# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1955042'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C66 H63 N13 O6), C9 H20 N, 4(C12 H28 N), C2 H3 N, 2(O4 P), 0.94(O1)'
_chemical_formula_sum            'C206 H299 N33 O21 P2'
_chemical_formula_weight         3635.70
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   40.8647(13)
_cell_length_b                   28.7021(9)
_cell_length_c                   26.5738(9)
_cell_angle_alpha                90
_cell_angle_beta                 129.6000(10)
_cell_angle_gamma                90
_cell_volume                     24015.7(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9532
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      68.256
_cell_measurement_theta_min      2.266
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             7856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.4439
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            140147
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.690
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      119.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                35667
_reflns_number_total             43237
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         0.530
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 12725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.235(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2182
_refine_ls_number_reflns         43237
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0958
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+50.5161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C158-C159
 1.54 with sigma of 0.02
 C160-C161
 1.54 with sigma of 0.02
 C161-C162
 1.54 with sigma of 0.02
 C163-C164
 1.54 with sigma of 0.02
 C164-C165
 1.54 with sigma of 0.02
 C166-C167
 1.54 with sigma of 0.02
 C167-C168
 1.54 with sigma of 0.02
 C139-C140
 1.54 with sigma of 0.02
 C140-C141
 1.54 with sigma of 0.02
 C142-C143
 1.54 with sigma of 0.02
 C136-C137
 1.54 with sigma of 0.02
 C175-C176
 1.54 with sigma of 0.02
 C176-C177
 1.54 with sigma of 0.02
 C178-C179
 1.54 with sigma of 0.02
 C179-C180
 1.54 with sigma of 0.02
 C169-C170
 1.54 with sigma of 0.02
 C170-C171
 1.54 with sigma of 0.02
 C172-C173
 1.54 with sigma of 0.02
 C173-C174
 1.54 with sigma of 0.02
 C151-C152
 1.54 with sigma of 0.02
 C152-C153
 1.54 with sigma of 0.02
 C148-C149
 1.54 with sigma of 0.02
 C149-C150
 1.54 with sigma of 0.02
 C154-C155
 1.54 with sigma of 0.02
 C155-C156
 1.54 with sigma of 0.02
 C145-C146
 1.54 with sigma of 0.02
 C146-C147
 1.54 with sigma of 0.02
 C190-C191
 1.54 with sigma of 0.02
 C191-C192
 1.54 with sigma of 0.02
 C187-C188
 1.54 with sigma of 0.02
 C188-C189
 1.54 with sigma of 0.02
 C184-C185
 1.54 with sigma of 0.02
 C185-C186
 1.54 with sigma of 0.02
 C181-C182
 1.54 with sigma of 0.02
 C182-C183
 1.54 with sigma of 0.02
 C157-C158
 1.54 with sigma of 0.02
 C133-C134
 1.54 with sigma of 0.02
 N29-C157
 1.45 with sigma of 0.02
 N29-C160
 1.45 with sigma of 0.02
 N29-C163
 1.45 with sigma of 0.02
 N29-C166
 1.45 with sigma of 0.02
 N27-C139
 1.45 with sigma of 0.02
 N27-C142
 1.45 with sigma of 0.02
 N27-C136
 1.45 with sigma of 0.02
 N27-C133
 1.45 with sigma of 0.02
 N30-C175
 1.45 with sigma of 0.02
 N30-C178
 1.45 with sigma of 0.02
 N30-C169
 1.45 with sigma of 0.02
 N30-C172
 1.45 with sigma of 0.02
 N28-C151
 1.45 with sigma of 0.02
 N28-C148
 1.45 with sigma of 0.02
 N28-C154
 1.45 with sigma of 0.02
 N28-C145
 1.45 with sigma of 0.02
 N31-C190
 1.45 with sigma of 0.02
 N31-C187
 1.45 with sigma of 0.02
 N31-C184
 1.45 with sigma of 0.02
 N31-C181
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N27) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C141)
\\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C137) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C119) = Uanis(C120)
Uanis(C181) = Uanis(C182)
Uanis(C191) = Uanis(C192)
Uanis(C142) = Uanis(C143)
Uanis(C121) = Uanis(C122)
Uanis(C189) = Uanis(C188)
Uanis(C178) = Uanis(C179)
Uanis(C133) = Uanis(C134)
4. Others
 Fixed Sof: O22(0.9438)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C37(H37), C59(H59), C81(H81), C103(H103), C125(H125)
5.b Secondary CH2 refined with riding coordinates:
 C136(H13A,H13B), C139(H13F,H13G), C140(H14L,H14M), C142(H14Q,H14R), C145(H14A,
 H14B), C146(H14C,H14D), C148(H14H,H14I), C149(H14J,H14K), C151(H15E,H15F),
 C152(H15G,H15H), C154(H15L,H15M), C155(H15N,H15O), C157(H15S,H15T), C158(H15U,
 H15V), C160(H16D,H16E), C161(H16F,H16G), C163(H16K,H16L), C164(H16M,H16N),
 C166(H16R,H16S), C167(H16T,H16U), C169(H16Y,H), C170(H17A,H17B), C172(H17F,
 H17G), C173(H17H,H17I), C175(H17M,H17N), C176(H17O,H17P), C178(H17T,H17U),
 C179(H17V,H17W), C181(H18E,H18F), C182(H18G,H18H), C184(H18L,H18M), C185(H18N,
 H18O), C187(H18S,H18T), C188(H18U,H18V), C190(H19B,H19C), C191(H19D,H19E)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C71(H71), C72(H72), C75(H75), C76(H76), C77(H77),
  C78(H78), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C90(H90),
 C91(H91), C93(H93), C94(H94), C97(H97), C98(H98), C99(H99), C100(H100),
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C112(H112),
 C113(H113), C115(H115), C116(H116), C119(H119), C120(H120), C121(H121),
 C122(H122), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 N2(H2A), N3(H3A), N4(H4), N5(H5A), N6(H6A), N7(H7), N8(H8), N9(H9A), N10(H10A),
  N11(H11A), N12(H12A), N13(H13), N15(H15A), N16(H16), N17(H17), N18(H18A),
 N19(H19A), N20(H20A), N21(H21A), N22(H22A), N23(H23), N24(H24A), N25(H25A),
 N26(H26)
5.d Fitted hexagon refined as free rotating group:
 C127(C128,C129,C130,C131,C132)
5.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C38(H38A,H38B,H38C), C60(H60A,H60B,H60C), C82(H82A,H82B,
 H82C), C104(H10B,H10C,H10D), C126(H12B,H12C,H12D), C137(H13C,H13D,H13E),
 C141(H14N,H14O,H14P), C143(H14S,H14T,H14U), C147(H14E,H14F,H14G), C150(H15B,
 H15C,H15D), C153(H15I,H15J,H15K), C156(H15P,H15Q,H15R), C159(H15W,H15X,H15Y),
 C162(H16H,H16I,H16J), C165(H16O,H16P,H16Q), C168(H16V,H16W,H16X), C171(H17C,
 H17D,H17E), C174(H17J,H17K,H17L), C177(H17Q,H17R,H17S), C180(H18B,H18C,H18D),
 C183(H18I,H18J,H18K), C186(H18P,H18Q,H18R), C189(H18W,H18X,H18Y), C192(H19F,
 H19G,H19H), C193(H19I,H19J,H19K), C134(H13H,H13I,H13J)
;
_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 0.41322(11) 0.46428(17) 0.38774(17) 0.0425(10) Uani 1 1 d . . . . .
C2 C 0.41109(13) 0.41762(18) 0.37180(18) 0.0510(11) Uani 1 1 d . . . . .
H2 H 0.415900 0.409481 0.342326 0.061 Uiso 1 1 calc R . . . .
C3 C 0.40211(14) 0.38217(18) 0.3977(2) 0.0558(11) Uani 1 1 d . . . . .
H3 H 0.401810 0.350537 0.386854 0.067 Uiso 1 1 calc R . . . .
C4 C 0.39368(13) 0.39345(18) 0.43903(17) 0.0494(11) Uani 1 1 d . . . . .
C5 C 0.39566(11) 0.44080(16) 0.45409(17) 0.0426(10) Uani 1 1 d . . . . .
H5 H 0.390484 0.449088 0.483079 0.051 Uiso 1 1 calc R . . . .
C6 C 0.40458(11) 0.47555(17) 0.42952(17) 0.0431(10) Uani 1 1 d . . . . .
H6 H 0.404931 0.507112 0.440627 0.052 Uiso 1 1 calc R . . . .
C7 C 0.37887(16) 0.31441(19) 0.4572(2) 0.0625(14) Uani 1 1 d . . . . .
C8 C 0.35857(17) 0.2473(2) 0.4921(2) 0.0716(16) Uani 1 1 d . . . . .
C9 C 0.3497(3) 0.2143(2) 0.4442(3) 0.103(3) Uani 1 1 d . . . . .
H9 H 0.347869 0.224392 0.408485 0.123 Uiso 1 1 calc R . . . .
C10 C 0.3436(3) 0.1677(3) 0.4499(4) 0.150(4) Uani 1 1 d . . . . .
H10 H 0.342045 0.144710 0.422652 0.181 Uiso 1 1 calc R . . . .
C11 C 0.3401(3) 0.1557(3) 0.4965(3) 0.128(3) Uani 1 1 d . . . . .
H11 H 0.329673 0.125578 0.494620 0.153 Uiso 1 1 calc R . . . .
C12 C 0.3507(2) 0.1849(2) 0.5445(3) 0.104(2) Uani 1 1 d . . . . .
H12 H 0.351221 0.174199 0.578793 0.125 Uiso 1 1 calc R . . . .
C13 C 0.36106(17) 0.2313(2) 0.5435(3) 0.0780(17) Uani 1 1 d . . . . .
C14 C 0.40107(18) 0.2523(3) 0.6585(2) 0.0822(19) Uani 1 1 d . . . . .
C15 C 0.43902(19) 0.2797(3) 0.7692(3) 0.0852(19) Uani 1 1 d . . . . .
H15 H 0.440164 0.245685 0.778544 0.102 Uiso 1 1 calc R . . . .
C16 C 0.42202(18) 0.3058(3) 0.7997(3) 0.103(3) Uani 1 1 d . . . . .
H16A H 0.415500 0.338149 0.784305 0.154 Uiso 1 1 calc GR . . . .
H16B H 0.443654 0.305341 0.847373 0.154 Uiso 1 1 calc GR . . . .
H16C H 0.396204 0.290417 0.786513 0.154 Uiso 1 1 calc GR . . . .
C17 C 0.48371(18) 0.2954(3) 0.8005(3) 0.090(2) Uani 1 1 d . . . . .
C18 C 0.5174(3) 0.2806(3) 0.8641(4) 0.119(3) Uani 1 1 d . . . . .
H18 H 0.512390 0.260383 0.886841 0.142 Uiso 1 1 calc R . . . .
C19 C 0.5592(3) 0.2965(4) 0.8939(4) 0.132(4) Uani 1 1 d . . . . .
H19 H 0.581720 0.291280 0.939110 0.159 Uiso 1 1 calc R . . . .
C20 C 0.5661(3) 0.3172(4) 0.8603(5) 0.145(4) Uani 1 1 d . . . . .
H20 H 0.594979 0.322920 0.880086 0.174 Uiso 1 1 calc R . . . .
C21 C 0.5356(2) 0.3326(4) 0.7968(5) 0.148(4) Uani 1 1 d . . . . .
H21 H 0.542526 0.351255 0.775141 0.178 Uiso 1 1 calc R . . . .
C22 C 0.49293(18) 0.3186(3) 0.7659(4) 0.103(2) Uani 1 1 d . . . . .
H22 H 0.470855 0.325479 0.721042 0.124 Uiso 1 1 calc R . . . .
C23 C 0.44912(11) 0.48265(15) 0.34494(17) 0.0402(9) Uani 1 1 d . . . . .
C24 C 0.49084(11) 0.47043(18) 0.39326(17) 0.0472(11) Uani 1 1 d . . . . .
H24 H 0.503549 0.474423 0.437854 0.057 Uiso 1 1 calc R . . . .
C25 C 0.51458(12) 0.45207(19) 0.37663(19) 0.0526(12) Uani 1 1 d . . . . .
H25 H 0.543186 0.442747 0.409951 0.063 Uiso 1 1 calc R . . . .
C26 C 0.49621(12) 0.44748(18) 0.31108(18) 0.0498(11) Uani 1 1 d . . . . .
C27 C 0.45416(13) 0.45902(18) 0.2631(2) 0.0513(12) Uani 1 1 d . . . . .
H27 H 0.441045 0.454624 0.218449 0.062 Uiso 1 1 calc R . . . .
C28 C 0.43076(12) 0.47727(18) 0.28050(19) 0.0503(11) Uani 1 1 d . . . . .
H28 H 0.401948 0.485986 0.247362 0.060 Uiso 1 1 calc R . . . .
C29 C 0.51685(14) 0.4368(3) 0.2429(2) 0.0715(17) Uani 1 1 d . . . . .
C30 C 0.55301(16) 0.4240(3) 0.1971(2) 0.105(3) Uani 1 1 d . . . . .
C31 C 0.51713(19) 0.4140(4) 0.1324(3) 0.129(4) Uani 1 1 d . . . . .
H31 H 0.491325 0.403689 0.121858 0.155 Uiso 1 1 calc R . . . .
C32 C 0.5209(2) 0.4198(8) 0.0850(3) 0.252(10) Uani 1 1 d . . . . .
H32 H 0.495963 0.420482 0.040417 0.302 Uiso 1 1 calc R . . . .
C33 C 0.5596(2) 0.4246(6) 0.1004(3) 0.213(7) Uani 1 1 d . . . . .
H33 H 0.562137 0.423174 0.067328 0.256 Uiso 1 1 calc R . . . .
C34 C 0.59481(18) 0.4316(4) 0.1644(3) 0.121(3) Uani 1 1 d . . . . .
H34 H 0.621612 0.435956 0.174902 0.145 Uiso 1 1 calc R . . . .
C35 C 0.59245(17) 0.4325(3) 0.2129(2) 0.107(2) Uani 1 1 d . . . . .
C36 C 0.66231(14) 0.4631(2) 0.3039(2) 0.0667(13) Uani 1 1 d . . . . .
C37 C 0.72910(17) 0.4906(2) 0.4070(3) 0.0726(14) Uani 1 1 d . . . . .
H37 H 0.739524 0.494024 0.381825 0.087 Uiso 1 1 calc R . . . .
C38 C 0.76532(17) 0.4690(2) 0.4738(3) 0.0772(17) Uani 1 1 d . . . . .
H38A H 0.756503 0.466723 0.500445 0.116 Uiso 1 1 calc GR . . . .
H38B H 0.790673 0.488618 0.496148 0.116 Uiso 1 1 calc GR . . . .
H38C H 0.771785 0.437753 0.467261 0.116 Uiso 1 1 calc GR . . . .
C39 C 0.7169(2) 0.5397(2) 0.4143(3) 0.0826(18) Uani 1 1 d . . . . .
C40 C 0.68439(19) 0.5451(2) 0.4178(2) 0.0949(16) Uani 1 1 d . . . . .
H40 H 0.668747 0.518643 0.413270 0.114 Uiso 1 1 calc R . . . .
C41 C 0.6747(3) 0.5887(3) 0.4279(3) 0.105(2) Uani 1 1 d . . . . .
H41 H 0.654442 0.590923 0.434463 0.126 Uiso 1 1 calc R . . . .
C42 C 0.6923(3) 0.6264(5) 0.4285(5) 0.162(5) Uani 1 1 d . . . . .
H42 H 0.681144 0.656008 0.426438 0.195 Uiso 1 1 calc R . . . .
C43 C 0.7258(4) 0.6232(3) 0.4321(6) 0.176(6) Uani 1 1 d . . . . .
H43 H 0.742271 0.650185 0.441182 0.211 Uiso 1 1 calc R . . . .
C44 C 0.7382(3) 0.5765(2) 0.4218(4) 0.107(3) Uani 1 1 d . . . . .
H44 H 0.760937 0.574222 0.420772 0.128 Uiso 1 1 calc R . . . .
C45 C 0.40004(11) 0.53966(15) 0.33068(17) 0.0432(9) Uani 1 1 d . . . . .
C46 C 0.35921(11) 0.54521(18) 0.31006(19) 0.0487(11) Uani 1 1 d . . . . .
H46 H 0.347557 0.522109 0.320206 0.058 Uiso 1 1 calc R . . . .
C47 C 0.33504(14) 0.58531(19) 0.2740(2) 0.0583(13) Uani 1 1 d . . . . .
H47 H 0.308023 0.590180 0.262488 0.070 Uiso 1 1 calc R . . . .
C48 C 0.35111(13) 0.61754(17) 0.25538(19) 0.0493(11) Uani 1 1 d . . . . .
C49 C 0.39167(12) 0.61401(17) 0.27955(18) 0.0467(10) Uani 1 1 d . . . . .
H49 H 0.403596 0.638046 0.271127 0.056 Uiso 1 1 calc R . . . .
C50 C 0.41648(11) 0.57544(15) 0.31689(18) 0.0442(10) Uani 1 1 d . . . . .
H50 H 0.444949 0.573520 0.333132 0.053 Uiso 1 1 calc R . . . .
C51 C 0.28364(13) 0.65393(18) 0.1637(2) 0.0563(12) Uani 1 1 d . . . . .
C52 C 0.22665(16) 0.6938(2) 0.0613(2) 0.0642(14) Uani 1 1 d . . . . .
C53 C 0.1983(2) 0.6560(3) 0.0298(3) 0.096(2) Uani 1 1 d . . . . .
H53 H 0.206888 0.625198 0.046251 0.115 Uiso 1 1 calc R . . . .
C54 C 0.1570(3) 0.6660(3) -0.0268(4) 0.112(3) Uani 1 1 d . . . . .
H54 H 0.137901 0.640829 -0.050962 0.134 Uiso 1 1 calc R . . . .
C55 C 0.1427(2) 0.7111(4) -0.0490(4) 0.117(3) Uani 1 1 d . . . . .
H55 H 0.114218 0.716384 -0.087160 0.141 Uiso 1 1 calc R . . . .
C56 C 0.1690(2) 0.7468(3) -0.0168(4) 0.102(3) Uani 1 1 d . . . . .
H56 H 0.158644 0.777389 -0.032737 0.123 Uiso 1 1 calc R . . . .
C57 C 0.21228(19) 0.7411(3) 0.0407(3) 0.089(2) Uani 1 1 d . . . . .
C58 C 0.22898(17) 0.8207(2) 0.0858(3) 0.0829(15) Uani 1 1 d . . . . .
C59 C 0.2513(2) 0.8952(2) 0.1364(3) 0.104(2) Uani 1 1 d . . . . .
H59 H 0.223270 0.905999 0.095588 0.125 Uiso 1 1 calc R . . . .
C60 C 0.2862(2) 0.9296(3) 0.1525(4) 0.123(2) Uani 1 1 d . . . . .
H60A H 0.314253 0.916766 0.187922 0.185 Uiso 1 1 calc GR . . . .
H60B H 0.282620 0.959589 0.166000 0.185 Uiso 1 1 calc GR . . . .
H60C H 0.283717 0.933994 0.113590 0.185 Uiso 1 1 calc GR . . . .
C61 C 0.24868(19) 0.8931(3) 0.1903(3) 0.106(3) Uani 1 1 d . . . . .
C62 C 0.2183(2) 0.9180(4) 0.1851(4) 0.131(3) Uani 1 1 d . . . . .
H62 H 0.196045 0.932939 0.145402 0.157 Uiso 1 1 calc R . . . .
C63 C 0.2210(2) 0.9210(4) 0.2405(4) 0.182(3) Uani 1 1 d . . . . .
H63 H 0.201803 0.940393 0.239621 0.219 Uiso 1 1 calc R . . . .
C64 C 0.2525(3) 0.8947(4) 0.2984(4) 0.144(3) Uani 1 1 d . . . . .
H64 H 0.251996 0.892225 0.333520 0.173 Uiso 1 1 calc R . . . .
C65 C 0.2806(3) 0.8754(5) 0.3002(4) 0.163(4) Uani 1 1 d . . . . .
H65 H 0.303580 0.861440 0.340278 0.195 Uiso 1 1 calc R . . . .
C66 C 0.2813(2) 0.8726(4) 0.2488(3) 0.125(3) Uani 1 1 d . . . . .
H66 H 0.303732 0.856966 0.253795 0.150 Uiso 1 1 calc R . . . .
C67 C 0.54366(12) 0.66248(17) 0.41423(18) 0.0470(10) Uani 1 1 d . . . . .
C68 C 0.50437(12) 0.67944(16) 0.38977(19) 0.0449(10) Uani 1 1 d . . . . .
H68 H 0.496038 0.679303 0.415961 0.054 Uiso 1 1 calc R . . . .
C69 C 0.47671(14) 0.69700(17) 0.32534(19) 0.0514(11) Uani 1 1 d . . . . .
H69 H 0.450034 0.709543 0.308965 0.062 Uiso 1 1 calc R . . . .
C70 C 0.48757(12) 0.69635(17) 0.28552(19) 0.0482(10) Uani 1 1 d . . . . .
C71 C 0.52728(13) 0.67879(19) 0.30996(19) 0.0546(11) Uani 1 1 d . . . . .
H71 H 0.535448 0.677927 0.283568 0.066 Uiso 1 1 calc R . . . .
C72 C 0.55496(13) 0.66232(18) 0.37544(19) 0.0521(12) Uani 1 1 d . . . . .
H72 H 0.582165 0.650827 0.392907 0.062 Uiso 1 1 calc R . . . .
C73 C 0.45168(12) 0.6980(2) 0.16739(19) 0.0568(12) Uani 1 1 d . . . . .
C74 C 0.39514(15) 0.6987(2) 0.0480(2) 0.0647(13) Uani 1 1 d . . . . .
C75 C 0.41416(19) 0.6668(3) 0.0328(3) 0.0833(19) Uani 1 1 d . . . . .
H75 H 0.441119 0.653585 0.066686 0.100 Uiso 1 1 calc R . . . .
C76 C 0.3937(2) 0.6551(3) -0.0303(3) 0.114(2) Uani 1 1 d . . . . .
H76 H 0.407759 0.636406 -0.040806 0.137 Uiso 1 1 calc R . . . .
C77 C 0.3523(2) 0.6701(3) -0.0800(3) 0.096(2) Uani 1 1 d . . . . .
H77 H 0.337969 0.660147 -0.123641 0.115 Uiso 1 1 calc R . . . .
C78 C 0.33241(18) 0.6987(2) -0.0668(2) 0.0713(15) Uani 1 1 d . . . . .
H78 H 0.303860 0.707692 -0.100991 0.086 Uiso 1 1 calc R . . . .
C79 C 0.35307(15) 0.7152(2) -0.0036(2) 0.0644(14) Uani 1 1 d . . . . .
C80 C 0.31083(16) 0.7847(2) -0.0272(2) 0.0646(15) Uani 1 1 d . . . . .
C81 C 0.27238(19) 0.8525(2) -0.0359(2) 0.0779(18) Uani 1 1 d . . . . .
H81 H 0.287505 0.867639 -0.049905 0.093 Uiso 1 1 calc R . . . .
C82 C 0.2770(2) 0.8847(3) 0.0134(3) 0.104(2) Uani 1 1 d . . . . .
H82A H 0.270976 0.867444 0.038462 0.156 Uiso 1 1 calc GR . . . .
H82B H 0.257016 0.910697 -0.009435 0.156 Uiso 1 1 calc GR . . . .
H82C H 0.306105 0.896846 0.043134 0.156 Uiso 1 1 calc GR . . . .
C83 C 0.22665(17) 0.8472(2) -0.0962(3) 0.0778(16) Uani 1 1 d . . . . .
C84 C 0.2023(2) 0.8147(3) -0.1007(3) 0.090(2) Uani 1 1 d . . . . .
H84 H 0.214577 0.793015 -0.065981 0.108 Uiso 1 1 calc R . . . .
C85 C 0.1578(2) 0.8105(3) -0.1559(3) 0.103(3) Uani 1 1 d . . . . .
H85 H 0.140549 0.787026 -0.158185 0.123 Uiso 1 1 calc R . . . .
C86 C 0.1416(3) 0.8428(3) -0.2058(3) 0.120(3) Uani 1 1 d . . . . .
H86 H 0.112540 0.841252 -0.243619 0.144 Uiso 1 1 calc R . . . .
C87 C 0.1669(2) 0.8770(3) -0.2012(3) 0.105(3) Uani 1 1 d . . . . .
H87 H 0.154879 0.899147 -0.235383 0.126 Uiso 1 1 calc R . . . .
C88 C 0.2095(2) 0.8796(2) -0.1479(3) 0.085(2) Uani 1 1 d . . . . .
H88 H 0.227097 0.902652 -0.145732 0.102 Uiso 1 1 calc R . . . .
C89 C 0.59948(12) 0.60811(17) 0.49886(17) 0.0459(10) Uani 1 1 d . . . . .
C90 C 0.64075(12) 0.60698(17) 0.55543(19) 0.0484(11) Uani 1 1 d . . . . .
H90 H 0.651605 0.632199 0.585319 0.058 Uiso 1 1 calc R . . . .
C91 C 0.66730(12) 0.56912(17) 0.57000(18) 0.0476(10) Uani 1 1 d . . . . .
H91 H 0.695716 0.568543 0.609849 0.057 Uiso 1 1 calc R . . . .
C92 C 0.65175(12) 0.53223(17) 0.52560(19) 0.0477(10) Uani 1 1 d . . . . .
C93 C 0.61002(12) 0.53334(17) 0.46949(18) 0.0475(10) Uani 1 1 d . . . . .
H93 H 0.599354 0.508312 0.439345 0.057 Uiso 1 1 calc R . . . .
C94 C 0.58315(12) 0.56941(16) 0.45543(18) 0.0464(10) Uani 1 1 d . . . . .
H94 H 0.554114 0.568515 0.417295 0.056 Uiso 1 1 calc R . . . .
C95 C 0.71448(12) 0.47997(18) 0.59048(19) 0.0510(11) Uani 1 1 d . . . . .
C96 C 0.77043(13) 0.4207(2) 0.6296(2) 0.0609(14) Uani 1 1 d . . . . .
C97 C 0.79901(15) 0.4352(2) 0.6948(2) 0.0706(16) Uani 1 1 d . . . . .
H97 H 0.791942 0.460184 0.709745 0.085 Uiso 1 1 calc R . . . .
C98 C 0.83700(16) 0.4132(3) 0.7363(2) 0.082(2) Uani 1 1 d . . . . .
H98 H 0.856155 0.423271 0.780463 0.098 Uiso 1 1 calc R . . . .
C99 C 0.84862(17) 0.3780(3) 0.7180(3) 0.0792(19) Uani 1 1 d . . . . .
H99 H 0.875666 0.363848 0.748506 0.095 Uiso 1 1 calc R . . . .
C100 C 0.82086(16) 0.3624(2) 0.6540(3) 0.0766(17) Uani 1 1 d . . . . .
H100 H 0.829187 0.337388 0.640999 0.092 Uiso 1 1 calc R . . . .
C101 C 0.78051(13) 0.3829(2) 0.6078(2) 0.0620(13) Uani 1 1 d . . . . .
C102 C 0.76186(12) 0.35166(16) 0.5067(2) 0.0514(11) Uani 1 1 d . . . . .
C103 C 0.73443(14) 0.32318(19) 0.3995(2) 0.0594(13) Uani 1 1 d . . . . .
H103 H 0.756323 0.343597 0.404898 0.071 Uiso 1 1 calc R . . . .
C104 C 0.69265(15) 0.3313(2) 0.3314(2) 0.0668(14) Uani 1 1 d . . . . .
H10B H 0.673812 0.304635 0.318431 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.697958 0.335028 0.300500 0.100 Uiso 1 1 calc GR . . . .
H10D H 0.679196 0.359622 0.331372 0.100 Uiso 1 1 calc GR . . . .
C105 C 0.74888(15) 0.2735(2) 0.4081(2) 0.0630(13) Uani 1 1 d . . . . .
C106 C 0.73223(18) 0.2396(3) 0.4220(3) 0.0890(17) Uani 1 1 d . . . . .
H106 H 0.712041 0.247390 0.427470 0.107 Uiso 1 1 calc R . . . .
C107 C 0.7452(2) 0.1934(2) 0.4283(4) 0.111(2) Uani 1 1 d . . . . .
H107 H 0.734421 0.170083 0.439592 0.134 Uiso 1 1 calc R . . . .
C108 C 0.77416(18) 0.1807(3) 0.4181(3) 0.0944(18) Uani 1 1 d . . . . .
H108 H 0.781501 0.149075 0.419167 0.113 Uiso 1 1 calc R . . . .
C109 C 0.79071(16) 0.2157(2) 0.4067(3) 0.0799(15) Uani 1 1 d . . . . .
H109 H 0.811503 0.208663 0.402294 0.096 Uiso 1 1 calc R . . . .
C110 C 0.77814(16) 0.2622(2) 0.4011(2) 0.0709(14) Uani 1 1 d . . . . .
H110 H 0.790148 0.285979 0.392445 0.085 Uiso 1 1 calc R . . . .
C111 C 0.58384(12) 0.68148(17) 0.52889(19) 0.0501(11) Uani 1 1 d . . . . .
C112 C 0.59268(17) 0.72667(19) 0.5224(2) 0.0697(13) Uani 1 1 d . . . . .
H112 H 0.591060 0.734114 0.486047 0.084 Uiso 1 1 calc R . . . .
C113 C 0.60372(16) 0.7611(2) 0.5668(2) 0.0702(13) Uani 1 1 d . . . . .
H113 H 0.611624 0.791162 0.562804 0.084 Uiso 1 1 calc R . . . .
C114 C 0.60316(13) 0.75133(17) 0.61757(19) 0.0519(10) Uani 1 1 d . . . . .
C115 C 0.59528(13) 0.70553(17) 0.62531(19) 0.0505(11) Uani 1 1 d . . . . .
H115 H 0.596563 0.697948 0.661340 0.061 Uiso 1 1 calc R . . . .
C116 C 0.58564(13) 0.67115(17) 0.58122(18) 0.0511(11) Uani 1 1 d . . . . .
H116 H 0.580238 0.640261 0.587066 0.061 Uiso 1 1 calc R . . . .
C117 C 0.60233(18) 0.8318(2) 0.6482(3) 0.0724(15) Uani 1 1 d . . . . .
C118 C 0.6079(2) 0.9058(2) 0.7006(3) 0.1243(17) Uani 1 1 d . . . . .
C119 C 0.6092(4) 0.9352(3) 0.6622(5) 0.249(3) Uani 1 1 d . . . . .
H119 H 0.617379 0.923297 0.638337 0.299 Uiso 1 1 calc R . . . .
C120 C 0.5993(4) 0.9809(3) 0.6562(5) 0.249(3) Uani 1 1 d . . . . .
H120 H 0.594017 1.000228 0.622742 0.299 Uiso 1 1 calc R . . . .
C121 C 0.5977(5) 0.9967(3) 0.7041(6) 0.304(3) Uani 1 1 d . . . . .
H121 H 0.598456 1.029472 0.709600 0.365 Uiso 1 1 calc R . . . .
C122 C 0.5952(5) 0.9710(3) 0.7425(6) 0.304(3) Uani 1 1 d . . . . .
H122 H 0.592145 0.984758 0.771787 0.365 Uiso 1 1 calc R . . . .
C123 C 0.5973(3) 0.9223(3) 0.7387(4) 0.255(2) Uani 1 1 d . . . . .
C124 C 0.5843(3) 0.9024(3) 0.8132(3) 0.140(3) Uani 1 1 d . . . . .
C125 C 0.57012(18) 0.8687(3) 0.8837(3) 0.0841(17) Uani 1 1 d . . . . .
H125 H 0.569758 0.902388 0.893065 0.101 Uiso 1 1 calc R . . . .
C126 C 0.59733(19) 0.8457(3) 0.9461(3) 0.098(2) Uani 1 1 d . . . . .
H12B H 0.599068 0.812470 0.939516 0.146 Uiso 1 1 calc GR . . . .
H12C H 0.585694 0.849445 0.968606 0.146 Uiso 1 1 calc GR . . . .
H12D H 0.625780 0.859486 0.972499 0.146 Uiso 1 1 calc GR . . . .
C127 C 0.52472(11) 0.85083(17) 0.8464(2) 0.129(3) Uani 1 1 d . . . . .
C128 C 0.50023(16) 0.8693(2) 0.8611(3) 0.204(5) Uani 1 1 d G . . . .
H128 H 0.508836 0.897276 0.885774 0.245 Uiso 1 1 calc R . . . .
C129 C 0.46315(17) 0.8470(3) 0.8397(4) 0.203(6) Uani 1 1 d G . . . .
H129 H 0.446409 0.859631 0.849666 0.244 Uiso 1 1 calc R . . . .
C130 C 0.45055(16) 0.8061(2) 0.8036(4) 0.153(4) Uani 1 1 d G . . . .
H130 H 0.425207 0.790821 0.788894 0.184 Uiso 1 1 calc R . . . .
C131 C 0.47504(18) 0.7876(2) 0.7889(3) 0.162(5) Uani 1 1 d G . . . .
H131 H 0.466432 0.759656 0.764228 0.194 Uiso 1 1 calc R . . . .
C132 C 0.51212(15) 0.80995(18) 0.8103(3) 0.122(3) Uani 1 1 d G . . . .
H132 H 0.528859 0.797301 0.800335 0.146 Uiso 1 1 calc R . . . .
C136 C 0.5707(3) 0.6237(4) 0.1957(4) 0.1282(12) Uani 1 1 d D U . . .
H13A H 0.547162 0.639683 0.190314 0.154 Uiso 1 1 calc R . . . .
H13B H 0.571074 0.637036 0.161736 0.154 Uiso 1 1 calc R . . . .
C137 C 0.6104(5) 0.6430(7) 0.2591(7) 0.257(2) Uani 1 1 d D U . . .
