 d . . . . .
O2 O 0.70206(15) 0.39124(14) 0.81659(12) 0.0625(7) Uani 1 1 d . . . . .
O6 O 0.28047(15) 0.13643(13) 0.56332(13) 0.0643(7) Uani 1 1 d . . . . .
O5 O 0.16950(16) 0.22025(14) 0.54689(13) 0.0663(7) Uani 1 1 d . . . . .
N1 N 0.67144(17) 0.47996(16) 0.92571(14) 0.0586(8) Uani 1 1 d . . . . .
N2 N 0.13464(19) 0.11124(17) 0.59183(16) 0.0659(8) Uani 1 1 d . . . . .
C4 C 0.5556(2) 0.5782(2) 0.74628(19) 0.0617(9) Uani 1 1 d . . . . .
C113 C 0.4418(2) 0.0933(2) 0.53293(19) 0.0677(11) Uani 1 1 d . . . . .
C55 C 0.5573(2) 0.3684(2) 0.93295(18) 0.0620(9) Uani 1 1 d . . . . .
C114 C 0.3728(2) 0.0726(2) 0.4858(2) 0.0684(11) Uani 1 1 d . . . . .
C70 C 0.1126(2) 0.3819(2) 0.73474(18) 0.0612(9) Uani 1 1 d . . . . .
C112 C 0.5059(2) 0.1299(2) 0.5258(2) 0.0698(11) Uani 1 1 d . . . . .
H112 H 0.551534 0.146113 0.558092 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6326(2) 0.5559(2) 0.83441(19) 0.0608(9) Uani 1 1 d . . . . .
C54 C 0.5222(2) 0.3177(2) 0.95094(18) 0.0626(10) Uani 1 1 d . . . . .
C5 C 0.4801(2) 0.5784(2) 0.73533(19) 0.0642(10) Uani 1 1 d . . . . .
C13 C 0.7170(2) 0.5424(2) 0.92407(18) 0.0642(10) Uani 1 1 d . . . . .
H13A H 0.747877 0.573329 0.967460 0.077 Uiso 1 1 calc R U . . .
H13B H 0.751667 0.527480 0.898187 0.077 Uiso 1 1 calc R U . . .
C72 C 0.0999(2) 0.2534(2) 0.67303(19) 0.0649(10) Uani 1 1 d . . . . .
C10 C 0.6024(2) 0.6002(2) 0.81199(19) 0.0640(10) Uani 1 1 d . . . . .
C79 C 0.1675(2) 0.4768(2) 0.83808(19) 0.0647(10) Uani 1 1 d . . . . .
H79 H 0.179097 0.493989 0.882685 0.078 Uiso 1 1 calc R U . . .
C68 C 0.1757(2) 0.4944(2) 0.7457(2) 0.0658(10) Uani 1 1 d . . . . .
H68 H 0.191503 0.524061 0.726529 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6753(2) 0.5834(2) 0.89921(18) 0.0634(10) Uani 1 1 d . . . . .
C26 C 0.8197(2) 0.3675(2) 0.75969(19) 0.0673(11) Uani 1 1 d . . . . .
C47 C 0.4167(2) 0.2113(2) 0.8819(2) 0.0685(11) Uani 1 1 d . . . . .
C69 C 0.1386(2) 0.4251(2) 0.70756(19) 0.0630(10) Uani 1 1 d . . . . .
C59 C 0.5290(2) 0.4080(2) 1.05203(19) 0.0674(10) Uani 1 1 d . . . . .
H59 H 0.518323 0.421492 1.091767 0.081 Uiso 1 1 calc R U . . .
C28 C 0.8967(2) 0.3909(2) 0.8672(2) 0.0753(12) Uani 1 1 d . . . . .
H28 H 0.935616 0.378304 0.848601 0.090 Uiso 1 1 calc R U . . .
C56 C 0.5784(2) 0.4393(2) 0.97639(18) 0.0605(9) Uani 1 1 d . . . . .
C27 C 0.8288(2) 0.3855(2) 0.82865(18) 0.0640(10) Uani 1 1 d . . . . .
C6 C 0.4385(2) 0.5652(2) 0.6750(2) 0.0659(10) Uani 1 1 d . . . . .
H6 H 0.387411 0.566291 0.668571 0.079 Uiso 1 1 calc R U . . .
C76 C -0.0117(2) 0.2943(2) 0.68314(19) 0.0664(10) Uani 1 1 d . . . . .
H76 H -0.034275 0.331808 0.696260 0.080 Uiso 1 1 calc R U . . .
C3 C 0.5885(2) 0.5631(2) 0.6951(2) 0.0649(10) Uani 1 1 d . . . . .
C48 C 0.4938(2) 0.2431(2) 0.90390(19) 0.0666(10) Uani 1 1 d . . . . .
C71 C 0.0654(2) 0.3081(2) 0.69533(19) 0.0622(9) Uani 1 1 d . . . . .
C67 C 0.1902(2) 0.5215(2) 0.8108(2) 0.0650(10) Uani 1 1 d . . . . .
C62 C 0.3554(3) 0.3096(2) 0.8890(2) 0.0729(12) Uani 1 1 d . . . . .
H62A H 0.405857 0.338603 0.898462 0.109 Uiso 1 1 calc R U . . .
H62B H 0.325918 0.337591 0.912640 0.109 Uiso 1 1 calc R U . . .
H62C H 0.331125 0.291125 0.843751 0.109 Uiso 1 1 calc R U . . .
C93 C 0.1418(2) 0.1864(2) 0.4357(2) 0.0698(11) Uani 1 1 d . . . . .
C32 C 0.7684(2) 0.4002(2) 0.85500(18) 0.0615(10) Uani 1 1 d . . . . .
C60 C 0.5106(2) 0.3372(2) 1.01034(19) 0.0679(10) Uani 1 1 d . . . . .
H60 H 0.490044 0.302731 1.023013 0.081 Uiso 1 1 calc R U . . .
C57 C 0.6189(2) 0.4991(2) 0.96508(18) 0.0646(10) Uani 1 1 d . . . . .
H57A H 0.581245 0.516382 0.944156 0.078 Uiso 1 1 calc R U . . .
H57B H 0.647220 0.537450 1.006268 0.078 Uiso 1 1 calc R U . . .
C117 C 0.2065(2) 0.0240(2) 0.5442(2) 0.0704(11) Uani 1 1 d . . . . .
C78 C 0.1277(2) 0.4068(2) 0.80094(19) 0.0649(10) Uani 1 1 d . . . . .
C116 C 0.2636(2) 0.0666(2) 0.53522(19) 0.0653(10) Uani 1 1 d . . . . .
C25 C 0.7787(2) 0.3002(2) 0.71465(19) 0.0682(11) Uani 1 1 d . . . . .
C14 C 0.6839(2) 0.6529(2) 0.9381(2) 0.0679(10) Uani 1 1 d . . . . .
H14 H 0.711293 0.670819 0.981068 0.082 Uiso 1 1 calc R U . . .
C75 C -0.0561(2) 0.2274(2) 0.6524(2) 0.0724(11) Uani 1 1 d . . . . .
H75 H -0.109144 0.218619 0.642507 0.087 Uiso 1 1 calc R U . . .
C58 C 0.5626(2) 0.4571(2) 1.03465(18) 0.0648(10) Uani 1 1 d . . . . .
H58 H 0.575502 0.504709 1.063134 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6153(3) 0.6709(2) 0.8538(2) 0.0698(11) Uani 1 1 d . . . . .
H16 H 0.596699 0.701415 0.838094 0.084 Uiso 1 1 calc R U . . .
C92 C 0.1425(3) 0.2578(3) 0.4394(2) 0.0760(12) Uani 1 1 d . . . . .
C2 C 0.5442(2) 0.5488(2) 0.6361(2) 0.0665(10) Uani 1 1 d . . . . .
H2 H 0.565815 0.537264 0.601679 0.080 Uiso 1 1 calc R U . . .
C96 C 0.0828(2) 0.0895(2) 0.5278(2) 0.0702(11) Uani 1 1 d . . . . .
H96A H 0.059427 0.039039 0.511199 0.084 Uiso 1 1 calc R U . . .
H96B H 0.042269 0.113300 0.533350 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7952(3) 0.3335(3) 0.6303(2) 0.0853(14) Uani 1 1 d . . . . .
C115 C 0.3046(2) 0.0335(2) 0.4934(2) 0.0695(11) Uani 1 1 d . . . . .
C94 C 0.1436(2) 0.1703(2) 0.4877(2) 0.0684(11) Uani 1 1 d . . . . .
C24 C 0.7680(3) 0.2855(3) 0.6507(2) 0.0794(13) Uani 1 1 d . . . . .
H24 H 0.740688 0.240293 0.620362 0.095 Uiso 1 1 calc R U . . .
C46 C 0.3904(3) 0.1431(2) 0.8337(2) 0.0771(12) Uani 1 1 d . . . . .
H46 H 0.338187 0.121483 0.818184 0.092 Uiso 1 1 calc R U . . .
C18 C 0.6918(3) 0.5230(3) 0.6463(2) 0.0784(12) Uani 1 1 d . . . . .
H18A H 0.689079 0.546756 0.618167 0.118 Uiso 1 1 calc R U . . .
H18B H 0.656753 0.476788 0.624834 0.118 Uiso 1 1 calc R U . . .
H18C H 0.742849 0.518389 0.657871 0.118 Uiso 1 1 calc R U . . .
C118 C 0.1666(3) 0.0527(2) 0.5942(2) 0.0708(11) Uani 1 1 d . . . . .
H11A H 0.125458 0.014466 0.589902 0.085 Uiso 1 1 calc R U . . .
H11B H 0.202281 0.068808 0.636105 0.085 Uiso 1 1 calc R U . . .
C122 C 0.3714(3) 0.0844(2) 0.4312(2) 0.0732(12) Uani 1 1 d . . . . .
C33 C 0.7219(2) 0.4452(2) 0.95290(18) 0.0638(10) Uani 1 1 d . . . . .
H33A H 0.690783 0.401987 0.950794 0.077 Uiso 1 1 calc R U . . .
H33B H 0.745657 0.476068 0.997962 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7833(2) 0.4270(2) 0.92122(18) 0.0623(10) Uani 1 1 d . . . . .
C49 C 0.5451(3) 0.2056(2) 0.8813(2) 0.0710(11) Uani 1 1 d . . . . .
C73 C 0.0543(2) 0.1847(2) 0.6469(2) 0.0665(10) Uani 1 1 d . . . . .
C8 C 0.3709(3) 0.5329(2) 0.7697(2) 0.0738(12) Uani 1 1 d . . . . .
H8A H 0.383592 0.488200 0.755272 0.111 Uiso 1 1 calc R U . . .
H8B H 0.332784 0.533629 0.735793 0.111 Uiso 1 1 calc R U . . .
H8C H 0.351259 0.539462 0.806392 0.111 Uiso 1 1 calc R U . . .
C34 C 0.8495(2) 0.4171(2) 0.7402(2) 0.0724(11) Uani 1 1 d . . . . .
C127 C 0.4465(3) 0.0764(2) 0.5900(2) 0.0725(11) Uani 1 1 d . . . . .
H127 H 0.399006 0.041780 0.582085 0.087 Uiso 1 1 calc R U . . .
C101 C 0.1989(3) 0.3692(3) 0.4439(2) 0.0813(13) Uani 1 1 d . . . . .
H101 H 0.242523 0.401614 0.447773 0.098 Uiso 1 1 calc R U . . .
C20 C 0.4270(3) 0.5421(2) 0.5599(2) 0.0748(12) Uani 1 1 d . . . . .
H20 H 0.429096 0.496336 0.528624 0.090 Uiso 1 1 calc R U . . .
C1 C 0.4686(3) 0.5506(2) 0.62450(19) 0.0671(10) Uani 1 1 d . . . . .
C51 C 0.6292(3) 0.2343(2) 0.9089(2) 0.0753(12) Uani 1 1 d . . . . .
H51 H 0.638467 0.284180 0.938286 0.090 Uiso 1 1 calc R U . . .
C119 C 0.1878(3) -0.0480(2) 0.5110(2) 0.0735(11) Uani 1 1 d . . . . .
H119 H 0.147448 -0.075646 0.516998 0.088 Uiso 1 1 calc R U . . .
C111 C 0.5044(3) 0.1431(2) 0.4725(2) 0.0697(11) Uani 1 1 d . . . . .
C61 C 0.3604(2) 0.2499(2) 0.9078(2) 0.0718(11) Uani 1 1 d . . . . .
H61 H 0.378950 0.270476 0.954772 0.086 Uiso 1 1 calc R U . . .
C100 C 0.2058(3) 0.3063(2) 0.4456(2) 0.0742(12) Uani 1 1 d . . . . .
C50 C 0.5175(3) 0.1386(2) 0.8344(2) 0.0787(13) Uani 1 1 d . . . . .
H50 H 0.552027 0.113429 0.819328 0.094 Uiso 1 1 calc R U . . .
C17 C 0.6711(2) 0.5655(2) 0.7062(2) 0.0686(11) Uani 1 1 d . . . . .
H17 H 0.684240 0.545672 0.737560 0.082 Uiso 1 1 calc R U . . .
C95 C 0.1138(2) 0.1020(2) 0.4782(2) 0.0680(10) Uani 1 1 d . . . . .
C29 C 0.9100(3) 0.4139(3) 0.9313(2) 0.0765(12) Uani 1 1 d . . . . .
H29 H 0.956663 0.416709 0.957022 0.092 Uiso 1 1 calc R U . . .
C15 C 0.6536(3) 0.6964(2) 0.9157(2) 0.0700(11) Uani 1 1 d . . . . .
H15 H 0.659377 0.743422 0.943149 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7482(2) 0.2451(2) 0.7354(2) 0.0740(12) Uani 1 1 d . . . . .
H39 H 0.738662 0.269900 0.777041 0.089 Uiso 1 1 calc R U . . .
C7 C 0.4400(3) 0.5907(2) 0.7878(2) 0.0718(11) Uani 1 1 d . . . . .
H7 H 0.475440 0.592225 0.825612 0.086 Uiso 1 1 calc R U . . .
C97 C 0.0977(3) 0.0481(2) 0.4175(2) 0.0769(12) Uani 1 1 d . . . . .
H97 H 0.081077 0.001142 0.411192 0.092 Uiso 1 1 calc R U . . .
C35 C 0.8379(3) 0.4000(3) 0.6755(2) 0.0804(13) Uani 1 1 d . . . . .
H35 H 0.858905 0.433605 0.661973 0.097 Uiso 1 1 calc R U . . .
