# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a_a-sr
_database_code_depnum_ccdc_archive 'CCDC 2206147'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-09-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'hexyl substituted hexaurea and sulfate complex'
_chemical_formula_moiety         'C144 H239 K4 N26 O36, 2(O4 S)'
_chemical_formula_sum            'C144 H239 K4 N26 O44 S2'
_chemical_formula_weight         3259.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.4005(13)
_cell_length_b                   19.8555(18)
_cell_length_c                   28.573(3)
_cell_angle_alpha                82.040(5)
_cell_angle_beta                 89.664(4)
_cell_angle_gamma                78.292(4)
_cell_volume                     9570.7(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1409 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.7226.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3490
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189166
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18422
_reflns_number_total             35103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1990
_refine_ls_number_reflns         35103
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.1095
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1372P)²+22.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2739
_refine_ls_wR_factor_ref         0.3123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N9-C91
 1.34 with sigma of 0.02
 N9-C92
 2.5 with sigma of 0.02
 C92-C91
 1.54 with sigma of 0.02
 C113-C114
 2.42 with sigma of 0.02
 K002-C112 = K002-C111 = K002-C110 = K1-C123 = K1-C125 = K3-C105 = K001-C142 =
 K3-C100
 3.57 with sigma of 0.02
 K002-C111 = K002-C110 = K002-C112 = K3-C100 = K3-C105 = K1-C123 = K001-C142
 3.65 with sigma of 0.02
 K002-C110
 3.7 with sigma of 0.02
 N26-C44
 2.45 with sigma of 0.02
 N26-C43 = C44-C43 = C45-C44
 1.5 with sigma of 0.02
 C45-C44
 1.54 with sigma of 0.02
 C45-C43
 2.45 with sigma of 0.02
 N26-C44 = C45-C44
 2.45 with sigma of 0.02
 C43-C45
 2.54 with sigma of 0.02
 C44-C43
 1.54 with sigma of 0.02
 C52-C54
 2.5 with sigma of 0.02
 C50-C52
 2.5 with sigma of 0.02
 C51-C53
 2.5 with sigma of 0.02
 C49-C51
 2.5 with sigma of 0.02
 C53-N13
 2.5 with sigma of 0.02
 C49-C50 = C50-C51 = C51-C52 = C52-C53 = C54-C53
 1.54 with sigma of 0.02
3. Rigid bond restraints
 N26, C43, C44, C117
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N26 \\sim C43 \\sim C44 \\sim C117: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(N26) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C117)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C117) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C33(H33A,H33B), C18(H18A,H18B), C63(H63A,H63B), C137(H13A,
 H13B), C17(H17A,H17B), C65(H65A,H65B), C66(H66A,H66B), C16(H16A,H16B), C4(H4A,
 H4B), C143(H14A,H14B), C15(H15A,H15B), C136(H13C,H13D), C64(H64A,H64B),
 C75(H75A,H75B), C135(H13E,H13F), C5(H5A,H5B), C3(H3A,H3B), C140(H14C,H14D),
 C76(H76A,H76B), C144(H14E,H14F), C134(H13G,H13H), C141(H14G,H14H), C6(H6A,H6B),
  C139(H13I,H13J), C82(H82A,H82B), C142(H14I,H14J), C129(H12B,H12C), C77(H77A,
 H77B), C133(H13K,H13L), C138(H13M,H13N), C130(H13O,H13P), C122(H12D,H12E),
 C2(H2A,H2B), C131(H13Q,H13R), C54(H54A,H54B), C128(H12F,H12G), C78(H78A,H78B),
 C121(H12H,H12I), C118(H11B,H11C), C107(H10B,H10C), C127(H12J,H12K), C132(H13S,
 H13T), C109(H10D,H10E), C110(H11D,H11E), C98(H98A,H98B), C117(H11F,H11G),
 C126(H12L,H12M), C115(H11H,H11I), C116(H11J,H11K), C43(H43A,H43B), C100(H10F,
 H10G), C106(H10H,H10I), C79(H79A,H79B), C97(H97A,H97B), C111(H11L,H11M),
 C28(H28A,H28B), C99(H99A,H99B), C124(H12N,H12O), C113(H11N,H11O), C125(H12P,
 H12Q), C119(H11P,H11Q), C123(H12R,H12S), C108(H10J,H10K), C103(H10L,H10M),
 C104(H10N,H10O), C120(H12T,H12U), C27(H27A,H27B), C30(H30A,H30B), C112(H11R,
 H11S), C105(H10P,H10Q), C114(H11T,H11U), C29(H29A,H29B), C46(H46A,H46B),
 C44(H44A,H44B), C45(H45A,H45B), C91(H91A,H91B), C31(H31A,H31B), C92(H92A,H92B),
  C47(H47A,H47B), C94(H94A,H94B), C95(H95A,H95B), C93(H93A,H93B), C53(H53A,
 H53B), C52(H52A,H52B), C51(H51A,H51B), C50(H50A,H50B)
5.b Aromatic/amide H refined with riding coordinates:
 N24(H24), N20(H20), N23(H23), N16(H16), N2(H2), N19(H19), N25(H25), N3(H3),
 N4(H4), N7(H7), N15(H15), N10(H10), N22(H22), N11(H11), N5(H5), N12(H12),
 N21(H21), N17(H17), N6(H6), N26(H26), C37(H37), C21(H21A), N8(H8), C60(H60),
 C85(H85), C39(H39), C38(H38), C69(H69), C40(H40), C12(H12A), C72(H72), C9(H9),
 N18(H18), C70(H70), C22(H22A), C59(H59), C10(H10A), C11(H11A), C23(H23A),
 C57(H57), C24(H24A), C71(H71), C58(H58), C86(H86), C87(H87), C88(H88), N9(H9A)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C80(H80A,H80B,H80C), C48(H48A,H48B,H48C), C32(H32A,H32B,
 H32C), C96(H96A,H96B,H96C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
K001 K 0.000000 0.500000 0.500000 0.0353(3) Uani 1 2 d DS . P . .
K002 K 1.01594(5) 0.46813(5) 0.14790(3) 0.0370(2) Uani 1 1 d D . . . .
K003 K 0.500000 0.500000 0.000000 0.0346(3) Uani 1 2 d S . P . .
K1 K 0.50265(5) 0.53938(5) 0.35103(3) 0.0398(2) Uani 1 1 d D . . . .
S1 S 0.67646(5) 0.32423(5) 0.20659(3) 0.0289(2) Uani 1 1 d . . . . .
S006 S 0.09616(6) 0.67994(6) 0.29322(4) 0.0465(3) Uani 1 1 d . . . . .
K3 K 0.33444(6) 0.99448(5) 0.25740(5) 0.0701(4) Uani 1 1 d D . . . .
O008 O 0.73681(16) 0.30177(14) 0.24400(10) 0.0422(8) Uani 1 1 d . . . . .
O009 O 0.70245(15) 0.28982(13) 0.16476(9) 0.0364(7) Uani 1 1 d . . . . .
O11 O 0.42995(15) 0.48370(13) 0.09457(9) 0.0368(7) Uani 1 1 d . . . . .
O00B O 0.60234(14) 0.30536(14) 0.22271(9) 0.0363(7) Uani 1 1 d . . . . .
O00C O 0.66536(16) 0.40016(13) 0.19360(10) 0.0405(8) Uani 1 1 d . . . . .
O1 O -0.07942(15) 0.51876(14) 0.40659(9) 0.0388(7) Uani 1 1 d . . . . .
O9 O 0.89831(14) 0.42673(15) 0.09536(11) 0.0450(8) Uani 1 1 d . . . . .
O33 O 0.16315(15) 0.46327(16) 0.48407(10) 0.0460(8) Uani 1 1 d . . . . .
O7 O 0.67956(17) 0.50260(14) 0.33995(10) 0.0431(8) Uani 1 1 d . . . . .
O32 O 0.07950(15) 0.60487(15) 0.48041(10) 0.0449(8) Uani 1 1 d . . . . .
N24 N 0.48382(16) 0.39072(15) 0.14882(10) 0.0259(8) Uani 1 1 d . . . . .
H24 H 0.524490 0.372296 0.167846 0.031 Uiso 1 1 calc R U . . .
O36 O 0.64761(15) 0.53159(16) 0.01618(10) 0.0439(8) Uani 1 1 d . . . . .
O00K O 0.01382(16) 0.70028(15) 0.27771(11) 0.0501(8) Uani 1 1 d . . . . .
O35 O 0.62556(16) 0.39125(15) 0.02040(10) 0.0439(8) Uani 1 1 d . . . . .
O5 O 0.36482(15) 0.57375(15) 0.40248(12) 0.0502(9) Uani 1 1 d . . . . .
O31 O -0.08157(17) 0.63681(15) 0.47719(11) 0.0489(9) Uani 1 1 d . . . . .
O3 O 0.17728(17) 0.50192(15) 0.15958(10) 0.0482(8) Uani 1 1 d . . . . .
N20 N 0.72854(17) 0.39893(16) 0.31304(11) 0.0339(8) Uani 1 1 d . . . . .
H20 H 0.731978 0.376677 0.288292 0.041 Uiso 1 1 calc R U . . .
N23 N 0.53509(17) 0.48964(15) 0.13814(11) 0.0319(8) Uani 1 1 d . . . . .
H23 H 0.570339 0.468493 0.160133 0.038 Uiso 1 1 calc R U . . .
O00R O 0.11913(17) 0.60369(15) 0.30637(11) 0.0530(8) Uani 1 1 d . . . . .
O00S O 0.10736(17) 0.71429(16) 0.33490(11) 0.0550(9) Uani 1 1 d . . . . .
O34 O 0.47508(17) 0.36600(15) 0.02322(11) 0.0493(9) Uani 1 1 d . . . . .
N16 N 0.82892(17) 0.34375(16) 0.12462(12) 0.0347(9) Uani 1 1 d . . . . .
H16 H 0.789232 0.336258 0.142420 0.042 Uiso 1 1 calc R U . . .
O30 O 0.43403(18) 0.5795(2) 0.25863(12) 0.0656(11) Uani 1 1 d . . . . .
N2 N 0.03014(18) 0.51256(17) 0.36297(12) 0.0372(9) Uani 1 1 d . . . . .
H2 H 0.056283 0.533469 0.341005 0.045 Uiso 1 1 calc R U . . .
O2 O -0.12055(18) 0.84191(16) 0.40193(12) 0.0586(9) Uani 1 1 d . . . . .
N19 N 0.6790(2) 0.49698(17) 0.26162(12) 0.0433(10) Uani 1 1 d . . . . .
H19 H 0.689661 0.470113 0.239403 0.052 Uiso 1 1 calc R U . . .
N25 N 0.52933(19) 0.24854(16) 0.14645(12) 0.0354(9) Uani 1 1 d . . . . .
H25 H 0.558758 0.269453 0.162081 0.043 Uiso 1 1 calc R U . . .
N3 N -0.06524(17) 0.61189(16) 0.35212(11) 0.0340(8) Uani 1 1 d . . . . .
H3 H -0.032392 0.629372 0.332840 0.041 Uiso 1 1 calc R U . . .
O011 O 0.14804(18) 0.70135(15) 0.25564(12) 0.0667(9) Uani 1 1 d . . . . .
N4 N -0.08270(18) 0.75382(17) 0.35736(13) 0.0428(9) Uani 1 1 d . . . . .
H4 H -0.043625 0.734294 0.340874 0.051 Uiso 1 1 calc R U . . .
N7 N 0.18112(19) 0.60431(17) 0.18679(12) 0.0390(9) Uani 1 1 d . . . . .
H7 H 0.174058 0.626512 0.211580 0.047 Uiso 1 1 calc R U . . .
N14 N 0.65562(18) 0.56566(15) 0.16287(11) 0.0327(8) Uani 1 1 d . . . . .
C14 C 0.6937(2) 0.46945(19) 0.30672(13) 0.0308(9) Uani 1 1 d . . . . .
O6 O 0.30046(18) 0.87039(15) 0.27894(14) 0.0642(10) Uani 1 1 d . . . . .
N15 N 0.78494(18) 0.45733(16) 0.13369(11) 0.0357(8) Uani 1 1 d . . . . .
H15 H 0.744955 0.443197 0.148007 0.043 Uiso 1 1 calc R U . . .
O29 O 0.45654(18) 0.44086(18) 0.30103(11) 0.0645(9) Uani 1 1 d . . . . .
O12 O 0.5334(2) 0.15544(16) 0.10600(12) 0.0635(10) Uani 1 1 d . . . . .
O23 O 1.10086(18) 0.37617(19) 0.09434(13) 0.0726(10) Uani 1 1 d . . . . .
N10 N 0.26381(19) 0.54478(18) 0.36503(13) 0.0471(10) Uani 1 1 d . . . . .
H10 H 0.217421 0.559468 0.350937 0.057 Uiso 1 1 calc R U . . .
O24 O 1.04810(18) 0.5187(2) 0.05747(11) 0.0739(10) Uani 1 1 d . . . . .
O8 O 0.6548(2) 0.18314(18) 0.38986(13) 0.0703(11) Uani 1 1 d . . . . .
N22 N 0.6312(2) 0.19597(19) 0.31056(15) 0.0534(11) Uani 1 1 d . . . . .
H22 H 0.637218 0.220085 0.283017 0.064 Uiso 1 1 calc R U . . .
N11 N 0.25836(19) 0.65711(17) 0.37491(14) 0.0462(10) Uani 1 1 d . . . . .
H11 H 0.214942 0.665215 0.357596 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4792(2) 0.45661(19) 0.12491(12) 0.0260(9) Uani 1 1 d . . . . .
O25 O 0.44964(19) 0.67911(17) 0.31582(16) 0.0737(12) Uani 1 1 d . . . . .
N5 N -0.0026(2) 0.82838(17) 0.36724(14) 0.0491(10) Uani 1 1 d . . . . .
H5 H 0.029522 0.804231 0.348893 0.059 Uiso 1 1 calc R U . . .
O26 O 0.54078(18) 0.6405(2) 0.39855(14) 0.0826(11) Uani 1 1 d . . . . .
N12 N 0.2469(2) 0.78350(19) 0.31675(14) 0.0511(10) Uani 1 1 d . . . . .
H12 H 0.217583 0.753887 0.311637 0.061 Uiso 1 1 calc R U . . .
N21 N 0.69645(19) 0.26903(17) 0.34056(12) 0.0378(9) Uani 1 1 d . . . . .
H21 H 0.690382 0.291283 0.311542 0.045 Uiso 1 1 calc R U . . .
C83 C 0.1780(2) 0.5341(2) 0.19322(14) 0.0363(11) Uani 1 1 d . . . . .
O21 O 0.96832(19) 0.4192(3) 0.24046(12) 0.0909(14) Uani 1 1 d . . . . .
N17 N 0.8727(2) 0.2197(2) 0.18354(13) 0.0518(11) Uani 1 1 d . . . . .
H17 H 0.829159 0.249054 0.188228 0.062 Uiso 1 1 calc R U . . .
O15 O 0.2136(2) 1.04556(18) 0.19050(16) 0.0876(14) Uani 1 1 d . . . . .
N6 N 0.1737(2) 0.5069(2) 0.23798(13) 0.0563(11) Uani 1 1 d . . . . .
H6 H 0.169339 0.533994 0.260173 0.068 Uiso 1 1 calc R U . . .
N1 N 0.18418(19) 0.43558(17) 0.33705(12) 0.0418(9) Uani 1 1 d . . . . .
O20 O 0.9218(2) 0.5599(2) 0.20382(14) 0.0908(12) Uani 1 1 d . . . . .
C19 C 0.8416(2) 0.4103(2) 0.11595(13) 0.0317(10) Uani 1 1 d . . . . .
C36 C 0.4252(2) 0.35120(19) 0.14392(12) 0.0261(9) Uani 1 1 d . . . . .
O16 O 0.1811(2) 1.04481(17) 0.28715(17) 0.0864(14) Uani 1 1 d . . . . .
O28 O 0.5480(2) 0.39952(19) 0.38397(17) 0.0877(14) Uani 1 1 d . . . . .
O27 O 0.5578(2) 0.4986(3) 0.44256(13) 0.0965(17) Uani 1 1 d . . . . .
C73 C -0.1494(2) 0.7236(2) 0.36030(15) 0.0382(11) Uani 1 1 d . . . . .
C34 C 0.5367(2) 0.55918(19) 0.11620(14) 0.0362(10) Uani 1 1 d . . . . .
H34A H 0.482424 0.584449 0.107611 0.043 Uiso 1 1 calc R U . . .
H34B H 0.566873 0.557068 0.086775 0.043 Uiso 1 1 calc R U . . .
N13 N 0.2200(2) 0.8204(2) 0.23893(16) 0.0631(13) Uani 1 1 d D . . . .
O14 O 0.3657(2) 1.05298(18) 0.16521(16) 0.0871(13) Uani 1 1 d . . . . .
N26 N 0.6444(2) 0.17335(19) 0.13925(15) 0.0642(12) Uani 1 1 d D U . . .
H26 H 0.663444 0.200139 0.156250 0.077 Uiso 1 1 calc R U . . .
C41 C 0.4497(2) 0.2791(2) 0.14213(13) 0.0337(10) Uani 1 1 d . . . . .
O17 O 0.3045(2) 1.00151(19) 0.35228(17) 0.0887(14) Uani 1 1 d . . . . .
O22 O 1.0278(2) 0.32891(18) 0.17773(17) 0.0826(14) Uani 1 1 d . . . . .
C67 C -0.0405(2) 0.54611(19) 0.37580(13) 0.0290(9) Uani 1 1 d . . . . .
O10 O 0.9667(2) 0.1336(2) 0.22112(14) 0.0880(14) Uani 1 1 d . . . . .
C62 C 0.3007(2) 0.5904(2) 0.38254(15) 0.0401(11) Uani 1 1 d . . . . .
C20 C 0.8757(2) 0.2865(2) 0.10666(15) 0.0371(11) Uani 1 1 d . . . . .
C37 C 0.3473(2) 0.3809(2) 0.14292(13) 0.0352(10) Uani 1 1 d . . . . .
H37 H 0.331706 0.428520 0.146642 0.042 Uiso 1 1 calc R U . . .
C21 C 0.8968(2) 0.2899(2) 0.05934(16) 0.0432(12) Uani 1 1 d . . . . .
H21A H 0.879126 0.331864 0.038553 0.052 Uiso 1 1 calc R U . . .
O13 O 0.4884(2) 0.97986(18) 0.22714(18) 0.0947(15) Uani 1 1 d . . . . .
N8 N 0.0900(2) 0.73465(19) 0.15862(16) 0.0550(12) Uani 1 1 d . . . . .
H8 H 0.093888 0.713808 0.188013 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5731(2) 0.5979(2) 0.14828(15) 0.0401(11) Uani 1 1 d . . . . .
H33A H 0.571372 0.645661 0.132134 0.048 Uiso 1 1 calc R U . . .
H33B H 0.541211 0.601506 0.176972 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7889(2) 0.5300(2) 0.12953(16) 0.0420(11) Uani 1 1 d . . . . .
H18A H 0.822343 0.541385 0.102608 0.050 Uiso 1 1 calc R U . . .
H18B H 0.813654 0.538743 0.158618 0.050 Uiso 1 1 calc R U . . .
C63 C 0.3016(2) 0.4710(2) 0.36971(17) 0.0465(12) Uani 1 1 d . . . . .
H63A H 0.338193 0.459358 0.397384 0.056 Uiso 1 1 calc R U . . .
H63B H 0.332434 0.461987 0.341201 0.056 Uiso 1 1 calc R U . . .
C68 C -0.1410(2) 0.6536(2) 0.35689(14) 0.0356(10) Uani 1 1 d . . . . .
C84 C 0.1946(2) 0.6414(2) 0.14396(16) 0.0454(11) Uani 1 1 d . . . . .
C60 C 0.3010(2) 0.7088(2) 0.43959(18) 0.0514(13) Uani 1 1 d . . . . .
H60 H 0.302440 0.666056 0.459511 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7589(2) 0.3609(2) 0.35735(14) 0.0398(11) Uani 1 1 d . . . . .
C25 C 0.8992(2) 0.2236(2) 0.13712(16) 0.0445(12) Uani 1 1 d . . . . .
C74 C -0.0718(2) 0.8099(2) 0.37715(16) 0.0422(11) Uani 1 1 d . . . . .
O19 O 0.9916(2) 0.60991(19) 0.12058(18) 0.0985(15) Uani 1 1 d . . . . .
C42 C 0.5677(3) 0.1892(2) 0.12909(16) 0.0457(12) Uani 1 1 d . . . . .
C85 C 0.2570(3) 0.6144(2) 0.11552(16) 0.0526(13) Uani 1 1 d . . . . .
H85 H 0.290216 0.570818 0.126214 0.063 Uiso 1 1 calc R U . . .
C61 C 0.2793(2) 0.7141(2) 0.39290(16) 0.0438(12) Uani 1 1 d . . . . .
C39 C 0.3138(2) 0.2731(2) 0.13317(17) 0.0508(13) Uani 1 1 d . . . . .
H39 H 0.275472 0.246633 0.128278 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2906(2) 0.3431(2) 0.13659(15) 0.0417(11) Uani 1 1 d . . . . .
H38 H 0.236527 0.364808 0.134624 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7415(2) 0.2948(2) 0.37179(16) 0.0425(12) Uani 1 1 d . . . . .
C137 C 0.7083(2) 0.4718(3) 0.01365(16) 0.0530(13) Uani 1 1 d . . . . .
H13A H 0.758552 0.480397 0.025043 0.064 Uiso 1 1 calc R U . . .
H13B H 0.714482 0.463496 -0.019661 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7079(2) 0.5770(2) 0.12196(14) 0.0372(11) Uani 1 1 d . . . . .
H17A H 0.713572 0.626127 0.117277 0.045 Uiso 1 1 calc R U . . .
H17B H 0.683224 0.568128 0.092927 0.045 Uiso 1 1 calc R U . . .
C65 C 0.1170(2) 0.4032(2) 0.35170(16) 0.0436(11) Uani 1 1 d . . . . .
H65A H 0.137044 0.355204 0.367502 0.052 Uiso 1 1 calc R U . . .
H65B H 0.086351 0.400270 0.323215 0.052 Uiso 1 1 calc R U . . .
C69 C -0.2074(2) 0.6239(2) 0.35676(15) 0.0454(12) Uani 1 1 d . . . . .
H69 H -0.201793 0.576368 0.352941 0.055 Uiso 1 1 calc R U . . .
C66 C 0.0634(2) 0.4428(2) 0.38481(15) 0.0446(12) Uani 1 1 d . . . . .
H66A H 0.020542 0.417982 0.394177 0.053 Uiso 1 1 calc R U . . .
H66B H 0.093432 0.444649 0.413761 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6782(3) 0.5970(2) 0.20310(15) 0.0424(11) Uani 1 1 d . . . . .
H16A H 0.659447 0.648031 0.196703 0.051 Uiso 1 1 calc R U . . .
H16B H 0.736200 0.587622 0.206059 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6604(2) 0.2126(2) 0.35007(17) 0.0450(12) Uani 1 1 d . . . . .
C4 C 0.4665(3) 0.2048(2) 0.26749(17) 0.0496(13) Uani 1 1 d . . . . .
H4A H 0.492121 0.245123 0.260377 0.059 Uiso 1 1 calc R U . . .
H4B H 0.478210 0.176404 0.241474 0.059 Uiso 1 1 calc R U . . .
C56 C 0.2739(2) 0.7772(2) 0.36277(17) 0.0451(12) Uani 1 1 d . . . . .
C143 C 0.1983(2) 0.5226(3) 0.48768(18) 0.0585(13) Uani 1 1 d . . . . .
H14A H 0.253127 0.513081 0.476841 0.070 Uiso 1 1 calc R U . . .
H14B H 0.199373 0.530520 0.521098 0.070 Uiso 1 1 calc R U . . .
C55 C 0.2583(2) 0.8279(2) 0.2783(2) 0.0564(14) Uani 1 1 d . . . . .
C15 C 0.6459(3) 0.5703(2) 0.24840(15) 0.0430(12) Uani 1 1 d . . . . .
H15A H 0.658183 0.596496 0.273501 0.052 Uiso 1 1 calc R U . . .
H15B H 0.588129 0.577331 0.245219 0.052 Uiso 1 1 calc R U . . .
O18 O 0.4595(2) 0.9834(2) 0.3228(2) 0.1012(16) Uani 1 1 d . . . . .
C136 C 0.6897(2) 0.4099(3) 0.04246(16) 0.0520(14) Uani 1 1 d . . . . .
H13C H 0.735959 0.371045 0.044866 0.062 Uiso 1 1 calc R U . . .
H13D H 0.675760 0.420037 0.074746 0.062 Uiso 1 1 calc R U . . .
C81 C 0.2221(3) 0.4039(2) 0.29625(16) 0.0504(12) Uani 1 1 d . . . . .
C64 C 0.2414(3) 0.4253(2) 0.37576(16) 0.0457(12) Uani 1 1 d . . . . .
H64A H 0.269537 0.376187 0.380019 0.055 Uiso 1 1 calc R U . . .
H64B H 0.212706 0.433453 0.405144 0.055 Uiso 1 1 calc R U . . .
C89 C 0.1480(3) 0.7074(2) 0.12799(17) 0.0501(13) Uani 1 1 d . . . . .
C75 C 0.0220(3) 0.8853(2) 0.38489(18) 0.0572(14) Uani 1 1 d . . . . .
H75A H -0.024767 0.922429 0.387193 0.069 Uiso 1 1 calc R U . . .
H75B H 0.057303 0.904422 0.361681 0.069 Uiso 1 1 calc R U . . .
C135 C 0.6082(3) 0.3277(2) 0.04371(17) 0.0539(14) Uani 1 1 d . . . . .
H13E H 0.596776 0.332032 0.077278 0.065 Uiso 1 1 calc R U . . .
H13F H 0.654255 0.289486 0.042647 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3905(3) 0.2421(2) 0.13676(16) 0.0454(12) Uani 1 1 d . . . . .
H40 H 0.404852 0.193593 0.135593 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8080(3) 0.3855(2) 0.38549(16) 0.0490(12) Uani 1 1 d . . . . .
H12A H 0.822902 0.428415 0.374848 0.059 Uiso 1 1 calc R U . . .
C72 C -0.2243(2) 0.7629(2) 0.36577(18) 0.0528(13) Uani 1 1 d . . . . .
H72 H -0.231036 0.810755 0.368858 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5022(3) 0.1616(2) 0.31309(19) 0.0576(14) Uani 1 1 d . . . . .
H5A H 0.488522 0.189232 0.339362 0.069 Uiso 1 1 calc R U . . .
H5B H 0.478384 0.120129 0.319453 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3793(3) 0.2310(2) 0.26830(19) 0.0555(14) Uani 1 1 d . . . . .
H3A H 0.363532 0.267156 0.240629 0.067 Uiso 1 1 calc R U . . .
H3B H 0.366802 0.253435 0.297067 0.067 Uiso 1 1 calc R U . . .
C140 C -0.0384(3) 0.6888(2) 0.48151(17) 0.0564(14) Uani 1 1 d . . . . .
H14C H -0.027617 0.690686 0.515227 0.068 Uiso 1 1 calc R U . . .
H14D H -0.068284 0.734803 0.467095 0.068 Uiso 1 1 calc R U . . .
C76 C 0.0635(3) 0.8670(2) 0.43194(17) 0.0554(14) Uani 1 1 d . . . . .
H76A H 0.110702 0.830223 0.429896 0.066 Uiso 1 1 calc R U . . .
H76B H 0.028456 0.848220 0.455462 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7698(3) 0.2591(3) 0.41524(17) 0.0544(14) Uani 1 1 d . . . . .
H9 H 0.757440 0.215174 0.425829 0.065 Uiso 1 1 calc R U . . .
C144 C 0.2002(3) 0.4040(3) 0.51387(18) 0.0608(15) Uani 1 1 d . . . . .
H14E H 0.196538 0.412825 0.547144 0.073 Uiso 1 1 calc R U . . .
H14F H 0.256403 0.392026 0.506126 0.073 Uiso 1 1 calc R U . . .
C134 C 0.5394(3) 0.3114(3) 0.02043(17) 0.0551(14) Uani 1 1 d . . . . .
H13G H 0.550656 0.306369 -0.013054 0.066 Uiso 1 1 calc R U . . .
H13H H 0.527800 0.267261 0.036492 0.066 Uiso 1 1 calc R U . . .
C141 C 0.0364(3) 0.6698(2) 0.45637(17) 0.0531(13) Uani 1 1 d . . . . .
H14G H 0.025184 0.665308 0.423140 0.064 Uiso 1 1 calc R U . . .
H14H H 0.067479 0.706398 0.456439 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5896(3) 0.1382(2) 0.3128(2) 0.0645(16) Uani 1 1 d . . . . .
H6A H 0.607031 0.105076 0.341720 0.077 Uiso 1 1 calc R U . . .
H6B H 0.603914 0.113409 0.285230 0.077 Uiso 1 1 calc R U . . .
N18 N 0.8656(3) 0.1829(3) 0.26210(16) 0.0823(16) Uani 1 1 d . . . . .
H18 H 0.819555 0.211485 0.260305 0.099 Uiso 1 1 calc R U . . .
C70 C -0.2797(2) 0.6627(3) 0.36206(17) 0.0531(13) Uani 1 1 d . . . . .
H70 H -0.324196 0.641747 0.362564 0.064 Uiso 1 1 calc R U . . .
C139 C -0.1616(3) 0.6548(3) 0.49226(19) 0.0636(16) Uani 1 1 d . . . . .
H13I H -0.189446 0.698063 0.472942 0.076 Uiso 1 1 calc R U . . .
H13J H -0.162484 0.662336 0.525819 0.076 Uiso 1 1 calc R U . . .
C82 C 0.1760(3) 0.4331(2) 0.25107(18) 0.0624(14) Uani 1 1 d . . . . .