H13C H 0.610999 0.676934 0.255657 0.386 Uiso 1 1 calc GR . . . .
H13D H 0.635513 0.629371 0.267690 0.386 Uiso 1 1 calc GR . . . .
H13E H 0.610343 0.635211 0.294956 0.386 Uiso 1 1 calc GR . . . .
C139 C 0.5619(3) 0.5494(5) 0.2323(5) 0.1599(12) Uani 1 1 d D U . . .
H13F H 0.560917 0.515452 0.224750 0.192 Uiso 1 1 calc R . . . .
H13G H 0.589686 0.556994 0.274875 0.192 Uiso 1 1 calc R . . . .
C140 C 0.5239(3) 0.5642(4) 0.2324(4) 0.1409(12) Uani 1 1 d D U . . .
H14L H 0.519994 0.598380 0.228935 0.169 Uiso 1 1 calc R . . . .
H14M H 0.496820 0.549264 0.195771 0.169 Uiso 1 1 calc R . . . .
C141 C 0.5384(3) 0.5465(4) 0.2984(4) 0.126(2) Uani 1 1 d D U . . .
H14N H 0.535478 0.512503 0.296854 0.189 Uiso 1 1 calc GR . . . .
H14O H 0.520762 0.560602 0.307402 0.189 Uiso 1 1 calc GR . . . .
H14P H 0.568159 0.555037 0.332968 0.189 Uiso 1 1 calc GR . . . .
C142 C 0.5112(4) 0.5752(5) 0.1182(6) 0.1908(11) Uani 1 1 d D U . . .
H14Q H 0.506121 0.595838 0.084005 0.229 Uiso 1 1 calc R . . . .
H14R H 0.495248 0.588569 0.131250 0.229 Uiso 1 1 calc R . . . .
C143 C 0.4898(4) 0.5255(5) 0.0843(6) 0.1908(11) Uani 1 1 d D U . . .
H14S H 0.459804 0.530051 0.046354 0.286 Uiso 1 1 calc GR . . . .
H14T H 0.492001 0.504936 0.115802 0.286 Uiso 1 1 calc GR . . . .
H14U H 0.504587 0.511325 0.070202 0.286 Uiso 1 1 calc GR . . . .
C145 C 0.2538(2) 0.7952(2) 0.6750(2) 0.0885(18) Uani 1 1 d D . . . .
H14A H 0.273983 0.818595 0.681341 0.106 Uiso 1 1 calc R . . . .
H14B H 0.224921 0.804835 0.636189 0.106 Uiso 1 1 calc R . . . .
C146 C 0.2638(2) 0.7478(3) 0.6605(3) 0.111(2) Uani 1 1 d D . . . .
H14C H 0.293165 0.738155 0.697518 0.133 Uiso 1 1 calc R . . . .
H14D H 0.243976 0.723755 0.653623 0.133 Uiso 1 1 calc R . . . .
C147 C 0.25882(19) 0.7537(2) 0.5985(3) 0.0852(18) Uani 1 1 d D . . . .
H14E H 0.248727 0.785228 0.581144 0.128 Uiso 1 1 calc GR . . . .
H14F H 0.238232 0.730885 0.565671 0.128 Uiso 1 1 calc GR . . . .
H14G H 0.286311 0.748623 0.609012 0.128 Uiso 1 1 calc GR . . . .
C148 C 0.29773(19) 0.7765(2) 0.7949(3) 0.091(2) Uani 1 1 d D . . . .
H14H H 0.298343 0.742451 0.789321 0.109 Uiso 1 1 calc R . . . .
H14I H 0.298458 0.781327 0.832525 0.109 Uiso 1 1 calc R . . . .
C149 C 0.3381(2) 0.7988(3) 0.8108(3) 0.104(3) Uani 1 1 d D . . . .
H14J H 0.339346 0.791959 0.775564 0.125 Uiso 1 1 calc R . . . .
H14K H 0.337592 0.833047 0.814908 0.125 Uiso 1 1 calc R . . . .
C150 C 0.3766(2) 0.7776(3) 0.8757(3) 0.110(3) Uani 1 1 d D . . . .
H15B H 0.369695 0.772609 0.904471 0.166 Uiso 1 1 calc GR . . . .
H15C H 0.400856 0.798856 0.896809 0.166 Uiso 1 1 calc GR . . . .
H15D H 0.383910 0.747678 0.867238 0.166 Uiso 1 1 calc GR . . . .
C151 C 0.25305(16) 0.8474(2) 0.7477(2) 0.0668(15) Uani 1 1 d D . . . .
H15E H 0.258067 0.848594 0.789390 0.080 Uiso 1 1 calc R . . . .
H15F H 0.275927 0.865388 0.753601 0.080 Uiso 1 1 calc R . . . .
C152 C 0.21039(18) 0.8706(2) 0.6944(3) 0.0782(18) Uani 1 1 d D . . . .
H15G H 0.205425 0.871472 0.652747 0.094 Uiso 1 1 calc R . . . .
H15H H 0.186934 0.853054 0.687369 0.094 Uiso 1 1 calc R . . . .
C153 C 0.21235(16) 0.9196(2) 0.7172(2) 0.0676(15) Uani 1 1 d D . . . .
H15I H 0.214562 0.918318 0.756163 0.101 Uiso 1 1 calc GR . . . .
H15J H 0.186537 0.936582 0.682488 0.101 Uiso 1 1 calc GR . . . .
H15K H 0.237226 0.935719 0.727858 0.101 Uiso 1 1 calc GR . . . .
C154 C 0.22023(18) 0.7676(2) 0.7193(2) 0.0802(18) Uani 1 1 d D . . . .
H15L H 0.224843 0.734823 0.713491 0.096 Uiso 1 1 calc R . . . .
H15M H 0.193477 0.778101 0.677189 0.096 Uiso 1 1 calc R . . . .
C155 C 0.2139(2) 0.7683(3) 0.7699(3) 0.098(2) Uani 1 1 d D . . . .
H15N H 0.209789 0.800728 0.777566 0.118 Uiso 1 1 calc R . . . .
H15O H 0.239318 0.755446 0.811808 0.118 Uiso 1 1 calc R . . . .
C156 C 0.1742(2) 0.7385(3) 0.7449(3) 0.118(3) Uani 1 1 d D . . . .
H15P H 0.149611 0.749357 0.701474 0.177 Uiso 1 1 calc GR . . . .
H15Q H 0.168206 0.741730 0.775140 0.177 Uiso 1 1 calc GR . . . .
H15R H 0.179688 0.705699 0.742495 0.177 Uiso 1 1 calc GR . . . .
C157 C 0.2912(3) 0.5559(4) -0.0244(4) 0.176(3) Uani 1 1 d D . . . .
H15S H 0.259771 0.555655 -0.053525 0.211 Uiso 1 1 calc R . . . .
H15T H 0.301227 0.523907 -0.007446 0.211 Uiso 1 1 calc R . . . .
C158 C 0.3051(4) 0.5698(4) -0.0653(4) 0.284(4) Uani 1 1 d D . . . .
H15U H 0.289231 0.597705 -0.092182 0.341 Uiso 1 1 calc R . . . .
H15V H 0.335848 0.577252 -0.035841 0.341 Uiso 1 1 calc R . . . .
C159 C 0.2961(6) 0.5298(5) -0.1082(7) 0.336(7) Uani 1 1 d D . . . .
H15W H 0.267358 0.518180 -0.129851 0.504 Uiso 1 1 calc GR . . . .
H15X H 0.316729 0.504941 -0.081746 0.504 Uiso 1 1 calc GR . . . .
H15Y H 0.298222 0.540066 -0.141197 0.504 Uiso 1 1 calc GR . . . .
C160 C 0.3520(2) 0.5843(4) 0.0725(3) 0.130(2) Uani 1 1 d D . . . .
H16D H 0.361358 0.597484 0.049092 0.156 Uiso 1 1 calc R . . . .
H16E H 0.359743 0.550819 0.080018 0.156 Uiso 1 1 calc R . . . .
C161 C 0.3752(3) 0.6063(3) 0.1338(5) 0.144(4) Uani 1 1 d D . . . .
H16F H 0.361260 0.599718 0.152776 0.172 Uiso 1 1 calc R . . . .
H16G H 0.374215 0.640423 0.127388 0.172 Uiso 1 1 calc R . . . .
C162 C 0.4255(3) 0.5896(5) 0.1863(4) 0.186(4) Uani 1 1 d D . . . .
H16H H 0.428601 0.558955 0.173517 0.279 Uiso 1 1 calc GR . . . .
H16I H 0.434223 0.587715 0.230189 0.279 Uiso 1 1 calc GR . . . .
H16J H 0.443395 0.612272 0.186216 0.279 Uiso 1 1 calc GR . . . .
C163 C 0.2951(3) 0.6365(3) 0.0121(4) 0.117(3) Uani 1 1 d D . . . .
H16K H 0.310988 0.650129 -0.000929 0.141 Uiso 1 1 calc R . . . .
H16L H 0.301871 0.654690 0.049362 0.141 Uiso 1 1 calc R . . . .
C164 C 0.2479(3) 0.6385(3) -0.0445(5) 0.146(3) Uani 1 1 d D . . . .
H16M H 0.232157 0.625556 -0.030923 0.175 Uiso 1 1 calc R . . . .
H16N H 0.241184 0.619350 -0.081090 0.175 Uiso 1 1 calc R . . . .
C165 C 0.2342(3) 0.6895(3) -0.0672(4) 0.124(3) Uani 1 1 d D . . . .
H16O H 0.239379 0.707958 -0.031695 0.186 Uiso 1 1 calc GR . . . .
H16P H 0.203830 0.690431 -0.105195 0.186 Uiso 1 1 calc GR . . . .
H16Q H 0.250544 0.702533 -0.079209 0.186 Uiso 1 1 calc GR . . . .
C166 C 0.2889(3) 0.5710(3) 0.0633(4) 0.164(3) Uani 1 1 d D . . . .
H16R H 0.297280 0.593530 0.097889 0.196 Uiso 1 1 calc R . . . .
H16S H 0.257551 0.572019 0.029844 0.196 Uiso 1 1 calc R . . . .
C167 C 0.3016(3) 0.5229(3) 0.0929(5) 0.170(4) Uani 1 1 d D . . . .
H16T H 0.332746 0.520816 0.127708 0.204 Uiso 1 1 calc R . . . .
H16U H 0.292506 0.499155 0.059199 0.204 Uiso 1 1 calc R . . . .
C168 C 0.2793(3) 0.5152(3) 0.1210(4) 0.131(3) Uani 1 1 d D . . . .
H16V H 0.282113 0.543232 0.144557 0.196 Uiso 1 1 calc GR . . . .
H16W H 0.292280 0.488692 0.151134 0.196 Uiso 1 1 calc GR . . . .
H16X H 0.249171 0.508767 0.085480 0.196 Uiso 1 1 calc GR . . . .
C169 C 0.3536(3) 0.2177(4) 0.8057(5) 0.188(4) Uani 1 1 d D . . . .
H16Y H 0.344475 0.245892 0.778187 0.226 Uiso 1 1 calc R . . . .
H H 0.384659 0.220914 0.841155 0.226 Uiso 1 1 calc R . . . .
C170 C 0.3482(4) 0.1794(4) 0.7660(5) 0.202(6) Uani 1 1 d D . . . .
H17A H 0.317425 0.172460 0.734429 0.243 Uiso 1 1 calc R . . . .
H17B H 0.362084 0.151910 0.795034 0.243 Uiso 1 1 calc R . . . .
C171 C 0.3639(3) 0.1823(4) 0.7270(4) 0.171(3) Uani 1 1 d D . . . .
H17C H 0.362100 0.214610 0.713464 0.256 Uiso 1 1 calc GR . . . .
H17D H 0.346271 0.162396 0.688235 0.256 Uiso 1 1 calc GR . . . .
H17E H 0.393514 0.171778 0.754306 0.256 Uiso 1 1 calc GR . . . .
C172 C 0.3399(3) 0.1773(3) 0.8751(5) 0.161(4) Uani 1 1 d D . . . .
H17F H 0.327243 0.181996 0.896469 0.193 Uiso 1 1 calc R . . . .
H17G H 0.323184 0.152541 0.841954 0.193 Uiso 1 1 calc R . . . .
C173 C 0.3835(4) 0.1595(5) 0.9251(7) 0.250(6) Uani 1 1 d D . . . .
H17H H 0.399503 0.179790 0.964129 0.300 Uiso 1 1 calc R . . . .
H17I H 0.398770 0.158268 0.907512 0.300 Uiso 1 1 calc R . . . .
C174 C 0.3785(4) 0.1093(5) 0.9428(7) 0.308(6) Uani 1 1 d D . . . .
H17J H 0.350339 0.106191 0.930406 0.462 Uiso 1 1 calc GR . . . .
H17K H 0.400358 0.104310 0.989928 0.462 Uiso 1 1 calc GR . . . .
H17L H 0.381821 0.086196 0.919208 0.462 Uiso 1 1 calc GR . . . .
C175 C 0.3561(3) 0.2646(3) 0.8885(5) 0.150(4) Uani 1 1 d D . . . .
H17M H 0.345066 0.266813 0.912381 0.181 Uiso 1 1 calc R . . . .
H17N H 0.386878 0.257644 0.920933 0.181 Uiso 1 1 calc R . . . .
C176 C 0.3510(3) 0.3108(4) 0.8588(5) 0.148(4) Uani 1 1 d D . . . .
H17O H 0.320937 0.320947 0.829420 0.178 Uiso 1 1 calc R . . . .
H17P H 0.361736 0.310447 0.834356 0.178 Uiso 1 1 calc R . . . .
C177 C 0.3781(3) 0.3414(4) 0.9190(5) 0.161(5) Uani 1 1 d D . . . .
H17Q H 0.370951 0.335435 0.947329 0.242 Uiso 1 1 calc GR . . . .
H17R H 0.372728 0.374222 0.905859 0.242 Uiso 1 1 calc GR . . . .
H17S H 0.408179 0.334321 0.942840 0.242 Uiso 1 1 calc GR . . . .
C178 C 0.2852(3) 0.2319(5) 0.7815(4) 0.244(3) Uani 1 1 d D . . . .
H17T H 0.282363 0.259727 0.756965 0.293 Uiso 1 1 calc R . . . .
H17U H 0.272282 0.205053 0.751044 0.293 Uiso 1 1 calc R . . . .
C179 C 0.2645(3) 0.2393(5) 0.8062(4) 0.244(3) Uani 1 1 d D . . . .
H17V H 0.275101 0.268045 0.832824 0.293 Uiso 1 1 calc R . . . .
H17W H 0.269390 0.212747 0.834123 0.293 Uiso 1 1 calc R . . . .
C180 C 0.2143(2) 0.2441(4) 0.7441(3) 0.124(3) Uani 1 1 d D . . . .
H18B H 0.209301 0.273438 0.721234 0.186 Uiso 1 1 calc GR . . . .
H18C H 0.197894 0.243899 0.759309 0.186 Uiso 1 1 calc GR . . . .
H18D H 0.205438 0.217926 0.714170 0.186 Uiso 1 1 calc GR . . . .
C181 C 0.9615(3) 0.3476(5) 0.6384(6) 0.187(4) Uani 1 1 d D . . . .
H18E H 0.970749 0.334084 0.679946 0.225 Uiso 1 1 calc R . . . .
H18F H 0.977629 0.376842 0.649127 0.225 Uiso 1 1 calc R . . . .
C182 C 0.9732(3) 0.3135(5) 0.6076(6) 0.187(4) Uani 1 1 d D . . . .
H18G H 0.961965 0.282086 0.604275 0.225 Uiso 1 1 calc R . . . .
H18H H 0.960770 0.324051 0.563146 0.225 Uiso 1 1 calc R . . . .
C183 C 1.0211(2) 0.3119(4) 0.6505(7) 0.216(6) Uani 1 1 d D . . . .
H18I H 1.031349 0.340750 0.645107 0.323 Uiso 1 1 calc GR . . . .
H18J H 1.029508 0.285239 0.638085 0.323 Uiso 1 1 calc GR . . . .
H18K H 1.033363 0.308702 0.696303 0.323 Uiso 1 1 calc GR . . . .
C184 C 0.8866(2) 0.3178(3) 0.5679(4) 0.122(3) Uani 1 1 d D . . . .
H18L H 0.856713 0.328419 0.540924 0.146 Uiso 1 1 calc R . . . .
H18M H 0.890015 0.301972 0.538424 0.146 Uiso 1 1 calc R . . . .
C185 C 0.8940(3) 0.2834(3) 0.6154(5) 0.145(4) Uani 1 1 d D . . . .
H18N H 0.893821 0.299399 0.648156 0.174 Uiso 1 1 calc R . . . .
H18O H 0.922428 0.269202 0.638540 0.174 Uiso 1 1 calc R . . . .
C186 C 0.8607(2) 0.2454(3) 0.5826(4) 0.117(3) Uani 1 1 d D . . . .
H18P H 0.832404 0.259544 0.552760 0.175 Uiso 1 1 calc GR . . . .
H18Q H 0.862902 0.227253 0.615888 0.175 Uiso 1 1 calc GR . . . .
H18R H 0.865169 0.224937 0.558000 0.175 Uiso 1 1 calc GR . . . .
C187 C 0.9052(4) 0.3868(5) 0.6370(5) 0.225(6) Uani 1 1 d D . . . .
H18S H 0.874066 0.390220 0.610395 0.271 Uiso 1 1 calc R . . . .
H18T H 0.915889 0.368589 0.676419 0.271 Uiso 1 1 calc R . . . .
C188 C 0.9251(5) 0.4337(5) 0.6570(7) 0.470(5) Uani 1 1 d D . . . .
H18U H 0.917441 0.451739 0.619031 0.565 Uiso 1 1 calc R . . . .
H18V H 0.956431 0.431492 0.690075 0.565 Uiso 1 1 calc R . . . .
C189 C 0.9062(5) 0.4552(6) 0.6855(7) 0.470(5) Uani 1 1 d D . . . .
H18W H 0.875896 0.461352 0.650342 0.706 Uiso 1 1 calc GR . . . .
H18X H 0.920805 0.484504 0.707403 0.706 Uiso 1 1 calc GR . . . .
H18Y H 0.909541 0.433638 0.717107 0.706 Uiso 1 1 calc GR . . . .
C190 C 0.9014(2) 0.3873(3) 0.5386(3) 0.109(2) Uani 1 1 d D . . . .
H19B H 0.903945 0.366969 0.511176 0.131 Uiso 1 1 calc R . . . .
H19C H 0.922213 0.412874 0.554747 0.131 Uiso 1 1 calc R . . . .
C191 C 0.8567(4) 0.4093(5) 0.4935(7) 0.239(7) Uani 1 1 d D . . . .
H19D H 0.835259 0.384741 0.466391 0.287 Uiso 1 1 calc R . . . .
H19E H 0.850465 0.423797 0.520444 0.287 Uiso 1 1 calc R . . . .
C192 C 0.8537(4) 0.4459(6) 0.4497(7) 0.239(7) Uani 1 1 d D . . . .
H19F H 0.881684 0.460104 0.472049 0.359 Uiso 1 1 calc GR . . . .
H19G H 0.833297 0.469882 0.439720 0.359 Uiso 1 1 calc GR . . . .
H19H H 0.844297 0.431224 0.409109 0.359 Uiso 1 1 calc GR . . . .
C193 C 0.7782(3) 0.5577(3) 0.5998(5) 0.156(4) Uani 1 1 d . . . . .
H19I H 0.784002 0.563029 0.641215 0.235 Uiso 1 1 calc GR . . . .
H19J H 0.770559 0.524939 0.587044 0.235 Uiso 1 1 calc GR . . . .
H19K H 0.754647 0.577642 0.565881 0.235 Uiso 1 1 calc GR . . . .
C194 C 0.8142(4) 0.5682(4) 0.6070(5) 0.164(5) Uani 1 1 d . . . . .
N1 N 0.42431(9) 0.49904(13) 0.36202(14) 0.0440(8) Uani 1 1 d . . . . .
N2 N 0.38489(11) 0.36144(15) 0.46852(16) 0.0559(10) Uani 1 1 d . . . . .
H2A H 0.383013 0.372613 0.497438 0.067 Uiso 1 1 calc R . . . .
N3 N 0.36674(12) 0.29439(16) 0.48979(18) 0.0635(11) Uani 1 1 d . . . . .
H3A H 0.363656 0.313605 0.512310 0.076 Uiso 1 1 calc R . . . .
N4 N 0.37062(13) 0.26260(19) 0.59289(18) 0.0726(13) Uani 1 1 d . . . . .
H4 H 0.356792 0.289178 0.581352 0.087 Uiso 1 1 calc R . . . .
N5 N 0.40692(13) 0.2862(2) 0.69754(19) 0.0798(15) Uani 1 1 d . . . . .
H5A H 0.391993 0.312028 0.681155 0.096 Uiso 1 1 calc R . . . .
N6 N 0.52224(11) 0.42925(19) 0.29893(16) 0.0657(13) Uani 1 1 d . . . . .
H6A H 0.543704 0.411643 0.329362 0.079 Uiso 1 1 calc R . . . .
N7 N 0.55075(11) 0.4212(2) 0.24829(17) 0.0777(15) Uani 1 1 d . . . . .
H7 H 0.572368 0.408764 0.285609 0.093 Uiso 1 1 calc R . . . .
N8 N 0.62729(13) 0.43642(19) 0.27910(19) 0.0716(14) Uani 1 1 d . . . . .
H8 H 0.626691 0.420611 0.306880 0.086 Uiso 1 1 calc R . . . .
N9 N 0.69319(12) 0.45943(16) 0.37094(18) 0.0609(11) Uani 1 1 d . . . . .
H9A H 0.690915 0.437735 0.391953 0.073 Uiso 1 1 calc R . . . .
N10 N 0.32689(11) 0.65564(15) 0.21193(17) 0.0554(10) Uani 1 1 d . . . . .
H10A H 0.340352 0.681258 0.216374 0.067 Uiso 1 1 calc R . . . .
N11 N 0.26910(13) 0.68919(18) 0.11686(19) 0.0674(13) Uani 1 1 d . . . . .
H11A H 0.287649 0.709214 0.122974 0.081 Uiso 1 1 calc R . . . .
N12 N 0.23960(15) 0.77839(18) 0.0730(2) 0.0745(14) Uani 1 1 d . . . . .
H12A H 0.265519 0.775414 0.086415 0.089 Uiso 1 1 calc R . . . .
N13 N 0.26151(16) 0.85047(19) 0.1235(2) 0.0877(15) Uani 1 1 d . . . . .
H13 H 0.287496 0.843374 0.139477 0.105 Uiso 1 1 calc R . . . .
N14 N 0.57212(10) 0.64689(14) 0.48105(15) 0.0488(9) Uani 1 1 d . . . . .
N15 N 0.45725(11) 0.71316(15) 0.22175(16) 0.0545(10) Uani 1 1 d . . . . .
H15A H 0.440233 0.735368 0.215784 0.065 Uiso 1 1 calc R . . . .
N16 N 0.41402(12) 0.71458(18) 0.11128(17) 0.0633(12) Uani 1 1 d . . . . .
H16 H 0.400851 0.736645 0.115257 0.076 Uiso 1 1 calc R . . . .
N17 N 0.33297(12) 0.74513(16) 0.01018(18) 0.0618(11) Uani 1 1 d . . . . .
H17 H 0.334233 0.738894 0.043809 0.074 Uiso 1 1 calc R . . . .
N18 N 0.29408(13) 0.80996(17) -0.0042(2) 0.0695(12) Uani 1 1 d . . . . .
H18A H 0.296720 0.799960 0.029492 0.083 Uiso 1 1 calc R . . . .
N19 N 0.67673(10) 0.49462(14) 0.53422(16) 0.0493(9) Uani 1 1 d . . . . .
H19A H 0.666780 0.478469 0.498910 0.059 Uiso 1 1 calc R . . . .
N20 N 0.73010(10) 0.44189(15) 0.58125(16) 0.0537(10) Uani 1 1 d . . . . .
H20A H 0.713902 0.429294 0.542064 0.064 Uiso 1 1 calc R . . . .
N21 N 0.75212(9) 0.36690(15) 0.54435(16) 0.0513(9) Uani 1 1 d . . . . .
H21A H 0.725130 0.366505 0.526477 0.062 Uiso 1 1 calc R . . . .
N22 N 0.72938(11) 0.33817(16) 0.44605(18) 0.0625(11) Uani 1 1 d . . . . .
H22A H 0.703684 0.338425 0.433889 0.075 Uiso 1 1 calc R . . . .
N23 N 0.61183(12) 0.78461(14) 0.66310(18) 0.0587(10) Uani 1 1 d . . . . .
H23 H 0.623855 0.775341 0.703056 0.070 Uiso 1 1 calc R . . . .
N24 N 0.61459(13) 0.85571(17) 0.7013(2) 0.0771(12) Uani 1 1 d . . . . .
H24A H 0.627207 0.840463 0.738243 0.093 Uiso 1 1 calc R . . . .
N25 N 0.6020(2) 0.8923(2) 0.7857(3) 0.1466(18) Uani 1 1 d . . . . .
H25A H 0.616877 0.866539 0.797097 0.176 Uiso 1 1 calc R . . . .
N26 N 0.5877(2) 0.8667(2) 0.8512(3) 0.1259(19) Uani 1 1 d . . . . .
H26 H 0.601472 0.841289 0.855662 0.151 Uiso 1 1 calc R . . . .
N27 N 0.5556(3) 0.5782(4) 0.1739(4) 0.1692(12) Uani 1 1 d D U . . .
N28 N 0.25593(14) 0.79637(17) 0.7332(2) 0.0703(13) Uani 1 1 d D . . . .
N29 N 0.3076(2) 0.5876(2) 0.0315(3) 0.129(2) Uani 1 1 d D . . . .
N30 N 0.33346(18) 0.2218(3) 0.8393(3) 0.104(2) Uani 1 1 d D . . . .
N31 N 0.91474(19) 0.3595(2) 0.5964(3) 0.111(2) Uani 1 1 d D . . . .
N32 N 0.8488(5) 0.5839(5) 0.6181(7) 0.300(7) Uani 1 1 d . . . . .
O1 O 0.38229(13) 0.29440(14) 0.42087(16) 0.0804(11) Uani 1 1 d . . . . .
O2 O 0.42052(13) 0.21430(19) 0.67837(19) 0.0922(14) Uani 1 1 d . . . . .
O3 O 0.48621(10) 0.4577(2) 0.19507(15) 0.0916(15) Uani 1 1 d . . . . .
O4 O 0.66622(12) 0.48779(16) 0.27073(16) 0.0814(11) Uani 1 1 d . . . . .
O5 O 0.26063(11) 0.62645(15) 0.16123(17) 0.0724(11) Uani 1 1 d . . . . .
O6 O 0.19129(14) 0.8266(2) 0.0647(2) 0.1208(16) Uani 1 1 d . . . . .
O7 O 0.47752(9) 0.67414(14) 0.17030(14) 0.0683(10) Uani 1 1 d . . . . .
O8 O 0.30729(11) 0.79539(15) -0.07489(15) 0.0695(11) Uani 1 1 d . . . . .
O9 O 0.73192(11) 0.49911(14) 0.64446(15) 0.0663(10) Uani 1 1 d . . . . .
O10 O 0.79917(9) 0.35296(14) 0.52551(15) 0.0667(9) Uani 1 1 d . . . . .
O11 O 0.58711(16) 0.84769(16) 0.5958(2) 0.1111(13) Uani 1 1 d . . . . .
O12 O 0.5599(2) 0.9339(2) 0.7984(3) 0.214(2) Uani 1 1 d . . . . .
O13 O 0.66770(9) 0.43485(13) 0.44417(13) 0.0576(9) Uani 1 1 d . . . . .
O14 O 0.62068(9) 0.37716(15) 0.35157(13) 0.0640(10) Uani 1 1 d . . . . .
O15 O 0.66543(9) 0.34928(13) 0.46723(14) 0.0594(9) Uani 1 1 d . . . . .
O16 O 0.60169(8) 0.40087(14) 0.42221(12) 0.0588(9) Uani 1 1 d . . . . .
O17 O 0.65527(11) 0.81937(13) 0.82154(16) 0.0813(10) Uani 1 1 d . . . . .
O18 O 0.63047(9) 0.73797(11) 0.77437(13) 0.0525(8) Uani 1 1 d . . . . .
O19 O 0.68366(10) 0.74895(14) 0.89635(16) 0.0682(10) Uani 1 1 d . . . . .
O20 O 0.60869(10) 0.77543(13) 0.83588(14) 0.0628(9) Uani 1 1 d . . . . .
O22 O 0.2299(3) 0.5395(5) 0.2116(5) 0.286(5) Uani 0.9438 1 d . . P A 1
P1 P 0.63818(3) 0.39103(5) 0.42117(5) 0.0534(3) Uani 1 1 d . . . . .
P2 P 0.64429(4) 0.76983(5) 0.83109(5) 0.0605(3) Uani 1 1 d . . . . .
C133 C 0.5912(4) 0.5535(6) 0.1806(6) 0.2095(11) Uani 1 1 d D U . . .
C134 C 0.5979(4) 0.5778(6) 0.1337(6) 0.2095(11) Uani 1 1 d D U . B -2
H13H H 0.570357 0.581482 0.090022 0.314 Uiso 1 1 calc GR . . B -2
H13I H 0.616498 0.558411 0.131152 0.314 Uiso 1 1 calc GR . . B -2
H13J H 0.610940 0.608512 0.151299 0.314 Uiso 1 1 calc GR . . 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 1.391(7) . ?
C1 C6 1.401(6) . ?
C1 N1 1.436(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(7) . ?
C4 C5 1.405(7) . ?
C4 N2 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(6) . ?
C6 H6 0.9500 . ?
C7 N2 1.371(7) . ?
C7 N3 1.369(7) . ?
C7 O1 1.205(7) . ?
C8 C9 1.434(9) . ?
C8 C13 1.382(8) . ?
C8 N3 1.404(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.347(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(9) . ?
C13 N4 1.425(8) . ?
C14 N4 1.383(6) . ?
C14 N5 1.328(9) . ?
C14 O2 1.250(8) . ?
C15 H15 1.0000 . ?
C15 C16 1.556(10) . ?
C15 C17 1.515(9) . ?
C15 N5 1.481(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.402(9) . ?
C17 C22 1.368(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.426(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.245(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.433(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(5) . ?
C23 C28 1.372(6) . ?
C23 N1 1.429(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(6) . ?
C26 C27 1.376(5) . ?
C26 N6 1.396(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.401(7) . ?
C28 H28 0.9500 . ?
C29 N6 1.375(7) . ?
C29 N7 1.374(6) . ?
C29 O3 1.232(6) . ?
C30 C31 1.405(8) . ?
C30 C35 1.403(9) . ?
C30 N7 1.423(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.365(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.354(9) . ?
C35 N8 1.393(6) . ?
C36 N8 1.366(7) . ?
C36 N9 1.382(6) . ?
C36 O4 1.219(7) . ?
C37 H37 1.0000 . ?
C37 C38 1.543(7) . ?
C37 C39 1.548(9) . ?
C37 N9 1.442(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.398(10) . ?
C39 C44 1.301(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.293(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.313(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.519(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(6) . ?
C45 C50 1.398(6) . ?
C45 N1 1.408(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.419(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(7) . ?
C48 C49 1.347(6) . ?
C48 N10 1.432(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.398(6) . ?
C50 H50 0.9500 . ?
C51 N10 1.372(5) . ?
C51 N11 1.408(7) . ?
C51 O5 1.197(6) . ?
C52 C53 1.406(10) . ?
C52 C57 1.440(9) . ?
C52 N11 1.394(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.400(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.329(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.430(8) . ?
C57 N12 1.382(9) . ?
C58 N12 1.402(8) . ?
C58 N13 1.343(8) . ?
C58 O6 1.272(7) . ?
C59 H59 1.0000 . ?
C59 C60 1.552(11) . ?
C59 C61 1.504(11) . ?
C59 N13 1.458(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.360(11) . ?
C61 C66 1.378(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.407(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.437(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.250(15) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(6) . ?
C67 C72 1.372(7) . ?
C67 N14 1.440(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.413(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(7) . ?
C70 C71 1.402(6) . ?
C70 N15 1.401(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.422(6) . ?
C72 H72 0.9500 . ?
C73 N15 1.382(6) . ?
C73 N16 1.376(5) . ?
C73 O7 1.219(6) . ?
C74 C75 1.415(9) . ?
C74 C79 1.434(6) . ?
C74 N16 1.407(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.354(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.350(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.395(7) . ?
C79 N17 1.390(8) . ?
C80 N17 1.397(7) . ?
C80 N18 1.377(8) . ?
C80 O8 1.219(7) . ?
C81 H81 1.0000 . ?
C81 C82 1.513(10) . ?
C81 C83 1.505(7) . ?
C81 N18 1.427(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.312(10) . ?
C83 C88 1.420(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.439(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.391(11) . ?
C86 H86 0.9500 . ?
C86 C87 1.373(13) . ?
C87 H87 0.9500 . ?
C87 C88 1.379(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.369(5) . ?
C89 C94 1.425(6) . ?
C89 N14 1.428(6) . ?
C90 H90 0.9500 . ?
C90 C91 1.404(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.401(6) . ?
C92 C93 1.375(5) . ?
C92 N19 1.400(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.376(6) . ?
C94 H94 0.9500 . ?
C95 N19 1.361(5) . ?
C95 N20 1.365(6) . ?
C95 O9 1.251(5) . ?
C96 C97 1.399(7) . ?
C96 C101 1.410(8) . ?
C96 N20 1.427(5) . ?
C97 H97 0.9500 . ?
C97 C98 1.358(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.331(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.385(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.411(6) . ?
C101 N21 1.381(6) . ?
C102 N21 1.363(6) . ?
C102 N22 1.335(5) . ?
C102 O10 1.266(5) . ?
C103 H103 1.0000 . ?
C103 C104 1.518(6) . ?
C103 C105 1.503(7) . ?
C103 N22 1.444(7) . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C105 C106 1.367(9) . ?