C105 C 0.0018(3) 0.2236(3) 0.4281(2) 0.0812(13) Uani 1 1 d . . . . .
H105 H 0.008562 0.175821 0.407416 0.097 Uiso 1 1 calc R U . . .
C85 C 0.1906(3) 0.4178(2) 0.6139(2) 0.0754(12) Uani 1 1 d . . . . .
H85A H 0.230831 0.400826 0.631177 0.113 Uiso 1 1 calc R U . . .
H85B H 0.207163 0.468331 0.629129 0.113 Uiso 1 1 calc R U . . .
H85C H 0.178039 0.396219 0.567814 0.113 Uiso 1 1 calc R U . . .
C106 C -0.0081(3) 0.2326(3) 0.4928(2) 0.0820(13) Uani 1 1 d . . . . .
H10A H -0.013744 0.279384 0.515062 0.123 Uiso 1 1 calc R U . . .
H10B H 0.035885 0.226182 0.517233 0.123 Uiso 1 1 calc R U . . .
H10C H -0.052907 0.198085 0.487618 0.123 Uiso 1 1 calc R U . . .
C74 C -0.0225(3) 0.1730(2) 0.6359(2) 0.0729(11) Uani 1 1 d . . . . .
H74 H -0.052855 0.126614 0.616705 0.087 Uiso 1 1 calc R U . . .
C86 C 0.2273(3) 0.5988(2) 0.8502(2) 0.0723(11) Uani 1 1 d . . . . .
H86 H 0.261281 0.614011 0.827409 0.087 Uiso 1 1 calc R U . . .
C123 C 0.4391(3) 0.1207(2) 0.4266(2) 0.0735(11) Uani 1 1 d . . . . .
H123 H 0.438654 0.129372 0.390180 0.088 Uiso 1 1 calc R U . . .
C30 C 0.8516(3) 0.4331(2) 0.9574(2) 0.0717(11) Uani 1 1 d . . . . .
H30 H 0.860108 0.451038 1.001835 0.086 Uiso 1 1 calc R U . . .
C77 C 0.0911(2) 0.1257(2) 0.6400(2) 0.0706(11) Uani 1 1 d . . . . .
H77A H 0.125240 0.136385 0.681373 0.085 Uiso 1 1 calc R U . . .
H77B H 0.051740 0.083014 0.628805 0.085 Uiso 1 1 calc R U . . .
C128 C 0.5118(3) 0.0444(2) 0.6011(2) 0.0744(12) Uani 1 1 d . . . . .
H12A H 0.511084 0.031650 0.636611 0.112 Uiso 1 1 calc R U . . .
H12B H 0.559156 0.078296 0.610783 0.112 Uiso 1 1 calc R U . . .
H12C H 0.506833 0.002895 0.563179 0.112 Uiso 1 1 calc R U . . .
C9 C 0.4202(3) 0.6612(2) 0.8066(3) 0.0909(16) Uani 1 1 d . . . . .
H9A H 0.384236 0.660690 0.770730 0.136 Uiso 1 1 calc R U . . .
H9B H 0.465683 0.698336 0.819057 0.136 Uiso 1 1 calc R U . . .
H9C H 0.397962 0.669323 0.842079 0.136 Uiso 1 1 calc R U . . .
C91 C 0.0724(3) 0.2746(3) 0.4331(2) 0.0776(12) Uani 1 1 d . . . . .
C130 C 0.5779(3) 0.1797(2) 0.4654(2) 0.0784(13) Uani 1 1 d . . . . .
H130 H 0.610336 0.211407 0.508668 0.094 Uiso 1 1 calc R U . . .
C90 C 0.0696(3) 0.3391(3) 0.4327(2) 0.0793(13) Uani 1 1 d . . . . .
H90 H 0.023049 0.350979 0.429418 0.095 Uiso 1 1 calc R U . . .
C80 C 0.1027(2) 0.3599(2) 0.8319(2) 0.0679(10) Uani 1 1 d . . . . .
H80 H 0.053450 0.327112 0.804094 0.081 Uiso 1 1 calc R U . . .
C120 C 0.2262(3) -0.0796(2) 0.4699(2) 0.0823(14) Uani 1 1 d . . . . .
H120 H 0.212461 -0.128615 0.446843 0.099 Uiso 1 1 calc R U . . .
C45 C 0.4414(3) 0.1068(2) 0.8086(2) 0.0846(14) Uani 1 1 d . . . . .
C129 C 0.4541(3) 0.1419(3) 0.6498(2) 0.0840(14) Uani 1 1 d . . . . .
H12D H 0.409243 0.159043 0.644422 0.126 Uiso 1 1 calc R U . . .
H12E H 0.498267 0.177996 0.656574 0.126 Uiso 1 1 calc R U . . .
H12F H 0.459433 0.130308 0.686269 0.126 Uiso 1 1 calc R U . . .
C19 C 0.7189(3) 0.6408(2) 0.7343(2) 0.0771(12) Uani 1 1 d . . . . .
H19A H 0.771976 0.641201 0.740171 0.116 Uiso 1 1 calc R U . . .
H19B H 0.710480 0.666785 0.775104 0.116 Uiso 1 1 calc R U . . .
H19C H 0.704846 0.662452 0.705632 0.116 Uiso 1 1 calc R U . . .
C104 C 0.3367(3) 0.3477(3) 0.5155(3) 0.0871(14) Uani 1 1 d . . . . .
H10D H 0.386454 0.338883 0.519516 0.131 Uiso 1 1 calc R U . . .
H10E H 0.318531 0.346138 0.551151 0.131 Uiso 1 1 calc R U . . .
H10F H 0.339854 0.393695 0.515403 0.131 Uiso 1 1 calc R U . . .
C98 C 0.1059(3) 0.0633(3) 0.3673(2) 0.0821(13) Uani 1 1 d . . . . .
H98 H 0.098898 0.026966 0.327112 0.099 Uiso 1 1 calc R U . . .
C121 C 0.2855(3) -0.0385(2) 0.4627(2) 0.0804(13) Uani 1 1 d . . . . .
H121 H 0.314070 -0.060192 0.435859 0.096 Uiso 1 1 calc R U . . .
C21 C 0.3437(3) 0.5415(3) 0.5530(2) 0.0884(14) Uani 1 1 d . . . . .
H21A H 0.339808 0.586448 0.582004 0.133 Uiso 1 1 calc R U . . .
H21B H 0.318948 0.504606 0.563089 0.133 Uiso 1 1 calc R U . . .
H21C H 0.319578 0.532944 0.509636 0.133 Uiso 1 1 calc R U . . .
C99 C 0.1242(3) 0.1308(2) 0.3759(2) 0.0772(12) Uani 1 1 d . . . . .
H99 H 0.125029 0.140826 0.340258 0.093 Uiso 1 1 calc R U . . .
C102 C 0.2835(3) 0.2932(3) 0.4549(2) 0.0771(12) Uani 1 1 d . . . . .
H102 H 0.278594 0.247303 0.457517 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4664(3) 0.5985(3) 0.5435(2) 0.0870(14) Uani 1 1 d . . . . .
H22A H 0.515646 0.592011 0.538979 0.131 Uiso 1 1 calc R U . . .
H22B H 0.472514 0.644279 0.577127 0.131 Uiso 1 1 calc R U . . .
H22C H 0.436195 0.595578 0.503739 0.131 Uiso 1 1 calc R U . . .
C81 C 0.1590(3) 0.3163(3) 0.8376(2) 0.0834(13) Uani 1 1 d . . . . .
H81A H 0.208971 0.347376 0.861213 0.125 Uiso 1 1 calc R U . . .
H81B H 0.160155 0.285732 0.795369 0.125 Uiso 1 1 calc R U . . .
H81C H 0.143505 0.288229 0.859711 0.125 Uiso 1 1 calc R U . . .
C89 C 0.1325(3) 0.3860(3) 0.4371(2) 0.0810(13) Uani 1 1 d . . . . .
C52 C 0.6712(3) 0.2327(3) 0.8583(3) 0.0879(14) Uani 1 1 d . . . . .
H52A H 0.647616 0.253726 0.832096 0.132 Uiso 1 1 calc R U . . .
H52B H 0.668874 0.184502 0.831815 0.132 Uiso 1 1 calc R U . . .
H52C H 0.723607 0.258938 0.879067 0.132 Uiso 1 1 calc R U . . .
C40 C 0.8063(3) 0.2062(3) 0.7466(2) 0.0835(13) Uani 1 1 d . . . . .
H40A H 0.817125 0.180791 0.706783 0.125 Uiso 1 1 calc R U . . .
H40B H 0.786739 0.173394 0.763173 0.125 Uiso 1 1 calc R U . . .
H40C H 0.852321 0.239477 0.777118 0.125 Uiso 1 1 calc R U . . .
C131 C 0.5667(3) 0.2232(3) 0.4293(3) 0.0952(16) Uani 1 1 d . . . . .
H13C H 0.530592 0.194671 0.388182 0.143 Uiso 1 1 calc R U . . .
H13D H 0.614594 0.241556 0.423222 0.143 Uiso 1 1 calc R U . . .
H13E H 0.547659 0.261865 0.452932 0.143 Uiso 1 1 calc R U . . .
C83 C 0.1207(2) 0.3987(2) 0.63555(19) 0.0671(10) Uani 1 1 d . . . . .
H83 H 0.103124 0.346839 0.617086 0.080 Uiso 1 1 calc R U . . .
C41 C 0.6752(3) 0.1939(2) 0.6924(2) 0.0895(15) Uani 1 1 d . . . . .
H41A H 0.657013 0.163871 0.712014 0.134 Uiso 1 1 calc R U . . .
H41B H 0.683116 0.165483 0.652093 0.134 Uiso 1 1 calc R U . . .
H41C H 0.638191 0.219186 0.685193 0.134 Uiso 1 1 calc R U . . .
C125 C 0.2895(3) 0.1065(3) 0.3468(2) 0.0846(14) Uani 1 1 d . . . . .
H12G H 0.328917 0.111255 0.325802 0.127 Uiso 1 1 calc R U . . .
H12H H 0.292286 0.151920 0.379421 0.127 Uiso 1 1 calc R U . . .
H12I H 0.240471 0.088618 0.315846 0.127 Uiso 1 1 calc R U . . .
C84 C 0.0578(3) 0.4253(3) 0.6113(2) 0.0793(12) Uani 1 1 d . . . . .
H84A H 0.072244 0.476198 0.630773 0.119 Uiso 1 1 calc R U . . .
H84B H 0.012725 0.408407 0.621992 0.119 Uiso 1 1 calc R U . . .
H84C H 0.047438 0.408586 0.565461 0.119 Uiso 1 1 calc R U . . .
C63 C 0.2814(3) 0.2019(3) 0.8896(2) 0.0835(13) Uani 1 1 d . . . . .
H63A H 0.285300 0.160415 0.896929 0.125 Uiso 1 1 calc R U . . .
H63B H 0.257153 0.188068 0.844997 0.125 Uiso 1 1 calc R U . . .
H63C H 0.251484 0.226642 0.915413 0.125 Uiso 1 1 calc R U . . .
C36 C 0.8946(3) 0.4895(3) 0.7863(2) 0.0779(12) Uani 1 1 d . . . . .
H36 H 0.899268 0.491719 0.829690 0.093 Uiso 1 1 calc R U . . .
C53 C 0.6597(3) 0.1971(3) 0.9482(3) 0.0896(14) Uani 1 1 d . . . . .
H53A H 0.648837 0.147359 0.921394 0.134 Uiso 1 1 calc R U . . .
H53B H 0.635744 0.203714 0.982557 0.134 Uiso 1 1 calc R U . . .
H53C H 0.713948 0.216365 0.965895 0.134 Uiso 1 1 calc R U . . .
C103 C 0.3150(3) 0.2888(3) 0.3983(3) 0.0914(15) Uani 1 1 d . . . . .
H10G H 0.363689 0.278115 0.404537 0.137 Uiso 1 1 calc R U . . .
H10H H 0.320982 0.333458 0.394946 0.137 Uiso 1 1 calc R U . . .
H10I H 0.280231 0.252214 0.359465 0.137 Uiso 1 1 calc R U . . .
C132 C 0.6191(3) 0.1261(3) 0.4357(3) 0.1039(19) Uani 1 1 d . . . . .
H13F H 0.664860 0.149204 0.429864 0.156 Uiso 1 1 calc R U . . .
H13G H 0.586740 0.091437 0.394765 0.156 Uiso 1 1 calc R U . . .
H13H H 0.632259 0.103088 0.463435 0.156 Uiso 1 1 calc R U . . .
C43 C 0.7389(3) 0.3613(3) 0.5397(2) 0.0831(13) Uani 1 1 d . . . . .
H43A H 0.767031 0.410166 0.562835 0.125 Uiso 1 1 calc R U . . .
H43B H 0.690070 0.355034 0.548543 0.125 Uiso 1 1 calc R U . . .
H43C H 0.731649 0.347794 0.494361 0.125 Uiso 1 1 calc R U . . .
C82 C 0.0923(3) 0.3984(3) 0.8977(2) 0.0763(12) Uani 1 1 d . . . . .
H82A H 0.141323 0.424784 0.927727 0.114 Uiso 1 1 calc R U . . .
H82B H 0.067827 0.364647 0.911255 0.114 Uiso 1 1 calc R U . . .
H82C H 0.061181 0.430333 0.895933 0.114 Uiso 1 1 calc R U . . .
C87 C 0.2744(3) 0.6171(3) 0.9153(2) 0.0841(13) Uani 1 1 d . . . . .
H87A H 0.241871 0.610389 0.941437 0.126 Uiso 1 1 calc R U . . .
H87B H 0.303346 0.665687 0.933838 0.126 Uiso 1 1 calc R U . . .
H87C H 0.308624 0.587008 0.913004 0.126 Uiso 1 1 calc R U . . .
C124 C 0.3003(3) 0.0565(3) 0.3769(2) 0.0840(13) Uani 1 1 d . . . . .
H124 H 0.256218 0.047075 0.393106 0.101 Uiso 1 1 calc R U . . .
C65 C 0.3413(4) 0.0202(3) 0.7104(3) 0.110(2) Uani 1 1 d . . . . .
H65A H 0.346694 0.053290 0.691098 0.165 Uiso 1 1 calc R U . . .
H65B H 0.301348 0.026027 0.731677 0.165 Uiso 1 1 calc R U . . .
H65C H 0.328502 -0.027235 0.677711 0.165 Uiso 1 1 calc R U . . .
C108 C 0.1278(3) 0.4566(3) 0.4365(3) 0.0898(15) Uani 1 1 d . . . . .