H82A H 0.199912 0.407821 0.225303 0.075 Uiso 1 1 calc R U . . .
H82B H 0.121677 0.425428 0.254817 0.075 Uiso 1 1 calc R U . . .
C142 C 0.1534(2) 0.5849(3) 0.45873(19) 0.0613(14) Uani 1 1 d D . . . .
H14I H 0.182674 0.623089 0.456632 0.074 Uiso 1 1 calc R U . . .
H14J H 0.145040 0.574998 0.426350 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9421(3) 0.2346(3) 0.04206(18) 0.0537(14) Uani 1 1 d . . . . .
H22A H 0.956167 0.238012 0.009778 0.064 Uiso 1 1 calc R U . . .
C129 C 0.4500(3) 0.4568(3) 0.2559(2) 0.0816(18) Uani 1 1 d . . . . .
H12B H 0.427727 0.421299 0.242596 0.098 Uiso 1 1 calc R U . . .
H12C H 0.502780 0.456365 0.242746 0.098 Uiso 1 1 calc R U . . .
C77 C 0.0879(3) 0.9294(3) 0.44866(17) 0.0602(14) Uani 1 1 d . . . . .
H77A H 0.126446 0.945489 0.426421 0.072 Uiso 1 1 calc R U . . .
H77B H 0.041306 0.967652 0.447644 0.072 Uiso 1 1 calc R U . . .
C133 C 0.4022(3) 0.3513(2) 0.00969(18) 0.0584(14) Uani 1 1 d . . . . .
H13K H 0.392144 0.309600 0.030155 0.070 Uiso 1 1 calc R U . . .
H13L H 0.404312 0.341610 -0.023425 0.070 Uiso 1 1 calc R U . . .
C59 C 0.3210(3) 0.7644(3) 0.45891(19) 0.0585(14) Uani 1 1 d . . . . .
H59 H 0.336402 0.760484 0.491180 0.070 Uiso 1 1 calc R U . . .
C10 C 0.8159(3) 0.2868(3) 0.44329(19) 0.0694(17) Uani 1 1 d . . . . .
H10A H 0.834196 0.262299 0.473383 0.083 Uiso 1 1 calc R U . . .
C26 C 0.9058(3) 0.1764(3) 0.22219(19) 0.0620(16) Uani 1 1 d . . . . .
C11 C 0.8355(3) 0.3498(3) 0.42800(18) 0.0656(16) Uani 1 1 d . . . . .
H11A H 0.868260 0.368221 0.447170 0.079 Uiso 1 1 calc R U . . .
C138 C 0.6609(3) 0.5894(3) -0.01421(18) 0.0591(15) Uani 1 1 d . . . . .
H13M H 0.662605 0.579350 -0.047239 0.071 Uiso 1 1 calc R U . . .
H13N H 0.711923 0.599978 -0.006088 0.071 Uiso 1 1 calc R U . . .
O4 O 0.0116(3) 0.8175(3) 0.1090(3) 0.152(3) Uani 1 1 d . . . . .
C23 C 0.9663(3) 0.1751(3) 0.07172(19) 0.0648(16) Uani 1 1 d . . . . .
H23A H 0.999121 0.136893 0.060176 0.078 Uiso 1 1 calc R U . . .
C57 C 0.2946(3) 0.8332(2) 0.38189(19) 0.0541(14) Uani 1 1 d . . . . .
H57 H 0.292796 0.876444 0.362492 0.065 Uiso 1 1 calc R U . . .
C130 C 0.3991(3) 0.5264(4) 0.24121(18) 0.0898(19) Uani 1 1 d . . . . .
H13O H 0.393822 0.535640 0.206307 0.108 Uiso 1 1 calc R U . . .
H13P H 0.346043 0.527528 0.254263 0.108 Uiso 1 1 calc R U . . .
C122 C 0.4925(3) 0.7085(3) 0.3853(2) 0.0929(18) Uani 1 1 d . . . . .
H12D H 0.514953 0.743613 0.399018 0.111 Uiso 1 1 calc R U . . .
H12E H 0.438941 0.709667 0.397517 0.111 Uiso 1 1 calc R U . . .
C24 C 0.9445(3) 0.1682(3) 0.11914(19) 0.0606(16) Uani 1 1 d . . . . .
H24A H 0.961011 0.125160 0.138953 0.073 Uiso 1 1 calc R U . . .
C71 C -0.2896(3) 0.7313(3) 0.3667(2) 0.0671(17) Uani 1 1 d . . . . .
H71 H -0.340679 0.757772 0.370526 0.081 Uiso 1 1 calc R U . . .
C2 C 0.3310(3) 0.1763(3) 0.2676(2) 0.0760(18) Uani 1 1 d . . . . .
H2A H 0.346819 0.139347 0.294755 0.091 Uiso 1 1 calc R U . . .
H2B H 0.340843 0.155088 0.238209 0.091 Uiso 1 1 calc R U . . .
C131 C 0.3888(3) 0.6454(4) 0.2519(2) 0.090(2) Uani 1 1 d . . . . .
H13Q H 0.341283 0.646751 0.271233 0.109 Uiso 1 1 calc R U . . .
H13R H 0.371724 0.658036 0.218249 0.109 Uiso 1 1 calc R U . . .
C58 C 0.3169(3) 0.8249(3) 0.4280(2) 0.0621(15) Uani 1 1 d . . . . .
H58 H 0.330682 0.863410 0.439902 0.074 Uiso 1 1 calc R U . . .
C86 C 0.2702(3) 0.6504(3) 0.07272(18) 0.0724(16) Uani 1 1 d . . . . .
H86 H 0.312547 0.632166 0.053943 0.087 Uiso 1 1 calc R U . . .
C54 C 0.2304(3) 0.8577(3) 0.1917(2) 0.0808(19) Uani 1 1 d D . . . .
H54A H 0.239801 0.904434 0.194879 0.097 Uiso 1 1 calc R U . . .
H54B H 0.181886 0.863721 0.172289 0.097 Uiso 1 1 calc R U . . .
C87 C 0.2208(4) 0.7139(3) 0.0571(2) 0.087(2) Uani 1 1 d . . . . .
H87 H 0.227855 0.738397 0.026930 0.104 Uiso 1 1 calc R U . . .
C128 C 0.5017(3) 0.3716(3) 0.3149(2) 0.096(2) Uani 1 1 d . . . . .
H12F H 0.555038 0.367673 0.301800 0.116 Uiso 1 1 calc R U . . .
H12G H 0.476177 0.337435 0.302261 0.116 Uiso 1 1 calc R U . . .
C78 C 0.1239(4) 0.9145(3) 0.4984(2) 0.0776(18) Uani 1 1 d . . . . .
H78A H 0.171701 0.877471 0.499065 0.093 Uiso 1 1 calc R U . . .
H78B H 0.086215 0.896692 0.520418 0.093 Uiso 1 1 calc R U . . .
C121 C 0.4890(3) 0.7245(3) 0.3337(3) 0.108(2) Uani 1 1 d . . . . .
H12H H 0.460926 0.773077 0.323987 0.129 Uiso 1 1 calc R U . . .
H12I H 0.542717 0.719293 0.321169 0.129 Uiso 1 1 calc R U . . .
C90 C 0.0291(4) 0.7888(3) 0.1484(3) 0.095(2) Uani 1 1 d . . . . .
C118 C 0.9502(4) 0.3569(4) 0.2457(2) 0.160(3) Uani 1 1 d . . . . .
H11B H 0.902567 0.357672 0.226733 0.192 Uiso 1 1 calc R U . . .
H11C H 0.940492 0.341663 0.279323 0.192 Uiso 1 1 calc R U . . .
C107 C 0.5026(3) 1.0223(3) 0.1848(3) 0.110(2) Uani 1 1 d . . . . .
H10B H 0.554845 1.003273 0.172699 0.132 Uiso 1 1 calc R U . . .
H10C H 0.502313 1.069976 0.191399 0.132 Uiso 1 1 calc R U . . .
C101 C 0.1698(3) 1.0191(3) 0.3351(2) 0.0782(19) Uani 1 1 d . . . . .
C127 C 0.5071(4) 0.3568(3) 0.3679(3) 0.111(2) Uani 1 1 d . . . . .
H12J H 0.453783 0.364089 0.381100 0.133 Uiso 1 1 calc R U . . .
H12K H 0.533535 0.307905 0.377978 0.133 Uiso 1 1 calc R U . . .
C132 C 0.4332(4) 0.6963(3) 0.2651(2) 0.093(2) Uani 1 1 d . . . . .
H13S H 0.482749 0.693270 0.247613 0.111 Uiso 1 1 calc R U . . .
H13T H 0.401745 0.744100 0.257631 0.111 Uiso 1 1 calc R U . . .
C109 C 1.0823(3) 0.3059(3) 0.1063(3) 0.105(2) Uani 1 1 d . . . . .
H10D H 1.029019 0.306306 0.094274 0.126 Uiso 1 1 calc R U . . .
H10E H 1.120272 0.271698 0.091213 0.126 Uiso 1 1 calc R U . . .
C88 C 0.1614(4) 0.7411(3) 0.0857(2) 0.0729(18) Uani 1 1 d . . . . .
H88 H 0.129029 0.785142 0.075036 0.087 Uiso 1 1 calc R U . . .
C110 C 1.0907(3) 0.4034(4) 0.04389(19) 0.116(3) Uani 1 1 d D . . . .
H11D H 1.126031 0.372448 0.025053 0.140 Uiso 1 1 calc R U . . .
H11E H 1.035881 0.406407 0.033349 0.140 Uiso 1 1 calc R U . . .
C98 C 0.2282(4) 1.0911(3) 0.1509(3) 0.099(2) Uani 1 1 d . . . . .
H98A H 0.230863 1.136872 0.160078 0.119 Uiso 1 1 calc R U . . .
H98B H 0.185885 1.097772 0.126706 0.119 Uiso 1 1 calc R U . . .
N9 N -0.0096(3) 0.8062(3) 0.1875(3) 0.143(3) Uani 1 1 d D . . . .
H9A H 0.003671 0.778486 0.214247 0.172 Uiso 1 1 calc R U . . .
C147 C 0.2282(4) 1.0372(3) 0.3658(3) 0.096(2) Uani 1 1 d . . . . .
C117 C 0.9072(3) 0.4752(4) 0.26014(19) 0.090(2) Uani 1 1 d . U . . .
H11F H 0.854838 0.475900 0.246412 0.107 Uiso 1 1 calc R U . . .
H11G H 0.904818 0.462688 0.294812 0.107 Uiso 1 1 calc R U . . .
C126 C 0.5666(5) 0.3835(4) 0.4353(2) 0.115(3) Uani 1 1 d . . . . .
H12L H 0.601019 0.336830 0.442282 0.138 Uiso 1 1 calc R U . . .
H12M H 0.517621 0.382885 0.452981 0.138 Uiso 1 1 calc R U . . .
C115 C 0.9369(3) 0.6350(3) 0.1888(3) 0.123(2) Uani 1 1 d . . . . .
H11H H 0.898074 0.668922 0.203608 0.148 Uiso 1 1 calc R U . . .
H11I H 0.990053 0.637526 0.199606 0.148 Uiso 1 1 calc R U . . .
C116 C 0.9245(4) 0.5442(5) 0.2499(2) 0.126(3) Uani 1 1 d . . . . .
H11J H 0.885303 0.578145 0.264454 0.151 Uiso 1 1 calc R U . . .
H11K H 0.977282 0.544422 0.262611 0.151 Uiso 1 1 calc R U . . .
C43 C 0.7011(4) 0.1125(3) 0.12364(19) 0.099(2) Uani 1 1 d D U . . .
H43A H 0.674535 0.073158 0.122207 0.119 Uiso 1 1 calc R U . . .
H43B H 0.746083 0.096795 0.146322 0.119 Uiso 1 1 calc R U . . .
C100 C 0.1271(3) 1.0290(3) 0.2557(3) 0.089(2) Uani 1 1 d D . . . .
H10F H 0.072926 1.043843 0.266505 0.107 Uiso 1 1 calc R U . . .
H10G H 0.137204 0.978294 0.255050 0.107 Uiso 1 1 calc R U . . .
C106 C 0.5483(4) 0.9743(3) 0.2618(3) 0.111(3) Uani 1 1 d . . . . .
H10H H 0.556819 1.021229 0.265157 0.133 Uiso 1 1 calc R U . . .
H10I H 0.598022 0.947022 0.251430 0.133 Uiso 1 1 calc R U . . .
C79 C 0.1459(4) 0.9779(3) 0.5161(2) 0.095(2) Uani 1 1 d . . . . .
H79A H 0.188832 0.991935 0.496676 0.114 Uiso 1 1 calc R U . . .
H79B H 0.100007 1.017021 0.511545 0.114 Uiso 1 1 calc R U . . .
C97 C 0.3052(4) 1.0587(3) 0.1319(3) 0.099(2) Uani 1 1 d . . . . .
H97A H 0.302637 1.012000 0.124303 0.119 Uiso 1 1 calc R U . . .
H97B H 0.315985 1.087472 0.102428 0.119 Uiso 1 1 calc R U . . .
C111 C 1.1091(3) 0.4699(5) 0.03774(18) 0.114(3) Uani 1 1 d D . . . .
H11L H 1.113820 0.485757 0.003640 0.137 Uiso 1 1 calc R U . . .
H11M H 1.160044 0.467833 0.053640 0.137 Uiso 1 1 calc R U . . .
C28 C 0.9501(5) 0.1836(6) 0.3338(2) 0.175(4) Uani 1 1 d . . . . .
H28A H 0.996545 0.184038 0.313705 0.210 Uiso 1 1 calc R U . . .
H28B H 0.922276 0.232644 0.332309 0.210 Uiso 1 1 calc R U . . .
C99 C 0.1361(4) 1.0668(3) 0.2064(3) 0.106(3) Uani 1 1 d . . . . .
H99A H 0.098057 1.056395 0.184175 0.127 Uiso 1 1 calc R U . . .
H99B H 0.124749 1.117596 0.207013 0.127 Uiso 1 1 calc R U . . .
C124 C 0.5933(4) 0.5520(4) 0.4599(2) 0.108(3) Uani 1 1 d . . . . .
H12N H 0.645719 0.551088 0.446122 0.129 Uiso 1 1 calc R U . . .
H12O H 0.600236 0.541516 0.494738 0.129 Uiso 1 1 calc R U . . .
C113 C 1.0008(5) 0.6302(4) 0.0696(3) 0.143(3) Uani 1 1 d D . . . .
H11N H 0.952844 0.627647 0.052070 0.171 Uiso 1 1 calc R U . . .
H11O H 1.008686 0.678623 0.063671 0.171 Uiso 1 1 calc R U . . .
C125 C 0.6067(4) 0.4361(4) 0.4509(3) 0.123(3) Uani 1 1 d D . . . .
H12P H 0.620388 0.424265 0.485058 0.148 Uiso 1 1 calc R U . . .
H12Q H 0.655761 0.437078 0.433315 0.148 Uiso 1 1 calc R U . . .
C119 C 1.0210(4) 0.3080(4) 0.2285(3) 0.135(3) Uani 1 1 d . . . . .
H11P H 1.069328 0.310952 0.245475 0.162 Uiso 1 1 calc R U . . .
H11Q H 1.013567 0.259425 0.234581 0.162 Uiso 1 1 calc R U . . .
C1 C 0.2430(3) 0.2079(3) 0.2703(3) 0.128(3) Uani 1 1 d . . . . .
H1A H 0.228031 0.246540 0.244563 0.192 Uiso 1 1 calc R U . . .
H1B H 0.232383 0.224943 0.300710 0.192 Uiso 1 1 calc R U . . .
H1C H 0.212407 0.172296 0.267165 0.192 Uiso 1 1 calc R U . . .
C123 C 0.5435(4) 0.6217(4) 0.4473(2) 0.113(3) Uani 1 1 d D . . . .
H12R H 0.489766 0.621754 0.458830 0.136 Uiso 1 1 calc R U . . .
H12S H 0.565047 0.655962 0.462522 0.136 Uiso 1 1 calc R U . . .
C108 C 0.4403(4) 1.0239(3) 0.1486(3) 0.107(2) Uani 1 1 d . . . . .
H10J H 0.450956 1.052082 0.118794 0.128 Uiso 1 1 calc R U . . .
H10K H 0.440845 0.976197 0.142032 0.128 Uiso 1 1 calc R U . . .
C103 C 0.3657(4) 1.0090(4) 0.3818(3) 0.109(3) Uani 1 1 d . . . . .
H10L H 0.353007 0.996881 0.415380 0.131 Uiso 1 1 calc R U . . .
H10M H 0.372682 1.057681 0.376907 0.131 Uiso 1 1 calc R U . . .
C104 C 0.4372(4) 0.9628(3) 0.3703(3) 0.109(3) Uani 1 1 d . . . . .
H10N H 0.480035 0.964149 0.392601 0.131 Uiso 1 1 calc R U . . .
H10O H 0.428805 0.914571 0.373571 0.131 Uiso 1 1 calc R U . . .
C120 C 1.0866(4) 0.2860(3) 0.1580(3) 0.112(3) Uani 1 1 d . . . . .
H12T H 1.080778 0.237177 0.166005 0.135 Uiso 1 1 calc R U . . .
H12U H 1.138145 0.289987 0.170515 0.135 Uiso 1 1 calc R U . . .
C27 C 0.8936(4) 0.1457(5) 0.3078(2) 0.124(3) Uani 1 1 d . . . . .
H27A H 0.922376 0.098452 0.303847 0.149 Uiso 1 1 calc R U . . .
H27B H 0.848061 0.140685 0.327972 0.149 Uiso 1 1 calc R U . . .
C30 C 1.0445(6) 0.1947(5) 0.3915(4) 0.218(4) Uani 1 1 d . . . . .
H30A H 1.089461 0.186546 0.370158 0.262 Uiso 1 1 calc R U . . .
H30B H 1.028339 0.245217 0.392749 0.262 Uiso 1 1 calc R U . . .
C112 C 1.0671(4) 0.5844(4) 0.0536(3) 0.157(3) Uani 1 1 d D . . . .
H11R H 1.078024 0.600659 0.020402 0.189 Uiso 1 1 calc R U . . .
H11S H 1.114194 0.582673 0.073374 0.189 Uiso 1 1 calc R U . . .
C105 C 0.5271(3) 0.9403(3) 0.3079(3) 0.110(3) Uani 1 1 d D . . . .
H10P H 0.516434 0.893983 0.304801 0.132 Uiso 1 1 calc R U . . .
H10Q H 0.570690 0.934215 0.331262 0.132 Uiso 1 1 calc R U . . .
C80 C 0.1714(5) 0.9652(4) 0.5668(3) 0.126(3) Uani 1 1 d . . . . .
H80A H 0.127438 0.956204 0.586575 0.190 Uiso 1 1 calc R U . . .
H80B H 0.188700 1.006118 0.575070 0.190 Uiso 1 1 calc R U . . .
H80C H 0.214999 0.924819 0.572041 0.190 Uiso 1 1 calc R U . . .
C114 C 0.9303(5) 0.6506(3) 0.1400(3) 0.186(4) Uani 1 1 d D . . . .
H11T H 0.879941 0.641846 0.128870 0.223 Uiso 1 1 calc R U . . .
H11U H 0.931218 0.700252 0.130314 0.223 Uiso 1 1 calc R U . . .
C29 C 0.9761(6) 0.1651(7) 0.3754(4) 0.204(4) Uani 1 1 d . . . . .
H29A H 0.992592 0.113804 0.380046 0.245 Uiso 1 1 calc R U . . .
H29B H 0.932000 0.176907 0.396836 0.245 Uiso 1 1 calc R U . . .
C48 C 0.9005(7) 0.0393(4) -0.0609(3) 0.173(4) Uani 1 1 d . . . . .
H48A H 0.868673 0.080683 -0.079358 0.260 Uiso 1 1 calc R U . . .
H48B H 0.896858 -0.001828 -0.075479 0.260 Uiso 1 1 calc R U . . .
H48C H 0.955368 0.044194 -0.060027 0.260 Uiso 1 1 calc R U . . .
C46 C 0.8268(7) 0.0864(4) 0.0087(3) 0.155(4) Uani 1 1 d . . . . .
H46A H 0.778734 0.108288 -0.010428 0.185 Uiso 1 1 calc R U . . .
H46B H 0.857332 0.123033 0.010417 0.185 Uiso 1 1 calc R U . . .
C44 C 0.7295(5) 0.1367(4) 0.0750(2) 0.148(3) Uani 1 1 d D U . . .
H44A H 0.754533 0.177164 0.075515 0.177 Uiso 1 1 calc R U . . .
H44B H 0.685928 0.149022 0.051270 0.177 Uiso 1 1 calc R U . . .
C45 C 0.7991(5) 0.0623(4) 0.0632(3) 0.201(6) Uani 1 1 d D . . . .
H45A H 0.844080 0.051602 0.085935 0.241 Uiso 1 1 calc R U . . .
H45B H 0.774649 0.021198 0.064598 0.241 Uiso 1 1 calc R U . . .
C91 C -0.0713(4) 0.8668(4) 0.1889(5) 0.251(6) Uani 1 1 d D . . . .
H91A H -0.071549 0.899602 0.159412 0.301 Uiso 1 1 calc R U . . .
H91B H -0.061582 0.890577 0.215839 0.301 Uiso 1 1 calc R U . . .
C31 C 1.0628(8) 0.1585(6) 0.4357(5) 0.223(5) Uani 1 1 d . . . . .
H31A H 1.068673 0.107757 0.436004 0.268 Uiso 1 1 calc R U . . .
H31B H 1.024140 0.174534 0.459354 0.268 Uiso 1 1 calc R U . . .
C92 C -0.1494(4) 0.8455(5) 0.1940(5) 0.191(5) Uani 1 1 d D . . . .
H92A H -0.157840 0.822453 0.166420 0.229 Uiso 1 1 calc R U . . .
H92B H -0.190698 0.888156 0.192422 0.229 Uiso 1 1 calc R U . . .
C32 C 1.1449(9) 0.1801(6) 0.4429(6) 0.324(8) Uani 1 1 d . . . . .
H32A H 1.137657 0.230879 0.437292 0.486 Uiso 1 1 calc R U . . .
H32B H 1.182589 0.159976 0.420455 0.486 Uiso 1 1 calc R U . . .
H32C H 1.164739 0.162906 0.475226 0.486 Uiso 1 1 calc R U . . .
C47 C 0.8751(6) 0.0324(7) -0.0186(5) 0.241(6) Uani 1 1 d . . . . .
H47A H 0.922530 0.012112 0.001499 0.289 Uiso 1 1 calc R U . . .
H47B H 0.844513 -0.004642 -0.017586 0.289 Uiso 1 1 calc R U . . .
C94 C -0.2400(4) 0.7646(4) 0.2342(3) 0.135(3) Uani 1 1 d . . . . .
H94A H -0.236876 0.740507 0.205962 0.162 Uiso 1 1 calc R U . . .
H94B H -0.243500 0.730349 0.262430 0.162 Uiso 1 1 calc R U . . .
C96 C -0.3856(5) 0.7986(4) 0.2261(4) 0.175(4) Uani 1 1 d . . . . .
H96A H -0.403267 0.807795 0.192929 0.262 Uiso 1 1 calc R U . . .
H96B H -0.424552 0.825143 0.245091 0.262 Uiso 1 1 calc R U . . .
H96C H -0.379292 0.748933 0.237549 0.262 Uiso 1 1 calc R U . . .
C95 C -0.3088(5) 0.8201(6) 0.2304(5) 0.204(5) Uani 1 1 d . . . . .
H95A H -0.303446 0.854146 0.202412 0.244 Uiso 1 1 calc R U . . .
H95B H -0.309945 0.844132 0.258587 0.244 Uiso 1 1 calc R U . . .
C93 C -0.1611(6) 0.7972(6) 0.2387(4) 0.182(5) Uani 1 1 d . . . . .
H93A H -0.165974 0.823353 0.266037 0.219 Uiso 1 1 calc R U . . .
H93B H -0.114535 0.758876 0.244520 0.219 Uiso 1 1 calc R U . . .
C53 C 0.3005(4) 0.8171(4) 0.1667(2) 0.132(3) Uani 1 1 d D . . . .
H53A H 0.348678 0.812414 0.186155 0.158 Uiso 1 1 calc R U . . .
H53B H 0.291547 0.769761 0.165262 0.158 Uiso 1 1 calc R U . . .
C52 C 0.3140(5) 0.8486(4) 0.1190(3) 0.183(5) Uani 1 1 d D . . . .
H52A H 0.323349 0.895879 0.120196 0.219 Uiso 1 1 calc R U . . .
H52B H 0.266071 0.853243 0.099283 0.219 Uiso 1 1 calc R U . . .
C51 C 0.3836(5) 0.8071(7) 0.0953(4) 0.419(11) Uani 1 1 d D . . . .
H51A H 0.384494 0.826009 0.061469 0.502 Uiso 1 1 calc R U . . .
H51B H 0.378983 0.757832 0.097756 0.502 Uiso 1 1 calc R U . . .
C50 C 0.4595(5) 0.8126(7) 0.1207(5) 0.450(10) Uani 1 1 d D . . . .
H50A H 0.471215 0.777114 0.149122 0.540 Uiso 1 1 calc R U . . .
H50B H 0.455100 0.859197 0.130378 0.540 Uiso 1 1 calc R U . . .
C49 C 0.5244(7) 0.7995(10) 0.0831(6) 0.420(14) Uani 1 1 d D . . . .
H49A H 0.574608 0.804702 0.096019 0.629 Uiso 1 1 calc R U . . .
H49B H 0.509886 0.833311 0.054605 0.629 Uiso 1 1 calc R U . . .
H49C H 0.529348 0.752406 0.075192 0.629 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K001 O1 2.955(3) . ?
K001 O1 2.955(3) 2_566 ?
K001 O33 2.835(3) . ?
K001 O33 2.835(3) 2_566 ?
K001 O32 2.720(3) . ?
K001 O32 2.720(3) 2_566 ?
K001 O31 2.788(3) 2_566 ?
K001 O31 2.788(3) . ?
K002 O9 2.860(3) . ?
K002 O3 3.046(3) 1_655 ?
K002 O23 2.741(3) . ?
K002 O24 2.737(3) . ?
K002 O21 2.866(3) . ?
K002 O20 2.850(4) . ?
K002 O22 2.744(4) . ?
K002 O19 2.761(4) . ?
K002 C110 3.537(5) . ?
K002 C111 3.531(5) . ?
K002 C112 3.530(6) . ?
K003 O11 2.962(3) 2_665 ?
K003 O11 2.962(3) . ?
K003 O36 2.820(3) . ?
K003 O36 2.820(3) 2_665 ?
K003 O35 2.744(3) 2_665 ?
K003 O35 2.744(3) . ?
K003 O34 2.772(3) . ?
K003 O34 2.772(3) 2_665 ?
K1 O7 3.041(3) . ?
K1 O5 2.820(3) . ?
K1 O30 2.846(3) . ?
K1 O29 2.817(4) . ?
K1 O25 2.785(3) . ?
K1 O26 2.760(4) . ?
K1 O28 2.760(4) . ?
K1 O27 2.747(4) . ?
K1 C123 3.532(6) . ?
S1 O008 1.461(3) . ?
S1 O009 1.481(3) . ?
S1 O00B 1.469(3) . ?
S1 O00C 1.475(3) . ?
S006 O00K 1.461(3) . ?
S006 O00R 1.480(3) . ?
S006 O00S 1.484(3) . ?
S006 O011 1.472(3) . ?
K3 O6 2.639(3) . ?
K3 O15 2.783(4) . ?
K3 O16 2.823(4) . ?
K3 O14 2.824(5) . ?
K3 O17 2.775(5) . ?
K3 O13 2.781(4) . ?
K3 O18 2.830(5) . ?
K3 C100 3.532(5) . ?
O11 C35 1.211(4) . ?
O1 C67 1.240(4) . ?
O9 C19 1.222(4) . ?
O33 C143 1.449(6) . ?
O33 C144 1.396(6) . ?
O7 C14 1.225(5) . ?
O32 C141 1.438(5) . ?
O32 C142 1.430(5) . ?
N24 H24 0.8800 . ?
N24 C35 1.377(4) . ?
N24 C36 1.426(5) . ?
O36 C137 1.429(5) . ?
O36 C138 1.397(5) . ?
O35 C136 1.422(5) . ?
O35 C135 1.430(5) . ?
O5 C62 1.218(5) . ?
O31 C140 1.412(6) . ?
O31 C139 1.444(5) . ?
O3 C83 1.228(5) . ?
N20 H20 0.8800 . ?
N20 C14 1.395(5) . ?
N20 C13 1.426(5) . ?
N23 H23 0.8800 . ?
N23 C35 1.360(5) . ?
N23 C34 1.441(5) . ?
O34 C134 1.401(5) . ?
O34 C133 1.425(6) . ?
N16 H16 0.8800 . ?
N16 C19 1.373(5) . ?
N16 C20 1.414(5) . ?
O30 C130 1.463(7) . ?
O30 C131 1.373(7) . ?
N2 H2 0.8800 . ?
N2 C67 1.348(5) . ?
N2 C66 1.444(5) . ?
O2 C74 1.234(5) . ?
N19 H19 0.8800 . ?
N19 C14 1.333(5) . ?
N19 C15 1.451(5) . ?
N25 H25 0.8800 . ?
N25 C41 1.395(5) . ?
N25 C42 1.384(5) . ?
N3 H3 0.8800 . ?
N3 C67 1.371(5) . ?
N3 C68 1.425(5) . ?
N4 H4 0.8800 . ?
N4 C73 1.408(5) . ?
N4 C74 1.363(6) . ?
N7 H7 0.8800 . ?
N7 C83 1.392(5) . ?
N7 C84 1.383(5) . ?
N14 C33 1.485(5) . ?
N14 C17 1.498(5) . ?
N14 C16 1.472(5) . ?
O6 C55 1.227(5) . ?