C105 C110 1.360(8) . ?
C106 H106 0.9500 . ?
C106 C107 1.398(10) . ?
C107 H107 0.9500 . ?
C107 C108 1.421(10) . ?
C108 H108 0.9500 . ?
C108 C109 1.349(10) . ?
C109 H109 0.9500 . ?
C109 C110 1.405(8) . ?
C110 H110 0.9500 . ?
C111 C112 1.386(7) . ?
C111 C116 1.377(7) . ?
C111 N14 1.434(6) . ?
C112 H112 0.9500 . ?
C112 C113 1.375(7) . ?
C113 H113 0.9500 . ?
C113 C114 1.394(7) . ?
C114 C115 1.400(7) . ?
C114 N23 1.398(6) . ?
C115 H115 0.9500 . ?
C115 C116 1.383(6) . ?
C116 H116 0.9500 . ?
C117 N23 1.394(7) . ?
C117 N24 1.347(7) . ?
C117 O11 1.196(7) . ?
C118 C119 1.351(12) . ?
C118 C123 1.412(11) . ?
C118 N24 1.460(8) . ?
C119 H119 0.9500 . ?
C119 C120 1.350(14) . ?
C120 H120 0.9500 . ?
C120 C121 1.391(17) . ?
C121 H121 0.9500 . ?
C121 C122 1.314(16) . ?
C122 H122 0.9500 . ?
C122 C123 1.409(12) . ?
C123 N25 1.426(10) . ?
C124 N25 1.348(12) . ?
C124 N26 1.381(11) . ?
C124 O12 1.209(10) . ?
C125 H125 1.0000 . ?
C125 C126 1.438(9) . ?
C125 C127 1.531(7) . ?
C125 N26 1.437(9) . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C127 C128 1.3900 . ?
C127 C132 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 H132 0.9500 . ?
C136 H13A 0.9900 . ?
C136 H13B 0.9900 . ?
C136 C137 1.515(15) . ?
C136 N27 1.400(12) . ?
C137 H13C 0.9800 . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C139 H13F 0.9900 . ?
C139 H13G 0.9900 . ?
C139 C140 1.612(14) . ?
C139 N27 1.629(13) . ?
C140 H14L 0.9900 . ?
C140 H14M 0.9900 . ?
C140 C141 1.535(12) . ?
C141 H14N 0.9800 . ?
C141 H14O 0.9800 . ?
C141 H14P 0.9800 . ?
C142 H14Q 0.9900 . ?
C142 H14R 0.9900 . ?
C142 C143 1.614(15) . ?
C142 N27 1.439(12) . ?
C143 H14S 0.9800 . ?
C143 H14T 0.9800 . ?
C143 H14U 0.9800 . ?
C145 H14A 0.9900 . ?
C145 H14B 0.9900 . ?
C145 C146 1.539(9) . ?
C145 N28 1.493(8) . ?
C146 H14C 0.9900 . ?
C146 H14D 0.9900 . ?
C146 C147 1.535(9) . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C147 H14G 0.9800 . ?
C148 H14H 0.9900 . ?
C148 H14I 0.9900 . ?
C148 C149 1.556(10) . ?
C148 N28 1.538(6) . ?
C149 H14J 0.9900 . ?
C149 H14K 0.9900 . ?
C149 C150 1.539(8) . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 C152 1.531(7) . ?
C151 N28 1.537(7) . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C152 C153 1.514(8) . ?
C153 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
C154 H15L 0.9900 . ?
C154 H15M 0.9900 . ?
C154 C155 1.524(9) . ?
C154 N28 1.505(8) . ?
C155 H15N 0.9900 . ?
C155 H15O 0.9900 . ?
C155 C156 1.558(10) . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C157 H15S 0.9900 . ?
C157 H15T 0.9900 . ?
C157 C158 1.570(13) . ?
C157 N29 1.485(10) . ?
C158 H15U 0.9900 . ?
C158 H15V 0.9900 . ?
C158 C159 1.488(15) . ?
C159 H15W 0.9800 . ?
C159 H15X 0.9800 . ?
C159 H15Y 0.9800 . ?
C160 H16D 0.9900 . ?
C160 H16E 0.9900 . ?
C160 C161 1.408(11) . ?
C160 N29 1.403(9) . ?
C161 H16F 0.9900 . ?
C161 H16G 0.9900 . ?
C161 C162 1.658(12) . ?
C162 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C162 H16J 0.9800 . ?
C163 H16K 0.9900 . ?
C163 H16L 0.9900 . ?
C163 C164 1.512(11) . ?
C163 N29 1.470(9) . ?
C164 H16M 0.9900 . ?
C164 H16N 0.9900 . ?
C164 C165 1.548(12) . ?
C165 H16O 0.9800 . ?
C165 H16P 0.9800 . ?
C165 H16Q 0.9800 . ?
C166 H16R 0.9900 . ?
C166 H16S 0.9900 . ?
C166 C167 1.510(12) . ?
C166 N29 1.532(12) . ?
C167 H16T 0.9900 . ?
C167 H16U 0.9900 . ?
C167 C168 1.515(14) . ?
C168 H16V 0.9800 . ?
C168 H16W 0.9800 . ?
C168 H16X 0.9800 . ?
C169 H16Y 0.9900 . ?
C169 H 0.9900 . ?
C169 C170 1.442(14) . ?
C169 N30 1.557(12) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C171 1.531(14) . ?
C171 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C172 C173 1.478(13) . ?
C172 N30 1.512(11) . ?
C173 H17H 0.9900 . ?
C173 H17I 0.9900 . ?
C173 C174 1.567(16) . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C175 H17M 0.9900 . ?
C175 H17N 0.9900 . ?
C175 C176 1.488(13) . ?
C175 N30 1.590(11) . ?
C176 H17O 0.9900 . ?
C176 H17P 0.9900 . ?
C176 C177 1.517(13) . ?
C177 H17Q 0.9800 . ?
C177 H17R 0.9800 . ?
C177 H17S 0.9800 . ?
C178 H17T 0.9900 . ?
C178 H17U 0.9900 . ?
C178 C179 1.379(14) . ?
C178 N30 1.572(10) . ?
C179 H17V 0.9900 . ?
C179 H17W 0.9900 . ?
C179 C180 1.624(10) . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C180 H18D 0.9800 . ?
C181 H18E 0.9900 . ?
C181 H18F 0.9900 . ?
C181 C182 1.536(15) . ?
C181 N31 1.514(10) . ?
C182 H18G 0.9900 . ?
C182 H18H 0.9900 . ?
C182 C183 1.511(11) . ?
C183 H18I 0.9800 . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
C184 H18L 0.9900 . ?
C184 H18M 0.9900 . ?
C184 C185 1.471(12) . ?
C184 N31 1.492(10) . ?
C185 H18N 0.9900 . ?
C185 H18O 0.9900 . ?
C185 C186 1.513(11) . ?
C186 H18P 0.9800 . ?
C186 H18Q 0.9800 . ?
C186 H18R 0.9800 . ?
C187 H18S 0.9900 . ?
C187 H18T 0.9900 . ?
C187 C188 1.485(17) . ?
C187 N31 1.571(13) . ?
C188 H18U 0.9900 . ?
C188 H18V 0.9900 . ?
C188 C189 1.518(19) . ?
C189 H18W 0.9800 . ?
C189 H18X 0.9800 . ?
C189 H18Y 0.9800 . ?
C190 H19B 0.9900 . ?
C190 H19C 0.9900 . ?
C190 C191 1.542(14) . ?
C190 N31 1.492(10) . ?
C191 H19D 0.9900 . ?
C191 H19E 0.9900 . ?
C191 C192 1.513(17) . ?
C192 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
C192 H19H 0.9800 . ?
C193 H19I 0.9800 . ?
C193 H19J 0.9800 . ?
C193 H19K 0.9800 . ?
C193 C194 1.389(17) . ?
C194 N32 1.324(19) . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N11 H11A 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13 0.8800 . ?
N15 H15A 0.8800 . ?
N16 H16 0.8800 . ?
N17 H17 0.8800 . ?
N18 H18A 0.8800 . ?
N19 H19A 0.8800 . ?
N20 H20A 0.8800 . ?
N21 H21A 0.8800 . ?
N22 H22A 0.8800 . ?
N23 H23 0.8800 . ?
N24 H24A 0.8800 . ?
N25 H25A 0.8800 . ?
N26 H26 0.8800 . ?
N27 C133 1.521(16) . ?
O13 P1 1.572(4) . ?
O14 P1 1.551(3) . ?
O15 P1 1.561(3) . ?
O16 P1 1.535(3) . ?
O17 P2 1.560(4) . ?
O18 P2 1.530(3) . ?
O19 P2 1.549(3) . ?
O20 P2 1.547(4) . ?
C133 C134 1.597(17) . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C134 H13J 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
C2 C1 C6 117.7(4) . . ?
C2 C1 N1 120.1(4) . . ?
C6 C1 N1 122.2(4) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.3(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 N2 125.2(5) . . ?
N2 C4 C5 117.8(4) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 C4 123.8(4) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
N3 C7 N2 111.2(5) . . ?
O1 C7 N2 123.3(5) . . ?
O1 C7 N3 125.5(5) . . ?
C13 C8 C9 118.4(6) . . ?
C13 C8 N3 119.5(5) . . ?
N3 C8 C9 122.1(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(9) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.7(8) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(7) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.0(6) . . ?
C8 C13 N4 120.5(5) . . ?
C12 C13 N4 119.3(6) . . ?
N5 C14 N4 113.4(6) . . ?
O2 C14 N4 122.5(6) . . ?
O2 C14 N5 124.0(5) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 110.6(6) . . ?
N5 C15 H15 107.8 . . ?
N5 C15 C16 106.5(5) . . ?
N5 C15 C17 116.0(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 119.0(7) . . ?
C22 C17 C15 121.9(5) . . ?
C22 C17 C18 118.6(7) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(9) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 117.0 . . ?
C19 C20 C21 126.0(9) . . ?
C21 C20 H20 117.0 . . ?
C20 C21 H21 122.3 . . ?
C20 C21 C22 115.4(10) . . ?
C22 C21 H21 122.3 . . ?
C17 C22 C21 120.5(7) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 N1 119.7(3) . . ?
C28 C23 C24 120.2(4) . . ?
C28 C23 N1 120.0(3) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 N6 124.2(4) . . ?
N6 C26 C25 116.2(3) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.5(4) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N7 C29 N6 112.4(4) . . ?
O3 C29 N6 123.4(5) . . ?
O3 C29 N7 124.1(5) . . ?
C31 C30 N7 120.4(6) . . ?
C35 C30 C31 120.3(6) . . ?
C35 C30 N7 119.0(4) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.3(8) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.1(7) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(7) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C30 118.5(5) . . ?
C34 C35 N8 124.6(6) . . ?
N8 C35 C30 116.5(5) . . ?
N8 C36 N9 113.3(5) . . ?
O4 C36 N8 123.8(4) . . ?
O4 C36 N9 122.9(5) . . ?
C38 C37 H37 107.7 . . ?
C38 C37 C39 111.8(5) . . ?
C39 C37 H37 107.7 . . ?
N9 C37 H37 107.7 . . ?
N9 C37 C38 109.7(5) . . ?
N9 C37 C39 112.0(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 120.4(6) . . ?
C44 C39 C37 121.4(7) . . ?
C44 C39 C40 118.0(7) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(7) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(10) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(13) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(11) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 118.5(10) . . ?
C39 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C46 C45 C50 117.9(4) . . ?
C46 C45 N1 122.8(4) . . ?
C50 C45 N1 119.2(4) . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 N10 123.6(4) . . ?
C49 C48 C47 119.7(4) . . ?
C49 C48 N10 116.7(4) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 121.0(4) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
N10 C51 N11 111.5(4) . . ?
O5 C51 N10 125.0(4) . . ?
O5 C51 N11 123.4(4) . . ?
C53 C52 C57 121.2(5) . . ?
N11 C52 C53 123.6(5) . . ?
N11 C52 C57 115.0(5) . . ?
C52 C53 H53 121.5 . . ?
C54 C53 C52 117.0(8) . . ?
C54 C53 H53 121.5 . . ?
C53 C54 H54 118.7 . . ?
C55 C54 C53 122.6(8) . . ?
C55 C54 H54 118.7 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.9(7) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 118.6 . . ?
C55 C56 C57 122.8(8) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 C52 116.2(7) . . ?
N12 C57 C52 121.5(5) . . ?
N12 C57 C56 122.2(6) . . ?
N13 C58 N12 114.8(5) . . ?
O6 C58 N12 119.1(6) . . ?
O6 C58 N13 126.0(6) . . ?
C60 C59 H59 108.6 . . ?
C61 C59 H59 108.6 . . ?
C61 C59 C60 112.0(6) . . ?
N13 C59 H59 108.6 . . ?
N13 C59 C60 105.9(6) . . ?
N13 C59 C61 113.1(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C59 119.7(7) . . ?
C62 C61 C66 120.2(8) . . ?
C66 C61 C59 119.1(7) . . ?
C61 C62 H62 121.0 . . ?
C61 C62 C63 117.9(8) . . ?
C63 C62 H62 121.0 . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.4(9) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 121.7 . . ?
C65 C64 C63 116.6(9) . . ?
C65 C64 H64 121.7 . . ?
C64 C65 H65 117.1 . . ?
C64 C65 C66 125.8(9) . . ?
C66 C65 H65 117.1 . . ?
C61 C66 C65 118.3(8) . . ?
C61 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C68 C67 N14 118.2(4) . . ?
C72 C67 C68 119.6(4) . . ?
C72 C67 N14 122.1(4) . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C69 119.2(4) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 H69 119.2 . . ?
C70 C69 C68 121.5(4) . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C71 119.4(4) . . ?
C69 C70 N15 116.9(4) . . ?
N15 C70 C71 123.7(4) . . ?
C70 C71 H71 121.0 . . ?
C70 C71 C72 118.0(4) . . ?
C72 C71 H71 121.0 . . ?
C67 C72 C71 122.2(4) . . ?
C67 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
N16 C73 N15 110.4(4) . . ?
O7 C73 N15 123.5(4) . . ?
O7 C73 N16 126.1(4) . . ?
C75 C74 C79 118.9(4) . . ?
N16 C74 C75 124.6(4) . . ?
N16 C74 C79 116.4(5) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(5) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.4 . . ?
C75 C76 C77 121.1(7) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 119.7 . . ?
C78 C77 C76 120.5(6) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.1(5) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 C74 118.3(5) . . ?
N17 C79 C74 120.2(4) . . ?
N17 C79 C78 121.4(4) . . ?
N18 C80 N17 113.1(5) . . ?
O8 C80 N17 122.5(6) . . ?
O8 C80 N18 124.4(5) . . ?
C82 C81 H81 106.9 . . ?
C83 C81 H81 106.9 . . ?
C83 C81 C82 111.6(6) . . ?
N18 C81 H81 106.9 . . ?
N18 C81 C82 108.9(5) . . ?
N18 C81 C83 115.1(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 C81 121.7(5) . . ?
C84 C83 C88 120.0(5) . . ?
C88 C83 C81 118.3(6) . . ?
C83 C84 H84 118.5 . . ?
C83 C84 C85 123.0(7) . . ?
C85 C84 H84 118.5 . . ?
C84 C85 H85 122.0 . . ?
C86 C85 C84 116.1(8) . . ?
C86 C85 H85 122.0 . . ?
C85 C86 H86 119.4 . . ?
C87 C86 C85 121.1(7) . . ?
C87 C86 H86 119.4 . . ?
C86 C87 H87 119.4 . . ?
C86 C87 C88 121.1(7) . . ?
C88 C87 H87 119.4 . . ?
C83 C88 H88 120.7 . . ?
C87 C88 C83 118.6(7) . . ?
C87 C88 H88 120.7 . . ?
C90 C89 C94 119.0(4) . . ?
C90 C89 N14 122.6(4) . . ?
C94 C89 N14 118.4(3) . . ?
C89 C90 H90 119.5 . . ?
C89 C90 C91 121.1(4) . . ?
C91 C90 H90 119.5 . . ?
C90 C91 H91 120.1 . . ?
C92 C91 C90 119.8(3) . . ?
C92 C91 H91 120.1 . . ?
C91 C92 N19 123.6(3) . . ?
C93 C92 C91 118.6(4) . . ?
C93 C92 N19 117.8(4) . . ?
C92 C93 H93 118.8 . . ?
C92 C93 C94 122.4(4) . . ?
C94 C93 H93 118.8 . . ?
C89 C94 H94 120.5 . . ?
C93 C94 C89 119.1(3) . . ?
C93 C94 H94 120.5 . . ?
N19 C95 N20 112.5(4) . . ?
O9 C95 N19 122.9(4) . . ?
O9 C95 N20 124.6(4) . . ?
C97 C96 C101 120.4(4) . . ?
C97 C96 N20 124.2(5) . . ?
C101 C96 N20 115.5(4) . . ?
C96 C97 H97 120.4 . . ?
C98 C97 C96 119.2(6) . . ?
C98 C97 H97 120.4 . . ?
C97 C98 H98 118.5 . . ?
C99 C98 C97 123.0(5) . . ?
C99 C98 H98 118.5 . . ?
C98 C99 H99 120.3 . . ?
C98 C99 C100 119.3(5) . . ?
C100 C99 H99 120.3 . . ?
C99 C100 H100 119.3 . . ?
C99 C100 C101 121.5(6) . . ?
C101 C100 H100 119.3 . . ?
C96 C101 C100 116.6(4) . . ?
N21 C101 C96 121.3(4) . . ?
N21 C101 C100 122.1(5) . . ?
N22 C102 N21 116.6(4) . . ?
O10 C102 N21 122.8(4) . . ?
O10 C102 N22 120.4(4) . . ?
C104 C103 H103 107.8 . . ?
C105 C103 H103 107.8 . . ?
C105 C103 C104 111.2(4) . . ?
N22 C103 H103 107.8 . . ?
N22 C103 C104 108.0(4) . . ?
N22 C103 C105 114.1(5) . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
H10B C104 H10C 109.5 . . ?
H10B C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
C106 C105 C103 120.0(5) . . ?
C110 C105 C103 119.9(5) . . ?
C110 C105 C106 120.0(6) . . ?
C105 C106 H106 120.3 . . ?
C105 C106 C107 119.4(6) . . ?
C107 C106 H106 120.3 . . ?
C106 C107 H107 119.3 . . ?
C106 C107 C108 121.4(7) . . ?
C108 C107 H107 119.3 . . ?
C107 C108 H108 121.7 . . ?
C109 C108 C107 116.7(6) . . ?
C109 C108 H108 121.7 . . ?
C108 C109 H109 119.0 . . ?
C108 C109 C110 122.0(6) . . ?
C110 C109 H109 119.0 . . ?
C105 C110 C109 120.4(6) . . ?
C105 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
C112 C111 N14 120.3(4) . . ?
C116 C111 C112 118.5(4) . . ?
C116 C111 N14 121.3(4) . . ?
C111 C112 H112 118.8 . . ?
C113 C112 C111 122.4(5) . . ?
C113 C112 H112 118.8 . . ?
C112 C113 H113 120.4 . . ?
C112 C113 C114 119.1(5) . . ?
C114 C113 H113 120.4 . . ?
C113 C114 C115 118.6(4) . . ?
C113 C114 N23 123.3(5) . . ?
N23 C114 C115 118.0(4) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 C114 120.9(4) . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 120.3(5) . . ?
C111 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
N24 C117 N23 110.4(5) . . ?
O11 C117 N23 123.0(5) . . ?
O11 C117 N24 126.5(6) . . ?
C119 C118 C123 120.5(8) . . ?
C119 C118 N24 122.0(7) . . ?
C123 C118 N24 117.4(6) . . ?
C118 C119 H119 118.5 . . ?
C120 C119 C118 123.0(11) . . ?
C120 C119 H119 118.5 . . ?
C119 C120 H120 123.4 . . ?
C119 C120 C121 113.2(10) . . ?
C121 C120 H120 123.4 . . ?
C120 C121 H121 116.6 . . ?
C122 C121 C120 126.8(10) . . ?
C122 C121 H121 116.6 . . ?
C121 C122 H122 121.2 . . ?
C121 C122 C123 117.5(12) . . ?
C123 C122 H122 121.2 . . ?
C118 C123 N25 119.7(7) . . ?
C122 C123 C118 116.5(9) . . ?
C122 C123 N25 121.0(8) . . ?
N25 C124 N26 113.4(8) . . ?
O12 C124 N25 126.7(8) . . ?
O12 C124 N26 118.2(9) . . ?
C126 C125 H125 106.3 . . ?
C126 C125 C127 108.6(6) . . ?
C127 C125 H125 106.3 . . ?
N26 C125 H125 106.3 . . ?
N26 C125 C126 111.0(5) . . ?
N26 C125 C127 117.5(5) . . ?
C125 C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
C125 C126 H12D 109.5 . . ?
H12B C126 H12C 109.5 . . ?
H12B C126 H12D 109.5 . . ?
H12C C126 H12D 109.5 . . ?
C128 C127 C125 118.8(4) . . ?
C128 C127 C132 120.0 . . ?
C132 C127 C125 119.5(4) . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C127 C132 H132 120.0 . . ?
C131 C132 C127 120.0 . . ?
C131 C132 H132 120.0 . . ?
H13A C136 H13B 105.5 . . ?
C137 C136 H13A 104.1 . . ?
C137 C136 H13B 104.1 . . ?
N27 C136 H13A 104.1 . . ?
N27 C136 H13B 104.1 . . ?
N27 C136 C137 132.7(11) . . ?
C136 C137 H13C 109.5 . . ?
C136 C137 H13D 109.5 . . ?
C136 C137 H13E 109.5 . . ?
H13C C137 H13D 109.5 . . ?
H13C C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
H13F C139 H13G 108.5 . . ?
C140 C139 H13F 110.2 . . ?
C140 C139 H13G 110.2 . . ?
C140 C139 N27 107.6(8) . . ?
N27 C139 H13F 110.2 . . ?
N27 C139 H13G 110.2 . . ?
C139 C140 H14L 110.9 . . ?
C139 C140 H14M 110.9 . . ?
H14L C140 H14M 109.0 . . ?
C141 C140 C139 104.1(8) . . ?
C141 C140 H14L 110.9 . . ?
C141 C140 H14M 110.9 . . ?
C140 C141 H14N 109.5 . . ?
C140 C141 H14O 109.5 . . ?
C140 C141 H14P 109.5 . . ?
H14N C141 H14O 109.5 . . ?
H14N C141 H14P 109.5 . . ?
H14O C141 H14P 109.5 . . ?
H14Q C142 H14R 106.8 . . ?
C143 C142 H14Q 107.2 . . ?
C143 C142 H14R 107.2 . . ?
N27 C142 H14Q 107.2 . . ?
N27 C142 H14R 107.2 . . ?
N27 C142 C143 120.5(11) . . ?
C142 C143 H14S 109.5 . . ?
C142 C143 H14T 109.5 . . ?
C142 C143 H14U 109.5 . . ?
H14S C143 H14T 109.5 . . ?
H14S C143 H14U 109.5 . . ?
H14T C143 H14U 109.5 . . ?
H14A C145 H14B 107.5 . . ?
C146 C145 H14A 108.4 . . ?
C146 C145 H14B 108.4 . . ?
N28 C145 H14A 108.4 . . ?
N28 C145 H14B 108.4 . . ?
N28 C145 C146 115.4(5) . . ?
C145 C146 H14C 110.2 . . ?
C145 C146 H14D 110.2 . . ?
H14C C146 H14D 108.5 . . ?
C147 C146 C145 107.3(5) . . ?
C147 C146 H14C 110.2 . . ?
C147 C146 H14D 110.2 . . ?
C146 C147 H14E 109.5 . . ?
C146 C147 H14F 109.5 . . ?
C146 C147 H14G 109.5 . . ?
H14E C147 H14F 109.5 . . ?
H14E C147 H14G 109.5 . . ?
H14F C147 H14G 109.5 . . ?
H14H C148 H14I 107.7 . . ?
C149 C148 H14H 108.9 . . ?
C149 C148 H14I 108.9 . . ?
N28 C148 H14H 108.9 . . ?
N28 C148 H14I 108.9 . . ?
N28 C148 C149 113.5(5) . . ?
C148 C149 H14J 110.3 . . ?
C148 C149 H14K 110.3 . . ?
H14J C149 H14K 108.6 . . ?
C150 C149 C148 106.9(6) . . ?
C150 C149 H14J 110.3 . . ?
C150 C149 H14K 110.3 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
C149 C150 H15D 109.5 . . ?
H15B C150 H15C 109.5 . . ?
H15B C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
H15E C151 H15F 107.6 . . ?
C152 C151 H15E 108.7 . . ?
C152 C151 H15F 108.7 . . ?
C152 C151 N28 114.0(4) . . ?
N28 C151 H15E 108.7 . . ?
N28 C151 H15F 108.7 . . ?
C151 C152 H15G 110.3 . . ?
C151 C152 H15H 110.3 . . ?
H15G C152 H15H 108.5 . . ?
C153 C152 C151 107.2(4) . . ?
C153 C152 H15G 110.3 . . ?
C153 C152 H15H 110.3 . . ?
C152 C153 H15I 109.5 . . ?
C152 C153 H15J 109.5 . . ?
C152 C153 H15K 109.5 . . ?
H15I C153 H15J 109.5 . . ?
H15I C153 H15K 109.5 . . ?
H15J C153 H15K 109.5 . . ?
H15L C154 H15M 107.2 . . ?
C155 C154 H15L 107.9 . . ?
C155 C154 H15M 107.9 . . ?
N28 C154 H15L 107.9 . . ?
N28 C154 H15M 107.9 . . ?
N28 C154 C155 117.5(5) . . ?
C154 C155 H15N 109.8 . . ?
C154 C155 H15O 109.8 . . ?
C154 C155 C156 109.5(6) . . ?
H15N C155 H15O 108.2 . . ?
C156 C155 H15N 109.8 . . ?
C156 C155 H15O 109.8 . . ?
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 107.7 . . ?
C158 C157 H15S 108.8 . . ?
C158 C157 H15T 108.8 . . ?
N29 C157 H15S 108.8 . . ?
N29 C157 H15T 108.8 . . ?
N29 C157 C158 113.9(8) . . ?
C157 C158 H15U 110.1 . . ?
C157 C158 H15V 110.1 . . ?
H15U C158 H15V 108.4 . . ?
C159 C158 C157 108.2(10) . . ?
C159 C158 H15U 110.1 . . ?
C159 C158 H15V 110.1 . . ?
C158 C159 H15W 109.5 . . ?
C158 C159 H15X 109.5 . . ?
C158 C159 H15Y 109.5 . . ?
H15W C159 H15X 109.5 . . ?
H15W C159 H15Y 109.5 . . ?
H15X C159 H15Y 109.5 . . ?
H16D C160 H16E 107.3 . . ?
C161 C160 H16D 108.1 . . ?
C161 C160 H16E 108.1 . . ?
N29 C160 H16D 108.1 . . ?
N29 C160 H16E 108.1 . . ?
N29 C160 C161 116.8(8) . . ?
C160 C161 H16F 108.8 . . ?
C160 C161 H16G 108.8 . . ?
C160 C161 C162 113.7(9) . . ?
H16F C161 H16G 107.7 . . ?
C162 C161 H16F 108.8 . . ?
C162 C161 H16G 108.8 . . ?
C161 C162 H16H 109.5 . . ?
C161 C162 H16I 109.5 . . ?
C161 C162 H16J 109.5 . . ?
H16H C162 H16I 109.5 . . ?
H16H C162 H16J 109.5 . . ?
H16I C162 H16J 109.5 . . ?
H16K C163 H16L 108.3 . . ?
C164 C163 H16K 109.9 . . ?
C164 C163 H16L 109.9 . . ?
N29 C163 H16K 109.9 . . ?
N29 C163 H16L 109.9 . . ?
N29 C163 C164 108.8(7) . . ?
C163 C164 H16M 109.7 . . ?
C163 C164 H16N 109.7 . . ?
C163 C164 C165 109.8(7) . . ?
H16M C164 H16N 108.2 . . ?
C165 C164 H16M 109.7 . . ?
C165 C164 H16N 109.7 . . ?
C164 C165 H16O 109.5 . . ?
C164 C165 H16P 109.5 . . ?
C164 C165 H16Q 109.5 . . ?
H16O C165 H16P 109.5 . . ?
H16O C165 H16Q 109.5 . . ?
H16P C165 H16Q 109.5 . . ?
H16R C166 H16S 107.3 . . ?
C167 C166 H16R 108.2 . . ?
C167 C166 H16S 108.2 . . ?
C167 C166 N29 116.5(9) . . ?
N29 C166 H16R 108.2 . . ?
N29 C166 H16S 108.2 . . ?
C166 C167 H16T 110.5 . . ?
C166 C167 H16U 110.5 . . ?
C166 C167 C168 106.0(9) . . ?
H16T C167 H16U 108.7 . . ?
C168 C167 H16T 110.5 . . ?
C168 C167 H16U 110.5 . . ?
C167 C168 H16V 109.5 . . ?
C167 C168 H16W 109.5 . . ?
C167 C168 H16X 109.5 . . ?
H16V C168 H16W 109.5 . . ?
H16V C168 H16X 109.5 . . ?
H16W C168 H16X 109.5 . . ?
H16Y C169 H 106.2 . . ?
C170 C169 H16Y 105.8 . . ?
C170 C169 H 105.8 . . ?
C170 C169 N30 125.9(10) . . ?
N30 C169 H16Y 105.8 . . ?
N30 C169 H 105.8 . . ?
C169 C170 H17A 107.0 . . ?
C169 C170 H17B 107.0 . . ?
C169 C170 C171 121.3(11) . . ?
H17A C170 H17B 106.8 . . ?
C171 C170 H17A 107.0 . . ?
C171 C170 H17B 107.0 . . ?
C170 C171 H17C 109.5 . . ?
C170 C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
H17C C171 H17D 109.5 . . ?
H17C C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17F C172 H17G 107.0 . . ?
C173 C172 H17F 107.6 . . ?
C173 C172 H17G 107.6 . . ?
C173 C172 N30 118.9(10) . . ?
N30 C172 H17F 107.6 . . ?
N30 C172 H17G 107.6 . . ?
C172 C173 H17H 110.5 . . ?
C172 C173 H17I 110.5 . . ?
C172 C173 C174 106.0(10) . . ?
H17H C173 H17I 108.7 . . ?
C174 C173 H17H 110.5 . . ?
C174 C173 H17I 110.5 . . ?
C173 C174 H17J 109.5 . . ?
C173 C174 H17K 109.5 . . ?
C173 C174 H17L 109.5 . . ?
H17J C174 H17K 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
H17M C175 H17N 107.4 . . ?
C176 C175 H17M 108.2 . . ?
C176 C175 H17N 108.2 . . ?
C176 C175 N30 116.2(8) . . ?
N30 C175 H17M 108.2 . . ?
N30 C175 H17N 108.2 . . ?
C175 C176 H17O 111.5 . . ?
C175 C176 H17P 111.5 . . ?
C175 C176 C177 101.3(9) . . ?
H17O C176 H17P 109.3 . . ?
C177 C176 H17O 111.5 . . ?
C177 C176 H17P 111.5 . . ?
C176 C177 H17Q 109.5 . . ?
C176 C177 H17R 109.5 . . ?
C176 C177 H17S 109.5 . . ?
H17Q C177 H17R 109.5 . . ?
H17Q C177 H17S 109.5 . . ?
H17R C177 H17S 109.5 . . ?
H17T C178 H17U 108.3 . . ?
C179 C178 H17T 109.8 . . ?
C179 C178 H17U 109.8 . . ?
C179 C178 N30 109.3(7) . . ?
N30 C178 H17T 109.8 . . ?
N30 C178 H17U 109.8 . . ?
C178 C179 H17V 110.4 . . ?
C178 C179 H17W 110.4 . . ?
C178 C179 C180 106.8(7) . . ?
H17V C179 H17W 108.6 . . ?
C180 C179 H17V 110.4 . . ?
C180 C179 H17W 110.4 . . ?
C179 C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
C179 C180 H18D 109.5 . . ?
H18B C180 H18C 109.5 . . ?
H18B C180 H18D 109.5 . . ?
H18C C180 H18D 109.5 . . ?
H18E C181 H18F 107.5 . . ?
C182 C181 H18E 108.5 . . ?
C182 C181 H18F 108.5 . . ?
N31 C181 H18E 108.5 . . ?
N31 C181 H18F 108.5 . . ?
N31 C181 C182 115.2(8) . . ?
C181 C182 H18G 110.1 . . ?
C181 C182 H18H 110.1 . . ?
H18G C182 H18H 108.4 . . ?
C183 C182 C181 108.0(10) . . ?
C183 C182 H18G 110.1 . . ?
C183 C182 H18H 110.1 . . ?
C182 C183 H18I 109.5 . . ?
C182 C183 H18J 109.5 . . ?
C182 C183 H18K 109.5 . . ?
H18I C183 H18J 109.5 . . ?
H18I C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
H18L C184 H18M 107.4 . . ?
C185 C184 H18L 108.4 . . ?
C185 C184 H18M 108.4 . . ?
C185 C184 N31 115.6(7) . . ?
N31 C184 H18L 108.4 . . ?
N31 C184 H18M 108.4 . . ?
C184 C185 H18N 109.3 . . ?
C184 C185 H18O 109.3 . . ?
C184 C185 C186 111.7(8) . . ?
H18N C185 H18O 107.9 . . ?
C186 C185 H18N 109.3 . . ?
C186 C185 H18O 109.3 . . ?
C185 C186 H18P 109.5 . . ?
C185 C186 H18Q 109.5 . . ?
C185 C186 H18R 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
H18P C186 H18R 109.5 . . ?
H18Q C186 H18R 109.5 . . ?
H18S C187 H18T 107.9 . . ?
C188 C187 H18S 109.2 . . ?
C188 C187 H18T 109.2 . . ?
C188 C187 N31 112.2(12) . . ?