H108 H 0.177561 0.478670 0.433913 0.108 Uiso 1 1 calc R U . . .
C64 C 0.4127(3) 0.0333(3) 0.7570(3) 0.0973(17) Uani 1 1 d . . . . .
H64 H 0.450970 0.027365 0.732688 0.117 Uiso 1 1 calc R U . . .
C107 C -0.0698(3) 0.2259(4) 0.3881(3) 0.1073(18) Uani 1 1 d . . . . .
H10J H -0.077815 0.272421 0.406390 0.161 Uiso 1 1 calc R U . . .
H10K H -0.112085 0.191607 0.387004 0.161 Uiso 1 1 calc R U . . .
H10L H -0.065615 0.215304 0.345217 0.161 Uiso 1 1 calc R U . . .
C88 C 0.1672(3) 0.6393(3) 0.8523(3) 0.0991(17) Uani 1 1 d . . . . .
H88A H 0.190354 0.688644 0.879525 0.149 Uiso 1 1 calc R U . . .
H88B H 0.128828 0.621317 0.869094 0.149 Uiso 1 1 calc R U . . .
H88C H 0.144159 0.633942 0.809662 0.149 Uiso 1 1 calc R U . . .
C37 C 0.9738(3) 0.5056(3) 0.7793(3) 0.1038(18) Uani 1 1 d . . . . .
H37A H 0.971508 0.507925 0.738586 0.156 Uiso 1 1 calc R U . . .
H37B H 0.997532 0.468927 0.781421 0.156 Uiso 1 1 calc R U . . .
H37C H 1.003235 0.550303 0.813367 0.156 Uiso 1 1 calc R U . . .
C42 C 0.7824(4) 0.3162(4) 0.5602(2) 0.117(2) Uani 1 1 d . . . . .
H42 H 0.742731 0.271391 0.541809 0.140 Uiso 1 1 calc R U . . .
C126 C 0.3031(4) -0.0119(3) 0.3253(3) 0.121(2) Uani 1 1 d . . . . .
H12J H 0.309440 -0.045497 0.343486 0.181 Uiso 1 1 calc R U . . .
H12K H 0.345410 -0.003066 0.308277 0.181 Uiso 1 1 calc R U . . .
H12L H 0.256398 -0.030725 0.291462 0.181 Uiso 1 1 calc R U . . .
C109 C 0.1155(4) 0.5053(3) 0.4970(3) 0.116(2) Uani 1 1 d . . . . .
H10M H 0.155247 0.510889 0.532959 0.175 Uiso 1 1 calc R U . . .
H10N H 0.066814 0.485833 0.501087 0.175 Uiso 1 1 calc R U . . .
H10O H 0.116474 0.550615 0.495905 0.175 Uiso 1 1 calc R U . . .
C110 C 0.0707(4) 0.4486(4) 0.3793(3) 0.114(2) Uani 1 1 d . . . . .
H11C H 0.020845 0.427030 0.380002 0.170 Uiso 1 1 calc R U . . .
H11D H 0.082351 0.419068 0.341294 0.170 Uiso 1 1 calc R U . . .
H11E H 0.071507 0.494316 0.379326 0.170 Uiso 1 1 calc R U . . .
C38 C 0.8550(3) 0.5449(3) 0.7811(3) 0.110(2) Uani 1 1 d . . . . .
H38A H 0.805049 0.534549 0.787192 0.165 Uiso 1 1 calc R U . . .
H38B H 0.850514 0.544871 0.739340 0.165 Uiso 1 1 calc R U . . .
H38C H 0.884301 0.590689 0.813516 0.165 Uiso 1 1 calc R U . . .
C44 C 0.8356(6) 0.2951(6) 0.5332(3) 0.185(5) Uani 1 1 d . . . . .
H44A H 0.852725 0.261446 0.547530 0.278 Uiso 1 1 calc R U . . .
H44B H 0.877894 0.335183 0.545155 0.278 Uiso 1 1 calc R U . . .
H44C H 0.815194 0.273257 0.487328 0.278 Uiso 1 1 calc R U . . .
C137 C 0.5576(5) 0.7528(4) 0.7232(4) 0.140(3) Uani 1 1 d . . . . .
H13I H 0.571114 0.708373 0.711460 0.210 Uiso 1 1 calc R U . . .
H13J H 0.515589 0.750930 0.741998 0.210 Uiso 1 1 calc R U . . .
H13K H 0.543015 0.761505 0.685568 0.210 Uiso 1 1 calc R U . . .
C66 C 0.4118(7) -0.0183(4) 0.7833(5) 0.209(6) Uani 1 1 d . . . . .
H66A H 0.364019 -0.028002 0.793227 0.314 Uiso 1 1 calc R U . . .
H66B H 0.452968 -0.000373 0.821871 0.314 Uiso 1 1 calc R U . . .
H66C H 0.417832 -0.061200 0.752546 0.314 Uiso 1 1 calc R U . . .
C135 C 0.6061(9) 0.8787(5) 0.7895(6) 0.220(6) Uani 1 1 d . . . . .
H13L H 0.565820 0.879648 0.811045 0.265 Uiso 1 1 calc R U . . .
H13M H 0.589110 0.888561 0.752375 0.265 Uiso 1 1 calc R U . . .
C136 C 0.6209(7) 0.8079(4) 0.7682(5) 0.178(4) Uani 1 1 d . . . . .
H13N H 0.663431 0.808483 0.749148 0.214 Uiso 1 1 calc R U . . .
H13O H 0.636036 0.797919 0.805515 0.214 Uiso 1 1 calc R U . . .
C150 C 0.1199(8) 0.2686(8) 0.0550(6) 0.123(2) Uani 0.5 1 d . . P . .
H15A H 0.080404 0.259172 0.075221 0.147 Uiso 0.5 1 calc R U P . .
H15B H 0.164860 0.300602 0.089067 0.147 Uiso 0.5 1 calc R U P . .
C151 C 0.0945(8) 0.3045(8) 0.0166(7) 0.123(2) Uani 0.5 1 d . . P . .
H15C H 0.134475 0.314696 -0.002953 0.147 Uiso 0.5 1 calc R U P . .
H15D H 0.050245 0.272035 -0.018063 0.147 Uiso 0.5 1 calc R U P . .
C152 C 0.0751(8) 0.3672(8) 0.0471(6) 0.123(2) Uani 0.5 1 d . . P . .
H15E H 0.059147 0.386020 0.016483 0.184 Uiso 0.5 1 calc R U P . .
H15F H 0.034181 0.358125 0.065443 0.184 Uiso 0.5 1 calc R U P . .
H15G H 0.118754 0.400960 0.080615 0.184 Uiso 0.5 1 calc R U P . .
C134 C 0.6817(10) 0.9379(6) 0.8373(8) 0.276(8) Uani 1 1 d . . . . .
H13P H 0.702787 0.925050 0.871632 0.331 Uiso 1 1 calc R U . . .
H13Q H 0.719812 0.941953 0.814339 0.331 Uiso 1 1 calc R U . . .
C149 C 0.1384(8) 0.2028(8) 0.0225(7) 0.123(2) Uani 0.5 1 d . . P . .
H14A H 0.175988 0.212285 0.000669 0.147 Uiso 0.5 1 calc R U P . .
H14B H 0.092626 0.170659 -0.010484 0.147 Uiso 0.5 1 calc R U P . .
C143 C -0.0038(10) 0.1538(9) 0.8010(10) 0.159(3) Uani 0.5 1 d . . P . .
H14F H 0.014571 0.203207 0.811260 0.238 Uiso 0.5 1 calc R U P . .
H14G H -0.046564 0.132684 0.763348 0.238 Uiso 0.5 1 calc R U P . .
H14H H -0.019548 0.148556 0.836423 0.238 Uiso 0.5 1 calc R U P . .
C146 C 0.1241(10) 0.0273(9) 0.7597(10) 0.159(3) Uani 0.5 1 d . . P . .
H14I H 0.152233 0.055345 0.742118 0.190 Uiso 0.5 1 calc R U P . .
H14J H 0.157542 0.038016 0.801372 0.190 Uiso 0.5 1 calc R U P . .
C145 C 0.0659(10) 0.0608(9) 0.7747(10) 0.159(3) Uani 0.5 1 d . . P . .
H14K H 0.022696 0.030815 0.738006 0.190 Uiso 0.5 1 calc R U P . .
H14L H 0.055921 0.049068 0.809520 0.190 Uiso 0.5 1 calc R U P . .
C133 C 0.6623(14) 1.0035(7) 0.8633(11) 0.434(16) Uani 1 1 d . . . . .
H13R H 0.707239 1.039808 0.892308 0.651 Uiso 1 1 calc R U . . .
H13S H 0.641811 1.015883 0.829083 0.651 Uiso 1 1 calc R U . . .
H13T H 0.624845 0.999038 0.886180 0.651 Uiso 1 1 calc R U . . .
C147 C 0.1244(10) -0.0336(9) 0.7268(10) 0.159(3) Uani 0.5 1 d . . P . .
H14M H 0.176138 -0.036216 0.728103 0.238 Uiso 0.5 1 calc R U P . .
H14N H 0.101378 -0.064908 0.743423 0.238 Uiso 0.5 1 calc R U P . .
H14O H 0.095981 -0.047297 0.683203 0.238 Uiso 0.5 1 calc R U P . .
C144 C 0.0514(10) 0.1217(9) 0.7899(10) 0.159(3) Uani 0.5 1 d . . P . .
H14P H 0.065929 0.135157 0.757163 0.190 Uiso 0.5 1 calc R U P . .
H14Q H 0.092375 0.150694 0.828697 0.190 Uiso 0.5 1 calc R U P . .
C148 C 0.1677(8) 0.1647(8) 0.0600(6) 0.123(2) Uani 0.5 1 d . . P . .
H14C H 0.177236 0.122228 0.031685 0.184 Uiso 0.5 1 calc R U P . .
H14D H 0.214436 0.194566 0.091930 0.184 Uiso 0.5 1 calc R U P . .
H14E H 0.130600 0.152704 0.080714 0.184 Uiso 0.5 1 calc R U P . .
C141 C 0.9478(16) 0.7464(14) 0.7542(11) 0.202(5) Uani 0.5 1 d . . P . .
H14R H 0.939117 0.733383 0.708459 0.242 Uiso 0.5 1 calc R U P . .
H14S H 0.908002 0.713275 0.758482 0.242 Uiso 0.5 1 calc R U P . .
C139 C 0.8724(15) 0.8200(13) 0.7766(11) 0.202(5) Uani 0.5 1 d . . P . .
H13U H 0.847518 0.800879 0.802025 0.242 Uiso 0.5 1 calc R U P . .
H13V H 0.839076 0.798827 0.733114 0.242 Uiso 0.5 1 calc R U P . .
C142 C 1.0164(15) 0.7290(13) 0.7733(11) 0.202(5) Uani 0.5 1 d . . P . .
H14T H 1.011572 0.679841 0.747712 0.303 Uiso 0.5 1 calc R U P . .
H14U H 1.057849 0.757774 0.767192 0.303 Uiso 0.5 1 calc R U P . .
H14V H 1.026350 0.737418 0.817832 0.303 Uiso 0.5 1 calc R U P . .
C140 C 0.9329(15) 0.8028(14) 0.7754(11) 0.202(5) Uani 0.5 1 d . . P . .
H14W H 0.957868 0.829502 0.755224 0.242 Uiso 0.5 1 calc R U P . .
H14X H 0.962202 0.824473 0.820212 0.242 Uiso 0.5 1 calc R U P . .
C138 C 0.8821(14) 0.9025(12) 0.8050(10) 0.202(5) Uani 0.5 1 d . . P . .
H13W H 0.832835 0.912031 0.804452 0.303 Uiso 0.5 1 calc R U P . .
H13X H 0.913863 0.923972 0.848512 0.303 Uiso 0.5 1 calc R U P . .
H13Y H 0.905411 0.921917 0.779508 0.303 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0014 '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'
Cl Cl 0.1159 0.1373 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1599 0.2166 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -2.4370 0.6015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0061 0.0052 '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
Cl2 Mo1 Cl1 86.46(5) . . ?
O1 Mo1 Cl1 87.10(8) . . ?
O1 Mo1 Cl2 91.88(8) . . ?
O1 Mo1 N1 92.58(12) . . ?
O3 Mo1 Cl1 83.64(8) . . ?
O3 Mo1 Cl2 94.84(8) . . ?
O3 Mo1 O1 168.19(8) . . ?
O3 Mo1 N1 83.01(12) . . ?
O2 Mo1 Cl1 169.08(8) . . ?
O2 Mo1 Cl2 84.56(9) . . ?
O2 Mo1 O1 86.99(11) . . ?
O2 Mo1 O3 103.29(11) . . ?
O2 Mo1 N1 83.27(11) . . ?
N1 Mo1 Cl1 106.17(8) . . ?
N1 Mo1 Cl2 166.80(8) . . ?
Cl4 Mo2 Cl5 86.73(5) . . ?
O4 Mo2 Cl5 88.25(8) . . ?
O4 Mo2 Cl4 83.65(9) . . ?
O4 Mo2 O6 177.10(12) . . ?
O4 Mo2 N2 92.47(11) . . ?
O6 Mo2 Cl5 92.12(8) . . ?
O6 Mo2 Cl4 93.50(9) . . ?
O6 Mo2 N2 87.10(11) . . ?
O5 Mo2 Cl5 93.15(9) . . ?
O5 Mo2 Cl4 173.07(7) . . ?
O5 Mo2 O4 89.42(11) . . ?
O5 Mo2 O6 93.44(11) . . ?
O5 Mo2 N2 88.04(13) . . ?
N2 Mo2 Cl5 178.62(10) . . ?
N2 Mo2 Cl4 92.18(11) . . ?
Cl3 K1 C26 142.85(8) . . ?
Cl3 K1 C25 118.00(9) . . ?
Cl3 K1 C23 97.45(10) . . ?
Cl3 K1 C24 98.61(10) . . ?
Cl3 K1 C34 141.29(9) . . ?
Cl3 K1 C35 116.44(10) . . ?
Cl2 K1 Cl3 71.45(5) . . ?
Cl2 K1 C26 106.90(10) . . ?
Cl2 K1 C25 93.37(9) . . ?
Cl2 K1 C23 125.55(12) . . ?
Cl2 K1 C24 102.86(11) . . ?
Cl2 K1 C34 132.28(10) . . ?
Cl2 K1 C35 144.41(10) . . ?
O1 K1 Cl3 103.35(7) . . ?
O1 K1 Cl2 69.05(7) . . ?
O1 K1 C26 110.62(10) . . ?
