# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2025855'
loop_
_audit_author_name
_audit_author_address
'Dan Zhang'
;Northwest University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        L+SO4
_chemical_formula_moiety         'C56 H48 N8 O4, 2(C16 H36 N), C3 H6 O, O4 S'
_chemical_formula_sum            'C91 H126 N10 O9 S'
_chemical_formula_weight         1536.07
_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'
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                   18.519(3)
_cell_length_b                   20.485(4)
_cell_length_c                   23.872(4)
_cell_angle_alpha                75.864(4)
_cell_angle_beta                 78.757(4)
_cell_angle_gamma                83.012(4)
_cell_volume                     8587(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.56
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.8622.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_av_unetI/netI     0.2635
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61573
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         1.124
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                10342
_reflns_number_total             31146
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2043
_refine_ls_number_reflns         31146
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.2858
_refine_ls_R_factor_gt           0.1172
_refine_ls_restrained_S_all      17.549
_refine_ls_shift/su_max          0.195
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.4163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C150-C149
 1.53 with sigma of 0.01
 C145-C146
 1.5 with sigma of 0.01
 C167-C168
 1.5 with sigma of 0.01
 C154-C155
 1.5 with sigma of 0.01
 C57-C92
 1.51 with sigma of 0.01
 N19-C149
 1.5 with sigma of 0.01
 H11A-H18G
 1.9 with sigma of 0.01
 H11C-H18H
 1.9 with sigma of 0.01
 H11G-H18I
 1.9 with sigma of 0.01
 C183-C184
 1.42 with sigma of 0.01
 C183-C185
 1.42 with sigma of 0.01
 C183-O19
 1.22 with sigma of 0.01
 C184-C185
 2.5 with sigma of 0.01
 C184-O19
 2.3 with sigma of 0.01
 C185-O19
 2.3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C183) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C185) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C149) \\sim Ueq, Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C151) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H14D)=Sof(H14E)=Sof(H14J)=Sof(H14K)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(H14B)=Sof(H14C)=Sof(C146)=Sof(H14F)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(1)
 Sof(H14Q)=Sof(H14R)=Sof(H15E)=Sof(H15F)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=1-FVAR(2)
 Sof(H14O)=Sof(H14P)=Sof(C150)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(H15D)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C113(H11E,H11F), C114(H11G,H11H), C115(H11I,H11J), C117(H11N,H11O), C118(H11P,
 H11Q), C119(H11R,H11S), C121(H12E,H12F), C122(H12G,H12H), C123(H12I,H12J),
 C125(H12N,H12O), C126(H12P,H12Q), C127(H12R,H12S), C129(H12W,H12X), C130(H13B,
 H13C), C131(H13D,H13E), C133(H13I,H13J), C134(H13K,H13L), C135(H13M,H13N),
 C137(H13R,H13S), C138(H13T,H13U), C139(H13V,H13W), C141(H14V,H14W), C142(H14X,
 H14Y), C143(H14Z,H), C145(H14B,H14C), C145(H14D,H14E), C146(H14F,H14G),
 C147(H14H,H14I), C147(H14J,H14K), C149(H14O,H14P), C149(H14Q,H14R), C150(H15A,
 H15B), C151(H15C,H15D), C151(H15E,H15F), C153(H15J,H15K), C154(H15L,H15M),
 C155(H15N,H15O), C157(H15S,H15T), C158(H15U,H15V), C159(H15W,H15X), C161(H16E,
 H16F), C162(H16G,H16H), C163(H16I,H16J), C165(H16N,H16O), C166(H16P,H16Q),
 C167(H16R,H16S), C169(H16W,H16X), C170(H17A,H17B), C171(H17C,H17D), C173(H17H,
 H17I), C174(H17J,H17K), C175(H17L,H17M), C1A(H1AA,H1AB), C1B(H1BA,H1BB)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24),
  C25(H25), C26(H26), C30(H30), C31(H31), C33(H33), C34(H34), C37(H37),
 C38(H38), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51),
  C52(H52), C54(H54), C55(H55), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73),
  C75(H75), C76(H76), C79(H79), C80(H80), C81(H81), C82(H82), C86(H86),
 C87(H87), C89(H89), C90(H90), C93(H93), C94(H94), C96(H96), C97(H97),
 C100(H100), C101(H101), C102(H102), C103(H103), C107(H107), C108(H108),
 C110(H110), C111(H111), N1(H1), N2(H2), N3(H3), N4(H4A), N5(H5A), N6(H6A),
 N7(H7A), N8(H8A), N9(H9), N10(H10A), N11(H11D), N12(H12A), N13(H13A),
 N14(H14A), N15(H15), N16(H16A)
5.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C56(H56A,H56B,H56C), C91(H91A,H91B,H91C), C112(H11A,H11B,
 H11C), C116(H11K,H11L,H11M), C120(H12B,H12C,H12D), C124(H12K,H12L,H12M),
 C128(H12T,H12U,H12V), C132(H13F,H13G,H13H), C136(H13O,H13P,H13Q), C140(H14S,
 H14T,H14U), C144(H0AA,HA,HB), C148(H14L,H14M,H14N), C152(H15G,H15H,H15I),
 C156(H15P,H15Q,H15R), C160(H16B,H16C,H16D), C164(H16K,H16L,H16M), C168(H16T,
 H16U,H16V), C172(H17E,H17F,H17G), C176(H17N,H17O,H17P), C181(H18A,H18B,H18C),
 C182(H18D,H18E,H18F), C185(H18G,H18H,H18I), C184(H18J,H18K,H18L)
;
_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
C1 C 0.5101(2) 0.36664(16) 0.08286(16) 0.0461(12) Uani 1 1 d . . . . .
C2 C 0.4544(2) 0.38372(17) 0.05144(17) 0.0463(12) Uani 1 1 d . . . . .
C3 C 0.46928(18) 0.37020(16) -0.00963(14) 0.0339(10) Uani 1 1 d . . . . .
C4 C 0.4871(2) 0.30681(17) -0.02169(15) 0.0452(12) Uani 1 1 d . . . . .
H4 H 0.4980 0.2694 0.0087 0.054 Uiso 1 1 calc R . . . .
C5 C 0.4891(2) 0.2971(2) -0.07694(18) 0.0646(15) Uani 1 1 d . . . . .
H5 H 0.4990 0.2528 -0.0837 0.078 Uiso 1 1 calc R . . . .
C6 C 0.4771(2) 0.3503(2) -0.12239(18) 0.0734(16) Uani 1 1 d . . . . .
H6 H 0.4810 0.3434 -0.1609 0.088 Uiso 1 1 calc R . . . .
C7 C 0.4590(3) 0.4148(2) -0.11152(17) 0.0689(16) Uani 1 1 d . . . . .
H7 H 0.4502 0.4523 -0.1425 0.083 Uiso 1 1 calc R . . . .
C8 C 0.4539(2) 0.42362(19) -0.05539(15) 0.0494(13) Uani 1 1 d . . . . .
H8 H 0.4395 0.4672 -0.0478 0.059 Uiso 1 1 calc R . . . .
C9 C 0.4910(2) 0.37113(18) 0.14826(14) 0.0400(12) Uani 1 1 d . . . . .
C10 C 0.5432(3) 0.4017(2) 0.16859(18) 0.0722(16) Uani 1 1 d . . . . .
H10 H 0.5865 0.4193 0.1438 0.087 Uiso 1 1 calc R . . . .
C11 C 0.5253(3) 0.4037(3) 0.2290(2) 0.0963(19) Uani 1 1 d . . . . .
H11 H 0.5570 0.4244 0.2453 0.116 Uiso 1 1 calc R . . . .
C12 C 0.4642(3) 0.3769(3) 0.2639(2) 0.101(2) Uani 1 1 d . . . . .
H12 H 0.4528 0.3800 0.3037 0.121 Uiso 1 1 calc R . . . .
C13 C 0.4198(3) 0.3461(3) 0.2423(2) 0.104(2) Uani 1 1 d . . . . .
H13 H 0.3775 0.3268 0.2672 0.125 Uiso 1 1 calc R . . . .
C14 C 0.4342(2) 0.3422(2) 0.18630(17) 0.0640(16) Uani 1 1 d . . . . .
H14 H 0.4031 0.3180 0.1728 0.077 Uiso 1 1 calc R . . . .
C15 C 0.37973(18) 0.40823(16) 0.07231(15) 0.0353(11) Uani 1 1 d . . . . .
C16 C 0.3196(2) 0.38089(16) 0.06169(16) 0.0466(12) Uani 1 1 d . . . . .
H16 H 0.3288 0.3450 0.0418 0.056 Uiso 1 1 calc R . . . .
C17 C 0.2481(2) 0.40347(16) 0.07870(15) 0.0414(11) Uani 1 1 d . . . . .
H17 H 0.2090 0.3841 0.0697 0.050 Uiso 1 1 calc R . . . .
C18 C 0.23280(17) 0.45370(15) 0.10858(13) 0.0267(10) Uani 1 1 d . . . . .
C19 C 0.29076(18) 0.48305(15) 0.11924(13) 0.0284(10) Uani 1 1 d . . . . .
H19 H 0.2806 0.5187 0.1393 0.034 Uiso 1 1 calc R . . . .
C20 C 0.36218(18) 0.46152(15) 0.10132(14) 0.0311(10) Uani 1 1 d . . . . .
H20 H 0.4009 0.4830 0.1086 0.037 Uiso 1 1 calc R . . . .
C21 C 0.10674(17) 0.43636(16) 0.16386(14) 0.0292(10) Uani 1 1 d . . . . .
C22 C -0.00750(18) 0.43519(15) 0.23102(15) 0.0337(11) Uani 1 1 d . . . . .
C23 C -0.0394(2) 0.38159(16) 0.22278(15) 0.0407(11) Uani 1 1 d . . . . .
H23 H -0.0253 0.3676 0.1868 0.049 Uiso 1 1 calc R . . . .
C24 C -0.0920(2) 0.34777(17) 0.26637(16) 0.0459(12) Uani 1 1 d . . . . .
H24 H -0.1140 0.3112 0.2601 0.055 Uiso 1 1 calc R . . . .
C25 C -0.1119(2) 0.36777(17) 0.31896(18) 0.0519(13) Uani 1 1 d . . . . .
H25 H -0.1452 0.3428 0.3499 0.062 Uiso 1 1 calc R . . . .
C26 C -0.0844(2) 0.42291(16) 0.32665(16) 0.0425(12) Uani 1 1 d . . . . .
H26 H -0.1015 0.4382 0.3618 0.051 Uiso 1 1 calc R . . . .
C27 C -0.03128(17) 0.45725(15) 0.28339(15) 0.0306(10) Uani 1 1 d . . . . .
C28 C 0.0134(2) 0.52089(17) 0.34309(15) 0.0431(12) Uani 1 1 d . . . . .
C29 C 0.0649(2) 0.60453(17) 0.38246(14) 0.0437(12) Uani 1 1 d . . . . .
C30 C 0.0540(2) 0.57342(17) 0.44016(15) 0.0444(12) Uani 1 1 d . . . . .
H30 H 0.0283 0.5336 0.4535 0.053 Uiso 1 1 calc R . . . .
C31 C 0.0804(2) 0.59973(19) 0.47947(16) 0.0590(14) Uani 1 1 d . . . . .
H31 H 0.0742 0.5760 0.5194 0.071 Uiso 1 1 calc R . . . .
C32 C 0.1152(2) 0.6587(2) 0.46367(16) 0.0647(15) Uani 1 1 d . . . . .
C33 C 0.1232(3) 0.6911(2) 0.40436(18) 0.0826(16) Uani 1 1 d . . . . .
H33 H 0.1464 0.7324 0.3914 0.099 Uiso 1 1 calc R . . . .
C34 C 0.0986(2) 0.6651(2) 0.36399(17) 0.0697(15) Uani 1 1 d . . . . .
H34 H 0.1046 0.6883 0.3239 0.084 Uiso 1 1 calc R . . . .
C35 C 0.1487(3) 0.6845(3) 0.50570(19) 0.0960(19) Uani 1 1 d . . . . .
H35A H 0.1184 0.6737 0.5448 0.144 Uiso 1 1 calc GR . . . .
H35B H 0.1506 0.7336 0.4925 0.144 Uiso 1 1 calc GR . . . .
H35C H 0.1988 0.6631 0.5072 0.144 Uiso 1 1 calc GR . . . .
C36 C 0.58763(17) 0.34704(16) 0.06022(15) 0.0328(11) Uani 1 1 d . . . . .
C37 C 0.62468(18) 0.37960(15) 0.00603(14) 0.0324(10) Uani 1 1 d . . . . .
H37 H 0.5997 0.4162 -0.0174 0.039 Uiso 1 1 calc R . . . .
C38 C 0.69616(18) 0.36009(15) -0.01420(14) 0.0296(10) Uani 1 1 d . . . . .
H38 H 0.7201 0.3842 -0.0510 0.035 Uiso 1 1 calc R . . . .
C39 C 0.73464(17) 0.30619(15) 0.01752(13) 0.0271(9) Uani 1 1 d . . . . .
C40 C 0.69903(18) 0.27359(16) 0.07244(14) 0.0335(11) Uani 1 1 d . . . . .
H40 H 0.7243 0.2373 0.0960 0.040 Uiso 1 1 calc R . . . .
C41 C 0.62636(19) 0.29455(16) 0.09249(15) 0.0382(11) Uani 1 1 d . . . . .
H41 H 0.6026 0.2717 0.1299 0.046 Uiso 1 1 calc R . . . .
C42 C 0.85513(17) 0.23380(16) 0.01348(13) 0.0292(10) Uani 1 1 d . . . . .
C43 C 0.97015(19) 0.17060(17) -0.01722(15) 0.0366(11) Uani 1 1 d . . . . .
C44 C 0.9566(2) 0.11111(17) 0.02428(16) 0.0460(13) Uani 1 1 d . . . . .
H44 H 0.9090 0.1051 0.0475 0.055 Uiso 1 1 calc R . . . .
C45 C 1.0129(2) 0.06061(19) 0.03170(18) 0.0577(15) Uani 1 1 d . . . . .
H45 H 1.0046 0.0213 0.0622 0.069 Uiso 1 1 calc R . . . .
C46 C 1.0821(2) 0.06633(19) -0.00506(17) 0.0483(13) Uani 1 1 d . . . . .
H46 H 1.1202 0.0309 -0.0005 0.058 Uiso 1 1 calc R . . . .
C47 C 1.09327(19) 0.12463(17) -0.04796(15) 0.0382(11) Uani 1 1 d . . . . .
H47 H 1.1392 0.1290 -0.0740 0.046 Uiso 1 1 calc R . . . .
C48 C 1.03752(19) 0.17782(16) -0.05378(14) 0.0334(11) Uani 1 1 d . . . . .
C49 C 1.10874(19) 0.27541(17) -0.08950(14) 0.0373(11) Uani 1 1 d . . . . .
C50 C 1.14395(18) 0.39297(16) -0.11417(15) 0.0390(11) Uani 1 1 d . . . . .
C51 C 1.2164(2) 0.3779(2) -0.10103(17) 0.0526(13) Uani 1 1 d . . . . .
H51 H 1.2415 0.3345 -0.1003 0.063 Uiso 1 1 calc R . . . .
C52 C 1.2489(2) 0.4292(2) -0.08930(18) 0.0609(14) Uani 1 1 d . . . . .
H52 H 1.2962 0.4197 -0.0780 0.073 Uiso 1 1 calc R . . . .
C53 C 1.2150(2) 0.4940(2) -0.09347(18) 0.0630(14) Uani 1 1 d . . . . .
C54 C 1.1476(2) 0.50749(19) -0.11188(18) 0.0642(14) Uani 1 1 d . . . . .
H54 H 1.1256 0.5525 -0.1184 0.077 Uiso 1 1 calc R . . . .
C55 C 1.1118(2) 0.45725(17) -0.12093(17) 0.0469(12) Uani 1 1 d . . . . .
H55 H 1.0644 0.4673 -0.1320 0.056 Uiso 1 1 calc R . . . .
C56 C 1.2515(3) 0.5506(2) -0.0819(2) 0.1084(18) Uani 1 1 d . . . . .
H56A H 1.3026 0.5353 -0.0769 0.163 Uiso 1 1 calc GR . . . .
H56B H 1.2243 0.5635 -0.0462 0.163 Uiso 1 1 calc GR . . . .
H56C H 1.2513 0.5897 -0.1151 0.163 Uiso 1 1 calc GR . . . .
C57 C 0.02713(19) 0.9355(2) 0.59823(17) 0.0667(14) Uani 1 1 d D . . . .
C58 C 0.0424(3) 0.8787(2) 0.59001(17) 0.0808(17) Uani 1 1 d . . . . .
C59 C -0.0039(2) 0.81918(17) 0.60427(17) 0.0475(13) Uani 1 1 d . . . . .
C60 C -0.0326(3) 0.7895(2) 0.6578(2) 0.0829(19) Uani 1 1 d . . . . .
H60 H -0.0282 0.8086 0.6893 0.099 Uiso 1 1 calc R . . . .
C61 C -0.0706(3) 0.7291(3) 0.6705(2) 0.101(2) Uani 1 1 d . . . . .
H61 H -0.0955 0.7094 0.7085 0.121 Uiso 1 1 calc R . . . .
C62 C -0.0676(3) 0.7031(3) 0.6236(3) 0.119(2) Uani 1 1 d . . . . .
H62 H -0.0900 0.6619 0.6308 0.142 Uiso 1 1 calc R . . . .
C63 C -0.0377(3) 0.7272(3) 0.5691(3) 0.105(2) Uani 1 1 d . . . . .
H63 H -0.0385 0.7049 0.5388 0.125 Uiso 1 1 calc R . . . .
C64 C -0.0046(3) 0.7878(2) 0.5584(2) 0.088(2) Uani 1 1 d . . . . .
H64 H 0.0177 0.8080 0.5197 0.105 Uiso 1 1 calc R . . . .
C65 C 0.0754(2) 0.99164(18) 0.58839(16) 0.0524(14) Uani 1 1 d . . . . .
C66 C 0.1357(2) 0.9846(3) 0.6140(2) 0.0967(18) Uani 1 1 d . . . . .
H66 H 0.1476 0.9408 0.6363 0.116 Uiso 1 1 calc R . . . .
C67 C 0.1815(4) 1.0326(3) 0.6117(3) 0.146(3) Uani 1 1 d . . . . .
H67 H 0.2229 1.0238 0.6312 0.175 Uiso 1 1 calc R . . . .
C68 C 0.1624(3) 1.0947(2) 0.5785(2) 0.097(2) Uani 1 1 d . . . . .
H68 H 0.1948 1.1292 0.5729 0.116 Uiso 1 1 calc R . . . .
C69 C 0.1016(3) 1.1112(2) 0.5530(2) 0.0874(16) Uani 1 1 d . . . . .
H69 H 0.0890 1.1560 0.5327 0.105 Uiso 1 1 calc R . . . .
C70 C 0.0566(3) 1.0551(2) 0.55880(19) 0.086(2) Uani 1 1 d . . . . .
H70 H 0.0133 1.0633 0.5415 0.104 Uiso 1 1 calc R . . . .
C71 C 0.12547(19) 0.8628(2) 0.56217(16) 0.0496(13) Uani 1 1 d . . . . .
C72 C 0.16589(19) 0.8089(2) 0.59322(16) 0.0546(14) Uani 1 1 d . . . . .
H72 H 0.1427 0.7857 0.6307 0.065 Uiso 1 1 calc R . . . .
C73 C 0.23514(19) 0.78780(18) 0.57350(15) 0.0414(12) Uani 1 1 d . . . . .
H73 H 0.2598 0.7508 0.5968 0.050 Uiso 1 1 calc R . . . .
C74 C 0.27201(17) 0.82097(18) 0.51740(15) 0.0368(11) Uani 1 1 d . . . . .
C75 C 0.23306(19) 0.87515(19) 0.48560(15) 0.0448(12) Uani 1 1 d . . . . .
H75 H 0.2556 0.8987 0.4481 0.054 Uiso 1 1 calc R . . . .
C76 C 0.1641(2) 0.8940(2) 0.50773(16) 0.0512(14) Uani 1 1 d . . . . .
H76 H 0.1394 0.9314 0.4848 0.061 Uiso 1 1 calc R . . . .
C77 C 0.39971(18) 0.76877(16) 0.52167(14) 0.0336(10) Uani 1 1 d . . . . .
C78 C 0.53042(18) 0.73789(16) 0.50814(13) 0.0307(10) Uani 1 1 d . . . . .
C79 C 0.5300(2) 0.68020(18) 0.55280(15) 0.0466(13) Uani 1 1 d . . . . .
H79 H 0.4845 0.6619 0.5720 0.056 Uiso 1 1 calc R . . . .
C80 C 0.5957(2) 0.6489(2) 0.56976(16) 0.0559(14) Uani 1 1 d . . . . .
H80 H 0.5960 0.6073 0.5980 0.067 Uiso 1 1 calc R . . . .
C81 C 0.6577(3) 0.6780(2) 0.54598(16) 0.0663(16) Uani 1 1 d . . . . .
H81 H 0.7018 0.6591 0.5604 0.080 Uiso 1 1 calc R . . . .
C82 C 0.6606(2) 0.7348(2) 0.50106(16) 0.0559(14) Uani 1 1 d . . . . .
H82 H 0.7067 0.7531 0.4841 0.067 Uiso 1 1 calc R . . . .
C83 C 0.59849(19) 0.76539(16) 0.48041(13) 0.0323(10) Uani 1 1 d . . . . .
C84 C 0.65462(19) 0.83867(15) 0.38832(15) 0.0366(11) Uani 1 1 d . . . . .
C85 C 0.68142(18) 0.92416(16) 0.29566(15) 0.0359(11) Uani 1 1 d . . . . .
C86 C 0.7581(2) 0.91200(18) 0.28262(16) 0.0462(13) Uani 1 1 d . . . . .
H86 H 0.7838 0.8846 0.3118 0.055 Uiso 1 1 calc R . . . .
C87 C 0.7972(2) 0.93937(18) 0.22758(17) 0.0515(14) Uani 1 1 d . . . . .
H87 H 0.8491 0.9293 0.2194 0.062 Uiso 1 1 calc R . . . .
C88 C 0.7617(2) 0.9811(2) 0.18441(19) 0.0575(15) Uani 1 1 d . . . . .
C89 C 0.6872(2) 0.9932(2) 0.19651(18) 0.0589(15) Uani 1 1 d . . . . .
H89 H 0.6621 1.0212 0.1671 0.071 Uiso 1 1 calc R . . . .
C90 C 0.6456(2) 0.96477(18) 0.25247(16) 0.0450(12) Uani 1 1 d . . . . .
H90 H 0.5935 0.9738 0.2599 0.054 Uiso 1 1 calc R . . . .
C91 C 0.8063(2) 1.0120(2) 0.12555(19) 0.0740(18) Uani 1 1 d . . . . .
H91A H 0.7930 0.9937 0.0950 0.111 Uiso 1 1 calc GR . . . .
H91B H 0.8591 1.0010 0.1268 0.111 Uiso 1 1 calc GR . . . .
H91C H 0.7958 1.0611 0.1169 0.111 Uiso 1 1 calc GR . . . .
C92 C -0.05375(18) 0.9514(2) 0.62551(16) 0.0670(15) Uani 1 1 d D . . . .
C93 C -0.1154(2) 0.9419(2) 0.60400(17) 0.0604(15) Uani 1 1 d . . . . .
H93 H -0.1087 0.9221 0.5711 0.072 Uiso 1 1 calc R . . . .
C94 C -0.1872(2) 0.96080(18) 0.62965(15) 0.0439(12) Uani 1 1 d . . . . .
H94 H -0.2283 0.9546 0.6136 0.053 Uiso 1 1 calc R . . . .
C95 C -0.19838(19) 0.98861(16) 0.67854(14) 0.0355(10) Uani 1 1 d . . . . .
C96 C -0.1378(2) 0.9984(2) 0.70093(16) 0.0527(13) Uani 1 1 d . . . . .
H96 H -0.1441 1.0164 0.7348 0.063 Uiso 1 1 calc R . . . .
C97 C -0.0699(3) 0.9817(3) 0.67353(19) 0.0815(19) Uani 1 1 d . . . . .
H97 H -0.0292 0.9915 0.6881 0.098 Uiso 1 1 calc R . . . .
C98 C -0.29497(18) 1.00877(15) 0.76102(15) 0.0325(10) Uani 1 1 d . . . . .
C99 C -0.40330(19) 1.03893(16) 0.82847(14) 0.0349(10) Uani 1 1 d . . . . .
C100 C -0.3856(2) 0.99796(18) 0.88052(15) 0.0480(13) Uani 1 1 d . . . . .
H100 H -0.3513 0.9594 0.8806 0.058 Uiso 1 1 calc R . . . .
C101 C -0.4211(2) 1.0164(2) 0.93370(16) 0.0554(14) Uani 1 1 d . . . . .
H101 H -0.4082 0.9909 0.9698 0.066 Uiso 1 1 calc R . . . .
C102 C -0.4724(2) 1.0690(2) 0.93393(16) 0.0536(13) Uani 1 1 d . . . . .
H102 H -0.4955 1.0794 0.9702 0.064 Uiso 1 1 calc R . . . .
C103 C -0.49187(19) 1.10763(19) 0.88284(15) 0.0461(12) Uani 1 1 d . . . . .
H103 H -0.5289 1.1440 0.8840 0.055 Uiso 1 1 calc R . . . .
C104 C -0.45819(18) 1.09414(16) 0.82982(14) 0.0337(10) Uani 1 1 d . . . . .
C105 C -0.48572(19) 1.20266(17) 0.76470(13) 0.0337(10) Uani 1 1 d . . . . .
C106 C -0.5132(2) 1.29814(17) 0.68249(16) 0.0440(12) Uani 1 1 d . . . . .
C107 C -0.5000(2) 1.35145(17) 0.70315(17) 0.0522(13) Uani 1 1 d . . . . .
H107 H -0.4839 1.3430 0.7399 0.063 Uiso 1 1 calc R . . . .
C108 C -0.5094(2) 1.41605(19) 0.67250(18) 0.0613(15) Uani 1 1 d . . . . .
H108 H -0.4975 1.4517 0.6873 0.074 Uiso 1 1 calc R . . . .
C109 C -0.5357(2) 1.43093(18) 0.6207(2) 0.0610(15) Uani 1 1 d . . . . .
C110 C -0.5534(2) 1.37840(19) 0.59936(18) 0.0560(14) Uani 1 1 d . . . . .
H110 H -0.5729 1.3877 0.5640 0.067 Uiso 1 1 calc R . . . .
C111 C -0.5421(2) 1.31177(19) 0.63077(15) 0.0456(12) Uani 1 1 d . . . . .
H111 H -0.5543 1.2756 0.6167 0.055 Uiso 1 1 calc R . . . .
C112 C -0.5381(4) 1.4976(3) 0.5841(3) 0.117(3) Uani 1 1 d . . . . .
H11A H -0.4943 1.5196 0.5849 0.176 Uiso 1 1 calc DGR . . . .
H11B H -0.5827 1.5238 0.5987 0.176 Uiso 1 1 calc GR . . . .
H11C H -0.5391 1.4950 0.5439 0.176 Uiso 1 1 calc DGR . . . .
C113 C 0.8057(2) 0.59618(17) 0.27925(15) 0.0458(12) Uani 1 1 d . . . . .
H11E H 0.8481 0.5644 0.2902 0.055 Uiso 1 1 calc R . . . .
H11F H 0.8130 0.6103 0.2359 0.055 Uiso 1 1 calc R . . . .
C114 C 0.7249(3) 0.5564(2) 0.3052(2) 0.1018(18) Uani 1 1 d . . . . .
H11G H 0.7196 0.5336 0.3473 0.122 Uiso 1 1 calc DR . . . .
H11H H 0.6803 0.5867 0.2972 0.122 Uiso 1 1 calc R . . . .
C115 C 0.7478(2) 0.5037(2) 0.26164(18) 0.0640(15) Uani 1 1 d . . . . .
H11I H 0.7492 0.5277 0.2201 0.077 Uiso 1 1 calc R . . . .