N31 C187 H18S 109.2 . . ?
N31 C187 H18T 109.2 . . ?
C187 C188 H18U 111.4 . . ?
C187 C188 H18V 111.4 . . ?
C187 C188 C189 102.1(13) . . ?
H18U C188 H18V 109.2 . . ?
C189 C188 H18U 111.4 . . ?
C189 C188 H18V 111.4 . . ?
C188 C189 H18W 109.5 . . ?
C188 C189 H18X 109.5 . . ?
C188 C189 H18Y 109.5 . . ?
H18W C189 H18X 109.5 . . ?
H18W C189 H18Y 109.5 . . ?
H18X C189 H18Y 109.5 . . ?
H19B C190 H19C 107.0 . . ?
C191 C190 H19B 107.4 . . ?
C191 C190 H19C 107.4 . . ?
N31 C190 H19B 107.4 . . ?
N31 C190 H19C 107.4 . . ?
N31 C190 C191 119.5(9) . . ?
C190 C191 H19D 109.5 . . ?
C190 C191 H19E 109.5 . . ?
H19D C191 H19E 108.1 . . ?
C192 C191 C190 110.8(12) . . ?
C192 C191 H19D 109.5 . . ?
C192 C191 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
C191 C192 H19G 109.5 . . ?
C191 C192 H19H 109.5 . . ?
H19F C192 H19G 109.5 . . ?
H19F C192 H19H 109.5 . . ?
H19G C192 H19H 109.5 . . ?
H19I C193 H19J 109.5 . . ?
H19I C193 H19K 109.5 . . ?
H19J C193 H19K 109.5 . . ?
C194 C193 H19I 109.5 . . ?
C194 C193 H19J 109.5 . . ?
C194 C193 H19K 109.5 . . ?
N32 C194 C193 171.7(15) . . ?
C23 N1 C1 115.2(4) . . ?
C45 N1 C1 122.7(3) . . ?
C45 N1 C23 117.3(3) . . ?
C4 N2 H2A 116.6 . . ?
C7 N2 C4 126.8(4) . . ?
C7 N2 H2A 116.6 . . ?
C7 N3 C8 128.6(5) . . ?
C7 N3 H3A 115.7 . . ?
C8 N3 H3A 115.7 . . ?
C13 N4 H4 119.2 . . ?
C14 N4 C13 121.7(6) . . ?
C14 N4 H4 119.2 . . ?
C14 N5 C15 118.8(6) . . ?
C14 N5 H5A 120.6 . . ?
C15 N5 H5A 120.6 . . ?
C26 N6 H6A 117.6 . . ?
C29 N6 C26 124.9(4) . . ?
C29 N6 H6A 117.6 . . ?
C29 N7 C30 123.9(4) . . ?
C29 N7 H7 118.0 . . ?
C30 N7 H7 118.0 . . ?
C35 N8 H8 117.7 . . ?
C36 N8 C35 124.6(6) . . ?
C36 N8 H8 117.7 . . ?
C36 N9 C37 121.0(5) . . ?
C36 N9 H9A 119.5 . . ?
C37 N9 H9A 119.5 . . ?
C48 N10 H10A 118.6 . . ?
C51 N10 C48 122.9(4) . . ?
C51 N10 H10A 118.6 . . ?
C51 N11 H11A 118.5 . . ?
C52 N11 C51 122.9(5) . . ?
C52 N11 H11A 118.5 . . ?
C57 N12 C58 124.7(5) . . ?
C57 N12 H12A 117.7 . . ?
C58 N12 H12A 117.7 . . ?
C58 N13 C59 116.2(5) . . ?
C58 N13 H13 121.9 . . ?
C59 N13 H13 121.9 . . ?
C89 N14 C67 119.8(4) . . ?
C89 N14 C111 119.8(3) . . ?
C111 N14 C67 115.4(4) . . ?
C70 N15 H15A 117.1 . . ?
C73 N15 C70 125.8(4) . . ?
C73 N15 H15A 117.1 . . ?
C73 N16 C74 124.4(5) . . ?
C73 N16 H16 117.8 . . ?
C74 N16 H16 117.8 . . ?
C79 N17 C80 122.6(5) . . ?
C79 N17 H17 118.7 . . ?
C80 N17 H17 118.7 . . ?
C80 N18 C81 119.1(5) . . ?
C80 N18 H18A 120.5 . . ?
C81 N18 H18A 120.5 . . ?
C92 N19 H19A 116.0 . . ?
C95 N19 C92 128.0(4) . . ?
C95 N19 H19A 116.0 . . ?
C95 N20 C96 125.7(4) . . ?
C95 N20 H20A 117.2 . . ?
C96 N20 H20A 117.2 . . ?
C101 N21 H21A 116.8 . . ?
C102 N21 C101 126.3(4) . . ?
C102 N21 H21A 116.8 . . ?
C102 N22 C103 123.1(4) . . ?
C102 N22 H22A 118.5 . . ?
C103 N22 H22A 118.5 . . ?
C114 N23 H23 118.4 . . ?
C117 N23 C114 123.1(4) . . ?
C117 N23 H23 118.4 . . ?
C117 N24 C118 123.1(5) . . ?
C117 N24 H24A 118.5 . . ?
C118 N24 H24A 118.5 . . ?
C123 N25 H25A 119.0 . . ?
C124 N25 C123 121.9(7) . . ?
C124 N25 H25A 119.0 . . ?
C124 N26 C125 123.5(7) . . ?
C124 N26 H26 118.2 . . ?
C125 N26 H26 118.2 . . ?
C136 N27 C139 108.6(9) . . ?
C136 N27 C142 114.6(10) . . ?
C136 N27 C133 104.5(10) . . ?
C142 N27 C139 106.1(10) . . ?
C142 N27 C133 125.2(11) . . ?
C133 N27 C139 95.3(9) . . ?
C145 N28 C148 112.9(5) . . ?
C145 N28 C151 108.6(5) . . ?
C145 N28 C154 109.1(4) . . ?
C151 N28 C148 107.2(4) . . ?
C154 N28 C148 107.5(5) . . ?
C154 N28 C151 111.5(5) . . ?
C157 N29 C166 107.1(7) . . ?
C160 N29 C157 105.8(7) . . ?
C160 N29 C163 109.0(7) . . ?
C160 N29 C166 113.7(7) . . ?
C163 N29 C157 113.6(7) . . ?
C163 N29 C166 107.8(7) . . ?
C169 N30 C175 106.5(7) . . ?
C169 N30 C178 104.3(6) . . ?
C172 N30 C169 110.8(8) . . ?
C172 N30 C175 111.0(7) . . ?
C172 N30 C178 112.1(7) . . ?
C178 N30 C175 111.9(7) . . ?
C181 N31 C187 110.8(8) . . ?
C184 N31 C181 113.3(8) . . ?
C184 N31 C187 107.4(8) . . ?
C184 N31 C190 104.5(6) . . ?
C190 N31 C181 110.0(8) . . ?
C190 N31 C187 110.6(7) . . ?
O14 P1 O13 109.0(2) . . ?
O14 P1 O15 107.1(2) . . ?
O15 P1 O13 108.81(17) . . ?
O16 P1 O13 111.1(2) . . ?
O16 P1 O14 110.73(16) . . ?
O16 P1 O15 110.0(2) . . ?
O18 P2 O17 110.4(2) . . ?
O18 P2 O19 109.8(2) . . ?
O18 P2 O20 111.54(18) . . ?
O19 P2 O17 109.5(2) . . ?
O20 P2 O17 107.6(2) . . ?
O20 P2 O19 107.9(2) . . ?
N27 C133 C134 109.3(12) . . ?
C133 C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
H13H C134 H13I 109.5 . . ?
H13H C134 H13J 109.5 . . ?
H13I C134 H13J 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 2.1(6) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C2 C1 N1 C23 -25.3(4) . . . . ?
C2 C1 N1 C45 129.4(4) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C2 C3 C4 N2 -179.1(4) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C3 C4 N2 C7 -7.0(7) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C5 C4 N2 C7 175.4(4) . . . . ?
C6 C1 C2 C3 -2.2(5) . . . . ?
C6 C1 N1 C23 154.2(3) . . . . ?
C6 C1 N1 C45 -51.1(5) . . . . ?
C8 C9 C10 C11 9.7(14) . . . . ?
C8 C13 N4 C14 -132.1(6) . . . . ?
C9 C8 C13 C12 -6.5(10) . . . . ?
C9 C8 C13 N4 178.8(6) . . . . ?
C9 C8 N3 C7 -19.2(9) . . . . ?
C9 C10 C11 C12 -14.0(15) . . . . ?
C10 C11 C12 C13 7.9(14) . . . . ?
C11 C12 C13 C8 2.7(11) . . . . ?
C11 C12 C13 N4 177.5(7) . . . . ?
C12 C13 N4 C14 53.1(8) . . . . ?
C13 C8 C9 C10 0.2(12) . . . . ?
C13 C8 N3 C7 157.7(5) . . . . ?
C15 C17 C18 C19 -178.5(9) . . . . ?
C15 C17 C22 C21 -179.3(8) . . . . ?
C16 C15 C17 C18 73.6(10) . . . . ?
C16 C15 C17 C22 -114.9(8) . . . . ?
C16 C15 N5 C14 -147.1(6) . . . . ?
C17 C15 N5 C14 89.3(8) . . . . ?
C17 C18 C19 C20 -10.5(17) . . . . ?
C18 C17 C22 C21 -7.8(13) . . . . ?
C18 C19 C20 C21 9(2) . . . . ?
C19 C20 C21 C22 -7.1(19) . . . . ?
C20 C21 C22 C17 6.0(15) . . . . ?
C22 C17 C18 C19 9.7(14) . . . . ?
C23 C24 C25 C26 1.8(8) . . . . ?
C24 C23 C28 C27 0.4(7) . . . . ?
C24 C23 N1 C1 -71.2(5) . . . . ?
C24 C23 N1 C45 132.7(4) . . . . ?
C24 C25 C26 C27 -3.1(8) . . . . ?
C24 C25 C26 N6 179.5(5) . . . . ?
C25 C26 C27 C28 3.0(8) . . . . ?
C25 C26 N6 C29 -155.7(6) . . . . ?
C26 C27 C28 C23 -1.6(8) . . . . ?
C27 C26 N6 C29 27.0(9) . . . . ?
C28 C23 C24 C25 -0.5(7) . . . . ?
C28 C23 N1 C1 106.0(4) . . . . ?
C28 C23 N1 C45 -50.1(5) . . . . ?
C30 C31 C32 C33 15(3) . . . . ?
C30 C35 N8 C36 -150.0(7) . . . . ?
C31 C30 C35 C34 1.1(15) . . . . ?
C31 C30 C35 N8 -172.4(9) . . . . ?
C31 C30 N7 C29 -41.1(13) . . . . ?
C31 C32 C33 C34 -11(3) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C33 C34 C35 C30 2.7(17) . . . . ?
C33 C34 C35 N8 175.7(12) . . . . ?
C34 C35 N8 C36 36.9(12) . . . . ?
C35 C30 C31 C32 -9.5(17) . . . . ?
C35 C30 N7 C29 144.9(8) . . . . ?
C37 C39 C40 C41 176.5(5) . . . . ?
C37 C39 C44 C43 -176.9(7) . . . . ?
C38 C37 C39 C40 -92.5(6) . . . . ?
C38 C37 C39 C44 82.8(8) . . . . ?
C38 C37 N9 C36 -160.0(5) . . . . ?
C39 C37 N9 C36 75.2(7) . . . . ?
C39 C40 C41 C42 6.3(10) . . . . ?
C40 C39 C44 C43 -1.5(10) . . . . ?
C40 C41 C42 C43 -13.0(14) . . . . ?
C41 C42 C43 C44 12.3(16) . . . . ?
C42 C43 C44 C39 -5.1(15) . . . . ?
C44 C39 C40 C41 1.1(9) . . . . ?
C45 C46 C47 C48 4.3(7) . . . . ?
C46 C45 C50 C49 -4.5(6) . . . . ?
C46 C45 N1 C1 -13.5(6) . . . . ?
C46 C45 N1 C23 140.7(4) . . . . ?
C46 C47 C48 C49 -9.5(7) . . . . ?
C46 C47 C48 N10 171.6(4) . . . . ?
C47 C48 C49 C50 7.6(7) . . . . ?
C47 C48 N10 C51 -29.4(7) . . . . ?
C48 C49 C50 C45 -0.6(7) . . . . ?
C49 C48 N10 C51 151.7(5) . . . . ?
C50 C45 C46 C47 2.5(6) . . . . ?
C50 C45 N1 C1 169.2(4) . . . . ?
C50 C45 N1 C23 -36.6(5) . . . . ?
C52 C53 C54 C55 -5.1(14) . . . . ?
C52 C57 N12 C58 -140.5(7) . . . . ?
C53 C52 C57 C56 -6.0(11) . . . . ?
C53 C52 C57 N12 177.5(7) . . . . ?
C53 C52 N11 C51 -29.9(10) . . . . ?
C53 C54 C55 C56 1.4(17) . . . . ?
C54 C55 C56 C57 0.2(16) . . . . ?
C55 C56 C57 C52 2.1(13) . . . . ?
C55 C56 C57 N12 178.5(9) . . . . ?
C56 C57 N12 C58 43.3(10) . . . . ?
C57 C52 C53 C54 7.4(11) . . . . ?
C57 C52 N11 C51 144.9(6) . . . . ?
C59 C61 C62 C63 -170.2(9) . . . . ?
C59 C61 C66 C65 173.1(9) . . . . ?
C60 C59 C61 C62 99.1(9) . . . . ?
C60 C59 C61 C66 -69.7(11) . . . . ?
C60 C59 N13 C58 -155.8(6) . . . . ?
C61 C59 N13 C58 81.2(7) . . . . ?
C61 C62 C63 C64 -5.7(16) . . . . ?
C62 C61 C66 C65 4.4(15) . . . . ?
C62 C63 C64 C65 10.4(17) . . . . ?
C63 C64 C65 C66 -7.9(18) . . . . ?
C64 C65 C66 C61 0.7(18) . . . . ?
C66 C61 C62 C63 -1.6(15) . . . . ?
C67 C68 C69 C70 1.9(7) . . . . ?
C68 C67 C72 C71 -0.6(7) . . . . ?
C68 C67 N14 C89 144.9(4) . . . . ?
C68 C67 N14 C111 -59.9(6) . . . . ?
C68 C69 C70 C71 -1.4(7) . . . . ?
C68 C69 C70 N15 177.9(4) . . . . ?
C69 C70 C71 C72 -0.1(7) . . . . ?
C69 C70 N15 C73 -148.9(5) . . . . ?
C70 C71 C72 C67 1.1(8) . . . . ?
C71 C70 N15 C73 30.3(8) . . . . ?
C72 C67 C68 C69 -0.9(7) . . . . ?
C72 C67 N14 C89 -37.2(7) . . . . ?
C72 C67 N14 C111 117.9(5) . . . . ?
C74 C75 C76 C77 -6.8(13) . . . . ?
C74 C79 N17 C80 135.2(6) . . . . ?
C75 C74 C79 C78 0.6(9) . . . . ?
C75 C74 C79 N17 177.5(6) . . . . ?
C75 C74 N16 C73 -6.3(10) . . . . ?
C75 C76 C77 C78 3.4(14) . . . . ?
C76 C77 C78 C79 2.2(12) . . . . ?
C77 C78 C79 C74 -4.1(10) . . . . ?
C77 C78 C79 N17 179.1(6) . . . . ?
C78 C79 N17 C80 -48.0(8) . . . . ?
C79 C74 C75 C76 4.7(11) . . . . ?
C79 C74 N16 C73 171.4(5) . . . . ?
C81 C83 C84 C85 176.1(7) . . . . ?
C81 C83 C88 C87 -175.5(7) . . . . ?
C82 C81 C83 C84 -89.2(9) . . . . ?
C82 C81 C83 C88 88.3(8) . . . . ?
C82 C81 N18 C80 -151.1(6) . . . . ?
C83 C81 N18 C80 82.8(7) . . . . ?
C83 C84 C85 C86 0.8(13) . . . . ?
C84 C83 C88 C87 2.1(12) . . . . ?
C84 C85 C86 C87 -1.0(14) . . . . ?
C85 C86 C87 C88 1.8(16) . . . . ?
C86 C87 C88 C83 -2.3(13) . . . . ?
C88 C83 C84 C85 -1.4(12) . . . . ?
C89 C90 C91 C92 1.2(7) . . . . ?
C90 C89 C94 C93 -4.1(7) . . . . ?
C90 C89 N14 C67 139.4(5) . . . . ?
C90 C89 N14 C111 -14.6(7) . . . . ?
C90 C91 C92 C93 -2.4(7) . . . . ?
C90 C91 C92 N19 175.8(5) . . . . ?
C91 C92 C93 C94 0.2(7) . . . . ?
C91 C92 N19 C95 19.2(8) . . . . ?
C92 C93 C94 C89 3.0(7) . . . . ?
C93 C92 N19 C95 -162.7(5) . . . . ?
C94 C89 C90 C91 2.0(7) . . . . ?
C94 C89 N14 C67 -39.8(6) . . . . ?
C94 C89 N14 C111 166.2(4) . . . . ?
C96 C97 C98 C99 0.1(11) . . . . ?
C96 C101 N21 C102 141.6(5) . . . . ?
C97 C96 C101 C100 -2.4(9) . . . . ?
C97 C96 C101 N21 177.6(5) . . . . ?
C97 C96 N20 C95 2.9(9) . . . . ?
C97 C98 C99 C100 -0.9(12) . . . . ?
C98 C99 C100 C101 -0.1(11) . . . . ?
C99 C100 C101 C96 1.7(10) . . . . ?
C99 C100 C101 N21 -178.3(6) . . . . ?
C100 C101 N21 C102 -38.4(8) . . . . ?
C101 C96 C97 C98 1.6(10) . . . . ?
C101 C96 N20 C95 -177.2(5) . . . . ?
C103 C105 C106 C107 178.4(5) . . . . ?
C103 C105 C110 C109 -177.6(4) . . . . ?
C104 C103 C105 C106 -81.1(6) . . . . ?
C104 C103 C105 C110 98.0(6) . . . . ?
C104 C103 N22 C102 -155.1(5) . . . . ?
C105 C103 N22 C102 80.7(6) . . . . ?
C105 C106 C107 C108 -2.3(9) . . . . ?
C106 C105 C110 C109 1.5(7) . . . . ?
C106 C107 C108 C109 4.6(9) . . . . ?
C107 C108 C109 C110 -3.8(8) . . . . ?
C108 C109 C110 C105 0.9(8) . . . . ?
C110 C105 C106 C107 -0.8(8) . . . . ?
C111 C112 C113 C114 -4.6(8) . . . . ?
C112 C111 C116 C115 1.2(6) . . . . ?
C112 C111 N14 C67 -40.8(6) . . . . ?
C112 C111 N14 C89 114.3(5) . . . . ?
C112 C113 C114 C115 6.0(7) . . . . ?
C112 C113 C114 N23 -176.8(5) . . . . ?
C113 C114 C115 C116 -3.9(6) . . . . ?
C113 C114 N23 C117 31.4(7) . . . . ?
C114 C115 C116 C111 0.3(6) . . . . ?
C115 C114 N23 C117 -151.3(5) . . . . ?
C116 C111 C112 C113 1.0(8) . . . . ?
C116 C111 N14 C67 137.7(4) . . . . ?
C116 C111 N14 C89 -67.2(6) . . . . ?
C118 C119 C120 C121 14.4(18) . . . . ?
C118 C123 N25 C124 -165.7(8) . . . . ?
C119 C118 C123 C122 -10.0(14) . . . . ?
C119 C118 C123 N25 -171.1(9) . . . . ?
C119 C118 N24 C117 -33.3(11) . . . . ?
C119 C120 C121 C122 -16(2) . . . . ?
C120 C121 C122 C123 5(2) . . . . ?
C121 C122 C123 C118 8.7(18) . . . . ?
C121 C122 C123 N25 169.5(12) . . . . ?
C122 C123 N25 C124 34.1(14) . . . . ?
C123 C118 C119 C120 -2.2(16) . . . . ?
C123 C118 N24 C117 142.7(7) . . . . ?
C125 C127 C128 C129 -165.3(5) . . . . ?
C125 C127 C132 C131 165.2(5) . . . . ?
C126 C125 C127 C128 80.7(6) . . . . ?
C126 C125 C127 C132 -84.7(6) . . . . ?
C126 C125 N26 C124 -143.9(7) . . . . ?
C127 C125 N26 C124 90.3(8) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C127 C132 C131 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 C127 0.0 . . . . ?
C132 C127 C128 C129 0.0 . . . . ?
C136 N27 C133 C134 -62.9(12) . . . . ?
C137 C136 N27 C139 45(2) . . . . ?
C137 C136 N27 C142 163.1(17) . . . . ?
C137 C136 N27 C133 -56.3(19) . . . . ?
C139 N27 C133 C134 -173.7(10) . . . . ?
C140 C139 N27 C136 79.0(10) . . . . ?
C140 C139 N27 C142 -44.6(12) . . . . ?
C140 C139 N27 C133 -173.7(9) . . . . ?
C142 N27 C133 C134 72.2(17) . . . . ?
C143 C142 N27 C136 175.8(13) . . . . ?
C143 C142 N27 C139 -64.3(17) . . . . ?
C143 C142 N27 C133 44(2) . . . . ?
C146 C145 N28 C148 51.3(7) . . . . ?
C146 C145 N28 C151 170.1(5) . . . . ?
C146 C145 N28 C154 -68.2(7) . . . . ?
C149 C148 N28 C145 52.5(8) . . . . ?
C149 C148 N28 C151 -67.0(7) . . . . ?
C149 C148 N28 C154 172.9(6) . . . . ?
C152 C151 N28 C145 65.5(7) . . . . ?
C152 C151 N28 C148 -172.2(6) . . . . ?
C152 C151 N28 C154 -54.8(6) . . . . ?
C155 C154 N28 C145 -173.7(5) . . . . ?
C155 C154 N28 C148 63.5(7) . . . . ?
C155 C154 N28 C151 -53.8(6) . . . . ?
C158 C157 N29 C160 -61.8(10) . . . . ?
C158 C157 N29 C163 57.7(10) . . . . ?
C158 C157 N29 C166 176.5(8) . . . . ?
C161 C160 N29 C157 -171.6(9) . . . . ?
C161 C160 N29 C163 65.9(11) . . . . ?
C161 C160 N29 C166 -54.4(11) . . . . ?
C164 C163 N29 C157 48.3(11) . . . . ?
C164 C163 N29 C160 166.0(8) . . . . ?
C164 C163 N29 C166 -70.2(10) . . . . ?
C167 C166 N29 C157 63.4(9) . . . . ?
C167 C166 N29 C160 -53.2(10) . . . . ?
C167 C166 N29 C163 -174.1(7) . . . . ?
C170 C169 N30 C172 47.9(12) . . . . ?
C170 C169 N30 C175 168.7(9) . . . . ?
C170 C169 N30 C178 -72.8(12) . . . . ?
C173 C172 N30 C169 55.9(13) . . . . ?
C173 C172 N30 C175 -62.2(14) . . . . ?
C173 C172 N30 C178 171.9(11) . . . . ?
C176 C175 N30 C169 61.3(10) . . . . ?
C176 C175 N30 C172 -178.1(9) . . . . ?
C176 C175 N30 C178 -52.1(11) . . . . ?
C179 C178 N30 C169 -176.0(10) . . . . ?
C179 C178 N30 C172 64.1(12) . . . . ?
C179 C178 N30 C175 -61.3(12) . . . . ?
C182 C181 N31 C184 48.6(14) . . . . ?
C182 C181 N31 C187 169.5(11) . . . . ?
C182 C181 N31 C190 -67.9(13) . . . . ?
C185 C184 N31 C181 58.7(12) . . . . ?
C185 C184 N31 C187 -64.0(10) . . . . ?
C185 C184 N31 C190 178.5(8) . . . . ?
C188 C187 N31 C181 66.8(12) . . . . ?
C188 C187 N31 C184 -168.9(9) . . . . ?
C188 C187 N31 C190 -55.4(11) . . . . ?
C191 C190 N31 C181 -171.7(10) . . . . ?
C191 C190 N31 C184 66.4(11) . . . . ?
C191 C190 N31 C187 -49.0(12) . . . . ?
N1 C1 C2 C3 177.4(3) . . . . ?
N1 C1 C6 C5 -177.8(3) . . . . ?
N1 C23 C24 C25 176.7(4) . . . . ?
N1 C23 C28 C27 -176.8(4) . . . . ?
N1 C45 C46 C47 -174.7(4) . . . . ?
N1 C45 C50 C49 172.9(4) . . . . ?
N2 C4 C5 C6 179.0(3) . . . . ?
N2 C7 N3 C8 -178.3(4) . . . . ?
N3 C7 N2 C4 -174.0(4) . . . . ?
N3 C8 C9 C10 177.1(8) . . . . ?
N3 C8 C13 C12 176.5(6) . . . . ?
N3 C8 C13 N4 1.8(8) . . . . ?
N4 C14 N5 C15 -179.4(5) . . . . ?
N5 C14 N4 C13 177.5(5) . . . . ?
N5 C15 C17 C18 -165.0(8) . . . . ?
N5 C15 C17 C22 6.5(11) . . . . ?
N6 C26 C27 C28 -179.8(5) . . . . ?
N6 C29 N7 C30 178.9(7) . . . . ?
N7 C29 N6 C26 170.0(5) . . . . ?
N7 C30 C31 C32 176.6(12) . . . . ?
N7 C30 C35 C34 175.1(9) . . . . ?
N7 C30 C35 N8 1.6(12) . . . . ?
N8 C36 N9 C37 -169.6(5) . . . . ?
N9 C36 N8 C35 -177.4(5) . . . . ?
N9 C37 C39 C40 31.2(7) . . . . ?
N9 C37 C39 C44 -153.6(6) . . . . ?
N10 C48 C49 C50 -173.4(4) . . . . ?
N10 C51 N11 C52 177.1(5) . . . . ?
N11 C51 N10 C48 -163.1(5) . . . . ?
N11 C52 C53 C54 -178.0(7) . . . . ?
N11 C52 C57 C56 179.0(7) . . . . ?
N11 C52 C57 N12 2.5(10) . . . . ?
N12 C58 N13 C59 178.6(5) . . . . ?
N13 C58 N12 C57 173.5(6) . . . . ?
N13 C59 C61 C62 -141.4(8) . . . . ?
N13 C59 C61 C66 49.8(11) . . . . ?
N14 C67 C68 C69 177.0(4) . . . . ?
N14 C67 C72 C71 -178.4(4) . . . . ?
N14 C89 C90 C91 -177.2(4) . . . . ?
N14 C89 C94 C93 175.1(4) . . . . ?
N14 C111 C112 C113 179.5(5) . . . . ?
N14 C111 C116 C115 -177.3(4) . . . . ?
N15 C70 C71 C72 -179.3(5) . . . . ?
N15 C73 N16 C74 -167.5(5) . . . . ?
N16 C73 N15 C70 167.4(5) . . . . ?
N16 C74 C75 C76 -177.6(7) . . . . ?
N16 C74 C79 C78 -177.2(5) . . . . ?
N16 C74 C79 N17 -0.3(8) . . . . ?
N17 C80 N18 C81 177.0(5) . . . . ?
N18 C80 N17 C79 -178.8(5) . . . . ?
N18 C81 C83 C84 35.6(10) . . . . ?
N18 C81 C83 C88 -146.9(7) . . . . ?
N19 C92 C93 C94 -178.1(4) . . . . ?
N19 C95 N20 C96 174.9(5) . . . . ?
N20 C95 N19 C92 179.8(5) . . . . ?
N20 C96 C97 C98 -178.5(6) . . . . ?
N20 C96 C101 C100 177.7(5) . . . . ?
N20 C96 C101 N21 -2.3(8) . . . . ?
N21 C102 N22 C103 177.1(5) . . . . ?
N22 C102 N21 C101 -179.2(5) . . . . ?
N22 C103 C105 C106 41.3(6) . . . . ?
N22 C103 C105 C110 -139.5(5) . . . . ?
N23 C114 C115 C116 178.7(4) . . . . ?
N23 C117 N24 C118 -178.5(5) . . . . ?
N24 C117 N23 C114 -179.2(5) . . . . ?
N24 C118 C119 C120 173.8(9) . . . . ?
N24 C118 C123 C122 173.8(8) . . . . ?
N24 C118 C123 N25 12.7(11) . . . . ?
N25 C124 N26 C125 -178.0(6) . . . . ?
N26 C124 N25 C123 172.3(7) . . . . ?
N26 C125 C127 C128 -152.3(5) . . . . ?
N26 C125 C127 C132 42.3(7) . . . . ?
N27 C139 C140 C141 -165.2(8) . . . . ?
N28 C145 C146 C147 178.6(5) . . . . ?
N28 C148 C149 C150 176.4(6) . . . . ?
N28 C151 C152 C153 178.1(5) . . . . ?
N28 C154 C155 C156 177.1(6) . . . . ?
N29 C157 C158 C159 166.1(10) . . . . ?
N29 C160 C161 C162 164.8(9) . . . . ?
N29 C163 C164 C165 -178.3(8) . . . . ?
N29 C166 C167 C168 179.7(7) . . . . ?
N30 C169 C170 C171 170.6(8) . . . . ?
N30 C172 C173 C174 -169.7(11) . . . . ?
N30 C175 C176 C177 -177.0(9) . . . . ?
N30 C178 C179 C180 -174.3(8) . . . . ?
N31 C181 C182 C183 170.6(10) . . . . ?
N31 C184 C185 C186 173.0(8) . . . . ?
N31 C187 C188 C189 171.8(10) . . . . ?
N31 C190 C191 C192 164.9(11) . . . . ?
O1 C7 N2 C4 3.1(7) . . . . ?
O1 C7 N3 C8 4.6(8) . . . . ?
O2 C14 N4 C13 -3.4(9) . . . . ?
O2 C14 N5 C15 1.4(10) . . . . ?
O3 C29 N6 C26 -5.7(10) . . . . ?
O3 C29 N7 C30 -5.4(11) . . . . ?
O4 C36 N8 C35 2.7(9) . . . . ?
O4 C36 N9 C37 10.3(8) . . . . ?
O5 C51 N10 C48 17.5(9) . . . . ?
O5 C51 N11 C52 -3.5(9) . . . . ?
O6 C58 N12 C57 -2.6(9) . . . . ?
O6 C58 N13 C59 -5.6(10) . . . . ?
O7 C73 N15 C70 -14.1(8) . . . . ?
O7 C73 N16 C74 14.1(9) . . . . ?
O8 C80 N17 C79 0.8(8) . . . . ?
O8 C80 N18 C81 -2.6(8) . . . . ?
O9 C95 N19 C92 1.3(8) . . . . ?
O9 C95 N20 C96 -6.7(9) . . . . ?
O10 C102 N21 C101 -4.0(8) . . . . ?
O10 C102 N22 C103 1.9(8) . . . . ?
O11 C117 N23 C114 -2.2(9) . . . . ?
O11 C117 N24 C118 4.6(10) . . . . ?
O12 C124 N25 C123 7.3(14) . . . . ?
O12 C124 N26 C125 -11.6(11) . . . . ?