O1 K1 C25 127.11(10) . . ?
O1 K1 C23 158.00(13) . . ?
O1 K1 C24 152.25(11) . . ?
O1 K1 C34 113.51(11) . . ?
O1 K1 C35 133.66(12) . . ?
O2 K1 Cl3 135.11(7) . . ?
O2 K1 Cl2 63.67(7) . . ?
O2 K1 O1 61.98(8) . . ?
O2 K1 C26 56.83(9) . . ?
O2 K1 C25 65.50(9) . . ?
O2 K1 C23 107.25(11) . . ?
O2 K1 C24 90.45(10) . . ?
O2 K1 C34 75.86(11) . . ?
O2 K1 C35 100.09(11) . . ?
C26 K1 C25 25.92(11) . . ?
C26 K1 C23 52.07(12) . . ?
C26 K1 C24 44.61(11) . . ?
C26 K1 C34 25.50(12) . . ?
C26 K1 C35 44.54(12) . . ?
C25 K1 C23 44.05(12) . . ?
C25 K1 C24 25.14(11) . . ?
C25 K1 C35 51.52(13) . . ?
C24 K1 C23 24.10(13) . . ?
C34 K1 C25 45.02(12) . . ?
C34 K1 C23 44.72(13) . . ?
C34 K1 C24 51.43(13) . . ?
C34 K1 C35 25.35(12) . . ?
C35 K1 C23 25.06(14) . . ?
C35 K1 C24 43.16(14) . . ?
Cl1 K4 Cl4 92.06(5) . . ?
Cl5 K4 Cl1 77.65(5) . . ?
Cl5 K4 Cl4 61.85(4) . . ?
Cl5 K4 C70 112.71(8) . . ?
Cl5 K4 C69 100.32(8) . . ?
Cl5 K4 C78 137.78(9) . . ?
O4 K4 Cl1 142.43(6) . . ?
O4 K4 Cl5 69.99(6) . . ?
O4 K4 Cl4 56.14(7) . . ?
O4 K4 C70 57.63(9) . . ?
O4 K4 C69 67.54(9) . . ?
O4 K4 C78 75.38(10) . . ?
C70 K4 Cl1 158.12(8) . . ?
C70 K4 Cl4 109.81(9) . . ?
C70 K4 C69 24.16(10) . . ?
C70 K4 C78 25.17(10) . . ?
C69 K4 Cl1 138.85(8) . . ?
C69 K4 Cl4 123.68(8) . . ?
C78 K4 Cl1 141.71(8) . . ?
C78 K4 Cl4 115.74(9) . . ?
C78 K4 C69 42.78(10) . . ?
Cl1 K2 C6 109.25(7) . . ?
Cl1 K2 C3 114.41(9) . . ?
Cl5 K2 Cl1 79.32(5) . . ?
Cl5 K2 C5 119.91(9) . . ?
Cl5 K2 C6 108.68(8) . . ?
Cl5 K2 C3 155.22(9) . . ?
Cl3 K2 Cl1 139.27(5) . . ?
Cl3 K2 Cl5 96.41(5) . . ?
Cl3 K2 C4 111.12(8) . . ?
Cl3 K2 C5 125.15(9) . . ?
Cl3 K2 C6 110.42(8) . . ?
Cl3 K2 C3 86.07(8) . . ?
Cl2 K2 Cl1 67.03(4) . . ?
Cl2 K2 Cl5 82.28(5) . . ?
Cl2 K2 Cl3 72.25(4) . . ?
Cl2 K2 O1 67.31(7) . . ?
Cl2 K2 C4 125.15(9) . . ?
Cl2 K2 C5 145.49(10) . . ?
Cl2 K2 C6 167.94(9) . . ?
Cl2 K2 C3 121.62(9) . . ?
O1 K2 Cl1 62.84(6) . . ?
O1 K2 Cl5 138.07(7) . . ?
O1 K2 Cl3 100.70(6) . . ?
O1 K2 C4 58.16(10) . . ?
O1 K2 C5 79.49(10) . . ?
O1 K2 C6 100.69(10) . . ?
O1 K2 C3 64.60(10) . . ?
C4 K2 Cl1 91.96(9) . . ?
C4 K2 Cl5 145.39(8) . . ?
C4 K2 C5 25.84(10) . . ?
C4 K2 C6 42.80(11) . . ?
C4 K2 C3 25.27(9) . . ?
C5 K2 Cl1 90.07(8) . . ?
C5 K2 C6 23.73(10) . . ?
C5 K2 C3 43.94(10) . . ?
C3 K2 C6 48.32(10) . . ?
Mo1 Cl1 K4 151.73(4) . . ?
Mo1 Cl1 K2 80.96(4) . . ?
Mo1 Cl1 K3 74.28(4) . . ?
K2 Cl1 K4 88.41(5) . . ?
K2 Cl1 K3 91.55(5) . . ?
K3 Cl1 K4 79.95(5) . . ?
Cl1 K3 C46 133.93(8) . . ?
Cl1 K3 C49 116.12(9) . . ?
Cl4 K3 Cl1 106.92(5) . . ?
Cl4 K3 C47 82.67(10) . . ?
Cl4 K3 C48 108.71(10) . . ?
Cl4 K3 C46 70.04(10) . . ?
Cl4 K3 C49 119.15(9) . . ?
Cl2 K3 Cl1 66.41(5) . . ?
Cl2 K3 Cl4 124.83(6) . . ?
Cl2 K3 C47 152.45(10) . . ?
Cl2 K3 C48 126.41(10) . . ?
Cl2 K3 C46 154.10(9) . . ?
Cl2 K3 C49 111.19(9) . . ?
O3 K3 Cl1 60.57(7) . . ?
O3 K3 Cl4 153.63(6) . . ?
O3 K3 Cl2 73.84(7) . . ?
O3 K3 C47 80.98(11) . . ?
O3 K3 C48 57.13(11) . . ?
O3 K3 C46 101.10(11) . . ?
O3 K3 C49 58.43(10) . . ?
C47 K3 Cl1 110.40(8) . . ?
C47 K3 C46 24.97(11) . . ?
C47 K3 C49 43.71(11) . . ?
C48 K3 Cl1 102.31(9) . . ?
C48 K3 C47 26.05(11) . . ?
C48 K3 C46 44.10(13) . . ?
C48 K3 C49 24.54(9) . . ?
C46 K3 C49 49.19(12) . . ?
Cl5 K5 Cl3 97.55(5) . . ?
Cl5 K5 C113 126.38(9) . . ?
Cl5 K5 C114 127.88(9) . . ?
Cl5 K5 C112 141.03(10) . . ?
Cl5 K5 C122 144.76(10) . . ?
Cl5 K5 C111 164.29(10) . . ?
Cl5 K5 C123 169.45(10) . . ?
Cl3 K5 C112 83.44(9) . . ?
Cl3 K5 C122 117.66(10) . . ?
Cl3 K5 C111 76.86(9) . . ?
Cl3 K5 C123 92.63(10) . . ?
O6 K5 Cl5 70.00(6) . . ?
O6 K5 Cl3 161.60(8) . . ?
O6 K5 C113 71.55(10) . . ?
O6 K5 C114 59.04(9) . . ?
O6 K5 C112 97.71(10) . . ?
O6 K5 C122 76.08(11) . . ?
O6 K5 C111 111.40(10) . . ?
O6 K5 C123 100.73(11) . . ?
C113 K5 Cl3 108.25(9) . . ?
C113 K5 C112 26.15(11) . . ?
C113 K5 C122 46.03(12) . . ?
C113 K5 C111 45.02(12) . . ?
C113 K5 C123 51.76(12) . . ?
C114 K5 Cl3 128.34(9) . . ?
C114 K5 C113 27.21(12) . . ?
C114 K5 C112 46.43(11) . . ?
C114 K5 C122 25.80(12) . . ?
C114 K5 C111 52.62(11) . . ?
C114 K5 C123 44.64(12) . . ?
C112 K5 C122 52.25(12) . . ?
C112 K5 C111 24.84(12) . . ?
C112 K5 C123 42.95(12) . . ?
C122 K5 C111 43.83(12) . . ?
C122 K5 C123 25.05(12) . . ?
C111 K5 C123 23.60(11) . . ?
Mo2 Cl5 K4 87.19(5) . . ?
Mo2 Cl5 K2 171.31(4) . . ?
Mo2 Cl5 K5 90.71(5) . . ?
K4 Cl5 K2 98.36(5) . . ?
K4 Cl5 K5 169.31(6) . . ?
K5 Cl5 K2 82.61(5) . . ?
Mo2 Cl4 K4 74.14(5) . . ?
Mo2 Cl4 K3 118.77(6) . . ?
K3 Cl4 K4 80.97(5) . . ?
K1 Cl3 K5 128.06(6) . . ?
K2 Cl3 K1 75.67(4) . . ?
K2 Cl3 K5 83.35(5) . . ?
Mo1 Cl2 K1 81.59(6) . . ?
Mo1 Cl2 K2 87.81(5) . . ?
Mo1 Cl2 K3 85.83(5) . . ?
K2 Cl2 K1 77.58(5) . . ?
K3 Cl2 K1 166.07(7) . . ?
K3 Cl2 K2 108.02(5) . . ?
Mo1 O1 K1 90.37(8) . . ?
Mo1 O1 K2 92.91(10) . . ?
K1 O1 K2 79.32(7) . . ?
C11 O1 Mo1 120.4(2) . . ?
C11 O1 K1 142.5(2) . . ?
C11 O1 K2 116.5(2) . . ?
Mo1 O3 K3 95.54(11) . . ?
C55 O3 Mo1 126.4(2) . . ?
C55 O3 K3 115.5(2) . . ?
Mo2 O4 K4 106.41(10) . . ?
C72 O4 Mo2 123.7(2) . . ?
C72 O4 K4 129.9(2) . . ?
Mo1 O2 K1 93.51(10) . . ?
C32 O2 Mo1 133.9(2) . . ?
C32 O2 K1 127.7(2) . . ?
Mo2 O6 K5 104.24(10) . . ?
C116 O6 Mo2 130.2(2) . . ?
C116 O6 K5 125.5(2) . . ?
C94 O5 Mo2 122.0(3) . . ?
C13 N1 Mo1 109.5(2) . . ?
C13 N1 C57 110.9(3) . . ?
C13 N1 C33 109.6(3) . . ?
C57 N1 Mo1 106.2(2) . . ?
C57 N1 C33 108.7(3) . . ?
C33 N1 Mo1 111.8(2) . . ?
C96 N2 Mo2 114.0(3) . . ?
C96 N2 C77 109.5(3) . . ?
C118 N2 Mo2 109.0(3) . . ?
C118 N2 C96 109.8(3) . . ?
C118 N2 C77 105.9(3) . . ?
C77 N2 Mo2 108.3(2) . . ?
C5 C4 K2 79.9(2) . . ?
C5 C4 C10 120.0(3) . . ?
C5 C4 C3 119.0(4) . . ?
C10 C4 K2 108.2(3) . . ?
C3 C4 K2 86.8(2) . . ?
C3 C4 C10 120.7(4) . . ?
C114 C113 K5 76.0(2) . . ?
C114 C113 C127 121.2(4) . . ?
C112 C113 K5 80.8(2) . . ?
C112 C113 C114 118.7(4) . . ?
C112 C113 C127 120.1(4) . . ?
C127 C113 K5 113.1(2) . . ?
O3 C55 C54 118.5(3) . . ?
O3 C55 C56 122.8(4) . . ?
C54 C55 C56 118.7(3) . . ?
C113 C114 K5 76.8(2) . . ?
C113 C114 C115 118.5(4) . . ?
C115 C114 K5 112.7(2) . . ?
C122 C114 K5 84.8(2) . . ?
C122 C114 C113 119.8(4) . . ?
C122 C114 C115 121.5(4) . . ?
C69 C70 K4 85.3(2) . . ?
C69 C70 C71 122.0(4) . . ?
C69 C70 C78 120.3(4) . . ?
C71 C70 K4 106.3(2) . . ?
C78 C70 K4 80.3(2) . . ?
C78 C70 C71 117.7(4) . . ?
K5 C112 H112 113.8 . . ?
C113 C112 K5 73.0(2) . . ?
C113 C112 H112 119.2 . . ?
C111 C112 K5 84.2(2) . . ?
C111 C112 C113 121.6(4) . . ?
C111 C112 H112 119.2 . . ?
O1 C11 C10 121.4(4) . . ?
O1 C11 C12 119.7(4) . . ?
C10 C11 C12 118.9(3) . . ?
C55 C54 C48 119.6(3) . . ?
C60 C54 C55 120.4(4) . . ?
C60 C54 C48 120.0(4) . . ?
C4 C5 K2 74.3(2) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C7 121.7(4) . . ?
C6 C5 K2 90.9(2) . . ?
C6 C5 C7 118.3(4) . . ?
C7 C5 K2 103.5(3) . . ?
N1 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C12 C13 N1 116.4(3) . . ?
C12 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
O4 C72 C71 120.2(4) . . ?
O4 C72 C73 122.2(3) . . ?
C73 C72 C71 117.5(4) . . ?
C11 C10 C4 124.4(3) . . ?
C11 C10 C16 118.9(4) . . ?
C16 C10 C4 116.7(4) . . ?
C67 C79 H79 119.2 . . ?
C67 C79 C78 121.5(4) . . ?
C78 C79 H79 119.2 . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C67 C68 C69 121.9(4) . . ?
C11 C12 C13 121.9(3) . . ?
C14 C12 C11 119.0(4) . . ?
C14 C12 C13 118.8(4) . . ?
C27 C26 K1 110.9(2) . . ?
C25 C26 K1 79.3(2) . . ?
C25 C26 C27 119.5(4) . . ?
C34 C26 K1 78.9(3) . . ?
C34 C26 C27 120.3(4) . . ?
C34 C26 C25 120.2(4) . . ?
C48 C47 K3 76.4(3) . . ?
C48 C47 C46 119.3(4) . . ?
C48 C47 C61 121.2(4) . . ?
C46 C47 K3 86.6(3) . . ?
C46 C47 C61 119.5(4) . . ?
C61 C47 K3 105.7(3) . . ?
C70 C69 K4 70.6(2) . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 C83 120.4(4) . . ?
C68 C69 K4 91.1(3) . . ?
C68 C69 C83 119.7(4) . . ?
C83 C69 K4 112.7(2) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.3(3) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C29 C28 C27 122.5(4) . . ?
C55 C56 C57 124.9(3) . . ?
C58 C56 C55 119.2(4) . . ?
C58 C56 C57 115.9(3) . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 C32 119.7(4) . . ?