H11J H 0.7966 0.4794 0.2663 0.077 Uiso 1 1 calc R . . . .
C116 C 0.6869(3) 0.4555(3) 0.2816(3) 0.176(2) Uani 1 1 d . . . . .
H11K H 0.6639 0.4562 0.3221 0.264 Uiso 1 1 calc GR . . . .
H11L H 0.7079 0.4097 0.2796 0.264 Uiso 1 1 calc GR . . . .
H11M H 0.6497 0.4696 0.2561 0.264 Uiso 1 1 calc GR . . . .
C117 C 0.74233(19) 0.70957(17) 0.28453(14) 0.0380(11) Uani 1 1 d . . . . .
H11N H 0.6955 0.6872 0.2948 0.046 Uiso 1 1 calc R . . . .
H11O H 0.7366 0.7449 0.3073 0.046 Uiso 1 1 calc R . . . .
C118 C 0.7517(2) 0.7436(2) 0.22147(16) 0.0552(14) Uani 1 1 d . . . . .
H11P H 0.7616 0.7091 0.1977 0.066 Uiso 1 1 calc R . . . .
H11Q H 0.7949 0.7709 0.2113 0.066 Uiso 1 1 calc R . . . .
C119 C 0.6840(2) 0.7888(2) 0.20659(17) 0.0521(13) Uani 1 1 d . . . . .
H11R H 0.6420 0.7605 0.2134 0.063 Uiso 1 1 calc R . . . .
H11S H 0.6714 0.8200 0.2334 0.063 Uiso 1 1 calc R . . . .
C120 C 0.6934(2) 0.8289(3) 0.14534(17) 0.0774(18) Uani 1 1 d . . . . .
H12B H 0.7312 0.8606 0.1393 0.116 Uiso 1 1 calc GR . . . .
H12C H 0.6465 0.8540 0.1377 0.116 Uiso 1 1 calc GR . . . .
H12D H 0.7087 0.7985 0.1184 0.116 Uiso 1 1 calc GR . . . .
C121 C 0.87674(19) 0.68630(17) 0.28310(15) 0.0407(12) Uani 1 1 d . . . . .
H12E H 0.8829 0.7023 0.2399 0.049 Uiso 1 1 calc R . . . .
H12F H 0.9157 0.6495 0.2918 0.049 Uiso 1 1 calc R . . . .
C122 C 0.8886(2) 0.74370(16) 0.30888(16) 0.0450(12) Uani 1 1 d . . . . .
H12G H 0.8925 0.7266 0.3508 0.054 Uiso 1 1 calc R . . . .
H12H H 0.8461 0.7779 0.3061 0.054 Uiso 1 1 calc R . . . .
C123 C 0.9602(2) 0.7761(2) 0.27508(19) 0.0677(15) Uani 1 1 d . . . . .
H12I H 1.0012 0.7405 0.2733 0.081 Uiso 1 1 calc R . . . .
H12J H 0.9536 0.7982 0.2344 0.081 Uiso 1 1 calc R . . . .
C124 C 0.9797(2) 0.8286(2) 0.3049(2) 0.0734(16) Uani 1 1 d . . . . .
H12K H 0.9371 0.8611 0.3105 0.110 Uiso 1 1 calc GR . . . .
H12L H 1.0217 0.8523 0.2802 0.110 Uiso 1 1 calc GR . . . .
H12M H 0.9929 0.8057 0.3431 0.110 Uiso 1 1 calc GR . . . .
C125 C 0.7870(2) 0.63869(17) 0.37053(14) 0.0413(12) Uani 1 1 d . . . . .
H12N H 0.7837 0.6805 0.3850 0.050 Uiso 1 1 calc R . . . .
H12O H 0.7376 0.6207 0.3826 0.050 Uiso 1 1 calc R . . . .
C126 C 0.8402(2) 0.58846(18) 0.40123(15) 0.0453(12) Uani 1 1 d . . . . .
H12P H 0.8911 0.6001 0.3827 0.054 Uiso 1 1 calc R . . . .
H12Q H 0.8343 0.5433 0.3954 0.054 Uiso 1 1 calc R . . . .
C127 C 0.8310(3) 0.5845(2) 0.46660(16) 0.0614(15) Uani 1 1 d . . . . .
H12R H 0.8587 0.5431 0.4851 0.074 Uiso 1 1 calc R . . . .
H12S H 0.7782 0.5813 0.4842 0.074 Uiso 1 1 calc R . . . .
C128 C 0.8586(3) 0.6461(3) 0.47990(19) 0.0822(18) Uani 1 1 d . . . . .
H12T H 0.9071 0.6554 0.4559 0.123 Uiso 1 1 calc GR . . . .
H12U H 0.8626 0.6367 0.5215 0.123 Uiso 1 1 calc GR . . . .
H12V H 0.8235 0.6855 0.4708 0.123 Uiso 1 1 calc GR . . . .
C129 C 0.74027(19) 0.28021(15) 0.81364(16) 0.0437(11) Uani 1 1 d . . . . .
H12W H 0.7485 0.2930 0.8492 0.052 Uiso 1 1 calc R . . . .
H12X H 0.7842 0.2914 0.7830 0.052 Uiso 1 1 calc R . . . .
C130 C 0.6741(2) 0.32355(16) 0.79271(17) 0.0467(12) Uani 1 1 d . . . . .
H13B H 0.6721 0.3203 0.7523 0.056 Uiso 1 1 calc R . . . .
H13C H 0.6281 0.3073 0.8185 0.056 Uiso 1 1 calc R . . . .
C131 C 0.6804(2) 0.39568(18) 0.7938(2) 0.0742(15) Uani 1 1 d . . . . .
H13D H 0.6745 0.3987 0.8352 0.089 Uiso 1 1 calc R . . . .
H13E H 0.7309 0.4078 0.7746 0.089 Uiso 1 1 calc R . . . .
C132 C 0.6273(2) 0.44640(18) 0.76537(19) 0.0633(15) Uani 1 1 d . . . . .
H13F H 0.6393 0.4513 0.7228 0.095 Uiso 1 1 calc GR . . . .
H13G H 0.6301 0.4899 0.7748 0.095 Uiso 1 1 calc GR . . . .
H13H H 0.5772 0.4318 0.7796 0.095 Uiso 1 1 calc GR . . . .
C133 C 0.8112(2) 0.17317(18) 0.83825(19) 0.0564(13) Uani 1 1 d . . . . .
H13I H 0.8269 0.1942 0.8666 0.068 Uiso 1 1 calc R . . . .
H13J H 0.8463 0.1844 0.8009 0.068 Uiso 1 1 calc R . . . .
C134 C 0.8164(2) 0.09657(16) 0.86132(18) 0.0491(12) Uani 1 1 d . . . . .
H13K H 0.7835 0.0758 0.8438 0.059 Uiso 1 1 calc R . . . .
H13L H 0.8011 0.0852 0.9045 0.059 Uiso 1 1 calc R . . . .
C135 C 0.8967(3) 0.0697(2) 0.8448(3) 0.136(2) Uani 1 1 d . . . . .
H13M H 0.9001 0.0206 0.8626 0.163 Uiso 1 1 calc R . . . .
H13N H 0.9068 0.0746 0.8017 0.163 Uiso 1 1 calc R . . . .
C136 C 0.9544(2) 0.0976(2) 0.8597(2) 0.0727(17) Uani 1 1 d . . . . .
H13O H 0.9554 0.1454 0.8398 0.109 Uiso 1 1 calc GR . . . .
H13P H 1.0017 0.0735 0.8473 0.109 Uiso 1 1 calc GR . . . .
H13Q H 0.9463 0.0932 0.9022 0.109 Uiso 1 1 calc GR . . . .
C137 C 0.6765(2) 0.18368(17) 0.88104(14) 0.0420(11) Uani 1 1 d . . . . .
H13R H 0.6278 0.1998 0.8694 0.050 Uiso 1 1 calc R . . . .
H13S H 0.6785 0.1338 0.8927 0.050 Uiso 1 1 calc R . . . .
C138 C 0.6812(3) 0.2098(2) 0.93377(17) 0.0707(15) Uani 1 1 d . . . . .
H13T H 0.6637 0.2583 0.9269 0.085 Uiso 1 1 calc R . . . .
H13U H 0.7334 0.2058 0.9390 0.085 Uiso 1 1 calc R . . . .
C139 C 0.6355(3) 0.1718(2) 0.98926(18) 0.0811(18) Uani 1 1 d . . . . .
H13V H 0.6251 0.2006 1.0182 0.097 Uiso 1 1 calc R . . . .
H13W H 0.5876 0.1647 0.9801 0.097 Uiso 1 1 calc R . . . .
C140 C 0.6697(3) 0.1052(3) 1.0170(2) 0.098(2) Uani 1 1 d . . . . .
H14S H 0.6404 0.0693 1.0152 0.147 Uiso 1 1 calc GR . . . .
H14T H 0.6710 0.1041 1.0581 0.147 Uiso 1 1 calc GR . . . .
H14U H 0.7201 0.0985 0.9961 0.147 Uiso 1 1 calc GR . . . .
C141 C 0.7121(2) 0.18142(16) 0.77856(14) 0.0413(11) Uani 1 1 d . . . . .
H14V H 0.6656 0.2078 0.7698 0.050 Uiso 1 1 calc R . . . .
H14W H 0.7016 0.1333 0.7921 0.050 Uiso 1 1 calc R . . . .
C142 C 0.7685(2) 0.18963(19) 0.72217(16) 0.0516(14) Uani 1 1 d . . . . .
H14X H 0.8093 0.1538 0.7270 0.062 Uiso 1 1 calc R . . . .
H14Y H 0.7895 0.2339 0.7137 0.062 Uiso 1 1 calc R . . . .
C143 C 0.7320(3) 0.1851(2) 0.67058(18) 0.0684(16) Uani 1 1 d . . . . .
H14Z H 0.7013 0.1461 0.6826 0.082 Uiso 1 1 calc R . . . .
H H 0.7708 0.1778 0.6372 0.082 Uiso 1 1 calc R . . . .
C144 C 0.6824(3) 0.2519(2) 0.65059(19) 0.0763(16) Uani 1 1 d . . . . .
H0AA H 0.6507 0.2641 0.6851 0.114 Uiso 1 1 calc GR . . . .
HA H 0.6516 0.2446 0.6240 0.114 Uiso 1 1 calc GR . . . .
HB H 0.7141 0.2886 0.6303 0.114 Uiso 1 1 calc GR . . . .
C145 C 0.1403(2) 0.2076(3) 0.17189(18) 0.157(3) Uani 1 1 d D . . . .
H14B H 0.1010 0.2107 0.2060 0.188 Uiso 0.482(7) 1 calc R . P A 1
H14C H 0.1626 0.2515 0.1598 0.188 Uiso 0.482(7) 1 calc R . P A 1
H14D H 0.1106 0.2426 0.1906 0.188 Uiso 0.518(7) 1 calc R . P A 2
H14E H 0.1323 0.1642 0.2007 0.188 Uiso 0.518(7) 1 calc R . P A 2
C146 C 0.1976(3) 0.1577(3) 0.1949(3) 0.086(4) Uani 0.482(7) 1 d D . P A 1
H14F H 0.2372 0.1502 0.1621 0.103 Uiso 0.482(7) 1 calc R . P A 1
H14G H 0.1758 0.1141 0.2136 0.103 Uiso 0.482(7) 1 calc R . P A 1
C147 C 0.2303(3) 0.1809(3) 0.2389(2) 0.0882(19) Uani 1 1 d . . . . .
H14H H 0.1886 0.1887 0.2701 0.106 Uiso 0.482(7) 1 calc R . P A 1
H14I H 0.2617 0.1419 0.2570 0.106 Uiso 0.482(7) 1 calc R . P A 1
H14J H 0.1897 0.1796 0.2729 0.106 Uiso 0.518(7) 1 calc R . P A 2
H14K H 0.2597 0.1369 0.2410 0.106 Uiso 0.518(7) 1 calc R . P A 2
C148 C 0.2735(4) 0.2387(3) 0.2253(3) 0.140(3) Uani 1 1 d . . . . .
H14L H 0.2993 0.2455 0.1846 0.210 Uiso 1 1 calc GR . . . .
H14M H 0.3096 0.2309 0.2516 0.210 Uiso 1 1 calc GR . . . .
H14N H 0.2407 0.2790 0.2303 0.210 Uiso 1 1 calc GR . . . .
C149 C 0.15617(19) 0.18248(16) 0.07588(15) 0.0561(13) Uani 1 1 d D U . . .
H14O H 0.1898 0.2193 0.0606 0.067 Uiso 0.473(5) 1 calc R . P B 1
H14P H 0.1268 0.1852 0.0448 0.067 Uiso 0.473(5) 1 calc R . P B 1
H14Q H 0.1707 0.1340 0.0902 0.067 Uiso 0.527(5) 1 calc R . P B 2
H14R H 0.1289 0.1856 0.0434 0.067 Uiso 0.527(5) 1 calc R . P B 2
C150 C 0.2070(3) 0.1172(2) 0.0759(3) 0.053(3) Uani 0.473(5) 1 d D . P B 1
H15A H 0.2273 0.1017 0.1128 0.064 Uiso 0.473(5) 1 calc R . P B 1
H15B H 0.1807 0.0806 0.0703 0.064 Uiso 0.473(5) 1 calc R . P B 1
C151 C 0.2663(4) 0.1390(4) 0.0247(3) 0.150(3) Uani 1 1 d . U . . .
H15C H 0.2362 0.1620 -0.0055 0.180 Uiso 0.473(5) 1 calc R . P B 1
H15D H 0.2843 0.0952 0.0144 0.180 Uiso 0.473(5) 1 calc R . P B 1
H15E H 0.2715 0.0980 0.0562 0.180 Uiso 0.527(5) 1 calc R . P B 2
H15F H 0.2445 0.1293 -0.0069 0.180 Uiso 0.527(5) 1 calc R . P B 2
C152 C 0.3365(3) 0.1772(3) 0.0026(2) 0.135(3) Uani 1 1 d . . . . .
H15G H 0.3624 0.1740 0.0354 0.203 Uiso 1 1 calc GR . . . .
H15H H 0.3231 0.2248 -0.0141 0.203 Uiso 1 1 calc GR . . . .
H15I H 0.3689 0.1572 -0.0275 0.203 Uiso 1 1 calc GR . . . .
C153 C 0.0443(3) 0.1582(3) 0.1443(2) 0.116(3) Uani 1 1 d . . . . .
H15J H 0.0650 0.1137 0.1642 0.139 Uiso 1 1 calc R . . . .
H15K H 0.0256 0.1521 0.1099 0.139 Uiso 1 1 calc R . . . .
C154 C -0.0226(3) 0.1850(3) 0.1883(2) 0.145(3) Uani 1 1 d D U . . .
H15L H -0.0018 0.2115 0.2100 0.174 Uiso 1 1 calc R . . . .
H15M H -0.0553 0.2169 0.1641 0.174 Uiso 1 1 calc R . . . .
C155 C -0.0705(4) 0.1359(3) 0.2325(3) 0.266(3) Uani 1 1 d D U . . .
H15N H -0.0415 0.1075 0.2616 0.319 Uiso 1 1 calc R . . . .
H15O H -0.1122 0.1605 0.2536 0.319 Uiso 1 1 calc R . . . .
C156 C -0.0964(4) 0.0967(3) 0.2036(3) 0.221(3) Uani 1 1 d . . . . .
H15P H -0.0885 0.1174 0.1615 0.332 Uiso 1 1 calc GR . . . .
H15Q H -0.1493 0.0926 0.2181 0.332 Uiso 1 1 calc GR . . . .
H15R H -0.0701 0.0518 0.2103 0.332 Uiso 1 1 calc GR . . . .
C157 C 0.0740(2) 0.2762(2) 0.10195(18) 0.0721(14) Uani 1 1 d . . . . .
H15S H 0.0480 0.2938 0.1362 0.087 Uiso 1 1 calc R . . . .
H15T H 0.1173 0.3030 0.0846 0.087 Uiso 1 1 calc R . . . .
C158 C 0.0244(2) 0.29009(18) 0.05862(17) 0.0530(13) Uani 1 1 d . . . . .
H15U H -0.0231 0.2701 0.0770 0.064 Uiso 1 1 calc R . . . .
H15V H 0.0468 0.2689 0.0256 0.064 Uiso 1 1 calc R . . . .
C159 C 0.0096(3) 0.3688(2) 0.0348(2) 0.0878(18) Uani 1 1 d . . . . .
H15W H -0.0068 0.3900 0.0687 0.105 Uiso 1 1 calc R . . . .
H15X H 0.0567 0.3873 0.0132 0.105 Uiso 1 1 calc R . . . .
C160 C -0.0446(3) 0.3877(2) -0.0032(2) 0.0807(18) Uani 1 1 d . . . . .
H16B H -0.0269 0.3707 -0.0388 0.121 Uiso 1 1 calc GR . . . .
H16C H -0.0527 0.4371 -0.0137 0.121 Uiso 1 1 calc GR . . . .
H16D H -0.0911 0.3684 0.0172 0.121 Uiso 1 1 calc GR . . . .
C161 C 0.5593(3) 0.8349(2) 0.64060(18) 0.0750(17) Uani 1 1 d . . . . .
H16E H 0.5537 0.8177 0.6065 0.090 Uiso 1 1 calc R . . . .
H16F H 0.5791 0.7962 0.6688 0.090 Uiso 1 1 calc R . . . .
C162 C 0.6183(3) 0.8865(2) 0.6192(2) 0.0851(17) Uani 1 1 d . . . . .
H16G H 0.5948 0.9305 0.6009 0.102 Uiso 1 1 calc R . . . .
H16H H 0.6370 0.8926 0.6536 0.102 Uiso 1 1 calc R . . . .
C163 C 0.6820(3) 0.8672(3) 0.5764(2) 0.099(2) Uani 1 1 d . . . . .
H16I H 0.6629 0.8550 0.5447 0.119 Uiso 1 1 calc R . . . .
H16J H 0.7109 0.9070 0.5585 0.119 Uiso 1 1 calc R . . . .
C164 C 0.7315(3) 0.8110(3) 0.6011(2) 0.131(2) Uani 1 1 d . . . . .
H16K H 0.7511 0.8225 0.6325 0.196 Uiso 1 1 calc GR . . . .
H16L H 0.7724 0.8022 0.5703 0.196 Uiso 1 1 calc GR . . . .
H16M H 0.7042 0.7705 0.6171 0.196 Uiso 1 1 calc GR . . . .
C165 C 0.4466(3) 0.91340(19) 0.62745(16) 0.0658(16) Uani 1 1 d . . . . .
H16N H 0.3961 0.9238 0.6477 0.079 Uiso 1 1 calc R . . . .
H16O H 0.4739 0.9542 0.6197 0.079 Uiso 1 1 calc R . . . .
C166 C 0.4412(3) 0.89886(19) 0.56928(16) 0.0700(15) Uani 1 1 d . . . . .
H16P H 0.4914 0.8946 0.5460 0.084 Uiso 1 1 calc R . . . .
H16Q H 0.4188 0.8555 0.5762 0.084 Uiso 1 1 calc R . . . .
C167 C 0.3953(3) 0.9544(3) 0.53574(19) 0.144(3) Uani 1 1 d D . . . .
H16R H 0.4283 0.9908 0.5158 0.173 Uiso 1 1 calc R . . . .
H16S H 0.3818 0.9366 0.5045 0.173 Uiso 1 1 calc R . . . .
C168 C 0.3284(3) 0.9864(3) 0.5631(3) 0.297(4) Uani 1 1 d D . . . .
H16T H 0.2856 0.9655 0.5585 0.445 Uiso 1 1 calc GR . . . .
H16U H 0.3247 1.0346 0.5445 0.445 Uiso 1 1 calc GR . . . .
H16V H 0.3294 0.9806 0.6049 0.445 Uiso 1 1 calc GR . . . .
C169 C 0.4854(3) 0.88680(18) 0.72127(16) 0.0786(15) Uani 1 1 d . . . . .
H16W H 0.5118 0.9285 0.7072 0.094 Uiso 1 1 calc R . . . .
H16X H 0.4339 0.8998 0.7379 0.094 Uiso 1 1 calc R . . . .
C170 C 0.5209(3) 0.8407(2) 0.76892(16) 0.0791(15) Uani 1 1 d . . . . .
H17A H 0.5746 0.8330 0.7552 0.095 Uiso 1 1 calc R . . . .
H17B H 0.4991 0.7966 0.7808 0.095 Uiso 1 1 calc R . . . .
C171 C 0.5064(3) 0.8772(2) 0.8237(2) 0.1051(19) Uani 1 1 d . . . . .
H17C H 0.5279 0.9214 0.8106 0.126 Uiso 1 1 calc R . . . .
H17D H 0.4525 0.8856 0.8358 0.126 Uiso 1 1 calc R . . . .
C172 C 0.5370(3) 0.8386(2) 0.8733(2) 0.108(2) Uani 1 1 d . . . . .
H17E H 0.5004 0.8092 0.8993 0.162 Uiso 1 1 calc GR . . . .
H17F H 0.5506 0.8693 0.8946 0.162 Uiso 1 1 calc GR . . . .
H17G H 0.5810 0.8110 0.8601 0.162 Uiso 1 1 calc GR . . . .
C173 C 0.4393(2) 0.79442(18) 0.68675(17) 0.0687(14) Uani 1 1 d . . . . .
H17H H 0.4409 0.7767 0.6515 0.082 Uiso 1 1 calc R . . . .
H17I H 0.4641 0.7592 0.7147 0.082 Uiso 1 1 calc R . . . .
C174 C 0.3634(3) 0.8040(2) 0.7131(2) 0.0877(19) Uani 1 1 d . . . . .
H17J H 0.3351 0.8344 0.6846 0.105 Uiso 1 1 calc R . . . .
H17K H 0.3593 0.8238 0.7475 0.105 Uiso 1 1 calc R . . . .
C175 C 0.3336(3) 0.7326(2) 0.7320(2) 0.090(2) Uani 1 1 d . . . . .
H17L H 0.3385 0.7130 0.6973 0.108 Uiso 1 1 calc R . . . .
H17M H 0.3627 0.7024 0.7601 0.108 Uiso 1 1 calc R . . . .
C176 C 0.2535(3) 0.7383(3) 0.7603(3) 0.140(3) Uani 1 1 d . . . . .
H17N H 0.2486 0.7596 0.7935 0.211 Uiso 1 1 calc GR . . . .
H17O H 0.2353 0.6931 0.7741 0.211 Uiso 1 1 calc GR . . . .
H17P H 0.2244 0.7658 0.7315 0.211 Uiso 1 1 calc GR . . . .
C180 C 0.2259(2) 0.4278(3) 0.32241(19) 0.0759(18) Uani 1 1 d . . . . .
C181 C 0.1960(3) 0.4385(3) 0.2708(2) 0.090(2) Uani 1 1 d . . . . .
H18A H 0.2098 0.4819 0.2451 0.136 Uiso 1 1 calc GR . . . .
H18B H 0.1420 0.4390 0.2808 0.136 Uiso 1 1 calc GR . . . .
H18C H 0.2151 0.4021 0.2506 0.136 Uiso 1 1 calc GR . . . .
C182 C 0.2054(4) 0.4722(3) 0.3627(2) 0.140(3) Uani 1 1 d . . . . .
H18D H 0.2496 0.4911 0.3670 0.210 Uiso 1 1 calc GR . . . .
H18E H 0.1824 0.4466 0.4010 0.210 Uiso 1 1 calc GR . . . .
H18F H 0.1704 0.5089 0.3475 0.210 Uiso 1 1 calc GR . . . .
N1 N 0.15974(14) 0.47752(13) 0.12778(11) 0.0324(9) Uani 1 1 d . . . . .
H1 H 0.1469 0.5208 0.1163 0.039 Uiso 1 1 calc R . . . .
N2 N 0.04439(14) 0.46940(13) 0.18710(12) 0.0358(9) Uani 1 1 d . . . . .
H2 H 0.0367 0.5133 0.1741 0.043 Uiso 1 1 calc R . . . .
N3 N -0.00018(16) 0.51350(13) 0.29117(12) 0.0405(9) Uani 1 1 d . . . . .
H3 H 0.0112 0.5461 0.2600 0.049 Uiso 1 1 calc R . . . .
N4 N 0.04514(16) 0.58040(13) 0.33729(12) 0.0394(9) Uani 1 1 d . . . . .
H4A H 0.0540 0.6060 0.3017 0.047 Uiso 1 1 calc R . . . .
N5 N 0.80605(13) 0.28674(12) -0.00857(11) 0.0292(8) Uani 1 1 d . . . . .
H5A H 0.8221 0.3113 -0.0436 0.035 Uiso 1 1 calc R . . . .
N6 N 0.91336(14) 0.22194(13) -0.02699(11) 0.0327(9) Uani 1 1 d . . . . .
H6A H 0.9162 0.2483 -0.0624 0.039 Uiso 1 1 calc R . . . .
N7 N 1.05410(14) 0.23934(13) -0.09505(11) 0.0333(8) Uani 1 1 d . . . . .
H7A H 1.0292 0.2542 -0.1241 0.040 Uiso 1 1 calc R . . . .
N8 N 1.10543(15) 0.34116(13) -0.12354(12) 0.0388(9) Uani 1 1 d . . . . .
H8A H 1.0788 0.3511 -0.1517 0.047 Uiso 1 1 calc R . . . .
N9 N 0.34255(15) 0.80381(14) 0.49361(12) 0.0374(9) Uani 1 1 d . . . . .
H9 H 0.3536 0.8166 0.4552 0.045 Uiso 1 1 calc R . . . .
N10 N 0.46573(15) 0.76807(13) 0.48847(11) 0.0349(9) Uani 1 1 d . . . . .
H10A H 0.4690 0.7882 0.4511 0.042 Uiso 1 1 calc R . . . .
N11 N 0.59847(14) 0.82383(13) 0.43449(11) 0.0319(8) Uani 1 1 d . . . . .
H11D H 0.5593 0.8528 0.4358 0.038 Uiso 1 1 calc R . . . .
N12 N 0.63840(15) 0.89782(13) 0.34895(12) 0.0373(9) Uani 1 1 d . . . . .
H12A H 0.5966 0.9211 0.3587 0.045 Uiso 1 1 calc R . . . .
N13 N -0.27153(14) 1.00482(12) 0.70419(11) 0.0298(8) Uani 1 1 d . . . . .
H13A H -0.3051 1.0131 0.6813 0.036 Uiso 1 1 calc R . . . .
N14 N -0.37022(14) 1.02599(13) 0.77454(11) 0.0317(8) Uani 1 1 d . . . . .
H14A H -0.3979 1.0288 0.7479 0.038 Uiso 1 1 calc R . . . .
N15 N -0.47532(15) 1.13371(13) 0.77632(12) 0.0333(8) Uani 1 1 d . . . . .
H15 H -0.4796 1.1131 0.7490 0.040 Uiso 1 1 calc R . . . .
N16 N -0.50049(16) 1.22931(12) 0.70917(11) 0.0366(9) Uani 1 1 d . . . . .
H16A H -0.5022 1.2002 0.6878 0.044 Uiso 1 1 calc R . . . .
N17 N 0.80266(15) 0.65765(13) 0.30489(11) 0.0354(9) Uani 1 1 d . . . . .
N18 N 0.73566(17) 0.20359(13) 0.82807(13) 0.0464(10) Uani 1 1 d . . . . .
N19 N 0.10248(16) 0.20451(18) 0.12430(11) 0.0598(12) Uani 1 1 d D . . . .
N20 N 0.4845(2) 0.85628(14) 0.66870(13) 0.0611(12) Uani 1 1 d . . . . .
O1 O 0.11799(13) 0.37403(10) 0.17177(10) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.00110(14) 0.47961(11) 0.39001(10) 0.0490(8) Uani 1 1 d . . . . .
O3 O 0.84415(13) 0.20309(13) 0.06552(10) 0.0482(9) Uani 1 1 d . . . . .
O4 O 1.15445(12) 0.25218(12) -0.05895(10) 0.0407(8) Uani 1 1 d . . . . .