N15 H15 0.8800 . ?
N15 C19 1.361(5) . ?
N15 C18 1.448(5) . ?
O29 C129 1.284(6) . ?
O29 C128 1.442(6) . ?
O12 C42 1.237(6) . ?
O23 C109 1.488(7) . ?
O23 C110 1.466(7) . ?
N10 H10 0.8800 . ?
N10 C62 1.360(6) . ?
N10 C63 1.467(5) . ?
O24 C111 1.452(8) . ?
O24 C112 1.400(8) . ?
O8 C7 1.217(5) . ?
N22 H22 0.8800 . ?
N22 C7 1.349(6) . ?
N22 C6 1.469(6) . ?
N11 H11 0.8800 . ?
N11 C62 1.368(5) . ?
N11 C61 1.418(6) . ?
O25 C121 1.387(7) . ?
O25 C132 1.458(8) . ?
N5 H5 0.8800 . ?
N5 C74 1.346(5) . ?
N5 C75 1.440(6) . ?
O26 C122 1.442(6) . ?
O26 C123 1.388(7) . ?
N12 H12 0.8800 . ?
N12 C56 1.380(6) . ?
N12 C55 1.351(6) . ?
N21 H21 0.8800 . ?
N21 C8 1.404(6) . ?
N21 C7 1.386(5) . ?
C83 N6 1.326(5) . ?
O21 C118 1.326(9) . ?
O21 C117 1.540(7) . ?
N17 H17 0.8800 . ?
N17 C25 1.398(6) . ?
N17 C26 1.354(6) . ?
O15 C98 1.403(7) . ?
O15 C99 1.420(7) . ?
N6 H6 0.8800 . ?
N6 C82 1.455(6) . ?
N1 C65 1.477(5) . ?
N1 C81 1.488(5) . ?
N1 C64 1.457(6) . ?
O20 C115 1.566(8) . ?
O20 C116 1.310(7) . ?
C36 C41 1.416(5) . ?
C36 C37 1.363(5) . ?
O16 C101 1.423(7) . ?
O16 C100 1.411(8) . ?
O28 C127 1.339(8) . ?
O28 C126 1.481(8) . ?
O27 C124 1.470(9) . ?
O27 C125 1.347(8) . ?
C73 C68 1.383(6) . ?
C73 C72 1.397(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.494(6) . ?
N13 C55 1.352(7) . ?
N13 C54 1.476(7) . ?
O14 C97 1.400(8) . ?
O14 C108 1.417(7) . ?
N26 H26 0.8800 . ?
N26 C42 1.332(6) . ?
N26 C43 1.515(6) . ?
C41 C40 1.401(6) . ?
O17 C147 1.449(7) . ?
O17 C103 1.407(9) . ?
O22 C119 1.463(9) . ?
O22 C120 1.365(8) . ?
O10 C26 1.219(6) . ?
C20 C21 1.395(6) . ?
C20 C25 1.407(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(6) . ?
C21 H21A 0.9500 . ?
C21 C22 1.365(6) . ?
O13 C107 1.426(8) . ?
O13 C106 1.420(9) . ?
N8 H8 0.8800 . ?
N8 C89 1.406(6) . ?
N8 C90 1.348(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.523(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.513(6) . ?
C68 C69 1.401(6) . ?
C84 C85 1.414(6) . ?
C84 C89 1.411(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.373(7) . ?
C60 C59 1.404(7) . ?
C13 C8 1.412(6) . ?
C13 C12 1.379(6) . ?
C25 C24 1.377(7) . ?
O19 C113 1.473(8) . ?
O19 C114 1.366(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.371(7) . ?
C61 C56 1.404(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.383(6) . ?
C39 C40 1.350(6) . ?
C38 H38 0.9500 . ?
C8 C9 1.381(6) . ?
C137 H13A 0.9900 . ?
C137 H13B 0.9900 . ?
C137 C136 1.474(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.510(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.354(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.482(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(6) . ?
C4 C3 1.502(6) . ?
C56 C57 1.414(7) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C143 C142 1.470(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O18 C104 1.436(9) . ?
O18 C105 1.409(7) . ?
C136 H13C 0.9900 . ?
C136 H13D 0.9900 . ?
C81 C82 1.504(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C89 C88 1.341(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.493(7) . ?
C135 H13E 0.9900 . ?
C135 H13F 0.9900 . ?
C135 C134 1.485(7) . ?
C40 H40 0.9500 . ?
C12 H12A 0.9500 . ?
C12 C11 1.356(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.402(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.497(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.504(7) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C140 C141 1.489(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.525(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(8) . ?
C144 H14E 0.9900 . ?
C144 H14F 0.9900 . ?
C144 C139 1.490(8) 2_566 ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C141 H14G 0.9900 . ?
C141 H14H 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N18 H18 0.8800 . ?
N18 C26 1.342(7) . ?
N18 C27 1.444(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.363(7) . ?
C139 H13I 0.9900 . ?
C139 H13J 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C142 H14I 0.9900 . ?
C142 H14J 0.9900 . ?
C22 H22A 0.9500 . ?
C22 C23 1.348(7) . ?
C129 H12B 0.9900 . ?
C129 H12C 0.9900 . ?
C129 C130 1.488(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.522(8) . ?
C133 H13K 0.9900 . ?
C133 H13L 0.9900 . ?
C133 C138 1.458(7) 2_665 ?
C59 H59 0.9500 . ?
C59 C58 1.379(7) . ?
C10 H10A 0.9500 . ?
C10 C11 1.375(8) . ?
C11 H11A 0.9500 . ?
C138 H13M 0.9900 . ?
C138 H13N 0.9900 . ?
O4 C90 1.201(9) . ?
C23 H23A 0.9500 . ?
C23 C24 1.401(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.355(7) . ?
C130 H13O 0.9900 . ?
C130 H13P 0.9900 . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 C121 1.464(10) . ?
C24 H24A 0.9500 . ?
C71 H71 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.538(7) . ?
C131 H13Q 0.9900 . ?
C131 H13R 0.9900 . ?
C131 C132 1.479(10) . ?
C58 H58 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.391(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.549(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(8) . ?
C128 H12F 0.9900 . ?
C128 H12G 0.9900 . ?
C128 C127 1.504(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.537(8) . ?
C121 H12H 0.9900 . ?
C121 H12I 0.9900 . ?
C90 N9 1.351(10) . ?
C118 H11B 0.9900 . ?
C118 H11C 0.9900 . ?
C118 C119 1.530(11) . ?
C107 H10B 0.9900 . ?
C107 H10C 0.9900 . ?
C107 C108 1.495(10) . ?
C101 C147 1.475(10) . ?
C127 H12J 0.9900 . ?
C127 H12K 0.9900 . ?
C132 H13S 0.9900 . ?
C132 H13T 0.9900 . ?
C109 H10D 0.9900 . ?
C109 H10E 0.9900 . ?
C109 C120 1.472(11) . ?
C88 H88 0.9500 . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C110 C111 1.407(11) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C97 1.496(9) . ?
N9 H9A 0.8800 . ?
N9 C91 1.444(8) . ?
C117 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C117 C116 1.452(11) . ?
C126 H12L 0.9900 . ?
C126 H12M 0.9900 . ?
C126 C125 1.486(12) . ?
C115 H11H 0.9900 . ?
C115 H11I 0.9900 . ?
C115 C114 1.386(11) . ?
C116 H11J 0.9900 . ?
C116 H11K 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.520(7) . ?
C100 H10F 0.9900 . ?
C100 H10G 0.9900 . ?
C100 C99 1.526(9) . ?
C106 H10H 0.9900 . ?
C106 H10I 0.9900 . ?
C106 C105 1.476(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.489(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C111 H11L 0.9900 . ?
C111 H11M 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.597(13) . ?
C28 C29 1.253(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C124 H12N 0.9900 . ?
C124 H12O 0.9900 . ?
C124 C123 1.476(10) . ?
C113 H11N 0.9900 . ?
C113 H11O 0.9900 . ?
C113 C112 1.431(11) . ?
C125 H12P 0.9900 . ?
C125 H12Q 0.9900 . ?
C119 H11P 0.9900 . ?
C119 H11Q 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C123 H12R 0.9900 . ?
C123 H12S 0.9900 . ?
C108 H10J 0.9900 . ?
C108 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C103 H10M 0.9900 . ?
C103 C104 1.455(10) . ?
C104 H10N 0.9900 . ?
C104 H10O 0.9900 . ?
C120 H12T 0.9900 . ?
C120 H12U 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.530(14) . ?
C30 C31 1.370(15) . ?
C112 H11R 0.9900 . ?
C112 H11S 0.9900 . ?
C105 H10P 0.9900 . ?
C105 H10Q 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C114 H11T 0.9900 . ?
C114 H11U 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.281(16) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.664(13) . ?
C46 C47 1.524(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.779(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.504(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.594(19) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.526(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.447(12) . ?
C94 C93 1.645(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 C95 1.492(13) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.458(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.530(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.541(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.562(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K001 O1 180.0 2_566 . ?
O33 K001 O1 73.66(7) 2_566 . ?
O33 K001 O1 106.34(7) 2_566 2_566 ?
O33 K001 O1 73.66(7) . 2_566 ?
O33 K001 O1 106.34(7) . . ?
O33 K001 O33 180.0 2_566 . ?
O32 K001 O1 83.31(8) 2_566 . ?
O32 K001 O1 96.69(8) . . ?
O32 K001 O1 83.31(8) . 2_566 ?
O32 K001 O1 96.69(8) 2_566 2_566 ?
O32 K001 O33 62.42(9) 2_566 2_566 ?
O32 K001 O33 117.58(9) . 2_566 ?
O32 K001 O33 62.42(9) . . ?
O32 K001 O33 117.58(9) 2_566 . ?
O32 K001 O32 180.0 . 2_566 ?
O32 K001 O31 59.74(9) . . ?
O32 K001 O31 120.25(9) 2_566 . ?
O32 K001 O31 120.26(9) . 2_566 ?
O32 K001 O31 59.74(9) 2_566 2_566 ?
O31 K001 O1 110.12(8) 2_566 . ?
O31 K001 O1 69.88(8) . . ?
O31 K001 O1 69.88(8) 2_566 2_566 ?
O31 K001 O1 110.12(8) . 2_566 ?
O31 K001 O33 59.17(9) 2_566 . ?
O31 K001 O33 120.84(9) . . ?
O31 K001 O33 120.83(9) 2_566 2_566 ?
O31 K001 O33 59.16(9) . 2_566 ?
O31 K001 O31 180.00(6) . 2_566 ?
O9 K002 O3 152.84(9) . 1_655 ?
O9 K002 O21 97.41(10) . . ?
O9 K002 C110 67.93(12) . . ?
O9 K002 C111 81.63(12) . . ?
O9 K002 C112 95.29(14) . . ?
O3 K002 C110 85.41(12) 1_655 . ?
O3 K002 C111 71.45(12) 1_655 . ?
O3 K002 C112 65.86(13) 1_655 . ?
O23 K002 O9 76.38(9) . . ?
O23 K002 O3 80.87(9) . 1_655 ?
O23 K002 O21 119.89(13) . . ?
O23 K002 O20 177.22(11) . . ?
O23 K002 O22 62.10(12) . . ?
O23 K002 O19 121.67(14) . . ?
O23 K002 C110 22.81(14) . . ?
O23 K002 C111 40.99(16) . . ?
O23 K002 C112 79.61(16) . . ?
O24 K002 O9 78.87(9) . . ?
O24 K002 O3 77.57(9) . 1_655 ?
O24 K002 O23 62.56(12) . . ?
O24 K002 O21 175.10(10) . . ?
O24 K002 O20 118.68(12) . . ?
O24 K002 O22 122.41(13) . . ?
O24 K002 O19 60.46(14) . . ?
O24 K002 C110 41.45(15) . . ?
O24 K002 C111 22.55(15) . . ?
O24 K002 C112 21.39(16) . . ?
O21 K002 O3 106.77(9) . 1_655 ?
O21 K002 C110 140.01(17) . . ?
O21 K002 C111 160.68(17) . . ?
O21 K002 C112 158.81(18) . . ?
O20 K002 O9 101.28(10) . . ?
O20 K002 O3 101.77(10) . 1_655 ?
O20 K002 O21 58.67(13) . . ?
O20 K002 C110 157.41(14) . . ?
O20 K002 C111 140.58(17) . . ?
O20 K002 C112 102.20(16) . . ?
O22 K002 O9 74.10(10) . . ?
O22 K002 O3 107.92(9) . 1_655 ?
O22 K002 O21 58.88(14) . . ?
O22 K002 O20 115.96(13) . . ?
O22 K002 O19 175.30(12) . . ?
O22 K002 C110 81.15(16) . . ?
O22 K002 C111 102.75(18) . . ?
O22 K002 C112 141.61(17) . . ?
O19 K002 O9 103.60(11) . . ?
O19 K002 O3 76.05(10) . 1_655 ?
O19 K002 O21 117.92(15) . . ?
O19 K002 O20 60.16(14) . . ?
O19 K002 C110 101.89(17) . . ?
O19 K002 C111 80.79(18) . . ?
O19 K002 C112 42.05(17) . . ?
C111 K002 C110 22.97(18) . . ?
C111 K002 C112 38.9(2) . . ?
C112 K002 C110 60.92(19) . . ?
O11 K003 O11 180.0 . 2_665 ?
O36 K003 O11 104.96(8) 2_665 2_665 ?
O36 K003 O11 104.96(8) . . ?
O36 K003 O11 75.04(8) . 2_665 ?
O36 K003 O11 75.04(8) 2_665 . ?
O36 K003 O36 180.0 . 2_665 ?
O35 K003 O11 95.67(8) . . ?
O35 K003 O11 84.33(8) . 2_665 ?
O35 K003 O11 84.33(8) 2_665 . ?
O35 K003 O11 95.67(8) 2_665 2_665 ?
O35 K003 O36 62.22(9) 2_665 2_665 ?
O35 K003 O36 117.78(9) 2_665 . ?
O35 K003 O36 62.21(9) . . ?
O35 K003 O36 117.79(9) . 2_665 ?
O35 K003 O35 180.0 2_665 . ?
O35 K003 O34 60.12(9) 2_665 2_665 ?
O35 K003 O34 119.88(9) 2_665 . ?
O35 K003 O34 60.12(9) . . ?
O35 K003 O34 119.88(9) . 2_665 ?
O34 K003 O11 69.82(8) 2_665 2_665 ?
O34 K003 O11 110.18(8) 2_665 . ?
O34 K003 O11 69.82(8) . . ?
O34 K003 O11 110.18(8) . 2_665 ?
O34 K003 O36 59.04(8) 2_665 . ?
O34 K003 O36 59.04(8) . 2_665 ?
O34 K003 O36 120.96(8) . . ?
O34 K003 O36 120.96(8) 2_665 2_665 ?
O34 K003 O34 180.0 2_665 . ?
O7 K1 C123 86.06(12) . . ?
O5 K1 O7 154.07(9) . . ?
O5 K1 O30 97.79(10) . . ?
O5 K1 C123 70.56(13) . . ?
O30 K1 O7 107.21(9) . . ?
O30 K1 C123 137.51(15) . . ?
O29 K1 O7 99.99(9) . . ?
O29 K1 O5 98.61(9) . . ?
O29 K1 O30 59.26(11) . . ?
O29 K1 C123 159.69(14) . . ?
O25 K1 O7 108.68(9) . . ?
O25 K1 O5 78.06(10) . . ?
O25 K1 O30 59.36(12) . . ?
O25 K1 O29 117.30(11) . . ?
O25 K1 C123 78.16(15) . . ?
O26 K1 O7 82.47(9) . . ?
O26 K1 O5 79.54(9) . . ?
O26 K1 O30 118.62(12) . . ?
O26 K1 O29 177.10(10) . . ?
O26 K1 O25 60.22(12) . . ?
O26 K1 C123 21.29(15) . . ?
O28 K1 O7 73.75(10) . . ?
O28 K1 O5 100.55(10) . . ?
O28 K1 O30 118.41(14) . . ?
O28 K1 O29 60.08(12) . . ?
O28 K1 O25 176.96(12) . . ?
O28 K1 O26 122.35(13) . . ?
O28 K1 C123 104.00(16) . . ?
O27 K1 O7 76.94(9) . . ?
O27 K1 O5 78.30(10) . . ?
O27 K1 O30 175.55(11) . . ?
O27 K1 O29 118.93(14) . . ?
O27 K1 O25 121.27(15) . . ?
O27 K1 O26 63.02(15) . . ?
O27 K1 O28 60.78(16) . . ?
O27 K1 C123 43.29(17) . . ?
O008 S1 O009 109.33(16) . . ?
O008 S1 O00B 110.38(16) . . ?
O008 S1 O00C 108.68(17) . . ?
O00B S1 O009 108.90(16) . . ?
O00B S1 O00C 110.22(16) . . ?
O00C S1 O009 109.31(16) . . ?
O00K S006 O00R 110.79(18) . . ?
O00K S006 O00S 108.82(17) . . ?
O00K S006 O011 111.12(19) . . ?
O00R S006 O00S 109.20(19) . . ?
O011 S006 O00R 108.26(17) . . ?
O011 S006 O00S 108.61(19) . . ?
O6 K3 O15 95.97(11) . . ?
O6 K3 O16 85.10(10) . . ?
O6 K3 O14 124.35(13) . . ?
O6 K3 O17 82.53(12) . . ?
O6 K3 O13 109.27(11) . . ?
O6 K3 O18 100.10(12) . . ?
O6 K3 C100 76.37(12) . . ?
O15 K3 O16 60.26(13) . . ?
O15 K3 O14 59.11(12) . . ?
O15 K3 O18 163.50(12) . . ?
O15 K3 C100 43.01(14) . . ?
O16 K3 O14 113.92(12) . . ?
O16 K3 O18 117.29(15) . . ?
O16 K3 C100 22.29(15) . . ?
O14 K3 O18 113.23(13) . . ?
O14 K3 C100 101.65(14) . . ?
O17 K3 O15 119.42(12) . . ?
O17 K3 O16 59.28(13) . . ?
O17 K3 O14 152.78(12) . . ?
O17 K3 O13 119.13(14) . . ?
O17 K3 O18 59.67(13) . . ?
O17 K3 C100 78.98(15) . . ?
O13 K3 O15 118.24(14) . . ?
O13 K3 O16 165.48(11) . . ?
O13 K3 O14 60.07(13) . . ?
O13 K3 O18 59.47(15) . . ?
O13 K3 C100 161.20(16) . . ?
O18 K3 C100 138.49(17) . . ?
C35 O11 K003 111.5(2) . . ?
C67 O1 K001 110.2(2) . . ?
C19 O9 K002 119.2(3) . . ?
C143 O33 K001 109.0(2) . . ?
C144 O33 K001 112.7(2) . . ?
C144 O33 C143 112.4(3) . . ?
C14 O7 K1 108.8(2) . . ?
C141 O32 K001 117.0(2) . . ?
C142 O32 K001 113.9(2) . . ?
C142 O32 C141 110.8(3) . . ?
C35 N24 H24 118.8 . . ?
C35 N24 C36 122.5(3) . . ?
C36 N24 H24 118.8 . . ?
C137 O36 K003 109.8(2) . . ?
C138 O36 K003 112.7(2) . . ?
C138 O36 C137 111.7(3) . . ?
C136 O35 K003 113.2(3) . . ?
C136 O35 C135 112.1(3) . . ?
C135 O35 K003 116.2(2) . . ?
C62 O5 K1 120.8(3) . . ?
C140 O31 K001 116.0(2) . . ?
C140 O31 C139 112.8(4) . . ?
C139 O31 K001 118.6(3) . . ?
C83 O3 K002 110.1(2) . 1_455 ?
C14 N20 H20 118.2 . . ?
C14 N20 C13 123.7(3) . . ?
C13 N20 H20 118.2 . . ?
C35 N23 H23 119.9 . . ?
C35 N23 C34 120.1(3) . . ?
C34 N23 H23 119.9 . . ?
C134 O34 K003 117.1(3) . . ?
C134 O34 C133 113.6(4) . . ?
C133 O34 K003 118.7(2) . . ?
C19 N16 H16 118.0 . . ?
C19 N16 C20 124.0(3) . . ?
C20 N16 H16 118.0 . . ?
C130 O30 K1 114.1(3) . . ?
C131 O30 K1 113.6(4) . . ?
C131 O30 C130 115.3(4) . . ?
C67 N2 H2 119.6 . . ?
C67 N2 C66 120.9(3) . . ?
C66 N2 H2 119.6 . . ?
C14 N19 H19 119.3 . . ?
C14 N19 C15 121.4(3) . . ?
C15 N19 H19 119.3 . . ?
C41 N25 H25 116.1 . . ?
C42 N25 H25 116.1 . . ?
C42 N25 C41 127.8(4) . . ?
C67 N3 H3 118.1 . . ?
C67 N3 C68 123.9(3) . . ?
C68 N3 H3 118.1 . . ?
C73 N4 H4 116.3 . . ?
C74 N4 H4 116.3 . . ?
C74 N4 C73 127.4(3) . . ?
C83 N7 H7 117.9 . . ?
C84 N7 H7 117.9 . . ?
C84 N7 C83 124.2(3) . . ?
C33 N14 C17 109.2(3) . . ?
C16 N14 C33 109.2(3) . . ?
C16 N14 C17 110.5(3) . . ?
O7 C14 N20 122.3(3) . . ?
O7 C14 N19 123.8(3) . . ?
N19 C14 N20 113.9(3) . . ?
C55 O6 K3 153.6(3) . . ?
C19 N15 H15 119.3 . . ?
C19 N15 C18 121.5(3) . . ?
C18 N15 H15 119.3 . . ?
C129 O29 K1 116.2(4) . . ?
C129 O29 C128 112.1(4) . . ?
C128 O29 K1 112.6(3) . . ?
C109 O23 K002 111.0(3) . . ?
C110 O23 K002 110.7(3) . . ?
C110 O23 C109 113.5(5) . . ?
C62 N10 H10 120.1 . . ?
C62 N10 C63 119.7(3) . . ?
C63 N10 H10 120.1 . . ?
C111 O24 K002 111.2(3) . . ?
C112 O24 K002 113.1(4) . . ?
C112 O24 C111 110.9(5) . . ?
C7 N22 H22 119.5 . . ?
C7 N22 C6 121.1(4) . . ?
C6 N22 H22 119.5 . . ?
C62 N11 H11 117.6 . . ?
C62 N11 C61 124.7(4) . . ?
C61 N11 H11 117.6 . . ?
O11 C35 N24 123.7(3) . . ?
O11 C35 N23 122.0(3) . . ?
N23 C35 N24 114.3(3) . . ?
C121 O25 K1 115.1(3) . . ?
C121 O25 C132 113.2(5) . . ?
C132 O25 K1 117.1(3) . . ?
C74 N5 H5 118.1 . . ?
C74 N5 C75 123.9(4) . . ?
C75 N5 H5 118.1 . . ?
C122 O26 K1 114.0(3) . . ?
C123 O26 K1 112.5(4) . . ?
C123 O26 C122 111.1(5) . . ?
C56 N12 H12 114.8 . . ?
C55 N12 H12 114.8 . . ?
C55 N12 C56 130.3(4) . . ?
C8 N21 H21 116.2 . . ?
C7 N21 H21 116.2 . . ?
C7 N21 C8 127.6(4) . . ?
O3 C83 N7 121.6(4) . . ?
O3 C83 N6 124.1(4) . . ?
N6 C83 N7 114.3(4) . . ?
C118 O21 K002 115.8(4) . . ?
C118 O21 C117 114.1(5) . . ?
C117 O21 K002 111.6(3) . . ?
C25 N17 H17 115.9 . . ?
C26 N17 H17 115.9 . . ?
C26 N17 C25 128.2(4) . . ?
C98 O15 K3 117.8(4) . . ?
C98 O15 C99 110.5(4) . . ?
C99 O15 K3 118.7(4) . . ?
C83 N6 H6 119.4 . . ?
C83 N6 C82 121.2(4) . . ?
C82 N6 H6 119.4 . . ?
C65 N1 C81 109.0(3) . . ?
C64 N1 C65 110.9(3) . . ?
C64 N1 C81 109.5(3) . . ?
C115 O20 K002 108.7(3) . . ?
C116 O20 K002 119.3(4) . . ?
C116 O20 C115 110.8(5) . . ?
O9 C19 N16 124.6(4) . . ?
O9 C19 N15 122.5(4) . . ?
N15 C19 N16 113.0(3) . . ?
C41 C36 N24 118.3(3) . . ?
C37 C36 N24 121.3(3) . . ?
C37 C36 C41 120.3(4) . . ?
C101 O16 K3 112.3(3) . . ?
C100 O16 K3 108.4(3) . . ?
C100 O16 C101 112.8(4) . . ?
C127 O28 K1 117.2(4) . . ?
C127 O28 C126 113.9(5) . . ?
C126 O28 K1 114.4(4) . . ?
C124 O27 K1 111.5(4) . . ?
C125 O27 K1 115.7(4) . . ?
C125 O27 C124 110.4(5) . . ?
C68 C73 N4 119.5(3) . . ?
C68 C73 C72 119.1(4) . . ?
C72 C73 N4 121.4(4) . . ?
N23 C34 H34A 109.3 . . ?
N23 C34 H34B 109.3 . . ?
N23 C34 C33 111.6(3) . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C55 N13 C54 123.3(4) . . ?
C97 O14 K3 114.6(4) . . ?
C97 O14 C108 112.7(5) . . ?
C108 O14 K3 114.2(4) . . ?
C42 N26 H26 117.7 . . ?
C42 N26 C43 124.7(4) . . ?
C43 N26 H26 117.7 . . ?
N25 C41 C36 119.6(3) . . ?
N25 C41 C40 123.6(4) . . ?
C40 C41 C36 116.7(3) . . ?
C147 O17 K3 119.4(4) . . ?
C103 O17 K3 118.4(4) . . ?
C103 O17 C147 112.6(5) . . ?
C119 O22 K002 116.7(4) . . ?
C120 O22 K002 115.2(4) . . ?
C120 O22 C119 113.0(5) . . ?
O1 C67 N2 121.9(3) . . ?
O1 C67 N3 123.3(3) . . ?
N2 C67 N3 114.8(3) . . ?
O5 C62 N10 123.7(4) . . ?
O5 C62 N11 123.7(4) . . ?
N10 C62 N11 112.6(4) . . ?
C21 C20 N16 121.9(4) . . ?
C21 C20 C25 119.2(4) . . ?
C25 C20 N16 118.8(4) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(4) . . ?
C38 C37 H37 119.3 . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 C20 121.9(4) . . ?
C22 C21 H21A 119.1 . . ?
C107 O13 K3 117.6(3) . . ?
C106 O13 K3 117.6(4) . . ?
C106 O13 C107 111.2(5) . . ?
C89 N8 H8 116.0 . . ?
C90 N8 H8 116.0 . . ?
C90 N8 C89 127.9(5) . . ?
N14 C33 C34 114.3(3) . . ?
N14 C33 H33A 108.7 . . ?
N14 C33 H33B 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N15 C18 H18A 109.3 . . ?
N15 C18 H18B 109.3 . . ?
N15 C18 C17 111.8(3) . . ?
H18A C18 H18B 107.9 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
N10 C63 H63A 109.4 . . ?
N10 C63 H63B 109.4 . . ?
N10 C63 C64 111.2(3) . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C73 C68 N3 120.4(3) . . ?
C73 C68 C69 120.0(4) . . ?
C69 C68 N3 119.6(4) . . ?
N7 C84 C85 120.4(4) . . ?
N7 C84 C89 121.2(4) . . ?
C89 C84 C85 118.3(4) . . ?
C61 C60 H60 118.9 . . ?
C61 C60 C59 122.2(4) . . ?
C59 C60 H60 118.9 . . ?
C8 C13 N20 119.3(4) . . ?
C12 C13 N20 121.7(4) . . ?
C12 C13 C8 119.0(4) . . ?
N17 C25 C20 118.4(4) . . ?
C24 C25 N17 123.3(4) . . ?
C24 C25 C20 118.2(4) . . ?
O2 C74 N4 123.8(4) . . ?
O2 C74 N5 122.0(4) . . ?
N5 C74 N4 114.2(4) . . ?
C113 O19 K002 113.9(4) . . ?
C114 O19 K002 117.6(4) . . ?
C114 O19 C113 114.6(5) . . ?
O12 C42 N25 122.6(4) . . ?
O12 C42 N26 124.1(4) . . ?
N26 C42 N25 113.2(4) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.9(4) . . ?
C86 C85 H85 119.6 . . ?
C60 C61 N11 120.5(4) . . ?
C60 C61 C56 120.5(4) . . ?
C56 C61 N11 119.0(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C37 C38 C39 118.9(4) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
N21 C8 C13 117.5(4) . . ?
C9 C8 N21 123.8(4) . . ?
C9 C8 C13 118.7(4) . . ?
O36 C137 H13A 109.4 . . ?
O36 C137 H13B 109.4 . . ?
O36 C137 C136 111.1(3) . . ?
H13A C137 H13B 108.0 . . ?
C136 C137 H13A 109.4 . . ?
C136 C137 H13B 109.4 . . ?
N14 C17 C18 112.2(3) . . ?
N14 C17 H17A 109.2 . . ?
N14 C17 H17B 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N1 C65 H65A 109.0 . . ?
N1 C65 H65B 109.0 . . ?
N1 C65 C66 112.9(4) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
N2 C66 C65 111.5(3) . . ?
N2 C66 H66A 109.3 . . ?
N2 C66 H66B 109.3 . . ?
C65 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
N14 C16 H16A 109.0 . . ?
N14 C16 H16B 109.0 . . ?
N14 C16 C15 112.9(4) . . ?
H16A C16 H16B 107.8 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
O8 C7 N22 124.8(4) . . ?
O8 C7 N21 123.0(4) . . ?
N22 C7 N21 112.2(4) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 H4B 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
C3 C4 C5 114.7(4) . . ?