C32 C27 C26 119.7(4) . . ?
K2 C6 H6 117.1 . . ?
C5 C6 K2 65.3(2) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 K2 88.8(2) . . ?
C1 C6 C5 122.5(4) . . ?
C1 C6 H6 118.7 . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C71 121.2(4) . . ?
C4 C3 K2 68.0(2) . . ?
C4 C3 C17 120.1(4) . . ?
C2 C3 K2 89.3(3) . . ?
C2 C3 C4 118.5(4) . . ?
C2 C3 C17 121.3(3) . . ?
C17 C3 K2 114.2(3) . . ?
C54 C48 K3 101.8(3) . . ?
C47 C48 K3 77.5(3) . . ?
C47 C48 C54 120.0(3) . . ?
C47 C48 C49 120.3(4) . . ?
C49 C48 K3 89.8(3) . . ?
C49 C48 C54 119.7(4) . . ?
C72 C71 C70 120.3(3) . . ?
C76 C71 C70 119.4(3) . . ?
C76 C71 C72 120.3(4) . . ?
C79 C67 C86 121.9(4) . . ?
C68 C67 C79 118.2(4) . . ?
C68 C67 C86 119.8(4) . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
C94 C93 C92 122.5(4) . . ?
C94 C93 C99 117.7(4) . . ?
C99 C93 C92 118.6(4) . . ?
O2 C32 C27 118.9(3) . . ?
O2 C32 C31 123.6(3) . . ?
C31 C32 C27 117.4(4) . . ?
C54 C60 C59 120.3(4) . . ?
C54 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
N1 C57 C56 113.6(3) . . ?
N1 C57 H57A 108.8 . . ?
N1 C57 H57B 108.8 . . ?
C56 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C116 C117 C118 121.9(4) . . ?
C119 C117 C116 121.1(4) . . ?
C119 C117 C118 116.8(4) . . ?
C70 C78 K4 74.5(2) . . ?
C70 C78 C80 121.4(4) . . ?
C79 C78 K4 89.4(2) . . ?
C79 C78 C70 118.4(4) . . ?
C79 C78 C80 120.3(4) . . ?
C80 C78 K4 105.4(2) . . ?
O6 C116 C117 123.1(3) . . ?
O6 C116 C115 119.5(4) . . ?
C117 C116 C115 117.4(4) . . ?
C26 C25 K1 74.8(2) . . ?
C26 C25 C39 120.5(4) . . ?
C24 C25 K1 79.9(2) . . ?
C24 C25 C26 118.5(5) . . ?
C24 C25 C39 120.9(4) . . ?
C39 C25 K1 116.2(2) . . ?
C12 C14 H14 119.1 . . ?
C15 C14 C12 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C76 C75 H75 120.5 . . ?
C76 C75 C74 118.9(4) . . ?
C74 C75 H75 120.5 . . ?
C59 C58 C56 122.0(4) . . ?
C59 C58 H58 119.0 . . ?
C56 C58 H58 119.0 . . ?
C10 C16 H16 118.9 . . ?
C15 C16 C10 122.3(4) . . ?
C15 C16 H16 118.9 . . ?
C100 C92 C93 124.4(4) . . ?
C100 C92 C91 118.9(5) . . ?
C91 C92 C93 116.6(4) . . ?
C3 C2 H2 118.4 . . ?
C3 C2 C1 123.2(3) . . ?
C1 C2 H2 118.4 . . ?
N2 C96 H96A 107.6 . . ?
N2 C96 H96B 107.6 . . ?
H96A C96 H96B 107.0 . . ?
C95 C96 N2 118.9(4) . . ?
C95 C96 H96A 107.6 . . ?
C95 C96 H96B 107.6 . . ?
C24 C23 K1 76.8(2) . . ?
C24 C23 C35 118.6(5) . . ?
C24 C23 C42 121.5(6) . . ?
C35 C23 K1 76.3(2) . . ?
C35 C23 C42 119.9(6) . . ?
C42 C23 K1 118.5(3) . . ?
C116 C115 C114 122.6(4) . . ?
C121 C115 C114 117.6(3) . . ?
C121 C115 C116 119.5(4) . . ?
O5 C94 C93 121.0(4) . . ?
O5 C94 C95 119.3(4) . . ?
C95 C94 C93 119.5(4) . . ?
K1 C24 H24 117.8 . . ?
C25 C24 K1 75.0(2) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 K1 79.1(2) . . ?
C23 C24 C25 122.6(5) . . ?
C23 C24 H24 118.7 . . ?
K3 C46 H46 114.6 . . ?
C47 C46 K3 68.5(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 K3 87.3(3) . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N2 C118 C117 115.2(4) . . ?
N2 C118 H11A 108.5 . . ?
N2 C118 H11B 108.5 . . ?
C117 C118 H11A 108.5 . . ?
C117 C118 H11B 108.5 . . ?
H11A C118 H11B 107.5 . . ?
C114 C122 K5 69.4(2) . . ?
C114 C122 C123 118.2(4) . . ?
C114 C122 C124 121.2(4) . . ?
C123 C122 K5 81.8(2) . . ?
C123 C122 C124 120.5(5) . . ?
C124 C122 K5 121.2(3) . . ?
N1 C33 H33A 108.3 . . ?
N1 C33 H33B 108.3 . . ?
N1 C33 C31 115.7(3) . . ?
H33A C33 H33B 107.4 . . ?
C31 C33 H33A 108.3 . . ?
C31 C33 H33B 108.3 . . ?
C32 C31 C33 120.5(4) . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 C33 119.0(3) . . ?
C48 C49 K3 65.7(2) . . ?
C48 C49 C51 122.5(4) . . ?
C51 C49 K3 120.6(3) . . ?
C50 C49 K3 86.9(3) . . ?
C50 C49 C48 118.8(4) . . ?
C50 C49 C51 118.7(4) . . ?
C72 C73 C77 119.0(4) . . ?
C74 C73 C72 119.8(4) . . ?
C74 C73 C77 120.5(4) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C26 C34 K1 75.6(3) . . ?
C26 C34 C35 119.4(5) . . ?
C26 C34 C36 122.4(4) . . ?
C35 C34 K1 80.3(3) . . ?
C35 C34 C36 118.2(5) . . ?
C36 C34 K1 114.6(2) . . ?
C113 C127 H127 108.1 . . ?
C113 C127 C128 111.9(3) . . ?
C113 C127 C129 110.9(4) . . ?
C128 C127 H127 108.1 . . ?
C128 C127 C129 109.7(4) . . ?
C129 C127 H127 108.1 . . ?
C100 C101 H101 118.6 . . ?
C89 C101 H101 118.6 . . ?
C89 C101 C100 122.7(5) . . ?
C1 C20 H20 107.5 . . ?
C1 C20 C21 113.7(4) . . ?
C1 C20 C22 110.2(4) . . ?
C21 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C22 C20 C21 110.2(4) . . ?
C6 C1 C2 116.7(4) . . ?
C6 C1 C20 123.7(4) . . ?
C2 C1 C20 119.4(4) . . ?
C49 C51 H51 107.1 . . ?
C49 C51 C52 112.8(4) . . ?
C49 C51 C53 110.4(4) . . ?
C52 C51 H51 107.1 . . ?
C53 C51 H51 107.1 . . ?
C53 C51 C52 111.9(4) . . ?
C117 C119 H119 119.3 . . ?
C120 C119 C117 121.4(4) . . ?
C120 C119 H119 119.3 . . ?
C112 C111 K5 70.9(2) . . ?
C112 C111 C130 119.2(4) . . ?
C123 C111 K5 79.4(2) . . ?
C123 C111 C112 119.4(4) . . ?
C123 C111 C130 121.4(4) . . ?
C130 C111 K5 123.0(2) . . ?
C47 C61 H61 107.0 . . ?
C47 C61 C63 113.3(4) . . ?
C62 C61 C47 112.6(3) . . ?
C62 C61 H61 107.0 . . ?
C62 C61 C63 109.6(4) . . ?
C63 C61 H61 107.0 . . ?
C92 C100 C101 119.5(4) . . ?
C92 C100 C102 122.0(4) . . ?
C101 C100 C102 118.4(4) . . ?
C49 C50 H50 118.7 . . ?
C49 C50 C45 122.7(4) . . ?
C45 C50 H50 118.7 . . ?
C3 C17 C18 113.4(4) . . ?
C3 C17 H17 107.8 . . ?
C3 C17 C19 110.7(3) . . ?
C18 C17 H17 107.8 . . ?
C19 C17 C18 109.1(4) . . ?
C19 C17 H17 107.8 . . ?
C94 C95 C96 118.9(4) . . ?
C94 C95 C97 119.2(4) . . ?
C97 C95 C96 120.3(4) . . ?
C28 C29 H29 121.4 . . ?
C28 C29 C30 117.2(4) . . ?
C30 C29 H29 121.4 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C25 C39 H39 106.7 . . ?
C25 C39 C40 111.0(4) . . ?
C40 C39 H39 106.7 . . ?
C41 C39 C25 115.3(4) . . ?
C41 C39 H39 106.7 . . ?
C41 C39 C40 109.8(4) . . ?
C5 C7 H7 107.7 . . ?
C5 C7 C9 111.0(4) . . ?
C8 C7 C5 112.3(4) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 110.3(4) . . ?
C9 C7 H7 107.7 . . ?
C95 C97 H97 119.9 . . ?
C98 C97 C95 120.3(4) . . ?
C98 C97 H97 119.9 . . ?
K1 C35 H35 118.1 . . ?
C23 C35 K1 78.6(3) . . ?
C23 C35 H35 119.7 . . ?
C34 C35 K1 74.4(2) . . ?
C34 C35 C23 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C106 C105 H105 106.9 . . ?
C106 C105 C91 111.9(4) . . ?
C91 C105 H105 106.9 . . ?
C107 C105 H105 106.9 . . ?
C107 C105 C106 109.1(4) . . ?
C107 C105 C91 114.6(5) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C75 C74 H74 119.3 . . ?
C73 C74 C75 121.5(4) . . ?
C73 C74 H74 119.3 . . ?
C67 C86 H86 106.9 . . ?
C67 C86 C88 109.2(4) . . ?
C87 C86 C67 115.3(4) . . ?
C87 C86 H86 106.9 . . ?
C87 C86 C88 111.1(4) . . ?
C88 C86 H86 106.9 . . ?
K5 C123 H123 122.2 . . ?
C122 C123 K5 73.1(2) . . ?
C122 C123 H123 118.9 . . ?
C111 C123 K5 77.0(2) . . ?
C111 C123 C122 122.2(5) . . ?
C111 C123 H123 118.9 . . ?
C31 C30 C29 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
N2 C77 C73 115.4(4) . . ?
N2 C77 H77A 108.4 . . ?
N2 C77 H77B 108.4 . . ?
C73 C77 H77A 108.4 . . ?
C73 C77 H77B 108.4 . . ?
H77A C77 H77B 107.5 . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C92 C91 C105 120.5(4) . . ?
C90 C91 C92 118.6(5) . . ?
C90 C91 C105 120.8(4) . . ?
C111 C130 H130 107.4 . . ?
C131 C130 C111 113.5(4) . . ?
C131 C130 H130 107.4 . . ?
C131 C130 C132 111.2(4) . . ?
C132 C130 C111 109.6(4) . . ?
C132 C130 H130 107.4 . . ?
C91 C90 H90 119.0 . . ?
C89 C90 C91 121.9(4) . . ?
C89 C90 H90 119.0 . . ?
C78 C80 H80 107.8 . . ?
C78 C80 C81 110.5(3) . . ?
C78 C80 C82 114.4(4) . . ?
C81 C80 H80 107.8 . . ?
C82 C80 H80 107.8 . . ?
C82 C80 C81 108.3(4) . . ?
C119 C120 H120 120.8 . . ?
C119 C120 C121 118.4(4) . . ?
C121 C120 H120 120.8 . . ?
C46 C45 C64 120.1(5) . . ?
C50 C45 C46 118.3(4) . . ?
C50 C45 C64 121.5(4) . . ?
C127 C129 H12D 109.5 . . ?
C127 C129 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
H12D C129 H12E 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 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 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
C97 C98 H98 120.3 . . ?
C99 C98 C97 119.3(4) . . ?
C99 C98 H98 120.3 . . ?
C115 C121 H121 119.0 . . ?
C120 C121 C115 122.1(4) . . ?
C120 C121 H121 119.0 . . ?
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 . . ?
C93 C99 H99 118.8 . . ?
C98 C99 C93 122.3(5) . . ?
C98 C99 H99 118.8 . . ?
C100 C102 H102 107.8 . . ?
C100 C102 C103 111.2(4) . . ?
C104 C102 C100 111.3(4) . . ?
C104 C102 H102 107.8 . . ?
C104 C102 C103 110.7(4) . . ?
C103 C102 H102 107.8 . . ?
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 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C101 C89 C90 118.3(5) . . ?
C101 C89 C108 120.9(5) . . ?
C90 C89 C108 120.8(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C69 C83 C85 112.0(4) . . ?
C69 C83 H83 107.7 . . ?
C85 C83 H83 107.7 . . ?
C84 C83 C69 110.4(3) . . ?
C84 C83 C85 111.3(4) . . ?
C84 C83 H83 107.7 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C34 C36 H36 107.3 . . ?
C34 C36 C37 111.9(4) . . ?
C34 C36 C38 111.9(4) . . ?
C37 C36 H36 107.3 . . ?
C37 C36 C38 110.7(5) . . ?
C38 C36 H36 107.3 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C130 C132 H13F 109.5 . . ?
C130 C132 H13G 109.5 . . ?
C130 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C122 C124 H124 108.8 . . ?
C122 C124 C126 109.8(4) . . ?
C125 C124 C122 112.8(4) . . ?
C125 C124 H124 108.8 . . ?
C125 C124 C126 107.8(5) . . ?
C126 C124 H124 108.8 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
C89 C108 H108 106.8 . . ?
C109 C108 C89 112.1(4) . . ?
C109 C108 H108 106.8 . . ?
C110 C108 C89 111.9(5) . . ?
C110 C108 H108 106.8 . . ?
C110 C108 C109 112.0(5) . . ?
C45 C64 H64 105.6 . . ?
C65 C64 C45 114.9(5) . . ?
C65 C64 H64 105.6 . . ?
C66 C64 C45 111.3(6) . . ?
C66 C64 C65 112.9(7) . . ?
C66 C64 H64 105.6 . . ?
C105 C107 H10J 109.5 . . ?
C105 C107 H10K 109.5 . . ?
C105 C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C42 H42 100.3 . . ?
C43 C42 C23 112.7(4) . . ?