O5 O 0.38666(13) 0.74409(12) 0.57569(10) 0.0449(8) Uani 1 1 d . . . . .
O6 O 0.71165(12) 0.80269(11) 0.38210(10) 0.0396(8) Uani 1 1 d . . . . .
O7 O -0.25373(13) 0.99817(11) 0.79794(10) 0.0407(7) Uani 1 1 d . . . . .
O8 O -0.48183(13) 1.23648(11) 0.79888(10) 0.0424(8) Uani 1 1 d . . . . .
O9 O 0.49059(12) 0.93670(10) 0.40251(9) 0.0362(7) Uani 1 1 d . . . . .
O10 O 0.43961(13) 0.84785(9) 0.37578(9) 0.0367(7) Uani 1 1 d . . . . .
O11 O 0.46900(12) 0.94930(10) 0.30371(9) 0.0314(7) Uani 1 1 d . . . . .
O12 O 0.36520(12) 0.95185(11) 0.38206(9) 0.0379(7) Uani 1 1 d . . . . .
O13 O 0.02380(11) 0.61173(10) 0.17780(9) 0.0291(7) Uani 1 1 d . . . . .
O14 O 0.14889(12) 0.62249(10) 0.12519(9) 0.0315(7) Uani 1 1 d . . . . .
O15 O 0.11707(12) 0.63495(11) 0.22524(9) 0.0361(7) Uani 1 1 d . . . . .
O16 O 0.07335(11) 0.72086(9) 0.14737(9) 0.0274(6) Uani 1 1 d . . . . .
O18 O 0.2725(3) 0.3798(3) 0.33237(18) 0.150(2) Uani 1 1 d . . . . .
S1 S 0.44000(5) 0.92216(4) 0.36692(4) 0.0289(2) Uani 1 1 d . . . . .
S2 S 0.09240(5) 0.64750(4) 0.16894(3) 0.0272(2) Uani 1 1 d . . . . .
C185 C 0.2998(3) 0.5345(2) 0.53386(13) 0.145(2) Uani 1 1 d D U . . .
H18G H 0.2578 0.5100 0.5331 0.217 Uiso 1 1 calc DGR . . . .
H18H H 0.2849 0.5633 0.5621 0.217 Uiso 1 1 calc DGR . . . .
H18I H 0.3406 0.5021 0.5455 0.217 Uiso 1 1 calc DGR . . . .
C183 C 0.3228(4) 0.5750(2) 0.47735(16) 0.952(4) Uani 1 1 d D U . . .
C184 C 0.3633(3) 0.63142(16) 0.4734(2) 0.327(5) Uani 1 1 d D U . . .
H18J H 0.4012 0.6177 0.4984 0.491 Uiso 1 1 calc GR . . . .
H18K H 0.3295 0.6676 0.4865 0.491 Uiso 1 1 calc GR . . . .
H18L H 0.3869 0.6478 0.4327 0.491 Uiso 1 1 calc GR . . . .
O19 O 0.3192(3) 0.55282(19) 0.43472(13) 0.357(6) Uani 1 1 d D . . . .
C1A C 0.2045(6) 0.2175(5) 0.1708(4) 0.128(4) Uani 0.518(7) 1 d . . P A 2
H1AA H 0.2100 0.2667 0.1611 0.153 Uiso 0.518(7) 1 calc R . P A 2
H1AB H 0.2373 0.1978 0.1400 0.153 Uiso 0.518(7) 1 calc R . P A 2
C1B C 0.2209(4) 0.2144(4) 0.0517(3) 0.045(2) Uani 0.527(5) 1 d . . P B 2
H1BA H 0.2453 0.2255 0.0813 0.054 Uiso 0.527(5) 1 calc R . P B 2
H1BB H 0.2145 0.2547 0.0198 0.054 Uiso 0.527(5) 1 calc R . P B 2


_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
C1 C2 1.355(6) . ?
C1 C9 1.555(5) . ?
C1 C36 1.476(5) . ?
C2 C3 1.517(5) . ?
C2 C15 1.448(5) . ?
C3 C4 1.385(5) . ?
C3 C8 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(7) . ?
C9 C14 1.341(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.425(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.355(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.338(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.331(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(5) . ?
C15 C20 1.404(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(5) . ?
C18 C19 1.384(5) . ?
C18 N1 1.409(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(4) . ?
C20 H20 0.9500 . ?
C21 N1 1.390(4) . ?
C21 N2 1.357(4) . ?
C21 O1 1.242(4) . ?
C22 C23 1.379(5) . ?
C22 C27 1.405(5) . ?
C22 N2 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(4) . ?
C27 N3 1.415(4) . ?
C28 N3 1.358(5) . ?
C28 N4 1.383(5) . ?
C28 O2 1.227(4) . ?
C29 C30 1.356(4) . ?
C29 C34 1.392(5) . ?
C29 N4 1.414(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(6) . ?
C32 C33 1.396(5) . ?
C32 C35 1.500(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(7) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.390(4) . ?
C36 C41 1.374(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.364(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(4) . ?
C39 C40 1.394(4) . ?
C39 N5 1.403(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?
C42 N5 1.395(4) . ?
C42 N6 1.342(4) . ?
C42 O3 1.237(4) . ?
C43 C44 1.385(4) . ?
C43 C48 1.377(4) . ?
C43 N6 1.405(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.405(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.407(5) . ?
C48 N7 1.422(4) . ?
C49 N7 1.367(5) . ?
C49 N8 1.394(4) . ?
C49 O4 1.203(4) . ?
C50 C51 1.418(5) . ?
C50 C55 1.363(5) . ?
C50 N8 1.431(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 C54 1.378(6) . ?
C53 C56 1.515(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(6) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.219(6) . ?
C57 C65 1.487(6) . ?
C57 C92 1.542(4) . ?
C58 C59 1.508(6) . ?
C58 C71 1.581(6) . ?
C59 C60 1.311(6) . ?
C59 C64 1.400(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.436(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.341(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.308(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.352(7) . ?
C65 C70 1.360(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.357(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.370(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.353(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.464(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.394(5) . ?
C71 C76 1.398(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.335(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.426(4) . ?
C74 C75 1.391(5) . ?
C74 N9 1.360(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.333(5) . ?
C76 H76 0.9500 . ?
C77 N9 1.393(4) . ?
C77 N10 1.322(4) . ?
C77 O5 1.252(4) . ?
C78 C79 1.384(4) . ?
C78 C83 1.418(5) . ?
C78 N10 1.391(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.390(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.321(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.375(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.361(5) . ?
C83 N11 1.412(4) . ?
C84 N11 1.362(4) . ?
C84 N12 1.381(4) . ?
C84 O6 1.218(4) . ?
C85 C86 1.398(5) . ?
C85 C90 1.381(5) . ?
C85 N12 1.385(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.391(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.386(6) . ?
C88 C89 1.360(5) . ?
C88 C91 1.515(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.430(5) . ?
C90 H90 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.391(6) . ?
C92 C97 1.400(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.403(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.390(5) . ?
C95 C96 1.387(6) . ?
C95 N13 1.410(4) . ?
C96 H96 0.9500 . ?
C96 C97 1.345(6) . ?
C97 H97 0.9500 . ?
C98 N13 1.361(4) . ?
C98 N14 1.390(4) . ?
C98 O7 1.239(4) . ?
C99 C100 1.392(5) . ?
C99 C104 1.428(5) . ?
C99 N14 1.387(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.426(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.348(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.369(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.374(5) . ?
C104 N15 1.407(4) . ?
C105 N15 1.368(4) . ?
C105 N16 1.372(4) . ?
C105 O8 1.209(4) . ?
C106 C107 1.368(6) . ?
C106 C111 1.394(5) . ?
C106 N16 1.410(4) . ?
C107 H107 0.9500 . ?
C107 C108 1.356(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.368(6) . ?
C109 C110 1.395(6) . ?
C109 C112 1.431(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.400(5) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.725(6) . ?
C113 N17 1.519(5) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C114 C115 1.641(7) . ?
C115 H11I 0.9900 . ?
C115 H11J 0.9900 . ?
C115 C116 1.518(7) . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C117 H11N 0.9900 . ?
C117 H11O 0.9900 . ?
C117 C118 1.482(5) . ?
C117 N17 1.512(4) . ?
C118 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 C119 1.512(5) . ?
C119 H11R 0.9900 . ?
C119 H11S 0.9900 . ?
C119 C120 1.480(5) . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C121 C122 1.509(5) . ?
C121 N17 1.505(4) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C122 C123 1.544(5) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C123 C124 1.538(7) . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C125 H12N 0.9900 . ?
C125 H12O 0.9900 . ?
C125 C126 1.495(5) . ?
C125 N17 1.498(4) . ?
C126 H12P 0.9900 . ?
C126 H12Q 0.9900 . ?
C126 C127 1.520(5) . ?
C127 H12R 0.9900 . ?
C127 H12S 0.9900 . ?
C127 C128 1.538(7) . ?
C128 H12T 0.9800 . ?
C128 H12U 0.9800 . ?
C128 H12V 0.9800 . ?
C129 H12W 0.9900 . ?
C129 H12X 0.9900 . ?
C129 C130 1.515(5) . ?
C129 N18 1.532(4) . ?
C130 H13B 0.9900 . ?
C130 H13C 0.9900 . ?
C130 C131 1.503(5) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C131 C132 1.474(6) . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C133 C134 1.529(5) . ?
C133 N18 1.501(5) . ?
C134 H13K 0.9900 . ?
C134 H13L 0.9900 . ?
C134 C135 1.532(6) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C135 C136 1.412(7) . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C137 H13R 0.9900 . ?
C137 H13S 0.9900 . ?
C137 C138 1.504(6) . ?
C137 N18 1.510(4) . ?
C138 H13T 0.9900 . ?
C138 H13U 0.9900 . ?
C138 C139 1.515(6) . ?
C139 H13V 0.9900 . ?
C139 H13W 0.9900 . ?
C139 C140 1.487(7) . ?
C140 H14S 0.9800 . ?
C140 H14T 0.9800 . ?
C140 H14U 0.9800 . ?
C141 H14V 0.9900 . ?
C141 H14W 0.9900 . ?
C141 C142 1.521(5) . ?
C141 N18 1.518(5) . ?
C142 H14X 0.9900 . ?
C142 H14Y 0.9900 . ?
C142 C143 1.541(6) . ?
C143 H14Z 0.9900 . ?
C143 H 0.9900 . ?
C143 C144 1.578(6) . ?
C144 H0AA 0.9800 . ?
C144 HA 0.9800 . ?
C144 HB 0.9800 . ?
C145 H14B 0.9900 . ?
C145 H14C 0.9900 . ?
C145 H14D 0.9900 . ?
C145 H14E 0.9900 . ?
C145 C146 1.471(6) . ?
C145 N19 1.464(6) . ?
C145 C1A 1.225(12) . ?
C146 H14F 0.9900 . ?
C146 H14G 0.9900 . ?
C146 C147 1.504(9) . ?
C147 H14H 0.9900 . ?
C147 H14I 0.9900 . ?
C147 H14J 0.9900 . ?
C147 H14K 0.9900 . ?
C147 C148 1.445(8) . ?
C147 C1A 1.748(11) . ?
C148 H14L 0.9800 . ?
C148 H14M 0.9800 . ?
C148 H14N 0.9800 . ?
C149 H14O 0.9900 . ?
C149 H14P 0.9900 . ?
C149 H14Q 0.9900 . ?
C149 H14R 0.9900 . ?
C149 C150 1.540(5) . ?
C149 N19 1.492(4) . ?
C149 C1B 1.392(8) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C150 C151 1.493(9) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 C152 1.537(9) . ?
C151 C1B 1.863(11) . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 H15J 0.9900 . ?
C153 H15K 0.9900 . ?
C153 C154 1.596(8) . ?
C153 N19 1.454(7) . ?
C154 H15L 0.9900 . ?
C154 H15M 0.9900 . ?
C154 C155 1.499(7) . ?
C155 H15N 0.9900 . ?
C155 H15O 0.9900 . ?
C155 C156 1.358(11) . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C157 H15S 0.9900 . ?
C157 H15T 0.9900 . ?
C157 C158 1.470(6) . ?
C157 N19 1.503(5) . ?
C158 H15U 0.9900 . ?
C158 H15V 0.9900 . ?
C158 C159 1.582(6) . ?
C159 H15W 0.9900 . ?
C159 H15X 0.9900 . ?
C159 C160 1.437(7) . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C160 H16D 0.9800 . ?
C161 H16E 0.9900 . ?
C161 H16F 0.9900 . ?
C161 C162 1.541(6) . ?
C161 N20 1.482(6) . ?
C162 H16G 0.9900 . ?
C162 H16H 0.9900 . ?
C162 C163 1.485(7) . ?
C163 H16I 0.9900 . ?
C163 H16J 0.9900 . ?
C163 C164 1.462(8) . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C164 H16M 0.9800 . ?
C165 H16N 0.9900 . ?
C165 H16O 0.9900 . ?
C165 C166 1.513(6) . ?
C165 N20 1.530(5) . ?
C166 H16P 0.9900 . ?
C166 H16Q 0.9900 . ?
C166 C167 1.498(6) . ?
C167 H16R 0.9900 . ?
C167 H16S 0.9900 . ?
C167 C168 1.445(6) . ?
C168 H16T 0.9800 . ?
C168 H16U 0.9800 . ?
C168 H16V 0.9800 . ?
C169 H16W 0.9900 . ?
C169 H16X 0.9900 . ?
C169 C170 1.495(6) . ?
C169 N20 1.536(5) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C171 1.623(6) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C171 C172 1.429(7) . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C173 H17H 0.9900 . ?
C173 H17I 0.9900 . ?
C173 C174 1.435(6) . ?
C173 N20 1.530(5) . ?
C174 H17J 0.9900 . ?
C174 H17K 0.9900 . ?
C174 C175 1.557(7) . ?
C175 H17L 0.9900 . ?
C175 H17M 0.9900 . ?
C175 C176 1.509(7) . ?
C176 H17N 0.9800 . ?
C176 H17O 0.9800 . ?
C176 H17P 0.9800 . ?
C180 C181 1.406(7) . ?
C180 C182 1.449(8) . ?
C180 O18 1.236(6) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4A 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7A 0.8800 . ?
N8 H8A 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10A 0.8800 . ?
N11 H11D 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13A 0.8800 . ?
N14 H14A 0.8800 . ?
N15 H15 0.8800 . ?
N16 H16A 0.8800 . ?
O9 S1 1.480(3) . ?
O10 S1 1.486(2) . ?
O11 S1 1.490(2) . ?
O12 S1 1.458(2) . ?
O13 S2 1.497(2) . ?
O14 S2 1.467(2) . ?
O15 S2 1.457(2) . ?
O16 S2 1.4872(19) . ?
C185 H18G 0.9800 . ?
C185 H18H 0.9800 . ?
C185 H18I 0.9800 . ?
C185 C183 1.417(4) . ?
C183 C184 1.427(6) . ?
C183 O19 1.227(5) . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 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
C2 C1 C9 116.7(3) . . ?
C2 C1 C36 126.1(4) . . ?
C36 C1 C9 117.1(3) . . ?
C1 C2 C3 117.1(3) . . ?
C1 C2 C15 126.2(4) . . ?
C15 C2 C3 116.4(3) . . ?
C4 C3 C2 124.4(3) . . ?
C4 C3 C8 117.7(3) . . ?
C8 C3 C2 117.2(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.5(4) . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C1 115.8(3) . . ?
C14 C9 C1 123.8(4) . . ?
C14 C9 C10 120.0(4) . . ?
C9 C10 H10 122.7 . . ?
C11 C10 C9 114.7(4) . . ?
C11 C10 H10 122.7 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 118.7 . . ?
C13 C14 C9 122.5(5) . . ?
C13 C14 H14 118.7 . . ?
C16 C15 C2 120.3(3) . . ?
C16 C15 C20 115.6(3) . . ?
C20 C15 C2 124.1(3) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.8(3) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 N1 121.9(3) . . ?
C19 C18 N1 119.2(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
N2 C21 N1 115.3(3) . . ?
O1 C21 N1 119.8(3) . . ?
O1 C21 N2 124.9(3) . . ?
C23 C22 C27 119.0(3) . . ?
C23 C22 N2 120.7(3) . . ?
N2 C22 C27 120.2(3) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 N3 119.1(3) . . ?
C26 C27 C22 119.3(3) . . ?
C26 C27 N3 121.6(3) . . ?
N3 C28 N4 112.1(3) . . ?
O2 C28 N3 125.1(3) . . ?
O2 C28 N4 122.7(4) . . ?
C30 C29 C34 119.6(4) . . ?
C30 C29 N4 125.4(3) . . ?
C34 C29 N4 115.0(3) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 118.4 . . ?
C32 C31 C30 123.1(3) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 C33 115.9(4) . . ?
C31 C32 C35 122.9(4) . . ?
C33 C32 C35 121.0(4) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.1(4) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C1 122.5(3) . . ?
C41 C36 C1 120.5(3) . . ?
C41 C36 C37 117.0(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.7(3) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C40 117.8(3) . . ?
C38 C39 N5 117.7(3) . . ?
C40 C39 N5 124.5(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 C40 122.4(3) . . ?
C36 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
N6 C42 N5 113.0(2) . . ?
O3 C42 N5 121.3(3) . . ?
O3 C42 N6 125.7(3) . . ?
C44 C43 N6 120.7(3) . . ?
C48 C43 C44 120.5(3) . . ?
C48 C43 N6 118.5(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 120.9 . . ?
C47 C46 C45 118.3(3) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.9(3) . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 119.5(3) . . ?
C43 C48 N7 121.7(3) . . ?
C47 C48 N7 118.7(3) . . ?
N7 C49 N8 112.2(3) . . ?
O4 C49 N7 123.2(3) . . ?
O4 C49 N8 124.6(3) . . ?
C51 C50 N8 119.9(3) . . ?
C55 C50 C51 120.6(4) . . ?
C55 C50 N8 119.3(3) . . ?
C50 C51 H51 121.5 . . ?
C52 C51 C50 117.0(3) . . ?
C52 C51 H51 121.5 . . ?
C51 C52 H52 118.8 . . ?
C51 C52 C53 122.4(4) . . ?
C53 C52 H52 118.8 . . ?
C52 C53 C56 122.3(4) . . ?
C54 C53 C52 118.0(4) . . ?
C54 C53 C56 119.6(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 H54 119.4 . . ?
C50 C55 C54 120.2(4) . . ?
C50 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C65 129.9(4) . . ?
C58 C57 C92 115.6(4) . . ?
C65 C57 C92 114.4(3) . . ?
C57 C58 C59 130.9(4) . . ?
C57 C58 C71 115.4(4) . . ?
C59 C58 C71 113.7(3) . . ?
C60 C59 C58 123.6(4) . . ?
C60 C59 C64 118.9(4) . . ?
C64 C59 C58 116.5(3) . . ?
C59 C60 H60 118.8 . . ?
C59 C60 C61 122.3(5) . . ?
C61 C60 H60 118.8 . . ?
C60 C61 H61 123.2 . . ?
C62 C61 C60 113.7(5) . . ?
C62 C61 H61 123.2 . . ?
C61 C62 H62 115.8 . . ?
C63 C62 C61 128.4(6) . . ?
C63 C62 H62 115.8 . . ?
C62 C63 H63 122.1 . . ?
C62 C63 C64 115.9(6) . . ?
C64 C63 H63 122.1 . . ?
C59 C64 H64 119.7 . . ?
C63 C64 C59 120.6(5) . . ?
C63 C64 H64 119.7 . . ?
C66 C65 C57 122.0(4) . . ?
C66 C65 C70 115.8(5) . . ?
C70 C65 C57 121.7(4) . . ?
C65 C66 H66 116.0 . . ?
C65 C66 C67 128.0(5) . . ?
C67 C66 H66 116.0 . . ?
C66 C67 H67 123.1 . . ?
C66 C67 C68 113.8(6) . . ?
C68 C67 H67 123.1 . . ?
C67 C68 H68 117.1 . . ?
C69 C68 C67 125.8(6) . . ?
C69 C68 H68 117.1 . . ?
C68 C69 H69 122.5 . . ?
C68 C69 C70 115.0(4) . . ?
C70 C69 H69 122.5 . . ?
C65 C70 C69 121.5(5) . . ?
C65 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C72 C71 C58 117.8(3) . . ?
C72 C71 C76 114.0(3) . . ?
C76 C71 C58 128.1(3) . . ?
C71 C72 H72 118.0 . . ?
C73 C72 C71 124.0(3) . . ?
C73 C72 H72 118.0 . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.9(3) . . ?
C74 C73 H73 120.1 . . ?
C75 C74 C73 117.3(3) . . ?
N9 C74 C73 124.4(3) . . ?
N9 C74 C75 118.3(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.1(3) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 117.6 . . ?
C75 C76 C71 124.7(3) . . ?
C75 C76 H76 117.6 . . ?
N10 C77 N9 115.7(3) . . ?
O5 C77 N9 119.3(3) . . ?
O5 C77 N10 124.9(3) . . ?
C79 C78 C83 119.4(3) . . ?
C79 C78 N10 121.3(3) . . ?
N10 C78 C83 119.3(3) . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.4(4) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 120.5 . . ?
C81 C80 C79 119.0(4) . . ?
C81 C80 H80 120.5 . . ?
C80 C81 H81 118.9 . . ?
C80 C81 C82 122.1(4) . . ?
C82 C81 H81 118.9 . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.2(4) . . ?
C83 C82 H82 119.4 . . ?
C82 C83 C78 117.6(3) . . ?
C82 C83 N11 123.4(3) . . ?
N11 C83 C78 119.0(3) . . ?
N11 C84 N12 112.3(3) . . ?
O6 C84 N11 123.4(3) . . ?
O6 C84 N12 124.3(3) . . ?
C90 C85 C86 118.1(3) . . ?
C90 C85 N12 117.4(3) . . ?
N12 C85 C86 124.5(3) . . ?
C85 C86 H86 119.5 . . ?
C87 C86 C85 121.1(3) . . ?
C87 C86 H86 119.5 . . ?
C86 C87 H87 119.5 . . ?
C88 C87 C86 121.1(4) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 C91 119.8(3) . . ?
C89 C88 C87 118.4(3) . . ?
C89 C88 C91 121.8(4) . . ?
C88 C89 H89 119.3 . . ?
C88 C89 C90 121.5(4) . . ?
C90 C89 H89 119.3 . . ?
C85 C90 C89 119.8(3) . . ?
C85 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C57 125.2(4) . . ?
C93 C92 C97 114.4(3) . . ?
C97 C92 C57 120.2(4) . . ?
C92 C93 H93 119.1 . . ?
C92 C93 C94 121.7(4) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.1(4) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 N13 118.3(3) . . ?
C96 C95 C94 119.3(3) . . ?
C96 C95 N13 122.4(3) . . ?
C95 C96 H96 120.8 . . ?
C97 C96 C95 118.4(4) . . ?
C97 C96 H96 120.8 . . ?
C92 C97 H97 117.0 . . ?
C96 C97 C92 126.0(5) . . ?
C96 C97 H97 117.0 . . ?
N13 C98 N14 113.9(3) . . ?
O7 C98 N13 123.8(3) . . ?
O7 C98 N14 122.3(3) . . ?
C100 C99 C104 120.3(3) . . ?
N14 C99 C100 121.2(3) . . ?
N14 C99 C104 118.5(3) . . ?
C99 C100 H100 121.5 . . ?
C99 C100 C101 117.1(3) . . ?
C101 C100 H100 121.5 . . ?
C100 C101 H101 119.2 . . ?
C102 C101 C100 121.6(3) . . ?
C102 C101 H101 119.2 . . ?
C101 C102 H102 119.4 . . ?
C101 C102 C103 121.2(4) . . ?
C103 C102 H102 119.4 . . ?
C102 C103 H103 119.8 . . ?
C102 C103 C104 120.3(3) . . ?
C104 C103 H103 119.8 . . ?
C103 C104 C99 119.4(3) . . ?
C103 C104 N15 122.0(3) . . ?
N15 C104 C99 118.5(3) . . ?
N15 C105 N16 112.0(3) . . ?
O8 C105 N15 124.4(3) . . ?
O8 C105 N16 123.6(3) . . ?
C107 C106 C111 118.3(3) . . ?
C107 C106 N16 125.7(4) . . ?
C111 C106 N16 116.0(3) . . ?
C106 C107 H107 119.2 . . ?
C108 C107 C106 121.6(4) . . ?
C108 C107 H107 119.2 . . ?
C107 C108 H108 119.3 . . ?
C107 C108 C109 121.4(4) . . ?
C109 C108 H108 119.3 . . ?
C108 C109 C110 119.1(3) . . ?
C108 C109 C112 122.5(5) . . ?
C110 C109 C112 118.0(5) . . ?
C109 C110 H110 120.5 . . ?
C109 C110 C111 119.0(4) . . ?
C111 C110 H110 120.5 . . ?
C106 C111 C110 120.5(4) . . ?
C106 C111 H111 119.8 . . ?
C110 C111 H111 119.8 . . ?
C109 C112 H11A 109.5 . . ?
C109 C112 H11B 109.5 . . ?
C109 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
H11E C113 H11F 108.2 . . ?
C114 C113 H11E 109.6 . . ?
C114 C113 H11F 109.6 . . ?
N17 C113 H11E 109.6 . . ?
N17 C113 H11F 109.6 . . ?
N17 C113 C114 110.1(3) . . ?
C113 C114 H11G 113.1 . . ?
C113 C114 H11H 113.1 . . ?
H11G C114 H11H 110.5 . . ?
C115 C114 C113 93.1(3) . . ?
C115 C114 H11G 113.1 . . ?
C115 C114 H11H 113.1 . . ?
C114 C115 H11I 111.1 . . ?
C114 C115 H11J 111.1 . . ?
H11I C115 H11J 109.0 . . ?
C116 C115 C114 103.5(4) . . ?
C116 C115 H11I 111.1 . . ?
C116 C115 H11J 111.1 . . ?
C115 C116 H11K 109.5 . . ?
C115 C116 H11L 109.5 . . ?
C115 C116 H11M 109.5 . . ?
H11K C116 H11L 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
H11N C117 H11O 107.2 . . ?
C118 C117 H11N 107.9 . . ?
C118 C117 H11O 107.9 . . ?
C118 C117 N17 117.8(3) . . ?
N17 C117 H11N 107.9 . . ?
N17 C117 H11O 107.9 . . ?
C117 C118 H11P 109.3 . . ?
C117 C118 H11Q 109.3 . . ?
C117 C118 C119 111.7(3) . . ?
H11P C118 H11Q 107.9 . . ?
C119 C118 H11P 109.3 . . ?
C119 C118 H11Q 109.3 . . ?
C118 C119 H11R 108.8 . . ?
C118 C119 H11S 108.8 . . ?
H11R C119 H11S 107.7 . . ?
C120 C119 C118 113.7(3) . . ?
C120 C119 H11R 108.8 . . ?
C120 C119 H11S 108.8 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
C119 C120 H12D 109.5 . . ?
H12B C120 H12C 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
H12E C121 H12F 107.5 . . ?
C122 C121 H12E 108.5 . . ?
C122 C121 H12F 108.5 . . ?
N17 C121 H12E 108.5 . . ?
N17 C121 H12F 108.5 . . ?
N17 C121 C122 115.1(3) . . ?
C121 C122 H12G 109.8 . . ?
C121 C122 H12H 109.8 . . ?
C121 C122 C123 109.4(3) . . ?
H12G C122 H12H 108.2 . . ?
C123 C122 H12G 109.8 . . ?
C123 C122 H12H 109.8 . . ?
C122 C123 H12I 109.4 . . ?
C122 C123 H12J 109.4 . . ?
H12I C123 H12J 108.0 . . ?
C124 C123 C122 111.0(3) . . ?
C124 C123 H12I 109.4 . . ?
C124 C123 H12J 109.4 . . ?
C123 C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
C123 C124 H12M 109.5 . . ?
H12K C124 H12L 109.5 . . ?
H12K C124 H12M 109.5 . . ?
H12L C124 H12M 109.5 . . ?