_shelx_SHELXL_version_number     2016/6

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1957114'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1.98(C66 H63 N13 O6), 3(C12 H28 N), C11.46 H26.38 N, C10.5 H21.5 N, 2(O4 P)'
_chemical_formula_sum            'C204 H294 N32 O20 P2'
_chemical_formula_weight         3576.63
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   40.912(5)
_cell_length_b                   28.685(5)
_cell_length_c                   26.497(5)
_cell_angle_alpha                90
_cell_angle_beta                 129.742(12)
_cell_angle_gamma                90
_cell_volume                     23911(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      63.48
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1137 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.7503.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7542
_exptl_transmission_factor_min   0.5647
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            169372
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        63.968
_diffrn_reflns_theta_max         63.968
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                33932
_reflns_number_total             39020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         0.457
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 12243 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2209
_refine_ls_number_reflns         39020
_refine_ls_number_restraints     475
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C158-C159
 1.54 with sigma of 0.02
 C160-C161
 1.54 with sigma of 0.02
 C161-C162
 1.54 with sigma of 0.02
 C163-C164
 1.54 with sigma of 0.02
 C164-C165
 1.54 with sigma of 0.02
 C166-C167
 1.54 with sigma of 0.02
 C167-C168
 1.54 with sigma of 0.02
 C139-C140
 1.54 with sigma of 0.02
 C140-C141
 1.54 with sigma of 0.02
 C142-C143
 1.54 with sigma of 0.02
 C133-C134
 1.54 with sigma of 0.02
 C136-C137
 1.54 with sigma of 0.02
 C175-C176
 1.54 with sigma of 0.02
 C176-C177
 1.54 with sigma of 0.02
 C178-C179
 1.54 with sigma of 0.02
 C179-C180
 1.54 with sigma of 0.02
 C169-C170
 1.54 with sigma of 0.02
 C170-C171
 1.54 with sigma of 0.02
 C172-C173
 1.54 with sigma of 0.02
 C173-C174
 1.54 with sigma of 0.02
 C151-C152
 1.54 with sigma of 0.02
 C152-C153
 1.54 with sigma of 0.02
 C148-C149
 1.54 with sigma of 0.02
 C149-C150
 1.54 with sigma of 0.02
 C154-C155
 1.54 with sigma of 0.02
 C155-C156
 1.54 with sigma of 0.02
 C145-C146
 1.54 with sigma of 0.02
 C146-C147
 1.54 with sigma of 0.02
 C190-C191
 1.54 with sigma of 0.02
 C191-C192
 1.54 with sigma of 0.02
 C187-C188
 1.54 with sigma of 0.02
 C188-C189
 1.54 with sigma of 0.02
 C184-C185
 1.54 with sigma of 0.02
 C185-C186
 1.54 with sigma of 0.02
 C181-C182
 1.54 with sigma of 0.02
 C182-C183
 1.54 with sigma of 0.02
 C157-C158
 1.54 with sigma of 0.02
 C137-C138
 1.54 with sigma of 0.02
 C143-C144
 1.54 with sigma of 0.02
 C134-C135
 1.54 with sigma of 0.02
 N29-C157
 1.45 with sigma of 0.02
 N29-C160
 1.45 with sigma of 0.02
 N29-C163
 1.45 with sigma of 0.02
 N29-C166
 1.45 with sigma of 0.02
 N27-C139
 1.45 with sigma of 0.02
 N27-C142
 1.45 with sigma of 0.02
 N27-C133
 1.45 with sigma of 0.02
 N27-C136
 1.45 with sigma of 0.02
 N30-C175
 1.45 with sigma of 0.02
 N30-C178
 1.45 with sigma of 0.02
 N30-C169
 1.45 with sigma of 0.02
 N30-C172
 1.45 with sigma of 0.02
 N28-C151
 1.45 with sigma of 0.02
 N28-C148
 1.45 with sigma of 0.02
 N28-C154
 1.45 with sigma of 0.02
 N28-C145
 1.45 with sigma of 0.02
 N31-C190
 1.45 with sigma of 0.02
 N31-C187
 1.45 with sigma of 0.02
 N31-C184
 1.45 with sigma of 0.02
 N31-C181
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C141) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(N27)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(N29)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(N28)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C181) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C184) \\sim Ueq, Uanis(C185) \\sim Ueq, Uanis(C186) \\sim Ueq,
Uanis(C187) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C189) \\sim Ueq,
Uanis(C190) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(N31)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C74) = Uanis(C75)
Uanis(C185) = Uanis(C186)
4. Others
 Sof(C162)=Sof(H16H)=Sof(H16I)=Sof(H16J)=1.5*(1-FVAR(2))
 Fixed Sof: C76(0.5) H76(0.5) C77(0.5) H77(0.5) C78(0.5) H78(0.5) C190(0.5)
 C191(0.5) H19B(0.5) H19C(0.5) C192(0.5) H19D(0.5) H19E(0.5) H19F(0.5)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C37(H37), C59(H59), C81(H81), C103(H103), C125(H125)
5.b Secondary CH2 refined with riding coordinates:
 C133(H13A,H13B), C134(H13C,H13D), C136(H13H,H13I), C137(H13J,H13K), C139(H13O,
 H13P), C140(H14A,H14B), C142(H14F,H14G), C143(H14H,H14I), C145(H14M,H14N),
 C146(H14O,H14P), C148(H14T,H14U), C149(H14V,H14W), C151(H15E,H15F), C152(H15G,
 H15H), C154(H15L,H15M), C155(H15N,H15O), C157(H15S,H15T), C158(H15U,H15V),
 C160(H16D,H16E), C161(H16F,H16G), C163(H16K,H16L), C164(H16M,H16N), C166(H16R,
 H16S), C167(H16T,H16U), C169(H16Y,H), C170(H17A,H17B), C172(H17F,H17G),
 C173(H17H,H17I), C175(H17M,H17N), C176(H17O,H17P), C178(H17T,H17U), C179(H17V,
 H17W), C181(H18E,H18F), C182(H18G,H18H), C187(H18L,H18M), C188(H18N,H18O),
 C191(H19B,H19C), C185(H18S,H18T)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50), C53(H53),
  C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C71(H71), C72(H72), C75(H75), C76(H76), C77(H77),
  C78(H78), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C90(H90),
 C91(H91), C93(H93), C94(H94), C97(H97), C98(H98), C99(H99), C100(H100),
 C106(H106), C107(H107), C108(H108), C109(H109), C110(H110), C112(H112),
 C113(H113), C115(H115), C116(H116), C119(H119), C120(H120), C121(H121),
 C122(H122), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 N2(H2A), N3(H3A), N4(H4), N5(H5A), N6(H6A), N7(H7), N8(H8), N9(H9A), N10(H10A),
  N11(H11A), N12(H12A), N13(H13), N15(H15A), N16(H16), N17(H17), N18(H18A),
 N19(H19A), N20(H20A), N21(H21A), N22(H22A), N23(H23), N24(H24A), N25(H25A),
 N26(H26)
5.d Fitted hexagon refined as free rotating group:
 C74(C75,C76,C77,C78,C79)
5.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C38(H38A,H38B,H38C), C60(H60A,H60B,H60C), C82(H82A,H82B,
 H82C), C104(H10B,H10C,H10D), C126(H12B,H12C,H12D), C135(H13E,H13F,H13G),
 C138(H13L,H13M,H13N), C141(H14C,H14D,H14E), C144(H14J,H14K,H14L), C147(H14Q,
 H14R,H14S), C150(H15B,H15C,H15D), C153(H15I,H15J,H15K), C156(H15P,H15Q,H15R),
 C159(H15W,H15X,H15Y), C162(H16H,H16I,H16J), C165(H16O,H16P,H16Q), C168(H16V,
 H16W,H16X), C171(H17C,H17D,H17E), C174(H17J,H17K,H17L), C177(H17Q,H17R,H17S),
 C180(H18B,H18C,H18D), C183(H18I,H18J,H18K), C189(H18P,H18Q,H18R), C192(H19D,
 H19E,H19F), C186(H18U,H18V,H18W)
;
_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 0.58714(17) 0.5806(2) 0.6135(3) 0.0460(13) Uani 1 1 d . . . . .
C2 C 0.59575(18) 0.5692(2) 0.5714(3) 0.0457(13) Uani 1 1 d . . . . .
H2 H 0.595335 0.537584 0.560257 0.055 Uiso 1 1 calc R . . . .
C3 C 0.60478(18) 0.6042(2) 0.5468(3) 0.0512(14) Uani 1 1 d . . . . .
H3 H 0.610615 0.595966 0.518508 0.061 Uiso 1 1 calc R . . . .
C4 C 0.6059(2) 0.6515(2) 0.5609(3) 0.0549(15) Uani 1 1 d . . . . .
C5 C 0.5980(2) 0.6627(3) 0.6038(3) 0.0643(18) Uani 1 1 d . . . . .
H5 H 0.598252 0.694255 0.614799 0.077 Uiso 1 1 calc R . . . .
C6 C 0.5900(2) 0.6271(2) 0.6303(3) 0.0587(16) Uani 1 1 d . . . . .
H6 H 0.586238 0.634940 0.661131 0.070 Uiso 1 1 calc R . . . .
C7 C 0.6208(3) 0.7310(3) 0.5435(4) 0.0712(19) Uani 1 1 d . . . . .
C8 C 0.6406(3) 0.7986(3) 0.5097(4) 0.084(2) Uani 1 1 d . . . . .
C9 C 0.6492(4) 0.8310(3) 0.5573(5) 0.104(3) Uani 1 1 d . . . . .
H9 H 0.650310 0.820592 0.592396 0.125 Uiso 1 1 calc R . . . .
C10 C 0.6558(5) 0.8768(4) 0.5532(7) 0.156(6) Uani 1 1 d . . . . .
H10 H 0.658404 0.899094 0.582079 0.187 Uiso 1 1 calc R . . . .
C11 C 0.6589(5) 0.8903(5) 0.5052(8) 0.161(7) Uani 1 1 d . . . . .
H11 H 0.668582 0.920779 0.506708 0.193 Uiso 1 1 calc R . . . .
C12 C 0.6480(4) 0.8604(4) 0.4564(7) 0.119(4) Uani 1 1 d . . . . .
H12 H 0.645504 0.871446 0.420301 0.142 Uiso 1 1 calc R . . . .
C13 C 0.6408(3) 0.8145(3) 0.4601(5) 0.087(3) Uani 1 1 d . . . . .
C14 C 0.6008(4) 0.7926(5) 0.3438(6) 0.114(4) Uani 1 1 d . . . . .
C15 C 0.5621(4) 0.7642(5) 0.2320(5) 0.117(4) Uani 1 1 d . . . . .
H15 H 0.560167 0.798244 0.222133 0.140 Uiso 1 1 calc R . . . .
C16 C 0.5805(4) 0.7397(6) 0.2022(6) 0.153(6) Uani 1 1 d . . . . .
H16A H 0.604011 0.758280 0.211883 0.229 Uiso 1 1 calc GR . . . .
H16B H 0.558110 0.736958 0.154524 0.229 Uiso 1 1 calc GR . . . .
H16C H 0.590798 0.708609 0.221429 0.229 Uiso 1 1 calc GR . . . .
C17 C 0.5184(4) 0.7486(5) 0.2025(6) 0.127(4) Uani 1 1 d . U . . .
C18 C 0.4845(5) 0.7642(6) 0.1380(7) 0.146(5) Uani 1 1 d . U . . .
H18 H 0.489682 0.785729 0.116536 0.175 Uiso 1 1 calc R . . . .
C19 C 0.4413(7) 0.7464(9) 0.1046(13) 0.203(8) Uani 1 1 d . U . . .
H19 H 0.419267 0.749492 0.058596 0.244 Uiso 1 1 calc R . . . .
C20 C 0.4347(6) 0.7261(8) 0.1420(11) 0.192(7) Uani 1 1 d . U . . .
H20 H 0.405895 0.720892 0.122896 0.230 Uiso 1 1 calc R . . . .
C21 C 0.4672(5) 0.7105(7) 0.2099(10) 0.190(7) Uani 1 1 d . U . . .
H21 H 0.461208 0.691269 0.232300 0.228 Uiso 1 1 calc R . . . .
C22 C 0.5099(4) 0.7278(6) 0.2399(8) 0.152(6) Uani 1 1 d . . . . .
H22 H 0.532129 0.724570 0.285912 0.182 Uiso 1 1 calc R . . . .
C23 C 0.55031(19) 0.5626(2) 0.6557(3) 0.0462(13) Uani 1 1 d . . . . .
C24 C 0.50861(19) 0.5741(2) 0.6063(3) 0.0538(15) Uani 1 1 d . . . . .
H24 H 0.496020 0.569975 0.561597 0.065 Uiso 1 1 calc R . . . .
C25 C 0.4855(2) 0.5917(3) 0.6230(3) 0.0615(18) Uani 1 1 d . . . . .
H25 H 0.456801 0.600724 0.589125 0.074 Uiso 1 1 calc R . . . .
C26 C 0.5026(2) 0.5967(3) 0.6878(3) 0.0621(18) Uani 1 1 d . . . . .
C27 C 0.54435(19) 0.5853(3) 0.7367(3) 0.0566(16) Uani 1 1 d . . . . .
H27 H 0.557115 0.589447 0.781436 0.068 Uiso 1 1 calc R . . . .
C28 C 0.5679(2) 0.5674(2) 0.7196(3) 0.0545(15) Uani 1 1 d . . . . .
H28 H 0.596622 0.558339 0.753159 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4815(2) 0.6084(4) 0.7554(3) 0.081(3) Uani 1 1 d . . . . .
C30 C 0.4465(3) 0.6212(5) 0.8016(4) 0.111(4) Uani 1 1 d . . . . .
C31 C 0.4820(3) 0.6303(7) 0.8670(5) 0.157(7) Uani 1 1 d . . . . .
H31 H 0.508751 0.636619 0.878441 0.188 Uiso 1 1 calc R . . . .
C32 C 0.4780(4) 0.6300(8) 0.9138(5) 0.196(10) Uani 1 1 d . . . . .
H32 H 0.502059 0.636375 0.958048 0.235 Uiso 1 1 calc R . . . .
C33 C 0.4388(4) 0.6206(8) 0.8979(5) 0.184(9) Uani 1 1 d . . . . .
H33 H 0.436553 0.620116 0.931436 0.221 Uiso 1 1 calc R . . . .
C34 C 0.4039(3) 0.6120(5) 0.8345(5) 0.126(5) Uani 1 1 d . . . . .
H34 H 0.377455 0.606052 0.824521 0.151 Uiso 1 1 calc R . . . .
C35 C 0.4059(3) 0.6117(5) 0.7843(4) 0.104(4) Uani 1 1 d . . . . .
C36 C 0.3364(3) 0.5812(3) 0.6934(4) 0.069(2) Uani 1 1 d . . . . .
C37 C 0.2707(3) 0.5544(3) 0.5917(5) 0.078(2) Uani 1 1 d . . . . .
H37 H 0.260523 0.550640 0.617229 0.094 Uiso 1 1 calc R . . . .
C38 C 0.2341(3) 0.5748(3) 0.5248(5) 0.087(2) Uani 1 1 d . . . . .
H38A H 0.222803 0.602422 0.530906 0.131 Uiso 1 1 calc GR . . . .
H38B H 0.211497 0.551510 0.499012 0.131 Uiso 1 1 calc GR . . . .
H38C H 0.244429 0.583724 0.501473 0.131 Uiso 1 1 calc GR . . . .
C39 C 0.2820(3) 0.5058(3) 0.5829(5) 0.090(3) Uani 1 1 d . U . . .
C40 C 0.2606(4) 0.4681(4) 0.5757(6) 0.118(4) Uani 1 1 d . U . . .
H40 H 0.237751 0.471200 0.576284 0.141 Uiso 1 1 calc R . . . .
C41 C 0.2712(6) 0.4229(5) 0.5673(9) 0.165(6) Uani 1 1 d . U . . .
H41 H 0.256653 0.396049 0.564744 0.198 Uiso 1 1 calc R . . . .
C42 C 0.3028(6) 0.4189(6) 0.5629(8) 0.156(6) Uani 1 1 d . U . . .
H42 H 0.309746 0.389047 0.556496 0.187 Uiso 1 1 calc R . . . .
C43 C 0.3241(4) 0.4568(4) 0.5677(5) 0.105(3) Uani 1 1 d . U . . .
H43 H 0.344766 0.453989 0.562190 0.126 Uiso 1 1 calc R . . . .
C44 C 0.3156(3) 0.4998(3) 0.5805(4) 0.089(3) Uani 1 1 d . U . . .
H44 H 0.332533 0.525865 0.587882 0.107 Uiso 1 1 calc R . . . .
C45 C 0.59989(19) 0.5055(2) 0.6706(3) 0.0502(14) Uani 1 1 d . . . . .
C46 C 0.64128(19) 0.4992(2) 0.6917(3) 0.0549(15) Uani 1 1 d . . . . .
H46 H 0.653031 0.521952 0.681278 0.066 Uiso 1 1 calc R . . . .
C47 C 0.6650(2) 0.4596(3) 0.7277(3) 0.0617(17) Uani 1 1 d . . . . .
H47 H 0.692088 0.455085 0.739424 0.074 Uiso 1 1 calc R . . . .
C48 C 0.6499(2) 0.4271(2) 0.7467(3) 0.0548(15) Uani 1 1 d . . . . .
C49 C 0.6078(2) 0.4318(2) 0.7207(3) 0.0565(15) Uani 1 1 d . . . . .
H49 H 0.595389 0.408139 0.728785 0.068 Uiso 1 1 calc R . . . .
C50 C 0.5842(2) 0.4693(2) 0.6840(3) 0.0517(14) Uani 1 1 d . . . . .
H50 H 0.555512 0.470895 0.666825 0.062 Uiso 1 1 calc R . . . .
C51 C 0.7161(3) 0.3898(3) 0.8371(4) 0.078(2) Uani 1 1 d . . . . .
C52 C 0.7734(3) 0.3494(4) 0.9399(4) 0.085(3) Uani 1 1 d . . . . .
C53 C 0.8010(3) 0.3859(5) 0.9718(5) 0.111(4) Uani 1 1 d . . . . .
H53 H 0.791836 0.416849 0.955930 0.133 Uiso 1 1 calc R . . . .
C54 C 0.8427(4) 0.3773(5) 1.0277(6) 0.138(5) Uani 1 1 d . . . . .
H54 H 0.861385 0.402888 1.051304 0.165 Uiso 1 1 calc R . . . .
C55 C 0.8574(4) 0.3327(7) 1.0496(6) 0.134(5) Uani 1 1 d . . . . .
H55 H 0.886299 0.327193 1.086616 0.160 Uiso 1 1 calc R . . . .
C56 C 0.8287(4) 0.2955(6) 1.0160(7) 0.134(5) Uani 1 1 d . . . . .
H56 H 0.838975 0.265170 1.033934 0.161 Uiso 1 1 calc R . . . .
C57 C 0.7865(3) 0.2990(4) 0.9588(5) 0.091(3) Uani 1 1 d . . . . .
C58 C 0.7695(4) 0.2227(4) 0.9142(6) 0.095(3) Uani 1 1 d . . . . .
C59 C 0.7453(5) 0.1480(4) 0.8604(7) 0.117(4) Uani 1 1 d . . . . .
H59 H 0.773241 0.136490 0.900902 0.141 Uiso 1 1 calc R . . . .
C60 C 0.7094(5) 0.1122(4) 0.8421(8) 0.148(6) Uani 1 1 d . . . . .
H60A H 0.720397 0.080346 0.850284 0.223 Uiso 1 1 calc GR . . . .
H60B H 0.684545 0.115673 0.795569 0.223 Uiso 1 1 calc GR . . . .
H60C H 0.701281 0.118627 0.869034 0.223 Uiso 1 1 calc GR . . . .
C61 C 0.7471(4) 0.1491(5) 0.8079(7) 0.121(4) Uani 1 1 d . . . . .
C62 C 0.7175(6) 0.1719(6) 0.7502(10) 0.177(8) Uani 1 1 d . . . . .
H62 H 0.697520 0.190341 0.748455 0.212 Uiso 1 1 calc R . . . .
C63 C 0.7131(7) 0.1712(8) 0.6937(10) 0.192(8) Uani 1 1 d . . . . .
H63 H 0.690530 0.185539 0.653372 0.231 Uiso 1 1 calc R . . . .
C64 C 0.7484(8) 0.1453(8) 0.7048(11) 0.178(9) Uani 1 1 d . . . . .
H64 H 0.751501 0.146438 0.672250 0.214 Uiso 1 1 calc R . . . .
C65 C 0.7748(6) 0.1214(7) 0.7568(11) 0.164(7) Uani 1 1 d . . . . .
H65 H 0.793499 0.100998 0.757730 0.197 Uiso 1 1 calc R . . . .
C66 C 0.7779(4) 0.1236(5) 0.8128(8) 0.131(4) Uani 1 1 d . . . . .
H66 H 0.800203 0.108214 0.852376 0.157 Uiso 1 1 calc R . . . .
C67 C 0.4153(2) 0.3637(2) 0.4706(3) 0.0559(15) Uani 1 1 d . . . . .
C68 C 0.4127(2) 0.3737(3) 0.4162(3) 0.0592(16) Uani 1 1 d . . . . .
H68 H 0.417579 0.404636 0.409585 0.071 Uiso 1 1 calc R . . . .
C69 C 0.4034(2) 0.3398(2) 0.3731(3) 0.0584(16) Uani 1 1 d . . . . .
H69 H 0.402774 0.347150 0.337500 0.070 Uiso 1 1 calc R . . . .
C70 C 0.3948(2) 0.2941(2) 0.3803(3) 0.0603(16) Uani 1 1 d . . . . .
C71 C 0.3949(3) 0.2847(3) 0.4315(4) 0.077(2) Uani 1 1 d . . . . .
H71 H 0.387878 0.254390 0.436436 0.093 Uiso 1 1 calc R . . . .
C72 C 0.4051(3) 0.3195(3) 0.4756(4) 0.069(2) Uani 1 1 d . . . . .
H72 H 0.405110 0.312401 0.510651 0.083 Uiso 1 1 calc R . . . .
C73 C 0.3941(4) 0.2148(3) 0.3480(5) 0.090(3) Uani 1 1 d . . . . .
C74 C 0.3955(4) 0.1389(3) 0.3027(6) 0.155(4) Uani 1 1 d . U . . .
C75 C 0.3964(4) 0.1101(4) 0.3458(6) 0.155(4) Uani 1 1 d G U . . .
H75 H 0.389027 0.122153 0.370707 0.186 Uiso 1 1 calc R . . . .
C76 C 0.4082(5) 0.0636(4) 0.3524(7) 0.126(8) Uani 0.5 1 d G U P . .
H76 H 0.408808 0.043898 0.381825 0.151 Uiso 0.5 1 calc R . P . .
C77 C 0.4190(6) 0.0460(4) 0.3159(9) 0.156(10) Uani 0.5 1 d G U P . .
H77 H 0.427028 0.014194 0.320459 0.187 Uiso 0.5 1 calc R . P . .
C78 C 0.4181(5) 0.0748(5) 0.2729(8) 0.126(8) Uani 0.5 1 d G U P . .
H78 H 0.425468 0.062743 0.247975 0.151 Uiso 0.5 1 calc R . P . .
C79 C 0.4063(5) 0.1213(4) 0.2663(6) 0.171(6) Uani 1 1 d G U . . .
C80 C 0.4192(6) 0.1455(5) 0.1899(8) 0.147(6) Uani 1 1 d . . . . .
C81 C 0.4324(4) 0.1759(4) 0.1177(6) 0.111(3) Uani 1 1 d . . . . .
H81 H 0.433424 0.141952 0.110122 0.133 Uiso 1 1 calc R . . . .
C82 C 0.4022(4) 0.1972(5) 0.0528(6) 0.119(4) Uani 1 1 d . . . . .
H82A H 0.397065 0.229595 0.057583 0.179 Uiso 1 1 calc GR . . . .
H82B H 0.375426 0.179813 0.027085 0.179 Uiso 1 1 calc GR . . . .
H82C H 0.414028 0.196378 0.030180 0.179 Uiso 1 1 calc GR . . . .
C83 C 0.4752(4) 0.1927(5) 0.1559(7) 0.148(6) Uani 1 1 d . . . . .
C84 C 0.5000(3) 0.1801(6) 0.1342(7) 0.161(7) Uani 1 1 d . . . . .
H84 H 0.489756 0.156002 0.102695 0.193 Uiso 1 1 calc R . . . .
C85 C 0.5379(4) 0.2030(6) 0.1592(8) 0.150(5) Uani 1 1 d . . . . .
H85 H 0.554910 0.191283 0.149214 0.180 Uiso 1 1 calc R . . . .
C86 C 0.5505(4) 0.2402(7) 0.1961(7) 0.180(9) Uani 1 1 d . . . . .
H86 H 0.576029 0.255565 0.211701 0.216 Uiso 1 1 calc R . . . .
C87 C 0.5260(5) 0.2575(7) 0.2127(8) 0.181(8) Uani 1 1 d . . . . .
H87 H 0.533988 0.285339 0.237535 0.217 Uiso 1 1 calc R . . . .
C88 C 0.4889(4) 0.2320(5) 0.1912(6) 0.137(5) Uani 1 1 d . . . . .
H88 H 0.472925 0.243894 0.202946 0.165 Uiso 1 1 calc R . . . .
C89 C 0.4555(2) 0.3828(2) 0.5843(3) 0.0510(14) Uani 1 1 d . . . . .
C90 C 0.4948(2) 0.3648(2) 0.6095(3) 0.0558(15) Uani 1 1 d . . . . .
H90 H 0.502827 0.364178 0.582864 0.067 Uiso 1 1 calc R . . . .
C91 C 0.5223(2) 0.3478(2) 0.6729(3) 0.0599(16) Uani 1 1 d . . . . .
H91 H 0.548674 0.334731 0.688569 0.072 Uiso 1 1 calc R . . . .
C92 C 0.5127(2) 0.3493(2) 0.7140(3) 0.0575(16) Uani 1 1 d . . . . .
C93 C 0.4727(2) 0.3663(3) 0.6895(4) 0.0655(18) Uani 1 1 d . . . . .
H93 H 0.464779 0.366581 0.716304 0.079 Uiso 1 1 calc R . . . .
C94 C 0.4444(2) 0.3832(2) 0.6241(3) 0.0593(16) Uani 1 1 d . . . . .
H94 H 0.417391 0.394954 0.607262 0.071 Uiso 1 1 calc R . . . .
C95 C 0.5486(3) 0.3479(3) 0.8331(4) 0.079(2) Uani 1 1 d . . . . .
C96 C 0.6059(3) 0.3478(3) 0.9530(4) 0.084(2) Uani 1 1 d . . . . .
C97 C 0.5874(4) 0.3797(4) 0.9678(5) 0.107(3) Uani 1 1 d . . . . .
H97 H 0.560143 0.392155 0.933476 0.129 Uiso 1 1 calc R . . . .
C98 C 0.6076(5) 0.3929(5) 1.0299(6) 0.132(5) Uani 1 1 d . . . . .
H98 H 0.593864 0.413070 1.039649 0.158 Uiso 1 1 calc R . . . .
C99 C 0.6497(4) 0.3770(5) 1.0814(5) 0.119(4) Uani 1 1 d . . . . .
H99 H 0.664589 0.387516 1.125154 0.142 Uiso 1 1 calc R . . . .
C100 C 0.6680(4) 0.3469(3) 1.0673(5) 0.098(3) Uani 1 1 d . . . . .
H100 H 0.696086 0.336115 1.101115 0.118 Uiso 1 1 calc R . . . .
C101 C 0.6462(3) 0.3317(3) 1.0044(4) 0.081(2) Uani 1 1 d . . . . .
C102 C 0.6882(3) 0.2606(3) 1.0274(4) 0.080(2) Uani 1 1 d . . . . .
C103 C 0.7251(3) 0.1910(3) 1.0363(4) 0.085(2) Uani 1 1 d . . . . .
H103 H 0.710515 0.175703 1.051007 0.102 Uiso 1 1 calc R . . . .
C104 C 0.7193(4) 0.1595(4) 0.9852(5) 0.106(3) Uani 1 1 d . . . . .
H10B H 0.688999 0.153008 0.950496 0.158 Uiso 1 1 calc GR . . . .
H10C H 0.734606 0.130205 1.005838 0.158 Uiso 1 1 calc GR . . . .
H10D H 0.730582 0.174984 0.966158 0.158 Uiso 1 1 calc GR . . . .
C105 C 0.7699(3) 0.1951(4) 1.0937(5) 0.101(3) Uani 1 1 d . . . . .
C106 C 0.7873(3) 0.1636(4) 1.1449(4) 0.095(3) Uani 1 1 d . . . . .
H106 H 0.769658 0.140781 1.142951 0.114 Uiso 1 1 calc R . . . .
C107 C 0.8318(4) 0.1654(6) 1.2007(6) 0.142(5) Uani 1 1 d . . . . .
H107 H 0.843495 0.142991 1.234705 0.171 Uiso 1 1 calc R . . . .
C108 C 0.8573(5) 0.1983(6) 1.2057(6) 0.147(6) Uani 1 1 d . . . . .
H108 H 0.886547 0.199380 1.243342 0.176 Uiso 1 1 calc R . . . .
C109 C 0.8402(4) 0.2312(6) 1.1548(6) 0.137(5) Uani 1 1 d . . . . .
H109 H 0.857680 0.254690 1.157545 0.165 Uiso 1 1 calc R . . . .
C110 C 0.7972(3) 0.2285(4) 1.1006(5) 0.099(3) Uani 1 1 d . . . . .
H110 H 0.785808 0.250579 1.066322 0.119 Uiso 1 1 calc R . . . .
C111 C 0.39956(19) 0.4366(2) 0.5001(3) 0.0502(14) Uani 1 1 d . . . . .
C112 C 0.4156(2) 0.4761(2) 0.5432(3) 0.0512(14) Uani 1 1 d . . . . .
H112 H 0.444597 0.477196 0.581567 0.061 Uiso 1 1 calc R . . . .
C113 C 0.3893(2) 0.5115(2) 0.5291(3) 0.0518(14) Uani 1 1 d . . . . .
H113 H 0.400272 0.536699 0.559101 0.062 Uiso 1 1 calc R . . . .
C114 C 0.3473(2) 0.5127(2) 0.4730(3) 0.0511(14) Uani 1 1 d . . . . .
C115 C 0.33252(19) 0.4768(2) 0.4287(3) 0.0515(14) Uani 1 1 d . . . . .
H115 H 0.304276 0.477844 0.388223 0.062 Uiso 1 1 calc R . . . .
C116 C 0.35887(19) 0.4385(2) 0.4428(3) 0.0495(13) Uani 1 1 d . . . . .
H116 H 0.348039 0.413774 0.411998 0.059 Uiso 1 1 calc R . . . .
C117 C 0.2842(2) 0.5651(2) 0.4077(3) 0.0566(15) Uani 1 1 d . . . . .
C118 C 0.2278(2) 0.6246(3) 0.3690(4) 0.070(2) Uani 1 1 d . . . . .
C119 C 0.1990(2) 0.6087(4) 0.3042(4) 0.087(3) Uani 1 1 d . . . . .
H119 H 0.206050 0.583080 0.290064 0.104 Uiso 1 1 calc R . . . .
C120 C 0.1597(3) 0.6307(4) 0.2608(4) 0.103(3) Uani 1 1 d . . . . .
H120 H 0.140119 0.620372 0.216604 0.124 Uiso 1 1 calc R . . . .
C121 C 0.1492(3) 0.6672(4) 0.2815(5) 0.100(3) Uani 1 1 d . . . . .
H121 H 0.122267 0.681939 0.251590 0.120 Uiso 1 1 calc R . . . .
C122 C 0.1770(2) 0.6823(3) 0.3443(4) 0.087(3) Uani 1 1 d . . . . .
H122 H 0.168827 0.707252 0.357679 0.104 Uiso 1 1 calc R . . . .
C123 C 0.2174(2) 0.6623(3) 0.3904(4) 0.073(2) Uani 1 1 d . . . . .
C124 C 0.2373(2) 0.6925(2) 0.4936(4) 0.0600(17) Uani 1 1 d . . . . .
C125 C 0.2645(3) 0.7208(3) 0.6009(4) 0.0705(19) Uani 1 1 d . . . . .
H125 H 0.242361 0.700586 0.595110 0.085 Uiso 1 1 calc R . . . .
C126 C 0.3064(3) 0.7120(3) 0.6690(4) 0.081(2) Uani 1 1 d . . . . .
H12B H 0.317353 0.681286 0.670226 0.122 Uiso 1 1 calc GR . . . .
H12C H 0.301853 0.712869 0.701186 0.122 Uiso 1 1 calc GR . . . .
H12D H 0.326884 0.736088 0.679713 0.122 Uiso 1 1 calc GR . . . .
C127 C 0.2510(2) 0.7697(3) 0.5932(4) 0.0681(19) Uani 1 1 d . . . . .
C128 C 0.2684(4) 0.8034(3) 0.5801(6) 0.100(3) Uani 1 1 d . . . . .
H128 H 0.287390 0.794866 0.572654 0.120 Uiso 1 1 calc R . . . .
C129 C 0.2579(4) 0.8513(4) 0.5776(7) 0.127(5) Uani 1 1 d . . . . .
H129 H 0.271193 0.874935 0.571090 0.152 Uiso 1 1 calc R . . . .
C130 C 0.2274(4) 0.8633(3) 0.5851(6) 0.099(3) Uani 1 1 d . . . . .
H130 H 0.219481 0.894894 0.582600 0.119 Uiso 1 1 calc R . . . .
C131 C 0.2101(3) 0.8290(3) 0.5959(5) 0.086(3) Uani 1 1 d . . . . .
H131 H 0.190001 0.836787 0.601365 0.103 Uiso 1 1 calc R . . . .
C132 C 0.2209(3) 0.7827(3) 0.5991(4) 0.077(2) Uani 1 1 d . . . . .
H132 H 0.207333 0.759397 0.605478 0.092 Uiso 1 1 calc R . . . .
C133 C 0.2199(3) 0.2775(4) 0.7178(4) 0.096(3) Uani 1 1 d D U . . .
H13A H 0.223768 0.310111 0.710271 0.115 Uiso 1 1 calc R . . . .
H13B H 0.193211 0.266013 0.676004 0.115 Uiso 1 1 calc R . . . .
C134 C 0.2138(4) 0.2781(5) 0.7674(5) 0.113(3) Uani 1 1 d D U . . .
H13C H 0.239402 0.291557 0.808840 0.136 Uiso 1 1 calc R . . . .
H13D H 0.210420 0.245789 0.776393 0.136 Uiso 1 1 calc R . . . .
C135 C 0.1738(4) 0.3075(6) 0.7431(7) 0.148(5) Uani 1 1 d D U . . .
H13E H 0.182104 0.340149 0.756243 0.222 Uiso 1 1 calc GR . . . .
H13F H 0.161861 0.295221 0.762805 0.222 Uiso 1 1 calc GR . . . .
H13G H 0.152418 0.305600 0.695210 0.222 Uiso 1 1 calc GR . . . .
C136 C 0.2536(3) 0.2505(3) 0.6727(4) 0.088(2) Uani 1 1 d D U . . .
H13H H 0.225183 0.239100 0.634301 0.106 Uiso 1 1 calc R . . . .
H13I H 0.274842 0.228232 0.680460 0.106 Uiso 1 1 calc R . . . .
C137 C 0.2612(4) 0.2979(4) 0.6549(5) 0.109(3) Uani 1 1 d D U . . .
H13J H 0.239032 0.320331 0.643862 0.130 Uiso 1 1 calc R . . . .
H13K H 0.289218 0.310370 0.692751 0.130 Uiso 1 1 calc R . . . .
C138 C 0.2597(3) 0.2920(3) 0.5970(5) 0.089(3) Uani 1 1 d D U . . .
H13L H 0.251281 0.259977 0.580613 0.134 Uiso 1 1 calc GR . . . .
H13M H 0.287806 0.298401 0.610586 0.134 Uiso 1 1 calc GR . . . .
H13N H 0.238910 0.313795 0.562255 0.134 Uiso 1 1 calc GR . . . .
C139 C 0.2973(3) 0.2696(4) 0.7930(4) 0.098(3) Uani 1 1 d D U . . .
H13O H 0.297864 0.265109 0.830636 0.118 Uiso 1 1 calc R . . . .
H13P H 0.297245 0.303616 0.786573 0.118 Uiso 1 1 calc R . . . .
C140 C 0.3382(3) 0.2491(4) 0.8113(5) 0.110(3) Uani 1 1 d D U . . .
H14A H 0.338239 0.214848 0.816130 0.131 Uiso 1 1 calc R . . . .