C43 C42 H42 100.3 . . ?
C44 C42 C23 117.7(6) . . ?
C44 C42 C43 120.3(6) . . ?
C44 C42 H42 100.3 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C108 C109 H10M 109.5 . . ?
C108 C109 H10N 109.5 . . ?
C108 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C108 C110 H11C 109.5 . . ?
C108 C110 H11D 109.5 . . ?
C108 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H13I C137 H13J 109.5 . . ?
H13I C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C136 C137 H13I 109.5 . . ?
C136 C137 H13J 109.5 . . ?
C136 C137 H13K 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H13L C135 H13M 108.1 . . ?
C136 C135 H13L 109.6 . . ?
C136 C135 H13M 109.6 . . ?
C136 C135 C134 110.3(12) . . ?
C134 C135 H13L 109.6 . . ?
C134 C135 H13M 109.6 . . ?
C137 C136 C135 113.8(11) . . ?
C137 C136 H13N 108.8 . . ?
C137 C136 H13O 108.8 . . ?
C135 C136 H13N 108.8 . . ?
C135 C136 H13O 108.8 . . ?
H13N C136 H13O 107.7 . . ?
H15A C150 H15B 107.3 . . ?
C151 C150 H15A 108.1 . . ?
C151 C150 H15B 108.1 . . ?
C151 C150 C149 117.0(12) . . ?
C149 C150 H15A 108.1 . . ?
C149 C150 H15B 108.1 . . ?
C150 C151 H15C 107.9 . . ?
C150 C151 H15D 107.9 . . ?
H15C C151 H15D 107.2 . . ?
C152 C151 C150 117.5(12) . . ?
C152 C151 H15C 107.9 . . ?
C152 C151 H15D 107.9 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15F 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
C135 C134 H13P 110.0 . . ?
C135 C134 H13Q 110.0 . . ?
H13P C134 H13Q 108.4 . . ?
C133 C134 C135 108.3(15) . . ?
C133 C134 H13P 110.0 . . ?
C133 C134 H13Q 110.0 . . ?
C150 C149 H14A 107.4 . . ?
C150 C149 H14B 107.5 . . ?
C150 C149 C148 119.5(12) . . ?
H14A C149 H14B 107.0 . . ?
C148 C149 H14A 107.4 . . ?
C148 C149 H14B 107.4 . . ?
H14F C143 H14G 109.5 . . ?
H14F C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C144 C143 H14F 109.5 . . ?
C144 C143 H14G 109.5 . . ?
C144 C143 H14H 109.5 . . ?
H14I C146 H14J 105.4 . . ?
C145 C146 H14I 103.8 . . ?
C145 C146 H14J 103.8 . . ?
C147 C146 H14I 103.8 . . ?
C147 C146 H14J 103.8 . . ?
C147 C146 C145 133.8(19) . . ?
C146 C145 H14K 101.8 . . ?
C146 C145 H14L 101.8 . . ?
H14K C145 H14L 104.7 . . ?
C144 C145 C146 140.9(18) . . ?
C144 C145 H14K 101.8 . . ?
C144 C145 H14L 101.8 . . ?
C134 C133 H13R 109.5 . . ?
C134 C133 H13S 109.5 . . ?
C134 C133 H13T 109.5 . . ?
H13R C133 H13S 109.5 . . ?
H13R C133 H13T 109.5 . . ?
H13S C133 H13T 109.5 . . ?
C146 C147 H14M 109.5 . . ?
C146 C147 H14N 109.5 . . ?
C146 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C143 C144 H14P 101.5 . . ?
C143 C144 H14Q 101.5 . . ?
C145 C144 C143 142.0(18) . . ?
C145 C144 H14P 101.5 . . ?
C145 C144 H14Q 101.5 . . ?
H14P C144 H14Q 104.6 . . ?
C149 C148 H14C 109.5 . . ?
C149 C148 H14D 109.5 . . ?
C149 C148 H14E 109.5 . . ?
H14C C148 H14D 109.5 . . ?
H14C C148 H14E 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14R C141 H14S 106.0 . . ?
C142 C141 H14R 105.2 . . ?
C142 C141 H14S 105.2 . . ?
C140 C141 H14R 105.2 . . ?
C140 C141 H14S 105.2 . . ?
C140 C141 C142 128(3) . . ?
H13U C139 H13V 107.6 . . ?
C140 C139 H13U 108.7 . . ?
C140 C139 H13V 108.7 . . ?
C140 C139 C138 114(3) . . ?
C138 C139 H13U 108.7 . . ?
C138 C139 H13V 108.7 . . ?
C141 C142 H14T 109.5 . . ?
C141 C142 H14U 109.5 . . ?
C141 C142 H14V 109.5 . . ?
H14T C142 H14U 109.5 . . ?
H14T C142 H14V 109.5 . . ?
H14U C142 H14V 109.5 . . ?
C141 C140 C139 133(3) . . ?
C141 C140 H14W 104.0 . . ?
C141 C140 H14X 104.0 . . ?
C139 C140 H14W 104.0 . . ?
C139 C140 H14X 104.0 . . ?
H14W C140 H14X 105.4 . . ?
C139 C138 H13W 109.5 . . ?
C139 C138 H13X 109.5 . . ?
C139 C138 H13Y 109.5 . . ?
H13W C138 H13X 109.5 . . ?
H13W C138 H13Y 109.5 . . ?
H13X C138 H13Y 109.5 . . ?
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
Mo1 Cl1 2.5298(11) . ?
Mo1 Cl2 2.4323(19) . ?
Mo1 O1 2.132(3) . ?
Mo1 O3 2.093(3) . ?
Mo1 O2 2.056(2) . ?
Mo1 N1 2.180(3) . ?
Mo2 Cl5 2.5254(16) . ?
Mo2 Cl4 2.5011(14) . ?
Mo2 O4 2.104(2) . ?
Mo2 O6 2.117(2) . ?
Mo2 O5 2.055(3) . ?
Mo2 N2 2.178(4) . ?
K1 Cl3 3.042(2) . ?
K1 Cl2 2.9680(19) . ?
K1 O1 2.827(2) . ?
K1 O2 2.773(3) . ?
K1 C26 3.123(4) . ?
K1 C25 3.180(4) . ?
K1 C23 3.268(4) . ?
K1 C24 3.241(4) . ?
K1 C34 3.165(5) . ?
K1 C35 3.238(4) . ?
K4 Cl1 3.4094(18) . ?
K4 Cl5 2.9835(15) . ?
K4 Cl4 3.6418(17) . ?
K4 O4 2.640(3) . ?
K4 C70 3.202(4) . ?
K4 C69 3.384(4) . ?
K4 C78 3.275(4) . ?
K2 Cl1 3.1958(15) . ?
K2 Cl5 3.1047(19) . ?
K2 Cl3 3.0024(15) . ?
K2 Cl2 2.9502(19) . ?
K2 O1 2.980(3) . ?
K2 C4 3.087(4) . ?
K2 C5 3.157(4) . ?
K2 C6 3.473(4) . ?
K2 C3 3.324(5) . ?
Cl1 K3 3.3305(17) . ?
K3 Cl4 2.984(2) . ?
K3 Cl2 2.8303(19) . ?
K3 O3 2.728(3) . ?
K3 C47 3.117(5) . ?
K3 C48 3.104(5) . ?
K3 C46 3.345(5) . ?
K3 C49 3.406(5) . ?
K5 Cl5 2.9975(15) . ?
K5 Cl3 3.056(2) . ?
K5 O6 2.847(3) . ?
K5 C113 3.037(4) . ?
K5 C114 3.027(4) . ?
K5 C112 3.136(4) . ?
K5 C122 3.219(4) . ?
K5 C111 3.300(4) . ?
K5 C123 3.330(4) . ?
O1 C11 1.355(4) . ?
O3 C55 1.342(4) . ?
O4 C72 1.339(5) . ?
O2 C32 1.339(5) . ?
O6 C116 1.347(5) . ?
O5 C94 1.347(5) . ?
N1 C13 1.484(5) . ?
N1 C57 1.489(4) . ?
N1 C33 1.497(5) . ?
N2 C96 1.499(6) . ?
N2 C118 1.496(5) . ?
N2 C77 1.499(5) . ?
C4 C5 1.398(6) . ?
C4 C10 1.494(6) . ?
C4 C3 1.421(5) . ?
C113 C114 1.426(6) . ?
C113 C112 1.400(6) . ?
C113 C127 1.520(7) . ?
C55 C54 1.419(6) . ?
C55 C56 1.421(6) . ?
C114 C115 1.491(6) . ?
C114 C122 1.407(7) . ?
C70 C69 1.390(6) . ?
C70 C71 1.515(6) . ?
C70 C78 1.413(6) . ?
C112 H112 0.9500 . ?
C112 C111 1.394(6) . ?
C11 C10 1.399(6) . ?
C11 C12 1.438(6) . ?
C54 C48 1.504(6) . ?
C54 C60 1.386(5) . ?
C5 C6 1.398(6) . ?
C5 C7 1.538(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.477(6) . ?
C72 C71 1.414(5) . ?
C72 C73 1.412(6) . ?
C10 C16 1.418(6) . ?
C79 H79 0.9500 . ?
C79 C67 1.398(6) . ?
C79 C78 1.411(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(6) . ?
C68 C67 1.387(6) . ?
C12 C14 1.394(5) . ?
C26 C27 1.505(6) . ?
C26 C25 1.415(6) . ?
C26 C34 1.388(6) . ?
C47 C48 1.402(6) . ?
C47 C46 1.415(6) . ?
C47 C61 1.531(5) . ?
C69 C83 1.536(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.409(6) . ?
C59 C58 1.373(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.386(6) . ?
C28 C29 1.372(6) . ?
C56 C57 1.519(6) . ?
C56 C58 1.396(5) . ?
C27 C32 1.423(5) . ?
C6 H6 0.9500 . ?
C6 C1 1.375(5) . ?
C76 H76 0.9500 . ?
C76 C71 1.382(5) . ?
C76 C75 1.375(6) . ?
C3 C2 1.384(6) . ?
C3 C17 1.517(6) . ?
C48 C49 1.415(5) . ?
C67 C86 1.528(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.516(7) . ?
C93 C92 1.501(7) . ?
C93 C94 1.397(6) . ?
C93 C99 1.409(6) . ?
C32 C31 1.412(5) . ?
C60 H60 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C117 C116 1.393(6) . ?
C117 C118 1.515(5) . ?
C117 C119 1.393(6) . ?
C78 C80 1.517(6) . ?
C116 C115 1.424(5) . ?
C25 C24 1.399(6) . ?
C25 C39 1.512(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.385(6) . ?
C58 H58 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.362(6) . ?
C92 C100 1.389(7) . ?
C92 C91 1.420(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.408(6) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C95 1.496(6) . ?
C23 C24 1.359(7) . ?
C23 C35 1.412(8) . ?
C23 C42 1.526(7) . ?
C115 C121 1.390(6) . ?
C94 C95 1.396(6) . ?
C24 H24 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.414(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.538(5) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C122 C123 1.424(7) . ?
C122 C124 1.526(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C31 1.520(5) . ?
C31 C30 1.363(6) . ?
C49 C51 1.517(7) . ?
C49 C50 1.386(6) . ?
C73 C74 1.382(6) . ?
C73 C77 1.513(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.508(7) . ?
C34 C35 1.407(6) . ?
C34 C36 1.511(7) . ?
C127 H127 1.0000 . ?
C127 C128 1.531(6) . ?
C127 C129 1.545(5) . ?
C101 H101 0.9500 . ?
C101 C100 1.392(7) . ?
C101 C89 1.355(7) . ?
C20 H20 1.0000 . ?
C20 C1 1.514(6) . ?
C20 C21 1.542(7) . ?
C20 C22 1.528(7) . ?
C51 H51 1.0000 . ?
C51 C52 1.549(6) . ?
C51 C53 1.534(7) . ?
C119 H119 0.9500 . ?
C119 C120 1.369(6) . ?
C111 C123 1.356(6) . ?
C111 C130 1.546(6) . ?
C61 H61 1.0000 . ?
C61 C63 1.542(6) . ?
C100 C102 1.527(6) . ?
C50 H50 0.9500 . ?
C50 C45 1.389(7) . ?
C17 H17 1.0000 . ?
C17 C19 1.535(6) . ?
C95 C97 1.412(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(5) . ?
C15 H15 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.524(6) . ?
C39 C41 1.508(7) . ?
C7 H7 1.0000 . ?
C7 C9 1.541(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.375(7) . ?
C35 H35 0.9500 . ?
C105 H105 1.0000 . ?
C105 C106 1.528(7) . ?
C105 C91 1.529(7) . ?
C105 C107 1.516(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C83 1.546(6) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C74 H74 0.9500 . ?
C86 H86 1.0000 . ?
C86 C87 1.499(7) . ?
C86 C88 1.535(6) . ?
C123 H123 0.9500 . ?
C30 H30 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C91 C90 1.397(7) . ?
C130 H130 1.0000 . ?
C130 C131 1.497(7) . ?
C130 C132 1.523(6) . ?
C90 H90 0.9500 . ?
C90 C89 1.382(7) . ?
C80 H80 1.0000 . ?
C80 C81 1.545(6) . ?
C80 C82 1.539(5) . ?
C120 H120 0.9500 . ?
C120 C121 1.381(7) . ?
C45 C64 1.521(7) . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 C102 1.506(8) . ?
C98 H98 0.9500 . ?
C98 C99 1.360(7) . ?
C121 H121 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C99 H99 0.9500 . ?
C102 H102 1.0000 . ?
C102 C103 1.546(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C89 C108 1.539(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C83 H83 1.0000 . ?
C83 C84 1.509(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C125 C124 1.513(7) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.528(6) . ?
C36 C38 1.534(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.520(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C124 H124 1.0000 . ?
C124 C126 1.540(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C64 1.482(9) . ?
C108 H108 1.0000 . ?
C108 C109 1.515(8) . ?
C108 C110 1.500(9) . ?
C64 H64 1.0000 . ?
C64 C66 1.462(11) . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C44 1.339(8) . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C137 H13I 0.9800 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 C136 1.442(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C135 H13L 0.9900 . ?
C135 H13M 0.9900 . ?
C135 C136 1.505(12) . ?
C135 C134 1.63(2) . ?
C136 H13N 0.9900 . ?
C136 H13O 0.9900 . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C151 1.46(2) . ?
C150 C149 1.470(19) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.417(19) . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C134 H13P 0.9900 . ?
C134 H13Q 0.9900 . ?
C134 C133 1.452(16) . ?
C149 H14A 0.9900 . ?