N12 C56 C61 120.1(4) . . ?
N12 C56 C57 122.3(4) . . ?
C61 C56 C57 117.6(4) . . ?
O33 C143 H14A 109.6 . . ?
O33 C143 H14B 109.6 . . ?
O33 C143 C142 110.4(4) . . ?
H14A C143 H14B 108.1 . . ?
C142 C143 H14A 109.6 . . ?
C142 C143 H14B 109.6 . . ?
O6 C55 N12 123.0(5) . . ?
O6 C55 N13 123.3(5) . . ?
N13 C55 N12 113.7(4) . . ?
N19 C15 C16 110.6(3) . . ?
N19 C15 H15A 109.5 . . ?
N19 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C104 O18 K3 111.4(4) . . ?
C105 O18 K3 109.4(4) . . ?
C105 O18 C104 114.5(5) . . ?
O35 C136 C137 108.4(3) . . ?
O35 C136 H13C 110.0 . . ?
O35 C136 H13D 110.0 . . ?
C137 C136 H13C 110.0 . . ?
C137 C136 H13D 110.0 . . ?
H13C C136 H13D 108.4 . . ?
N1 C81 C82 111.3(4) . . ?
N1 C64 C63 115.7(4) . . ?
N1 C64 H64A 108.4 . . ?
N1 C64 H64B 108.4 . . ?
C63 C64 H64A 108.4 . . ?
C63 C64 H64B 108.4 . . ?
H64A C64 H64B 107.4 . . ?
N8 C89 C84 116.8(4) . . ?
C88 C89 N8 123.5(4) . . ?
C88 C89 C84 119.7(5) . . ?
N5 C75 H75A 108.6 . . ?
N5 C75 H75B 108.6 . . ?
N5 C75 C76 114.8(4) . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 H75A 108.6 . . ?
C76 C75 H75B 108.6 . . ?
O35 C135 H13E 109.6 . . ?
O35 C135 H13F 109.6 . . ?
O35 C135 C134 110.3(4) . . ?
H13E C135 H13F 108.1 . . ?
C134 C135 H13E 109.6 . . ?
C134 C135 H13F 109.6 . . ?
C41 C40 H40 118.9 . . ?
C39 C40 C41 122.2(4) . . ?
C39 C40 H40 118.9 . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12A 119.3 . . ?
C73 C72 H72 120.2 . . ?
C73 C72 C71 119.6(4) . . ?
C71 C72 H72 120.2 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114.4(4) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C4 C3 C2 114.9(4) . . ?
H3A C3 H3B 107.5 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
O31 C140 H14C 110.4 . . ?
O31 C140 H14D 110.4 . . ?
O31 C140 C141 106.7(4) . . ?
H14C C140 H14D 108.6 . . ?
C141 C140 H14C 110.4 . . ?
C141 C140 H14D 110.4 . . ?
C75 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
C75 C76 C77 112.2(4) . . ?
H76A C76 H76B 107.9 . . ?
C77 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.8 . . ?
O33 C144 H14E 109.8 . . ?
O33 C144 H14F 109.8 . . ?
O33 C144 C139 109.3(4) . 2_566 ?
H14E C144 H14F 108.3 . . ?
C139 C144 H14E 109.8 2_566 . ?
C139 C144 H14F 109.8 2_566 . ?
O34 C134 C135 108.1(4) . . ?
O34 C134 H13G 110.1 . . ?
O34 C134 H13H 110.1 . . ?
C135 C134 H13G 110.1 . . ?
C135 C134 H13H 110.1 . . ?
H13G C134 H13H 108.4 . . ?
O32 C141 C140 108.1(4) . . ?
O32 C141 H14G 110.1 . . ?
O32 C141 H14H 110.1 . . ?
C140 C141 H14G 110.1 . . ?
C140 C141 H14H 110.1 . . ?
H14G C141 H14H 108.4 . . ?
N22 C6 C5 112.9(4) . . ?
N22 C6 H6A 109.0 . . ?
N22 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C26 N18 H18 118.2 . . ?
C26 N18 C27 123.7(4) . . ?
C27 N18 H18 118.2 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.1(4) . . ?
C71 C70 H70 119.4 . . ?
O31 C139 C144 107.4(4) . 2_566 ?
O31 C139 H13I 110.2 . . ?
O31 C139 H13J 110.2 . . ?
C144 C139 H13I 110.2 2_566 . ?
C144 C139 H13J 110.2 2_566 . ?
H13I C139 H13J 108.5 . . ?
N6 C82 C81 112.3(4) . . ?
N6 C82 H82A 109.1 . . ?
N6 C82 H82B 109.1 . . ?
C81 C82 H82A 109.1 . . ?
C81 C82 H82B 109.1 . . ?
H82A C82 H82B 107.9 . . ?
O32 C142 C143 108.3(4) . . ?
O32 C142 H14I 110.0 . . ?
O32 C142 H14J 110.0 . . ?
C143 C142 H14I 110.0 . . ?
C143 C142 H14J 110.0 . . ?
H14I C142 H14J 108.4 . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 H22A 120.7 . . ?
O29 C129 H12B 109.1 . . ?
O29 C129 H12C 109.1 . . ?
O29 C129 C130 112.6(5) . . ?
H12B C129 H12C 107.8 . . ?
C130 C129 H12B 109.1 . . ?
C130 C129 H12C 109.1 . . ?
C76 C77 H77A 108.8 . . ?
C76 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 C76 113.9(4) . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
O34 C133 H13K 109.8 . . ?
O34 C133 H13L 109.8 . . ?
O34 C133 C138 109.4(4) . 2_665 ?
H13K C133 H13L 108.2 . . ?
C138 C133 H13K 109.8 2_665 . ?
C138 C133 H13L 109.8 2_665 . ?
C60 C59 H59 122.2 . . ?
C58 C59 C60 115.7(5) . . ?
C58 C59 H59 122.2 . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10A 119.8 . . ?
O10 C26 N17 123.1(5) . . ?
O10 C26 N18 121.9(5) . . ?
N18 C26 N17 114.9(4) . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
O36 C138 C133 109.3(4) . 2_665 ?
O36 C138 H13M 109.8 . . ?
O36 C138 H13N 109.8 . . ?
C133 C138 H13M 109.8 2_665 . ?
C133 C138 H13N 109.8 2_665 . ?
H13M C138 H13N 108.3 . . ?
C22 C23 H23A 119.1 . . ?
C22 C23 C24 121.7(5) . . ?
C24 C23 H23A 119.1 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 H57 120.2 . . ?
O30 C130 C129 109.2(4) . . ?
O30 C130 H13O 109.8 . . ?
O30 C130 H13P 109.8 . . ?
C129 C130 H13O 109.8 . . ?
C129 C130 H13P 109.8 . . ?
H13O C130 H13P 108.3 . . ?
O26 C122 H12D 109.9 . . ?
O26 C122 H12E 109.9 . . ?
O26 C122 C121 108.9(4) . . ?
H12D C122 H12E 108.3 . . ?
C121 C122 H12D 109.9 . . ?
C121 C122 H12E 109.9 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 119.9(4) . . ?
C70 C71 H71 120.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 C1 110.8(4) . . ?
H2A C2 H2B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
O30 C131 H13Q 109.5 . . ?
O30 C131 H13R 109.5 . . ?
O30 C131 C132 110.9(5) . . ?
H13Q C131 H13R 108.0 . . ?
C132 C131 H13Q 109.5 . . ?
C132 C131 H13R 109.5 . . ?
C59 C58 H58 117.8 . . ?
C57 C58 C59 124.3(5) . . ?
C57 C58 H58 117.8 . . ?
C85 C86 H86 120.4 . . ?
C85 C86 C87 119.2(5) . . ?
C87 C86 H86 120.4 . . ?
N13 C54 H54A 109.5 . . ?
N13 C54 H54B 109.5 . . ?
N13 C54 C53 110.7(4) . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C86 C87 H87 120.1 . . ?
C88 C87 C86 119.7(5) . . ?
C88 C87 H87 120.1 . . ?
O29 C128 H12F 109.9 . . ?
O29 C128 H12G 109.9 . . ?
O29 C128 C127 109.0(4) . . ?
H12F C128 H12G 108.3 . . ?
C127 C128 H12F 109.9 . . ?
C127 C128 H12G 109.9 . . ?
C77 C78 H78A 108.7 . . ?
C77 C78 H78B 108.7 . . ?
C77 C78 C79 114.1(5) . . ?
H78A C78 H78B 107.6 . . ?
C79 C78 H78A 108.7 . . ?
C79 C78 H78B 108.7 . . ?
O25 C121 C122 108.4(5) . . ?
O25 C121 H12H 110.0 . . ?
O25 C121 H12I 110.0 . . ?
C122 C121 H12H 110.0 . . ?
C122 C121 H12I 110.0 . . ?
H12H C121 H12I 108.4 . . ?
N8 C90 N9 112.2(6) . . ?
O4 C90 N8 123.4(7) . . ?
O4 C90 N9 124.4(6) . . ?
O21 C118 H11B 110.5 . . ?
O21 C118 H11C 110.5 . . ?
O21 C118 C119 106.0(5) . . ?
H11B C118 H11C 108.7 . . ?
C119 C118 H11B 110.5 . . ?
C119 C118 H11C 110.5 . . ?
O13 C107 H10B 109.8 . . ?
O13 C107 H10C 109.8 . . ?
O13 C107 C108 109.3(5) . . ?
H10B C107 H10C 108.3 . . ?
C108 C107 H10B 109.8 . . ?
C108 C107 H10C 109.8 . . ?
O16 C101 C147 109.7(5) . . ?
O28 C127 C128 108.9(5) . . ?
O28 C127 H12J 109.9 . . ?
O28 C127 H12K 109.9 . . ?
C128 C127 H12J 109.9 . . ?
C128 C127 H12K 109.9 . . ?
H12J C127 H12K 108.3 . . ?
O25 C132 C131 106.8(5) . . ?
O25 C132 H13S 110.4 . . ?
O25 C132 H13T 110.4 . . ?
C131 C132 H13S 110.4 . . ?
C131 C132 H13T 110.4 . . ?
H13S C132 H13T 108.6 . . ?
O23 C109 H10D 109.8 . . ?
O23 C109 H10E 109.8 . . ?
H10D C109 H10E 108.2 . . ?
C120 C109 O23 109.5(5) . . ?
C120 C109 H10D 109.8 . . ?
C120 C109 H10E 109.8 . . ?
C89 C88 C87 122.1(5) . . ?
C89 C88 H88 119.0 . . ?
C87 C88 H88 119.0 . . ?
K002 C110 H11D 156.1 . . ?
K002 C110 H11E 88.1 . . ?
O23 C110 K002 46.4(2) . . ?
O23 C110 H11D 110.2 . . ?
O23 C110 H11E 110.2 . . ?
H11D C110 H11E 108.5 . . ?
C111 C110 K002 78.3(3) . . ?
C111 C110 O23 107.5(5) . . ?
C111 C110 H11D 110.2 . . ?
C111 C110 H11E 110.2 . . ?
O15 C98 H98A 110.4 . . ?
O15 C98 H98B 110.4 . . ?
O15 C98 C97 106.9(5) . . ?
H98A C98 H98B 108.6 . . ?
C97 C98 H98A 110.4 . . ?
C97 C98 H98B 110.4 . . ?
C90 N9 H9A 117.4 . . ?
C90 N9 C91 125.2(8) . . ?
C91 N9 H9A 117.4 . . ?
O17 C147 C101 106.5(5) . . ?
O21 C117 H11F 109.0 . . ?
O21 C117 H11G 109.0 . . ?
H11F C117 H11G 107.8 . . ?
C116 C117 O21 113.0(5) . . ?
C116 C117 H11F 109.0 . . ?
C116 C117 H11G 109.0 . . ?
O28 C126 H12L 109.6 . . ?
O28 C126 H12M 109.6 . . ?
O28 C126 C125 110.5(5) . . ?
H12L C126 H12M 108.1 . . ?
C125 C126 H12L 109.6 . . ?
C125 C126 H12M 109.6 . . ?
O20 C115 H11H 109.9 . . ?
O20 C115 H11I 109.9 . . ?
H11H C115 H11I 108.3 . . ?
C114 C115 O20 108.9(5) . . ?
C114 C115 H11H 109.9 . . ?
C114 C115 H11I 109.9 . . ?
O20 C116 C117 106.5(6) . . ?
O20 C116 H11J 110.4 . . ?
O20 C116 H11K 110.4 . . ?
C117 C116 H11J 110.4 . . ?
C117 C116 H11K 110.4 . . ?
H11J C116 H11K 108.6 . . ?
N26 C43 H43A 110.2 . . ?
N26 C43 H43B 110.2 . . ?
N26 C43 C44 107.6(4) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.2 . . ?
C44 C43 H43B 110.2 . . ?
K3 C100 H10F 159.0 . . ?
K3 C100 H10G 80.9 . . ?
O16 C100 K3 49.3(2) . . ?
O16 C100 H10F 109.8 . . ?
O16 C100 H10G 109.8 . . ?
O16 C100 C99 109.2(5) . . ?
H10F C100 H10G 108.3 . . ?
C99 C100 K3 83.4(3) . . ?
C99 C100 H10F 109.8 . . ?
C99 C100 H10G 109.8 . . ?
O13 C106 H10H 109.4 . . ?
O13 C106 H10I 109.4 . . ?
O13 C106 C105 111.1(5) . . ?
H10H C106 H10I 108.0 . . ?
C105 C106 H10H 109.4 . . ?
C105 C106 H10I 109.4 . . ?
C78 C79 H79A 108.8 . . ?
C78 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C80 C79 C78 113.7(5) . . ?
C80 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
O14 C97 C98 110.2(6) . . ?
O14 C97 H97A 109.6 . . ?
O14 C97 H97B 109.6 . . ?
C98 C97 H97A 109.6 . . ?
C98 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
K002 C111 H11L 154.8 . . ?
K002 C111 H11M 90.1 . . ?
O24 C111 K002 46.3(2) . . ?
O24 C111 H11L 109.6 . . ?
O24 C111 H11M 109.6 . . ?
C110 C111 K002 78.8(3) . . ?
C110 C111 O24 110.1(4) . . ?
C110 C111 H11L 109.6 . . ?
C110 C111 H11M 109.6 . . ?
H11L C111 H11M 108.2 . . ?
H28A C28 H28B 106.3 . . ?
C27 C28 H28A 106.1 . . ?
C27 C28 H28B 106.1 . . ?
C29 C28 H28A 106.1 . . ?
C29 C28 H28B 106.1 . . ?
C29 C28 C27 124.7(10) . . ?
O15 C99 C100 110.2(5) . . ?
O15 C99 H99A 109.6 . . ?
O15 C99 H99B 109.6 . . ?
C100 C99 H99A 109.6 . . ?
C100 C99 H99B 109.6 . . ?
H99A C99 H99B 108.1 . . ?
O27 C124 H12N 109.4 . . ?
O27 C124 H12O 109.4 . . ?
O27 C124 C123 111.0(5) . . ?
H12N C124 H12O 108.0 . . ?
C123 C124 H12N 109.4 . . ?
C123 C124 H12O 109.4 . . ?
O19 C113 H11N 109.8 . . ?
O19 C113 H11O 109.8 . . ?
H11N C113 H11O 108.3 . . ?
C112 C113 O19 109.3(5) . . ?
C112 C113 H11N 109.8 . . ?
C112 C113 H11O 109.8 . . ?
O27 C125 C126 108.4(6) . . ?
O27 C125 H12P 110.0 . . ?
O27 C125 H12Q 110.0 . . ?
C126 C125 H12P 110.0 . . ?
C126 C125 H12Q 110.0 . . ?
H12P C125 H12Q 108.4 . . ?
O22 C119 C118 108.1(5) . . ?
O22 C119 H11P 110.1 . . ?
O22 C119 H11Q 110.1 . . ?
C118 C119 H11P 110.1 . . ?
C118 C119 H11Q 110.1 . . ?
H11P C119 H11Q 108.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
K1 C123 H12R 89.9 . . ?
K1 C123 H12S 154.8 . . ?
O26 C123 K1 46.2(3) . . ?
O26 C123 C124 110.1(5) . . ?
O26 C123 H12R 109.6 . . ?
O26 C123 H12S 109.6 . . ?
C124 C123 K1 79.0(4) . . ?
C124 C123 H12R 109.6 . . ?
C124 C123 H12S 109.6 . . ?
H12R C123 H12S 108.2 . . ?
O14 C108 C107 110.0(6) . . ?
O14 C108 H10J 109.7 . . ?
O14 C108 H10K 109.7 . . ?
C107 C108 H10J 109.7 . . ?
C107 C108 H10K 109.7 . . ?
H10J C108 H10K 108.2 . . ?
O17 C103 H10L 110.0 . . ?
O17 C103 H10M 110.0 . . ?
O17 C103 C104 108.3(6) . . ?
H10L C103 H10M 108.4 . . ?
C104 C103 H10L 110.0 . . ?
C104 C103 H10M 110.0 . . ?
O18 C104 C103 110.5(6) . . ?
O18 C104 H10N 109.6 . . ?
O18 C104 H10O 109.6 . . ?
C103 C104 H10N 109.6 . . ?
C103 C104 H10O 109.6 . . ?
H10N C104 H10O 108.1 . . ?
O22 C120 C109 108.9(5) . . ?
O22 C120 H12T 109.9 . . ?
O22 C120 H12U 109.9 . . ?
C109 C120 H12T 109.9 . . ?
C109 C120 H12U 109.9 . . ?
H12T C120 H12U 108.3 . . ?
N18 C27 C28 112.7(6) . . ?
N18 C27 H27A 109.1 . . ?
N18 C27 H27B 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
H30A C30 H30B 109.1 . . ?
C29 C30 H30A 111.2 . . ?
C29 C30 H30B 111.2 . . ?
C31 C30 H30A 111.2 . . ?
C31 C30 H30B 111.2 . . ?
C31 C30 C29 102.9(10) . . ?
K002 C112 H11R 155.8 . . ?
K002 C112 H11S 84.9 . . ?
O24 C112 K002 45.5(3) . . ?
O24 C112 C113 106.9(5) . . ?
O24 C112 H11R 110.3 . . ?
O24 C112 H11S 110.3 . . ?
C113 C112 K002 82.0(4) . . ?
C113 C112 H11R 110.3 . . ?
C113 C112 H11S 110.3 . . ?
H11R C112 H11S 108.6 . . ?
O18 C105 C106 107.3(5) . . ?
O18 C105 H10P 110.2 . . ?
O18 C105 H10Q 110.2 . . ?
C106 C105 H10P 110.2 . . ?
C106 C105 H10Q 110.2 . . ?
H10P C105 H10Q 108.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O19 C114 C115 108.8(6) . . ?
O19 C114 H11T 109.9 . . ?
O19 C114 H11U 109.9 . . ?
C115 C114 H11T 109.9 . . ?
C115 C114 H11U 109.9 . . ?
H11T C114 H11U 108.3 . . ?
C28 C29 C30 118.5(10) . . ?
C28 C29 H29A 107.7 . . ?
C28 C29 H29B 107.7 . . ?
C30 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H46A C46 H46B 106.9 . . ?
C45 C46 H46A 107.4 . . ?
C45 C46 H46B 107.4 . . ?
C47 C46 H46A 107.4 . . ?
C47 C46 H46B 107.4 . . ?
C47 C46 C45 119.7(8) . . ?
C43 C44 H44A 111.3 . . ?
C43 C44 H44B 111.3 . . ?
C43 C44 C45 102.3(5) . . ?
H44A C44 H44B 109.2 . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C46 C45 C44 102.9(6) . . ?
C46 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
C44 C45 H45A 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
N9 C91 H91A 109.7 . . ?
N9 C91 H91B 109.7 . . ?
N9 C91 C92 109.8(7) . . ?
H91A C91 H91B 108.2 . . ?
C92 C91 H91A 109.7 . . ?
C92 C91 H91B 109.7 . . ?
C30 C31 H31A 112.2 . . ?
C30 C31 H31B 112.2 . . ?
C30 C31 C32 97.6(11) . . ?
H31A C31 H31B 109.8 . . ?
C32 C31 H31A 112.2 . . ?
C32 C31 H31B 112.2 . . ?
C91 C92 H92A 108.0 . . ?
C91 C92 H92B 108.0 . . ?
C91 C92 C93 117.2(10) . . ?
H92A C92 H92B 107.3 . . ?
C93 C92 H92A 108.0 . . ?
C93 C92 H92B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C48 C47 C46 129.9(11) . . ?
C48 C47 H47A 104.8 . . ?
C48 C47 H47B 104.8 . . ?
C46 C47 H47A 104.8 . . ?
C46 C47 H47B 104.8 . . ?
H47A C47 H47B 105.8 . . ?
H94A C94 H94B 108.3 . . ?
C95 C94 H94A 109.8 . . ?
C95 C94 H94B 109.8 . . ?
C95 C94 C93 109.3(8) . . ?
C93 C94 H94A 109.8 . . ?
C93 C94 H94B 109.8 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
C94 C95 C96 115.8(9) . . ?
C94 C95 H95A 108.3 . . ?
C94 C95 H95B 108.3 . . ?
C96 C95 H95A 108.3 . . ?
C96 C95 H95B 108.3 . . ?
H95A C95 H95B 107.4 . . ?
C92 C93 C94 111.6(9) . . ?
C92 C93 H93A 109.3 . . ?
C92 C93 H93B 109.3 . . ?
C94 C93 H93A 109.3 . . ?
C94 C93 H93B 109.3 . . ?
H93A C93 H93B 108.0 . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C52 C53 C54 115.0(6) . . ?
C52 C53 H53A 108.5 . . ?
C52 C53 H53B 108.5 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C53 C52 C51 113.5(7) . . ?
H52A C52 H52B 107.7 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
C52 C51 C50 108.1(9) . . ?
H51A C51 H51B 108.4 . . ?
C50 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C51 C50 C49 104.3(10) . . ?
H50A C50 H50B 108.9 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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
K001 O1 C67 N2 67.8(4) . . . . ?
K001 O1 C67 N3 -112.5(3) . . . . ?
K001 O33 C143 C142 -49.6(4) . . . . ?
K001 O33 C144 C139 57.1(4) . . . 2_566 ?
K001 O32 C141 C140 49.1(4) . . . . ?
K001 O32 C142 C143 -51.7(4) . . . . ?
K001 O31 C140 C141 49.3(4) . . . . ?
K001 O31 C139 C144 -39.4(5) . . . 2_566 ?
K002 O9 C19 N16 -108.9(4) . . . . ?
K002 O9 C19 N15 69.6(4) . . . . ?
K002 O3 C83 N7 -109.0(3) 1_455 . . . ?
K002 O3 C83 N6 68.9(4) 1_455 . . . ?
K002 O23 C109 C120 -48.9(5) . . . . ?
K002 O23 C110 C111 53.6(5) . . . . ?
K002 O24 C111 C110 50.5(5) . . . . ?
K002 O24 C112 C113 -59.8(6) . . . . ?
K002 O21 C118 C119 53.6(6) . . . . ?
K002 O21 C117 C116 -40.9(6) . . . . ?
K002 O20 C115 C114 49.4(5) . . . . ?
K002 O20 C116 C117 -54.6(6) . . . . ?
K002 O22 C119 C118 46.5(6) . . . . ?
K002 O22 C120 C109 -49.3(6) . . . . ?
K002 O19 C113 C112 -41.1(7) . . . . ?
K002 O19 C114 C115 53.3(7) . . . . ?
K002 C110 C111 O24 -34.6(3) . . . . ?
K003 O11 C35 N24 -111.1(3) . . . . ?
K003 O11 C35 N23 68.9(4) . . . . ?
K003 O36 C137 C136 -48.8(4) . . . . ?
K003 O36 C138 C133 56.4(5) . . . 2_665 ?
K003 O35 C136 C137 -51.5(4) . . . . ?
K003 O35 C135 C134 46.0(4) . . . . ?
K003 O34 C134 C135 46.2(4) . . . . ?
K003 O34 C133 C138 -36.9(5) . . . 2_665 ?
K1 O7 C14 N20 -110.4(3) . . . . ?
K1 O7 C14 N19 71.0(4) . . . . ?
K1 O5 C62 N10 73.5(5) . . . . ?
K1 O5 C62 N11 -105.9(4) . . . . ?
K1 O30 C130 C129 -39.2(5) . . . . ?
K1 O30 C131 C132 52.8(6) . . . . ?
K1 O29 C129 C130 -52.3(5) . . . . ?
K1 O29 C128 C127 46.5(5) . . . . ?
K1 O25 C121 C122 -49.6(5) . . . . ?
K1 O25 C132 C131 44.7(5) . . . . ?
K1 O26 C122 C121 -49.3(5) . . . . ?
K1 O26 C123 C124 50.8(6) . . . . ?
K1 O28 C127 C128 50.6(5) . . . . ?
K1 O28 C126 C125 -37.2(6) . . . . ?
K1 O27 C124 C123 44.9(6) . . . . ?
K1 O27 C125 C126 -55.4(6) . . . . ?
K3 O6 C55 N12 -137.3(6) . . . . ?
K3 O6 C55 N13 43.8(10) . . . . ?
K3 O15 C98 C97 48.1(7) . . . . ?
K3 O15 C99 C100 -25.1(7) . . . . ?
K3 O16 C101 C147 56.9(5) . . . . ?
K3 O16 C100 C99 -62.7(4) . . . . ?
K3 O14 C97 C98 48.5(5) . . . . ?
K3 O14 C108 C107 -49.5(5) . . . . ?
K3 O17 C147 C101 40.0(6) . . . . ?
K3 O17 C103 C104 -42.9(6) . . . . ?
K3 O13 C107 C108 -42.8(6) . . . . ?
K3 O13 C106 C105 30.9(6) . . . . ?
K3 O18 C104 C103 -53.3(6) . . . . ?
K3 O18 C105 C106 62.5(6) . . . . ?
K3 C100 C99 O15 17.1(5) . . . . ?
O33 C143 C142 O32 69.9(5) . . . . ?
N24 C36 C41 N25 1.7(5) . . . . ?
N24 C36 C41 C40 -179.3(3) . . . . ?
N24 C36 C37 C38 177.8(3) . . . . ?
O36 C137 C136 O35 69.5(5) . . . . ?
O35 C135 C134 O34 -60.2(5) . . . . ?
O31 C140 C141 O32 -63.5(5) . . . . ?
O3 C83 N6 C82 6.6(7) . . . . ?
N20 C13 C8 N21 1.9(5) . . . . ?
N20 C13 C8 C9 -178.7(4) . . . . ?
N20 C13 C12 C11 178.7(4) . . . . ?
N23 C34 C33 N14 60.2(4) . . . . ?
N16 C20 C21 C22 179.9(4) . . . . ?
N16 C20 C25 N17 2.2(6) . . . . ?
N16 C20 C25 C24 179.8(4) . . . . ?
O30 C131 C132 O25 -64.8(6) . . . . ?
N25 C41 C40 C39 179.3(4) . . . . ?
N3 C68 C69 C70 178.9(4) . . . . ?
N4 C73 C68 N3 2.2(6) . . . . ?
N4 C73 C68 C69 -176.0(4) . . . . ?
N4 C73 C72 C71 177.5(4) . . . . ?
N7 C83 N6 C82 -175.3(4) . . . . ?
N7 C84 C85 C86 179.2(5) . . . . ?
N7 C84 C89 N8 2.7(6) . . . . ?
N7 C84 C89 C88 -178.3(5) . . . . ?
N14 C16 C15 N19 65.0(5) . . . . ?
C14 N20 C13 C8 134.7(4) . . . . ?
C14 N20 C13 C12 -48.5(5) . . . . ?
C14 N19 C15 C16 145.0(4) . . . . ?
N15 C18 C17 N14 62.4(5) . . . . ?
O29 C129 C130 O30 61.9(6) . . . . ?
O29 C128 C127 O28 -65.0(6) . . . . ?
O23 C109 C120 O22 66.5(6) . . . . ?
O23 C110 C111 K002 -36.6(3) . . . . ?
O23 C110 C111 O24 -71.2(5) . . . . ?
N10 C63 C64 N1 60.3(5) . . . . ?
N11 C61 C56 N12 1.4(6) . . . . ?
N11 C61 C56 C57 179.4(4) . . . . ?
C35 N24 C36 C41 140.3(3) . . . . ?
C35 N24 C36 C37 -42.4(5) . . . . ?
C35 N23 C34 C33 153.1(3) . . . . ?
N5 C75 C76 C77 -180.0(4) . . . . ?
O26 C122 C121 O25 65.9(5) . . . . ?
N12 C56 C57 C58 176.6(4) . . . . ?
N21 C8 C9 C10 177.8(4) . . . . ?
C83 N7 C84 C85 -47.9(6) . . . . ?
C83 N7 C84 C89 133.7(4) . . . . ?
C83 N6 C82 C81 141.7(4) . . . . ?
O21 C118 C119 O22 -65.6(7) . . . . ?
O21 C117 C116 O20 62.8(6) . . . . ?
N17 C25 C24 C23 177.5(5) . . . . ?
O15 C98 C97 O14 -63.4(7) . . . . ?
N1 C65 C66 N2 60.7(5) . . . . ?
N1 C81 C82 N6 64.1(5) . . . . ?
O20 C115 C114 O19 -68.6(7) . . . . ?
C19 N16 C20 C21 -47.0(6) . . . . ?
C19 N16 C20 C25 135.4(4) . . . . ?
C19 N15 C18 C17 144.2(4) . . . . ?
C36 N24 C35 O11 -7.6(5) . . . . ?
C36 N24 C35 N23 172.5(3) . . . . ?
C36 C41 C40 C39 0.3(6) . . . . ?
C36 C37 C38 C39 2.7(6) . . . . ?
O16 C101 C147 O17 -63.4(6) . . . . ?
O16 C100 C99 O15 59.9(7) . . . . ?
O28 C126 C125 O27 61.3(7) . . . . ?