H12N C125 H12O 107.2 . . ?
C126 C125 H12N 107.8 . . ?
C126 C125 H12O 107.8 . . ?
C126 C125 N17 117.9(3) . . ?
N17 C125 H12N 107.8 . . ?
N17 C125 H12O 107.8 . . ?
C125 C126 H12P 108.7 . . ?
C125 C126 H12Q 108.7 . . ?
C125 C126 C127 114.4(3) . . ?
H12P C126 H12Q 107.6 . . ?
C127 C126 H12P 108.7 . . ?
C127 C126 H12Q 108.7 . . ?
C126 C127 H12R 109.1 . . ?
C126 C127 H12S 109.1 . . ?
C126 C127 C128 112.5(3) . . ?
H12R C127 H12S 107.8 . . ?
C128 C127 H12R 109.1 . . ?
C128 C127 H12S 109.1 . . ?
C127 C128 H12T 109.5 . . ?
C127 C128 H12U 109.5 . . ?
C127 C128 H12V 109.5 . . ?
H12T C128 H12U 109.5 . . ?
H12T C128 H12V 109.5 . . ?
H12U C128 H12V 109.5 . . ?
H12W C129 H12X 107.3 . . ?
C130 C129 H12W 108.1 . . ?
C130 C129 H12X 108.1 . . ?
C130 C129 N18 116.7(3) . . ?
N18 C129 H12W 108.1 . . ?
N18 C129 H12X 108.1 . . ?
C129 C130 H13B 109.8 . . ?
C129 C130 H13C 109.8 . . ?
H13B C130 H13C 108.2 . . ?
C131 C130 C129 109.4(3) . . ?
C131 C130 H13B 109.8 . . ?
C131 C130 H13C 109.8 . . ?
C130 C131 H13D 108.2 . . ?
C130 C131 H13E 108.2 . . ?
H13D C131 H13E 107.3 . . ?
C132 C131 C130 116.4(4) . . ?
C132 C131 H13D 108.2 . . ?
C132 C131 H13E 108.2 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13I C133 H13J 107.6 . . ?
C134 C133 H13I 108.6 . . ?
C134 C133 H13J 108.6 . . ?
N18 C133 H13I 108.6 . . ?
N18 C133 H13J 108.6 . . ?
N18 C133 C134 114.5(3) . . ?
C133 C134 H13K 110.1 . . ?
C133 C134 H13L 110.1 . . ?
C133 C134 C135 108.2(3) . . ?
H13K C134 H13L 108.4 . . ?
C135 C134 H13K 110.1 . . ?
C135 C134 H13L 110.1 . . ?
C134 C135 H13M 107.3 . . ?
C134 C135 H13N 107.3 . . ?
H13M C135 H13N 106.9 . . ?
C136 C135 C134 120.0(5) . . ?
C136 C135 H13M 107.3 . . ?
C136 C135 H13N 107.3 . . ?
C135 C136 H13O 109.5 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13O C136 H13P 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
H13R C137 H13S 107.4 . . ?
C138 C137 H13R 108.3 . . ?
C138 C137 H13S 108.3 . . ?
C138 C137 N18 116.0(3) . . ?
N18 C137 H13R 108.3 . . ?
N18 C137 H13S 108.3 . . ?
C137 C138 H13T 109.1 . . ?
C137 C138 H13U 109.1 . . ?
C137 C138 C139 112.3(4) . . ?
H13T C138 H13U 107.9 . . ?
C139 C138 H13T 109.1 . . ?
C139 C138 H13U 109.1 . . ?
C138 C139 H13V 108.4 . . ?
C138 C139 H13W 108.4 . . ?
H13V C139 H13W 107.4 . . ?
C140 C139 C138 115.6(4) . . ?
C140 C139 H13V 108.4 . . ?
C140 C139 H13W 108.4 . . ?
C139 C140 H14S 109.5 . . ?
C139 C140 H14T 109.5 . . ?
C139 C140 H14U 109.5 . . ?
H14S C140 H14T 109.5 . . ?
H14S C140 H14U 109.5 . . ?
H14T C140 H14U 109.5 . . ?
H14V C141 H14W 107.5 . . ?
C142 C141 H14V 108.6 . . ?
C142 C141 H14W 108.6 . . ?
N18 C141 H14V 108.6 . . ?
N18 C141 H14W 108.6 . . ?
N18 C141 C142 114.8(3) . . ?
C141 C142 H14X 109.6 . . ?
C141 C142 H14Y 109.6 . . ?
C141 C142 C143 110.4(3) . . ?
H14X C142 H14Y 108.1 . . ?
C143 C142 H14X 109.6 . . ?
C143 C142 H14Y 109.6 . . ?
C142 C143 H14Z 109.5 . . ?
C142 C143 H 109.5 . . ?
C142 C143 C144 110.8(4) . . ?
H14Z C143 H 108.1 . . ?
C144 C143 H14Z 109.5 . . ?
C144 C143 H 109.5 . . ?
C143 C144 H0AA 109.5 . . ?
C143 C144 HA 109.5 . . ?
C143 C144 HB 109.5 . . ?
H0AA C144 HA 109.5 . . ?
H0AA C144 HB 109.5 . . ?
HA C144 HB 109.5 . . ?
H14B C145 H14C 106.2 . . ?
H14D C145 H14E 105.7 . . ?
C146 C145 H14B 105.9 . . ?
C146 C145 H14C 105.9 . . ?
N19 C145 H14B 105.9 . . ?
N19 C145 H14C 105.9 . . ?
N19 C145 H14D 104.7 . . ?
N19 C145 H14E 104.7 . . ?
N19 C145 C146 125.7(5) . . ?
C1A C145 H14D 104.7 . . ?
C1A C145 H14E 104.7 . . ?
C1A C145 N19 130.2(6) . . ?
C145 C146 H14F 109.4 . . ?
C145 C146 H14G 109.4 . . ?
C145 C146 C147 111.2(5) . . ?
H14F C146 H14G 108.0 . . ?
C147 C146 H14F 109.4 . . ?
C147 C146 H14G 109.4 . . ?
C146 C147 H14H 106.2 . . ?
C146 C147 H14I 106.2 . . ?
H14H C147 H14I 106.4 . . ?
H14J C147 H14K 111.8 . . ?
C148 C147 C146 124.5(5) . . ?
C148 C147 H14H 106.2 . . ?
C148 C147 H14I 106.2 . . ?
C148 C147 H14J 114.7 . . ?
C148 C147 H14K 114.7 . . ?
C148 C147 C1A 83.4(5) . . ?
C1A C147 H14J 114.7 . . ?
C1A C147 H14K 114.7 . . ?
C147 C148 H14L 109.5 . . ?
C147 C148 H14M 109.5 . . ?
C147 C148 H14N 109.5 . . ?
H14L C148 H14M 109.5 . . ?
H14L C148 H14N 109.5 . . ?
H14M C148 H14N 109.5 . . ?
H14O C149 H14P 105.7 . . ?
H14Q C149 H14R 106.8 . . ?
C150 C149 H14O 104.6 . . ?
C150 C149 H14P 104.6 . . ?
N19 C149 H14O 104.6 . . ?
N19 C149 H14P 104.6 . . ?
N19 C149 H14Q 107.0 . . ?
N19 C149 H14R 107.0 . . ?
N19 C149 C150 130.5(4) . . ?
C1B C149 H14Q 107.0 . . ?
C1B C149 H14R 107.0 . . ?
C1B C149 N19 121.2(4) . . ?
C149 C150 H15A 111.3 . . ?
C149 C150 H15B 111.3 . . ?
H15A C150 H15B 109.2 . . ?
C151 C150 C149 102.1(4) . . ?
C151 C150 H15A 111.4 . . ?
C151 C150 H15B 111.3 . . ?
C150 C151 H15C 100.6 . . ?
C150 C151 H15D 100.6 . . ?
C150 C151 C152 145.2(7) . . ?
H15C C151 H15D 104.3 . . ?
H15E C151 H15F 111.2 . . ?
C152 C151 H15C 100.6 . . ?
C152 C151 H15D 100.6 . . ?
C152 C151 H15E 114.0 . . ?
C152 C151 H15F 114.0 . . ?
C152 C151 C1B 87.7(5) . . ?
C1B C151 H15E 114.0 . . ?
C1B C151 H15F 114.0 . . ?
C151 C152 H15G 109.5 . . ?
C151 C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
H15J C153 H15K 107.9 . . ?
C154 C153 H15J 109.2 . . ?
C154 C153 H15K 109.2 . . ?
N19 C153 H15J 109.2 . . ?
N19 C153 H15K 109.2 . . ?
N19 C153 C154 112.1(5) . . ?
C153 C154 H15L 107.3 . . ?
C153 C154 H15M 107.3 . . ?
H15L C154 H15M 106.9 . . ?
C155 C154 C153 120.0(5) . . ?
C155 C154 H15L 107.3 . . ?
C155 C154 H15M 107.3 . . ?
C154 C155 H15N 110.1 . . ?
C154 C155 H15O 110.1 . . ?
H15N C155 H15O 108.4 . . ?
C156 C155 C154 108.1(6) . . ?
C156 C155 H15N 110.1 . . ?
C156 C155 H15O 110.1 . . ?
C155 C156 H15P 109.5 . . ?
C155 C156 H15Q 109.5 . . ?
C155 C156 H15R 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
H15P C156 H15R 109.5 . . ?
H15Q C156 H15R 109.5 . . ?
H15S C157 H15T 107.1 . . ?
C158 C157 H15S 107.6 . . ?
C158 C157 H15T 107.6 . . ?
C158 C157 N19 118.8(4) . . ?
N19 C157 H15S 107.6 . . ?
N19 C157 H15T 107.6 . . ?
C157 C158 H15U 109.5 . . ?
C157 C158 H15V 109.5 . . ?
C157 C158 C159 110.6(4) . . ?
H15U C158 H15V 108.1 . . ?
C159 C158 H15U 109.5 . . ?
C159 C158 H15V 109.5 . . ?
C158 C159 H15W 108.6 . . ?
C158 C159 H15X 108.6 . . ?
H15W C159 H15X 107.5 . . ?
C160 C159 C158 114.8(4) . . ?
C160 C159 H15W 108.6 . . ?
C160 C159 H15X 108.6 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
C159 C160 H16D 109.5 . . ?
H16B C160 H16C 109.5 . . ?
H16B C160 H16D 109.5 . . ?
H16C C160 H16D 109.5 . . ?
H16E C161 H16F 107.0 . . ?
C162 C161 H16E 107.5 . . ?
C162 C161 H16F 107.5 . . ?
N20 C161 H16E 107.5 . . ?
N20 C161 H16F 107.5 . . ?
N20 C161 C162 119.2(3) . . ?
C161 C162 H16G 108.7 . . ?
C161 C162 H16H 108.7 . . ?
H16G C162 H16H 107.6 . . ?
C163 C162 C161 114.3(4) . . ?
C163 C162 H16G 108.7 . . ?
C163 C162 H16H 108.7 . . ?
C162 C163 H16I 108.6 . . ?
C162 C163 H16J 108.6 . . ?
H16I C163 H16J 107.6 . . ?
C164 C163 C162 114.7(4) . . ?
C164 C163 H16I 108.6 . . ?
C164 C163 H16J 108.6 . . ?
C163 C164 H16K 109.5 . . ?
C163 C164 H16L 109.5 . . ?
C163 C164 H16M 109.5 . . ?
H16K C164 H16L 109.5 . . ?
H16K C164 H16M 109.5 . . ?
H16L C164 H16M 109.5 . . ?
H16N C165 H16O 107.5 . . ?
C166 C165 H16N 108.5 . . ?
C166 C165 H16O 108.5 . . ?
C166 C165 N20 115.2(3) . . ?
N20 C165 H16N 108.5 . . ?
N20 C165 H16O 108.5 . . ?
C165 C166 H16P 109.6 . . ?
C165 C166 H16Q 109.6 . . ?
H16P C166 H16Q 108.1 . . ?
C167 C166 C165 110.4(4) . . ?
C167 C166 H16P 109.6 . . ?
C167 C166 H16Q 109.6 . . ?
C166 C167 H16R 106.6 . . ?
C166 C167 H16S 106.6 . . ?
H16R C167 H16S 106.6 . . ?
C168 C167 C166 122.9(4) . . ?
C168 C167 H16R 106.6 . . ?
C168 C167 H16S 106.6 . . ?
C167 C168 H16T 109.5 . . ?
C167 C168 H16U 109.5 . . ?
C167 C168 H16V 109.5 . . ?
H16T C168 H16U 109.5 . . ?
H16T C168 H16V 109.5 . . ?
H16U C168 H16V 109.5 . . ?
H16W C169 H16X 107.6 . . ?
C170 C169 H16W 108.7 . . ?
C170 C169 H16X 108.7 . . ?
C170 C169 N20 114.3(3) . . ?
N20 C169 H16W 108.7 . . ?
N20 C169 H16X 108.7 . . ?
C169 C170 H17A 110.3 . . ?
C169 C170 H17B 110.3 . . ?
C169 C170 C171 107.1(3) . . ?
H17A C170 H17B 108.6 . . ?
C171 C170 H17A 110.3 . . ?
C171 C170 H17B 110.3 . . ?
C170 C171 H17C 108.8 . . ?
C170 C171 H17D 108.8 . . ?
H17C C171 H17D 107.7 . . ?
C172 C171 C170 113.7(4) . . ?
C172 C171 H17C 108.8 . . ?
C172 C171 H17D 108.8 . . ?
C171 C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
C171 C172 H17G 109.5 . . ?
H17E C172 H17F 109.5 . . ?
H17E C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
H17H C173 H17I 107.3 . . ?
C174 C173 H17H 108.0 . . ?
C174 C173 H17I 108.0 . . ?
C174 C173 N20 117.1(3) . . ?
N20 C173 H17H 108.0 . . ?
N20 C173 H17I 108.0 . . ?
C173 C174 H17J 110.5 . . ?
C173 C174 H17K 110.5 . . ?
C173 C174 C175 106.0(4) . . ?
H17J C174 H17K 108.7 . . ?
C175 C174 H17J 110.5 . . ?
C175 C174 H17K 110.5 . . ?
C174 C175 H17L 109.8 . . ?
C174 C175 H17M 109.8 . . ?
H17L C175 H17M 108.3 . . ?
C176 C175 C174 109.3(4) . . ?
C176 C175 H17L 109.8 . . ?
C176 C175 H17M 109.8 . . ?
C175 C176 H17N 109.5 . . ?
C175 C176 H17O 109.5 . . ?
C175 C176 H17P 109.5 . . ?
H17N C176 H17O 109.5 . . ?
H17N C176 H17P 109.5 . . ?
H17O C176 H17P 109.5 . . ?
C181 C180 C182 122.1(5) . . ?
O18 C180 C181 118.2(5) . . ?
O18 C180 C182 119.7(5) . . ?
C180 C181 H18A 109.5 . . ?
C180 C181 H18B 109.5 . . ?
C180 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C180 C182 H18D 109.5 . . ?
C180 C182 H18E 109.5 . . ?
C180 C182 H18F 109.5 . . ?
H18D C182 H18E 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 N1 H1 118.2 . . ?
C21 N1 C18 123.6(2) . . ?
C21 N1 H1 118.2 . . ?
C21 N2 C22 121.2(3) . . ?
C21 N2 H2 119.4 . . ?
C22 N2 H2 119.4 . . ?
C27 N3 H3 117.6 . . ?
C28 N3 C27 124.9(3) . . ?
C28 N3 H3 117.6 . . ?
C28 N4 C29 127.0(3) . . ?
C28 N4 H4A 116.5 . . ?
C29 N4 H4A 116.5 . . ?
C39 N5 H5A 115.6 . . ?
C42 N5 C39 128.8(2) . . ?
C42 N5 H5A 115.6 . . ?
C42 N6 C43 125.0(3) . . ?
C42 N6 H6A 117.5 . . ?
C43 N6 H6A 117.5 . . ?
C48 N7 H7A 120.0 . . ?
C49 N7 C48 119.9(3) . . ?
C49 N7 H7A 120.0 . . ?
C49 N8 C50 122.1(3) . . ?
C49 N8 H8A 118.9 . . ?
C50 N8 H8A 118.9 . . ?
C74 N9 C77 128.9(3) . . ?
C74 N9 H9 115.5 . . ?
C77 N9 H9 115.5 . . ?
C77 N10 C78 124.9(3) . . ?
C77 N10 H10A 117.5 . . ?
C78 N10 H10A 117.5 . . ?
C83 N11 H11D 117.6 . . ?
C84 N11 C83 124.8(3) . . ?
C84 N11 H11D 117.6 . . ?
C84 N12 C85 126.4(3) . . ?
C84 N12 H12A 116.8 . . ?
C85 N12 H12A 116.8 . . ?
C95 N13 H13A 117.0 . . ?
C98 N13 C95 126.0(3) . . ?
C98 N13 H13A 117.0 . . ?
C98 N14 H14A 118.8 . . ?
C99 N14 C98 122.5(3) . . ?
C99 N14 H14A 118.8 . . ?
C104 N15 H15 118.4 . . ?
C105 N15 C104 123.3(3) . . ?
C105 N15 H15 118.4 . . ?
C105 N16 C106 127.2(3) . . ?
C105 N16 H16A 116.4 . . ?
C106 N16 H16A 116.4 . . ?
C117 N17 C113 110.6(3) . . ?
C121 N17 C113 106.4(2) . . ?
C121 N17 C117 110.0(2) . . ?
C125 N17 C113 111.0(2) . . ?
C125 N17 C117 107.9(2) . . ?
C125 N17 C121 110.9(3) . . ?
C133 N18 C129 105.8(3) . . ?
C133 N18 C137 112.9(3) . . ?
C133 N18 C141 111.9(3) . . ?
C137 N18 C129 109.4(3) . . ?
C137 N18 C141 105.9(3) . . ?
C141 N18 C129 111.1(3) . . ?
C145 N19 C149 110.3(3) . . ?
C145 N19 C157 104.5(4) . . ?
C149 N19 C157 108.3(2) . . ?
C153 N19 C145 111.8(3) . . ?
C153 N19 C149 108.8(4) . . ?
C153 N19 C157 113.0(3) . . ?
C161 N20 C165 112.1(3) . . ?
C161 N20 C169 113.0(4) . . ?
C161 N20 C173 107.3(3) . . ?
C165 N20 C169 103.1(3) . . ?
C165 N20 C173 110.0(3) . . ?
C173 N20 C169 111.4(3) . . ?
O9 S1 O10 109.04(13) . . ?
O9 S1 O11 108.82(13) . . ?
O10 S1 O11 107.22(13) . . ?
O12 S1 O9 111.80(14) . . ?
O12 S1 O10 110.09(14) . . ?
O12 S1 O11 109.76(12) . . ?
O14 S2 O13 109.31(14) . . ?
O14 S2 O16 109.82(11) . . ?
O15 S2 O13 108.07(12) . . ?
O15 S2 O14 111.30(13) . . ?
O15 S2 O16 110.47(14) . . ?
O16 S2 O13 107.78(12) . . ?
H18G C185 H18H 109.5 . . ?
H18G C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
C183 C185 H18G 109.5 . . ?
C183 C185 H18H 109.5 . . ?
C183 C185 H18I 109.5 . . ?
C185 C183 C184 117.6(4) . . ?
O19 C183 C185 117.9(4) . . ?
O19 C183 C184 123.1(4) . . ?
C183 C184 H18J 109.5 . . ?
C183 C184 H18K 109.5 . . ?
C183 C184 H18L 109.5 . . ?
H18J C184 H18K 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C145 C1A C147 110.1(7) . . ?
C145 C1A H1AA 109.6 . . ?
C145 C1A H1AB 109.6 . . ?
C147 C1A H1AA 109.6 . . ?
C147 C1A H1AB 109.6 . . ?
H1AA C1A H1AB 108.2 . . ?
C149 C1B C151 91.8(5) . . ?
C149 C1B H1BA 113.3 . . ?
C149 C1B H1BB 113.3 . . ?
C151 C1B H1BA 113.3 . . ?
C151 C1B H1BB 113.3 . . ?
H1BA C1B H1BB 110.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30 O2 0.95 2.24 2.850(5) 121.1 .
C40 H40 O3 0.95 2.28 2.887(4) 121.2 .
C44 H44 O3 0.95 2.30 2.830(4) 114.5 .
C55 H55 N2 0.95 2.65 3.561(5) 160.2 2_665
C73 H73 O5 0.95 2.30 2.846(4) 116.0 .
C75 H75 O12 0.95 2.50 3.354(4) 150.0 .
C79 H79 O5 0.95 2.32 2.827(5) 112.6 .
C82 H82 O6 0.95 2.39 2.870(4) 111.1 .
C86 H86 O6 0.95 2.39 2.910(4) 114.1 .
C90 H90 O11 0.95 2.40 3.286(4) 155.6 .
C96 H96 O7 0.95 2.29 2.834(4) 115.6 .
C107 H107 O8 0.95 2.29 2.892(4) 120.5 .
C117 H11O O6 0.99 2.32 3.283(4) 163.9 .
C129 H12X O15 0.99 2.46 3.199(4) 131.3 2_666
C133 H13I O16 0.99 2.61 3.343(5) 131.1 2_666
C134 H13K O7 0.99 2.37 3.307(5) 157.9 1_645
C150 H15A O7 0.99 2.65 3.528(7) 148.4 2_566
C157 H15S O1 0.99 2.59 3.164(5) 116.6 .
C158 H15V O4 0.99 2.60 3.501(4) 151.2 1_455
C165 H16O O9 0.99 2.31 3.281(5) 165.7 2_676
C166 H16Q O5 0.99 2.43 3.403(5) 166.9 .
C169 H16W O11 0.99 2.51 3.444(4) 156.2 2_676
C173 H17H O5 0.99 2.49 3.411(5) 155.0 .
C182 H18F N4 0.98 2.61 3.541(8) 159.2 .
N1 H1 O14 0.88 2.15 2.938(3) 148.9 .
N2 H2 O13 0.88 2.02 2.853(3) 156.8 .
N2 H2 S2 0.88 3.02 3.762(3) 143.5 .
N3 H3 O13 0.88 2.08 2.943(3) 166.7 .
N3 H3 S2 0.88 2.93 3.778(3) 162.5 .
N4 H4A O15 0.88 1.96 2.773(3) 152.5 .
N5 H5A O14 0.88 2.10 2.974(3) 173.9 2_665
N6 H6A O16 0.88 1.95 2.800(3) 161.8 2_665
N6 H6A S2 0.88 2.91 3.781(3) 169.7 2_665
N7 H7A O16 0.88 2.05 2.825(4) 145.9 2_665
N7 H7A S2 0.88 3.01 3.766(3) 145.3 2_665
N8 H8A O13 0.88 2.11 2.894(4) 147.8 2_665
N9 H9 O10 0.88 2.24 3.023(3) 148.2 .
N9 H9 S1 0.88 3.00 3.693(3) 137.5 .
N10 H10A O10 0.88 2.04 2.883(3) 159.4 .
N11 H11D O9 0.88 2.10 2.920(3) 155.3 .
N11 H11D S1 0.88 3.02 3.754(3) 142.2 .
N12 H12A O9 0.88 2.06 2.892(3) 156.4 .
N12 H12A S1 0.88 2.87 3.602(3) 142.3 .
N13 H13A O12 0.88 1.99 2.857(4) 166.4 2_576
N13 H13A S1 0.88 2.98 3.813(3) 158.2 2_576
N14 H14A O11 0.88 1.92 2.782(4) 167.8 2_576
N14 H14A S1 0.88 2.90 3.717(3) 154.8 2_576
N15 H15 O11 0.88 1.97 2.830(4) 165.2 2_576
N15 H15 S1 0.88 2.96 3.780(3) 155.6 2_576
N16 H16A O10 0.88 2.09 2.850(3) 143.5 2_576

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
C1 C2 C3 C4 61.3(5) . . . . ?
C1 C2 C3 C8 -128.2(4) . . . . ?
C1 C2 C15 C16 -132.9(4) . . . . ?
C1 C2 C15 C20 50.1(5) . . . . ?
C1 C9 C10 C11 -178.5(4) . . . . ?
C1 C9 C14 C13 179.0(4) . . . . ?
C1 C36 C37 C38 -179.3(4) . . . . ?
C1 C36 C41 C40 178.8(4) . . . . ?
C2 C1 C9 C10 -135.7(4) . . . . ?
C2 C1 C9 C14 51.6(5) . . . . ?
C2 C1 C36 C37 41.1(6) . . . . ?
C2 C1 C36 C41 -138.4(4) . . . . ?
C2 C3 C4 C5 170.3(4) . . . . ?
C2 C3 C8 C7 -173.8(4) . . . . ?
C2 C15 C16 C17 -177.9(3) . . . . ?
C2 C15 C20 C19 179.0(3) . . . . ?
C3 C2 C15 C16 41.3(4) . . . . ?
C3 C2 C15 C20 -135.6(3) . . . . ?
C3 C4 C5 C6 3.1(6) . . . . ?
C4 C3 C8 C7 -2.7(6) . . . . ?
C4 C5 C6 C7 -3.1(7) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C6 C7 C8 C3 2.6(7) . . . . ?
C8 C3 C4 C5 -0.2(5) . . . . ?
C9 C1 C2 C3 -171.6(3) . . . . ?
C9 C1 C2 C15 2.6(5) . . . . ?
C9 C1 C36 C37 -136.1(4) . . . . ?
C9 C1 C36 C41 44.4(5) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C10 C9 C14 C13 6.6(6) . . . . ?
C10 C11 C12 C13 1.7(8) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C12 C13 C14 C9 -3.2(8) . . . . ?
C14 C9 C10 C11 -5.5(6) . . . . ?
C15 C2 C3 C4 -113.5(4) . . . . ?
C15 C2 C3 C8 57.0(4) . . . . ?
C15 C16 C17 C18 -1.6(5) . . . . ?
C16 C15 C20 C19 2.0(4) . . . . ?
C16 C17 C18 C19 2.5(5) . . . . ?
C16 C17 C18 N1 -178.9(3) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C17 C18 N1 C21 56.6(4) . . . . ?
C18 C19 C20 C15 -1.0(4) . . . . ?
C19 C18 N1 C21 -124.8(3) . . . . ?
C20 C15 C16 C17 -0.7(5) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C22 C27 N3 C28 -145.0(3) . . . . ?
C23 C22 C27 C26 2.4(5) . . . . ?
C23 C22 C27 N3 -178.1(3) . . . . ?
C23 C22 N2 C21 -56.5(5) . . . . ?
C23 C24 C25 C26 4.6(6) . . . . ?
C24 C25 C26 C27 -4.9(6) . . . . ?
C25 C26 C27 C22 1.4(5) . . . . ?
C25 C26 C27 N3 -178.0(3) . . . . ?
C26 C27 N3 C28 34.4(5) . . . . ?
C27 C22 C23 C24 -2.8(5) . . . . ?
C27 C22 N2 C21 127.1(4) . . . . ?
C29 C30 C31 C32 3.0(6) . . . . ?
C30 C29 C34 C33 2.7(6) . . . . ?
C30 C29 N4 C28 -1.7(6) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C30 C31 C32 C35 -175.4(4) . . . . ?
C31 C32 C33 C34 -0.8(7) . . . . ?
C32 C33 C34 C29 -0.3(7) . . . . ?
C34 C29 C30 C31 -4.0(6) . . . . ?
C34 C29 N4 C28 177.8(3) . . . . ?
C35 C32 C33 C34 174.2(4) . . . . ?
C36 C1 C2 C3 11.2(5) . . . . ?
C36 C1 C2 C15 -174.6(3) . . . . ?
C36 C1 C9 C10 41.8(4) . . . . ?
C36 C1 C9 C14 -130.9(4) . . . . ?
C36 C37 C38 C39 1.4(6) . . . . ?
C37 C36 C41 C40 -0.7(6) . . . . ?
C37 C38 C39 C40 -2.5(5) . . . . ?
C37 C38 C39 N5 175.5(3) . . . . ?
C38 C39 C40 C41 2.0(5) . . . . ?
C38 C39 N5 C42 -178.6(3) . . . . ?