H14B H 0.339221 0.255425 0.775566 0.131 Uiso 1 1 calc R . . . .
C141 C 0.3767(3) 0.2696(5) 0.8741(5) 0.123(4) Uani 1 1 d D U . . .
H14C H 0.386036 0.297105 0.864321 0.184 Uiso 1 1 calc GR . . . .
H14D H 0.399573 0.246460 0.897267 0.184 Uiso 1 1 calc GR . . . .
H14E H 0.369630 0.278794 0.901748 0.184 Uiso 1 1 calc GR . . . .
C142 C 0.2536(3) 0.1990(3) 0.7474(4) 0.079(2) Uani 1 1 d D U . . .
H14F H 0.258459 0.198109 0.789106 0.095 Uiso 1 1 calc R . . . .
H14G H 0.276825 0.181240 0.754035 0.095 Uiso 1 1 calc R . . . .
C143 C 0.2113(3) 0.1749(3) 0.6940(4) 0.090(3) Uani 1 1 d D U . . .
H14H H 0.206434 0.174406 0.652299 0.107 Uiso 1 1 calc R . . . .
H14I H 0.187652 0.192285 0.686640 0.107 Uiso 1 1 calc R . . . .
C144 C 0.2127(3) 0.1249(3) 0.7159(4) 0.088(3) Uani 1 1 d D U . . .
H14J H 0.236287 0.107999 0.723482 0.133 Uiso 1 1 calc GR . . . .
H14K H 0.185857 0.109079 0.681544 0.133 Uiso 1 1 calc GR . . . .
H14L H 0.216722 0.125672 0.756534 0.133 Uiso 1 1 calc GR . . . .
C145 C 0.6121(4) 0.2250(4) 0.4330(7) 0.123(4) Uani 1 1 d D U . . .
H14M H 0.610443 0.241169 0.464350 0.148 Uiso 1 1 calc R . . . .
H14N H 0.641633 0.213691 0.458142 0.148 Uiso 1 1 calc R . . . .
C146 C 0.6037(4) 0.2591(5) 0.3851(7) 0.136(4) Uani 1 1 d D U . . .
H14O H 0.575816 0.274154 0.363373 0.164 Uiso 1 1 calc R . . . .
H14P H 0.602906 0.243413 0.351052 0.164 Uiso 1 1 calc R . . . .
C147 C 0.6397(4) 0.2968(5) 0.4210(7) 0.126(4) Uani 1 1 d D U . . .
H14Q H 0.667440 0.281420 0.446719 0.188 Uiso 1 1 calc GR . . . .
H14R H 0.637793 0.315152 0.450245 0.188 Uiso 1 1 calc GR . . . .
H14S H 0.636268 0.317439 0.388422 0.188 Uiso 1 1 calc GR . . . .
C148 C 0.5948(6) 0.1546(7) 0.4619(9) 0.172(6) Uani 1 1 d D U . . .
H14T H 0.575970 0.127057 0.445996 0.207 Uiso 1 1 calc R . . . .
H14U H 0.591538 0.173350 0.489839 0.207 Uiso 1 1 calc R . . . .
C149 C 0.6404(8) 0.1389(10) 0.5017(13) 0.253(11) Uani 1 1 d D U . . .
H14V H 0.660098 0.165431 0.525964 0.304 Uiso 1 1 calc R . . . .
H14W H 0.645412 0.125082 0.472961 0.304 Uiso 1 1 calc R . . . .
C150 C 0.6466(11) 0.1012(12) 0.5507(18) 0.338(18) Uani 1 1 d D U . . .
H15B H 0.622234 0.079891 0.526876 0.508 Uiso 1 1 calc GR . . . .
H15C H 0.648601 0.116860 0.585556 0.508 Uiso 1 1 calc GR . . . .
H15D H 0.672699 0.083580 0.570212 0.508 Uiso 1 1 calc GR . . . .
C151 C 0.5361(5) 0.1972(6) 0.3639(9) 0.174(6) Uani 1 1 d D U . . .
H15E H 0.518291 0.168857 0.348736 0.208 Uiso 1 1 calc R . . . .
H15F H 0.527788 0.214039 0.324568 0.208 Uiso 1 1 calc R . . . .
C152 C 0.5272(4) 0.2286(6) 0.4012(8) 0.148(5) Uani 1 1 d D U . . .
H15G H 0.538763 0.214473 0.443749 0.178 Uiso 1 1 calc R . . . .
H15H H 0.540182 0.259793 0.409304 0.178 Uiso 1 1 calc R . . . .
C153 C 0.4800(4) 0.2321(5) 0.3570(11) 0.208(9) Uani 1 1 d D U . . .
H15I H 0.468286 0.232199 0.311172 0.312 Uiso 1 1 calc GR . . . .
H15J H 0.471963 0.260990 0.366350 0.312 Uiso 1 1 calc GR . . . .
H15K H 0.468628 0.205334 0.364440 0.312 Uiso 1 1 calc GR . . . .
C154 C 0.5887(7) 0.1598(7) 0.3605(10) 0.209(8) Uani 1 1 d D U . . .
H15L H 0.619438 0.154106 0.385363 0.251 Uiso 1 1 calc R . . . .
H15M H 0.578825 0.181328 0.324011 0.251 Uiso 1 1 calc R . . . .
C155 C 0.5643(8) 0.1126(8) 0.3315(13) 0.241(10) Uani 1 1 d D U . . .
H15N H 0.569457 0.092092 0.365960 0.289 Uiso 1 1 calc R . . . .
H15O H 0.533336 0.117594 0.296826 0.289 Uiso 1 1 calc R . . . .
C156 C 0.5845(9) 0.0932(9) 0.3033(14) 0.248(10) Uani 1 1 d D U . . .
H15P H 0.570584 0.063802 0.280342 0.371 Uiso 1 1 calc GR . . . .
H15Q H 0.614868 0.087512 0.339043 0.371 Uiso 1 1 calc GR . . . .
H15R H 0.581114 0.115684 0.272382 0.371 Uiso 1 1 calc GR . . . .
C157 C 0.8572(5) 0.2810(6) 0.8917(9) 0.164(6) Uani 1 1 d D U . . .
H15S H 0.888127 0.286894 0.925026 0.196 Uiso 1 1 calc R . . . .
H15T H 0.845411 0.279609 0.914645 0.196 Uiso 1 1 calc R . . . .
C158 C 0.8503(5) 0.2346(6) 0.8593(8) 0.155(5) Uani 1 1 d D U . . .
H15U H 0.859661 0.235269 0.832894 0.186 Uiso 1 1 calc R . . . .
H15V H 0.820143 0.224840 0.831149 0.186 Uiso 1 1 calc R . . . .
C159 C 0.8799(6) 0.2014(7) 0.9219(9) 0.191(8) Uani 1 1 d D U . . .
H15W H 0.909800 0.207104 0.942996 0.287 Uiso 1 1 calc GR . . . .
H15X H 0.872880 0.168747 0.908061 0.287 Uiso 1 1 calc GR . . . .
H15Y H 0.875232 0.208036 0.953172 0.287 Uiso 1 1 calc GR . . . .
C160 C 0.8408(8) 0.3667(8) 0.8731(12) 0.228(10) Uani 1 1 d D U . . .
H16D H 0.824906 0.364461 0.889663 0.274 Uiso 1 1 calc R . . . .
H16E H 0.827010 0.391380 0.839155 0.274 Uiso 1 1 calc R . . . .
C161 C 0.8846(8) 0.3820(8) 0.9281(12) 0.240(10) Uani 1 1 d D U . . .
H16F H 0.902905 0.380426 0.915734 0.288 Uiso 1 1 calc R . . A .
H16G H 0.897333 0.362454 0.967484 0.288 Uiso 1 1 calc R . . A .
C162 C 0.8790(9) 0.4351(8) 0.9412(14) 0.120(11) Uani 0.46(3) 1 d D U P B 2
H16H H 0.884608 0.456342 0.918646 0.180 Uiso 0.46(3) 1 calc GR . P B 2
H16I H 0.899019 0.441428 0.988498 0.180 Uiso 0.46(3) 1 calc GR . P B 2
H16J H 0.849846 0.439736 0.924595 0.180 Uiso 0.46(3) 1 calc GR . P B 2
C163 C 0.8546(7) 0.3281(8) 0.8078(10) 0.197(8) Uani 1 1 d D U . . .
H16K H 0.885621 0.323886 0.842987 0.236 Uiso 1 1 calc R . . . .
H16L H 0.844818 0.300196 0.779339 0.236 Uiso 1 1 calc R . . . .
C164 C 0.8509(8) 0.3648(7) 0.7696(11) 0.207(8) Uani 1 1 d D U . . .
H16M H 0.865415 0.392126 0.798948 0.248 Uiso 1 1 calc R . . . .
H16N H 0.820307 0.372815 0.737198 0.248 Uiso 1 1 calc R . . . .
C165 C 0.8674(8) 0.3595(9) 0.7319(12) 0.227(10) Uani 1 1 d D U . . .
H16O H 0.880034 0.388967 0.733158 0.341 Uiso 1 1 calc GR . . . .
H16P H 0.843815 0.351194 0.686153 0.341 Uiso 1 1 calc GR . . . .
H16Q H 0.888997 0.334852 0.752136 0.341 Uiso 1 1 calc GR . . . .
C166 C 0.7887(7) 0.3183(11) 0.7861(12) 0.281(13) Uani 1 1 d D U . . .
H16R H 0.778161 0.348316 0.762265 0.337 Uiso 1 1 calc R . . . .
H16S H 0.784015 0.294378 0.755125 0.337 Uiso 1 1 calc R . . . .
C167 C 0.7632(5) 0.3061(6) 0.8043(8) 0.165(6) Uani 1 1 d D U . . .
H16T H 0.767020 0.330193 0.834415 0.199 Uiso 1 1 calc R . . . .
H16U H 0.773518 0.276117 0.828398 0.199 Uiso 1 1 calc R . . . .
C168 C 0.7150(4) 0.3015(6) 0.7447(6) 0.135(5) Uani 1 1 d D U . . .
H16V H 0.705122 0.329663 0.717652 0.202 Uiso 1 1 calc GR . . . .
H16W H 0.699045 0.297505 0.760477 0.202 Uiso 1 1 calc GR . . . .
H16X H 0.710311 0.274316 0.718319 0.202 Uiso 1 1 calc GR . . . .
C169 C 0.3459(7) 0.4602(6) 0.0644(9) 0.178(8) Uani 1 1 d D . . . .
H16Y H 0.352861 0.493809 0.070847 0.214 Uiso 1 1 calc R . . . .
H H 0.354641 0.447373 0.039933 0.214 Uiso 1 1 calc R . . . .
C170 C 0.3732(7) 0.4383(5) 0.1298(9) 0.159(6) Uani 1 1 d D . . . .
H17A H 0.373349 0.404214 0.124269 0.191 Uiso 1 1 calc R . . . .
H17B H 0.360466 0.443961 0.150880 0.191 Uiso 1 1 calc R . . . .
C171 C 0.4233(7) 0.4571(8) 0.1802(10) 0.219(10) Uani 1 1 d D . . . .
H17C H 0.442224 0.432290 0.186925 0.328 Uiso 1 1 calc GR . . . .
H17D H 0.431188 0.465839 0.222474 0.328 Uiso 1 1 calc GR . . . .
H17E H 0.426104 0.484359 0.160805 0.328 Uiso 1 1 calc GR . . . .
C172 C 0.2871(7) 0.4883(5) -0.0323(9) 0.188(8) Uani 1 1 d D . . . .
H17F H 0.300998 0.518914 -0.013961 0.225 Uiso 1 1 calc R . . . .
H17G H 0.256085 0.493066 -0.059124 0.225 Uiso 1 1 calc R . . . .
C173 C 0.2958(9) 0.4715(7) -0.0777(11) 0.229(11) Uani 1 1 d D . . . .
H17H H 0.273806 0.449077 -0.110553 0.275 Uiso 1 1 calc R . . . .
H17I H 0.324043 0.456461 -0.052219 0.275 Uiso 1 1 calc R . . . .
C174 C 0.2943(10) 0.5162(8) -0.1111(14) 0.277(15) Uani 1 1 d D . . . .
H17J H 0.308831 0.541448 -0.078736 0.416 Uiso 1 1 calc GR . . . .
H17K H 0.264593 0.525047 -0.146363 0.416 Uiso 1 1 calc GR . . . .
H17L H 0.308420 0.510735 -0.129560 0.416 Uiso 1 1 calc GR . . . .
C175 C 0.2904(6) 0.4061(4) 0.0043(8) 0.137(5) Uani 1 1 d D . . . .
H17M H 0.306365 0.393638 -0.009076 0.164 Uiso 1 1 calc R . . . .
H17N H 0.298438 0.387771 0.042517 0.164 Uiso 1 1 calc R . . . .
C176 C 0.2454(5) 0.4012(5) -0.0490(8) 0.132(4) Uani 1 1 d D . . . .
H17O H 0.237481 0.420238 -0.086557 0.159 Uiso 1 1 calc R . . . .
H17P H 0.229672 0.413400 -0.035058 0.159 Uiso 1 1 calc R . . . .
C177 C 0.2321(5) 0.3500(6) -0.0716(8) 0.151(5) Uani 1 1 d D . . . .
H17Q H 0.241461 0.340353 -0.096032 0.226 Uiso 1 1 calc GR . . . .
H17R H 0.201094 0.347373 -0.099922 0.226 Uiso 1 1 calc GR . . . .
H17S H 0.245273 0.329879 -0.033119 0.226 Uiso 1 1 calc GR . . . .
C178 C 0.2835(6) 0.4730(5) 0.0555(9) 0.164(6) Uani 1 1 d D . . . .
H17T H 0.252191 0.473780 0.021465 0.196 Uiso 1 1 calc R . . . .
H17U H 0.290609 0.449491 0.088540 0.196 Uiso 1 1 calc R . . . .
C179 C 0.2981(7) 0.5200(5) 0.0887(10) 0.177(7) Uani 1 1 d D . . . .
H17V H 0.329254 0.519699 0.124947 0.212 Uiso 1 1 calc R . . . .
H17W H 0.291459 0.544318 0.056838 0.212 Uiso 1 1 calc R . . . .
C180 C 0.2755(4) 0.5303(5) 0.1151(7) 0.131(4) Uani 1 1 d D . . . .
H18B H 0.246715 0.541441 0.079463 0.196 Uiso 1 1 calc GR . . . .
H18C H 0.291162 0.554266 0.149229 0.196 Uiso 1 1 calc GR . . . .
H18D H 0.273931 0.501797 0.133929 0.196 Uiso 1 1 calc GR . . . .
C181 C 0.4091(7) 0.4864(9) 0.8181(10) 0.225(9) Uani 1 1 d D U . . .
H18E H 0.381716 0.486930 0.772640 0.270 Uiso 1 1 calc R . . . .
H18F H 0.418586 0.519135 0.831580 0.270 Uiso 1 1 calc R . . . .
C182 C 0.4018(8) 0.4647(9) 0.8641(13) 0.259(11) Uani 1 1 d D U . . .
H18G H 0.428952 0.463617 0.909774 0.311 Uiso 1 1 calc R . . . .
H18H H 0.390938 0.432456 0.849982 0.311 Uiso 1 1 calc R . . . .
C183 C 0.3664(9) 0.4975(10) 0.8604(14) 0.280(13) Uani 1 1 d D U . . .
H18I H 0.339272 0.497287 0.815530 0.421 Uiso 1 1 calc GR . . . .
H18J H 0.377011 0.529604 0.873185 0.421 Uiso 1 1 calc GR . . . .
H18K H 0.362371 0.484924 0.890452 0.421 Uiso 1 1 calc GR . . . .
C187 C 0.4379(6) 0.4934(7) 0.7655(8) 0.187(7) Uani 1 1 d D U . . .
H18L H 0.410288 0.488341 0.721151 0.225 Uiso 1 1 calc R . . . .
H18M H 0.440016 0.526755 0.776643 0.225 Uiso 1 1 calc R . . . .
C188 C 0.4735(5) 0.4808(6) 0.7652(7) 0.161(6) Uani 1 1 d D U . . .
H18N H 0.477329 0.446572 0.768705 0.194 Uiso 1 1 calc R . . . .
H18O H 0.500251 0.495156 0.803613 0.194 Uiso 1 1 calc R . . . .
C189 C 0.4638(5) 0.4979(6) 0.7020(6) 0.155(6) Uani 1 1 d D U . . .
H18P H 0.451129 0.472422 0.669950 0.233 Uiso 1 1 calc GR . . . .
H18Q H 0.490263 0.507936 0.711889 0.233 Uiso 1 1 calc GR . . . .
H18R H 0.443931 0.524109 0.683912 0.233 Uiso 1 1 calc GR . . . .
C190 C 0.4300(6) 0.4184(7) 0.8017(7) 0.084(5) Uani 0.5 1 d D U P . .
C191 C 0.3892(6) 0.4066(8) 0.7360(10) 0.107(6) Uani 0.5 1 d D U P . .
H19B H 0.390094 0.415857 0.700953 0.129 Uiso 0.5 1 calc R . P . .
H19C H 0.365238 0.423061 0.728885 0.129 Uiso 0.5 1 calc R . P . .
C192 C 0.3839(9) 0.3543(10) 0.7356(15) 0.152(11) Uani 0.5 1 d D U P . .
H19D H 0.355681 0.347371 0.721700 0.227 Uiso 0.5 1 calc GR . P . .
H19E H 0.405772 0.341926 0.779878 0.227 Uiso 0.5 1 calc GR . P . .
H19F H 0.386668 0.339834 0.705091 0.227 Uiso 0.5 1 calc GR . P . .
N1 N 0.57627(15) 0.54571(18) 0.6387(2) 0.0477(11) Uani 1 1 d . . . . .
N2 N 0.61539(19) 0.6831(2) 0.5318(3) 0.0626(14) Uani 1 1 d . . . . .
H2A H 0.618206 0.671923 0.503884 0.075 Uiso 1 1 calc R . . . .
N3 N 0.6342(2) 0.7515(2) 0.5128(3) 0.0748(17) Uani 1 1 d . . . . .
H3A H 0.639462 0.732458 0.492652 0.090 Uiso 1 1 calc R . . . .
N4 N 0.6313(2) 0.7832(3) 0.4104(4) 0.087(2) Uani 1 1 d . . . . .
H4 H 0.645284 0.756740 0.422478 0.104 Uiso 1 1 calc R . . . .
N5 N 0.5937(3) 0.7593(4) 0.3028(4) 0.115(3) Uani 1 1 d . . . . .
H5A H 0.608646 0.733371 0.319175 0.137 Uiso 1 1 calc R . . . .
N6 N 0.47682(17) 0.6153(3) 0.7002(3) 0.0716(18) Uani 1 1 d . . . . .
H6A H 0.455621 0.633212 0.669594 0.086 Uiso 1 1 calc R . . . .
N7 N 0.44854(19) 0.6245(3) 0.7506(3) 0.088(2) Uani 1 1 d . . . . .
H7 H 0.427226 0.637907 0.713623 0.105 Uiso 1 1 calc R . . . .
N8 N 0.3714(2) 0.6082(3) 0.7193(3) 0.0768(18) Uani 1 1 d . . . . .
H8 H 0.371757 0.624821 0.691647 0.092 Uiso 1 1 calc R . . . .
N9 N 0.3052(2) 0.5854(2) 0.6264(3) 0.0717(16) Uani 1 1 d . . . . .
H9A H 0.306992 0.607561 0.605288 0.086 Uiso 1 1 calc R . . . .
N10 N 0.67338(19) 0.3894(2) 0.7893(3) 0.0671(15) Uani 1 1 d . . . . .
H10A H 0.659473 0.364063 0.784599 0.080 Uiso 1 1 calc R . . . .
N11 N 0.7319(2) 0.3569(3) 0.8859(3) 0.092(2) Uani 1 1 d . . . . .
H11A H 0.713075 0.338614 0.881721 0.110 Uiso 1 1 calc R . . . .
N12 N 0.7588(3) 0.2642(3) 0.9258(4) 0.091(2) Uani 1 1 d . . . . .
H12A H 0.732672 0.268119 0.910965 0.109 Uiso 1 1 calc R . . . .
N13 N 0.7364(3) 0.1939(3) 0.8755(5) 0.114(3) Uani 1 1 d . . . . .
H13 H 0.710638 0.201669 0.859795 0.136 Uiso 1 1 calc R . . . .
N14 N 0.42737(17) 0.39878(18) 0.5180(2) 0.0521(12) Uani 1 1 d . . . . .
N15 N 0.3859(2) 0.2602(2) 0.3349(3) 0.0723(17) Uani 1 1 d . . . . .
H15A H 0.374160 0.269564 0.294884 0.087 Uiso 1 1 calc R . . . .
N16 N 0.3848(3) 0.1882(2) 0.2975(5) 0.103(3) Uani 1 1 d . . . . .
H16 H 0.371342 0.201775 0.259087 0.123 Uiso 1 1 calc R . . . .
N17 N 0.4010(6) 0.1544(4) 0.2175(8) 0.188(7) Uani 1 1 d . . . . .
H17 H 0.385904 0.179989 0.206668 0.226 Uiso 1 1 calc R . . . .
N18 N 0.4158(4) 0.1791(4) 0.1541(6) 0.142(4) Uani 1 1 d . . . . .
H18A H 0.403022 0.204956 0.150973 0.171 Uiso 1 1 calc R . . . .
N19 N 0.5422(2) 0.3321(2) 0.7778(3) 0.0740(17) Uani 1 1 d . . . . .
H19A H 0.558382 0.308852 0.783608 0.089 Uiso 1 1 calc R . . . .
N20 N 0.5861(2) 0.3315(3) 0.8889(3) 0.0786(19) Uani 1 1 d . . . . .
H20A H 0.598911 0.309154 0.884702 0.094 Uiso 1 1 calc R . . . .
N21 N 0.6666(2) 0.2997(3) 0.9903(3) 0.086(2) Uani 1 1 d . . . . .
H21A H 0.665252 0.305464 0.956366 0.103 Uiso 1 1 calc R . . . .
N22 N 0.7030(2) 0.2335(3) 1.0045(3) 0.090(2) Uani 1 1 d . . . . .
H22A H 0.698985 0.242166 0.969065 0.108 Uiso 1 1 calc R . . . .
N23 N 0.32199(17) 0.5511(2) 0.4638(2) 0.0565(13) Uani 1 1 d . . . . .
H23 H 0.332200 0.567759 0.498933 0.068 Uiso 1 1 calc R . . . .
N24 N 0.26803(17) 0.6031(2) 0.4171(3) 0.0640(15) Uani 1 1 d . . . . .
H24A H 0.284095 0.615197 0.456801 0.077 Uiso 1 1 calc R . . . .
N25 N 0.24685(17) 0.6777(2) 0.4548(3) 0.0605(14) Uani 1 1 d . . . . .
H25A H 0.273750 0.678040 0.472277 0.073 Uiso 1 1 calc R . . . .
N26 N 0.2695(2) 0.7057(2) 0.5527(3) 0.0688(16) Uani 1 1 d . . . . .
H26 H 0.295043 0.705615 0.564499 0.083 Uiso 1 1 calc R . . . .
N27 N 0.2557(3) 0.2494(3) 0.7318(3) 0.089(2) Uani 1 1 d D U . . .
N28 N 0.5826(4) 0.1828(4) 0.4056(6) 0.141(4) Uani 1 1 d D U . . .
N29 N 0.8360(3) 0.3226(4) 0.8417(5) 0.112(3) Uani 1 1 d D U . . .
N30 N 0.3017(5) 0.4565(3) 0.0236(7) 0.145(5) Uani 1 1 d D . . . .
N31 N 0.4401(5) 0.4617(6) 0.8186(7) 0.189(6) Uani 1 1 d D U . . .
O1 O 0.6170(2) 0.75146(19) 0.5789(3) 0.0884(17) Uani 1 1 d . . . . .
O2 O 0.5819(3) 0.8303(3) 0.3230(4) 0.142(3) Uani 1 1 d . . . . .
O3 O 0.51286(17) 0.5883(3) 0.8046(2) 0.110(3) Uani 1 1 d . . . . .
O4 O 0.3330(2) 0.5568(2) 0.7267(3) 0.0919(18) Uani 1 1 d . . . . .
O5 O 0.74028(17) 0.4179(2) 0.8411(3) 0.0834(16) Uani 1 1 d . . . . .
O6 O 0.8079(3) 0.2157(3) 0.9367(5) 0.154(4) Uani 1 1 d . . . . .
O7 O 0.4090(3) 0.1969(2) 0.4021(4) 0.133(3) Uani 1 1 d . . . . .
O8 O 0.4435(6) 0.1118(3) 0.2055(7) 0.213(6) Uani 1 1 d . . . . .
O9 O 0.5227(2) 0.3718(2) 0.8300(3) 0.0904(19) Uani 1 1 d . . . . .
O10 O 0.69088(19) 0.2488(2) 1.0746(3) 0.0875(17) Uani 1 1 d . . . . .
O11 O 0.26614(17) 0.5455(2) 0.3536(2) 0.0763(15) Uani 1 1 d . . . . .
O12 O 0.19932(16) 0.69166(19) 0.4731(3) 0.0743(14) Uani 1 1 d . . . . .
O13 O 0.68308(19) 0.2953(2) 0.8966(3) 0.0855(17) Uani 1 1 d . . . . .
O14 O 0.63065(16) 0.30652(17) 0.7753(2) 0.0663(12) Uani 1 1 d . . . . .
O15 O 0.6549(3) 0.2260(2) 0.8223(4) 0.105(2) Uani 1 1 d . . . . .
O16 O 0.60812(18) 0.27046(19) 0.8357(3) 0.0760(14) Uani 1 1 d . . . . .
O17 O 0.33308(15) 0.69607(18) 0.5299(2) 0.0674(12) Uani 1 1 d . . . . .
O18 O 0.39724(14) 0.6452(2) 0.5763(2) 0.0680(14) Uani 1 1 d . . . . .
O19 O 0.33133(14) 0.61138(19) 0.5537(2) 0.0660(12) Uani 1 1 d . . . . .
O20 O 0.37756(16) 0.6690(2) 0.6463(2) 0.0736(14) Uani 1 1 d . . . . .
P1 P 0.64385(8) 0.27528(8) 0.83145(12) 0.0816(7) Uani 1 1 d . . . . .
P2 P 0.36057(5) 0.65478(7) 0.57683(8) 0.0612(4) Uani 1 1 d . . . . .
C184 C 0.4822(7) 0.4646(7) 0.8809(9) 0.186(7) Uani 1 1 d D U . . .
C185 C 0.4960(12) 0.5144(11) 0.9067(19) 0.367(15) Uani 1 1 d D U . . .
H18S H 0.483996 0.524725 0.927491 0.440 Uiso 1 1 calc R . . . .
H18T H 0.486803 0.536227 0.870836 0.440 Uiso 1 1 calc R . . . .
C186 C 0.5449(12) 0.5117(14) 0.9576(18) 0.367(15) Uani 1 1 d D U . . .
H18U H 0.555743 0.495213 0.938561 0.550 Uiso 1 1 calc GR . . . .
H18V H 0.553410 0.494887 0.996590 0.550 Uiso 1 1 calc GR . . . .
H18W H 0.556756 0.543305 0.970152 0.550 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
C1 C2 1.406(8) . ?
C1 C6 1.385(9) . ?
C1 N1 1.424(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(10) . ?
C4 C5 1.402(9) . ?
C4 N2 1.398(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(9) . ?
C6 H6 0.9500 . ?
C7 N2 1.394(10) . ?
C7 N3 1.370(10) . ?
C7 O1 1.197(9) . ?
C8 C9 1.419(13) . ?
C8 C13 1.396(12) . ?
C8 N3 1.388(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.359(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.41(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(14) . ?
C13 N4 1.427(13) . ?
C14 N4 1.389(13) . ?
C14 N5 1.332(16) . ?
C14 O2 1.235(13) . ?
C15 H15 1.0000 . ?
C15 C16 1.563(16) . ?
C15 C17 1.491(18) . ?
C15 N5 1.453(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.418(17) . ?
C17 C22 1.377(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.47(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.32(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.47(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.47(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(8) . ?
C23 C28 1.359(8) . ?
C23 N1 1.475(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(9) . ?
C26 C27 1.369(9) . ?
C26 N6 1.396(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(8) . ?
C28 H28 0.9500 . ?
C29 N6 1.362(9) . ?
C29 N7 1.353(9) . ?
C29 O3 1.241(9) . ?
C30 C31 1.401(13) . ?
C30 C35 1.439(13) . ?
C30 N7 1.411(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.349(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(11) . ?
C35 N8 1.365(10) . ?
C36 N8 1.367(11) . ?
C36 N9 1.376(10) . ?
C36 O4 1.202(9) . ?
C37 H37 1.0000 . ?
C37 C38 1.528(12) . ?
C37 C39 1.534(13) . ?
C37 N9 1.406(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.327(13) . ?
C39 C44 1.426(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.429(19) . ?
C41 H41 0.9500 . ?
C41 C42 1.37(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.35(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.415(8) . ?
C45 C50 1.381(9) . ?
C45 N1 1.391(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.399(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(10) . ?
C48 C49 1.393(9) . ?
C48 N10 1.408(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.356(9) . ?
C50 H50 0.9500 . ?
C51 N10 1.351(10) . ?
C51 N11 1.381(10) . ?
C51 O5 1.229(10) . ?
C52 C53 1.367(16) . ?
C52 C57 1.510(14) . ?
C52 N11 1.367(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(19) . ?
C55 H55 0.9500 . ?
C55 C56 1.41(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(16) . ?
C57 N12 1.333(13) . ?
C58 N12 1.368(13) . ?
C58 N13 1.339(15) . ?
C58 O6 1.291(12) . ?
C59 H59 1.0000 . ?
C59 C60 1.590(18) . ?
C59 C61 1.441(16) . ?
C59 N13 1.485(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.365(19) . ?
C61 C66 1.391(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.39(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.47(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.28(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.41(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.406(9) . ?
C67 C72 1.368(9) . ?
C67 N14 1.430(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.356(9) . ?
C69 H69 0.9500 . ?
C69 C70 1.403(10) . ?
C70 C71 1.382(10) . ?
C70 N15 1.403(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(10) . ?
C72 H72 0.9500 . ?
C73 N15 1.335(10) . ?
C73 N16 1.363(11) . ?
C73 O7 1.254(11) . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C74 N16 1.461(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 N17 1.504(14) . ?
C80 N17 1.360(15) . ?
C80 N18 1.294(16) . ?
C80 O8 1.254(18) . ?
C81 H81 1.0000 . ?
C81 C82 1.463(16) . ?
C81 C83 1.431(17) . ?
C81 N18 1.499(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.495(17) . ?
C83 C88 1.338(16) . ?
C84 H84 0.9500 . ?
C84 C85 1.40(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.309(18) . ?
C86 H86 0.9500 . ?
C86 C87 1.42(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.43(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.388(9) . ?
C89 C94 1.390(9) . ?
C89 N14 1.425(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.383(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.376(9) . ?
C92 C93 1.407(10) . ?
C92 N19 1.397(9) . ?
C93 H93 0.9500 . ?
C93 C94 1.418(10) . ?
C94 H94 0.9500 . ?
C95 N19 1.388(10) . ?
C95 N20 1.364(10) . ?
C95 O9 1.221(9) . ?
C96 C97 1.394(12) . ?
C96 C101 1.383(12) . ?
C96 N20 1.414(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.340(15) . ?
C98 H98 0.9500 . ?
C98 C99 1.424(16) . ?
C99 H99 0.9500 . ?
C99 C100 1.344(14) . ?
C100 H100 0.9500 . ?
C100 C101 1.366(13) . ?
C101 N21 1.441(10) . ?
C102 N21 1.376(10) . ?
C102 N22 1.343(10) . ?
C102 O10 1.232(9) . ?
C103 H103 1.0000 . ?
C103 C104 1.516(13) . ?
C103 C105 1.455(14) . ?
C103 N22 1.427(11) . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C105 C106 1.389(12) . ?
C105 C110 1.392(15) . ?
C106 H106 0.9500 . ?
C106 C107 1.437(15) . ?
C107 H107 0.9500 . ?
C107 C108 1.349(18) . ?
C108 H108 0.9500 . ?
C108 C109 1.412(17) . ?
C109 H109 0.9500 . ?
C109 C110 1.391(15) . ?
C110 H110 0.9500 . ?
C111 C112 1.434(9) . ?
C111 C116 1.359(9) . ?
C111 N14 1.417(8) . ?
C112 H112 0.9500 . ?
C112 C113 1.345(9) . ?
C113 H113 0.9500 . ?
C113 C114 1.378(9) . ?
C114 C115 1.377(9) . ?
C114 N23 1.420(8) . ?
C115 H115 0.9500 . ?
C115 C116 1.413(9) . ?
C116 H116 0.9500 . ?
C117 N23 1.349(8) . ?
C117 N24 1.379(8) . ?
C117 O11 1.249(8) . ?
C118 C119 1.400(11) . ?
C118 C123 1.408(11) . ?
C118 N24 1.425(9) . ?
C119 H119 0.9500 . ?
C119 C120 1.392(12) . ?
C120 H120 0.9500 . ?
C120 C121 1.374(14) . ?
C121 H121 0.9500 . ?
C121 C122 1.352(13) . ?
C122 H122 0.9500 . ?
C122 C123 1.404(10) . ?
C123 N25 1.390(10) . ?
C124 N25 1.379(8) . ?
C124 N26 1.301(9) . ?
C124 O12 1.278(8) . ?
C125 H125 1.0000 . ?
C125 C126 1.518(11) . ?
C125 C127 1.473(10) . ?
C125 N26 1.480(9) . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C127 C128 1.368(12) . ?
C127 C132 1.391(10) . ?
C128 H128 0.9500 . ?
C128 C129 1.429(13) . ?
C129 H129 0.9500 . ?
C129 C130 1.426(13) . ?
C130 H130 0.9500 . ?