O27 C124 C123 K1 -31.4(4) . . . . ?
O27 C124 C123 O26 -66.1(7) . . . . ?
C73 N4 C74 O2 1.4(7) . . . . ?
C73 N4 C74 N5 -178.3(4) . . . . ?
C73 C68 C69 C70 -2.9(6) . . . . ?
C73 C72 C71 C70 -0.3(8) . . . . ?
C34 N23 C35 O11 0.5(5) . . . . ?
C34 N23 C35 N24 -179.5(3) . . . . ?
N13 C54 C53 C52 178.0(7) . . . . ?
N26 C43 C44 C45 176.7(6) . . . . ?
C41 N25 C42 O12 0.9(7) . . . . ?
C41 N25 C42 N26 -179.9(4) . . . . ?
C41 C36 C37 C38 -4.9(6) . . . . ?
O17 C103 C104 O18 64.2(7) . . . . ?
C67 N2 C66 C65 151.5(4) . . . . ?
C67 N3 C68 C73 137.6(4) . . . . ?
C67 N3 C68 C69 -44.2(5) . . . . ?
C62 N10 C63 C64 146.8(4) . . . . ?
C62 N11 C61 C60 -47.8(6) . . . . ?
C62 N11 C61 C56 135.2(4) . . . . ?
C20 N16 C19 O9 -6.6(6) . . . . ?
C20 N16 C19 N15 174.7(3) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C20 C25 C24 C23 0.1(7) . . . . ?
C37 C36 C41 N25 -175.6(3) . . . . ?
C37 C36 C41 C40 3.4(5) . . . . ?
C21 C20 C25 N17 -175.4(4) . . . . ?
C21 C20 C25 C24 2.1(6) . . . . ?
C21 C22 C23 C24 1.8(8) . . . . ?
O13 C107 C108 O14 61.1(6) . . . . ?
O13 C106 C105 O18 -63.2(7) . . . . ?
N8 C89 C88 C87 177.7(5) . . . . ?
N8 C90 N9 C91 172.3(7) . . . . ?
C33 N14 C17 C18 -164.8(3) . . . . ?
C33 N14 C16 C15 77.1(4) . . . . ?
C18 N15 C19 O9 -0.6(6) . . . . ?
C18 N15 C19 N16 178.1(3) . . . . ?
C63 N10 C62 O5 -0.1(6) . . . . ?
C63 N10 C62 N11 179.3(4) . . . . ?
C68 N3 C67 O1 -6.1(6) . . . . ?
C68 N3 C67 N2 173.6(3) . . . . ?
C68 C73 C72 C71 -1.4(7) . . . . ?
C68 C69 C70 C71 1.3(7) . . . . ?
C84 N7 C83 O3 -9.4(6) . . . . ?
C84 N7 C83 N6 172.4(4) . . . . ?
C84 C85 C86 C87 -0.6(8) . . . . ?
C84 C89 C88 C87 -1.2(9) . . . . ?
C60 C61 C56 N12 -175.5(4) . . . . ?
C60 C61 C56 C57 2.5(6) . . . . ?
C60 C59 C58 C57 0.7(7) . . . . ?
C13 N20 C14 O7 -7.4(6) . . . . ?
C13 N20 C14 N19 171.3(3) . . . . ?
C13 C8 C9 C10 -1.7(7) . . . . ?
C13 C12 C11 C10 1.5(7) . . . . ?
C25 N17 C26 O10 0.9(9) . . . . ?
C25 N17 C26 N18 -177.8(5) . . . . ?
C25 C20 C21 C22 -2.5(6) . . . . ?
C74 N4 C73 C68 -152.2(4) . . . . ?
C74 N4 C73 C72 28.9(7) . . . . ?
C74 N5 C75 C76 87.8(5) . . . . ?
O19 C113 C112 K002 28.3(5) . . . . ?
O19 C113 C112 O24 66.8(7) . . . . ?
C42 N25 C41 C36 -154.0(4) . . . . ?
C42 N25 C41 C40 27.1(6) . . . . ?
C42 N26 C43 C44 87.3(7) . . . . ?
C85 C84 C89 N8 -175.8(4) . . . . ?
C85 C84 C89 C88 3.2(7) . . . . ?
C85 C86 C87 C88 2.7(9) . . . . ?
C61 N11 C62 O5 -6.3(7) . . . . ?
C61 N11 C62 N10 174.2(4) . . . . ?
C61 C60 C59 C58 0.5(6) . . . . ?
C61 C56 C57 C58 -1.3(6) . . . . ?
C38 C39 C40 C41 -2.5(7) . . . . ?
C8 N21 C7 O8 10.4(7) . . . . ?
C8 N21 C7 N22 -171.2(4) . . . . ?
C8 C13 C12 C11 -4.5(6) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C137 O36 C138 C133 -179.3(4) . . . 2_665 ?
C17 N14 C33 C34 73.5(4) . . . . ?
C17 N14 C16 C15 -162.7(3) . . . . ?
C65 N1 C81 C82 77.9(4) . . . . ?
C65 N1 C64 C63 -164.8(3) . . . . ?
C69 C70 C71 C72 0.3(8) . . . . ?
C66 N2 C67 O1 0.0(6) . . . . ?
C66 N2 C67 N3 -179.7(4) . . . . ?
C16 N14 C33 C34 -165.6(3) . . . . ?
C16 N14 C17 C18 75.0(4) . . . . ?
C7 N22 C6 C5 97.0(5) . . . . ?
C7 N21 C8 C13 -167.3(4) . . . . ?
C7 N21 C8 C9 13.3(6) . . . . ?
C4 C5 C6 N22 66.8(6) . . . . ?
C4 C3 C2 C1 178.0(6) . . . . ?
C56 N12 C55 O6 3.2(7) . . . . ?
C56 N12 C55 N13 -177.8(4) . . . . ?
C56 C57 C58 C59 -0.3(7) . . . . ?
C143 O33 C144 C139 -179.3(4) . . . 2_566 ?
C55 N12 C56 C61 -157.2(4) . . . . ?
C55 N12 C56 C57 24.9(7) . . . . ?
C55 N13 C54 C53 86.9(7) . . . . ?
C15 N19 C14 O7 1.3(6) . . . . ?
C15 N19 C14 N20 -177.4(4) . . . . ?
C136 O35 C135 C134 178.3(4) . . . . ?
C81 N1 C65 C66 -166.4(3) . . . . ?
C81 N1 C64 C63 74.9(4) . . . . ?
C64 N1 C65 C66 73.0(4) . . . . ?
C64 N1 C81 C82 -160.6(4) . . . . ?
C89 N8 C90 O4 8.1(10) . . . . ?
C89 N8 C90 N9 -172.5(5) . . . . ?
C89 C84 C85 C86 -2.3(7) . . . . ?
C75 N5 C74 O2 1.3(7) . . . . ?
C75 N5 C74 N4 -179.0(4) . . . . ?
C75 C76 C77 C78 174.9(4) . . . . ?
C135 O35 C136 C137 174.7(4) . . . . ?
C40 C39 C38 C37 1.1(7) . . . . ?
C12 C13 C8 N21 -175.0(4) . . . . ?
C12 C13 C8 C9 4.5(6) . . . . ?
C72 C73 C68 N3 -178.9(4) . . . . ?
C72 C73 C68 C69 2.9(6) . . . . ?
C5 C4 C3 C2 -71.7(6) . . . . ?
C3 C4 C5 C6 -177.5(4) . . . . ?
C140 O31 C139 C144 -179.8(4) . . . 2_566 ?
C76 C77 C78 C79 -177.9(5) . . . . ?
C9 C10 C11 C12 1.4(8) . . . . ?
C144 O33 C143 C142 -175.3(4) . . . . ?
C134 O34 C133 C138 179.5(4) . . . 2_665 ?
C141 O32 C142 C143 173.9(4) . . . . ?
C6 N22 C7 O8 -0.7(7) . . . . ?
C6 N22 C7 N21 -179.1(4) . . . . ?
C139 O31 C140 C141 -169.2(4) . . . . ?
C142 O32 C141 C140 -178.1(4) . . . . ?
C22 C23 C24 C25 -2.2(8) . . . . ?
C129 O29 C128 C127 179.8(5) . . . . ?
C77 C78 C79 C80 172.6(6) . . . . ?
C133 O34 C134 C135 -169.5(4) . . . . ?
C59 C60 C61 N11 -179.0(4) . . . . ?
C59 C60 C61 C56 -2.1(6) . . . . ?
C26 N17 C25 C20 -156.0(5) . . . . ?
C26 N17 C25 C24 26.6(8) . . . . ?
C26 N18 C27 C28 84.9(8) . . . . ?
C138 O36 C137 C136 -174.7(4) . . . . ?
O4 C90 N9 C91 -8.3(12) . . . . ?
C130 O30 C131 C132 -172.9(5) . . . . ?
C122 O26 C123 K1 129.2(4) . . . . ?
C122 O26 C123 C124 -180.0(5) . . . . ?
C131 O30 C130 C129 -173.3(5) . . . . ?
C86 C87 C88 C89 -1.8(10) . . . . ?
C54 N13 C55 O6 5.9(7) . . . . ?
C54 N13 C55 N12 -173.1(4) . . . . ?
C54 C53 C52 C51 -179.9(8) . . . . ?
C128 O29 C129 C130 176.2(5) . . . . ?
C121 O25 C132 C131 -177.8(4) . . . . ?
C90 N8 C89 C84 -165.8(5) . . . . ?
C90 N8 C89 C88 15.2(8) . . . . ?
C90 N9 C91 C92 106.1(11) . . . . ?
C118 O21 C117 C116 -174.5(5) . . . . ?
C107 O13 C106 C105 170.7(5) . . . . ?
C101 O16 C100 K3 -125.0(4) . . . . ?
C101 O16 C100 C99 172.3(4) . . . . ?
C127 O28 C126 C125 -175.8(5) . . . . ?
C132 O25 C121 C122 172.1(4) . . . . ?
C109 O23 C110 K002 125.7(4) . . . . ?
C109 O23 C110 C111 179.2(4) . . . . ?
C110 O23 C109 C120 -174.4(4) . . . . ?
C98 O15 C99 C100 -165.8(6) . . . . ?
N9 C91 C92 C93 62.0(15) . . . . ?
C147 O17 C103 C104 171.1(5) . . . . ?
C117 O21 C118 C119 -174.8(5) . . . . ?
C126 O28 C127 C128 -172.0(4) . . . . ?
C115 O20 C116 C117 178.0(4) . . . . ?
C116 O20 C115 C114 -177.5(6) . . . . ?
C43 N26 C42 N25 -178.3(4) . . . . ?
C43 N26 C42 O12 0.9(7) . . . . ?
C43 C44 C45 C46 176.8(7) . . . . ?
C100 O16 C101 C147 179.8(4) . . . . ?
C106 O13 C107 C108 177.3(5) . . . . ?
C97 O14 C108 C107 177.4(5) . . . . ?
C111 O24 C112 K002 -125.7(4) . . . . ?
C111 O24 C112 C113 174.5(5) . . . . ?
C99 O15 C98 C97 -170.8(6) . . . . ?
C124 O27 C125 C126 176.8(5) . . . . ?
C113 O19 C114 C115 -168.7(6) . . . . ?
C125 O27 C124 C123 174.9(5) . . . . ?
C119 O22 C120 C109 172.9(5) . . . . ?
C123 O26 C122 C121 -177.7(5) . . . . ?
C108 O14 C97 C98 -178.7(5) . . . . ?
C103 O17 C147 C101 -174.4(5) . . . . ?
C104 O18 C105 C106 -171.6(6) . . . . ?
C120 O22 C119 C118 -176.3(5) . . . . ?
C27 N18 C26 N17 -174.9(6) . . . . ?
C27 N18 C26 O10 6.3(10) . . . . ?
C27 C28 C29 C30 165.3(8) . . . . ?
C112 O24 C111 K002 126.8(5) . . . . ?
C112 O24 C111 C110 177.3(5) . . . . ?
C105 O18 C104 C103 -178.2(6) . . . . ?
C114 O19 C113 C112 179.4(6) . . . . ?
C29 C28 C27 N18 173.2(9) . . . . ?
C29 C30 C31 C32 167.2(8) . . . . ?
C45 C46 C47 C48 177.9(13) . . . . ?
C91 C92 C93 C94 -167.2(9) . . . . ?
C31 C30 C29 C28 -173.7(11) . . . . ?
C47 C46 C45 C44 -168.5(9) . . . . ?
C95 C94 C93 C92 -64.6(12) . . . . ?
C93 C94 C95 C96 -179.9(10) . . . . ?
C53 C52 C51 C50 -69.6(13) . . . . ?
C52 C51 C50 C49 -155.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.000 0.500 903 165 ' '
2 0.500 0.000 1.000 621 115 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_01
_database_code_depnum_ccdc_archive 'CCDC 2206150'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'hexyl substituted hexaurea and chloride complex'
_chemical_formula_moiety         'C63 H81 K N13 O12, Cl, 2(C2 H3 N)'
_chemical_formula_sum            'C67 H87 Cl K N15 O12'
_chemical_formula_weight         1369.06
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8072(8)
_cell_length_b                   17.1399(10)
_cell_length_c                   17.1959(11)
_cell_angle_alpha                96.900(2)
_cell_angle_beta                 110.197(2)
_cell_angle_gamma                101.987(2)
_cell_volume                     3653.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.8229.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50298
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8343
_reflns_number_total             13500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         13500
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.1031
_refine_ls_restrained_S_all      1.569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3138
_refine_ls_wR_factor_ref         0.3813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C02D-C02H
 1.1 with sigma of 0.01
 N14-C02H
 1.4 with sigma of 0.01
 C47-H47 = K1-C63
 3.7 with sigma of 0.02
 C66-N15
 2.6 with sigma of 0.02
3. Restrained planarity
 C48, C47, C46, C45, C50, C49
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C02H) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N14) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02D) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02D) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(N15)
\\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C35(H35A,H35B), C18(H18A,H18B), C1(H1A,H1B), C19(H19A,H19B),
 C2(H2A,H2B), C57(H57A,H57B), C59(H59A,H59B), C58(H58A,H58B), C61(H61A,H61B),
 C53(H53A,H53B), C60(H60A,H60B), C52(H52A,H52B), C62(H62A,H62B), C56(H56A,H56B),
  C63(H63A,H63B), C55(H55A,H55B), C54(H54A,H54B)
5.b Aromatic/amide H refined with riding coordinates:
 N8(H8), N7(H7), N10(H10), N13(H13), N11(H11), N6(H6), N12(H12), C29(H29),
 N5(H5), N2(H2), N1(H1), C30(H30), C25(H25), C33(H33), N3(H3), C22(H22),
 C39(H39), C42(H42), C41(H41), C23(H23), C24(H24), C32(H32), C40(H40), C5(H5A),
 C6(H6A), N4(H4), C7(H7A), C8(H8A), C50(H50), C12(H12A), C13(H13A), C16(H16),
 C17(H17), C46(H46), C49(H49), C47(H47)
5.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C15(H15A,H15B,H15C), C02D(H02A,H02B,H02C), C51(H51A,H51B,
 H51C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.96690(9) 0.79059(7) 0.78597(7) 0.0531(4) Uani 1 1 d D . . . .
Cl1 Cl 0.31517(9) 0.51260(7) 0.59119(10) 0.0622(4) Uani 1 1 d . . . . .
O5 O 0.0014(2) 0.35652(18) 0.6461(2) 0.0459(8) Uani 1 1 d . . . . .
O3 O 0.2290(2) 0.74003(16) 0.44153(19) 0.0395(7) Uani 1 1 d . . . . .
O6 O -0.0126(2) 0.06397(17) 0.5759(2) 0.0432(7) Uani 1 1 d . . . . .
N8 N -0.1575(3) 0.11647(19) 0.5390(2) 0.0339(8) Uani 1 1 d . . . . .
H8 H -0.175977 0.162189 0.545725 0.041 Uiso 1 1 calc R U . . .
O4 O 0.1114(3) 0.5778(3) 0.1348(2) 0.0606(10) Uani 1 1 d . . . . .
N7 N 0.0099(3) 0.20097(19) 0.6114(2) 0.0358(8) Uani 1 1 d . . . . .
H7 H -0.022504 0.239983 0.601826 0.043 Uiso 1 1 calc R U . . .
N10 N 0.2651(3) 0.6159(2) 0.4423(2) 0.0420(9) Uani 1 1 d . . . . .
H10 H 0.249927 0.569204 0.457672 0.050 Uiso 1 1 calc R U . . .
N13 N 0.2086(3) 0.6694(2) 0.5419(3) 0.0431(9) Uani 1 1 d . . . . .
H13 H 0.208727 0.622705 0.558357 0.052 Uiso 1 1 calc R U . . .
O2 O 0.8555(3) 0.8561(2) 0.8587(2) 0.0600(9) Uani 1 1 d . . . . .
N11 N 0.1672(3) 0.6396(2) 0.2742(3) 0.0503(10) Uani 1 1 d . . . . .
H11 H 0.148481 0.668257 0.309882 0.060 Uiso 1 1 calc R U . . .
N6 N 0.1480(3) 0.3557(2) 0.6144(3) 0.0442(9) Uani 1 1 d . . . . .
H6 H 0.175627 0.368435 0.577075 0.053 Uiso 1 1 calc R U . . .
C28 C -0.2414(3) 0.0463(2) 0.4916(3) 0.0336(9) Uani 1 1 d . . . . .
N9 N 0.1405(3) 0.6408(2) 0.6808(3) 0.0540(11) Uani 1 1 d . . . . .
C27 C -0.0506(3) 0.1217(2) 0.5757(2) 0.0317(9) Uani 1 1 d . . . . .
N12 N -0.0091(3) 0.6079(3) 0.1891(3) 0.0547(11) Uani 1 1 d . . . . .
H12 H -0.012243 0.638343 0.232716 0.066 Uiso 1 1 calc R U . . .
O1 O 0.4590(4) 0.7764(3) 0.8167(3) 0.0798(13) Uani 1 1 d . . . . .
C38 C 0.3196(3) 0.6205(2) 0.3856(3) 0.0412(10) Uani 1 1 d . . . . .
C36 C 0.1805(4) 0.7316(3) 0.5886(3) 0.0444(11) Uani 1 1 d . . . . .
H36A H 0.151283 0.767475 0.550904 0.053 Uiso 1 1 calc R U . . .
H36B H 0.245545 0.765495 0.636487 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1855(3) 0.2989(3) 0.6634(3) 0.0374(9) Uani 1 1 d . . . . .
C43 C 0.2718(3) 0.6318(3) 0.3031(3) 0.0430(11) Uani 1 1 d . . . . .
C29 C -0.2256(3) -0.0255(2) 0.4565(3) 0.0386(10) Uani 1 1 d . . . . .
H29 H -0.155318 -0.029698 0.464840 0.046 Uiso 1 1 calc R U . . .
C26 C 0.1197(3) 0.2238(2) 0.6619(2) 0.0327(9) Uani 1 1 d . . . . .
N5 N 0.0769(3) 0.4645(3) 0.6039(4) 0.0800(18) Uani 1 1 d . . . . .
H5 H 0.127704 0.485932 0.586881 0.096 Uiso 1 1 calc R U . . .
C20 C 0.0712(3) 0.3913(3) 0.6225(3) 0.0474(12) Uani 1 1 d . . . . .
N2 N 0.4917(3) 0.6990(3) 0.7167(3) 0.0613(12) Uani 1 1 d . . . . .
H2 H 0.491846 0.649081 0.697522 0.074 Uiso 1 1 calc R U . . .
O10 O 0.9966(5) 0.8739(4) 0.6641(4) 0.1026(19) Uani 1 1 d . . . . .
C44 C 0.0908(4) 0.6054(3) 0.1933(3) 0.0450(11) Uani 1 1 d . . . . .
C37 C 0.2345(3) 0.6803(2) 0.4748(3) 0.0361(9) Uani 1 1 d . . . . .
N1 N 0.3684(4) 0.6432(3) 0.7678(4) 0.0726(14) Uani 1 1 d . . . . .
H1 H 0.365737 0.595205 0.741139 0.087 Uiso 1 1 calc R U . . .
C30 C -0.3137(4) -0.0902(3) 0.4095(3) 0.0445(11) Uani 1 1 d . . . . .
H30 H -0.302440 -0.139212 0.386424 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1661(4) 0.1753(3) 0.7154(3) 0.0422(10) Uani 1 1 d . . . . .
H25 H 0.122403 0.125232 0.716964 0.051 Uiso 1 1 calc R U . . .
C33 C -0.3456(4) 0.0504(3) 0.4775(3) 0.0443(11) Uani 1 1 d . . . . .
H33 H -0.357556 0.098873 0.501107 0.053 Uiso 1 1 calc R U . . .
O11 O 0.8392(4) 0.7276(4) 0.6064(3) 0.109(2) Uani 1 1 d . . . . .
N3 N 0.6769(4) 0.8225(3) 0.8346(3) 0.0669(13) Uani 1 1 d . . . . .
H3 H 0.629622 0.808933 0.857630 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2940(3) 0.3203(3) 0.7145(3) 0.0444(11) Uani 1 1 d . . . . .
H22 H 0.338176 0.371048 0.715102 0.053 Uiso 1 1 calc R U . . .
C35 C 0.0984(4) 0.6929(3) 0.6220(3) 0.0442(11) Uani 1 1 d . . . . .
H35A H 0.078470 0.736202 0.651806 0.053 Uiso 1 1 calc R U . . .
H35B H 0.033081 0.659594 0.573924 0.053 Uiso 1 1 calc R U . . .
C39 C 0.4200(4) 0.6058(3) 0.4122(4) 0.0491(12) Uani 1 1 d . . . . .
H39 H 0.452186 0.598607 0.468470 0.059 Uiso 1 1 calc R U . . .
C42 C 0.3299(4) 0.6312(3) 0.2506(3) 0.0511(12) Uani 1 1 d . . . . .
H42 H 0.300788 0.642032 0.195560 0.061 Uiso 1 1 calc R U . . .
C41 C 0.4277(4) 0.6152(3) 0.2773(4) 0.0564(13) Uani 1 1 d . . . . .
H41 H 0.464665 0.613444 0.239937 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3392(3) 0.2700(3) 0.7643(3) 0.0471(11) Uani 1 1 d . . . . .
H23 H 0.413938 0.284411 0.796930 0.057 Uiso 1 1 calc R U . . .
C31 C -0.4175(4) -0.0867(3) 0.3947(3) 0.0474(11) Uani 1 1 d . . . . .
C24 C 0.2729(4) 0.1979(3) 0.7656(3) 0.0490(11) Uani 1 1 d . . . . .
H24 H 0.301904 0.163674 0.801673 0.059 Uiso 1 1 calc R U . . .
C32 C -0.4314(4) -0.0151(3) 0.4297(3) 0.0505(12) Uani 1 1 d . . . . .
H32 H -0.501894 -0.010955 0.420585 0.061 Uiso 1 1 calc R U . . .
O12 O 0.8118(5) 0.6451(3) 0.7314(5) 0.112(2) Uani 1 1 d . . . . .
C40 C 0.4738(4) 0.6015(3) 0.3579(4) 0.0547(13) Uani 1 1 d . . . . .
H40 H 0.541162 0.589324 0.375711 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5075(4) 0.7697(4) 0.6063(3) 0.0570(13) Uani 1 1 d . . . . .
H5A H 0.445035 0.729651 0.567998 0.068 Uiso 1 1 calc R U . . .
C6 C 0.5564(4) 0.8295(4) 0.5761(3) 0.0601(14) Uani 1 1 d . . . . .
H6A H 0.528508 0.830569 0.517500 0.072 Uiso 1 1 calc R U . . .
C45 C -0.1066(4) 0.5674(4) 0.1235(3) 0.0567(14) Uani 1 1 d . . . . .
N4 N 0.7999(4) 0.8417(4) 0.9677(3) 0.0857(18) Uani 1 1 d . . . . .
H4 H 0.743111 0.835071 0.981091 0.103 Uiso 1 1 calc R U . . .
O8 O 1.1450(5) 0.8139(4) 0.9355(3) 0.1116(18) Uani 1 1 d . . . . .
O9 O 1.1694(5) 0.9060(3) 0.8187(5) 0.125(2) Uani 1 1 d . . . . .
C7 C 0.6472(5) 0.8888(3) 0.6315(4) 0.0605(14) Uani 1 1 d . . . . .
H7A H 0.681621 0.930867 0.611109 0.073 Uiso 1 1 calc R U . . .
C10 C 0.7833(5) 0.8405(3) 0.8856(3) 0.0569(13) Uani 1 1 d . . . . .
O7 O 0.9887(6) 0.6685(3) 0.8837(4) 0.111(2) Uani 1 1 d . . . . .
C8 C 0.6873(5) 0.8864(3) 0.7164(3) 0.0581(13) Uani 1 1 d . . . . .
H8A H 0.749054 0.927373 0.754233 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5458(4) 0.7654(3) 0.6911(3) 0.0519(12) Uani 1 1 d . . . . .
C9 C 0.6381(4) 0.8244(3) 0.7474(3) 0.0527(12) Uani 1 1 d . . . . .
C3 C 0.4404(5) 0.7106(5) 0.7692(4) 0.0681(16) Uani 1 1 d . . . . .
C34 C -0.5125(4) -0.1587(4) 0.3414(4) 0.0708(16) Uani 1 1 d . . . . .
H34A H -0.523366 -0.162929 0.281499 0.106 Uiso 1 1 calc R U . . .
H34B H -0.576958 -0.150742 0.349491 0.106 Uiso 1 1 calc R U . . .
H34C H -0.498559 -0.208980 0.358884 0.106 Uiso 1 1 calc R U . . .
C11 C 0.9003(5) 0.8527(4) 1.0348(3) 0.0636(15) Uani 1 1 d . . . . .
C50 C -0.1201(4) 0.5097(4) 0.0548(3) 0.0640(15) Uani 1 1 d . . . . .
H50 H -0.058605 0.500049 0.046715 0.077 Uiso 1 1 calc R U . . .
C64 C 1.0911(5) 0.8697(4) 1.1717(4) 0.0714(16) Uani 1 1 d . . . . .
C18 C 0.0514(4) 0.5802(4) 0.6858(5) 0.080(2) Uani 1 1 d . . . . .
H18A H -0.003727 0.607360 0.690305 0.096 Uiso 1 1 calc R U . . .
H18B H 0.078159 0.558679 0.737826 0.096 Uiso 1 1 calc R U . . .
C12 C 0.9959(5) 0.8999(4) 1.0371(4) 0.0734(17) Uani 1 1 d . . . . .
H12A H 0.996993 0.926975 0.992255 0.088 Uiso 1 1 calc R U . . .
C1 C 0.2116(4) 0.6908(4) 0.7662(4) 0.0616(14) Uani 1 1 d . . . . .
H1A H 0.168082 0.699172 0.800094 0.074 Uiso 1 1 calc R U . . .
H1B H 0.247466 0.744929 0.760488 0.074 Uiso 1 1 calc R U . . .
C13 C 1.0901(5) 0.9075(4) 1.1051(4) 0.0759(18) Uani 1 1 d . . . . .
H13A H 1.155540 0.939523 1.105819 0.091 Uiso 1 1 calc R U . . .
C16 C 0.9947(5) 0.8211(5) 1.1663(4) 0.0759(18) Uani 1 1 d . . . . .
H16 H 0.993359 0.793638 1.210887 0.091 Uiso 1 1 calc R U . . .
C19 C 0.0011(5) 0.5108(4) 0.6108(6) 0.099(3) Uani 1 1 d . . . . .
H19A H -0.061082 0.474012 0.615680 0.119 Uiso 1 1 calc R U . . .
H19B H -0.025320 0.532216 0.558697 0.119 Uiso 1 1 calc R U . . .
C17 C 0.9026(5) 0.8115(5) 1.0998(4) 0.0800(19) Uani 1 1 d . . . . .
H17 H 0.838362 0.775995 1.097372 0.096 Uiso 1 1 calc R U . . .
C2 C 0.2943(5) 0.6501(5) 0.8109(5) 0.084(2) Uani 1 1 d . . . . .
H2A H 0.335509 0.681784 0.869606 0.101 Uiso 1 1 calc R U . . .
H2B H 0.258178 0.594927 0.814041 0.101 Uiso 1 1 calc R U . . .
C46 C -0.1951(5) 0.5764(6) 0.1351(4) 0.106(3) Uani 1 1 d . . . . .
H46 H -0.190716 0.618761 0.178244 0.127 Uiso 1 1 calc R U . . .
C57 C 1.1018(9) 0.9343(6) 0.6875(9) 0.133(4) Uani 1 1 d . . . . .
H57A H 1.150611 0.907705 0.670448 0.160 Uiso 1 1 calc R U . . .
H57B H 1.091702 0.979181 0.656745 0.160 Uiso 1 1 calc R U . . .
C59 C 0.8374(8) 0.7960(6) 0.5623(5) 0.105(3) Uani 1 1 d . . . . .
H59A H 0.800581 0.774359 0.500443 0.126 Uiso 1 1 calc R U . . .
H59B H 0.796034 0.830336 0.579953 0.126 Uiso 1 1 calc R U . . .
C58 C 0.9441(9) 0.8458(7) 0.5802(6) 0.119(4) Uani 1 1 d . . . . .
H58A H 0.983834 0.812967 0.558268 0.143 Uiso 1 1 calc R U . . .
H58B H 0.939459 0.892248 0.551272 0.143 Uiso 1 1 calc R U . . .
C15 C 1.1952(6) 0.8773(5) 1.2451(5) 0.108(3) Uani 1 1 d . . . . .
H15A H 1.255698 0.895507 1.228312 0.162 Uiso 1 1 calc R U . . .
H15B H 1.195372 0.824158 1.260721 0.162 Uiso 1 1 calc R U . . .
H15C H 1.201527 0.917098 1.293802 0.162 Uiso 1 1 calc R U . . .
C49 C -0.2174(5) 0.4669(7) -0.0010(4) 0.127(4) Uani 1 1 d . . . . .