C149 H14B 0.9900 . ?
C149 C148 1.51(2) . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 C144 1.35(2) . ?
C146 H14I 0.9900 . ?
C146 H14J 0.9900 . ?
C146 C145 1.44(2) . ?
C146 C147 1.25(2) . ?
C145 H14K 0.9900 . ?
C145 H14L 0.9900 . ?
C145 C144 1.31(2) . ?
C133 H13R 0.9800 . ?
C133 H13S 0.9800 . ?
C133 H13T 0.9800 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C144 H14P 0.9900 . ?
C144 H14Q 0.9900 . ?
C148 H14C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C141 H14R 0.9900 . ?
C141 H14S 0.9900 . ?
C141 C142 1.44(3) . ?
C141 C140 1.23(3) . ?
C139 H13U 0.9900 . ?
C139 H13V 0.9900 . ?
C139 C140 1.26(3) . ?
C139 C138 1.61(3) . ?
C142 H14T 0.9800 . ?
C142 H14U 0.9800 . ?
C142 H14V 0.9800 . ?
C140 H14W 0.9900 . ?
C140 H14X 0.9900 . ?
C138 H13W 0.9800 . ?
C138 H13X 0.9800 . ?
C138 H13Y 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C11 C10 -140.4(3) . . . . ?
Mo1 O1 C11 C12 39.6(4) . . . . ?
Mo1 O3 C55 C54 168.1(3) . . . . ?
Mo1 O3 C55 C56 -12.5(5) . . . . ?
Mo1 O2 C32 C27 -175.5(3) . . . . ?
Mo1 O2 C32 C31 1.1(6) . . . . ?
Mo1 N1 C13 C12 57.8(3) . . . . ?
Mo1 N1 C57 C56 69.3(4) . . . . ?
Mo1 N1 C33 C31 67.5(4) . . . . ?
Mo2 O4 C72 C71 -153.0(3) . . . . ?
Mo2 O4 C72 C73 31.0(5) . . . . ?
Mo2 O6 C116 C117 -5.8(6) . . . . ?
Mo2 O6 C116 C115 173.3(3) . . . . ?
Mo2 O5 C94 C93 -146.1(3) . . . . ?
Mo2 O5 C94 C95 38.1(5) . . . . ?
Mo2 N2 C96 C95 31.9(4) . . . . ?
Mo2 N2 C118 C117 -69.8(4) . . . . ?
Mo2 N2 C77 C73 62.2(4) . . . . ?
K1 O1 C11 C10 78.6(5) . . . . ?
K1 O1 C11 C12 -101.3(4) . . . . ?
K1 O2 C32 C27 -27.2(5) . . . . ?
K1 O2 C32 C31 149.4(3) . . . . ?
K1 C26 C27 C28 -165.1(3) . . . . ?
K1 C26 C27 C32 12.0(5) . . . . ?
K1 C26 C25 C24 69.2(3) . . . . ?
K1 C26 C25 C39 -111.8(3) . . . . ?
K1 C26 C34 C35 -69.8(4) . . . . ?
K1 C26 C34 C36 110.3(4) . . . . ?
K1 C25 C24 C23 66.1(4) . . . . ?
K1 C25 C39 C40 -174.2(3) . . . . ?
K1 C25 C39 C41 60.1(4) . . . . ?
K1 C23 C24 C25 -64.1(4) . . . . ?
K1 C23 C35 C34 64.0(4) . . . . ?
K1 C23 C42 C43 27.5(8) . . . . ?
K1 C23 C42 C44 174.3(7) . . . . ?
K1 C34 C35 C23 -66.2(4) . . . . ?
K1 C34 C36 C37 -151.8(4) . . . . ?
K1 C34 C36 C38 -26.8(5) . . . . ?
K4 O4 C72 C71 29.0(6) . . . . ?
K4 O4 C72 C73 -147.1(3) . . . . ?
K4 C70 C69 C68 -79.8(3) . . . . ?
K4 C70 C69 C83 105.5(3) . . . . ?
K4 C70 C71 C72 -9.3(4) . . . . ?
K4 C70 C71 C76 168.6(3) . . . . ?
K4 C70 C78 C79 80.7(3) . . . . ?
K4 C70 C78 C80 -98.9(3) . . . . ?
K4 C69 C83 C85 -53.9(4) . . . . ?
K4 C69 C83 C84 -178.5(3) . . . . ?
K4 C78 C80 C81 1.3(4) . . . . ?
K4 C78 C80 C82 123.9(3) . . . . ?
K2 O1 C11 C10 -29.4(4) . . . . ?
K2 O1 C11 C12 150.7(3) . . . . ?
K2 C4 C5 C6 -81.8(4) . . . . ?
K2 C4 C5 C7 96.4(4) . . . . ?
K2 C4 C10 C11 24.5(4) . . . . ?
K2 C4 C10 C16 -154.6(3) . . . . ?
K2 C4 C3 C2 76.4(4) . . . . ?
K2 C4 C3 C17 -106.1(4) . . . . ?
K2 C5 C6 C1 -71.3(4) . . . . ?
K2 C5 C7 C8 -45.2(4) . . . . ?
K2 C5 C7 C9 -169.1(3) . . . . ?
K2 C6 C1 C2 -58.8(4) . . . . ?
K2 C6 C1 C20 125.9(4) . . . . ?
K2 C3 C2 C1 66.3(4) . . . . ?
K2 C3 C17 C18 80.8(4) . . . . ?
K2 C3 C17 C19 -156.3(3) . . . . ?
K3 O3 C55 C54 49.2(4) . . . . ?
K3 O3 C55 C56 -131.4(3) . . . . ?
K3 C47 C48 C54 96.6(4) . . . . ?
K3 C47 C48 C49 -82.3(4) . . . . ?
K3 C47 C46 C45 73.2(5) . . . . ?
K3 C47 C61 C62 -15.1(4) . . . . ?
K3 C47 C61 C63 110.0(4) . . . . ?
K3 C48 C49 C51 111.9(4) . . . . ?
K3 C48 C49 C50 -71.6(4) . . . . ?
K3 C46 C45 C50 66.0(5) . . . . ?
K3 C46 C45 C64 -117.2(5) . . . . ?
K3 C49 C51 C52 -47.9(4) . . . . ?
K3 C49 C51 C53 -174.0(3) . . . . ?
K3 C49 C50 C45 -59.8(5) . . . . ?
K5 O6 C116 C117 177.7(3) . . . . ?
K5 O6 C116 C115 -3.2(5) . . . . ?
K5 C113 C114 C115 -108.9(3) . . . . ?
K5 C113 C114 C122 76.0(3) . . . . ?
K5 C113 C112 C111 -71.8(3) . . . . ?
K5 C113 C127 C128 -141.5(3) . . . . ?
K5 C113 C127 C129 -18.7(4) . . . . ?
K5 C114 C115 C116 -8.9(5) . . . . ?
K5 C114 C115 C121 177.3(4) . . . . ?
K5 C114 C122 C123 68.0(3) . . . . ?
K5 C114 C122 C124 -114.8(4) . . . . ?
K5 C112 C111 C123 -65.3(3) . . . . ?
K5 C112 C111 C130 117.9(3) . . . . ?
K5 C122 C123 C111 62.0(4) . . . . ?
K5 C122 C124 C125 58.4(5) . . . . ?
K5 C122 C124 C126 178.7(4) . . . . ?
K5 C111 C123 C122 -60.2(3) . . . . ?
K5 C111 C130 C131 -64.3(5) . . . . ?
K5 C111 C130 C132 170.7(4) . . . . ?
O1 C11 C10 C4 1.5(6) . . . . ?
O1 C11 C10 C16 -179.4(3) . . . . ?
O1 C11 C12 C13 8.0(6) . . . . ?
O1 C11 C12 C14 -178.7(3) . . . . ?
O3 C55 C54 C48 -5.6(6) . . . . ?
O3 C55 C54 C60 177.9(3) . . . . ?
O3 C55 C56 C57 -1.7(6) . . . . ?
O3 C55 C56 C58 179.3(4) . . . . ?
O4 C72 C71 C70 -7.8(6) . . . . ?
O4 C72 C71 C76 174.4(4) . . . . ?
O4 C72 C73 C74 -175.0(4) . . . . ?
O4 C72 C73 C77 13.7(6) . . . . ?
O2 C32 C31 C33 2.2(6) . . . . ?
O2 C32 C31 C30 178.4(4) . . . . ?
O6 C116 C115 C114 8.5(7) . . . . ?
O6 C116 C115 C121 -177.7(4) . . . . ?
O5 C94 C95 C96 24.3(6) . . . . ?
O5 C94 C95 C97 -170.1(4) . . . . ?
N1 C13 C12 C11 -66.1(5) . . . . ?
N1 C13 C12 C14 120.6(4) . . . . ?
N1 C33 C31 C32 -40.5(6) . . . . ?
N1 C33 C31 C30 143.2(4) . . . . ?
N2 C96 C95 C94 -63.5(5) . . . . ?
N2 C96 C95 C97 131.0(4) . . . . ?
C4 C5 C6 K2 72.3(3) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C4 C5 C7 C8 -124.8(4) . . . . ?
C4 C5 C7 C9 111.2(5) . . . . ?
C4 C10 C16 C15 176.4(4) . . . . ?
C4 C3 C2 C1 2.0(6) . . . . ?
C4 C3 C17 C18 158.4(4) . . . . ?
C4 C3 C17 C19 -78.6(5) . . . . ?
C113 C114 C115 C116 78.0(5) . . . . ?
C113 C114 C115 C121 -95.8(5) . . . . ?
C113 C114 C122 K5 -71.5(3) . . . . ?
C113 C114 C122 C123 -3.5(5) . . . . ?
C113 C114 C122 C124 173.7(4) . . . . ?
C113 C112 C111 K5 66.0(3) . . . . ?
C113 C112 C111 C123 0.6(5) . . . . ?
C113 C112 C111 C130 -176.2(3) . . . . ?
C55 C54 C48 K3 -31.1(4) . . . . ?
C55 C54 C48 C47 -113.4(5) . . . . ?
C55 C54 C48 C49 65.5(6) . . . . ?
C55 C54 C60 C59 4.1(6) . . . . ?
C55 C56 C57 N1 -32.6(6) . . . . ?
C55 C56 C58 C59 1.8(6) . . . . ?
C114 C113 C112 K5 68.4(3) . . . . ?
C114 C113 C112 C111 -3.4(5) . . . . ?
C114 C113 C127 C128 131.3(4) . . . . ?
C114 C113 C127 C129 -105.9(4) . . . . ?
C114 C115 C121 C120 175.9(5) . . . . ?
C114 C122 C123 K5 -61.3(3) . . . . ?
C114 C122 C123 C111 0.7(6) . . . . ?
C114 C122 C124 C125 141.9(4) . . . . ?
C114 C122 C124 C126 -97.8(5) . . . . ?
C70 C69 C83 C85 -134.0(4) . . . . ?
C70 C69 C83 C84 101.5(4) . . . . ?
C70 C78 C80 C81 82.3(5) . . . . ?
C70 C78 C80 C82 -155.1(4) . . . . ?
C112 C113 C114 K5 -71.2(3) . . . . ?
C112 C113 C114 C115 179.9(3) . . . . ?
C112 C113 C114 C122 4.8(5) . . . . ?
C112 C113 C127 C128 -48.8(5) . . . . ?
C112 C113 C127 C129 74.0(4) . . . . ?
C112 C111 C123 K5 60.9(3) . . . . ?
C112 C111 C123 C122 0.8(6) . . . . ?
C112 C111 C130 C131 -149.6(4) . . . . ?
C112 C111 C130 C132 85.5(5) . . . . ?
C11 C10 C16 C15 -2.8(6) . . . . ?
C11 C12 C14 C15 -1.1(6) . . . . ?
C54 C55 C56 C57 177.6(4) . . . . ?
C54 C55 C56 C58 -1.4(6) . . . . ?
C54 C48 C49 K3 -103.5(4) . . . . ?
C54 C48 C49 C51 8.4(7) . . . . ?
C54 C48 C49 C50 -175.1(4) . . . . ?
C5 C4 C10 C11 113.1(4) . . . . ?
C5 C4 C10 C16 -66.0(5) . . . . ?
C5 C4 C3 K2 -76.5(4) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C5 C4 C3 C17 177.4(4) . . . . ?
C5 C6 C1 C2 0.6(6) . . . . ?
C5 C6 C1 C20 -174.6(4) . . . . ?
C13 N1 C57 C56 -171.8(3) . . . . ?
C13 N1 C33 C31 -54.2(4) . . . . ?
C13 C12 C14 C15 172.4(4) . . . . ?
C72 C73 C74 C75 -2.6(7) . . . . ?
C72 C73 C77 N2 -68.9(5) . . . . ?
C10 C4 C5 K2 -105.2(4) . . . . ?
C10 C4 C5 C6 173.0(4) . . . . ?
C10 C4 C5 C7 -8.9(6) . . . . ?
C10 C4 C3 K2 109.2(4) . . . . ?
C10 C4 C3 C2 -174.4(4) . . . . ?
C10 C4 C3 C17 3.2(6) . . . . ?
C10 C11 C12 C13 -171.9(4) . . . . ?
C10 C11 C12 C14 1.3(6) . . . . ?
C10 C16 C15 C14 3.1(7) . . . . ?
C79 C67 C86 C87 32.0(5) . . . . ?
C79 C67 C86 C88 -93.9(5) . . . . ?
C79 C78 C80 C81 -97.2(4) . . . . ?
C79 C78 C80 C82 25.4(5) . . . . ?
C68 C69 C83 C85 51.4(5) . . . . ?
C68 C69 C83 C84 -73.2(5) . . . . ?
C68 C67 C86 C87 -150.5(4) . . . . ?
C68 C67 C86 C88 83.6(5) . . . . ?
C12 C11 C10 C4 -178.6(3) . . . . ?
C12 C11 C10 C16 0.5(6) . . . . ?
C12 C14 C15 C16 -1.1(7) . . . . ?
C26 C27 C32 O2 6.2(6) . . . . ?
C26 C27 C32 C31 -170.5(4) . . . . ?
C26 C25 C24 K1 -66.4(3) . . . . ?
C26 C25 C24 C23 -0.3(6) . . . . ?
C26 C25 C39 C40 -87.0(4) . . . . ?
C26 C25 C39 C41 147.3(4) . . . . ?
C26 C34 C35 K1 67.2(3) . . . . ?
C26 C34 C35 C23 1.0(6) . . . . ?
C26 C34 C36 C37 120.1(5) . . . . ?
C26 C34 C36 C38 -114.9(5) . . . . ?