C130 C131 1.344(13) . ?
C131 H131 0.9500 . ?
C131 C132 1.384(11) . ?
C132 H132 0.9500 . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C133 C134 1.486(12) . ?
C133 N27 1.495(12) . ?
C134 H13C 0.9900 . ?
C134 H13D 0.9900 . ?
C134 C135 1.569(15) . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C135 H13G 0.9800 . ?
C136 H13H 0.9900 . ?
C136 H13I 0.9900 . ?
C136 C137 1.535(12) . ?
C136 N27 1.511(10) . ?
C137 H13J 0.9900 . ?
C137 H13K 0.9900 . ?
C137 C138 1.503(12) . ?
C138 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C139 H13O 0.9900 . ?
C139 H13P 0.9900 . ?
C139 C140 1.533(13) . ?
C139 N27 1.528(11) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C140 C141 1.499(13) . ?
C141 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C142 H14F 0.9900 . ?
C142 H14G 0.9900 . ?
C142 C143 1.530(11) . ?
C142 N27 1.521(11) . ?
C143 H14H 0.9900 . ?
C143 H14I 0.9900 . ?
C143 C144 1.535(12) . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C145 H14M 0.9900 . ?
C145 H14N 0.9900 . ?
C145 C146 1.459(15) . ?
C145 N28 1.527(14) . ?
C146 H14O 0.9900 . ?
C146 H14P 0.9900 . ?
C146 C147 1.564(15) . ?
C147 H14Q 0.9800 . ?
C147 H14R 0.9800 . ?
C147 H14S 0.9800 . ?
C148 H14T 0.9900 . ?
C148 H14U 0.9900 . ?
C148 C149 1.51(2) . ?
C148 N28 1.477(16) . ?
C149 H14V 0.9900 . ?
C149 H14W 0.9900 . ?
C149 C150 1.58(2) . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C150 H15D 0.9800 . ?
C151 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 C152 1.542(17) . ?
C151 N28 1.523(15) . ?
C152 H15G 0.9900 . ?
C152 H15H 0.9900 . ?
C152 C153 1.492(15) . ?
C153 H15I 0.9800 . ?
C153 H15J 0.9800 . ?
C153 H15K 0.9800 . ?
C154 H15L 0.9900 . ?
C154 H15M 0.9900 . ?
C154 C155 1.56(2) . ?
C154 N28 1.519(16) . ?
C155 H15N 0.9900 . ?
C155 H15O 0.9900 . ?
C155 C156 1.53(2) . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C157 H15S 0.9900 . ?
C157 H15T 0.9900 . ?
C157 C158 1.510(17) . ?
C157 N29 1.569(16) . ?
C158 H15U 0.9900 . ?
C158 H15V 0.9900 . ?
C158 C159 1.599(17) . ?
C159 H15W 0.9800 . ?
C159 H15X 0.9800 . ?
C159 H15Y 0.9800 . ?
C160 H16D 0.9900 . ?
C160 H16E 0.9900 . ?
C160 C161 1.48(2) . ?
C160 N29 1.457(18) . ?
C161 H16F 0.9900 . ?
C161 H16G 0.9900 . ?
C161 C162 1.61(2) . ?
C162 H16H 0.9800 . ?
C162 H16I 0.9800 . ?
C162 H16J 0.9800 . ?
C163 H16K 0.9900 . ?
C163 H16L 0.9900 . ?
C163 C164 1.399(19) . ?
C163 N29 1.514(16) . ?
C164 H16M 0.9900 . ?
C164 H16N 0.9900 . ?
C164 C165 1.533(19) . ?
C165 H16O 0.9800 . ?
C165 H16P 0.9800 . ?
C165 H16Q 0.9800 . ?
C166 H16R 0.9900 . ?
C166 H16S 0.9900 . ?
C166 C167 1.44(2) . ?
C166 N29 1.51(2) . ?
C167 H16T 0.9900 . ?
C167 H16U 0.9900 . ?
C167 C168 1.555(16) . ?
C168 H16V 0.9800 . ?
C168 H16W 0.9800 . ?
C168 H16X 0.9800 . ?
C169 H16Y 0.9900 . ?
C169 H 0.9900 . ?
C169 C170 1.472(18) . ?
C169 N30 1.395(18) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C170 C171 1.668(19) . ?
C171 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C172 C173 1.534(16) . ?
C172 N30 1.499(16) . ?
C173 H17H 0.9900 . ?
C173 H17I 0.9900 . ?
C173 C174 1.537(18) . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C175 H17M 0.9900 . ?
C175 H17N 0.9900 . ?
C175 C176 1.440(16) . ?
C175 N30 1.505(14) . ?
C176 H17O 0.9900 . ?
C176 H17P 0.9900 . ?
C176 C177 1.548(17) . ?
C177 H17Q 0.9800 . ?
C177 H17R 0.9800 . ?
C177 H17S 0.9800 . ?
C178 H17T 0.9900 . ?
C178 H17U 0.9900 . ?
C178 C179 1.508(17) . ?
C178 N30 1.518(14) . ?
C179 H17V 0.9900 . ?
C179 H17W 0.9900 . ?
C179 C180 1.504(15) . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C180 H18D 0.9800 . ?
C181 H18E 0.9900 . ?
C181 H18F 0.9900 . ?
C181 C182 1.56(2) . ?
C181 N31 1.446(17) . ?
C182 H18G 0.9900 . ?
C182 H18H 0.9900 . ?
C182 C183 1.68(2) . ?
C183 H18I 0.9800 . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
C187 H18L 0.9900 . ?
C187 H18M 0.9900 . ?
C187 C188 1.503(17) . ?
C187 N31 1.628(17) . ?
C188 H18N 0.9900 . ?
C188 H18O 0.9900 . ?
C188 C189 1.533(15) . ?
C189 H18P 0.9800 . ?
C189 H18Q 0.9800 . ?
C189 H18R 0.9800 . ?
C190 C191 1.49(2) . ?
C190 N31 1.296(18) . ?
C191 H19B 0.9900 . ?
C191 H19C 0.9900 . ?
C191 C192 1.52(2) . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N11 H11A 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13 0.8800 . ?
N15 H15A 0.8800 . ?
N16 H16 0.8800 . ?
N17 H17 0.8800 . ?
N18 H18A 0.8800 . ?
N19 H19A 0.8800 . ?
N20 H20A 0.8800 . ?
N21 H21A 0.8800 . ?
N22 H22A 0.8800 . ?
N23 H23 0.8800 . ?
N24 H24A 0.8800 . ?
N25 H25A 0.8800 . ?
N26 H26 0.8800 . ?
N31 C184 1.437(18) . ?
O13 P1 1.531(7) . ?
O14 P1 1.510(5) . ?
O15 P1 1.550(6) . ?
O16 P1 1.543(5) . ?
O17 P2 1.557(5) . ?
O18 P2 1.534(4) . ?
O19 P2 1.555(6) . ?
O20 P2 1.550(5) . ?
C184 C185 1.53(2) . ?
C185 H18S 0.9900 . ?
C185 H18T 0.9900 . ?
C185 C186 1.54(2) . ?
C186 H18U 0.9800 . ?
C186 H18V 0.9800 . ?
C186 H18W 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
C2 C1 N1 121.3(6) . . ?
C6 C1 C2 117.9(5) . . ?
C6 C1 N1 120.9(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 118.2 . . ?
C2 C3 C4 123.7(6) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 117.0(6) . . ?
N2 C4 C3 117.0(5) . . ?
N2 C4 C5 125.9(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(7) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 122.8(6) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
N3 C7 N2 111.0(7) . . ?
O1 C7 N2 125.0(7) . . ?
O1 C7 N3 123.9(8) . . ?
C13 C8 C9 118.3(8) . . ?
N3 C8 C9 122.3(8) . . ?
N3 C8 C13 119.3(9) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(11) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.4(14) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(12) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(11) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 N4 119.9(7) . . ?
C12 C13 C8 121.0(12) . . ?
C12 C13 N4 119.0(10) . . ?
N5 C14 N4 116.6(10) . . ?
O2 C14 N4 122.2(14) . . ?
O2 C14 N5 121.2(11) . . ?
C16 C15 H15 106.8 . . ?
C17 C15 H15 106.8 . . ?
C17 C15 C16 113.8(12) . . ?
N5 C15 H15 106.8 . . ?
N5 C15 C16 106.8(9) . . ?
N5 C15 C17 115.3(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 117.2(13) . . ?
C22 C17 C15 121.4(11) . . ?
C22 C17 C18 120.3(13) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(17) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 121.7 . . ?
C20 C19 C18 117(2) . . ?
C20 C19 H19 121.7 . . ?
C19 C20 H20 116.7 . . ?
C19 C20 C21 127(2) . . ?
C21 C20 H20 116.7 . . ?
C20 C21 H21 123.4 . . ?
C20 C21 C22 113.2(19) . . ?
C22 C21 H21 123.4 . . ?
C17 C22 C21 121.0(16) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 N1 119.2(5) . . ?
C28 C23 C24 120.7(5) . . ?
C28 C23 N1 120.1(5) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.4(5) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.1(6) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 N6 118.1(6) . . ?
C27 C26 C25 118.9(6) . . ?
C27 C26 N6 122.8(6) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(6) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 121.0(6) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
N7 C29 N6 113.7(6) . . ?
O3 C29 N6 122.5(6) . . ?
O3 C29 N7 123.9(6) . . ?
C31 C30 C35 120.1(7) . . ?
C31 C30 N7 121.6(8) . . ?
N7 C30 C35 118.1(7) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(10) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(10) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(9) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(10) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 C30 117.3(8) . . ?
N8 C35 C30 117.8(7) . . ?
N8 C35 C34 124.5(8) . . ?
N8 C36 N9 114.0(7) . . ?
O4 C36 N8 122.5(8) . . ?
O4 C36 N9 123.4(9) . . ?
C38 C37 H37 107.7 . . ?
C38 C37 C39 109.9(8) . . ?
C39 C37 H37 107.7 . . ?
N9 C37 H37 107.7 . . ?
N9 C37 C38 110.2(7) . . ?
N9 C37 C39 113.4(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C37 121.7(10) . . ?
C40 C39 C44 117.5(10) . . ?
C44 C39 C37 120.8(8) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.5(13) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(14) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(15) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(12) . . ?
C44 C43 H43 120.1 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.2(10) . . ?
C43 C44 H44 119.4 . . ?
C50 C45 C46 116.1(6) . . ?
C50 C45 N1 121.5(5) . . ?
N1 C45 C46 122.5(6) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(6) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(6) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 C49 117.0(6) . . ?
C47 C48 N10 125.3(6) . . ?
C49 C48 N10 117.7(6) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.3(6) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 H50 118.5 . . ?
C49 C50 C45 123.1(6) . . ?
C49 C50 H50 118.5 . . ?
N10 C51 N11 115.1(8) . . ?
O5 C51 N10 125.1(8) . . ?
O5 C51 N11 119.8(8) . . ?
C53 C52 C57 123.4(9) . . ?
N11 C52 C53 120.5(10) . . ?
N11 C52 C57 116.0(10) . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(12) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.5(14) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 120.8 . . ?
C54 C55 C56 118.5(11) . . ?
C56 C55 H55 120.8 . . ?
C55 C56 H56 117.1 . . ?
C57 C56 C55 125.8(13) . . ?
C57 C56 H56 117.1 . . ?
C56 C57 C52 111.2(12) . . ?
N12 C57 C52 121.7(8) . . ?
N12 C57 C56 126.9(11) . . ?
N13 C58 N12 113.6(8) . . ?
O6 C58 N12 120.0(12) . . ?
O6 C58 N13 126.3(11) . . ?
C60 C59 H59 108.2 . . ?
C61 C59 H59 108.2 . . ?
C61 C59 C60 108.9(12) . . ?
C61 C59 N13 114.5(9) . . ?
N13 C59 H59 108.2 . . ?
N13 C59 C60 108.5(9) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C59 122.4(11) . . ?
C62 C61 C66 117.3(12) . . ?
C66 C61 C59 120.2(12) . . ?
C61 C62 H62 116.2 . . ?
C61 C62 C63 127.6(15) . . ?
C63 C62 H62 116.2 . . ?
C62 C63 H63 124.6 . . ?
C62 C63 C64 110.9(17) . . ?
C64 C63 H63 124.6 . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 122.1(15) . . ?
C65 C64 H64 118.9 . . ?
C64 C65 H65 118.1 . . ?
C64 C65 C66 123.8(17) . . ?
C66 C65 H65 118.1 . . ?
C61 C66 C65 117.4(15) . . ?
C61 C66 H66 121.3 . . ?
C65 C66 H66 121.3 . . ?
C68 C67 N14 121.0(6) . . ?
C72 C67 C68 117.5(6) . . ?
C72 C67 N14 121.5(6) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 C67 120.9(7) . . ?
C69 C68 H68 119.5 . . ?
C68 C69 H69 119.5 . . ?
C68 C69 C70 121.0(6) . . ?
C70 C69 H69 119.5 . . ?
C71 C70 C69 118.2(6) . . ?
C71 C70 N15 123.0(6) . . ?
N15 C70 C69 118.7(6) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 119.9(7) . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C71 122.2(6) . . ?
C67 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
N15 C73 N16 115.1(9) . . ?
O7 C73 N15 123.6(8) . . ?
O7 C73 N16 121.3(8) . . ?
C75 C74 C79 120.0 . . ?
C75 C74 N16 120.2(8) . . ?
C79 C74 N16 119.8(8) . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C74 C79 N17 115.6(9) . . ?
C78 C79 C74 120.0 . . ?
C78 C79 N17 124.3(9) . . ?
N18 C80 N17 114.5(13) . . ?
O8 C80 N17 124.0(15) . . ?
O8 C80 N18 120.6(13) . . ?
C82 C81 H81 106.4 . . ?
C82 C81 N18 110.0(10) . . ?
C83 C81 H81 106.4 . . ?
C83 C81 C82 114.9(13) . . ?
C83 C81 N18 112.2(11) . . ?
N18 C81 H81 106.4 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 C84 118.0(10) . . ?
C88 C83 C81 123.8(11) . . ?
C88 C83 C84 112.8(14) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 C83 121.5(13) . . ?
C85 C84 H84 119.2 . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.6(14) . . ?
C86 C85 H85 119.2 . . ?
C85 C86 H86 120.1 . . ?
C85 C86 C87 119.9(16) . . ?
C87 C86 H86 120.1 . . ?
C86 C87 H87 120.8 . . ?
C86 C87 C88 118.5(14) . . ?
C88 C87 H87 120.8 . . ?
C83 C88 C87 125.0(13) . . ?
C83 C88 H88 117.5 . . ?
C87 C88 H88 117.5 . . ?
C90 C89 C94 118.5(6) . . ?
C90 C89 N14 119.1(5) . . ?
C94 C89 N14 122.3(6) . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.6(6) . . ?
C91 C90 H90 119.7 . . ?
C90 C91 H91 119.1 . . ?
C92 C91 C90 121.8(6) . . ?
C92 C91 H91 119.1 . . ?
C91 C92 C93 118.9(6) . . ?
C91 C92 N19 118.9(6) . . ?
N19 C92 C93 122.2(6) . . ?
C92 C93 H93 120.6 . . ?
C92 C93 C94 118.8(6) . . ?
C94 C93 H93 120.6 . . ?
C89 C94 C93 121.2(6) . . ?
C89 C94 H94 119.4 . . ?
C93 C94 H94 119.4 . . ?
N20 C95 N19 110.8(7) . . ?
O9 C95 N19 122.9(8) . . ?
O9 C95 N20 126.2(7) . . ?
C97 C96 N20 123.8(8) . . ?
C101 C96 C97 117.6(8) . . ?
C101 C96 N20 118.6(7) . . ?
C96 C97 H97 119.6 . . ?
C98 C97 C96 120.8(11) . . ?
C98 C97 H97 119.6 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.3(10) . . ?
C99 C98 H98 119.9 . . ?
C98 C99 H99 120.4 . . ?
C100 C99 C98 119.1(10) . . ?
C100 C99 H99 120.4 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0(11) . . ?
C101 C100 H100 120.0 . . ?
C96 C101 N21 118.8(7) . . ?
C100 C101 C96 122.1(8) . . ?
C100 C101 N21 119.0(9) . . ?
N22 C102 N21 114.7(7) . . ?
O10 C102 N21 123.2(8) . . ?
O10 C102 N22 121.8(8) . . ?
C104 C103 H103 107.1 . . ?
C105 C103 H103 107.1 . . ?
C105 C103 C104 110.8(8) . . ?
N22 C103 H103 107.1 . . ?
N22 C103 C104 107.7(7) . . ?
N22 C103 C105 116.6(9) . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
H10B C104 H10C 109.5 . . ?
H10B C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
C106 C105 C103 119.0(11) . . ?
C106 C105 C110 116.9(10) . . ?
C110 C105 C103 124.1(8) . . ?
C105 C106 H106 119.9 . . ?
C105 C106 C107 120.2(11) . . ?
C107 C106 H106 119.9 . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.2(12) . . ?
C108 C107 H107 119.4 . . ?
C107 C108 H108 120.2 . . ?
C107 C108 C109 119.7(13) . . ?
C109 C108 H108 120.2 . . ?
C108 C109 H109 120.8 . . ?
C110 C109 C108 118.3(14) . . ?
C110 C109 H109 120.8 . . ?
C105 C110 H110 118.2 . . ?
C109 C110 C105 123.7(11) . . ?
C109 C110 H110 118.2 . . ?
C116 C111 C112 117.9(6) . . ?
C116 C111 N14 123.5(6) . . ?
N14 C111 C112 118.5(5) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 C111 119.8(6) . . ?
C113 C112 H112 120.1 . . ?
C112 C113 H113 118.5 . . ?
C112 C113 C114 122.9(6) . . ?
C114 C113 H113 118.5 . . ?
C113 C114 N23 118.4(6) . . ?
C115 C114 C113 117.6(6) . . ?
C115 C114 N23 123.9(6) . . ?
C114 C115 H115 119.6 . . ?
C114 C115 C116 120.8(6) . . ?
C116 C115 H115 119.6 . . ?
C111 C116 C115 120.5(6) . . ?
C111 C116 H116 119.7 . . ?
C115 C116 H116 119.7 . . ?
N23 C117 N24 112.4(5) . . ?
O11 C117 N23 123.4(6) . . ?
O11 C117 N24 124.2(6) . . ?
C119 C118 C123 120.6(7) . . ?
C119 C118 N24 122.8(7) . . ?
C123 C118 N24 116.6(6) . . ?
C118 C119 H119 120.4 . . ?
C120 C119 C118 119.2(9) . . ?
C120 C119 H119 120.4 . . ?
C119 C120 H120 119.8 . . ?
C121 C120 C119 120.5(9) . . ?
C121 C120 H120 119.8 . . ?
C120 C121 H121 119.9 . . ?
C122 C121 C120 120.2(8) . . ?
C122 C121 H121 119.9 . . ?
C121 C122 H122 118.8 . . ?
C121 C122 C123 122.5(9) . . ?
C123 C122 H122 118.8 . . ?
C122 C123 C118 117.0(8) . . ?
N25 C123 C118 119.4(6) . . ?
N25 C123 C122 123.6(7) . . ?
N26 C124 N25 115.9(6) . . ?
O12 C124 N25 121.6(7) . . ?
O12 C124 N26 122.4(6) . . ?
C126 C125 H125 108.0 . . ?
C127 C125 H125 108.0 . . ?
C127 C125 C126 111.1(7) . . ?
C127 C125 N26 113.9(6) . . ?
N26 C125 H125 108.0 . . ?
N26 C125 C126 107.7(6) . . ?
C125 C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
C125 C126 H12D 109.5 . . ?
H12B C126 H12C 109.5 . . ?
H12B C126 H12D 109.5 . . ?
H12C C126 H12D 109.5 . . ?
C128 C127 C125 120.0(7) . . ?
C128 C127 C132 118.6(7) . . ?
C132 C127 C125 121.4(7) . . ?
C127 C128 H128 119.8 . . ?
C127 C128 C129 120.3(8) . . ?
C129 C128 H128 119.8 . . ?
C128 C129 H129 120.4 . . ?
C130 C129 C128 119.2(10) . . ?
C130 C129 H129 120.4 . . ?
C129 C130 H130 120.7 . . ?
C131 C130 C129 118.6(9) . . ?
C131 C130 H130 120.7 . . ?
C130 C131 H131 119.1 . . ?
C130 C131 C132 121.8(8) . . ?
C132 C131 H131 119.1 . . ?
C127 C132 H132 119.3 . . ?
C131 C132 C127 121.4(8) . . ?
C131 C132 H132 119.3 . . ?
H13A C133 H13B 107.1 . . ?
C134 C133 H13A 107.7 . . ?
C134 C133 H13B 107.7 . . ?
C134 C133 N27 118.5(9) . . ?
N27 C133 H13A 107.7 . . ?
N27 C133 H13B 107.7 . . ?
C133 C134 H13C 109.3 . . ?
C133 C134 H13D 109.3 . . ?
C133 C134 C135 111.5(9) . . ?
H13C C134 H13D 108.0 . . ?
C135 C134 H13C 109.3 . . ?
C135 C134 H13D 109.3 . . ?
C134 C135 H13E 109.5 . . ?
C134 C135 H13F 109.5 . . ?
C134 C135 H13G 109.5 . . ?
H13E C135 H13F 109.5 . . ?
H13E C135 H13G 109.5 . . ?
H13F C135 H13G 109.5 . . ?
H13H C136 H13I 107.3 . . ?
C137 C136 H13H 108.1 . . ?
C137 C136 H13I 108.1 . . ?
N27 C136 H13H 108.1 . . ?
N27 C136 H13I 108.1 . . ?
N27 C136 C137 116.7(7) . . ?
C136 C137 H13J 109.8 . . ?
C136 C137 H13K 109.8 . . ?
H13J C137 H13K 108.3 . . ?
C138 C137 C136 109.3(8) . . ?
C138 C137 H13J 109.8 . . ?
C138 C137 H13K 109.8 . . ?
C137 C138 H13L 109.5 . . ?
C137 C138 H13M 109.5 . . ?
C137 C138 H13N 109.5 . . ?
H13L C138 H13M 109.5 . . ?
H13L C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
H13O C139 H13P 107.4 . . ?
C140 C139 H13O 108.3 . . ?
C140 C139 H13P 108.3 . . ?
N27 C139 H13O 108.3 . . ?
N27 C139 H13P 108.3 . . ?
N27 C139 C140 116.0(8) . . ?
C139 C140 H14A 109.4 . . ?
C139 C140 H14B 109.4 . . ?
H14A C140 H14B 108.0 . . ?
C141 C140 C139 111.0(9) . . ?
C141 C140 H14A 109.4 . . ?
C141 C140 H14B 109.4 . . ?
C140 C141 H14C 109.5 . . ?
C140 C141 H14D 109.5 . . ?
C140 C141 H14E 109.5 . . ?
H14C C141 H14D 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14F C142 H14G 107.7 . . ?
C143 C142 H14F 108.8 . . ?
C143 C142 H14G 108.8 . . ?
N27 C142 H14F 108.8 . . ?
N27 C142 H14G 108.8 . . ?
N27 C142 C143 113.8(7) . . ?
C142 C143 H14H 109.9 . . ?
C142 C143 H14I 109.9 . . ?
C142 C143 C144 109.0(7) . . ?
H14H C143 H14I 108.3 . . ?
C144 C143 H14H 109.9 . . ?
C144 C143 H14I 109.9 . . ?
C143 C144 H14J 109.5 . . ?
C143 C144 H14K 109.5 . . ?
C143 C144 H14L 109.5 . . ?
H14J C144 H14K 109.5 . . ?
H14J C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
H14M C145 H14N 107.4 . . ?
C146 C145 H14M 108.2 . . ?
C146 C145 H14N 108.2 . . ?
C146 C145 N28 116.3(12) . . ?
N28 C145 H14M 108.2 . . ?
N28 C145 H14N 108.2 . . ?
C145 C146 H14O 109.9 . . ?
C145 C146 H14P 109.9 . . ?
C145 C146 C147 109.1(11) . . ?
H14O C146 H14P 108.3 . . ?
C147 C146 H14O 109.9 . . ?
C147 C146 H14P 109.9 . . ?
C146 C147 H14Q 109.5 . . ?
C146 C147 H14R 109.5 . . ?
C146 C147 H14S 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
H14Q C147 H14S 109.5 . . ?
H14R C147 H14S 109.5 . . ?
H14T C148 H14U 108.2 . . ?
C149 C148 H14T 109.7 . . ?
C149 C148 H14U 109.7 . . ?
N28 C148 H14T 109.7 . . ?
N28 C148 H14U 109.7 . . ?
N28 C148 C149 109.7(17) . . ?
C148 C149 H14V 110.8 . . ?
C148 C149 H14W 110.8 . . ?
C148 C149 C150 105(2) . . ?
H14V C149 H14W 108.9 . . ?
C150 C149 H14V 110.8 . . ?
C150 C149 H14W 110.8 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
C149 C150 H15D 109.5 . . ?
H15B C150 H15C 109.5 . . ?
H15B C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
H15E C151 H15F 107.8 . . ?
C152 C151 H15E 109.0 . . ?
C152 C151 H15F 109.0 . . ?
N28 C151 H15E 109.0 . . ?
N28 C151 H15F 109.0 . . ?
N28 C151 C152 112.9(13) . . ?
C151 C152 H15G 110.8 . . ?
C151 C152 H15H 110.8 . . ?
H15G C152 H15H 108.9 . . ?
C153 C152 C151 104.7(14) . . ?
C153 C152 H15G 110.8 . . ?
C153 C152 H15H 110.8 . . ?
C152 C153 H15I 109.5 . . ?
C152 C153 H15J 109.5 . . ?
C152 C153 H15K 109.5 . . ?
H15I C153 H15J 109.5 . . ?
H15I C153 H15K 109.5 . . ?
H15J C153 H15K 109.5 . . ?
H15L C154 H15M 107.8 . . ?
C155 C154 H15L 109.0 . . ?
C155 C154 H15M 109.0 . . ?
N28 C154 H15L 109.0 . . ?
N28 C154 H15M 109.0 . . ?
N28 C154 C155 112.8(17) . . ?
C154 C155 H15N 111.7 . . ?
C154 C155 H15O 111.7 . . ?
H15N C155 H15O 109.5 . . ?
C156 C155 C154 100.4(18) . . ?
C156 C155 H15N 111.7 . . ?
C156 C155 H15O 111.7 . . ?
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 107.8 . . ?
C158 C157 H15S 109.0 . . ?
C158 C157 H15T 109.0 . . ?
C158 C157 N29 113.0(14) . . ?
N29 C157 H15S 109.0 . . ?
N29 C157 H15T 109.0 . . ?
C157 C158 H15U 111.5 . . ?
C157 C158 H15V 111.5 . . ?
C157 C158 C159 101.1(14) . . ?
H15U C158 H15V 109.4 . . ?
C159 C158 H15U 111.5 . . ?
C159 C158 H15V 111.6 . . ?
C158 C159 H15W 109.5 . . ?
C158 C159 H15X 109.5 . . ?
C158 C159 H15Y 109.5 . . ?
H15W C159 H15X 109.5 . . ?
H15W C159 H15Y 109.5 . . ?
H15X C159 H15Y 109.5 . . ?
H16D C160 H16E 107.3 . . ?
C161 C160 H16D 108.0 . . ?
C161 C160 H16E 108.0 . . ?
N29 C160 H16D 108.0 . . ?
N29 C160 H16E 108.1 . . ?
N29 C160 C161 117.0(19) . . ?
C160 C161 H16F 111.0 . . ?
C160 C161 H16G 111.0 . . ?
C160 C161 C162 104(2) . . ?
H16F C161 H16G 109.0 . . ?
C162 C161 H16F 111.0 . . ?
C162 C161 H16G 111.0 . . ?
C161 C162 H16H 109.5 . . ?
C161 C162 H16I 109.5 . . ?
C161 C162 H16J 109.5 . . ?
H16H C162 H16I 109.5 . . ?
H16H C162 H16J 109.5 . . ?
H16I C162 H16J 109.5 . . ?
H16K C163 H16L 105.8 . . ?
C164 C163 H16K 104.8 . . ?
C164 C163 H16L 104.8 . . ?
C164 C163 N29 129.9(19) . . ?
N29 C163 H16K 104.8 . . ?
N29 C163 H16L 104.8 . . ?
C163 C164 H16M 107.2 . . ?
C163 C164 H16N 107.2 . . ?
C163 C164 C165 120.3(18) . . ?
H16M C164 H16N 106.9 . . ?
C165 C164 H16M 107.2 . . ?
C165 C164 H16N 107.2 . . ?
C164 C165 H16O 109.5 . . ?
C164 C165 H16P 109.5 . . ?
C164 C165 H16Q 109.5 . . ?
H16O C165 H16P 109.5 . . ?
H16O C165 H16Q 109.5 . . ?
H16P C165 H16Q 109.5 . . ?
H16R C166 H16S 107.4 . . ?
C167 C166 H16R 108.2 . . ?
C167 C166 H16S 108.2 . . ?
C167 C166 N29 116.3(19) . . ?
N29 C166 H16R 108.2 . . ?
N29 C166 H16S 108.2 . . ?
C166 C167 H16T 108.9 . . ?
C166 C167 H16U 108.9 . . ?
C166 C167 C168 113.6(14) . . ?
H16T C167 H16U 107.7 . . ?
C168 C167 H16T 108.9 . . ?
C168 C167 H16U 108.9 . . ?
C167 C168 H16V 109.5 . . ?
C167 C168 H16W 109.5 . . ?
C167 C168 H16X 109.5 . . ?
H16V C168 H16W 109.5 . . ?
H16V C168 H16X 109.5 . . ?
H16W C168 H16X 109.5 . . ?
H16Y C169 H 106.8 . . ?
C170 C169 H16Y 107.1 . . ?
C170 C169 H 107.1 . . ?
N30 C169 H16Y 107.1 . . ?
N30 C169 H 107.1 . . ?
N30 C169 C170 120.9(15) . . ?
C169 C170 H17A 108.5 . . ?
C169 C170 H17B 108.5 . . ?
C169 C170 C171 115.1(15) . . ?
H17A C170 H17B 107.5 . . ?
C171 C170 H17A 108.5 . . ?
C171 C170 H17B 108.5 . . ?
C170 C171 H17C 109.5 . . ?
C170 C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
H17C C171 H17D 109.5 . . ?
H17C C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17F C172 H17G 107.4 . . ?
C173 C172 H17F 108.3 . . ?
C173 C172 H17G 108.3 . . ?
N30 C172 H17F 108.3 . . ?
N30 C172 H17G 108.3 . . ?
N30 C172 C173 115.9(13) . . ?
C172 C173 H17H 110.9 . . ?
C172 C173 H17I 110.9 . . ?
C172 C173 C174 104.3(14) . . ?
H17H C173 H17I 108.9 . . ?
C174 C173 H17H 110.9 . . ?
C174 C173 H17I 110.9 . . ?
C173 C174 H17J 109.5 . . ?
C173 C174 H17K 109.5 . . ?
C173 C174 H17L 109.5 . . ?
H17J C174 H17K 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
H17M C175 H17N 108.1 . . ?
C176 C175 H17M 109.6 . . ?
C176 C175 H17N 109.6 . . ?
C176 C175 N30 110.5(14) . . ?
N30 C175 H17M 109.5 . . ?
N30 C175 H17N 109.6 . . ?
C175 C176 H17O 109.1 . . ?
C175 C176 H17P 109.1 . . ?
C175 C176 C177 112.6(12) . . ?
H17O C176 H17P 107.8 . . ?
C177 C176 H17O 109.1 . . ?
C177 C176 H17P 109.1 . . ?
C176 C177 H17Q 109.5 . . ?
C176 C177 H17R 109.5 . . ?
C176 C177 H17S 109.5 . . ?
H17Q C177 H17R 109.5 . . ?
H17Q C177 H17S 109.5 . . ?
H17R C177 H17S 109.5 . . ?
H17T C178 H17U 107.3 . . ?
C179 C178 H17T 108.1 . . ?
C179 C178 H17U 108.1 . . ?
C179 C178 N30 116.9(12) . . ?
N30 C178 H17T 108.1 . . ?
N30 C178 H17U 108.1 . . ?
C178 C179 H17V 110.0 . . ?
C178 C179 H17W 110.0 . . ?
H17V C179 H17W 108.4 . . ?
C180 C179 C178 108.3(13) . . ?
C180 C179 H17V 110.0 . . ?
C180 C179 H17W 110.0 . . ?
C179 C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
C179 C180 H18D 109.5 . . ?
H18B C180 H18C 109.5 . . ?
H18B C180 H18D 109.5 . . ?
H18C C180 H18D 109.5 . . ?
H18E C181 H18F 107.7 . . ?
C182 C181 H18E 108.9 . . ?
C182 C181 H18F 108.7 . . ?
N31 C181 H18E 108.9 . . ?
N31 C181 H18F 108.7 . . ?
N31 C181 C182 113.7(17) . . ?
C181 C182 H18G 110.0 . . ?
C181 C182 H18H 109.9 . . ?
C181 C182 C183 108.6(16) . . ?
H18G C182 H18H 108.3 . . ?
C183 C182 H18G 110.0 . . ?
C183 C182 H18H 109.9 . . ?
C182 C183 H18I 109.5 . . ?
C182 C183 H18J 109.4 . . ?
C182 C183 H18K 109.5 . . ?
H18I C183 H18J 109.5 . . ?
H18I C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
H18L C187 H18M 108.1 . . ?
C188 C187 H18L 109.5 . . ?
C188 C187 H18M 109.5 . . ?
C188 C187 N31 110.6(13) . . ?
N31 C187 H18L 109.5 . . ?
N31 C187 H18M 109.5 . . ?
C187 C188 H18N 109.5 . . ?
C187 C188 H18O 109.5 . . ?
C187 C188 C189 110.8(13) . . ?
H18N C188 H18O 108.1 . . ?
C189 C188 H18N 109.5 . . ?