H49 H -0.222295 0.438262 -0.053621 0.152 Uiso 1 1 calc R U . . .
C61 C 0.7507(6) 0.6140(5) 0.6407(6) 0.108(3) Uani 1 1 d . . . . .
H61A H 0.678496 0.580494 0.631591 0.130 Uiso 1 1 calc R U . . .
H61B H 0.787002 0.578691 0.617693 0.130 Uiso 1 1 calc R U . . .
C53 C 1.1529(10) 0.7485(7) 0.9804(5) 0.131(4) Uani 1 1 d . . . . .
H53A H 1.195433 0.771105 1.041499 0.157 Uiso 1 1 calc R U . . .
H53B H 1.189890 0.712629 0.959044 0.157 Uiso 1 1 calc R U . . .
C60 C 0.7401(7) 0.6833(7) 0.5941(7) 0.143(5) Uani 1 1 d . . . . .
H60A H 0.698245 0.661242 0.532787 0.172 Uiso 1 1 calc R U . . .
H60B H 0.702219 0.718145 0.615719 0.172 Uiso 1 1 calc R U . . .
C52 C 1.0426(11) 0.7000(7) 0.9682(6) 0.127(4) Uani 1 1 d . . . . .
H52A H 1.047451 0.655580 0.999974 0.152 Uiso 1 1 calc R U . . .
H52B H 1.004922 0.735617 0.989044 0.152 Uiso 1 1 calc R U . . .
C62 C 0.8255(8) 0.5858(5) 0.7790(8) 0.132(4) Uani 1 1 d . . . . .
H62A H 0.866751 0.552100 0.760352 0.158 Uiso 1 1 calc R U . . .
H62B H 0.754565 0.549780 0.769323 0.158 Uiso 1 1 calc R U . . .
C56 C 1.1483(10) 0.9667(5) 0.7762(10) 0.145(5) Uani 1 1 d . . . . .
H56A H 1.215585 1.009646 0.790266 0.174 Uiso 1 1 calc R U . . .
H56B H 1.098589 0.991711 0.793737 0.174 Uiso 1 1 calc R U . . .
C02D C 0.5879(11) 0.8025(10) 1.0024(6) 0.186(6) Uani 1 1 d D U . . .
H02A H 0.563332 0.832064 0.957090 0.280 Uiso 1 1 calc R U . . .
H02B H 0.656127 0.835945 1.045731 0.280 Uiso 1 1 calc R U . . .
H02C H 0.534410 0.791007 1.027877 0.280 Uiso 1 1 calc R U . . .
C47 C -0.2956(6) 0.5214(7) 0.0819(5) 0.115(3) Uani 1 1 d D . . . .
H47 H -0.356584 0.525669 0.094157 0.138 Uiso 1 1 calc DR U . . .
C63 C 0.8844(11) 0.6236(5) 0.8733(8) 0.145(5) Uani 1 1 d D . . . .
H63A H 0.846396 0.660203 0.892315 0.174 Uiso 1 1 calc R U . . .
H63B H 0.888959 0.580538 0.906935 0.174 Uiso 1 1 calc R U . . .
C48 C -0.3108(6) 0.4615(7) 0.0129(5) 0.112(3) Uani 1 1 d . . . . .
C02H C 0.5997(10) 0.7401(8) 0.9736(8) 0.134(4) Uani 1 1 d D U . . .
C55 C 1.2229(10) 0.9352(8) 0.9126(8) 0.164(5) Uani 1 1 d . . . . .
H55A H 1.291836 0.976463 0.927513 0.196 Uiso 1 1 calc R U . . .
H55B H 1.176728 0.960095 0.934983 0.196 Uiso 1 1 calc R U . . .
C54 C 1.2411(11) 0.8635(11) 0.9483(9) 0.175(6) Uani 1 1 d . . . . .
H54A H 1.279243 0.834687 0.920330 0.210 Uiso 1 1 calc R U . . .
H54B H 1.285379 0.880484 1.009738 0.210 Uiso 1 1 calc R U . . .
C51 C -0.4178(8) 0.4056(9) -0.0400(7) 0.172(6) Uani 1 1 d . . . . .
H51A H -0.456314 0.431788 -0.083992 0.258 Uiso 1 1 calc R U . . .
H51B H -0.458523 0.393100 -0.004227 0.258 Uiso 1 1 calc R U . . .
H51C H -0.409149 0.355022 -0.066564 0.258 Uiso 1 1 calc R U . . .
N14 N 0.6015(14) 0.6566(9) 0.9514(9) 0.328(10) Uani 1 1 d D U . . .
N15 N 0.4262(12) 0.9387(8) 0.7479(8) 0.187(4) Uani 1 1 d D U . . .
C65 C 0.5085(19) 1.0054(16) 0.8174(15) 0.239(9) Uani 1 1 d . U . . .
C66 C 0.4679(11) 1.0644(12) 0.8588(10) 0.254(11) Uani 1 1 d D . . . .
H66A H 0.389459 1.047526 0.835364 0.381 Uiso 1 1 calc R U . . .
H66B H 0.492872 1.118650 0.848704 0.381 Uiso 1 1 calc R U . . .
H66C H 0.494570 1.066233 0.919928 0.381 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K1 O2 2.627(4) . ?
K1 O10 2.768(5) . ?
K1 O11 2.908(5) . ?
K1 O12 2.741(5) . ?
K1 O8 2.792(6) . ?
K1 O9 2.897(6) . ?
K1 O7 2.837(5) . ?
O5 C20 1.241(5) . ?
O3 C37 1.235(5) . ?
O6 C27 1.211(5) . ?
N8 H8 0.8800 . ?
N8 C28 1.410(5) . ?
N8 C27 1.369(5) . ?
O4 C44 1.206(6) . ?
N7 H7 0.8800 . ?
N7 C27 1.377(5) . ?
N7 C26 1.402(5) . ?
N10 H10 0.8800 . ?
N10 C38 1.422(6) . ?
N10 C37 1.385(5) . ?
N13 H13 0.8800 . ?
N13 C36 1.453(6) . ?
N13 C37 1.344(6) . ?
O2 C10 1.231(6) . ?
N11 H11 0.8800 . ?
N11 C43 1.396(6) . ?
N11 C44 1.388(6) . ?
N6 H6 0.8800 . ?
N6 C21 1.425(5) . ?
N6 C20 1.366(6) . ?
C28 C29 1.395(6) . ?
C28 C33 1.394(6) . ?
N9 C35 1.479(5) . ?
N9 C18 1.471(6) . ?
N9 C1 1.485(7) . ?
N12 H12 0.8800 . ?
N12 C44 1.366(6) . ?
N12 C45 1.394(6) . ?
O1 C3 1.233(8) . ?
C38 C43 1.399(7) . ?
C38 C39 1.389(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.511(6) . ?
C21 C26 1.405(6) . ?
C21 C22 1.391(6) . ?
C43 C42 1.400(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(6) . ?
C26 C25 1.395(6) . ?
N5 H5 0.8800 . ?
N5 C20 1.325(6) . ?
N5 C19 1.465(7) . ?
N2 H2 0.8800 . ?
N2 C4 1.429(7) . ?
N2 C3 1.347(7) . ?
O10 C57 1.490(12) . ?
O10 C58 1.344(11) . ?
N1 H1 0.8800 . ?
N1 C3 1.351(8) . ?
N1 C2 1.470(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.369(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(7) . ?
O11 C59 1.471(10) . ?
O11 C60 1.351(12) . ?
N3 H3 0.8800 . ?
N3 C10 1.371(7) . ?
N3 C9 1.414(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C40 1.383(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.366(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.383(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(7) . ?
C31 C32 1.380(7) . ?
C31 C34 1.521(7) . ?
C24 H24 0.9500 . ?
C32 H32 0.9500 . ?
O12 C61 1.460(11) . ?
O12 C62 1.382(11) . ?
C40 H40 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C6 1.364(8) . ?
C5 C4 1.385(7) . ?
C6 H6A 0.9500 . ?
C6 C7 1.388(8) . ?
C45 C50 1.377(8) . ?
C45 C46 1.340(8) . ?
N4 H4 0.8800 . ?
N4 C10 1.346(7) . ?
N4 C11 1.423(7) . ?
O8 C53 1.436(11) . ?
O8 C54 1.348(15) . ?
O9 C56 1.366(12) . ?
O9 C55 1.494(13) . ?
C7 H7A 0.9500 . ?
C7 C8 1.379(8) . ?
O7 C52 1.362(11) . ?
O7 C63 1.423(12) . ?
C8 H8A 0.9500 . ?
C8 C9 1.401(7) . ?
C4 C9 1.401(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C11 C12 1.382(9) . ?
C11 C17 1.386(8) . ?
C50 H50 0.9500 . ?
C50 C49 1.340(9) . ?
C64 C13 1.379(9) . ?
C64 C16 1.382(9) . ?
C64 C15 1.518(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.494(11) . ?
C12 H12A 0.9500 . ?
C12 C13 1.384(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.495(8) . ?
C13 H13A 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.348(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C17 H17 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C47 1.423(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.422(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.447(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C48 1.377(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.515(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.505(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.527(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C02D H02A 0.9800 . ?
C02D H02B 0.9800 . ?
C02D H02C 0.9800 . ?
C02D C02H 1.191(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C48 C51 1.484(13) . ?
C02H N14 1.443(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.467(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N15 C65 1.49(2) . ?
C65 C66 1.48(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

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
O2 K1 O10 110.20(13) . . ?
O2 K1 O11 109.87(13) . . ?
O2 K1 O12 90.39(14) . . ?
O2 K1 O8 95.21(15) . . ?
O2 K1 O9 110.60(16) . . ?
O2 K1 O7 94.58(14) . . ?
O10 K1 O11 58.2(2) . . ?
O10 K1 O8 116.9(2) . . ?
O10 K1 O9 59.0(2) . . ?
O10 K1 O7 155.22(15) . . ?
O12 K1 O10 117.5(2) . . ?
O12 K1 O11 59.3(2) . . ?
O12 K1 O8 119.0(2) . . ?
O12 K1 O9 158.81(17) . . ?
O12 K1 O7 60.5(2) . . ?
O8 K1 O11 154.68(16) . . ?
O8 K1 O9 58.1(2) . . ?
O8 K1 O7 58.5(2) . . ?
O9 K1 O11 113.2(2) . . ?
O7 K1 O11 114.1(2) . . ?
O7 K1 O9 112.9(2) . . ?
C28 N8 H8 116.3 . . ?
C27 N8 H8 116.3 . . ?
C27 N8 C28 127.4(3) . . ?
C27 N7 H7 117.8 . . ?
C27 N7 C26 124.5(3) . . ?
C26 N7 H7 117.8 . . ?
C38 N10 H10 117.9 . . ?
C37 N10 H10 117.9 . . ?
C37 N10 C38 124.2(3) . . ?
C36 N13 H13 118.7 . . ?
C37 N13 H13 118.7 . . ?
C37 N13 C36 122.7(3) . . ?
C10 O2 K1 144.0(4) . . ?
C43 N11 H11 117.7 . . ?
C44 N11 H11 117.7 . . ?
C44 N11 C43 124.7(4) . . ?
C21 N6 H6 118.4 . . ?
C20 N6 H6 118.4 . . ?
C20 N6 C21 123.3(4) . . ?
C29 C28 N8 123.6(4) . . ?
C33 C28 N8 117.5(4) . . ?
C33 C28 C29 118.9(4) . . ?
C35 N9 C1 110.9(4) . . ?
C18 N9 C35 110.0(4) . . ?
C18 N9 C1 110.7(5) . . ?
O6 C27 N8 124.5(4) . . ?
O6 C27 N7 123.5(4) . . ?
N8 C27 N7 112.0(3) . . ?
C44 N12 H12 116.4 . . ?
C44 N12 C45 127.2(4) . . ?
C45 N12 H12 116.4 . . ?
C43 C38 N10 122.3(4) . . ?
C39 C38 N10 117.4(4) . . ?
C39 C38 C43 120.1(4) . . ?
N13 C36 H36A 109.5 . . ?
N13 C36 H36B 109.5 . . ?
N13 C36 C35 110.6(4) . . ?
H36A C36 H36B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C26 C21 N6 123.7(4) . . ?
C22 C21 N6 116.9(4) . . ?
C22 C21 C26 119.5(4) . . ?
N11 C43 C38 119.9(4) . . ?
N11 C43 C42 121.9(5) . . ?
C38 C43 C42 118.1(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
N7 C26 C21 120.6(4) . . ?
C25 C26 N7 121.6(4) . . ?
C25 C26 C21 117.7(4) . . ?
C20 N5 H5 119.0 . . ?
C20 N5 C19 122.1(4) . . ?
C19 N5 H5 119.0 . . ?
O5 C20 N6 121.3(4) . . ?
O5 C20 N5 122.9(4) . . ?
N5 C20 N6 115.8(4) . . ?
C4 N2 H2 119.0 . . ?
C3 N2 H2 119.0 . . ?
C3 N2 C4 122.0(5) . . ?
C57 O10 K1 117.5(5) . . ?
C58 O10 K1 124.4(6) . . ?
C58 O10 C57 113.7(7) . . ?
O4 C44 N11 123.6(4) . . ?
O4 C44 N12 125.2(5) . . ?
N12 C44 N11 111.2(4) . . ?
O3 C37 N10 121.3(4) . . ?
O3 C37 N13 124.8(4) . . ?
N13 C37 N10 113.9(3) . . ?
C3 N1 H1 120.0 . . ?
C3 N1 C2 120.0(6) . . ?
C2 N1 H1 120.0 . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.6(4) . . ?
C31 C30 H30 118.7 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 C26 121.7(4) . . ?
C24 C25 H25 119.1 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C59 O11 K1 109.0(5) . . ?
C60 O11 K1 111.0(6) . . ?
C60 O11 C59 112.7(7) . . ?
C10 N3 H3 117.9 . . ?
C10 N3 C9 124.3(5) . . ?
C9 N3 H3 117.9 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.1 . . ?
N9 C35 C36 111.1(3) . . ?
N9 C35 H35A 109.4 . . ?
N9 C35 H35B 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 H39 119.6 . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C42 C41 H41 119.5 . . ?
C42 C41 C40 121.0(5) . . ?
C40 C41 H41 119.5 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.3(4) . . ?
C24 C23 H23 120.8 . . ?
C30 C31 C34 121.1(4) . . ?
C32 C31 C30 117.4(4) . . ?
C32 C31 C34 121.4(5) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C61 O12 K1 119.5(5) . . ?
C62 O12 K1 118.4(6) . . ?
C62 O12 C61 114.9(7) . . ?
C39 C40 C41 118.9(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C6 C5 H5A 118.9 . . ?
C6 C5 C4 122.2(5) . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 H6A 120.3 . . ?
C5 C6 C7 119.5(5) . . ?
C7 C6 H6A 120.3 . . ?
C50 C45 N12 125.4(5) . . ?
C46 C45 N12 116.5(5) . . ?
C46 C45 C50 117.3(5) . . ?
C10 N4 H4 116.9 . . ?
C10 N4 C11 126.3(5) . . ?
C11 N4 H4 116.9 . . ?
C53 O8 K1 118.7(6) . . ?
C54 O8 K1 121.9(8) . . ?
C54 O8 C53 113.1(10) . . ?
C56 O9 K1 107.9(6) . . ?
C56 O9 C55 113.5(9) . . ?
C55 O9 K1 106.8(6) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 C6 119.8(6) . . ?
C8 C7 H7A 120.1 . . ?
O2 C10 N3 122.9(5) . . ?
O2 C10 N4 124.1(5) . . ?
N4 C10 N3 112.9(5) . . ?
C52 O7 K1 112.8(5) . . ?
C52 O7 C63 106.6(8) . . ?
C63 O7 K1 108.2(5) . . ?
C7 C8 H8A 119.6 . . ?
C7 C8 C9 120.9(5) . . ?
C9 C8 H8A 119.6 . . ?
C5 C4 N2 118.4(5) . . ?
C5 C4 C9 118.8(5) . . ?
C9 C4 N2 122.8(5) . . ?
C8 C9 N3 121.4(5) . . ?
C8 C9 C4 118.9(5) . . ?
C4 C9 N3 119.7(5) . . ?
O1 C3 N2 123.4(6) . . ?
O1 C3 N1 122.1(6) . . ?
N2 C3 N1 114.5(7) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C11 N4 123.5(5) . . ?
C12 C11 C17 118.4(5) . . ?
C17 C11 N4 118.1(6) . . ?
C45 C50 H50 119.0 . . ?
C49 C50 C45 122.0(6) . . ?
C49 C50 H50 119.0 . . ?
C13 C64 C16 117.2(6) . . ?
C13 C64 C15 121.1(6) . . ?
C16 C64 C15 121.6(6) . . ?
N9 C18 H18A 109.1 . . ?
N9 C18 H18B 109.1 . . ?
N9 C18 C19 112.7(6) . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C11 C12 H12A 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C13 C12 H12A 120.1 . . ?
N9 C1 H1A 109.4 . . ?
N9 C1 H1B 109.4 . . ?
N9 C1 C2 111.0(5) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C64 C13 C12 121.6(6) . . ?
C64 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C64 C16 H16 119.0 . . ?
C17 C16 C64 122.0(6) . . ?
C17 C16 H16 119.0 . . ?
N5 C19 C18 111.8(5) . . ?
N5 C19 H19A 109.2 . . ?
N5 C19 H19B 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C11 C17 H17 119.6 . . ?
C16 C17 C11 120.9(6) . . ?
C16 C17 H17 119.6 . . ?
N1 C2 C1 112.0(5) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C45 C46 H46 120.5 . . ?
C45 C46 C47 118.9(7) . . ?
C47 C46 H46 120.5 . . ?
O10 C57 H57A 109.5 . . ?
O10 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C56 C57 O10 110.6(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
O11 C59 H59A 109.2 . . ?
O11 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C58 C59 O11 112.0(6) . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
O10 C58 C59 110.2(6) . . ?
O10 C58 H58A 109.6 . . ?
O10 C58 H58B 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C64 C15 H15A 109.5 . . ?
C64 C15 H15B 109.5 . . ?
C64 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C50 C49 H49 117.8 . . ?
C50 C49 C48 124.5(7) . . ?
C48 C49 H49 117.8 . . ?
O12 C61 H61A 109.4 . . ?
O12 C61 H61B 109.4 . . ?
O12 C61 C60 111.0(6) . . ?
H61A C61 H61B 108.0 . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
O8 C53 H53A 109.7 . . ?
O8 C53 H53B 109.7 . . ?
O8 C53 C52 109.7(7) . . ?
H53A C53 H53B 108.2 . . ?
C52 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
O11 C60 C61 108.6(6) . . ?
O11 C60 H60A 110.0 . . ?
O11 C60 H60B 110.0 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
O7 C52 C53 107.4(8) . . ?
O7 C52 H52A 110.2 . . ?
O7 C52 H52B 110.2 . . ?
C53 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O12 C62 H62A 109.4 . . ?
O12 C62 H62B 109.4 . . ?
O12 C62 C63 111.4(7) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
O9 C56 C57 109.8(8) . . ?
O9 C56 H56A 109.7 . . ?
O9 C56 H56B 109.7 . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
H02A C02D H02B 109.5 . . ?
H02A C02D H02C 109.5 . . ?
H02B C02D H02C 109.5 . . ?
C02H C02D H02A 109.5 . . ?
C02H C02D H02B 109.5 . . ?
C02H C02D H02C 109.5 . . ?
C46 C47 H47 117.8 . . ?
C48 C47 C46 124.5(7) . . ?
C48 C47 H47 117.8 . . ?
O7 C63 C62 106.4(6) . . ?
O7 C63 H63A 110.4 . . ?
O7 C63 H63B 110.4 . . ?
C62 C63 H63A 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
C49 C48 C47 111.1(8) . . ?
C49 C48 C51 126.9(9) . . ?
C47 C48 C51 121.9(8) . . ?
C02D C02H N14 166.3(18) . . ?
O9 C55 H55A 110.4 . . ?
O9 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C54 C55 O9 106.7(10) . . ?
C54 C55 H55A 110.4 . . ?
C54 C55 H55B 110.4 . . ?
O8 C54 C55 108.1(12) . . ?
O8 C54 H54A 110.1 . . ?
O8 C54 H54B 110.1 . . ?
C55 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C66 C65 N15 116.3(18) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

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
K1 O2 C10 N3 -83.9(7) . . . . ?
K1 O2 C10 N4 98.1(7) . . . . ?
K1 O10 C57 C56 -27.9(9) . . . . ?
K1 O10 C58 C59 32.0(7) . . . . ?
K1 O11 C59 C58 52.9(7) . . . . ?
K1 O11 C60 C61 -58.3(7) . . . . ?
K1 O12 C61 C60 -30.0(8) . . . . ?
K1 O12 C62 C63 33.0(9) . . . . ?
K1 O8 C53 C52 -31.8(9) . . . . ?
K1 O8 C54 C55 38.5(14) . . . . ?
K1 O9 C56 C57 -64.3(9) . . . . ?
K1 O9 C55 C54 62.0(13) . . . . ?
K1 O7 C52 C53 -60.8(8) . . . . ?
K1 O7 C63 C62 60.4(7) . . . . ?
N8 C28 C29 C30 -178.6(4) . . . . ?
N8 C28 C33 C32 178.1(4) . . . . ?
N7 C26 C25 C24 -179.2(4) . . . . ?
N10 C38 C43 N11 0.5(6) . . . . ?
N10 C38 C43 C42 -176.7(4) . . . . ?
N10 C38 C39 C40 173.9(4) . . . . ?
N13 C36 C35 N9 61.0(5) . . . . ?
N11 C43 C42 C41 -173.3(4) . . . . ?
N6 C21 C26 N7 -1.0(6) . . . . ?
N6 C21 C26 C25 -177.8(4) . . . . ?
N6 C21 C22 C23 -179.7(4) . . . . ?
C28 N8 C27 O6 -3.8(6) . . . . ?
C28 N8 C27 N7 175.0(4) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C28 C33 C32 C31 0.3(8) . . . . ?
N9 C18 C19 N5 62.7(7) . . . . ?
N9 C1 C2 N1 64.7(7) . . . . ?
C27 N8 C28 C29 -17.0(6) . . . . ?
C27 N8 C28 C33 164.9(4) . . . . ?
C27 N7 C26 C21 150.0(4) . . . . ?
C27 N7 C26 C25 -33.4(6) . . . . ?
N12 C45 C50 C49 172.4(7) . . . . ?
N12 C45 C46 C47 -164.0(6) . . . . ?
C38 N10 C37 O3 17.8(6) . . . . ?
C38 N10 C37 N13 -164.4(4) . . . . ?
C38 C43 C42 C41 3.8(7) . . . . ?
C38 C39 C40 C41 2.5(7) . . . . ?
C36 N13 C37 O3 -6.1(7) . . . . ?
C36 N13 C37 N10 176.2(4) . . . . ?
C21 N6 C20 O5 -28.2(7) . . . . ?
C21 N6 C20 N5 151.4(5) . . . . ?
C21 C26 C25 C24 -2.4(6) . . . . ?
C21 C22 C23 C24 -2.8(7) . . . . ?
C43 N11 C44 O4 -13.8(7) . . . . ?
C43 N11 C44 N12 166.5(4) . . . . ?
C43 C38 C39 C40 -0.5(7) . . . . ?
C43 C42 C41 C40 -1.9(7) . . . . ?
C29 C28 C33 C32 -0.1(7) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C29 C30 C31 C34 178.9(5) . . . . ?
C26 N7 C27 O6 -9.1(6) . . . . ?
C26 N7 C27 N8 172.0(3) . . . . ?
C26 C21 C22 C23 -0.3(7) . . . . ?
C26 C25 C24 C23 -0.6(7) . . . . ?
C20 N6 C21 C26 61.0(6) . . . . ?
C20 N6 C21 C22 -119.6(5) . . . . ?
C20 N5 C19 C18 106.3(6) . . . . ?
N2 C4 C9 N3 -4.2(7) . . . . ?
N2 C4 C9 C8 178.6(4) . . . . ?
O10 C57 C56 O9 63.4(11) . . . . ?
C44 N11 C43 C38 -140.4(5) . . . . ?
C44 N11 C43 C42 36.7(7) . . . . ?
C44 N12 C45 C50 8.1(9) . . . . ?
C44 N12 C45 C46 177.3(6) . . . . ?
C37 N10 C38 C43 -66.3(6) . . . . ?
C37 N10 C38 C39 119.5(5) . . . . ?
C37 N13 C36 C35 146.9(4) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C33 C28 C29 C30 -0.5(6) . . . . ?
O11 C59 C58 O10 -57.1(9) . . . . ?
C22 C21 C26 N7 179.6(4) . . . . ?
C22 C21 C26 C25 2.8(6) . . . . ?
C22 C23 C24 C25 3.2(7) . . . . ?
C35 N9 C18 C19 77.5(5) . . . . ?
C35 N9 C1 C2 -151.4(4) . . . . ?
C39 C38 C43 N11 174.6(4) . . . . ?
C39 C38 C43 C42 -2.6(6) . . . . ?
C42 C41 C40 C39 -1.3(8) . . . . ?
O12 C61 C60 O11 59.9(9) . . . . ?
O12 C62 C63 O7 -64.2(9) . . . . ?
C5 C6 C7 C8 0.3(8) . . . . ?
C5 C4 C9 N3 178.2(5) . . . . ?
C5 C4 C9 C8 1.0(7) . . . . ?
C6 C5 C4 N2 -177.9(5) . . . . ?
C6 C5 C4 C9 -0.1(8) . . . . ?
C6 C7 C8 C9 0.6(8) . . . . ?
C45 N12 C44 O4 12.3(8) . . . . ?
C45 N12 C44 N11 -168.1(5) . . . . ?
C45 C50 C49 C48 -15.1(15) . . . . ?
C45 C46 C47 C48 -5.3(11) . . . . ?
N4 C11 C12 C13 179.8(6) . . . . ?
N4 C11 C17 C16 -178.1(6) . . . . ?
O8 C53 C52 O7 61.1(9) . . . . ?
O9 C55 C54 O8 -67.5(14) . . . . ?
C7 C8 C9 N3 -178.4(5) . . . . ?
C7 C8 C9 C4 -1.2(8) . . . . ?
C10 N3 C9 C8 -40.8(8) . . . . ?
C10 N3 C9 C4 142.1(5) . . . . ?
C10 N4 C11 C12 32.0(11) . . . . ?
C10 N4 C11 C17 -145.7(7) . . . . ?
C4 N2 C3 O1 -20.5(8) . . . . ?
C4 N2 C3 N1 161.4(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C9 N3 C10 O2 -3.9(9) . . . . ?
C9 N3 C10 N4 174.2(5) . . . . ?
C3 N2 C4 C5 -115.0(6) . . . . ?
C3 N2 C4 C9 67.3(7) . . . . ?
C3 N1 C2 C1 70.6(8) . . . . ?
C34 C31 C32 C33 -179.6(5) . . . . ?
C11 N4 C10 O2 -6.6(10) . . . . ?
C11 N4 C10 N3 175.2(6) . . . . ?
C11 C12 C13 C64 -0.8(10) . . . . ?
C50 C45 C46 C47 6.1(10) . . . . ?
C50 C49 C48 C47 14.8(14) . . . . ?
C50 C49 C48 C51 -169.9(11) . . . . ?
C64 C16 C17 C11 -2.3(12) . . . . ?
C18 N9 C35 C36 -157.6(5) . . . . ?
C18 N9 C1 C2 86.2(5) . . . . ?
C12 C11 C17 C16 4.0(11) . . . . ?
C1 N9 C35 C36 79.6(5) . . . . ?
C1 N9 C18 C19 -159.6(4) . . . . ?
C13 C64 C16 C17 -1.0(11) . . . . ?
C16 C64 C13 C12 2.5(10) . . . . ?
C19 N5 C20 O5 0.6(10) . . . . ?
C19 N5 C20 N6 -179.0(6) . . . . ?
C17 C11 C12 C13 -2.5(10) . . . . ?
C2 N1 C3 O1 12.1(8) . . . . ?
C2 N1 C3 N2 -169.7(5) . . . . ?
C46 C45 C50 C49 3.3(10) . . . . ?
C46 C47 C48 C49 -4.8(11) . . . . ?
C46 C47 C48 C51 179.6(10) . . . . ?
C57 O10 C58 C59 -172.5(6) . . . . ?
C59 O11 C60 C61 179.1(6) . . . . ?
C58 O10 C57 C56 174.8(7) . . . . ?
C15 C64 C13 C12 178.9(7) . . . . ?
C15 C64 C16 C17 -177.4(8) . . . . ?
C61 O12 C62 C63 -176.7(7) . . . . ?
C53 O8 C54 C55 -169.9(9) . . . . ?
C60 O11 C59 C58 176.5(7) . . . . ?
C52 O7 C63 C62 -178.0(7) . . . . ?
C62 O12 C61 C60 -180.0(7) . . . . ?
C56 O9 C55 C54 -179.2(11) . . . . ?
C63 O7 C52 C53 -179.4(7) . . . . ?
C55 O9 C56 C57 177.5(9) . . . . ?