C39 C40 C41 C36 -0.4(6) . . . . ?
C40 C39 N5 C42 -0.7(6) . . . . ?
C41 C36 C37 C38 0.2(6) . . . . ?
C43 C44 C45 C46 -4.8(7) . . . . ?
C43 C48 N7 C49 115.6(4) . . . . ?
C44 C43 C48 C47 -1.2(6) . . . . ?
C44 C43 C48 N7 -177.2(4) . . . . ?
C44 C43 N6 C42 29.1(6) . . . . ?
C44 C45 C46 C47 1.7(7) . . . . ?
C45 C46 C47 C48 1.7(6) . . . . ?
C46 C47 C48 C43 -2.0(6) . . . . ?
C46 C47 C48 N7 174.1(4) . . . . ?
C47 C48 N7 C49 -60.5(5) . . . . ?
C48 C43 C44 C45 4.5(6) . . . . ?
C48 C43 N6 C42 -157.4(4) . . . . ?
C50 C51 C52 C53 -3.9(6) . . . . ?
C51 C50 C55 C54 -3.6(5) . . . . ?
C51 C50 N8 C49 40.3(5) . . . . ?
C51 C52 C53 C54 -2.2(6) . . . . ?
C51 C52 C53 C56 -178.6(4) . . . . ?
C52 C53 C54 C55 5.6(6) . . . . ?
C53 C54 C55 C50 -2.8(6) . . . . ?
C55 C50 C51 C52 6.8(5) . . . . ?
C55 C50 N8 C49 -143.0(3) . . . . ?
C56 C53 C54 C55 -177.8(4) . . . . ?
C57 C58 C59 C60 -62.7(7) . . . . ?
C57 C58 C59 C64 128.7(5) . . . . ?
C57 C58 C71 C72 122.2(5) . . . . ?
C57 C58 C71 C76 -61.5(7) . . . . ?
C57 C65 C66 C67 -175.5(5) . . . . ?
C57 C65 C70 C69 175.4(4) . . . . ?
C57 C92 C93 C94 -176.6(4) . . . . ?
C57 C92 C97 C96 179.6(4) . . . . ?
C58 C57 C65 C66 -56.9(7) . . . . ?
C58 C57 C65 C70 131.0(5) . . . . ?
C58 C57 C92 C93 -53.0(6) . . . . ?
C58 C57 C92 C97 131.5(5) . . . . ?
C58 C59 C60 C61 -174.0(4) . . . . ?
C58 C59 C64 C63 171.5(4) . . . . ?
C58 C71 C72 C73 176.5(4) . . . . ?
C58 C71 C76 C75 -175.8(4) . . . . ?
C59 C58 C71 C72 -55.4(5) . . . . ?
C59 C58 C71 C76 121.0(5) . . . . ?
C59 C60 C61 C62 6.0(7) . . . . ?
C60 C59 C64 C63 2.3(7) . . . . ?
C60 C61 C62 C63 -3.1(9) . . . . ?
C61 C62 C63 C64 0.1(9) . . . . ?
C62 C63 C64 C59 0.5(8) . . . . ?
C64 C59 C60 C61 -5.7(7) . . . . ?
C65 C57 C58 C59 174.2(4) . . . . ?
C65 C57 C58 C71 -2.9(7) . . . . ?
C65 C57 C92 C93 129.6(4) . . . . ?
C65 C57 C92 C97 -46.0(5) . . . . ?
C65 C66 C67 C68 -0.6(9) . . . . ?
C66 C65 C70 C69 2.9(6) . . . . ?
C66 C67 C68 C69 4.7(9) . . . . ?
C67 C68 C69 C70 -4.7(8) . . . . ?
C68 C69 C70 C65 0.6(7) . . . . ?
C70 C65 C66 C67 -3.0(8) . . . . ?
C71 C58 C59 C60 114.3(4) . . . . ?
C71 C58 C59 C64 -54.2(5) . . . . ?
C71 C72 C73 C74 -0.1(7) . . . . ?
C72 C71 C76 C75 0.7(7) . . . . ?
C72 C73 C74 C75 0.4(6) . . . . ?
C72 C73 C74 N9 179.4(4) . . . . ?
C73 C74 C75 C76 -0.2(6) . . . . ?
C73 C74 N9 C77 -22.0(6) . . . . ?
C74 C75 C76 C71 -0.4(7) . . . . ?
C75 C74 N9 C77 157.0(4) . . . . ?
C76 C71 C72 C73 -0.4(7) . . . . ?
C78 C79 C80 C81 5.4(6) . . . . ?
C78 C83 N11 C84 -149.1(3) . . . . ?
C79 C78 C83 C82 -2.7(5) . . . . ?
C79 C78 C83 N11 179.3(3) . . . . ?
C79 C78 N10 C77 32.7(5) . . . . ?
C79 C80 C81 C82 -6.3(7) . . . . ?
C80 C81 C82 C83 2.5(7) . . . . ?
C81 C82 C83 C78 2.0(6) . . . . ?
C81 C82 C83 N11 179.9(4) . . . . ?
C82 C83 N11 C84 33.1(6) . . . . ?
C83 C78 C79 C80 -0.9(6) . . . . ?
C83 C78 N10 C77 -149.6(3) . . . . ?
C85 C86 C87 C88 1.8(6) . . . . ?
C86 C85 C90 C89 -0.3(6) . . . . ?
C86 C85 N12 C84 -26.6(6) . . . . ?
C86 C87 C88 C89 -1.9(7) . . . . ?
C86 C87 C88 C91 178.0(4) . . . . ?
C87 C88 C89 C90 1.0(7) . . . . ?
C88 C89 C90 C85 0.2(7) . . . . ?
C90 C85 C86 C87 -0.7(6) . . . . ?
C90 C85 N12 C84 152.9(4) . . . . ?
C91 C88 C89 C90 -179.0(4) . . . . ?
C92 C57 C58 C59 -2.8(7) . . . . ?
C92 C57 C58 C71 -179.9(3) . . . . ?
C92 C57 C65 C66 120.1(4) . . . . ?
C92 C57 C65 C70 -52.0(5) . . . . ?
C92 C93 C94 C95 -1.3(5) . . . . ?
C93 C92 C97 C96 3.5(7) . . . . ?
C93 C94 C95 C96 1.1(5) . . . . ?
C93 C94 C95 N13 -177.9(3) . . . . ?
C94 C95 C96 C97 1.4(5) . . . . ?
C94 C95 N13 C98 154.8(3) . . . . ?
C95 C96 C97 C92 -3.9(7) . . . . ?
C96 C95 N13 C98 -24.1(5) . . . . ?
C97 C92 C93 C94 -0.8(6) . . . . ?
C99 C100 C101 C102 3.4(6) . . . . ?
C99 C104 N15 C105 -137.6(3) . . . . ?
C100 C99 C104 C103 1.8(5) . . . . ?
C100 C99 C104 N15 -179.0(3) . . . . ?
C100 C99 N14 C98 -43.6(5) . . . . ?
C100 C101 C102 C103 -0.9(7) . . . . ?
C101 C102 C103 C104 -1.2(6) . . . . ?
C102 C103 C104 C99 0.8(6) . . . . ?
C102 C103 C104 N15 -178.4(3) . . . . ?
C103 C104 N15 C105 41.5(5) . . . . ?
C104 C99 C100 C101 -3.8(6) . . . . ?
C104 C99 N14 C98 138.5(3) . . . . ?
C106 C107 C108 C109 3.0(6) . . . . ?
C107 C106 C111 C110 3.4(5) . . . . ?
C107 C106 N16 C105 12.7(6) . . . . ?
C107 C108 C109 C110 0.3(6) . . . . ?
C107 C108 C109 C112 -172.6(5) . . . . ?
C108 C109 C110 C111 -1.6(6) . . . . ?
C109 C110 C111 C106 -0.3(6) . . . . ?
C111 C106 C107 C108 -4.8(6) . . . . ?
C111 C106 N16 C105 -167.0(3) . . . . ?
C112 C109 C110 C111 171.7(4) . . . . ?
C113 C114 C115 C116 173.4(3) . . . . ?
C114 C113 N17 C117 -64.1(3) . . . . ?
C114 C113 N17 C121 176.5(3) . . . . ?
C114 C113 N17 C125 55.7(4) . . . . ?
C117 C118 C119 C120 174.5(4) . . . . ?
C118 C117 N17 C113 -67.2(4) . . . . ?
C118 C117 N17 C121 50.0(4) . . . . ?
C118 C117 N17 C125 171.2(3) . . . . ?
C121 C122 C123 C124 -172.5(3) . . . . ?
C122 C121 N17 C113 -173.6(3) . . . . ?
C122 C121 N17 C117 66.6(4) . . . . ?
C122 C121 N17 C125 -52.7(4) . . . . ?
C125 C126 C127 C128 -73.2(5) . . . . ?
C126 C125 N17 C113 59.7(4) . . . . ?
C126 C125 N17 C117 -178.9(3) . . . . ?
C126 C125 N17 C121 -58.4(4) . . . . ?
C129 C130 C131 C132 169.9(3) . . . . ?
C130 C129 N18 C133 171.4(3) . . . . ?
C130 C129 N18 C137 -66.8(4) . . . . ?
C130 C129 N18 C141 49.8(4) . . . . ?
C133 C134 C135 C136 52.9(6) . . . . ?
C134 C133 N18 C129 172.3(3) . . . . ?
C134 C133 N18 C137 52.7(4) . . . . ?
C134 C133 N18 C141 -66.6(4) . . . . ?
C137 C138 C139 C140 79.2(6) . . . . ?
C138 C137 N18 C129 -51.1(4) . . . . ?
C138 C137 N18 C133 66.4(4) . . . . ?
C138 C137 N18 C141 -170.9(3) . . . . ?
C141 C142 C143 C144 74.7(4) . . . . ?
C142 C141 N18 C129 67.8(4) . . . . ?
C142 C141 N18 C133 -50.2(3) . . . . ?
C142 C141 N18 C137 -173.5(3) . . . . ?
C145 C146 C147 C148 -65.9(7) . . . . ?
C146 C145 N19 C149 -42.1(6) . . . . ?
C146 C145 N19 C153 79.2(6) . . . . ?
C146 C145 N19 C157 -158.2(5) . . . . ?
C148 C147 C1A C145 -145.2(8) . . . . ?
C149 C150 C151 C152 77.9(11) . . . . ?
C150 C149 N19 C145 59.6(6) . . . . ?
C150 C149 N19 C153 -63.4(6) . . . . ?
C150 C149 N19 C157 173.4(5) . . . . ?
C152 C151 C1B C149 -177.0(5) . . . . ?
C153 C154 C155 C156 -54.1(8) . . . . ?
C154 C153 N19 C145 67.8(5) . . . . ?
C154 C153 N19 C149 -170.1(4) . . . . ?
C154 C153 N19 C157 -49.8(5) . . . . ?
C157 C158 C159 C160 -173.7(4) . . . . ?
C158 C157 N19 C145 -172.0(3) . . . . ?
C158 C157 N19 C149 70.5(4) . . . . ?
C158 C157 N19 C153 -50.2(5) . . . . ?
C161 C162 C163 C164 -70.9(6) . . . . ?
C162 C161 N20 C165 60.8(5) . . . . ?
C162 C161 N20 C169 -55.2(5) . . . . ?
C162 C161 N20 C173 -178.3(4) . . . . ?
C165 C166 C167 C168 -40.7(8) . . . . ?
C166 C165 N20 C161 55.2(5) . . . . ?
C166 C165 N20 C169 177.0(4) . . . . ?
C166 C165 N20 C173 -64.1(5) . . . . ?
C169 C170 C171 C172 179.6(4) . . . . ?
C170 C169 N20 C161 -58.2(4) . . . . ?
C170 C169 N20 C165 -179.4(4) . . . . ?
C170 C169 N20 C173 62.7(5) . . . . ?
C173 C174 C175 C176 -180.0(5) . . . . ?
C174 C173 N20 C161 -177.6(4) . . . . ?
C174 C173 N20 C165 -55.5(5) . . . . ?
C174 C173 N20 C169 58.2(5) . . . . ?
N1 C18 C19 C20 -179.9(3) . . . . ?
N1 C21 N2 C22 -169.4(3) . . . . ?
N2 C21 N1 C18 167.7(3) . . . . ?
N2 C22 C23 C24 -179.3(3) . . . . ?
N2 C22 C27 C26 178.9(3) . . . . ?
N2 C22 C27 N3 -1.6(5) . . . . ?
N3 C28 N4 C29 178.6(3) . . . . ?
N4 C28 N3 C27 179.0(3) . . . . ?
N4 C29 C30 C31 175.5(4) . . . . ?
N4 C29 C34 C33 -176.8(4) . . . . ?
N5 C39 C40 C41 -175.9(3) . . . . ?
N5 C42 N6 C43 -178.3(3) . . . . ?
N6 C42 N5 C39 168.7(3) . . . . ?
N6 C43 C44 C45 178.0(4) . . . . ?
N6 C43 C48 C47 -174.7(3) . . . . ?
N6 C43 C48 N7 9.2(6) . . . . ?
N7 C49 N8 C50 164.0(3) . . . . ?
N8 C49 N7 C48 -164.8(3) . . . . ?
N8 C50 C51 C52 -176.5(3) . . . . ?
N8 C50 C55 C54 179.7(3) . . . . ?
N9 C74 C75 C76 -179.2(4) . . . . ?
N9 C77 N10 C78 177.9(3) . . . . ?
N10 C77 N9 C74 -170.1(3) . . . . ?
N10 C78 C79 C80 176.7(4) . . . . ?
N10 C78 C83 C82 179.6(3) . . . . ?
N10 C78 C83 N11 1.6(5) . . . . ?
N11 C84 N12 C85 -175.0(3) . . . . ?
N12 C84 N11 C83 177.7(3) . . . . ?
N12 C85 C86 C87 178.8(4) . . . . ?
N12 C85 C90 C89 -179.8(4) . . . . ?
N13 C95 C96 C97 -179.8(4) . . . . ?
N13 C98 N14 C99 -173.6(3) . . . . ?
N14 C98 N13 C95 179.8(3) . . . . ?
N14 C99 C100 C101 178.4(3) . . . . ?
N14 C99 C104 C103 179.7(3) . . . . ?
N14 C99 C104 N15 -1.1(5) . . . . ?
N15 C105 N16 C106 -179.3(3) . . . . ?
N16 C105 N15 C104 178.9(3) . . . . ?
N16 C106 C107 C108 175.6(4) . . . . ?
N16 C106 C111 C110 -176.9(3) . . . . ?
N17 C113 C114 C115 173.0(3) . . . . ?
N17 C117 C118 C119 174.3(3) . . . . ?
N17 C121 C122 C123 -170.1(3) . . . . ?
N17 C125 C126 C127 166.0(3) . . . . ?
N18 C129 C130 C131 167.3(3) . . . . ?
N18 C133 C134 C135 155.8(4) . . . . ?
N18 C137 C138 C139 -163.0(3) . . . . ?
N18 C141 C142 C143 -164.2(3) . . . . ?
N19 C145 C146 C147 173.5(4) . . . . ?
N19 C145 C1A C147 -154.2(6) . . . . ?
N19 C149 C150 C151 -156.4(5) . . . . ?
N19 C149 C1B C151 157.4(4) . . . . ?
N19 C153 C154 C155 -153.9(6) . . . . ?
N19 C157 C158 C159 -172.5(3) . . . . ?
N20 C161 C162 C163 -162.1(4) . . . . ?
N20 C165 C166 C167 173.1(4) . . . . ?
N20 C169 C170 C171 -172.2(4) . . . . ?
N20 C173 C174 C175 -174.9(4) . . . . ?
O1 C21 N1 C18 -13.7(5) . . . . ?
O1 C21 N2 C22 12.0(5) . . . . ?
O2 C28 N3 C27 0.7(6) . . . . ?
O2 C28 N4 C29 -3.1(6) . . . . ?
O3 C42 N5 C39 -12.1(6) . . . . ?
O3 C42 N6 C43 2.7(6) . . . . ?
O4 C49 N7 C48 15.8(5) . . . . ?
O4 C49 N8 C50 -16.7(5) . . . . ?
O5 C77 N9 C74 5.8(6) . . . . ?
O5 C77 N10 C78 2.2(6) . . . . ?
O6 C84 N11 C83 -0.6(6) . . . . ?
O6 C84 N12 C85 3.2(6) . . . . ?
O7 C98 N13 C95 -0.2(5) . . . . ?
O7 C98 N14 C99 6.4(5) . . . . ?
O8 C105 N15 C104 -0.5(5) . . . . ?
O8 C105 N16 C106 0.1(5) . . . . ?
C1A C145 N19 C149 27.3(10) . . . . ?
C1A C145 N19 C153 148.5(8) . . . . ?
C1A C145 N19 C157 -88.9(9) . . . . ?
C1B C149 N19 C145 -51.6(5) . . . . ?
C1B C149 N19 C153 -174.6(4) . . . . ?
C1B C149 N19 C157 62.2(5) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2025857'
loop_
_audit_author_name
_audit_author_address
'Dan Zhang'
;Northwest University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        L+HPO4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H97 K2 N8 O20 P'
_chemical_formula_weight         1599.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.111(2)
_cell_length_b                   17.685(3)
_cell_length_c                   25.349(5)
_cell_angle_alpha                74.055(4)
_cell_angle_beta                 88.954(5)
_cell_angle_gamma                74.796(4)
_cell_volume                     5029.0(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8067
_cell_measurement_theta_min      1.29
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1692
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9505
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;
# 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 -0.001 0.142 0.104 194 58 ' '
2 0.001 -0.142 0.896 195 61 ' '
3 -0.031 0.500 0.500 819 224 ' '
4 0.242 0.923 0.420 15 2 ' '
5 0.500 0.500 0.000 15 1 ' '
6 0.758 0.077 0.580 15 1 ' '
_platon_squeeze_details          
;
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74883
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_av_sigmaI/netI    0.2058
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         27.47
_reflns_number_total             22165
_reflns_number_gt                8067
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.3022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22165
_refine_ls_number_parameters     993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2133
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2412
_refine_ls_wR_factor_gt          0.2124
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4836(7) -0.2644(4) 1.4784(3) 0.101(3) Uani 1 1 d . . .
H1A H 0.4288 -0.2164 1.4826 0.152 Uiso 1 1 calc R . .
H1B H 0.5377 -0.2867 1.5096 0.152 Uiso 1 1 calc R . .
H1C H 0.4445 -0.3042 1.4760 0.152 Uiso 1 1 calc R . .
C2 C 0.5472(5) -0.2418(3) 1.4258(2) 0.0562(15) Uani 1 1 d . . .
C3 C 0.5721(5) -0.2899(3) 1.3913(2) 0.0550(15) Uani 1 1 d . . .
H3 H 0.5509 -0.3386 1.4003 0.066 Uiso 1 1 calc R . .
C4 C 0.6287(4) -0.2692(3) 1.3428(2) 0.0421(13) Uani 1 1 d . . .
H4 H 0.6442 -0.3033 1.3199 0.050 Uiso 1 1 calc R . .
C5 C 0.6604(4) -0.1982(3) 1.32980(19) 0.0345(11) Uani 1 1 d . . .
C6 C 0.6373(4) -0.1488(3) 1.3648(2) 0.0443(13) Uani 1 1 d . . .
H6 H 0.6592 -0.1004 1.3561 0.053 Uiso 1 1 calc R . .
C7 C 0.5819(5) -0.1708(3) 1.4127(2) 0.0521(15) Uani 1 1 d . . .
H7 H 0.5681 -0.1375 1.4362 0.063 Uiso 1 1 calc R . .
C8 C 0.7575(4) -0.2097(3) 1.2426(2) 0.0376(12) Uani 1 1 d . . .
C9 C 0.8681(4) -0.1884(3) 1.1593(2) 0.0415(13) Uani 1 1 d . . .
C10 C 0.8640(4) -0.1345(3) 1.10638(19) 0.0393(13) Uani 1 1 d . . .
C11 C 0.9375(4) -0.1622(4) 1.0680(2) 0.0563(16) Uani 1 1 d . . .
H11 H 0.9374 -0.1269 1.0333 0.068 Uiso 1 1 calc R . .
C12 C 1.0086(5) -0.2390(4) 1.0802(3) 0.0628(17) Uani 1 1 d . . .
H12 H 1.0544 -0.2562 1.0536 0.075 Uiso 1 1 calc R . .
C13 C 1.0123(4) -0.2908(4) 1.1316(3) 0.0559(16) Uani 1 1 d . . .
H13 H 1.0628 -0.3427 1.1399 0.067 Uiso 1 1 calc R . .
C14 C 0.9409(4) -0.2674(3) 1.1730(2) 0.0478(14) Uani 1 1 d . . .
H14 H 0.9428 -0.3034 1.2077 0.057 Uiso 1 1 calc R . .
C15 C 0.7908(4) 0.0100(3) 1.0503(2) 0.0413(13) Uani 1 1 d . . .
C16 C 0.6895(4) 0.1575(3) 1.0186(2) 0.0406(13) Uani 1 1 d . . .
C17 C 0.6146(4) 0.2205(4) 1.0354(2) 0.0512(15) Uani 1 1 d . . .
H17 H 0.5829 0.2090 1.0694 0.061 Uiso 1 1 calc R . .
C18 C 0.5875(5) 0.2998(3) 1.0017(2) 0.0562(15) Uani 1 1 d . . .
H18 H 0.5367 0.3406 1.0135 0.067 Uiso 1 1 calc R . .
C19 C 0.6340(4) 0.3204(3) 0.9508(2) 0.0464(14) Uani 1 1 d . . .
C20 C 0.7110(4) 0.2556(3) 0.9362(2) 0.0458(14) Uani 1 1 d . . .
H20 H 0.7468 0.2672 0.9033 0.055 Uiso 1 1 calc R . .
C21 C 0.7356(4) 0.1768(3) 0.9677(2) 0.0398(13) Uani 1 1 d . . .
H21 H 0.7836 0.1358 0.9551 0.048 Uiso 1 1 calc R . .
C22 C 0.6075(5) 0.4079(3) 0.9133(2) 0.0505(15) Uani 1 1 d . . .
C23 C 0.5047(5) 0.4500(3) 0.8899(2) 0.0501(14) Uani 1 1 d . . .
C24 C 0.4073(6) 0.4153(3) 0.8994(2) 0.0573(16) Uani 1 1 d . . .
C25 C 0.4025(7) 0.3517(4) 0.8745(3) 0.085(2) Uani 1 1 d . . .
H25 H 0.4620 0.3275 0.8558 0.102 Uiso 1 1 calc R . .
C26 C 0.2915(6) 0.3289(4) 0.8820(3) 0.079(2) Uiso 1 1 d . . .
H26 H 0.2812 0.2884 0.8673 0.095 Uiso 1 1 calc R . .
C27 C 0.2129(8) 0.3613(6) 0.9069(3) 0.107(3) Uiso 1 1 d . . .
H27 H 0.1455 0.3451 0.9084 0.129 Uiso 1 1 calc R . .
C28 C 0.2174(6) 0.4178(5) 0.9318(3) 0.090(3) Uani 1 1 d . . .
H28 H 0.1578 0.4367 0.9525 0.108 Uiso 1 1 calc R . .
C29 C 0.3155(6) 0.4481(4) 0.9257(2) 0.0675(18) Uani 1 1 d . . .
H29 H 0.3173 0.4911 0.9398 0.081 Uiso 1 1 calc R . .
C30 C 0.7110(6) 0.4403(4) 0.9027(4) 0.080(2) Uani 1 1 d . . .
C31 C 0.7797(6) 0.4327(4) 0.9451(5) 0.111(3) Uani 1 1 d . . .
H31 H 0.7648 0.4055 0.9804 0.134 Uiso 1 1 calc R . .
C32 C 0.8818(8) 0.4676(5) 0.9366(6) 0.134(4) Uani 1 1 d . . .
H32 H 0.9295 0.4658 0.9655 0.160 Uiso 1 1 calc R . .
C33 C 0.8980(7) 0.5014(4) 0.8842(6) 0.110(4) Uani 1 1 d . . .
H33 H 0.9589 0.5250 0.8780 0.132 Uiso 1 1 calc R . .
C34 C 0.8338(7) 0.5059(4) 0.8365(5) 0.109(3) Uani 1 1 d . . .
H34 H 0.8552 0.5261 0.8011 0.131 Uiso 1 1 calc R . .
C35 C 0.7364(6) 0.4775(4) 0.8471(4) 0.097(3) Uani 1 1 d . . .
H35 H 0.6868 0.4826 0.8180 0.116 Uiso 1 1 calc R . .
C36 C 0.4844(5) 0.5329(3) 0.8541(2) 0.0495(14) Uani 1 1 d . . .
C37 C 0.4474(8) 0.5476(4) 0.7993(3) 0.097(3) Uani 1 1 d . . .
H37 H 0.4381 0.5044 0.7873 0.116 Uiso 1 1 calc R . .
C38 C 0.4239(6) 0.6253(4) 0.7623(3) 0.078(2) Uani 1 1 d . . .
H38 H 0.4028 0.6323 0.7258 0.094 Uiso 1 1 calc R . .
C39 C 0.4314(4) 0.6909(3) 0.7786(2) 0.0412(13) Uani 1 1 d . . .
C40 C 0.4635(5) 0.6778(3) 0.8321(3) 0.0520(15) Uani 1 1 d . . .
H40 H 0.4672 0.7221 0.8443 0.062 Uiso 1 1 calc R . .
C41 C 0.4910(5) 0.6004(3) 0.8695(2) 0.0527(15) Uani 1 1 d . . .
H41 H 0.5143 0.5944 0.9056 0.063 Uiso 1 1 calc R . .
C42 C 0.3613(4) 0.7995(3) 0.6905(2) 0.0432(14) Uani 1 1 d . . .
C43 C 0.3192(4) 0.9268(3) 0.6171(2) 0.0417(13) Uani 1 1 d . . .
C44 C 0.3872(5) 0.9014(4) 0.5761(2) 0.0577(16) Uani 1 1 d . . .
H44 H 0.4463 0.8536 0.5859 0.069 Uiso 1 1 calc R . .
C45 C 0.3674(6) 0.9461(5) 0.5220(3) 0.0701(19) Uani 1 1 d . . .
H45 H 0.4100 0.9270 0.4952 0.084 Uiso 1 1 calc R . .
C46 C 0.2859(6) 1.0181(4) 0.5078(2) 0.0656(18) Uani 1 1 d . . .
H46 H 0.2742 1.0487 0.4711 0.079 Uiso 1 1 calc R . .
C47 C 0.2182(5) 1.0477(4) 0.5474(2) 0.0561(15) Uani 1 1 d . . .
H47 H 0.1630 1.0976 0.5370 0.067 Uiso 1 1 calc R . .
C48 C 0.2349(5) 1.0015(3) 0.6021(2) 0.0441(13) Uani 1 1 d . . .
C49 C 0.0633(5) 1.0854(3) 0.6357(2) 0.0414(13) Uani 1 1 d . . .
C50 C -0.0677(5) 1.1661(3) 0.6888(2) 0.0453(13) Uani 1 1 d . . .
C51 C -0.1564(5) 1.2030(3) 0.6492(2) 0.0518(14) Uani 1 1 d . . .
H51 H -0.1563 1.1872 0.6171 0.062 Uiso 1 1 calc R . .
C52 C -0.2466(5) 1.2649(4) 0.6585(3) 0.0598(16) Uani 1 1 d . . .
H52 H -0.3053 1.2913 0.6314 0.072 Uiso 1 1 calc R . .
C53 C -0.2523(5) 1.2884(3) 0.7060(3) 0.0537(15) Uani 1 1 d . . .
C54 C -0.1650(5) 1.2483(4) 0.7459(3) 0.0615(17) Uani 1 1 d . . .
H54 H -0.1684 1.2624 0.7788 0.074 Uiso 1 1 calc R . .
C55 C -0.0722(4) 1.1873(3) 0.7385(2) 0.0445(13) Uani 1 1 d . . .
H55 H -0.0140 1.1610 0.7660 0.053 Uiso 1 1 calc R . .