C47 C48 C49 K3 75.4(4) . . . . ?
C47 C48 C49 C51 -172.7(4) . . . . ?
C47 C48 C49 C50 3.8(7) . . . . ?
C47 C46 C45 C50 3.0(8) . . . . ?
C47 C46 C45 C64 179.8(5) . . . . ?
C69 C70 C71 C72 85.3(5) . . . . ?
C69 C70 C71 C76 -96.8(5) . . . . ?
C69 C70 C78 K4 -78.7(3) . . . . ?
C69 C70 C78 C79 2.0(6) . . . . ?
C69 C70 C78 C80 -177.6(3) . . . . ?
C69 C68 C67 C79 0.9(6) . . . . ?
C69 C68 C67 C86 -176.7(4) . . . . ?
C28 C27 C32 O2 -176.7(4) . . . . ?
C28 C27 C32 C31 6.6(6) . . . . ?
C28 C29 C30 C31 2.6(8) . . . . ?
C56 C55 C54 C48 175.1(4) . . . . ?
C56 C55 C54 C60 -1.5(6) . . . . ?
C27 C26 C25 K1 108.0(3) . . . . ?
C27 C26 C25 C24 177.2(3) . . . . ?
C27 C26 C25 C39 -3.7(5) . . . . ?
C27 C26 C34 K1 -107.8(3) . . . . ?
C27 C26 C34 C35 -177.6(3) . . . . ?
C27 C26 C34 C36 2.4(6) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C27 C32 C31 C33 178.8(4) . . . . ?
C27 C32 C31 C30 -5.0(6) . . . . ?
C6 C5 C7 C8 53.4(5) . . . . ?
C6 C5 C7 C9 -70.6(5) . . . . ?
C76 C75 C74 C73 -3.4(7) . . . . ?
C3 C4 C5 K2 80.5(3) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C3 C4 C5 C7 176.9(4) . . . . ?
C3 C4 C10 C11 -72.7(5) . . . . ?
C3 C4 C10 C16 108.2(4) . . . . ?
C3 C2 C1 C6 -2.2(6) . . . . ?
C3 C2 C1 C20 173.3(4) . . . . ?
C48 C54 C60 C59 -172.5(4) . . . . ?
C48 C47 C46 K3 -72.3(4) . . . . ?
C48 C47 C46 C45 0.8(7) . . . . ?
C48 C47 C61 C62 68.3(6) . . . . ?
C48 C47 C61 C63 -166.6(4) . . . . ?
C48 C49 C51 C52 -126.8(5) . . . . ?
C48 C49 C51 C53 107.0(5) . . . . ?
C48 C49 C50 C45 0.2(8) . . . . ?
C71 C70 C69 K4 -106.3(3) . . . . ?
C71 C70 C69 C68 173.9(3) . . . . ?
C71 C70 C69 C83 -0.8(5) . . . . ?
C71 C70 C78 K4 103.4(3) . . . . ?
C71 C70 C78 C79 -175.9(3) . . . . ?
C71 C70 C78 C80 4.5(5) . . . . ?
C71 C72 C73 C74 8.8(6) . . . . ?
C71 C72 C73 C77 -162.4(4) . . . . ?
C71 C76 C75 C74 2.8(7) . . . . ?
C67 C79 C78 K4 73.5(3) . . . . ?
C67 C79 C78 C70 1.5(6) . . . . ?
C67 C79 C78 C80 -179.0(3) . . . . ?
C67 C68 C69 K4 -65.7(4) . . . . ?
C67 C68 C69 C70 2.5(6) . . . . ?
C67 C68 C69 C83 177.2(3) . . . . ?
C93 C92 C100 C101 175.4(4) . . . . ?
C93 C92 C100 C102 -5.3(7) . . . . ?
C93 C92 C91 C105 4.5(6) . . . . ?
C93 C92 C91 C90 -176.5(4) . . . . ?
C93 C94 C95 C96 -151.6(4) . . . . ?
C93 C94 C95 C97 14.0(6) . . . . ?
C32 C31 C30 C29 0.4(7) . . . . ?
C60 C54 C48 K3 145.5(3) . . . . ?
C60 C54 C48 C47 63.2(6) . . . . ?
C60 C54 C48 C49 -117.9(5) . . . . ?
C60 C59 C58 C56 0.8(7) . . . . ?
C57 N1 C13 C12 -59.1(4) . . . . ?
C57 N1 C33 C31 -175.6(3) . . . . ?
C57 C56 C58 C59 -177.3(4) . . . . ?
C117 C116 C115 C114 -172.3(4) . . . . ?
C117 C116 C115 C121 1.5(7) . . . . ?
C117 C119 C120 C121 1.1(8) . . . . ?
C78 C70 C69 K4 75.9(3) . . . . ?
C78 C70 C69 C68 -3.9(6) . . . . ?
C78 C70 C69 C83 -178.6(3) . . . . ?
C78 C70 C71 C72 -96.8(4) . . . . ?
C78 C70 C71 C76 81.1(5) . . . . ?
C78 C79 C67 C68 -2.9(6) . . . . ?
C78 C79 C67 C86 174.7(4) . . . . ?
C116 C117 C118 N2 53.3(6) . . . . ?
C116 C117 C119 C120 2.2(8) . . . . ?
C116 C115 C121 C120 1.8(8) . . . . ?
C25 C26 C27 C28 105.6(5) . . . . ?
C25 C26 C27 C32 -77.3(5) . . . . ?
C25 C26 C34 K1 70.6(3) . . . . ?
C25 C26 C34 C35 0.8(6) . . . . ?
C25 C26 C34 C36 -179.2(4) . . . . ?
C75 C76 C71 C70 -174.2(4) . . . . ?
C75 C76 C71 C72 3.7(7) . . . . ?
C58 C59 C60 C54 -3.7(6) . . . . ?
C58 C56 C57 N1 146.5(3) . . . . ?
C92 C93 C94 O5 -21.4(6) . . . . ?
C92 C93 C94 C95 154.4(4) . . . . ?
C92 C93 C99 C98 -164.9(4) . . . . ?
C92 C100 C102 C104 -120.8(5) . . . . ?
C92 C100 C102 C103 115.2(5) . . . . ?
C92 C91 C90 C89 1.2(7) . . . . ?
C2 C3 C17 C18 -24.1(6) . . . . ?
C2 C3 C17 C19 98.9(5) . . . . ?
C96 N2 C118 C117 55.7(5) . . . . ?
C96 N2 C77 C73 -62.7(5) . . . . ?
C96 C95 C97 C98 160.4(4) . . . . ?
C115 C114 C122 K5 113.5(3) . . . . ?
C115 C114 C122 C123 -178.5(3) . . . . ?
C115 C114 C122 C124 -1.3(6) . . . . ?
C94 C93 C92 C100 99.4(5) . . . . ?
C94 C93 C92 C91 -83.6(6) . . . . ?
C94 C93 C99 C98 3.0(7) . . . . ?
C94 C95 C97 C98 -5.0(7) . . . . ?
C24 C25 C39 C40 92.0(5) . . . . ?
C24 C25 C39 C41 -33.7(5) . . . . ?
C24 C23 C35 K1 -66.4(4) . . . . ?
C24 C23 C35 C34 -2.4(6) . . . . ?
C24 C23 C42 C43 119.1(6) . . . . ?
C24 C23 C42 C44 -94.1(10) . . . . ?
C46 C47 C48 K3 78.1(4) . . . . ?
C46 C47 C48 C54 174.7(4) . . . . ?
C46 C47 C48 C49 -4.3(7) . . . . ?
C46 C47 C61 C62 -110.1(5) . . . . ?
C46 C47 C61 C63 15.0(6) . . . . ?
C46 C45 C64 C65 36.8(8) . . . . ?
C46 C45 C64 C66 -93.2(8) . . . . ?
C118 N2 C96 C95 -90.7(4) . . . . ?
C118 N2 C77 C73 179.0(4) . . . . ?
C118 C117 C116 O6 -9.6(7) . . . . ?
C118 C117 C116 C115 171.3(4) . . . . ?
C118 C117 C119 C120 -172.8(5) . . . . ?
C122 C114 C115 C116 -106.9(5) . . . . ?
C122 C114 C115 C121 79.2(6) . . . . ?
C33 N1 C13 C12 -179.2(3) . . . . ?
C33 N1 C57 C56 -51.2(4) . . . . ?
C33 C31 C30 C29 176.7(4) . . . . ?
C49 C50 C45 C46 -3.5(8) . . . . ?
C49 C50 C45 C64 179.7(5) . . . . ?
C73 C72 C71 C70 168.5(4) . . . . ?
C73 C72 C71 C76 -9.4(6) . . . . ?
C34 C26 C27 C28 -76.0(5) . . . . ?
C34 C26 C27 C32 101.1(5) . . . . ?
C34 C26 C25 K1 -70.4(3) . . . . ?
C34 C26 C25 C24 -1.2(6) . . . . ?
C34 C26 C25 C39 177.9(4) . . . . ?
C127 C113 C114 K5 108.8(3) . . . . ?
C127 C113 C114 C115 -0.1(5) . . . . ?
C127 C113 C114 C122 -175.2(3) . . . . ?
C127 C113 C112 K5 -111.5(3) . . . . ?
C127 C113 C112 C111 176.7(3) . . . . ?
C101 C100 C102 C104 58.6(6) . . . . ?
C101 C100 C102 C103 -65.5(6) . . . . ?
C101 C89 C108 C109 -106.6(6) . . . . ?
C101 C89 C108 C110 126.6(6) . . . . ?
C51 C49 C50 C45 176.8(5) . . . . ?
C119 C117 C116 O6 175.7(4) . . . . ?
C119 C117 C116 C115 -3.4(7) . . . . ?
C119 C117 C118 N2 -131.8(4) . . . . ?
C119 C120 C121 C115 -3.1(8) . . . . ?
C61 C47 C48 K3 -100.3(4) . . . . ?
C61 C47 C48 C54 -3.7(7) . . . . ?
C61 C47 C48 C49 177.4(4) . . . . ?
C61 C47 C46 K3 106.1(4) . . . . ?
C61 C47 C46 C45 179.2(5) . . . . ?
C100 C92 C91 C105 -178.3(4) . . . . ?
C100 C92 C91 C90 0.7(6) . . . . ?
C100 C101 C89 C90 1.3(7) . . . . ?
C100 C101 C89 C108 179.1(5) . . . . ?
C50 C49 C51 C52 56.7(6) . . . . ?
C50 C49 C51 C53 -69.4(5) . . . . ?
C50 C45 C64 C65 -146.5(6) . . . . ?
C50 C45 C64 C66 83.5(9) . . . . ?
C17 C3 C2 C1 -175.6(4) . . . . ?
C95 C97 C98 C99 -5.0(7) . . . . ?
C29 C28 C27 C26 173.3(5) . . . . ?
C29 C28 C27 C32 -3.8(7) . . . . ?
C39 C25 C24 K1 114.6(3) . . . . ?
C39 C25 C24 C23 -179.3(4) . . . . ?
C7 C5 C6 K2 -105.9(4) . . . . ?
C7 C5 C6 C1 -177.2(4) . . . . ?
C97 C98 C99 C93 6.0(7) . . . . ?
C35 C23 C24 K1 66.1(4) . . . . ?
C35 C23 C24 C25 2.0(7) . . . . ?
C35 C23 C42 C43 -62.6(7) . . . . ?
C35 C23 C42 C44 84.2(9) . . . . ?
C35 C34 C36 C37 -59.8(6) . . . . ?
C35 C34 C36 C38 65.1(5) . . . . ?
C105 C91 C90 C89 -179.8(4) . . . . ?
C106 C105 C91 C92 87.0(5) . . . . ?
C106 C105 C91 C90 -92.0(5) . . . . ?
C74 C73 C77 N2 119.9(4) . . . . ?
C123 C122 C124 C125 -41.0(5) . . . . ?
C123 C122 C124 C126 79.4(6) . . . . ?
C123 C111 C130 C131 33.7(5) . . . . ?
C123 C111 C130 C132 -91.2(6) . . . . ?
C77 N2 C96 C95 153.4(4) . . . . ?
C77 N2 C118 C117 173.9(4) . . . . ?
C77 C73 C74 C75 168.6(4) . . . . ?
C91 C92 C100 C101 -1.6(7) . . . . ?
C91 C92 C100 C102 177.7(4) . . . . ?
C91 C90 C89 C101 -2.2(7) . . . . ?
C91 C90 C89 C108 180.0(5) . . . . ?
C130 C111 C123 K5 -122.4(3) . . . . ?
C130 C111 C123 C122 177.5(4) . . . . ?
C90 C89 C108 C109 71.2(7) . . . . ?
C90 C89 C108 C110 -55.7(6) . . . . ?
C21 C20 C1 C6 -7.7(6) . . . . ?
C21 C20 C1 C2 177.1(4) . . . . ?
C99 C93 C92 C100 -93.3(6) . . . . ?
C99 C93 C92 C91 83.7(5) . . . . ?
C99 C93 C94 O5 171.2(4) . . . . ?
C99 C93 C94 C95 -13.0(6) . . . . ?
C22 C20 C1 C6 116.6(5) . . . . ?
C22 C20 C1 C2 -58.6(5) . . . . ?
C89 C101 C100 C92 0.6(7) . . . . ?
C89 C101 C100 C102 -178.7(5) . . . . ?
C36 C34 C35 K1 -112.8(3) . . . . ?
C36 C34 C35 C23 -179.0(4) . . . . ?
C124 C122 C123 K5 121.5(4) . . . . ?
C124 C122 C123 C111 -176.5(4) . . . . ?
C107 C105 C91 C92 -148.1(5) . . . . ?
C107 C105 C91 C90 32.9(6) . . . . ?
C42 C23 C24 K1 -115.5(4) . . . . ?
C42 C23 C24 C25 -179.7(4) . . . . ?
C42 C23 C35 K1 115.2(4) . . . . ?
C42 C23 C35 C34 179.3(4) . . . . ?
C136 C135 C134 C133 -172.1(15) . . . . ?
C151 C150 C149 C148 177.7(12) . . . . ?
C134 C135 C136 C137 -177.2(10) . . . . ?
C149 C150 C151 C152 178.8(12) . . . . ?
C146 C145 C144 C143 175(3) . . . . ?
C147 C146 C145 C144 -152(3) . . . . ?
C142 C141 C140 C139 -156(3) . . . . ?
C138 C139 C140 C141 -175(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.488 0.000 0.000 1735.8 305.9 ?
2 0.147 0.923 0.338 11.9 0.0 ?
3 0.853 0.077 0.662 11.9 0.0 ?