C54 O8 C53 C52 175.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2206148'
loop_
_audit_author_name
_audit_author_address
'Wei Zhao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'4-methylphenyl substituted hexaurea and sulfate complex'
_chemical_formula_moiety         'C75 H105 K2 N13 O18, O4 S, C4 H10 O, C2 N'
_chemical_formula_sum            'C81 H115 K2 N14 O23 S'
_chemical_formula_weight         1763.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.346(3)
_cell_length_b                   14.677(4)
_cell_length_c                   46.574(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.997(9)
_cell_angle_gamma                90
_cell_volume                     9118(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.9462.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3748
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            128548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16710
_reflns_number_total             22750
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         22750
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      8.429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+10.5008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-C80
 1.4 with sigma of 0.01
 C68-K2
 4 with sigma of 0.01
 C73-K2
 3.8 with sigma of 0.01
 K2-C70
 3.8 with sigma of 0.01
 C60-K2
 4.5 with sigma of 0.01
 C75-K2
 4 with sigma of 0.01
 K2-C74
 3.8 with sigma of 0.01
 K1-C57
 3.8 with sigma of 0.01
 K2-C68
 3.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C18(H18A,H18B), C1(H1A,H1B), C63(H63A,H63B), C2(H2A,H2B),
 C36(H36A,H36B), C19(H19A,H19B), C62(H62A,H62B), C61(H61A,H61B), C52(H52A,H52B),
  C53(H53A,H53B), C60(H60A,H60B), C59(H59A,H59B), C57(H57A,H57B), C58(H58A,
 H58B), C54(H54A,H54B), C69(H69A,H69B), C68(H68A,H68B), C67(H67A,H67B),
 C56(H56A,H56B), C55(H55A,H55B), C70(H70A,H70B), C66(H66A,H66B), C73(H73A,H73B),
  C77(H77A,H77B), C72(H72A,H72B), C71(H71A,H71B), C74(H74A,H74B), C78(H78A,
 H78B), C75(H75A,H75B), C64(H64A,H64B), C65(H65A,H65B)
4.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N11(H11), N9(H9), N8(H8), N13(H13), N12(H12), N4(H4), N6(H6), N2(H2),
 N3(H3), N10(H10), N5(H5), C30(H30), C25(H25), C24(H24), C33(H33), C16(H16),
 C29(H29), C22(H22), C50(H50), C42(H42), C23(H23), C46(H46), C15(H15), C49(H49),
  C5(H5A), C47(H47), C32(H32), C6(H6A), C8(H8A), C41(H41), C7(H7A), C39(H39),
 C13(H13A), C40(H40), C12(H12A)
4.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C51(H51A,H51B,H51C), C17(H17A,H17B,H17C), C76(H76A,H76B,
 H76C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
K1 K 0.21017(4) 0.54623(4) 0.44800(2) 0.03403(13) Uani 1 1 d D . . . .
S1 S 0.30608(4) 0.53646(4) 0.62198(2) 0.02366(12) Uani 1 1 d . . . . .
K2 K 0.16498(5) 0.60414(5) 0.79587(2) 0.04563(16) Uani 1 1 d D . . . .
O8 O 0.34020(12) 0.61814(11) 0.60658(3) 0.0294(3) Uani 1 1 d . . . . .
O7 O 0.20788(12) 0.55472(12) 0.63412(4) 0.0325(4) Uani 1 1 d . . . . .
O10 O 0.37998(12) 0.51355(11) 0.64523(3) 0.0321(4) Uani 1 1 d . . . . .
O9 O 0.29778(12) 0.45924(11) 0.60166(3) 0.0292(3) Uani 1 1 d . . . . .
O4 O 0.28711(14) 0.56823(13) 0.50093(4) 0.0379(4) Uani 1 1 d . . . . .
O5 O -0.02304(13) 0.28894(12) 0.62126(4) 0.0399(4) Uani 1 1 d . . . . .
O11 O 0.01739(13) 0.48390(14) 0.45990(4) 0.0405(4) Uani 1 1 d . . . . .
O12 O 0.14378(14) 0.36617(13) 0.42975(4) 0.0415(4) Uani 1 1 d . . . . .
O16 O 0.04803(14) 0.67141(14) 0.45266(4) 0.0410(4) Uani 1 1 d . . . . .
O2 O 0.58229(16) 0.78993(14) 0.67316(4) 0.0488(5) Uani 1 1 d . . . . .
O3 O 0.05493(15) 0.83793(13) 0.59011(5) 0.0472(5) Uani 1 1 d . . . . .
O6 O 0.44515(16) 0.18203(13) 0.65259(5) 0.0487(5) Uani 1 1 d . . . . .
N7 N 0.18670(15) 0.74258(13) 0.58156(4) 0.0312(4) Uani 1 1 d . . . . .
H7 H 0.219619 0.694763 0.588301 0.037 Uiso 1 1 calc R U . . .
N1 N -0.01833(15) 0.59519(14) 0.65965(4) 0.0311(4) Uani 1 1 d . . . . .
O15 O 0.23994(14) 0.73479(14) 0.43957(4) 0.0448(5) Uani 1 1 d . . . . .
N11 N 0.14145(15) 0.32458(14) 0.61372(5) 0.0346(5) Uani 1 1 d . . . . .
H11 H 0.185580 0.369117 0.614740 0.042 Uiso 1 1 calc R U . . .
N9 N 0.32898(15) 0.48276(14) 0.54064(4) 0.0316(4) Uani 1 1 d . . . . .
H9 H 0.338752 0.484571 0.559419 0.038 Uiso 1 1 calc R U . . .
O14 O 0.36835(14) 0.60907(16) 0.41511(5) 0.0513(5) Uani 1 1 d . . . . .
O1 O 0.23606(16) 0.58355(17) 0.74197(4) 0.0522(5) Uani 1 1 d . . . . .
N8 N 0.30071(15) 0.63451(14) 0.54557(4) 0.0302(4) Uani 1 1 d . . . . .
H8 H 0.313940 0.623759 0.563901 0.036 Uiso 1 1 calc R U . . .
N13 N 0.48068(16) 0.33458(15) 0.65021(5) 0.0366(5) Uani 1 1 d . . . . .
H13 H 0.456550 0.387720 0.644604 0.044 Uiso 1 1 calc R U . . .
N12 N 0.34155(15) 0.27849(15) 0.62665(5) 0.0349(5) Uani 1 1 d . . . . .
H12 H 0.327830 0.336374 0.623539 0.042 Uiso 1 1 calc R U . . .
O13 O 0.33940(15) 0.42137(16) 0.42135(5) 0.0525(5) Uani 1 1 d . . . . .
N4 N 0.49417(17) 0.65655(15) 0.67293(5) 0.0394(5) Uani 1 1 d . . . . .
H4 H 0.460920 0.617771 0.661785 0.047 Uiso 1 1 calc R U . . .
N6 N 0.09714(16) 0.72750(15) 0.62225(5) 0.0372(5) Uani 1 1 d . . . . .
H6 H 0.137940 0.682143 0.626670 0.045 Uiso 1 1 calc R U . . .
N2 N 0.17000(17) 0.56766(19) 0.69664(5) 0.0441(6) Uani 1 1 d . . . . .
H2 H 0.181557 0.571171 0.678188 0.053 Uiso 1 1 calc R U . . .
N3 N 0.33940(17) 0.58371(17) 0.70370(4) 0.0403(5) Uani 1 1 d . . . . .
H3 H 0.339420 0.578665 0.684875 0.048 Uiso 1 1 calc R U . . .
N10 N 0.02724(16) 0.43673(14) 0.62161(5) 0.0370(5) Uani 1 1 d . . . . .
H10 H 0.078432 0.474399 0.621045 0.044 Uiso 1 1 calc R U . . .
O22 O -0.02432(18) 0.5458(2) 0.77198(5) 0.0664(7) Uani 1 1 d . . . . .
C21 C 0.21847(18) 0.77918(16) 0.55530(5) 0.0311(5) Uani 1 1 d . . . . .
N5 N 0.48413(18) 0.74968(15) 0.63404(5) 0.0411(5) Uani 1 1 d . . . . .
H5 H 0.446320 0.705385 0.626956 0.049 Uiso 1 1 calc R U . . .
C38 C 0.17686(19) 0.23654(17) 0.60676(5) 0.0339(5) Uani 1 1 d . . . . .
C26 C 0.27719(18) 0.72511(16) 0.53742(5) 0.0310(5) Uani 1 1 d . . . . .
C44 C 0.42406(19) 0.25855(18) 0.64392(6) 0.0360(5) Uani 1 1 d . . . . .
C28 C 0.33991(18) 0.39784(17) 0.52691(5) 0.0305(5) Uani 1 1 d . . . . .
C37 C 0.04315(18) 0.34580(17) 0.61903(5) 0.0312(5) Uani 1 1 d . . . . .
C27 C 0.30438(17) 0.56225(17) 0.52697(5) 0.0287(5) Uani 1 1 d . . . . .
C45 C 0.57499(18) 0.33366(17) 0.66507(5) 0.0334(5) Uani 1 1 d . . . . .
C43 C 0.27679(19) 0.21333(17) 0.61345(5) 0.0332(5) Uani 1 1 d . . . . .
C35 C -0.08406(19) 0.51646(18) 0.65439(6) 0.0368(5) Uani 1 1 d . . . . .
H35A H -0.154569 0.536091 0.656093 0.044 Uiso 1 1 calc R U . . .
H35B H -0.069720 0.470220 0.669452 0.044 Uiso 1 1 calc R U . . .
C20 C 0.10911(18) 0.77446(16) 0.59768(6) 0.0328(5) Uani 1 1 d . . . . .
C11 C 0.49555(19) 0.82625(18) 0.61636(6) 0.0364(5) Uani 1 1 d . . . . .
C10 C 0.52523(19) 0.73623(18) 0.66104(6) 0.0365(5) Uani 1 1 d . . . . .
C30 C 0.4010(2) 0.3026(2) 0.48952(6) 0.0430(6) Uani 1 1 d . . . . .
H30 H 0.434986 0.296889 0.472022 0.052 Uiso 1 1 calc R U . . .
C3 C 0.2475(2) 0.57857(19) 0.71606(5) 0.0376(6) Uani 1 1 d . . . . .
C25 C 0.3146(2) 0.76238(19) 0.51249(5) 0.0391(6) Uani 1 1 d . . . . .
H25 H 0.356081 0.726546 0.500777 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2919(2) 0.8509(2) 0.50461(6) 0.0459(7) Uani 1 1 d . . . . .
H24 H 0.316963 0.875493 0.487411 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3039(2) 0.32077(19) 0.54012(5) 0.0382(6) Uani 1 1 d . . . . .
H33 H 0.270523 0.326349 0.557725 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4336(2) 0.59614(18) 0.71781(5) 0.0373(6) Uani 1 1 d . . . . .
C18 C -0.05870(18) 0.67597(17) 0.64461(6) 0.0344(5) Uani 1 1 d . . . . .
H18A H -0.116052 0.699817 0.655242 0.041 Uiso 1 1 calc R U . . .
H18B H -0.084198 0.657649 0.625246 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4549(2) 0.8207(2) 0.58886(6) 0.0449(7) Uani 1 1 d . . . . .
H16 H 0.422941 0.765966 0.582662 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5121(2) 0.63238(18) 0.70208(6) 0.0370(6) Uani 1 1 d . . . . .
C29 C 0.3898(2) 0.38851(19) 0.50130(6) 0.0380(6) Uani 1 1 d . . . . .
H29 H 0.415884 0.440544 0.491998 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1966(2) 0.86856(18) 0.54703(6) 0.0408(6) Uani 1 1 d . . . . .
H22 H 0.156648 0.905738 0.558794 0.049 Uiso 1 1 calc R U . . .
C50 C 0.6008(2) 0.40623(19) 0.68263(7) 0.0423(6) Uani 1 1 d . . . . .
H50 H 0.554531 0.454644 0.684917 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3645(2) 0.2248(2) 0.50229(6) 0.0441(6) Uani 1 1 d . . . . .
C1 C -0.0073(2) 0.6121(2) 0.69066(5) 0.0420(6) Uani 1 1 d . . . . .
H1A H -0.073194 0.603641 0.699428 0.050 Uiso 1 1 calc R U . . .
H1B H 0.013281 0.676267 0.693808 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7623(2) 0.3402(2) 0.69446(7) 0.0456(7) Uani 1 1 d . . . . .
C42 C 0.3120(2) 0.1280(2) 0.60575(6) 0.0442(6) Uani 1 1 d . . . . .
H42 H 0.379965 0.112253 0.609946 0.053 Uiso 1 1 calc R U . . .
C63 C -0.06154(19) 0.5487(2) 0.46123(7) 0.0468(7) Uani 1 1 d . . . . .
H63A H -0.113853 0.526026 0.473989 0.056 Uiso 1 1 calc R U . . .
H63B H -0.092497 0.558186 0.441839 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0685(2) 0.5503(2) 0.70561(6) 0.0470(7) Uani 1 1 d . . . . .
H2A H 0.065737 0.559328 0.726635 0.056 Uiso 1 1 calc R U . . .
H2B H 0.050764 0.486113 0.701379 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2328(2) 0.9034(2) 0.52179(7) 0.0469(7) Uani 1 1 d . . . . .
H23 H 0.216785 0.964068 0.516250 0.056 Uiso 1 1 calc R U . . .
O18 O 0.2310(4) 0.7789(2) 0.78625(7) 0.1117(14) Uani 1 1 d . . . . .
C46 C 0.6445(2) 0.2642(2) 0.66177(6) 0.0410(6) Uani 1 1 d . . . . .
H46 H 0.628904 0.213890 0.649558 0.049 Uiso 1 1 calc R U . . .
C36 C -0.07251(18) 0.47284(18) 0.62527(6) 0.0367(5) Uani 1 1 d . . . . .
H36A H -0.121929 0.422886 0.622861 0.044 Uiso 1 1 calc R U . . .
H36B H -0.087378 0.518689 0.610127 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4596(2) 0.8932(2) 0.57016(6) 0.0470(7) Uani 1 1 d . . . . .
H15 H 0.430064 0.887510 0.551389 0.056 Uiso 1 1 calc R U . . .
C82 C 0.5058(2) 0.9734(2) 0.57799(7) 0.0446(6) Uani 1 1 d . . . . .
C49 C 0.6937(2) 0.4093(2) 0.69700(7) 0.0486(7) Uani 1 1 d . . . . .
H49 H 0.710076 0.460278 0.708837 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4525(2) 0.5721(2) 0.74657(6) 0.0494(7) Uani 1 1 d . . . . .
H5A H 0.400531 0.546580 0.757450 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0174(2) 0.75104(18) 0.64156(6) 0.0408(6) Uani 1 1 d . . . . .
H19A H -0.017241 0.806460 0.634251 0.049 Uiso 1 1 calc R U . . .
H19B H 0.047546 0.765448 0.660743 0.049 Uiso 1 1 calc R U . . .
C62 C -0.0200(2) 0.6361(2) 0.47253(6) 0.0478(7) Uani 1 1 d . . . . .
H62A H -0.074949 0.680186 0.475282 0.057 Uiso 1 1 calc R U . . .
H62B H 0.015061 0.625836 0.491336 0.057 Uiso 1 1 calc R U . . .
O17 O 0.0312(3) 0.7301(2) 0.77629(7) 0.0958(10) Uani 1 1 d . . . . .
C61 C 0.0852(2) 0.7581(2) 0.46141(7) 0.0488(7) Uani 1 1 d . . . . .
H61A H 0.121358 0.753074 0.480266 0.059 Uiso 1 1 calc R U . . .
H61B H 0.029012 0.801419 0.463296 0.059 Uiso 1 1 calc R U . . .
C47 C 0.7363(2) 0.2687(2) 0.67636(7) 0.0465(7) Uani 1 1 d . . . . .
H47 H 0.783194 0.220892 0.673883 0.056 Uiso 1 1 calc R U . . .
C32 C 0.3159(2) 0.2354(2) 0.52797(6) 0.0461(7) Uani 1 1 d . . . . .
H32 H 0.290428 0.183321 0.537360 0.055 Uiso 1 1 calc R U . . .
C52 C -0.0167(2) 0.4010(2) 0.44731(6) 0.0459(7) Uani 1 1 d . . . . .
H52A H -0.040313 0.411815 0.427207 0.055 Uiso 1 1 calc R U . . .
H52B H -0.073415 0.376598 0.458093 0.055 Uiso 1 1 calc R U . . .
C53 C 0.0671(2) 0.3345(2) 0.44798(6) 0.0487(7) Uani 1 1 d . . . . .
H53A H 0.094523 0.327755 0.467889 0.058 Uiso 1 1 calc R U . . .
H53B H 0.042493 0.274253 0.441278 0.058 Uiso 1 1 calc R U . . .
C60 C 0.1542(2) 0.7909(2) 0.43937(7) 0.0492(7) Uani 1 1 d D . . . .
H60A H 0.120011 0.789139 0.420164 0.059 Uiso 1 1 calc R U . . .
H60B H 0.174011 0.854649 0.443543 0.059 Uiso 1 1 calc R U . . .
C6 C 0.5470(3) 0.5853(3) 0.75918(7) 0.0576(9) Uani 1 1 d . . . . .
H6A H 0.559132 0.569317 0.778758 0.069 Uiso 1 1 calc R U . . .
C8 C 0.6066(2) 0.6439(2) 0.71514(7) 0.0489(7) Uani 1 1 d . . . . .
H8A H 0.659933 0.667329 0.704370 0.059 Uiso 1 1 calc R U . . .
C59 C 0.3038(3) 0.7571(2) 0.41687(8) 0.0582(8) Uani 1 1 d . . . . .
H59A H 0.321255 0.822668 0.417637 0.070 Uiso 1 1 calc R U . . .
H59B H 0.269607 0.744374 0.398091 0.070 Uiso 1 1 calc R U . . .
C57 C 0.4513(2) 0.5475(3) 0.41844(8) 0.0610(9) Uani 1 1 d D . . . .
H57A H 0.469875 0.539476 0.439056 0.073 Uiso 1 1 calc R U . . .
H57B H 0.510161 0.571620 0.408555 0.073 Uiso 1 1 calc R U . . .
O21 O 0.1106(3) 0.4199(3) 0.79604(9) 0.1112(12) Uani 1 1 d . . . . .
C41 C 0.2490(2) 0.0655(2) 0.59200(8) 0.0572(9) Uani 1 1 d . . . . .
H41 H 0.273384 0.006923 0.587096 0.069 Uiso 1 1 calc R U . . .
C7 C 0.6231(2) 0.6213(2) 0.74369(7) 0.0576(9) Uani 1 1 d . . . . .
H7A H 0.687295 0.630647 0.752635 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1156(2) 0.1738(2) 0.59238(7) 0.0508(8) Uani 1 1 d . . . . .
H39 H 0.048370 0.189642 0.587200 0.061 Uiso 1 1 calc R U . . .
C58 C 0.3956(2) 0.7009(3) 0.42031(8) 0.0609(9) Uani 1 1 d . . . . .
H58A H 0.445984 0.720715 0.406506 0.073 Uiso 1 1 calc R U . . .
H58B H 0.424977 0.707645 0.440010 0.073 Uiso 1 1 calc R U . . .
C34 C 0.3770(3) 0.1323(2) 0.48901(8) 0.0665(10) Uani 1 1 d . . . . .
H34A H 0.348969 0.132883 0.469280 0.100 Uiso 1 1 calc R U . . .
H34B H 0.341644 0.086777 0.500274 0.100 Uiso 1 1 calc R U . . .
H34C H 0.448386 0.116855 0.488835 0.100 Uiso 1 1 calc R U . . .
C54 C 0.2222(3) 0.3019(2) 0.42711(9) 0.0609(9) Uani 1 1 d . . . . .
H54A H 0.195342 0.244919 0.418433 0.073 Uiso 1 1 calc R U . . .
H54B H 0.251950 0.287245 0.446323 0.073 Uiso 1 1 calc R U . . .
C51 C 0.8612(2) 0.3416(3) 0.71128(9) 0.0695(11) Uani 1 1 d . . . . .
H51A H 0.879458 0.404653 0.715956 0.104 Uiso 1 1 calc R U . . .
H51B H 0.913309 0.314244 0.699713 0.104 Uiso 1 1 calc R U . . .
H51C H 0.854999 0.306679 0.729066 0.104 Uiso 1 1 calc R U . . .
C13 C 0.5437(3) 0.9793(2) 0.60564(8) 0.0653(10) Uani 1 1 d . . . . .
H13A H 0.574338 1.034608 0.611889 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1515(3) 0.0885(2) 0.58553(8) 0.0636(10) Uani 1 1 d . . . . .
H40 H 0.108118 0.045510 0.576245 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5105(3) 1.0519(2) 0.55732(8) 0.0647(9) Uani 1 1 d . . . . .
H17A H 0.578274 1.056319 0.549977 0.097 Uiso 1 1 calc R U . . .
H17B H 0.494058 1.108572 0.567243 0.097 Uiso 1 1 calc R U . . .
H17C H 0.462281 1.041994 0.541280 0.097 Uiso 1 1 calc R U . . .
C12 C 0.5388(3) 0.9076(2) 0.62476(8) 0.0664(10) Uani 1 1 d . . . . .
H12A H 0.565493 0.914477 0.643817 0.080 Uiso 1 1 calc R U . . .
O19 O 0.3399(3) 0.6549(4) 0.82204(9) 0.145(2) Uani 1 1 d . . . . .
C69 C -0.0677(3) 0.6971(3) 0.76669(8) 0.0670(10) Uani 1 1 d . . . . .
H69A H -0.068300 0.688059 0.745621 0.080 Uiso 1 1 calc R U . . .
H69B H -0.118274 0.744246 0.770819 0.080 Uiso 1 1 calc R U . . .
O20 O 0.2974(3) 0.4656(4) 0.81735(10) 0.1303(16) Uani 1 1 d . . . . .
C68 C -0.0974(3) 0.6087(3) 0.78084(8) 0.0766(12) Uani 1 1 d D . . . .
H68A H -0.095750 0.614916 0.802021 0.092 Uiso 1 1 calc R U . . .
H68B H -0.165499 0.589635 0.774208 0.092 Uiso 1 1 calc R U . . .
C67 C -0.0460(3) 0.4555(3) 0.78200(8) 0.0696(11) Uani 1 1 d . . . . .
H67A H -0.057709 0.457482 0.802861 0.084 Uiso 1 1 calc R U . . .
H67B H -0.107926 0.432884 0.772090 0.084 Uiso 1 1 calc R U . . .
C56 C 0.4194(3) 0.4590(3) 0.40558(9) 0.0708(11) Uani 1 1 d . . . . .
H56A H 0.396903 0.468358 0.385308 0.085 Uiso 1 1 calc R U . . .
H56B H 0.476726 0.416226 0.405934 0.085 Uiso 1 1 calc R U . . .
C55 C 0.3000(3) 0.3410(3) 0.40864(9) 0.0642(10) Uani 1 1 d . . . . .
H55A H 0.354544 0.296125 0.406303 0.077 Uiso 1 1 calc R U . . .
H55B H 0.270242 0.355028 0.389380 0.077 Uiso 1 1 calc R U . . .
O23 O 0.8621(3) 0.9655(5) 0.66410(13) 0.183(3) Uani 1 1 d . . . . .
C70 C 0.0640(5) 0.8043(3) 0.76205(12) 0.112(2) Uani 1 1 d D . . . .
H70A H 0.009882 0.850281 0.760305 0.134 Uiso 1 1 calc R U . . .
H70B H 0.083302 0.786744 0.742475 0.134 Uiso 1 1 calc R U . . .
C66 C 0.0349(4) 0.3944(3) 0.77673(11) 0.0889(14) Uani 1 1 d . . . . .
H66A H 0.014539 0.330477 0.780036 0.107 Uiso 1 1 calc R U . . .
H66B H 0.056862 0.400433 0.756738 0.107 Uiso 1 1 calc R U . . .
C73 C 0.3865(5) 0.7344(8) 0.81253(17) 0.208(6) Uani 1 1 d D . . . .
H73A H 0.422843 0.721495 0.794811 0.249 Uiso 1 1 calc R U . . .
H73B H 0.435402 0.756488 0.827392 0.249 Uiso 1 1 calc R U . . .
C77 C 0.7971(4) 0.9154(5) 0.67695(17) 0.122(2) Uani 1 1 d . . . . .
H77A H 0.770811 0.869214 0.663160 0.147 Uiso 1 1 calc R U . . .
H77B H 0.740152 0.954571 0.682201 0.147 Uiso 1 1 calc R U . . .
C72 C 0.3066(8) 0.8064(7) 0.80655(19) 0.205(6) Uani 1 1 d . . . . .
H72A H 0.274843 0.822084 0.824796 0.245 Uiso 1 1 calc R U . . .
H72B H 0.339248 0.862157 0.799391 0.245 Uiso 1 1 calc R U . . .
C76 C 0.8350(6) 0.8685(4) 0.70282(14) 0.120(2) Uani 1 1 d . . . . .
H76A H 0.907602 0.860109 0.701803 0.180 Uiso 1 1 calc R U . . .
H76B H 0.802367 0.808897 0.704209 0.180 Uiso 1 1 calc R U . . .
H76C H 0.820297 0.905008 0.719782 0.180 Uiso 1 1 calc R U . . .
C71 C 0.1561(7) 0.8450(4) 0.77900(18) 0.152(3) Uani 1 1 d . . . . .
H71A H 0.186248 0.893442 0.767274 0.183 Uiso 1 1 calc R U . . .
H71B H 0.133014 0.873506 0.796866 0.183 Uiso 1 1 calc R U . . .
C74 C 0.4013(4) 0.5771(8) 0.83363(13) 0.186(6) Uani 1 1 d D . . . .
H74A H 0.454147 0.567655 0.819521 0.223 Uiso 1 1 calc R U . . .
H74B H 0.436014 0.601015 0.851181 0.223 Uiso 1 1 calc R U . . .
C78 C 0.8271(7) 1.0324(8) 0.6388(3) 0.191(4) Uani 1 1 d . . . . .
H78A H 0.755178 1.048174 0.639862 0.229 Uiso 1 1 calc R U . . .
H78B H 0.867506 1.088984 0.638928 0.229 Uiso 1 1 calc R U . . .
C79 C 0.8453(9) 0.9791(8) 0.6153(3) 0.249(7) Uani 1 1 d . . . . .
H79A H 0.810145 1.004646 0.598344 0.373 Uiso 1 1 calc R U . . .
H79B H 0.821103 0.917108 0.618697 0.373 Uiso 1 1 calc R U . . .
H79C H 0.917464 0.977609 0.612201 0.373 Uiso 1 1 calc R U . . .
C80 C -0.0192(3) 1.0040(3) 0.51253(10) 0.0805(13) Uani 1 1 d D . . . .
C81 C -0.0657(4) 0.9145(4) 0.51696(14) 0.118(2) Uani 1 1 d D . . . .
N14 N -0.1102(9) 0.9328(8) 0.5417(3) 0.262(5) Uiso 1 1 d . . . . .
C75 C 0.3688(8) 0.4867(9) 0.8412(3) 0.232(6) Uiso 1 1 d D . . . .
H75A H 0.335698 0.486365 0.859886 0.279 Uiso 1 1 calc R U . . .
H75B H 0.425498 0.443129 0.841935 0.279 Uiso 1 1 calc R U . . .
C64 C 0.2524(8) 0.3824(7) 0.8208(2) 0.167(3) Uiso 1 1 d . . . . .
H64A H 0.305422 0.335216 0.821018 0.200 Uiso 1 1 calc R U . . .
H64B H 0.221973 0.381632 0.839846 0.200 Uiso 1 1 calc R U . . .
C65 C 0.1815(7) 0.3582(7) 0.8010(2) 0.165(3) Uiso 1 1 d . . . . .
H65A H 0.214260 0.344985 0.782753 0.198 Uiso 1 1 calc R U . . .
H65B H 0.149504 0.301222 0.807438 0.198 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K1 O4 2.6573(18) . ?
K1 O11 2.8042(18) . ?
K1 O12 2.905(2) . ?
K1 O16 2.853(2) . ?
K1 O15 2.825(2) . ?
K1 O14 2.807(2) . ?
K1 O13 2.832(2) . ?
S1 O8 1.4769(17) . ?
S1 O7 1.4701(17) . ?
S1 O10 1.4777(17) . ?
S1 O9 1.4783(16) . ?
K2 O6 3.078(2) 2_556 ?
K2 O1 2.732(2) . ?
K2 O22 2.856(3) . ?
K2 O18 2.754(3) . ?
K2 O17 2.707(3) . ?
K2 O21 2.800(4) . ?
K2 O19 2.701(3) . ?
K2 O20 2.852(4) . ?
O4 C27 1.229(3) . ?
O5 C37 1.222(3) . ?
O11 C63 1.422(4) . ?
O11 C52 1.419(3) . ?
O12 C53 1.430(4) . ?
O12 C54 1.418(4) . ?
O16 C62 1.416(3) . ?
O16 C61 1.419(4) . ?
O2 C10 1.221(3) . ?
O3 C20 1.224(3) . ?
O6 C44 1.223(3) . ?
N7 H7 0.8800 . ?
N7 C21 1.414(3) . ?
N7 C20 1.382(3) . ?
N1 C35 1.466(3) . ?
N1 C18 1.470(3) . ?
N1 C1 1.468(3) . ?
O15 C60 1.410(4) . ?
O15 C59 1.419(4) . ?
N11 H11 0.8800 . ?
N11 C38 1.417(3) . ?
N11 C37 1.379(3) . ?
N9 H9 0.8800 . ?
N9 C28 1.411(3) . ?
N9 C27 1.364(3) . ?
O14 C57 1.434(4) . ?
O14 C58 1.415(4) . ?
O1 C3 1.223(3) . ?
N8 H8 0.8800 . ?
N8 C26 1.415(3) . ?
N8 C27 1.371(3) . ?
N13 H13 0.8800 . ?
N13 C44 1.374(3) . ?
N13 C45 1.415(3) . ?
N12 H12 0.8800 . ?
N12 C44 1.372(3) . ?
N12 C43 1.415(3) . ?
O13 C56 1.428(4) . ?
O13 C55 1.413(4) . ?
N4 H4 0.8800 . ?
N4 C10 1.365(4) . ?
N4 C9 1.416(3) . ?
N6 H6 0.8800 . ?
N6 C20 1.350(3) . ?
N6 C19 1.458(3) . ?
N2 H2 0.8800 . ?
N2 C3 1.360(3) . ?
N2 C2 1.454(4) . ?
N3 H3 0.8800 . ?
N3 C3 1.375(3) . ?
N3 C4 1.410(3) . ?
N10 H10 0.8800 . ?