C56 C -0.3540(5) 1.3567(4) 0.7147(3) 0.079(2) Uani 1 1 d . . .
H56A H -0.3508 1.4081 0.6902 0.119 Uiso 1 1 calc R . .
H56B H -0.3499 1.3589 0.7520 0.119 Uiso 1 1 calc R . .
H56C H -0.4247 1.3455 0.7073 0.119 Uiso 1 1 calc R . .
C57 C 0.2226(9) 0.4857(4) 0.7231(4) 0.114(3) Uani 1 1 d . . .
H57A H 0.3022 0.4848 0.7280 0.137 Uiso 1 1 calc R . .
H57B H 0.2188 0.4302 0.7277 0.137 Uiso 1 1 calc R . .
C58 C 0.1550(9) 0.5191(6) 0.7647(4) 0.121(3) Uani 1 1 d . . .
H58A H 0.0755 0.5193 0.7603 0.145 Uiso 1 1 calc R . .
H58B H 0.1844 0.4851 0.8013 0.145 Uiso 1 1 calc R . .
C59 C 0.1095(7) 0.6311(6) 0.8028(3) 0.106(3) Uani 1 1 d . . .
H59A H 0.1511 0.5996 0.8376 0.127 Uiso 1 1 calc R . .
H59B H 0.0309 0.6276 0.8056 0.127 Uiso 1 1 calc R . .
C60 C 0.1115(8) 0.7175(7) 0.7917(3) 0.114(3) Uani 1 1 d . . .
H60A H 0.0787 0.7388 0.8216 0.137 Uiso 1 1 calc R . .
H60B H 0.1900 0.7213 0.7891 0.137 Uiso 1 1 calc R . .
C61 C 0.0350(7) 0.8518(5) 0.7328(3) 0.084(2) Uani 1 1 d . . .
H61A H -0.0110 0.8718 0.7604 0.101 Uiso 1 1 calc R . .
H61B H 0.1089 0.8631 0.7342 0.101 Uiso 1 1 calc R . .
C62 C -0.0199(7) 0.8913(5) 0.6805(4) 0.094(2) Uani 1 1 d . . .
H62A H -0.0919 0.8773 0.6791 0.112 Uiso 1 1 calc R . .
H62B H -0.0372 0.9498 0.6745 0.112 Uiso 1 1 calc R . .
C63 C -0.0076(6) 0.9140(4) 0.5858(4) 0.086(2) Uani 1 1 d . . .
H63A H -0.0788 0.9007 0.5811 0.103 Uiso 1 1 calc R . .
H63B H -0.0246 0.9724 0.5807 0.103 Uiso 1 1 calc R . .
C64 C 0.0700(7) 0.8915(4) 0.5455(3) 0.086(2) Uani 1 1 d . . .
H64A H 0.0397 0.9247 0.5089 0.103 Uiso 1 1 calc R . .
H64B H 0.1438 0.9002 0.5520 0.103 Uiso 1 1 calc R . .
C65 C 0.1678(7) 0.7772(5) 0.5152(3) 0.090(2) Uani 1 1 d . . .
H65A H 0.2436 0.7736 0.5292 0.108 Uiso 1 1 calc R . .
H65B H 0.1546 0.8143 0.4784 0.108 Uiso 1 1 calc R . .
C66 C 0.1603(7) 0.6953(5) 0.5138(3) 0.093(2) Uani 1 1 d . . .
H66A H 0.0821 0.6972 0.5046 0.112 Uiso 1 1 calc R . .
H66B H 0.2091 0.6771 0.4865 0.112 Uiso 1 1 calc R . .
C67 C 0.1793(7) 0.5619(5) 0.5712(3) 0.092(2) Uani 1 1 d . . .
H67A H 0.2155 0.5405 0.5420 0.111 Uiso 1 1 calc R . .
H67B H 0.0981 0.5656 0.5689 0.111 Uiso 1 1 calc R . .
C68 C 0.2331(7) 0.5076(4) 0.6264(4) 0.103(3) Uani 1 1 d . . .
H68A H 0.2285 0.4524 0.6303 0.123 Uiso 1 1 calc R . .
H68B H 0.3134 0.5064 0.6286 0.123 Uiso 1 1 calc R . .
C69 C 0.4601(5) -0.1504(3) 0.2019(3) 0.0611(16) Uani 1 1 d . . .
H69A H 0.5372 -0.1476 0.2088 0.073 Uiso 1 1 calc R . .
H69B H 0.4646 -0.2037 0.1972 0.073 Uiso 1 1 calc R . .
C70 C 0.3889(5) -0.1381(3) 0.2496(2) 0.0599(16) Uani 1 1 d . . .
H70A H 0.3096 -0.1343 0.2410 0.072 Uiso 1 1 calc R . .
H70B H 0.4166 -0.1837 0.2819 0.072 Uiso 1 1 calc R . .
C71 C 0.3422(5) -0.0523(3) 0.3078(2) 0.0556(15) Uani 1 1 d . . .
H71A H 0.3743 -0.0985 0.3393 0.067 Uiso 1 1 calc R . .
H71B H 0.2609 -0.0471 0.3033 0.067 Uiso 1 1 calc R . .
C72 C 0.3600(5) 0.0227(4) 0.3164(2) 0.0581(16) Uani 1 1 d . . .
H72A H 0.3313 0.0290 0.3513 0.070 Uiso 1 1 calc R . .
H72B H 0.4412 0.0192 0.3172 0.070 Uiso 1 1 calc R . .
C73 C 0.3246(5) 0.1653(4) 0.2781(2) 0.0627(17) Uani 1 1 d . . .
H73A H 0.4059 0.1612 0.2758 0.075 Uiso 1 1 calc R . .
H73B H 0.3012 0.1742 0.3132 0.075 Uiso 1 1 calc R . .
C74 C 0.2567(5) 0.2351(3) 0.2312(2) 0.0652(17) Uani 1 1 d . . .
H74A H 0.1766 0.2352 0.2312 0.078 Uiso 1 1 calc R . .
H74B H 0.2622 0.2869 0.2355 0.078 Uiso 1 1 calc R . .
C75 C 0.2406(6) 0.2837(4) 0.1351(3) 0.084(2) Uani 1 1 d . . .
H75A H 0.2386 0.3375 0.1382 0.101 Uiso 1 1 calc R . .
H75B H 0.1624 0.2796 0.1344 0.101 Uiso 1 1 calc R . .
C76 C 0.2933(6) 0.2734(3) 0.0826(3) 0.0702(18) Uani 1 1 d . . .
H76A H 0.2510 0.3162 0.0515 0.084 Uiso 1 1 calc R . .
H76B H 0.3721 0.2763 0.0831 0.084 Uiso 1 1 calc R . .
C77 C 0.3236(6) 0.1855(4) 0.0253(2) 0.0637(17) Uani 1 1 d . . .
H77A H 0.4007 0.1916 0.0200 0.076 Uiso 1 1 calc R . .
H77B H 0.2727 0.2276 -0.0034 0.076 Uiso 1 1 calc R . .
C78 C 0.3204(5) 0.1045(3) 0.0217(2) 0.0524(15) Uani 1 1 d . . .
H78A H 0.2448 0.0967 0.0294 0.063 Uiso 1 1 calc R . .
H78B H 0.3373 0.0999 -0.0150 0.063 Uiso 1 1 calc R . .
C79 C 0.4046(5) -0.0354(3) 0.0584(2) 0.0480(14) Uani 1 1 d . . .
H79A H 0.4400 -0.0452 0.0254 0.058 Uiso 1 1 calc R . .
H79B H 0.3267 -0.0399 0.0571 0.058 Uiso 1 1 calc R . .
C80 C 0.4683(5) -0.0955(3) 0.1066(2) 0.0551(15) Uani 1 1 d . . .
H80A H 0.4787 -0.1499 0.1025 0.066 Uiso 1 1 calc R . .
H80B H 0.5434 -0.0870 0.1101 0.066 Uiso 1 1 calc R . .
K1 K 0.15697(10) 0.70512(7) 0.65612(4) 0.0448(3) Uani 1 1 d . . .
K2 K 0.41056(9) 0.06543(6) 0.17182(4) 0.0346(3) Uani 1 1 d . . .
N1 N 0.7165(3) -0.1705(2) 1.28146(15) 0.0375(10) Uani 1 1 d . . .
H1 H 0.7261 -0.1225 1.2758 0.045 Uiso 1 1 calc R . .
N2 N 0.7991(3) -0.1618(2) 1.19976(15) 0.0359(10) Uani 1 1 d . . .
H2 H 0.7817 -0.1105 1.1970 0.043 Uiso 1 1 calc R . .
N3 N 0.7898(3) -0.0553(3) 1.09511(16) 0.0398(10) Uani 1 1 d . . .
H3A H 0.7387 -0.0467 1.1184 0.048 Uiso 1 1 calc R . .
N4 N 0.7116(3) 0.0794(3) 1.05480(16) 0.0420(11) Uani 1 1 d . . .
H4A H 0.6712 0.0739 1.0832 0.050 Uiso 1 1 calc R . .
N5 N 0.4058(3) 0.7704(2) 0.74471(18) 0.0381(10) Uani 1 1 d . . .
H5 H 0.4192 0.8062 0.7590 0.046 Uiso 1 1 calc R . .
N6 N 0.3417(3) 0.8830(3) 0.67221(17) 0.0439(11) Uani 1 1 d . . .
H6A H 0.3435 0.9093 0.6960 0.053 Uiso 1 1 calc R . .
N7 N 0.1705(3) 1.0275(2) 0.64327(15) 0.0405(10) Uani 1 1 d . . .
H7A H 0.1993 1.0060 0.6765 0.049 Uiso 1 1 calc R . .
N8 N 0.0297(3) 1.1029(3) 0.68333(16) 0.0425(10) Uani 1 1 d . . .
H8 H 0.0705 1.0734 0.7128 0.051 Uiso 1 1 calc R . .
O1 O 0.7552(3) -0.2802(2) 1.24642(14) 0.0490(9) Uani 1 1 d . . .
O2 O 0.8559(3) 0.0072(2) 1.01306(13) 0.0544(10) Uani 1 1 d . . .
O3 O 0.3409(3) 0.7566(2) 0.66417(15) 0.0556(10) Uani 1 1 d . . .
O4 O 0.0119(3) 1.1152(2) 0.59113(15) 0.0528(10) Uani 1 1 d . . .
O5 O 0.5853(3) 0.08459(17) 0.23611(12) 0.0354(8) Uani 1 1 d . . .
O6 O 0.6398(3) 0.01945(19) 0.15973(12) 0.0389(8) Uani 1 1 d . . .
O7 O 0.7377(3) 0.1223(2) 0.17688(12) 0.0428(9) Uani 1 1 d . . .
H90 H 0.7495 0.1440 0.2002 0.064 Uiso 1 1 calc R . .
O8 O 0.7774(3) -0.0184(2) 0.24272(13) 0.0453(9) Uani 1 1 d . . .
O9 O 0.1781(4) 0.5354(3) 0.6688(2) 0.0821(14) Uani 1 1 d . . .
O10 O 0.1622(4) 0.5963(3) 0.75857(17) 0.0837(14) Uani 1 1 d . . .
O11 O 0.0507(3) 0.7617(3) 0.74424(19) 0.0715(12) Uani 1 1 d . . .
O12 O 0.0436(3) 0.8709(2) 0.6404(2) 0.0676(12) Uani 1 1 d . . .
O13 O 0.0824(4) 0.8072(3) 0.55029(16) 0.0706(12) Uani 1 1 d . . .
O14 O 0.1966(3) 0.6416(3) 0.56655(18) 0.0720(12) Uani 1 1 d . . .
O15 O 0.4089(3) -0.0889(2) 0.15390(14) 0.0459(9) Uani 1 1 d . . .
O16 O 0.3977(3) -0.0644(2) 0.25960(14) 0.0482(9) Uani 1 1 d . . .
O17 O 0.3012(3) 0.0915(2) 0.27288(13) 0.0480(9) Uani 1 1 d . . .
O18 O 0.3032(3) 0.2240(2) 0.18100(15) 0.0545(10) Uani 1 1 d . . .
O19 O 0.2888(3) 0.1953(2) 0.07831(14) 0.0535(10) Uani 1 1 d . . .
O20 O 0.4037(3) 0.0446(2) 0.06087(13) 0.0437(9) Uani 1 1 d . . .
P1 P 0.68245(11) 0.04831(8) 0.20476(5) 0.0343(3) Uani 1 1 d . . .


_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
C1 C2 1.538(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.356(7) . ?
C2 C7 1.382(7) . ?
C3 C4 1.404(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C5 N1 1.421(6) . ?
C6 C7 1.387(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.232(5) . ?
C8 N2 1.360(6) . ?
C8 N1 1.368(5) . ?
C9 C14 1.396(7) . ?
C9 C10 1.409(7) . ?
C9 N2 1.413(6) . ?
C10 C11 1.407(7) . ?
C10 N3 1.407(6) . ?
C11 C12 1.359(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.427(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O2 1.223(5) . ?
C15 N4 1.375(6) . ?
C15 N3 1.382(6) . ?
C16 C21 1.387(6) . ?
C16 N4 1.393(6) . ?
C16 C17 1.402(7) . ?
C17 C18 1.384(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.393(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(7) . ?
C19 C22 1.530(8) . ?
C20 C21 1.358(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.324(8) . ?
C22 C30 1.500(8) . ?
C23 C24 1.455(8) . ?
C23 C36 1.456(7) . ?
C24 C29 1.364(8) . ?
C24 C25 1.448(8) . ?
C25 C26 1.496(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.234(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.330(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.416(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.326(10) . ?
C30 C35 1.449(10) . ?
C31 C32 1.509(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.333(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.421(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.376(7) . ?
C36 C37 1.400(8) . ?
C37 C38 1.394(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.360(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.357(7) . ?
C39 N5 1.390(6) . ?
C40 C41 1.393(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O3 1.212(5) . ?
C42 N6 1.376(6) . ?
C42 N5 1.391(6) . ?
C43 N6 1.391(6) . ?
C43 C48 1.401(7) . ?
C43 C44 1.411(7) . ?
C44 C45 1.370(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.351(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.409(7) . ?
C46 H46 0.9300 . ?
C47 C48 1.390(7) . ?
C47 H47 0.9300 . ?
C48 N7 1.399(6) . ?
C49 O4 1.211(6) . ?
C49 N8 1.357(6) . ?
C49 N7 1.405(6) . ?
C50 C51 1.379(7) . ?
C50 C55 1.408(7) . ?
C50 N8 1.431(6) . ?
C51 C52 1.397(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.372(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.377(8) . ?
C53 C56 1.544(8) . ?
C54 C55 1.389(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 O9 1.438(8) . ?
C57 C58 1.480(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 O10 1.357(9) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 O10 1.480(8) . ?
C59 C60 1.482(11) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 O11 1.346(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.402(9) . ?
C61 O11 1.499(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 O12 1.335(8) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.440(9) . ?
C63 O12 1.445(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O13 1.430(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 O13 1.442(7) . ?
C65 C66 1.485(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 O14 1.410(7) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 O14 1.450(7) . ?
C67 C68 1.507(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 O9 1.390(8) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 O15 1.413(6) . ?
C69 C70 1.502(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 O16 1.425(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 O16 1.424(6) . ?
C71 C72 1.471(7) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 O17 1.429(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 O17 1.445(6) . ?
C73 C74 1.520(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 O18 1.425(6) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 O18 1.407(7) . ?
C75 C76 1.501(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 O19 1.431(6) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 O19 1.441(6) . ?
C77 C78 1.471(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 O20 1.423(6) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 O20 1.430(6) . ?
C79 C80 1.451(7) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 O15 1.404(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
K1 O10 2.765(4) . ?
K1 O14 2.780(4) . ?
K1 O13 2.801(4) . ?
K1 O12 2.811(4) . ?
K1 O11 2.846(4) . ?
K1 O9 2.872(4) . ?
K2 O16 2.759(3) . ?
K2 O18 2.836(4) . ?
K2 O15 2.892(3) . ?
K2 O19 2.903(3) . ?
K2 O20 2.941(3) . ?
K2 O17 2.956(3) . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N5 H5 0.8600 . ?
N6 H6A 0.8600 . ?
N7 H7A 0.8600 . ?
N8 H8 0.8600 . ?
O5 P1 1.509(3) . ?
O6 P1 1.520(3) . ?
O7 P1 1.610(3) . ?
O7 H90 0.8200 . ?
O8 P1 1.531(3) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.0(5) . . ?
C3 C2 C1 122.3(5) . . ?
C7 C2 C1 119.7(5) . . ?
C2 C3 C4 122.7(5) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 N1 123.7(4) . . ?
C6 C5 N1 116.8(4) . . ?
C5 C6 C7 120.7(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.3(5) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O1 C8 N2 124.4(4) . . ?
O1 C8 N1 123.1(5) . . ?
N2 C8 N1 112.5(4) . . ?
C14 C9 C10 121.2(5) . . ?
C14 C9 N2 119.1(5) . . ?
C10 C9 N2 119.7(4) . . ?
C11 C10 N3 123.4(5) . . ?
C11 C10 C9 117.9(5) . . ?
N3 C10 C9 118.7(4) . . ?
C12 C11 C10 122.1(6) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.8(5) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 117.3(5) . . ?
C9 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
O2 C15 N4 124.8(5) . . ?
O2 C15 N3 124.7(5) . . ?
N4 C15 N3 110.5(4) . . ?
C21 C16 N4 124.9(5) . . ?
C21 C16 C17 118.4(5) . . ?
N4 C16 C17 116.7(4) . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 122.0(5) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 115.6(5) . . ?
C18 C19 C22 123.0(4) . . ?
C20 C19 C22 121.3(5) . . ?
C21 C20 C19 123.4(5) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C20 C21 C16 120.1(5) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C23 C22 C30 122.6(6) . . ?
C23 C22 C19 123.8(5) . . ?
C30 C22 C19 113.5(5) . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 C36 121.6(5) . . ?
C24 C23 C36 117.3(5) . . ?
C29 C24 C25 119.8(6) . . ?
C29 C24 C23 121.1(5) . . ?
C25 C24 C23 118.7(6) . . ?
C24 C25 C26 112.8(7) . . ?
C24 C25 H25 123.6 . . ?
C26 C25 H25 123.6 . . ?
C27 C26 C25 123.1(8) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C28 124.9(9) . . ?
C26 C27 H27 117.6 . . ?
C28 C27 H27 117.6 . . ?
C27 C28 C29 118.0(8) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C24 C29 C28 121.1(7) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C35 120.8(7) . . ?
C31 C30 C22 118.8(8) . . ?
C35 C30 C22 120.4(7) . . ?
C30 C31 C32 120.5(10) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 114.4(11) . . ?
C33 C32 H32 122.8 . . ?
C31 C32 H32 122.8 . . ?
C32 C33 C34 128.2(10) . . ?
C32 C33 H33 115.9 . . ?
C34 C33 H33 115.9 . . ?
C35 C34 C33 114.6(8) . . ?
C35 C34 H34 122.7 . . ?
C33 C34 H34 122.7 . . ?
C34 C35 C30 121.1(9) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C41 C36 C37 115.7(5) . . ?
C41 C36 C23 126.3(5) . . ?
C37 C36 C23 117.9(5) . . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C37 121.0(6) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 117.5(5) . . ?
C40 C39 N5 118.0(4) . . ?
C38 C39 N5 124.5(5) . . ?
C39 C40 C41 122.6(5) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C36 C41 C40 121.2(5) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
O3 C42 N6 125.6(6) . . ?
O3 C42 N5 123.8(5) . . ?
N6 C42 N5 110.6(4) . . ?
N6 C43 C48 119.9(4) . . ?
N6 C43 C44 121.2(5) . . ?
C48 C43 C44 118.7(5) . . ?
C45 C44 C43 121.1(6) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 121.4(6) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 119.3(6) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 N7 122.0(5) . . ?
C47 C48 C43 119.6(5) . . ?
N7 C48 C43 118.4(5) . . ?
O4 C49 N8 126.6(5) . . ?
O4 C49 N7 122.1(4) . . ?
N8 C49 N7 111.3(5) . . ?
C51 C50 C55 120.3(5) . . ?
C51 C50 N8 123.1(5) . . ?
C55 C50 N8 116.5(5) . . ?
C50 C51 C52 118.2(5) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C53 C52 C51 122.9(6) . . ?
C53 C52 H52 118.5 . . ?
C51 C52 H52 118.5 . . ?
C52 C53 C54 117.8(5) . . ?
C52 C53 C56 121.1(6) . . ?
C54 C53 C56 121.0(6) . . ?
C53 C54 C55 121.8(5) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C50 118.9(5) . . ?
C54 C55 H55 120.6 . . ?
C50 C55 H55 120.6 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C57 C58 109.9(7) . . ?
O9 C57 H57A 109.7 . . ?
C58 C57 H57A 109.7 . . ?
O9 C57 H57B 109.7 . . ?
C58 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O10 C58 C57 109.3(7) . . ?
O10 C58 H58A 109.8 . . ?
C57 C58 H58A 109.8 . . ?
O10 C58 H58B 109.8 . . ?
C57 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
O10 C59 C60 110.9(6) . . ?
O10 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
O10 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.0 . . ?
O11 C60 C59 109.5(8) . . ?
O11 C60 H60A 109.8 . . ?
C59 C60 H60A 109.8 . . ?
O11 C60 H60B 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 O11 108.9(5) . . ?
C62 C61 H61A 109.9 . . ?
O11 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
O11 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O12 C62 C61 112.6(7) . . ?
O12 C62 H62A 109.1 . . ?
C61 C62 H62A 109.1 . . ?
O12 C62 H62B 109.1 . . ?
C61 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C64 C63 O12 109.8(6) . . ?
C64 C63 H63A 109.7 . . ?
O12 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
O12 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
O13 C64 C63 107.9(6) . . ?
O13 C64 H64A 110.1 . . ?
C63 C64 H64A 110.1 . . ?
O13 C64 H64B 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.4 . . ?
O13 C65 C66 108.7(6) . . ?
O13 C65 H65A 110.0 . . ?
C66 C65 H65A 110.0 . . ?
O13 C65 H65B 110.0 . . ?
C66 C65 H65B 110.0 . . ?
H65A C65 H65B 108.3 . . ?
O14 C66 C65 107.2(5) . . ?
O14 C66 H66A 110.3 . . ?
C65 C66 H66A 110.3 . . ?
O14 C66 H66B 110.3 . . ?
C65 C66 H66B 110.3 . . ?
H66A C66 H66B 108.5 . . ?
O14 C67 C68 106.4(5) . . ?
O14 C67 H67A 110.4 . . ?
C68 C67 H67A 110.4 . . ?
O14 C67 H67B 110.4 . . ?
C68 C67 H67B 110.4 . . ?
H67A C67 H67B 108.6 . . ?
O9 C68 C67 111.0(6) . . ?
O9 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
O9 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
O15 C69 C70 108.9(5) . . ?
O15 C69 H69A 109.9 . . ?
C70 C69 H69A 109.9 . . ?
O15 C69 H69B 109.9 . . ?
C70 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
O16 C70 C69 107.9(4) . . ?
O16 C70 H70A 110.1 . . ?
C69 C70 H70A 110.1 . . ?
O16 C70 H70B 110.1 . . ?
C69 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
O16 C71 C72 107.9(4) . . ?
O16 C71 H71A 110.1 . . ?
C72 C71 H71A 110.1 . . ?
O16 C71 H71B 110.1 . . ?
C72 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
O17 C72 C71 109.6(5) . . ?
O17 C72 H72A 109.7 . . ?
C71 C72 H72A 109.7 . . ?
O17 C72 H72B 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
O17 C73 C74 107.0(5) . . ?
O17 C73 H73A 110.3 . . ?
C74 C73 H73A 110.3 . . ?
O17 C73 H73B 110.3 . . ?
C74 C73 H73B 110.3 . . ?
H73A C73 H73B 108.6 . . ?
O18 C74 C73 108.1(4) . . ?
O18 C74 H74A 110.1 . . ?
C73 C74 H74A 110.1 . . ?
O18 C74 H74B 110.1 . . ?
C73 C74 H74B 110.1 . . ?
H74A C74 H74B 108.4 . . ?
O18 C75 C76 111.2(5) . . ?
O18 C75 H75A 109.4 . . ?
C76 C75 H75A 109.4 . . ?
O18 C75 H75B 109.4 . . ?
C76 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
O19 C76 C75 107.5(5) . . ?
O19 C76 H76A 110.2 . . ?
C75 C76 H76A 110.2 . . ?
O19 C76 H76B 110.2 . . ?
C75 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
O19 C77 C78 110.1(4) . . ?
O19 C77 H77A 109.6 . . ?
C78 C77 H77A 109.6 . . ?
O19 C77 H77B 109.6 . . ?
C78 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
O20 C78 C77 108.2(4) . . ?
O20 C78 H78A 110.1 . . ?
C77 C78 H78A 110.1 . . ?
O20 C78 H78B 110.1 . . ?
C77 C78 H78B 110.1 . . ?
H78A C78 H78B 108.4 . . ?
O20 C79 C80 109.4(4) . . ?
O20 C79 H79A 109.8 . . ?
C80 C79 H79A 109.8 . . ?
O20 C79 H79B 109.8 . . ?
C80 C79 H79B 109.8 . . ?
H79A C79 H79B 108.2 . . ?
O15 C80 C79 110.1(5) . . ?
O15 C80 H80A 109.7 . . ?
C79 C80 H80A 109.7 . . ?
O15 C80 H80B 109.7 . . ?
C79 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
O10 K1 O14 117.47(16) . . ?
O10 K1 O13 161.67(14) . . ?
O14 K1 O13 60.46(14) . . ?
O10 K1 O12 119.12(15) . . ?
O14 K1 O12 120.17(15) . . ?
O13 K1 O12 59.71(14) . . ?
O10 K1 O11 60.01(15) . . ?
O14 K1 O11 162.66(13) . . ?
O13 K1 O11 115.83(15) . . ?
O12 K1 O11 59.12(14) . . ?
O10 K1 O9 58.49(16) . . ?
O14 K1 O9 59.30(14) . . ?
O13 K1 O9 114.44(14) . . ?
O12 K1 O9 156.83(13) . . ?
O11 K1 O9 113.70(15) . . ?
O16 K2 O18 116.87(11) . . ?
O16 K2 O15 59.92(10) . . ?
O18 K2 O15 153.36(11) . . ?
O16 K2 O19 146.47(11) . . ?
O18 K2 O19 58.45(11) . . ?
O15 K2 O19 108.14(10) . . ?
O16 K2 O20 117.77(10) . . ?
O18 K2 O20 115.88(11) . . ?
O15 K2 O20 58.03(10) . . ?
O19 K2 O20 57.55(10) . . ?
O16 K2 O17 58.75(10) . . ?
O18 K2 O17 58.20(10) . . ?
O15 K2 O17 113.58(10) . . ?
O19 K2 O17 108.57(10) . . ?
O20 K2 O17 152.36(10) . . ?
C8 N1 C5 129.0(4) . . ?
C8 N1 H1 115.5 . . ?
C5 N1 H1 115.5 . . ?
C8 N2 C9 126.3(4) . . ?
C8 N2 H2 116.9 . . ?
C9 N2 H2 116.9 . . ?
C15 N3 C10 126.4(4) . . ?
C15 N3 H3A 116.8 . . ?
C10 N3 H3A 116.8 . . ?
C15 N4 C16 127.4(4) . . ?
C15 N4 H4A 116.3 . . ?
C16 N4 H4A 116.3 . . ?
C39 N5 C42 128.2(4) . . ?
C39 N5 H5 115.9 . . ?
C42 N5 H5 115.9 . . ?
C42 N6 C43 123.1(4) . . ?
C42 N6 H6A 118.5 . . ?
C43 N6 H6A 118.5 . . ?
C48 N7 C49 126.3(4) . . ?
C48 N7 H7A 116.8 . . ?
C49 N7 H7A 116.8 . . ?
C49 N8 C50 125.7(5) . . ?
C49 N8 H8 117.2 . . ?
C50 N8 H8 117.2 . . ?
P1 O7 H90 109.5 . . ?