N10 C37 1.357(3) . ?
N10 C36 1.449(3) . ?
O22 C68 1.416(5) . ?
O22 C67 1.437(5) . ?
C21 C26 1.408(4) . ?
C21 C22 1.395(4) . ?
N5 H5 0.8800 . ?
N5 C11 1.404(4) . ?
N5 C10 1.369(3) . ?
C38 C43 1.401(3) . ?
C38 C39 1.388(4) . ?
C26 C25 1.391(4) . ?
C28 C33 1.382(4) . ?
C28 C29 1.393(3) . ?
C45 C50 1.379(4) . ?
C45 C46 1.391(4) . ?
C43 C42 1.390(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.512(4) . ?
C11 C16 1.376(4) . ?
C11 C12 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.385(4) . ?
C30 C31 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.386(4) . ?
C4 C9 1.404(4) . ?
C4 C5 1.400(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.508(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(4) . ?
C9 C8 1.391(4) . ?
C29 H29 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(4) . ?
C31 C32 1.389(4) . ?
C31 C34 1.504(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(4) . ?
C48 C49 1.375(4) . ?
C48 C47 1.383(5) . ?
C48 C51 1.511(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.386(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.487(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C23 H23 0.9500 . ?
O18 C72 1.417(10) . ?
O18 C71 1.425(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C82 1.373(4) . ?
C82 C13 1.370(5) . ?
C82 C17 1.504(4) . ?
C49 H49 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C6 1.386(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
O17 C69 1.461(5) . ?
O17 C70 1.356(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.483(5) . ?
C47 H47 0.9500 . ?
C32 H32 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.484(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C6 H6A 0.9500 . ?
C6 C7 1.372(5) . ?
C8 H8A 0.9500 . ?
C8 C7 1.381(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.481(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.486(6) . ?
O21 C66 1.380(6) . ?
O21 C65 1.324(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.367(5) . ?
C7 H7A 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.382(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.487(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13A 0.9500 . ?
C13 C12 1.381(5) . ?
C40 H40 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9500 . ?
O19 C73 1.400(11) . ?
O19 C74 1.496(10) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.514(6) . ?
O20 C75 1.471(11) . ?
O20 C64 1.372(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.431(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O23 C77 1.299(7) . ?
O23 C78 1.590(11) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.557(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.520(16) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.463(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.444(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.374(14) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C80 1.297(10) 3_576 ?
C80 C81 1.470(7) . ?
C81 N14 1.341(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.344(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?

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
O4 K1 O11 100.59(6) . . ?
O4 K1 O12 119.08(6) . . ?
O4 K1 O16 96.93(6) . . ?
O4 K1 O15 87.60(6) . . ?
O4 K1 O14 101.11(7) . . ?
O4 K1 O13 105.29(6) . . ?
O11 K1 O12 59.23(6) . . ?
O11 K1 O16 59.43(6) . . ?
O11 K1 O15 118.78(6) . . ?
O11 K1 O14 158.09(6) . . ?
O11 K1 O13 116.90(7) . . ?
O16 K1 O12 112.57(6) . . ?
O15 K1 O12 153.32(6) . . ?
O15 K1 O16 59.36(6) . . ?
O15 K1 O13 118.83(7) . . ?
O14 K1 O12 111.52(6) . . ?
O14 K1 O16 114.64(7) . . ?
O14 K1 O15 59.36(6) . . ?
O14 K1 O13 59.50(7) . . ?
O13 K1 O12 57.82(6) . . ?
O13 K1 O16 157.69(6) . . ?
O8 S1 O10 109.35(10) . . ?
O8 S1 O9 109.21(9) . . ?
O7 S1 O8 109.45(10) . . ?
O7 S1 O10 109.93(10) . . ?
O7 S1 O9 109.76(10) . . ?
O10 S1 O9 109.13(10) . . ?
O1 K2 O6 161.52(7) . 2_556 ?
O1 K2 O22 86.53(7) . . ?
O1 K2 O18 80.22(8) . . ?
O1 K2 O21 89.66(11) . . ?
O1 K2 O20 90.73(11) . . ?
O22 K2 O6 88.58(6) . 2_556 ?
O18 K2 O6 86.85(8) . 2_556 ?
O18 K2 O22 119.97(13) . . ?
O18 K2 O21 169.88(11) . . ?
O18 K2 O20 121.55(16) . . ?
O17 K2 O6 71.44(8) . 2_556 ?
O17 K2 O1 90.69(8) . . ?
O17 K2 O22 60.60(11) . . ?
O17 K2 O18 61.32(14) . . ?
O17 K2 O21 119.49(13) . . ?
O17 K2 O20 176.99(14) . . ?
O21 K2 O6 103.04(10) . 2_556 ?
O21 K2 O22 59.03(10) . . ?
O21 K2 O20 57.87(14) . . ?
O19 K2 O6 88.53(9) . 2_556 ?
O19 K2 O1 97.06(10) . . ?
O19 K2 O22 176.01(11) . . ?
O19 K2 O18 62.60(18) . . ?
O19 K2 O17 120.89(17) . . ?
O19 K2 O21 119.06(16) . . ?
O19 K2 O20 61.53(18) . . ?
O20 K2 O6 107.34(11) . 2_556 ?
O20 K2 O22 116.85(13) . . ?
C27 O4 K1 163.63(17) . . ?
C63 O11 K1 118.46(16) . . ?
C52 O11 K1 118.77(16) . . ?
C52 O11 C63 111.4(2) . . ?
C53 O12 K1 109.84(16) . . ?
C54 O12 K1 114.37(18) . . ?
C54 O12 C53 112.4(2) . . ?
C62 O16 K1 108.61(17) . . ?
C62 O16 C61 111.5(2) . . ?
C61 O16 K1 109.89(15) . . ?
C44 O6 K2 119.21(18) . 2_546 ?
C21 N7 H7 116.8 . . ?
C20 N7 H7 116.8 . . ?
C20 N7 C21 126.5(2) . . ?
C35 N1 C18 110.4(2) . . ?
C35 N1 C1 109.7(2) . . ?
C1 N1 C18 110.8(2) . . ?
C60 O15 K1 117.07(17) . . ?
C60 O15 C59 111.6(2) . . ?
C59 O15 K1 114.88(19) . . ?
C38 N11 H11 117.5 . . ?
C37 N11 H11 117.5 . . ?
C37 N11 C38 125.0(2) . . ?
C28 N9 H9 117.6 . . ?
C27 N9 H9 117.6 . . ?
C27 N9 C28 124.82(19) . . ?
C57 O14 K1 109.05(18) . . ?
C58 O14 K1 114.41(18) . . ?
C58 O14 C57 112.9(3) . . ?
C3 O1 K2 166.46(19) . . ?
C26 N8 H8 117.6 . . ?
C27 N8 H8 117.6 . . ?
C27 N8 C26 124.7(2) . . ?
C44 N13 H13 117.6 . . ?
C44 N13 C45 124.8(2) . . ?
C45 N13 H13 117.6 . . ?
C44 N12 H12 117.4 . . ?
C44 N12 C43 125.2(2) . . ?
C43 N12 H12 117.4 . . ?
C56 O13 K1 116.9(2) . . ?
C55 O13 K1 120.04(17) . . ?
C55 O13 C56 112.4(3) . . ?
C10 N4 H4 118.0 . . ?
C10 N4 C9 124.1(2) . . ?
C9 N4 H4 118.0 . . ?
C20 N6 H6 119.6 . . ?
C20 N6 C19 120.8(2) . . ?
C19 N6 H6 119.6 . . ?
C3 N2 H2 119.2 . . ?
C3 N2 C2 121.6(2) . . ?
C2 N2 H2 119.2 . . ?
C3 N3 H3 116.4 . . ?
C3 N3 C4 127.3(2) . . ?
C4 N3 H3 116.4 . . ?
C37 N10 H10 119.4 . . ?
C37 N10 C36 121.2(2) . . ?
C36 N10 H10 119.4 . . ?
C68 O22 K2 107.4(2) . . ?
C68 O22 C67 111.0(3) . . ?
C67 O22 K2 109.6(2) . . ?
C26 C21 N7 119.2(2) . . ?
C22 C21 N7 122.0(2) . . ?
C22 C21 C26 118.8(2) . . ?
C11 N5 H5 116.4 . . ?
C10 N5 H5 116.4 . . ?
C10 N5 C11 127.3(2) . . ?
C43 C38 N11 119.5(2) . . ?
C39 C38 N11 121.3(2) . . ?
C39 C38 C43 119.1(2) . . ?
C21 C26 N8 119.6(2) . . ?
C25 C26 N8 120.7(2) . . ?
C25 C26 C21 119.7(2) . . ?
O6 C44 N13 123.8(2) . . ?
O6 C44 N12 124.1(2) . . ?
N12 C44 N13 112.1(2) . . ?
C33 C28 N9 118.6(2) . . ?
C33 C28 C29 119.0(2) . . ?
C29 C28 N9 122.4(2) . . ?
O5 C37 N11 123.8(2) . . ?
O5 C37 N10 123.2(2) . . ?
N10 C37 N11 113.0(2) . . ?
O4 C27 N9 123.7(2) . . ?
O4 C27 N8 123.9(2) . . ?
N9 C27 N8 112.3(2) . . ?
C50 C45 N13 118.8(2) . . ?
C50 C45 C46 118.6(2) . . ?
C46 C45 N13 122.5(2) . . ?
C38 C43 N12 119.6(2) . . ?
C42 C43 N12 121.0(2) . . ?
C42 C43 C38 119.3(2) . . ?
N1 C35 H35A 108.8 . . ?
N1 C35 H35B 108.8 . . ?
N1 C35 C36 113.9(2) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
O3 C20 N7 123.2(2) . . ?
O3 C20 N6 123.1(2) . . ?
N6 C20 N7 113.6(2) . . ?
C16 C11 N5 116.8(2) . . ?
C16 C11 C12 117.6(3) . . ?
C12 C11 N5 125.5(3) . . ?
O2 C10 N4 124.0(3) . . ?
O2 C10 N5 123.7(3) . . ?
N4 C10 N5 112.3(2) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C31 C30 C29 122.4(2) . . ?
O1 C3 N2 123.0(3) . . ?
O1 C3 N3 123.6(2) . . ?
N2 C3 N3 113.4(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C28 C33 H33 119.6 . . ?
C28 C33 C32 120.7(2) . . ?
C32 C33 H33 119.6 . . ?
C9 C4 N3 118.4(2) . . ?
C5 C4 N3 122.8(3) . . ?
C5 C4 C9 118.8(3) . . ?
N1 C18 H18A 108.9 . . ?
N1 C18 H18B 108.9 . . ?
N1 C18 C19 113.4(2) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C11 C16 H16 119.4 . . ?
C11 C16 C15 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C4 C9 N4 119.4(2) . . ?
C8 C9 N4 120.6(3) . . ?
C8 C9 C4 120.0(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C45 C50 H50 119.6 . . ?
C45 C50 C49 120.8(3) . . ?
C49 C50 H50 119.6 . . ?
C30 C31 C32 117.4(3) . . ?
C30 C31 C34 121.5(3) . . ?
C32 C31 C34 121.1(3) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.2(2) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C49 C48 C47 117.3(3) . . ?
C49 C48 C51 121.2(3) . . ?
C47 C48 C51 121.5(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42 119.6 . . ?
O11 C63 H63A 109.9 . . ?
O11 C63 H63B 109.9 . . ?
O11 C63 C62 108.9(2) . . ?
H63A C63 H63B 108.3 . . ?
C62 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
N2 C2 C1 112.2(2) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C72 O18 K2 112.4(5) . . ?
C72 O18 C71 116.2(6) . . ?
C71 O18 K2 116.6(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(3) . . ?
C47 C46 H46 120.2 . . ?
N10 C36 C35 112.5(2) . . ?
N10 C36 H36A 109.1 . . ?
N10 C36 H36B 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C16 C15 H15 119.2 . . ?
C82 C15 C16 121.6(3) . . ?
C82 C15 H15 119.2 . . ?
C15 C82 C17 121.0(3) . . ?
C13 C82 C15 116.8(3) . . ?
C13 C82 C17 122.1(3) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5A 120.0 . . ?
N6 C19 C18 113.2(2) . . ?
N6 C19 H19A 108.9 . . ?
N6 C19 H19B 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
O16 C62 C63 108.9(2) . . ?
O16 C62 H62A 109.9 . . ?
O16 C62 H62B 109.9 . . ?
C63 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C69 O17 K2 117.1(2) . . ?
C70 O17 K2 119.5(4) . . ?
C70 O17 C69 114.9(4) . . ?
O16 C61 H61A 110.1 . . ?
O16 C61 H61B 110.1 . . ?
O16 C61 C60 108.2(2) . . ?
H61A C61 H61B 108.4 . . ?
C60 C61 H61A 110.1 . . ?
C60 C61 H61B 110.1 . . ?
C48 C47 H47 118.8 . . ?
C46 C47 C48 122.4(3) . . ?
C46 C47 H47 118.8 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
O11 C52 H52A 109.9 . . ?
O11 C52 H52B 109.9 . . ?
O11 C52 C53 109.0(2) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
O12 C53 C52 109.2(2) . . ?
O12 C53 H53A 109.8 . . ?
O12 C53 H53B 109.8 . . ?
C52 C53 H53A 109.8 . . ?
C52 C53 H53B 109.8 . . ?
H53A C53 H53B 108.3 . . ?
O15 C60 C61 109.2(3) . . ?
O15 C60 H60A 109.8 . . ?
O15 C60 H60B 109.8 . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6A 119.7 . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8A 119.9 . . ?
O15 C59 H59A 110.1 . . ?
O15 C59 H59B 110.1 . . ?
O15 C59 C58 107.8(3) . . ?
H59A C59 H59B 108.5 . . ?
C58 C59 H59A 110.1 . . ?
C58 C59 H59B 110.1 . . ?
O14 C57 H57A 110.3 . . ?
O14 C57 H57B 110.3 . . ?
O14 C57 C56 107.3(3) . . ?
H57A C57 H57B 108.5 . . ?
C56 C57 H57A 110.3 . . ?
C56 C57 H57B 110.3 . . ?
C66 O21 K2 116.4(3) . . ?
C65 O21 K2 118.5(5) . . ?
C65 O21 C66 115.5(6) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 C42 119.7(3) . . ?
C40 C41 H41 120.1 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
O14 C58 C59 107.8(3) . . ?
O14 C58 H58A 110.1 . . ?
O14 C58 H58B 110.1 . . ?
C59 C58 H58A 110.1 . . ?
C59 C58 H58B 110.1 . . ?
H58A C58 H58B 108.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O12 C54 H54A 109.9 . . ?
O12 C54 H54B 109.9 . . ?
O12 C54 C55 109.0(3) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C82 C13 H13A 118.9 . . ?
C82 C13 C12 122.3(3) . . ?
C12 C13 H13A 118.9 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C82 C17 H17A 109.5 . . ?
C82 C17 H17B 109.5 . . ?
C82 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C73 O19 K2 118.2(5) . . ?
C73 O19 C74 120.4(6) . . ?
C74 O19 K2 113.9(5) . . ?
O17 C69 H69A 108.9 . . ?
O17 C69 H69B 108.9 . . ?
O17 C69 C68 113.5(3) . . ?
H69A C69 H69B 107.7 . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
C75 O20 K2 119.5(5) . . ?
C64 O20 K2 114.0(5) . . ?
C64 O20 C75 112.0(7) . . ?
O22 C68 C69 103.8(3) . . ?
O22 C68 H68A 111.0 . . ?
O22 C68 H68B 111.0 . . ?
C69 C68 H68A 111.0 . . ?
C69 C68 H68B 111.0 . . ?
H68A C68 H68B 109.0 . . ?
O22 C67 H67A 109.4 . . ?
O22 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C66 C67 O22 111.1(3) . . ?
C66 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
O13 C56 C57 109.9(3) . . ?
O13 C56 H56A 109.7 . . ?
O13 C56 H56B 109.7 . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
O13 C55 C54 109.7(3) . . ?
O13 C55 H55A 109.7 . . ?
O13 C55 H55B 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C77 O23 C78 120.4(6) . . ?
O17 C70 H70A 109.9 . . ?
O17 C70 H70B 109.9 . . ?
O17 C70 C71 108.9(5) . . ?
H70A C70 H70B 108.3 . . ?
C71 C70 H70A 109.9 . . ?
C71 C70 H70B 109.9 . . ?
O21 C66 C67 104.9(4) . . ?
O21 C66 H66A 110.8 . . ?
O21 C66 H66B 110.8 . . ?
C67 C66 H66A 110.8 . . ?
C67 C66 H66B 110.8 . . ?
H66A C66 H66B 108.8 . . ?
O19 C73 H73A 109.9 . . ?
O19 C73 H73B 109.9 . . ?
O19 C73 C72 108.7(5) . . ?
H73A C73 H73B 108.3 . . ?
C72 C73 H73A 109.9 . . ?
C72 C73 H73B 109.9 . . ?
O23 C77 H77A 108.4 . . ?
O23 C77 H77B 108.4 . . ?
O23 C77 C76 115.4(6) . . ?
H77A C77 H77B 107.5 . . ?
C76 C77 H77A 108.4 . . ?
C76 C77 H77B 108.4 . . ?
O18 C72 C73 113.7(6) . . ?
O18 C72 H72A 108.8 . . ?
O18 C72 H72B 108.8 . . ?
C73 C72 H72A 108.8 . . ?
C73 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O18 C71 C70 113.2(5) . . ?
O18 C71 H71A 108.9 . . ?
O18 C71 H71B 108.9 . . ?
C70 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
H71A C71 H71B 107.8 . . ?
O19 C74 H74A 105.1 . . ?
O19 C74 H74B 105.1 . . ?
H74A C74 H74B 105.9 . . ?
C75 C74 O19 128.7(6) . . ?
C75 C74 H74A 105.1 . . ?
C75 C74 H74B 105.1 . . ?
O23 C78 H78A 111.7 . . ?
O23 C78 H78B 111.7 . . ?
H78A C78 H78B 109.4 . . ?
C79 C78 O23 100.5(10) . . ?
C79 C78 H78A 111.7 . . ?
C79 C78 H78B 111.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C80 C81 103.2(5) 3_576 . ?
N14 C81 C80 98.2(7) . . ?
O20 C75 H75A 111.4 . . ?
O20 C75 H75B 111.4 . . ?
C74 C75 O20 101.6(7) . . ?
C74 C75 H75A 111.4 . . ?
C74 C75 H75B 111.4 . . ?
H75A C75 H75B 109.3 . . ?
O20 C64 H64A 108.0 . . ?
O20 C64 H64B 108.0 . . ?
H64A C64 H64B 107.3 . . ?
C65 C64 O20 117.1(9) . . ?
C65 C64 H64A 108.0 . . ?
C65 C64 H64B 108.0 . . ?
O21 C65 C64 114.9(9) . . ?
O21 C65 H65A 108.5 . . ?
O21 C65 H65B 108.5 . . ?
C64 C65 H65A 108.5 . . ?
C64 C65 H65B 108.5 . . ?
H65A C65 H65B 107.5 . . ?

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
K1 O4 C27 N9 57.9(7) . . . . ?
K1 O4 C27 N8 -121.8(5) . . . . ?
K1 O11 C63 C62 -32.7(3) . . . . ?
K1 O11 C52 C53 40.2(3) . . . . ?
K1 O12 C53 C52 57.2(2) . . . . ?
K1 O12 C54 C55 -52.1(3) . . . . ?
K1 O16 C62 C63 -62.7(2) . . . . ?
K1 O16 C61 C60 60.5(2) . . . . ?
K1 O15 C60 C61 38.5(3) . . . . ?
K1 O15 C59 C58 -48.7(3) . . . . ?
K1 O14 C57 C56 65.5(3) . . . . ?
K1 O14 C58 C59 -53.2(3) . . . . ?
K1 O13 C56 C57 30.2(4) . . . . ?
K1 O13 C55 C54 -40.4(3) . . . . ?
K2 O6 C44 N13 100.9(3) 2_546 . . . ?
K2 O6 C44 N12 -79.5(3) 2_546 . . . ?
K2 O1 C3 N2 -18.9(11) . . . . ?
K2 O1 C3 N3 160.9(7) . . . . ?
K2 O22 C68 C69 64.4(3) . . . . ?
K2 O22 C67 C66 -53.0(4) . . . . ?
K2 O18 C72 C73 44.4(6) . . . . ?
K2 O18 C71 C70 -31.3(6) . . . . ?
K2 O17 C69 C68 26.1(4) . . . . ?
K2 O17 C70 C71 -46.4(5) . . . . ?
K2 O21 C66 C67 -52.9(4) . . . . ?
K2 O21 C65 C64 37.7(11) . . . . ?
K2 O19 C73 C72 40.8(6) . . . . ?
K2 O19 C74 C75 -22.4(10) . . . . ?
K2 O20 C75 C74 -40.1(10) . . . . ?
K2 O20 C64 C65 36.9(11) . . . . ?
O11 C63 C62 O16 64.8(3) . . . . ?
O11 C52 C53 O12 -65.8(3) . . . . ?
O12 C54 C55 O13 60.6(4) . . . . ?
O16 C61 C60 O15 -67.2(3) . . . . ?
N7 C21 C26 N8 1.9(3) . . . . ?
N7 C21 C26 C25 -175.7(2) . . . . ?
N7 C21 C22 C23 177.0(2) . . . . ?
N1 C35 C36 N10 62.2(3) . . . . ?
N1 C18 C19 N6 68.0(3) . . . . ?
N1 C1 C2 N2 66.5(3) . . . . ?
O15 C59 C58 O14 67.7(4) . . . . ?
N11 C38 C43 N12 -1.0(4) . . . . ?
N11 C38 C43 C42 -177.9(2) . . . . ?
N11 C38 C39 C40 179.5(3) . . . . ?
N9 C28 C33 C32 -177.8(2) . . . . ?
N9 C28 C29 C30 177.6(2) . . . . ?
O14 C57 C56 O13 -64.3(4) . . . . ?
N8 C26 C25 C24 -179.7(2) . . . . ?
N13 C45 C50 C49 -178.3(3) . . . . ?
N13 C45 C46 C47 178.3(3) . . . . ?
N12 C43 C42 C41 -177.9(3) . . . . ?
N4 C9 C8 C7 179.1(3) . . . . ?
N3 C4 C9 N4 1.0(4) . . . . ?
N3 C4 C9 C8 -178.7(2) . . . . ?
N3 C4 C5 C6 179.5(3) . . . . ?
O22 C67 C66 O21 71.7(4) . . . . ?
C21 N7 C20 O3 3.1(4) . . . . ?
C21 N7 C20 N6 -178.4(2) . . . . ?
C21 C26 C25 C24 -2.2(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
N5 C11 C16 C15 178.1(3) . . . . ?
N5 C11 C12 C13 -178.3(3) . . . . ?
C38 N11 C37 O5 8.0(4) . . . . ?
C38 N11 C37 N10 -172.2(2) . . . . ?
C38 C43 C42 C41 -1.1(4) . . . . ?
C38 C39 C40 C41 -2.1(6) . . . . ?
C26 N8 C27 O4 -0.3(4) . . . . ?
C26 N8 C27 N9 180.0(2) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
C26 C25 C24 C23 0.9(4) . . . . ?
C44 N13 C45 C50 -146.9(3) . . . . ?
C44 N13 C45 C46 35.7(4) . . . . ?
C44 N12 C43 C38 153.5(3) . . . . ?
C44 N12 C43 C42 -29.7(4) . . . . ?
C28 N9 C27 O4 1.4(4) . . . . ?
C28 N9 C27 N8 -178.9(2) . . . . ?
C28 C33 C32 C31 0.2(4) . . . . ?
C37 N11 C38 C43 -153.2(2) . . . . ?
C37 N11 C38 C39 29.3(4) . . . . ?
C37 N10 C36 C35 113.8(3) . . . . ?
C27 N9 C28 C33 -140.1(2) . . . . ?
C27 N9 C28 C29 43.0(4) . . . . ?
C27 N8 C26 C21 141.7(2) . . . . ?
C27 N8 C26 C25 -40.7(3) . . . . ?
C45 N13 C44 O6 6.4(4) . . . . ?
C45 N13 C44 N12 -173.3(2) . . . . ?
C45 C50 C49 C48 -0.6(5) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C43 N12 C44 O6 -8.6(4) . . . . ?
C43 N12 C44 N13 171.1(2) . . . . ?
C43 C38 C39 C40 2.0(5) . . . . ?
C43 C42 C41 C40 1.0(5) . . . . ?
C35 N1 C18 C19 -162.9(2) . . . . ?
C35 N1 C1 C2 80.6(3) . . . . ?
C20 N7 C21 C26 -161.4(2) . . . . ?
C20 N7 C21 C22 21.1(4) . . . . ?
C20 N6 C19 C18 116.4(3) . . . . ?
C11 N5 C10 O2 -3.0(4) . . . . ?
C11 N5 C10 N4 176.3(3) . . . . ?
C11 C16 C15 C82 0.7(5) . . . . ?
C10 N4 C9 C4 134.3(3) . . . . ?
C10 N4 C9 C8 -46.0(4) . . . . ?
C10 N5 C11 C16 173.9(3) . . . . ?
C10 N5 C11 C12 -10.0(5) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C3 N2 C2 C1 131.2(3) . . . . ?
C3 N3 C4 C9 -157.0(3) . . . . ?
C3 N3 C4 C5 24.5(4) . . . . ?
C25 C24 C23 C22 0.6(4) . . . . ?
C33 C28 C29 C30 0.8(4) . . . . ?
C4 N3 C3 O1 -0.7(5) . . . . ?
C4 N3 C3 N2 179.1(3) . . . . ?
C4 C9 C8 C7 -1.2(4) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C18 N1 C35 C36 77.9(3) . . . . ?
C18 N1 C1 C2 -157.3(2) . . . . ?
C16 C11 C12 C13 -2.2(6) . . . . ?
C16 C15 C82 C13 -2.5(5) . . . . ?
C16 C15 C82 C17 179.9(3) . . . . ?
C9 N4 C10 O2 9.6(4) . . . . ?
C9 N4 C10 N5 -169.7(2) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
C9 C8 C7 C6 1.6(5) . . . . ?
C29 C28 C33 C32 -0.8(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C29 C30 C31 C34 179.6(3) . . . . ?
C22 C21 C26 N8 179.5(2) . . . . ?
C22 C21 C26 C25 1.9(3) . . . . ?
C50 C45 C46 C47 1.0(4) . . . . ?
C31 C30 C29 C28 -0.1(4) . . . . ?
C1 N1 C35 C36 -159.8(2) . . . . ?
C1 N1 C18 C19 75.4(3) . . . . ?
C42 C41 C40 C39 0.5(6) . . . . ?
C63 O11 C52 C53 -176.8(2) . . . . ?
C2 N2 C3 O1 -7.4(5) . . . . ?
C2 N2 C3 N3 172.8(3) . . . . ?
C46 C45 C50 C49 -0.8(4) . . . . ?
C36 N10 C37 O5 -4.4(4) . . . . ?
C36 N10 C37 N11 175.8(2) . . . . ?
C15 C82 C13 C12 1.9(6) . . . . ?
C82 C13 C12 C11 0.5(7) . . . . ?
C49 C48 C47 C46 -1.6(4) . . . . ?
C5 C4 C9 N4 179.6(2) . . . . ?
C5 C4 C9 C8 -0.1(4) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C19 N6 C20 O3 -0.4(4) . . . . ?
C19 N6 C20 N7 -178.8(2) . . . . ?
C62 O16 C61 C60 -179.1(2) . . . . ?
O17 C69 C68 O22 -62.3(4) . . . . ?
O17 C70 C71 O18 50.4(7) . . . . ?
C61 O16 C62 C63 176.1(2) . . . . ?
C47 C48 C49 C50 1.8(5) . . . . ?
C52 O11 C63 C62 -175.8(2) . . . . ?
C53 O12 C54 C55 -178.3(3) . . . . ?
C60 O15 C59 C58 175.0(3) . . . . ?
C59 O15 C60 C61 173.8(3) . . . . ?
C57 O14 C58 C59 -178.7(3) . . . . ?
C39 C38 C43 N12 176.4(3) . . . . ?
C39 C38 C43 C42 -0.5(4) . . . . ?
C58 O14 C57 C56 -166.2(3) . . . . ?
C34 C31 C32 C33 -179.6(3) . . . . ?
C54 O12 C53 C52 -174.3(2) . . . . ?
C51 C48 C49 C50 -176.9(3) . . . . ?
C51 C48 C47 C46 177.1(3) . . . . ?
C17 C82 C13 C12 179.5(4) . . . . ?
C12 C11 C16 C15 1.7(5) . . . . ?
O19 C73 C72 O18 -57.3(7) . . . . ?
O19 C74 C75 O20 41.8(13) . . . . ?
C69 O17 C70 C71 166.6(4) . . . . ?
O20 C64 C65 O21 -50.9(12) . . . . ?
C68 O22 C67 C66 -171.6(4) . . . . ?
C67 O22 C68 C69 -175.8(3) . . . . ?
C56 O13 C55 C54 176.1(3) . . . . ?
C55 O13 C56 C57 174.9(3) . . . . ?
C70 O17 C69 C68 174.0(3) . . . . ?
C66 O21 C65 C64 -177.3(7) . . . . ?
C73 O19 C74 C75 -171.9(9) . . . . ?
C77 O23 C78 C79 -96.2(11) . . . . ?
C72 O18 C71 C70 -167.4(5) . . . . ?
C71 O18 C72 C73 -177.7(6) . . . . ?
C74 O19 C73 C72 -171.0(5) . . . . ?
C78 O23 C77 C76 -170.1(8) . . . . ?
C80 C80 C81 N14 -174.6(7) 3_576 . . . ?
C75 O20 C64 C65 176.4(9) . . . . ?
C64 O20 C75 C74 -177.2(7) . . . . ?
C65 O21 C66 C67 161.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