C68 O9 C57 114.6(7) . . ?
C68 O9 K1 113.4(4) . . ?
C57 O9 K1 111.8(4) . . ?
C58 O10 C59 113.2(7) . . ?
C58 O10 K1 122.0(5) . . ?
C59 O10 K1 116.7(4) . . ?
C60 O11 C61 113.6(7) . . ?
C60 O11 K1 109.3(4) . . ?
C61 O11 K1 110.6(3) . . ?
C62 O12 C63 114.0(6) . . ?
C62 O12 K1 117.7(4) . . ?
C63 O12 K1 115.2(4) . . ?
C64 O13 C65 111.6(6) . . ?
C64 O13 K1 113.2(4) . . ?
C65 O13 K1 104.7(3) . . ?
C66 O14 C67 111.3(6) . . ?
C66 O14 K1 117.9(4) . . ?
C67 O14 K1 118.9(4) . . ?
C80 O15 C69 113.5(4) . . ?
C80 O15 K2 107.9(3) . . ?
C69 O15 K2 106.9(3) . . ?
C71 O16 C70 111.5(4) . . ?
C71 O16 K2 121.6(3) . . ?
C70 O16 K2 119.2(3) . . ?
C72 O17 C73 110.6(4) . . ?
C72 O17 K2 105.4(3) . . ?
C73 O17 K2 104.8(3) . . ?
C75 O18 C74 111.7(4) . . ?
C75 O18 K2 119.3(3) . . ?
C74 O18 K2 120.6(3) . . ?
C76 O19 C77 110.6(4) . . ?
C76 O19 K2 111.1(3) . . ?
C77 O19 K2 115.0(3) . . ?
C78 O20 C79 110.2(4) . . ?
C78 O20 K2 116.9(3) . . ?
C79 O20 K2 115.7(3) . . ?
O5 P1 O6 111.82(18) . . ?
O5 P1 O8 112.36(18) . . ?
O6 P1 O8 112.30(18) . . ?
O5 P1 O7 104.65(18) . . ?
O6 P1 O7 108.87(17) . . ?
O8 P1 O7 106.34(19) . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.086



_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2025856'
loop_
_audit_author_name
_audit_author_address
'Dan Zhang'
;Northwest University
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        L+SO4+MV
_chemical_formula_moiety         
'O4 S, C2 H6 O S, C58 H48 N8 O4, C3 H6 O, C12 H14 N2'
_chemical_formula_sum            'C74 H74 N10 O10 S2'
_chemical_formula_weight         1327.55
_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'
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                   9.5514(17)
_cell_length_b                   29.487(6)
_cell_length_c                   25.410(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.276(5)
_cell_angle_gamma                90
_cell_volume                     7126(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1584 before and 0.0683 after correction.
The Ratio of minimum to maximum transmission is 0.8243.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6143
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            79206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.415
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      149.96
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7096
_reflns_number_total             13116
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         13116
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.1099
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3059
_refine_ls_wR_factor_ref         0.3476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C29-C22 = C29'-C22'
 1.32 with sigma of 0.02
 C29-C30 = C22-C23
 1.54 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), C3(H3A),
 C4(H4A), C6(H6A), C7(H7A), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C52(H52),
  C54(H54), C55(H55), C58(H58), C59(H59), C61(H61), C62(H62), C64(H64),
 C65(H65), C66(H66), C67(H67)
3.b Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C1(H1A,H1B,H1C), C56(H56A,H56B,
 H56C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C57(H57A,H57B,H57C), C68(H68A,
 H68B,H68C)
;
_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
S1 S 0.32661(13) 0.34549(4) 0.75132(6) 0.0526(4) Uani 1 1 d . . . . .
O5 O 0.4063(4) 0.30605(11) 0.73355(17) 0.0600(11) Uani 1 1 d . . . . .
O6 O 0.4107(4) 0.36726(13) 0.79559(15) 0.0605(10) Uani 1 1 d . . . . .
O7 O 0.3041(4) 0.37771(11) 0.70692(15) 0.0567(10) Uani 1 1 d . . . . .
O8 O 0.1912(4) 0.33012(13) 0.76714(18) 0.0679(12) Uani 1 1 d . . . . .
S2 S 0.3358(5) 0.24390(19) 0.4397(2) 0.209(2) Uani 1 1 d . . . . .
O9 O 0.3521(7) 0.2569(3) 0.4923(3) 0.137(3) Uani 1 1 d . . . . .
C69 C 0.4062(13) 0.2850(4) 0.3996(5) 0.146(4) Uani 1 1 d . . . . .
H69A H 0.3692 0.3149 0.4078 0.219 Uiso 1 1 calc GR . . . .
H69B H 0.3797 0.2778 0.3624 0.219 Uiso 1 1 calc GR . . . .
H69C H 0.5089 0.2851 0.4063 0.219 Uiso 1 1 calc GR . . . .
C70 C 0.1620(11) 0.2482(6) 0.4173(5) 0.234(10) Uani 1 1 d . . . . .
H70A H 0.1349 0.2221 0.3946 0.351 Uiso 1 1 calc GR . . . .
H70B H 0.1465 0.2763 0.3969 0.351 Uiso 1 1 calc GR . . . .
H70C H 0.1050 0.2487 0.4474 0.351 Uiso 1 1 calc GR . . . .
O1 O -0.2626(5) 0.80322(14) 0.13207(18) 0.0780(13) Uani 1 1 d . . . . .
O2 O -0.0508(4) 0.76084(12) 0.38754(16) 0.0620(11) Uani 1 1 d . . . . .
O3 O 0.6504(3) 0.50405(11) 0.74543(14) 0.0485(9) Uani 1 1 d . . . . .
O4 O 0.8955(4) 0.30128(12) 0.79999(17) 0.0618(11) Uani 1 1 d . . . . .
N1 N -0.2209(5) 0.72664(16) 0.1397(2) 0.0626(13) Uani 1 1 d . . . . .
H1 H -0.1909 0.7060 0.1630 0.075 Uiso 1 1 calc R . . . .
N2 N -0.2007(5) 0.77131(15) 0.2127(2) 0.0593(13) Uani 1 1 d . . . . .
H2 H -0.1783 0.7453 0.2282 0.071 Uiso 1 1 calc R . . . .
N3 N -0.2222(5) 0.75658(15) 0.3188(2) 0.0627(14) Uani 1 1 d . . . . .
H3 H -0.2851 0.7387 0.3019 0.075 Uiso 1 1 calc R . . . .
N4 N -0.1782(5) 0.69480(14) 0.3729(2) 0.0619(14) Uani 1 1 d . . . . .
H4 H -0.2496 0.6819 0.3542 0.074 Uiso 1 1 calc R . . . .
N5 N 0.4576(4) 0.46222(13) 0.71561(16) 0.0466(11) Uani 1 1 d . . . . .
H5 H 0.4167 0.4358 0.7191 0.056 Uiso 1 1 calc R . . . .
N6 N 0.6100(4) 0.43484(13) 0.78179(16) 0.0466(10) Uani 1 1 d . . . . .
H6 H 0.5481 0.4127 0.7819 0.056 Uiso 1 1 calc R . . . .
N7 N 0.7086(4) 0.34869(14) 0.80954(18) 0.0524(11) Uani 1 1 d . . . . .
H7 H 0.6163 0.3505 0.8053 0.063 Uiso 1 1 calc R . . . .
N8 N 0.6710(4) 0.27726(14) 0.7766(2) 0.0577(12) Uani 1 1 d . . . . .
H8 H 0.5829 0.2858 0.7776 0.069 Uiso 1 1 calc R . . . .
C1 C -0.3470(10) 0.6525(3) -0.0659(3) 0.102(3) Uani 1 1 d . . . . .
H1A H -0.4010 0.6739 -0.0893 0.153 Uiso 1 1 calc GR . . . .
H1B H -0.4019 0.6248 -0.0626 0.153 Uiso 1 1 calc GR . . . .
H1C H -0.2587 0.6451 -0.0808 0.153 Uiso 1 1 calc GR . . . .
C2 C -0.3159(8) 0.6733(2) -0.0132(3) 0.0780(19) Uani 1 1 d . . . . .
C3 C -0.3140(7) 0.7194(3) -0.0050(3) 0.080(2) Uani 1 1 d . . . . .
H3A H -0.3352 0.7389 -0.0344 0.096 Uiso 1 1 calc R . . . .
C4 C -0.2824(7) 0.7387(2) 0.0446(3) 0.0714(18) Uani 1 1 d . . . . .
H4A H -0.2807 0.7707 0.0485 0.086 Uiso 1 1 calc R . . . .
C5 C -0.2530(6) 0.7109(2) 0.0887(2) 0.0572(15) Uani 1 1 d . . . . .
C6 C -0.2592(8) 0.6647(2) 0.0811(3) 0.080(2) Uani 1 1 d . . . . .
H6A H -0.2444 0.6451 0.1108 0.096 Uiso 1 1 calc R . . . .
C7 C -0.2867(9) 0.6460(2) 0.0308(3) 0.095(3) Uani 1 1 d . . . . .
H7A H -0.2853 0.6140 0.0266 0.114 Uiso 1 1 calc R . . . .
C8 C -0.2294(6) 0.7699(2) 0.1589(2) 0.0597(15) Uani 1 1 d . . . . .
C9 C -0.2026(5) 0.80912(18) 0.2458(3) 0.0559(15) Uani 1 1 d . . . . .
C10 C -0.1927(6) 0.85368(18) 0.2276(3) 0.0610(16) Uani 1 1 d . . . . .
H10 H -0.1875 0.8594 0.1910 0.073 Uiso 1 1 calc R . . . .
C11 C -0.1904(6) 0.8892(2) 0.2626(3) 0.076(2) Uani 1 1 d . . . . .
H11 H -0.1847 0.9193 0.2497 0.091 Uiso 1 1 calc R . . . .
C12 C -0.1960(7) 0.8822(2) 0.3162(3) 0.0697(18) Uani 1 1 d . . . . .
H12 H -0.1935 0.9070 0.3401 0.084 Uiso 1 1 calc R . . . .
C13 C -0.2055(6) 0.8373(2) 0.3340(3) 0.0703(18) Uani 1 1 d . . . . .
H13 H -0.2099 0.8317 0.3707 0.084 Uiso 1 1 calc R . . . .
C14 C -0.2084(6) 0.80155(17) 0.2997(3) 0.0592(16) Uani 1 1 d . . . . .
C15 C -0.1435(6) 0.73950(19) 0.3618(2) 0.0601(16) Uani 1 1 d . . . . .
C16 C -0.1029(5) 0.66994(17) 0.4127(2) 0.0457(12) Uani 1 1 d . . . . .
C17 C -0.0674(7) 0.68759(18) 0.4624(2) 0.0607(16) Uani 1 1 d . . . . .
H17 H -0.0960 0.7174 0.4707 0.073 Uiso 1 1 calc R . . . .
C18 C 0.0098(8) 0.6618(2) 0.5000(2) 0.078(2) Uani 1 1 d . . . . .
H18 H 0.0347 0.6743 0.5340 0.093 Uiso 1 1 calc R . . . .
C19 C 0.0514(7) 0.61855(16) 0.4893(2) 0.0580(16) Uani 1 1 d . . . . .
C20 C 0.0163(5) 0.60087(16) 0.44011(19) 0.0408(11) Uani 1 1 d . . . . .
H20 H 0.0457 0.5711 0.4321 0.049 Uiso 1 1 calc R . . . .
C21 C -0.0609(5) 0.62576(17) 0.4023(2) 0.0463(12) Uani 1 1 d . . . . .
H21 H -0.0863 0.6128 0.3686 0.056 Uiso 1 1 calc R . . . .
C22 C 0.0747(13) 0.5902(4) 0.5385(5) 0.149(4) Uiso 1 1 d D . . . .
C22' C 0.1733(11) 0.5936(3) 0.5196(4) 0.103(3) Uiso 1 1 d D . . . .
C23 C -0.0123(5) 0.58330(16) 0.58311(19) 0.0402(11) Uani 1 1 d D . . . .
C24 C -0.1375(6) 0.56411(19) 0.5646(2) 0.0582(15) Uani 1 1 d . . . . .
H24 H -0.1430 0.5468 0.5330 0.070 Uiso 1 1 calc R . . . .
C25 C -0.2535(6) 0.5694(2) 0.5906(3) 0.078(2) Uani 1 1 d . . . . .
H25 H -0.3388 0.5550 0.5778 0.094 Uiso 1 1 calc R . . . .
C26 C -0.2492(8) 0.5942(2) 0.6332(4) 0.113(3) Uani 1 1 d . . . . .
H26 H -0.3327 0.5990 0.6501 0.135 Uiso 1 1 calc R . . . .
C27 C -0.1252(8) 0.6132(3) 0.6539(3) 0.104(3) Uani 1 1 d . . . . .
H27 H -0.1226 0.6302 0.6857 0.125 Uiso 1 1 calc R . . . .
C28 C -0.0044(5) 0.60798(17) 0.6288(2) 0.0483(13) Uani 1 1 d . . . . .
H28 H 0.0818 0.6211 0.6428 0.058 Uiso 1 1 calc R . . . .
C29 C 0.2170(12) 0.5727(4) 0.5487(5) 0.142(4) Uiso 1 1 d D . . . .
C29' C 0.1379(12) 0.5741(3) 0.5671(4) 0.110(3) Uiso 1 1 d D . . . .
C30 C 0.3213(5) 0.58622(17) 0.5058(2) 0.0448(12) Uani 1 1 d D . . . .
C31 C 0.3962(6) 0.62589(18) 0.5068(2) 0.0549(14) Uani 1 1 d . . . . .
H31 H 0.3625 0.6519 0.5238 0.066 Uiso 1 1 calc R . . . .
C32 C 0.5212(7) 0.6282(2) 0.4831(2) 0.0673(17) Uani 1 1 d . . . . .
H32 H 0.5750 0.6554 0.4853 0.081 Uiso 1 1 calc R . . . .
C33 C 0.5665(6) 0.5921(3) 0.4571(2) 0.0696(18) Uani 1 1 d . . . . .
H33 H 0.6508 0.5942 0.4401 0.084 Uiso 1 1 calc R . . . .
C34 C 0.4918(5) 0.5522(2) 0.4548(2) 0.0531(14) Uani 1 1 d . . . . .
H34 H 0.5240 0.5269 0.4362 0.064 Uiso 1 1 calc R . . . .
C35 C 0.3704(5) 0.54917(17) 0.4795(2) 0.0485(13) Uani 1 1 d . . . . .
H35 H 0.3197 0.5214 0.4786 0.058 Uiso 1 1 calc R . . . .
C36 C 0.2487(5) 0.54490(16) 0.5985(2) 0.0464(13) Uani 1 1 d . . . . .
C37 C 0.2009(5) 0.50242(16) 0.6102(2) 0.0480(13) Uani 1 1 d . . . . .
H37 H 0.1172 0.4912 0.5917 0.058 Uiso 1 1 calc R . . . .
C38 C 0.2723(5) 0.47572(15) 0.64853(19) 0.0384(11) Uani 1 1 d . . . . .
H38 H 0.2385 0.4462 0.6552 0.046 Uiso 1 1 calc R . . . .
C39 C 0.3928(4) 0.49158(14) 0.67727(18) 0.0342(10) Uani 1 1 d . . . . .
C40 C 0.4403(5) 0.53468(15) 0.6664(2) 0.0417(12) Uani 1 1 d . . . . .
H40 H 0.5212 0.5466 0.6862 0.050 Uiso 1 1 calc R . . . .
C41 C 0.3701(5) 0.56018(16) 0.6267(2) 0.0453(12) Uani 1 1 d . . . . .
H41 H 0.4064 0.5891 0.6187 0.054 Uiso 1 1 calc R . . . .
C42 C 0.5782(5) 0.47014(16) 0.74835(19) 0.0411(12) Uani 1 1 d . . . . .
C43 C 0.7339(5) 0.43072(17) 0.8163(2) 0.0487(13) Uani 1 1 d . . . . .
C44 C 0.8055(6) 0.46833(18) 0.8381(2) 0.0584(15) Uani 1 1 d . . . . .
H44 H 0.7691 0.4978 0.8305 0.070 Uiso 1 1 calc R . . . .
C45 C 0.9289(7) 0.4634(2) 0.8705(3) 0.0739(19) Uani 1 1 d . . . . .
H45 H 0.9803 0.4894 0.8832 0.089 Uiso 1 1 calc R . . . .
C46 C 0.9773(7) 0.4201(2) 0.8844(3) 0.0751(19) Uani 1 1 d . . . . .
H46 H 1.0605 0.4166 0.9075 0.090 Uiso 1 1 calc R . . . .
C47 C 0.9047(7) 0.3821(2) 0.8647(3) 0.0696(18) Uani 1 1 d . . . . .
H47 H 0.9380 0.3527 0.8747 0.083 Uiso 1 1 calc R . . . .
C48 C 0.7820(5) 0.38672(17) 0.8300(2) 0.0532(14) Uani 1 1 d . . . . .
C49 C 0.7702(6) 0.30816(17) 0.7954(2) 0.0512(14) Uani 1 1 d . . . . .
C50 C 0.6912(5) 0.23347(16) 0.7559(2) 0.0533(14) Uani 1 1 d . . . . .
C51 C 0.5734(6) 0.20850(17) 0.7404(2) 0.0563(15) Uani 1 1 d . . . . .
H51 H 0.4834 0.2207 0.7452 0.068 Uiso 1 1 calc R . . . .
C52 C 0.5825(6) 0.16586(18) 0.7179(2) 0.0590(15) Uani 1 1 d . . . . .
H52 H 0.4990 0.1493 0.7077 0.071 Uiso 1 1 calc R . . . .
C53 C 0.7119(6) 0.14728(17) 0.7102(2) 0.0580(15) Uani 1 1 d . . . . .
C54 C 0.8315(6) 0.17185(18) 0.7262(3) 0.0606(15) Uani 1 1 d . . . . .
H54 H 0.9211 0.1592 0.7217 0.073 Uiso 1 1 calc R . . . .
C55 C 0.8234(6) 0.21505(18) 0.7489(3) 0.0624(16) Uani 1 1 d . . . . .
H55 H 0.9066 0.2316 0.7593 0.075 Uiso 1 1 calc R . . . .
C56 C 0.7228(7) 0.09985(19) 0.6878(3) 0.0734(18) Uani 1 1 d . . . . .
H56A H 0.7404 0.0781 0.7169 0.110 Uiso 1 1 calc GR . . . .
H56B H 0.8004 0.0987 0.6652 0.110 Uiso 1 1 calc GR . . . .
H56C H 0.6346 0.0921 0.6670 0.110 Uiso 1 1 calc GR . . . .
O10 O 0.8224(13) 0.0077(4) 0.3246(5) 0.226(4) Uiso 1 1 d . . . . .
C71 C 1.0078(14) -0.0242(5) 0.3906(5) 0.172(5) Uiso 1 1 d . . . . .
H71A H 1.0440 -0.0440 0.3640 0.258 Uiso 1 1 calc GR . . . .
H71B H 0.9638 -0.0427 0.4165 0.258 Uiso 1 1 calc GR . . . .
H71C H 1.0854 -0.0067 0.4085 0.258 Uiso 1 1 calc GR . . . .
C72 C 0.9029(13) 0.0071(4) 0.3647(5) 0.141(4) Uiso 1 1 d . . . . .
C73 C 0.888(2) 0.0500(7) 0.3927(8) 0.263(9) Uiso 1 1 d . . . . .
H73A H 0.8266 0.0705 0.3705 0.395 Uiso 1 1 calc GR . . . .
H73B H 0.9802 0.0640 0.4005 0.395 Uiso 1 1 calc GR . . . .
H73C H 0.8456 0.0442 0.4258 0.395 Uiso 1 1 calc GR . . . .
N9 N 0.6262(6) 0.28528(18) 0.6293(2) 0.0722(15) Uani 1 1 d . . . . .
N10 N 0.9892(5) 0.47772(19) 0.7251(2) 0.0698(14) Uani 1 1 d . . . . .
C57 C 0.5481(9) 0.2460(3) 0.6047(3) 0.097(2) Uani 1 1 d . . . . .
H57A H 0.6147 0.2221 0.5972 0.146 Uiso 1 1 calc GR . . . .
H57B H 0.4954 0.2556 0.5717 0.146 Uiso 1 1 calc GR . . . .
H57C H 0.4827 0.2344 0.6290 0.146 Uiso 1 1 calc GR . . . .
C58 C 0.5565(7) 0.3249(2) 0.6348(3) 0.0729(18) Uani 1 1 d . . . . .
H58 H 0.4586 0.3267 0.6244 0.087 Uiso 1 1 calc R . . . .
C59 C 0.6274(7) 0.3620(2) 0.6553(2) 0.0669(16) Uani 1 1 d . . . . .
H59 H 0.5778 0.3897 0.6583 0.080 Uiso 1 1 calc R . . . .
C60 C 0.7668(6) 0.3605(2) 0.6715(2) 0.0618(16) Uani 1 1 d . . . . .
C61 C 0.8358(7) 0.3187(2) 0.6673(3) 0.0687(17) Uani 1 1 d . . . . .
H61 H 0.9324 0.3156 0.6795 0.082 Uiso 1 1 calc R . . . .
C62 C 0.7622(8) 0.2823(2) 0.6454(3) 0.0743(19) Uani 1 1 d . . . . .
H62 H 0.8096 0.2544 0.6417 0.089 Uiso 1 1 calc R . . . .
C63 C 0.8437(6) 0.4008(2) 0.6912(2) 0.0574(14) Uani 1 1 d . . . . .
C64 C 0.8113(6) 0.4432(2) 0.6695(2) 0.0594(15) Uani 1 1 d . . . . .
H64 H 0.7373 0.4460 0.6420 0.071 Uiso 1 1 calc R . . . .
C65 C 0.8839(7) 0.4807(2) 0.6869(3) 0.0688(17) Uani 1 1 d . . . . .
H65 H 0.8595 0.5094 0.6718 0.083 Uiso 1 1 calc R . . . .
C66 C 1.0264(7) 0.4366(3) 0.7463(3) 0.0737(18) Uani 1 1 d . . . . .
H66 H 1.1028 0.4347 0.7729 0.088 Uiso 1 1 calc R . . . .
C67 C 0.9573(7) 0.3982(2) 0.7303(2) 0.0694(17) Uani 1 1 d . . . . .
H67 H 0.9852 0.3698 0.7455 0.083 Uiso 1 1 calc R . . . .
C68 C 1.0649(8) 0.5187(2) 0.7454(3) 0.091(2) Uani 1 1 d . . . . .
H68A H 1.1027 0.5347 0.7160 0.136 Uiso 1 1 calc GR . . . .
H68B H 1.1423 0.5099 0.7714 0.136 Uiso 1 1 calc GR . . . .
H68C H 1.0000 0.5386 0.7622 0.136 Uiso 1 1 calc GR . . . .


_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
S1 O5 1.483(4) . ?
S1 O6 1.469(4) . ?
S1 O7 1.476(4) . ?
S1 O8 1.461(4) . ?
S2 O9 1.386(7) . ?
S2 C69 1.755(12) . ?
S2 C70 1.709(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O1 C8 1.222(6) . ?
O2 C15 1.225(6) . ?
O3 C42 1.221(6) . ?
O4 C49 1.209(6) . ?
N1 H1 0.8800 . ?
N1 C5 1.383(7) . ?
N1 C8 1.370(8) . ?
N2 H2 0.8800 . ?
N2 C8 1.369(8) . ?
N2 C9 1.398(7) . ?
N3 H3 0.8800 . ?
N3 C14 1.422(7) . ?
N3 C15 1.365(7) . ?
N4 H4 0.8800 . ?
N4 C15 1.394(7) . ?
N4 C16 1.395(6) . ?
N5 H5 0.8800 . ?
N5 C39 1.404(5) . ?
N5 C42 1.377(6) . ?
N6 H6 0.8800 . ?
N6 C42 1.360(6) . ?
N6 C43 1.412(6) . ?
N7 H7 0.8800 . ?
N7 C48 1.397(7) . ?
N7 C49 1.394(7) . ?
N8 H8 0.8800 . ?
N8 C49 1.368(7) . ?
N8 C50 1.415(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.478(10) . ?
C2 C3 1.373(10) . ?
C2 C7 1.386(9) . ?
C3 H3A 0.9500 . ?
C3 C4 1.391(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.395(8) . ?
C5 C6 1.377(9) . ?
C6 H6A 0.9500 . ?
C6 C7 1.395(9) . ?
C7 H7A 0.9500 . ?
C9 C10 1.399(7) . ?
C9 C14 1.396(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.407(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(9) . ?
C16 C17 1.380(8) . ?
C16 C21 1.395(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(7) . ?
C19 C20 1.366(7) . ?
C19 C22 1.504(14) . ?
C19 C22' 1.525(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(6) . ?
C21 H21 0.9500 . ?
C22 C22' 1.100(13) . ?
C22 C23 1.481(12) . ?
C22 C29 1.455(14) . ?
C22 C29' 1.019(13) . ?
C22' C29 1.023(13) . ?
C22' C29' 1.406(11) . ?
C22' C30 1.503(11) . ?
C23 C24 1.366(7) . ?
C23 C28 1.366(7) . ?
C23 C29' 1.552(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.350(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.303(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(9) . ?
C28 H28 0.9500 . ?
C29 C29' 0.925(12) . ?
C29 C30 1.594(12) . ?
C29 C36 1.514(13) . ?
C29' C36 1.530(12) . ?
C30 C31 1.371(7) . ?
C30 C35 1.385(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.347(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(7) . ?
C36 C41 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(6) . ?
C39 C40 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(6) . ?
C41 H41 0.9500 . ?
C43 C44 1.391(7) . ?
C43 C48 1.409(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.407(7) . ?
C50 C51 1.372(7) . ?
C50 C55 1.401(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(8) . ?
C53 C54 1.382(8) . ?
C53 C56 1.517(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(8) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O10 C72 1.218(14) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.472(15) . ?
C72 C73 1.46(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N9 C57 1.484(9) . ?
N9 C58 1.358(8) . ?
N9 C62 1.328(8) . ?
N10 C65 1.336(8) . ?
N10 C66 1.361(8) . ?
N10 C68 1.475(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.366(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.358(8) . ?
C60 C61 1.406(8) . ?
C60 C63 1.462(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.370(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(8) . ?
C63 C67 1.405(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.357(9) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.352(9) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
O6 S1 O5 108.4(2) . . ?
O6 S1 O7 109.6(2) . . ?
O7 S1 O5 108.3(2) . . ?
O8 S1 O5 109.4(2) . . ?
O8 S1 O6 111.1(3) . . ?
O8 S1 O7 109.9(2) . . ?
O9 S2 C69 110.7(6) . . ?
O9 S2 C70 108.7(6) . . ?
C70 S2 C69 99.7(8) . . ?
S2 C69 H69A 109.5 . . ?
S2 C69 H69B 109.5 . . ?
S2 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
S2 C70 H70A 109.5 . . ?
S2 C70 H70B 109.5 . . ?
S2 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C5 N1 H1 115.5 . . ?
C8 N1 H1 115.5 . . ?
C8 N1 C5 129.1(5) . . ?
C8 N2 H2 116.1 . . ?
C8 N2 C9 127.8(5) . . ?
C9 N2 H2 116.1 . . ?
C14 N3 H3 118.1 . . ?
C15 N3 H3 118.1 . . ?
C15 N3 C14 123.7(5) . . ?
C15 N4 H4 119.1 . . ?
C15 N4 C16 121.8(4) . . ?
C16 N4 H4 119.1 . . ?
C39 N5 H5 116.4 . . ?
C42 N5 H5 116.4 . . ?
C42 N5 C39 127.3(4) . . ?
C42 N6 H6 117.3 . . ?
C42 N6 C43 125.5(4) . . ?
C43 N6 H6 117.3 . . ?
C48 N7 H7 117.5 . . ?
C49 N7 H7 117.5 . . ?
C49 N7 C48 125.1(4) . . ?
C49 N8 H8 115.7 . . ?
C49 N8 C50 128.6(4) . . ?
C50 N8 H8 115.7 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 123.2(6) . . ?
C3 C2 C7 117.0(7) . . ?
C7 C2 C1 119.8(7) . . ?
C2 C3 H3A 118.6 . . ?
C2 C3 C4 122.8(6) . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 H4A 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C4 124.5(6) . . ?
C6 C5 N1 117.8(5) . . ?
C6 C5 C4 117.7(6) . . ?
C5 C6 H6A 119.2 . . ?
C5 C6 C7 121.5(6) . . ?
C7 C6 H6A 119.2 . . ?
C2 C7 C6 121.0(6) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
O1 C8 N1 124.8(6) . . ?
O1 C8 N2 123.3(6) . . ?
N2 C8 N1 111.8(5) . . ?
N2 C9 C10 123.0(6) . . ?
C14 C9 N2 117.9(5) . . ?
C14 C9 C10 119.0(6) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(7) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 N3 119.8(5) . . ?
C13 C14 N3 119.9(6) . . ?
C13 C14 C9 120.2(5) . . ?
O2 C15 N3 123.8(5) . . ?
O2 C15 N4 123.5(5) . . ?
N3 C15 N4 112.7(5) . . ?
C17 C16 N4 122.2(5) . . ?
C17 C16 C21 118.3(4) . . ?
C21 C16 N4 119.5(5) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C22 112.1(7) . . ?
C18 C19 C22' 124.7(6) . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 C22 123.6(6) . . ?
C20 C19 C22' 112.9(5) . . ?
C22 C19 C22' 42.6(5) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 120.9(5) . . ?
C20 C21 H21 119.5 . . ?
C22' C22 C19 69.7(10) . . ?
C22' C22 C23 155.5(13) . . ?
C22' C22 C29 44.5(7) . . ?
C23 C22 C19 131.5(9) . . ?
C23 C22 C29 113.3(11) . . ?
C29 C22 C19 114.2(10) . . ?
C29' C22 C19 152.3(13) . . ?
C29' C22 C22' 83.0(11) . . ?
C29' C22 C23 74.2(11) . . ?
C29' C22 C29 39.1(8) . . ?
C22 C22' C19 67.7(10) . . ?
C22 C22' C29' 46.0(7) . . ?
C22 C22' C30 161.7(12) . . ?
C29 C22' C19 154.0(12) . . ?
C29 C22' C22 86.4(10) . . ?
C29 C22' C29' 41.1(7) . . ?
C29 C22' C30 75.6(10) . . ?
C29' C22' C19 113.5(9) . . ?
C29' C22' C30 116.5(9) . . ?
C30 C22' C19 130.0(7) . . ?
C22 C23 C29' 39.2(5) . . ?
C24 C23 C22 109.2(6) . . ?
C24 C23 C28 119.4(5) . . ?
C24 C23 C29' 129.7(6) . . ?
C28 C23 C22 125.9(6) . . ?
C28 C23 C29' 109.6(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(7) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C27 118.0(5) . . ?
C23 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C22 C29 C30 114.9(11) . . ?
C22 C29 C36 116.9(11) . . ?
C22' C29 C22 49.0(8) . . ?
C22' C29 C30 66.0(9) . . ?
C22' C29 C36 165.4(13) . . ?
C29' C29 C22 44.0(9) . . ?
C29' C29 C22' 92.3(13) . . ?
C29' C29 C30 157.7(15) . . ?
C29' C29 C36 73.3(12) . . ?
C36 C29 C30 128.1(8) . . ?
C22 C29' C22' 51.0(8) . . ?
C22 C29' C23 66.6(10) . . ?
C22 C29' C36 166.0(12) . . ?
C22' C29' C23 117.0(9) . . ?
C22' C29' C36 118.0(9) . . ?
C29 C29' C22 96.8(13) . . ?
C29 C29' C22' 46.6(9) . . ?
C29 C29' C23 163.5(14) . . ?
C29 C29' C36 71.4(12) . . ?
C36 C29' C23 125.0(7) . . ?
C22' C30 C29 38.4(5) . . ?
C31 C30 C22' 111.9(5) . . ?
C31 C30 C29 124.0(6) . . ?
C31 C30 C35 118.9(5) . . ?
C35 C30 C22' 126.5(5) . . ?
C35 C30 C29 113.1(6) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(5) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C29 C36 C29' 35.4(5) . . ?
C37 C36 C29 129.0(6) . . ?
C37 C36 C29' 113.5(5) . . ?
C37 C36 C41 117.6(4) . . ?
C41 C36 C29 110.6(6) . . ?
C41 C36 C29' 126.5(5) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(4) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 N5 116.7(4) . . ?
C38 C39 C40 118.4(4) . . ?
C40 C39 N5 124.9(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.0 . . ?
C40 C41 C36 122.0(4) . . ?
C40 C41 H41 119.0 . . ?
O3 C42 N5 123.2(4) . . ?
O3 C42 N6 124.7(4) . . ?
N6 C42 N5 112.0(4) . . ?
C44 C43 N6 122.1(4) . . ?
C44 C43 C48 119.9(4) . . ?
C48 C43 N6 117.9(5) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(5) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.5(5) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
N7 C48 C43 120.4(4) . . ?
N7 C48 C47 121.1(5) . . ?
C47 C48 C43 118.5(5) . . ?
O4 C49 N7 123.8(5) . . ?
O4 C49 N8 124.7(5) . . ?
N8 C49 N7 111.4(4) . . ?
C51 C50 N8 117.4(5) . . ?
C51 C50 C55 118.7(5) . . ?
C55 C50 N8 123.9(5) . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.6(5) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C56 120.8(5) . . ?
C54 C53 C52 118.4(5) . . ?
C54 C53 C56 120.7(5) . . ?
C53 C54 H54 119.3 . . ?
C53 C54 C55 121.4(5) . . ?
C55 C54 H54 119.3 . . ?
C50 C55 C54 119.3(5) . . ?
C50 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
O10 C72 C71 137.1(14) . . ?
O10 C72 C73 108.1(14) . . ?
C73 C72 C71 114.7(13) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C58 N9 C57 118.8(6) . . ?
C62 N9 C57 121.2(6) . . ?
C62 N9 C58 119.9(6) . . ?
C65 N10 C66 119.8(6) . . ?
C65 N10 C68 120.8(6) . . ?
C66 N10 C68 119.4(6) . . ?
N9 C57 H57A 109.5 . . ?
N9 C57 H57B 109.5 . . ?
N9 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N9 C58 H58 120.0 . . ?
N9 C58 C59 119.9(6) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.7(6) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C61 117.4(6) . . ?
C59 C60 C63 121.6(5) . . ?
C61 C60 C63 121.0(6) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.3(6) . . ?
C62 C61 H61 120.3 . . ?
N9 C62 C61 121.6(6) . . ?
N9 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C64 C63 C60 120.7(5) . . ?
C64 C63 C67 117.3(6) . . ?
C67 C63 C60 121.9(5) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.0(6) . . ?
C65 C64 H64 119.5 . . ?
N10 C65 C64 120.8(6) . . ?
N10 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
N10 C66 H66 119.2 . . ?
C67 C66 N10 121.7(6) . . ?
C67 C66 H66 119.2 . . ?
C63 C67 H67 120.3 . . ?
C66 C67 C63 119.4(6) . . ?
C66 C67 H67 120.3 . . ?
N10 C68 H68A 109.5 . . ?
N10 C68 H68B 109.5 . . ?
N10 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C69 H69C O1 0.98 2.75 3.610(14) 147.2 2_545
C70 H70A N8 0.98 3.05 3.660(13) 121.6 4_565
N1 H1 O8 0.88 2.07 2.892(6) 155.2 3_566
N2 H2 O8 0.88 2.23 3.035(6) 151.6 3_566
N3 H3 S1 0.88 2.84 3.592(5) 144.6 3_566
N3 H3 O5 0.88 1.92 2.800(6) 173.1 3_566
N4 H4 S1 0.88 2.83 3.543(5) 138.9 3_566
N4 H4 O5 0.88 2.59 3.313(6) 139.6 3_566
N4 H4 O7 0.88 2.37 3.111(6) 141.7 3_566
N5 H5 S1 0.88 2.94 3.801(4) 167.1 .
N5 H5 O7 0.88 2.03 2.889(5) 164.9 .
N6 H6 S1 0.88 2.95 3.805(4) 164.1 .
N6 H6 O6 0.88 1.93 2.800(6) 169.5 .
N7 H7 S1 0.88 2.98 3.810(4) 158.8 .
N7 H7 O6 0.88 2.02 2.887(6) 169.2 .
N8 H8 O5 0.88 2.03 2.793(5) 144.9 .
C4 H4A O1 0.95 2.32 2.918(9) 120.3 .
C10 H10 O1 0.95 2.30 2.872(8) 117.9 .
C38 H38 O7 0.95 2.46 3.250(5) 140.8 .
C40 H40 O3 0.95 2.24 2.853(6) 121.2 .
C44 H44 O3 0.95 2.35 2.864(6) 113.1 .
C47 H47 O4 0.95 2.44 2.892(7) 109.3 .
C51 H51 O5 0.95 2.63 3.286(6) 126.5 .
C55 H55 O4 0.95 2.31 2.909(7) 120.7 .
C57 H57B O9 0.98 2.33 3.284(11) 163.7 .
C62 H62 O2 0.95 2.53 3.217(8) 129.8 3_666
C67 H67 O8 0.95 2.31 3.085(7) 138.1 1_655
C67 H67 O4 0.95 2.64 3.442(8) 142.7 .
C68 H68B O10 0.98 2.15 3.130(16) 175.9 4_666

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
N1 C5 C6 C7 -178.1(6) . . . . ?
N2 C9 C10 C11 -177.7(5) . . . . ?
N2 C9 C14 N3 -4.5(7) . . . . ?
N2 C9 C14 C13 177.6(5) . . . . ?
N4 C16 C17 C18 -178.6(6) . . . . ?
N4 C16 C21 C20 178.3(5) . . . . ?
N5 C39 C40 C41 178.3(5) . . . . ?
N6 C43 C44 C45 -178.1(6) . . . . ?
N6 C43 C48 N7 0.3(8) . . . . ?
N6 C43 C48 C47 -179.4(6) . . . . ?
N8 C50 C51 C52 177.7(5) . . . . ?
N8 C50 C55 C54 -177.7(5) . . . . ?
C1 C2 C3 C4 -178.9(7) . . . . ?
C1 C2 C7 C6 -179.0(8) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C3 C2 C7 C6 1.1(12) . . . . ?
C3 C4 C5 N1 -179.7(6) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C4 C5 C6 C7 3.2(10) . . . . ?
C5 N1 C8 O1 -3.5(10) . . . . ?
C5 N1 C8 N2 174.4(5) . . . . ?
C5 C6 C7 C2 -3.3(12) . . . . ?
C7 C2 C3 C4 1.0(11) . . . . ?
C8 N1 C5 C4 9.8(10) . . . . ?
C8 N1 C5 C6 -168.8(6) . . . . ?
C8 N2 C9 C10 -20.4(8) . . . . ?
C8 N2 C9 C14 162.6(5) . . . . ?
C9 N2 C8 O1 -0.4(9) . . . . ?
C9 N2 C8 N1 -178.3(5) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C9 C14 N3 178.4(5) . . . . ?
C10 C9 C14 C13 0.5(8) . . . . ?
C10 C11 C12 C13 -0.5(9) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 N3 -178.2(5) . . . . ?
C12 C13 C14 C9 -0.3(9) . . . . ?
C14 N3 C15 O2 -1.8(10) . . . . ?
C14 N3 C15 N4 179.2(6) . . . . ?
C14 C9 C10 C11 -0.8(8) . . . . ?
C15 N3 C14 C9 134.0(6) . . . . ?
C15 N3 C14 C13 -48.1(9) . . . . ?
C15 N4 C16 C17 46.4(8) . . . . ?
C15 N4 C16 C21 -133.3(6) . . . . ?
C16 N4 C15 O2 -4.0(10) . . . . ?
C16 N4 C15 N3 175.0(5) . . . . ?
C16 C17 C18 C19 -0.6(11) . . . . ?
C17 C16 C21 C20 -1.5(8) . . . . ?
C17 C18 C19 C20 0.5(11) . . . . ?
C17 C18 C19 C22 -154.7(8) . . . . ?
C17 C18 C19 C22' 158.6(7) . . . . ?
C18 C19 C20 C21 -0.9(9) . . . . ?
C18 C19 C22 C22' -117.9(9) . . . . ?
C18 C19 C22 C23 47.8(14) . . . . ?
C18 C19 C22 C29 -120.1(10) . . . . ?
C18 C19 C22 C29' -107(3) . . . . ?
C18 C19 C22' C22 85.5(11) . . . . ?
C18 C19 C22' C29 92(3) . . . . ?
C18 C19 C22' C29' 81.4(10) . . . . ?
C18 C19 C22' C30 -100.2(10) . . . . ?
C19 C20 C21 C16 1.4(8) . . . . ?
C19 C22 C22' C29 -177.1(11) . . . . ?
C19 C22 C22' C29' 174.8(11) . . . . ?
C19 C22 C22' C30 -166(4) . . . . ?
C19 C22 C23 C24 62.1(13) . . . . ?
C19 C22 C23 C28 -91.3(12) . . . . ?
C19 C22 C23 C29' -167.9(19) . . . . ?
C19 C22 C29 C22' 3.0(11) . . . . ?
C19 C22 C29 C29' 170.1(18) . . . . ?
C19 C22 C29 C30 -0.6(14) . . . . ?
C19 C22 C29 C36 178.3(8) . . . . ?
C19 C22 C29' C22' -11(2) . . . . ?
C19 C22 C29' C23 160(3) . . . . ?
C19 C22 C29' C29 -20(3) . . . . ?
C19 C22 C29' C36 -51(7) . . . . ?
C19 C22' C29 C22 -6(2) . . . . ?
C19 C22' C29 C29' -15(3) . . . . ?
C19 C22' C29 C30 170(3) . . . . ?
C19 C22' C29 C36 -23(7) . . . . ?
C19 C22' C29' C22 5.3(11) . . . . ?
C19 C22' C29' C23 -4.1(11) . . . . ?
C19 C22' C29' C29 172.8(16) . . . . ?
C19 C22' C29' C36 175.0(6) . . . . ?
C19 C22' C30 C29 -174.4(15) . . . . ?
C19 C22' C30 C31 67.8(10) . . . . ?
C19 C22' C30 C35 -92.9(10) . . . . ?
C20 C19 C22 C22' 88.2(10) . . . . ?
C20 C19 C22 C23 -106.1(12) . . . . ?
C20 C19 C22 C29 86.0(11) . . . . ?
C20 C19 C22 C29' 99(3) . . . . ?
C20 C19 C22' C22 -115.3(10) . . . . ?
C20 C19 C22' C29 -109(3) . . . . ?
C20 C19 C22' C29' -119.4(8) . . . . ?
C20 C19 C22' C30 59.1(10) . . . . ?
C21 C16 C17 C18 1.1(9) . . . . ?
C22 C19 C20 C21 151.3(7) . . . . ?
C22 C19 C22' C29 7(2) . . . . ?
C22 C19 C22' C29' -4.1(9) . . . . ?
C22 C19 C22' C30 174.3(14) . . . . ?
C22 C22' C29 C29' -8.9(15) . . . . ?
C22 C22' C29 C30 176.4(10) . . . . ?
C22 C22' C29 C36 -17(6) . . . . ?
C22 C22' C29' C23 -9.3(11) . . . . ?
C22 C22' C29' C29 168(2) . . . . ?
C22 C22' C29' C36 169.7(15) . . . . ?
C22 C22' C30 C29 -11(3) . . . . ?
C22 C22' C30 C31 -129(4) . . . . ?
C22 C22' C30 C35 70(4) . . . . ?
C22 C23 C24 C25 -155.0(7) . . . . ?
C22 C23 C28 C27 149.6(9) . . . . ?
C22 C23 C29' C22' 7.9(9) . . . . ?
C22 C23 C29' C29 0(5) . . . . ?
C22 C23 C29' C36 -171.1(15) . . . . ?
C22 C29 C29' C22' -9.7(16) . . . . ?
C22 C29 C29' C23 0(4) . . . . ?
C22 C29 C29' C36 172.3(12) . . . . ?
C22 C29 C30 C22' 3.0(9) . . . . ?
C22 C29 C30 C31 85.6(11) . . . . ?
C22 C29 C30 C35 -117.2(9) . . . . ?
C22 C29 C36 C29' -6.0(9) . . . . ?
C22 C29 C36 C37 69.3(12) . . . . ?
C22 C29 C36 C41 -130.6(9) . . . . ?
C22 C29' C36 C29 33(5) . . . . ?
C22 C29' C36 C37 -92(5) . . . . ?
C22 C29' C36 C41 107(5) . . . . ?
C22' C19 C20 C21 -161.4(6) . . . . ?
C22' C19 C22 C23 165.6(18) . . . . ?
C22' C19 C22 C29 -2.2(8) . . . . ?
C22' C19 C22 C29' 11(2) . . . . ?
C22' C22 C23 C24 -152(3) . . . . ?
C22' C22 C23 C28 54(3) . . . . ?
C22' C22 C23 C29' -22(3) . . . . ?
C22' C22 C29 C29' 167(2) . . . . ?
C22' C22 C29 C30 -3.6(10) . . . . ?
C22' C22 C29 C36 175.3(16) . . . . ?
C22' C22 C29' C23 170.9(11) . . . . ?
C22' C22 C29' C29 -9.1(15) . . . . ?
C22' C22 C29' C36 -41(6) . . . . ?
C22' C29 C29' C22 9.7(16) . . . . ?
C22' C29 C29' C23 10(6) . . . . ?
C22' C29 C29' C36 -178.0(12) . . . . ?
C22' C29 C30 C31 82.6(10) . . . . ?
C22' C29 C30 C35 -120.2(9) . . . . ?
C22' C29 C36 C29' 8(5) . . . . ?
C22' C29 C36 C37 83(5) . . . . ?
C22' C29 C36 C41 -116(5) . . . . ?
C22' C29' C36 C29 -1.7(10) . . . . ?
C22' C29' C36 C37 -126.7(8) . . . . ?
C22' C29' C36 C41 71.7(10) . . . . ?
C22' C30 C31 C32 -164.2(6) . . . . ?
C22' C30 C35 C34 159.4(6) . . . . ?
C23 C22 C22' C19 -153(3) . . . . ?
C23 C22 C22' C29 30(3) . . . . ?
C23 C22 C22' C29' 21(3) . . . . ?
C23 C22 C22' C30 41(6) . . . . ?
C23 C22 C29 C22' -167.1(15) . . . . ?
C23 C22 C29 C29' 0.0(14) . . . . ?
C23 C22 C29 C30 -170.7(8) . . . . ?
C23 C22 C29 C36 8.2(14) . . . . ?
C23 C22 C29' C22' -170.9(11) . . . . ?
C23 C22 C29' C29 180.0(13) . . . . ?
C23 C22 C29' C36 148(5) . . . . ?
C23 C24 C25 C26 2.1(10) . . . . ?
C23 C29' C36 C29 177.3(17) . . . . ?
C23 C29' C36 C37 52.4(10) . . . . ?
C23 C29' C36 C41 -109.3(9) . . . . ?
C24 C23 C28 C27 -1.3(8) . . . . ?
C24 C23 C29' C22 70.0(12) . . . . ?
C24 C23 C29' C22' 77.9(10) . . . . ?
C24 C23 C29' C29 70(5) . . . . ?
C24 C23 C29' C36 -101.1(9) . . . . ?
C24 C25 C26 C27 -3.5(13) . . . . ?
C25 C26 C27 C28 2.5(14) . . . . ?
C26 C27 C28 C23 -0.1(11) . . . . ?
C28 C23 C24 C25 0.3(8) . . . . ?
C28 C23 C29' C22 -123.2(10) . . . . ?
C28 C23 C29' C22' -115.3(8) . . . . ?
C28 C23 C29' C29 -123(5) . . . . ?
C28 C23 C29' C36 65.7(9) . . . . ?
C29 C22 C22' C19 177.1(11) . . . . ?
C29 C22 C22' C29' -8.2(14) . . . . ?
C29 C22 C22' C30 11(3) . . . . ?
C29 C22 C23 C24 -130.0(9) . . . . ?
C29 C22 C23 C28 76.6(11) . . . . ?
C29 C22 C23 C29' 0.0(9) . . . . ?
C29 C22 C29' C22' 9.1(15) . . . . ?
C29 C22 C29' C23 -180.0(13) . . . . ?
C29 C22 C29' C36 -32(5) . . . . ?
C29 C22' C29' C22 -168(2) . . . . ?
C29 C22' C29' C23 -176.9(18) . . . . ?
C29 C22' C29' C36 2.2(12) . . . . ?
C29 C22' C30 C31 -117.7(10) . . . . ?
C29 C22' C30 C35 81.6(11) . . . . ?
C29 C29' C36 C37 -125.0(11) . . . . ?
C29 C29' C36 C41 73.4(13) . . . . ?
C29 C30 C31 C32 154.2(7) . . . . ?
C29 C30 C35 C34 -158.7(6) . . . . ?
C29 C36 C37 C38 158.4(7) . . . . ?
C29 C36 C41 C40 -164.3(6) . . . . ?
C29' C22 C22' C19 -174.8(11) . . . . ?
C29' C22 C22' C29 8.2(14) . . . . ?
C29' C22 C22' C30 19(4) . . . . ?
C29' C22 C23 C24 -130.0(9) . . . . ?
C29' C22 C23 C28 76.6(11) . . . . ?
C29' C22 C29 C22' -167(2) . . . . ?
C29' C22 C29 C30 -170.7(19) . . . . ?
C29' C22 C29 C36 8.2(13) . . . . ?
C29' C22' C29 C22 8.9(15) . . . . ?
C29' C22' C29 C30 -174.6(13) . . . . ?
C29' C22' C29 C36 -8(4) . . . . ?
C29' C22' C30 C29 4.0(10) . . . . ?
C29' C22' C30 C31 -113.8(8) . . . . ?
C29' C22' C30 C35 85.5(9) . . . . ?
C29' C23 C24 C25 166.1(7) . . . . ?
C29' C23 C28 C27 -169.6(7) . . . . ?
C29' C29 C30 C22' -14(3) . . . . ?
C29' C29 C30 C31 68(4) . . . . ?
C29' C29 C30 C35 -134(4) . . . . ?
C29' C29 C36 C37 75.2(13) . . . . ?
C29' C29 C36 C41 -124.6(11) . . . . ?
C29' C36 C37 C38 -164.0(6) . . . . ?
C29' C36 C41 C40 159.4(6) . . . . ?
C30 C22' C29 C22 -176.4(10) . . . . ?
C30 C22' C29 C29' 174.6(13) . . . . ?
C30 C22' C29 C36 167(5) . . . . ?
C30 C22' C29' C22 -173.4(14) . . . . ?
C30 C22' C29' C23 177.3(6) . . . . ?
C30 C22' C29' C29 -5.8(14) . . . . ?
C30 C22' C29' C36 -3.6(11) . . . . ?
C30 C29 C29' C22 23(4) . . . . ?
C30 C29 C29' C22' 13(3) . . . . ?
C30 C29 C29' C23 23(8) . . . . ?
C30 C29 C29' C36 -165(4) . . . . ?
C30 C29 C36 C29' 172.8(19) . . . . ?
C30 C29 C36 C37 -112.0(10) . . . . ?
C30 C29 C36 C41 48.2(12) . . . . ?
C30 C31 C32 C33 2.8(9) . . . . ?
C31 C30 C35 C34 -0.2(8) . . . . ?
C31 C32 C33 C34 -1.7(10) . . . . ?
C32 C33 C34 C35 -0.3(9) . . . . ?
C33 C34 C35 C30 1.3(8) . . . . ?
C35 C30 C31 C32 -1.9(8) . . . . ?
C36 C29 C29' C22 -172.3(12) . . . . ?
C36 C29 C29' C22' 178.0(12) . . . . ?
C36 C29 C29' C23 -172(5) . . . . ?
C36 C29 C30 C22' -175.8(17) . . . . ?
C36 C29 C30 C31 -93.2(11) . . . . ?
C36 C29 C30 C35 64.0(11) . . . . ?
C36 C37 C38 C39 1.7(8) . . . . ?
C37 C36 C41 C40 -1.6(8) . . . . ?
C37 C38 C39 N5 179.5(5) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C38 C39 C40 C41 -1.7(7) . . . . ?
C39 N5 C42 O3 -4.8(8) . . . . ?
C39 N5 C42 N6 178.5(4) . . . . ?
C39 C40 C41 C36 2.8(8) . . . . ?
C41 C36 C37 C38 -0.6(8) . . . . ?
C42 N5 C39 C38 179.2(5) . . . . ?
C42 N5 C39 C40 -0.8(8) . . . . ?
C42 N6 C43 C44 30.1(8) . . . . ?
C42 N6 C43 C48 -152.1(5) . . . . ?
C43 N6 C42 O3 -3.4(8) . . . . ?
C43 N6 C42 N5 173.3(5) . . . . ?
C43 C44 C45 C46 -4.3(11) . . . . ?
C44 C43 C48 N7 178.1(5) . . . . ?
C44 C43 C48 C47 -1.6(9) . . . . ?
C44 C45 C46 C47 1.8(11) . . . . ?
C45 C46 C47 C48 0.7(11) . . . . ?
C46 C47 C48 N7 179.5(6) . . . . ?
C46 C47 C48 C43 -0.8(10) . . . . ?
C48 N7 C49 O4 1.0(9) . . . . ?
C48 N7 C49 N8 -180.0(5) . . . . ?
C48 C43 C44 C45 4.1(9) . . . . ?
C49 N7 C48 C43 144.0(6) . . . . ?
C49 N7 C48 C47 -36.4(9) . . . . ?
C49 N8 C50 C51 178.9(5) . . . . ?
C49 N8 C50 C55 -3.3(9) . . . . ?
C50 N8 C49 O4 -4.6(9) . . . . ?
C50 N8 C49 N7 176.4(5) . . . . ?
C50 C51 C52 C53 -0.3(9) . . . . ?
C51 C50 C55 C54 0.0(9) . . . . ?
C51 C52 C53 C54 1.0(9) . . . . ?
C51 C52 C53 C56 177.3(6) . . . . ?
C52 C53 C54 C55 -1.2(9) . . . . ?
C53 C54 C55 C50 0.7(9) . . . . ?
C55 C50 C51 C52 -0.2(9) . . . . ?
C56 C53 C54 C55 -177.5(6) . . . . ?
N9 C58 C59 C60 -1.2(10) . . . . ?
N10 C66 C67 C63 -0.4(10) . . . . ?
C57 N9 C58 C59 -177.3(6) . . . . ?
C57 N9 C62 C61 178.8(6) . . . . ?
C58 N9 C62 C61 -0.6(10) . . . . ?
C58 C59 C60 C61 -1.1(9) . . . . ?
C58 C59 C60 C63 177.2(6) . . . . ?
C59 C60 C61 C62 2.6(9) . . . . ?
C59 C60 C63 C64 -35.8(9) . . . . ?
C59 C60 C63 C67 147.7(6) . . . . ?
C60 C61 C62 N9 -1.7(10) . . . . ?
C60 C63 C64 C65 -178.9(5) . . . . ?
C60 C63 C67 C66 178.7(6) . . . . ?
C61 C60 C63 C64 142.4(6) . . . . ?
C61 C60 C63 C67 -34.0(9) . . . . ?
C62 N9 C58 C59 2.1(9) . . . . ?
C63 C60 C61 C62 -175.7(6) . . . . ?
C63 C64 C65 N10 0.6(9) . . . . ?
C64 C63 C67 C66 2.1(9) . . . . ?
C65 N10 C66 C67 -1.4(9) . . . . ?
C66 N10 C65 C64 1.2(9) . . . . ?
C67 C63 C64 C65 -2.2(8) . . . . ?
C68 N10 C65 C64 -177.9(6) . . . . ?
C68 N10 C66 C67 177.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (Version = 201118)
# 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 -0.027 0.000 0.500 439 97 ' '
2 -0.018 0.500 0.000 439 97 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