C189 C188 H18O 109.5 . . ?
C188 C189 H18P 109.5 . . ?
C188 C189 H18Q 109.5 . . ?
C188 C189 H18R 109.5 . . ?
H18P C189 H18Q 109.5 . . ?
H18P C189 H18R 109.5 . . ?
H18Q C189 H18R 109.5 . . ?
N31 C190 C191 119.6(18) . . ?
C190 C191 H19B 110.5 . . ?
C190 C191 H19C 110.5 . . ?
C190 C191 C192 106(2) . . ?
H19B C191 H19C 108.6 . . ?
C192 C191 H19B 110.5 . . ?
C192 C191 H19C 110.5 . . ?
C191 C192 H19D 109.5 . . ?
C191 C192 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
H19D C192 H19E 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C1 N1 C23 114.4(5) . . ?
C45 N1 C1 124.3(5) . . ?
C45 N1 C23 116.4(4) . . ?
C4 N2 H2A 117.3 . . ?
C7 N2 C4 125.4(6) . . ?
C7 N2 H2A 117.3 . . ?
C7 N3 C8 127.9(8) . . ?
C7 N3 H3A 116.1 . . ?
C8 N3 H3A 116.1 . . ?
C13 N4 H4 118.5 . . ?
C14 N4 C13 123.0(9) . . ?
C14 N4 H4 118.5 . . ?
C14 N5 C15 122.1(10) . . ?
C14 N5 H5A 118.9 . . ?
C15 N5 H5A 118.9 . . ?
C26 N6 H6A 117.0 . . ?
C29 N6 C26 126.0(6) . . ?
C29 N6 H6A 117.0 . . ?
C29 N7 C30 123.6(7) . . ?
C29 N7 H7 118.2 . . ?
C30 N7 H7 118.2 . . ?
C35 N8 C36 125.5(8) . . ?
C35 N8 H8 117.3 . . ?
C36 N8 H8 117.3 . . ?
C36 N9 C37 120.2(7) . . ?
C36 N9 H9A 119.9 . . ?
C37 N9 H9A 119.9 . . ?
C48 N10 H10A 118.1 . . ?
C51 N10 C48 123.7(7) . . ?
C51 N10 H10A 118.1 . . ?
C51 N11 H11A 116.0 . . ?
C52 N11 C51 127.9(9) . . ?
C52 N11 H11A 116.0 . . ?
C57 N12 C58 122.6(9) . . ?
C57 N12 H12A 118.7 . . ?
C58 N12 H12A 118.7 . . ?
C58 N13 C59 117.0(9) . . ?
C58 N13 H13 121.5 . . ?
C59 N13 H13 121.5 . . ?
C89 N14 C67 114.1(5) . . ?
C111 N14 C67 119.5(5) . . ?
C111 N14 C89 120.1(5) . . ?
C70 N15 H15A 117.6 . . ?
C73 N15 C70 124.7(7) . . ?
C73 N15 H15A 117.6 . . ?
C73 N16 C74 124.7(9) . . ?
C73 N16 H16 117.7 . . ?
C74 N16 H16 117.7 . . ?
C79 N17 H17 119.5 . . ?
C80 N17 C79 121.0(13) . . ?
C80 N17 H17 119.5 . . ?
C80 N18 C81 123.1(11) . . ?
C80 N18 H18A 118.5 . . ?
C81 N18 H18A 118.5 . . ?
C92 N19 H19A 116.8 . . ?
C95 N19 C92 126.5(6) . . ?
C95 N19 H19A 116.8 . . ?
C95 N20 C96 125.0(7) . . ?
C95 N20 H20A 117.5 . . ?
C96 N20 H20A 117.5 . . ?
C101 N21 H21A 118.4 . . ?
C102 N21 C101 123.2(6) . . ?
C102 N21 H21A 118.4 . . ?
C102 N22 C103 121.7(7) . . ?
C102 N22 H22A 119.1 . . ?
C103 N22 H22A 119.1 . . ?
C114 N23 H23 116.0 . . ?
C117 N23 C114 128.0(5) . . ?
C117 N23 H23 116.0 . . ?
C117 N24 C118 126.5(6) . . ?
C117 N24 H24A 116.8 . . ?
C118 N24 H24A 116.8 . . ?
C123 N25 H25A 117.4 . . ?
C124 N25 C123 125.3(6) . . ?
C124 N25 H25A 117.4 . . ?
C124 N26 C125 122.2(6) . . ?
C124 N26 H26 118.9 . . ?
C125 N26 H26 118.9 . . ?
C133 N27 C136 109.4(7) . . ?
C133 N27 C139 107.9(7) . . ?
C133 N27 C142 111.3(7) . . ?
C136 N27 C139 112.3(7) . . ?
C136 N27 C142 109.1(7) . . ?
C142 N27 C139 106.9(7) . . ?
C148 N28 C145 107.4(13) . . ?
C148 N28 C151 109.9(13) . . ?
C148 N28 C154 115.9(13) . . ?
C151 N28 C145 111.8(11) . . ?
C154 N28 C145 104.0(12) . . ?
C154 N28 C151 107.8(13) . . ?
C160 N29 C157 112.2(14) . . ?
C160 N29 C163 108.4(15) . . ?
C160 N29 C166 104.4(16) . . ?
C163 N29 C157 111.3(13) . . ?
C166 N29 C157 115.6(15) . . ?
C166 N29 C163 104.3(14) . . ?
C169 N30 C172 102.9(13) . . ?
C169 N30 C175 107.6(12) . . ?
C169 N30 C178 113.4(13) . . ?
C172 N30 C175 114.1(12) . . ?
C172 N30 C178 109.4(10) . . ?
C175 N30 C178 109.4(11) . . ?
C181 N31 C187 99.0(12) . . ?
C190 N31 C181 112.4(19) . . ?
C190 N31 C187 114.0(13) . . ?
C190 N31 C184 109.6(15) . . ?
C184 N31 C181 112.5(16) . . ?
C184 N31 C187 108.9(15) . . ?
O13 P1 O15 108.6(4) . . ?
O13 P1 O16 108.0(3) . . ?
O14 P1 O13 110.2(3) . . ?
O14 P1 O15 110.1(3) . . ?
O14 P1 O16 111.5(3) . . ?
O16 P1 O15 108.3(4) . . ?
O18 P2 O17 109.9(3) . . ?
O18 P2 O19 111.3(3) . . ?
O18 P2 O20 111.0(3) . . ?
O19 P2 O17 108.3(3) . . ?
O20 P2 O17 107.1(3) . . ?
O20 P2 O19 109.0(3) . . ?
N31 C184 C185 113(2) . . ?
C184 C185 H18S 110.9 . . ?
C184 C185 H18T 110.9 . . ?
C184 C185 C186 104(3) . . ?
H18S C185 H18T 108.9 . . ?
C186 C185 H18S 110.9 . . ?
C186 C185 H18T 110.9 . . ?
C185 C186 H18U 109.5 . . ?
C185 C186 H18V 109.5 . . ?
C185 C186 H18W 109.4 . . ?
H18U C186 H18V 109.5 . . ?
H18U C186 H18W 109.5 . . ?
H18V C186 H18W 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C1 C6 C5 4.5(10) . . . . ?
C2 C1 N1 C23 -153.8(5) . . . . ?
C2 C1 N1 C45 51.9(8) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C2 C3 C4 N2 -179.8(6) . . . . ?
C3 C4 C5 C6 0.4(10) . . . . ?
C3 C4 N2 C7 -175.3(7) . . . . ?
C4 C5 C6 C1 -3.3(11) . . . . ?
C5 C4 N2 C7 3.4(11) . . . . ?
C6 C1 C2 C3 -2.7(9) . . . . ?
C6 C1 N1 C23 26.9(8) . . . . ?
C6 C1 N1 C45 -127.4(7) . . . . ?
C8 C9 C10 C11 -7(2) . . . . ?
C8 C13 N4 C14 128.1(9) . . . . ?
C9 C8 C13 C12 -1.6(15) . . . . ?
C9 C8 C13 N4 -178.4(9) . . . . ?
C9 C8 N3 C7 24.1(14) . . . . ?
C9 C10 C11 C12 11(3) . . . . ?
C10 C11 C12 C13 -11(2) . . . . ?
C11 C12 C13 C8 5.8(19) . . . . ?
C11 C12 C13 N4 -177.4(12) . . . . ?
C12 C13 N4 C14 -48.7(13) . . . . ?
C13 C8 C9 C10 2.4(17) . . . . ?
C13 C8 N3 C7 -159.2(8) . . . . ?
C15 C17 C18 C19 174.8(15) . . . . ?
C15 C17 C22 C21 -177.1(14) . . . . ?
C16 C15 C17 C18 -73.0(15) . . . . ?
C16 C15 C17 C22 119.3(15) . . . . ?
C16 C15 N5 C14 143.9(11) . . . . ?
C17 C15 N5 C14 -88.5(15) . . . . ?
C17 C18 C19 C20 16(3) . . . . ?
C18 C17 C22 C21 16(2) . . . . ?
C18 C19 C20 C21 -14(4) . . . . ?
C19 C20 C21 C22 11(3) . . . . ?
C20 C21 C22 C17 -12(3) . . . . ?
C22 C17 C18 C19 -17(2) . . . . ?
C23 C24 C25 C26 -2.1(12) . . . . ?
C24 C23 C28 C27 -1.9(11) . . . . ?
C24 C23 N1 C1 71.9(7) . . . . ?
C24 C23 N1 C45 -131.6(6) . . . . ?
C24 C25 C26 C27 2.4(12) . . . . ?
C24 C25 C26 N6 179.3(7) . . . . ?
C25 C26 C27 C28 -2.3(12) . . . . ?
C25 C26 N6 C29 155.6(9) . . . . ?
C26 C27 C28 C23 2.1(11) . . . . ?
C27 C26 N6 C29 -27.5(13) . . . . ?
C28 C23 C24 C25 1.9(10) . . . . ?
C28 C23 N1 C1 -107.2(7) . . . . ?
C28 C23 N1 C45 49.3(8) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C30 C35 N8 C36 149.8(10) . . . . ?
C31 C30 C35 C34 0(2) . . . . ?
C31 C30 C35 N8 172.8(13) . . . . ?
C31 C30 N7 C29 42.5(19) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 C30 0(2) . . . . ?
C33 C34 C35 N8 -172.8(15) . . . . ?
C34 C35 N8 C36 -37.9(17) . . . . ?
C35 C30 C31 C32 0(3) . . . . ?
C35 C30 N7 C29 -142.5(11) . . . . ?
C37 C39 C40 C41 179.8(12) . . . . ?
C37 C39 C44 C43 -175.1(9) . . . . ?
C38 C37 C39 C40 -83.0(12) . . . . ?
C38 C37 C39 C44 95.6(10) . . . . ?
C38 C37 N9 C36 161.3(7) . . . . ?
C39 C37 N9 C36 -75.0(9) . . . . ?
C39 C40 C41 C42 -4(2) . . . . ?
C40 C39 C44 C43 3.5(15) . . . . ?
C40 C41 C42 C43 1(3) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C39 -5.9(17) . . . . ?
C44 C39 C40 C41 1.2(18) . . . . ?
C45 C46 C47 C48 -3.4(10) . . . . ?
C46 C45 C50 C49 6.2(9) . . . . ?
C46 C45 N1 C1 11.8(9) . . . . ?
C46 C45 N1 C23 -142.0(6) . . . . ?
C46 C47 C48 C49 8.8(10) . . . . ?
C46 C47 C48 N10 -172.0(7) . . . . ?
C47 C48 C49 C50 -6.8(10) . . . . ?
C47 C48 N10 C51 28.4(11) . . . . ?
C48 C49 C50 C45 -0.8(10) . . . . ?
C49 C48 N10 C51 -152.4(7) . . . . ?
C50 C45 C46 C47 -4.0(9) . . . . ?
C50 C45 N1 C1 -168.9(6) . . . . ?
C50 C45 N1 C23 37.2(8) . . . . ?
C52 C53 C54 C55 4(2) . . . . ?
C52 C57 N12 C58 142.9(9) . . . . ?
C53 C52 C57 C56 6.1(13) . . . . ?
C53 C52 C57 N12 -178.9(9) . . . . ?
C53 C52 N11 C51 36.2(14) . . . . ?
C53 C54 C55 C56 -3(2) . . . . ?
C54 C55 C56 C57 5(2) . . . . ?
C55 C56 C57 C52 -5.8(17) . . . . ?
C55 C56 C57 N12 179.6(12) . . . . ?
C56 C57 N12 C58 -43.0(15) . . . . ?
C57 C52 C53 C54 -5.3(16) . . . . ?
C57 C52 N11 C51 -140.6(9) . . . . ?
C59 C61 C62 C63 -172.4(18) . . . . ?
C59 C61 C66 C65 172.4(14) . . . . ?
C60 C59 C61 C62 76.2(18) . . . . ?
C60 C59 C61 C66 -99.1(15) . . . . ?
C60 C59 N13 C58 156.0(10) . . . . ?
C61 C59 N13 C58 -82.1(15) . . . . ?
C61 C62 C63 C64 -6(3) . . . . ?
C62 C61 C66 C65 -3(2) . . . . ?
C62 C63 C64 C65 10(3) . . . . ?
C63 C64 C65 C66 -11(3) . . . . ?
C64 C65 C66 C61 8(3) . . . . ?
C66 C61 C62 C63 3(3) . . . . ?
C67 C68 C69 C70 2.0(11) . . . . ?
C68 C67 C72 C71 3.5(12) . . . . ?
C68 C67 N14 C89 -139.0(7) . . . . ?
C68 C67 N14 C111 68.6(8) . . . . ?
C68 C69 C70 C71 1.7(11) . . . . ?
C68 C69 C70 N15 -179.1(7) . . . . ?
C69 C70 C71 C72 -2.8(13) . . . . ?
C69 C70 N15 C73 151.1(8) . . . . ?
C70 C71 C72 C67 0.2(14) . . . . ?
C71 C70 N15 C73 -29.7(13) . . . . ?
C72 C67 C68 C69 -4.6(11) . . . . ?
C72 C67 N14 C89 42.2(9) . . . . ?
C72 C67 N14 C111 -110.2(8) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C74 C79 N17 C80 164.9(13) . . . . ?
C75 C74 C79 C78 0.0 . . . . ?
C75 C74 C79 N17 175.5(13) . . . . ?
C75 C74 N16 C73 32.2(15) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C74 0.0 . . . . ?
C77 C78 C79 N17 -175.1(15) . . . . ?
C78 C79 N17 C80 -20(2) . . . . ?
C79 C74 C75 C76 0.0 . . . . ?
C79 C74 N16 C73 -145.4(9) . . . . ?
C81 C83 C84 C85 165.7(15) . . . . ?
C81 C83 C88 C87 -159.4(16) . . . . ?
C82 C81 C83 C84 -69.7(17) . . . . ?
C82 C81 C83 C88 82.2(19) . . . . ?
C82 C81 N18 C80 139.7(16) . . . . ?
C83 C81 N18 C80 -91.1(18) . . . . ?
C83 C84 C85 C86 -9(3) . . . . ?
C84 C83 C88 C87 -6(2) . . . . ?
C84 C85 C86 C87 1(3) . . . . ?
C85 C86 C87 C88 3(3) . . . . ?
C86 C87 C88 C83 0(3) . . . . ?
C88 C83 C84 C85 11(2) . . . . ?
C89 C90 C91 C92 -2.0(11) . . . . ?
C90 C89 C94 C93 1.0(10) . . . . ?
C90 C89 N14 C67 60.3(8) . . . . ?
C90 C89 N14 C111 -147.5(6) . . . . ?
C90 C91 C92 C93 3.4(11) . . . . ?
C90 C91 C92 N19 -179.1(7) . . . . ?
C91 C92 C93 C94 -2.5(11) . . . . ?
C91 C92 N19 C95 148.6(8) . . . . ?
C92 C93 C94 C89 0.4(11) . . . . ?
C93 C92 N19 C95 -34.0(12) . . . . ?
C94 C89 C90 C91 -0.2(10) . . . . ?
C94 C89 N14 C67 -117.6(7) . . . . ?
C94 C89 N14 C111 34.6(9) . . . . ?
C96 C97 C98 C99 4(2) . . . . ?
C96 C101 N21 C102 -136.0(9) . . . . ?
C97 C96 C101 C100 -1.5(15) . . . . ?
C97 C96 C101 N21 -178.2(9) . . . . ?
C97 C96 N20 C95 6.5(15) . . . . ?
C97 C98 C99 C100 -3(2) . . . . ?
C98 C99 C100 C101 -0.4(18) . . . . ?
C99 C100 C101 C96 2.7(16) . . . . ?
C99 C100 C101 N21 179.4(10) . . . . ?
C100 C101 N21 C102 47.2(13) . . . . ?
C101 C96 C97 C98 -2.0(17) . . . . ?
C101 C96 N20 C95 -172.7(8) . . . . ?
C103 C105 C106 C107 177.0(11) . . . . ?
C103 C105 C110 C109 -178.0(11) . . . . ?
C104 C103 C105 C106 -90.1(11) . . . . ?
C104 C103 C105 C110 88.6(13) . . . . ?
C104 C103 N22 C102 154.2(9) . . . . ?
C105 C103 N22 C102 -80.6(12) . . . . ?
C105 C106 C107 C108 2(2) . . . . ?
C106 C105 C110 C109 0.7(17) . . . . ?
C106 C107 C108 C109 -1(2) . . . . ?
C107 C108 C109 C110 0(2) . . . . ?
C108 C109 C110 C105 0(2) . . . . ?
C110 C105 C106 C107 -1.8(16) . . . . ?
C111 C112 C113 C114 -2.4(9) . . . . ?
C112 C111 C116 C115 -4.2(8) . . . . ?
C112 C111 N14 C67 -167.2(5) . . . . ?
C112 C111 N14 C89 42.0(8) . . . . ?
C112 C113 C114 C115 -2.7(9) . . . . ?
C112 C113 C114 N23 178.1(6) . . . . ?
C113 C114 C115 C116 4.4(9) . . . . ?
C113 C114 N23 C117 163.1(6) . . . . ?
C114 C115 C116 C111 -0.9(9) . . . . ?
C115 C114 N23 C117 -16.0(10) . . . . ?
C116 C111 C112 C113 5.9(9) . . . . ?
C116 C111 N14 C67 10.1(9) . . . . ?
C116 C111 N14 C89 -140.7(6) . . . . ?
C118 C119 C120 C121 -1.0(16) . . . . ?
C118 C123 N25 C124 -141.5(8) . . . . ?
C119 C118 C123 C122 0.8(13) . . . . ?
C119 C118 C123 N25 -179.4(8) . . . . ?
C119 C118 N24 C117 0.7(13) . . . . ?
C119 C120 C121 C122 0.3(18) . . . . ?
C120 C121 C122 C123 1.0(17) . . . . ?
C121 C122 C123 C118 -1.5(14) . . . . ?
C121 C122 C123 N25 178.7(9) . . . . ?
C122 C123 N25 C124 38.3(12) . . . . ?
C123 C118 C119 C120 0.4(14) . . . . ?
C123 C118 N24 C117 178.2(7) . . . . ?
C125 C127 C128 C129 -175.1(11) . . . . ?
C125 C127 C132 C131 176.0(8) . . . . ?
C126 C125 C127 C128 80.4(10) . . . . ?
C126 C125 C127 C132 -99.5(9) . . . . ?
C126 C125 N26 C124 154.2(7) . . . . ?
C127 C125 N26 C124 -82.1(10) . . . . ?
C127 C128 C129 C130 -4(2) . . . . ?
C128 C127 C132 C131 -3.9(14) . . . . ?
C128 C129 C130 C131 1.5(19) . . . . ?
C129 C130 C131 C132 -0.7(17) . . . . ?
C130 C131 C132 C127 1.8(15) . . . . ?
C132 C127 C128 C129 4.7(16) . . . . ?
C134 C133 N27 C136 175.3(9) . . . . ?
C134 C133 N27 C139 -62.3(11) . . . . ?
C134 C133 N27 C142 54.7(11) . . . . ?
C137 C136 N27 C133 65.8(11) . . . . ?
C137 C136 N27 C139 -53.9(12) . . . . ?
C137 C136 N27 C142 -172.2(9) . . . . ?
C140 C139 N27 C133 -173.3(9) . . . . ?
C140 C139 N27 C136 -52.7(12) . . . . ?
C140 C139 N27 C142 66.8(11) . . . . ?
C143 C142 N27 C133 55.6(9) . . . . ?
C143 C142 N27 C136 -65.3(10) . . . . ?
C143 C142 N27 C139 173.1(7) . . . . ?
C146 C145 N28 C148 -176.5(12) . . . . ?
C146 C145 N28 C151 -55.9(16) . . . . ?
C146 C145 N28 C154 60.1(15) . . . . ?
C149 C148 N28 C145 -60.3(18) . . . . ?
C149 C148 N28 C151 177.9(17) . . . . ?
C149 C148 N28 C154 55(2) . . . . ?
C152 C151 N28 C145 -56.3(18) . . . . ?
C152 C151 N28 C148 62.9(18) . . . . ?
C152 C151 N28 C154 -169.9(15) . . . . ?
C155 C154 N28 C145 174.8(17) . . . . ?
C155 C154 N28 C148 57(2) . . . . ?
C155 C154 N28 C151 -66(2) . . . . ?
C158 C157 N29 C160 176.6(15) . . . . ?
C158 C157 N29 C163 -61.8(17) . . . . ?
C158 C157 N29 C166 57.0(19) . . . . ?
C161 C160 N29 C157 57(2) . . . . ?
C161 C160 N29 C163 -66(3) . . . . ?
C161 C160 N29 C166 -177(2) . . . . ?
C164 C163 N29 C157 -167(2) . . . . ?
C164 C163 N29 C160 -43(3) . . . . ?
C164 C163 N29 C166 68(3) . . . . ?
C167 C166 N29 C157 49(3) . . . . ?
C167 C166 N29 C160 -75(3) . . . . ?
C167 C166 N29 C163 172(2) . . . . ?
C170 C169 N30 C172 172.8(13) . . . . ?
C170 C169 N30 C175 -66.4(16) . . . . ?
C170 C169 N30 C178 54.8(18) . . . . ?
C173 C172 N30 C169 70(2) . . . . ?
C173 C172 N30 C175 -46(2) . . . . ?
C173 C172 N30 C178 -169.2(17) . . . . ?
C176 C175 N30 C169 -167.1(12) . . . . ?
C176 C175 N30 C172 -53.6(17) . . . . ?
C176 C175 N30 C178 69.3(16) . . . . ?
C179 C178 N30 C169 49(2) . . . . ?
C179 C178 N30 C172 -65(2) . . . . ?
C179 C178 N30 C175 169.5(16) . . . . ?
C181 N31 C184 C185 -51(3) . . . . ?
C182 C181 N31 C187 179(2) . . . . ?
C182 C181 N31 C190 58(2) . . . . ?
C182 C181 N31 C184 -66(3) . . . . ?
C187 N31 C184 C185 58(3) . . . . ?
C188 C187 N31 C181 169.4(18) . . . . ?
C188 C187 N31 C190 -71(2) . . . . ?
C188 C187 N31 C184 51.8(19) . . . . ?
C190 N31 C184 C185 -177(2) . . . . ?
C191 C190 N31 C181 59(2) . . . . ?
C191 C190 N31 C187 -52(2) . . . . ?
C191 C190 N31 C184 -174.7(16) . . . . ?
N1 C1 C2 C3 178.0(5) . . . . ?
N1 C1 C6 C5 -176.1(6) . . . . ?
N1 C23 C24 C25 -177.3(6) . . . . ?
N1 C23 C28 C27 177.2(6) . . . . ?
N1 C45 C46 C47 175.3(6) . . . . ?
N1 C45 C50 C49 -173.1(6) . . . . ?
N2 C4 C5 C6 -178.4(7) . . . . ?
N2 C7 N3 C8 175.8(8) . . . . ?
N3 C7 N2 C4 173.6(6) . . . . ?
N3 C8 C9 C10 179.1(12) . . . . ?
N3 C8 C13 C12 -178.4(10) . . . . ?
N3 C8 C13 N4 4.8(13) . . . . ?
N4 C14 N5 C15 178.6(9) . . . . ?
N5 C14 N4 C13 -176.7(8) . . . . ?
N5 C15 C17 C18 163.1(12) . . . . ?
N5 C15 C17 C22 -5(2) . . . . ?
N6 C26 C27 C28 -179.1(7) . . . . ?
N6 C29 N7 C30 -180.0(10) . . . . ?
N7 C29 N6 C26 -170.4(8) . . . . ?
N7 C30 C31 C32 175.1(16) . . . . ?
N7 C30 C35 C34 -175.3(12) . . . . ?
N7 C30 C35 N8 -2.4(17) . . . . ?
N8 C36 N9 C37 169.7(6) . . . . ?
N9 C36 N8 C35 177.5(7) . . . . ?
N9 C37 C39 C40 153.1(10) . . . . ?
N9 C37 C39 C44 -28.3(12) . . . . ?
N10 C48 C49 C50 174.0(6) . . . . ?
N10 C51 N11 C52 -179.9(9) . . . . ?
N11 C51 N10 C48 160.9(7) . . . . ?
N11 C52 C53 C54 178.1(10) . . . . ?
N11 C52 C57 C56 -177.2(9) . . . . ?
N11 C52 C57 N12 -2.2(12) . . . . ?
N12 C58 N13 C59 179.9(8) . . . . ?
N13 C58 N12 C57 -174.5(8) . . . . ?
N13 C59 C61 C62 -46(2) . . . . ?
N13 C59 C61 C66 139.2(14) . . . . ?
N14 C67 C68 C69 176.6(6) . . . . ?
N14 C67 C72 C71 -177.7(8) . . . . ?
N14 C89 C90 C91 -178.2(6) . . . . ?
N14 C89 C94 C93 178.9(6) . . . . ?
N14 C111 C112 C113 -176.6(5) . . . . ?
N14 C111 C116 C115 178.5(5) . . . . ?
N15 C70 C71 C72 178.0(8) . . . . ?
N15 C73 N16 C74 172.6(9) . . . . ?
N16 C73 N15 C70 -177.1(7) . . . . ?
N16 C74 C75 C76 -177.6(13) . . . . ?
N16 C74 C79 C78 177.6(13) . . . . ?
N16 C74 C79 N17 -6.9(14) . . . . ?
N17 C80 N18 C81 -178.1(13) . . . . ?
N18 C80 N17 C79 -173.3(14) . . . . ?
N18 C81 C83 C84 163.7(14) . . . . ?
N18 C81 C83 C88 -44(2) . . . . ?
N19 C92 C93 C94 -179.9(7) . . . . ?
N19 C95 N20 C96 167.6(8) . . . . ?
N20 C95 N19 C92 -165.3(7) . . . . ?
N20 C96 C97 C98 178.7(11) . . . . ?
N20 C96 C101 C100 177.8(9) . . . . ?
N20 C96 C101 N21 1.0(13) . . . . ?
N21 C102 N22 C103 -178.4(9) . . . . ?
N22 C102 N21 C101 176.3(9) . . . . ?
N22 C103 C105 C106 146.3(9) . . . . ?
N22 C103 C105 C110 -35.0(14) . . . . ?
N23 C114 C115 C116 -176.5(6) . . . . ?
N23 C117 N24 C118 -176.1(7) . . . . ?
N24 C117 N23 C114 178.2(6) . . . . ?
N24 C118 C119 C120 177.8(9) . . . . ?
N24 C118 C123 C122 -176.7(8) . . . . ?
N24 C118 C123 N25 3.1(11) . . . . ?
N25 C124 N26 C125 -177.6(6) . . . . ?
N26 C124 N25 C123 -179.9(7) . . . . ?
N26 C125 C127 C128 -41.4(12) . . . . ?
N26 C125 C127 C132 138.7(8) . . . . ?
N27 C133 C134 C135 -177.5(10) . . . . ?
N27 C136 C137 C138 177.7(9) . . . . ?
N27 C139 C140 C141 -176.7(9) . . . . ?
N27 C142 C143 C144 -178.8(7) . . . . ?
N28 C145 C146 C147 -174.0(9) . . . . ?
N28 C148 C149 C150 -169(2) . . . . ?
N28 C151 C152 C153 -170.7(14) . . . . ?
N28 C154 C155 C156 -167.3(19) . . . . ?
N29 C157 C158 C159 173.0(12) . . . . ?
N29 C160 C161 C162 169.1(19) . . . . ?
N29 C163 C164 C165 -171(2) . . . . ?
N29 C166 C167 C168 -179.1(17) . . . . ?
N30 C169 C170 C171 -164.3(13) . . . . ?
N30 C172 C173 C174 -159(2) . . . . ?
N30 C175 C176 C177 179.0(11) . . . . ?
N30 C178 C179 C180 178.3(14) . . . . ?
N31 C181 C182 C183 178(2) . . . . ?
N31 C187 C188 C189 161.5(14) . . . . ?
N31 C190 C191 C192 -171.7(17) . . . . ?
N31 C184 C185 C186 -160(2) . . . . ?
O1 C7 N2 C4 -1.8(13) . . . . ?
O1 C7 N3 C8 -8.6(14) . . . . ?
O2 C14 N4 C13 4.9(15) . . . . ?
O2 C14 N5 C15 -3.0(17) . . . . ?
O3 C29 N6 C26 8.4(16) . . . . ?
O3 C29 N7 C30 1.2(17) . . . . ?
O4 C36 N8 C35 -1.0(12) . . . . ?
O4 C36 N9 C37 -11.9(11) . . . . ?
O5 C51 N10 C48 -15.8(13) . . . . ?
O5 C51 N11 C52 -3.0(14) . . . . ?
O6 C58 N12 C57 1.5(14) . . . . ?
O6 C58 N13 C59 4.2(15) . . . . ?
O7 C73 N15 C70 3.4(15) . . . . ?
O7 C73 N16 C74 -7.8(16) . . . . ?
O8 C80 N17 C79 -5(3) . . . . ?
O8 C80 N18 C81 13(3) . . . . ?
O9 C95 N19 C92 17.4(14) . . . . ?
O9 C95 N20 C96 -15.2(15) . . . . ?
O10 C102 N21 C101 2.1(15) . . . . ?
O10 C102 N22 C103 -4.2(15) . . . . ?
O11 C117 N23 C114 -1.4(11) . . . . ?
O11 C117 N24 C118 3.5(12) . . . . ?
O12 C124 N25 C123 2.6(11) . . . . ?
O12 C124 N26 C125 -0.1(11) . . . . ?

_shelx_SHELXL_version_number     2016/6

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1955280'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H57 N13 O6, 3(C8 H20 N), O4 P'
_chemical_formula_sum            'C87 H117 N16 O10 P'
_chemical_formula_weight         1577.93
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      tetragonal
_space_group_IT_number           112
_space_group_name_H-M_alt        'P -4 2 c'
_space_group_name_Hall           'P -4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y, -z+1/2'
'-y, -x, z+1/2'
'-x, y, -z+1/2'
'y, x, z+1/2'

_cell_length_a                   25.958(3)
_cell_length_b                   25.958(3)
_cell_length_c                   28.548(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19236(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1026 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8764.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6600
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            360239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.520
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      158.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17288
_reflns_number_total             17683
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         0.696
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 7722 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         17683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1480P)²+4.4950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.1955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C80) = Uanis(C81)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C36(H36A,H36B), C57(H57A,H57B), C64(H64A,H64B), C66(H66A,
 H66B), C68(H68A,H68B), C70(H70A,H70B), C72(H72A,H72B), C74(H74A,H74B),
 C76(H76A,H76B), C78(H78A,H78B), C80(H80A,H80B), C82(H82A,H82B), C84(H84A,H84B),
  C86(H86A,H86B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C51(H51),
  C52(H52), C53(H53), C54(H54), C59(H59), C60(H60), C61(H61), C62(H62),
 C63(H63), N2(H2A), N3(H3A), N4(H4), N5(H5A), N6(H6A), N7(H7), N8(H8), N9(H9A),
 N10(H10A), N11(H11A), N12(H12A), N13(H13)
3.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C79(H79A,
 H79B,H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C),
 C87(H87A,H87B,H87C)
;
_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 0.47166(12) 0.09232(14) 0.14445(12) 0.0409(7) Uani 1 1 d . . . . .
C2 C 0.51729(12) 0.11684(14) 0.15825(12) 0.0427(7) Uani 1 1 d . . . . .
H2 H 0.522316 0.126109 0.190118 0.051 Uiso 1 1 calc R . . . .
C3 C 0.55464(13) 0.12743(15) 0.12576(13) 0.0441(7) Uani 1 1 d . . . . .
H3 H 0.584458 0.145908 0.135248 0.053 Uiso 1 1 calc R . . . .
C4 C 0.55023(12) 0.11195(13) 0.07929(12) 0.0406(6) Uani 1 1 d . . . . .
C5 C 0.50728(14) 0.08253(15) 0.06692(13) 0.0466(7) Uani 1 1 d . . . . .
H5 H 0.504762 0.068250 0.036366 0.056 Uiso 1 1 calc R . . . .
C6 C 0.46855(13) 0.07423(14) 0.09911(13) 0.0449(7) Uani 1 1 d . . . . .
H6 H 0.438830 0.055496 0.089777 0.054 Uiso 1 1 calc R . . . .
C7 C 0.58535(14) 0.13057(17) 0.00073(13) 0.0493(8) Uani 1 1 d . . . . .
C8 C 0.63011(16) 0.16961(19) -0.06717(15) 0.0570(9) Uani 1 1 d . . . . .
C9 C 0.5895(2) 0.1678(3) -0.09889(19) 0.0825(16) Uani 1 1 d . . . . .
H9 H 0.556327 0.157569 -0.088376 0.099 Uiso 1 1 calc R . . . .
C10 C 0.5965(3) 0.1806(4) -0.1453(2) 0.100(2) Uani 1 1 d . . . . .
H10 H 0.568581 0.178324 -0.166672 0.121 Uiso 1 1 calc R . . . .
C11 C 0.6453(3) 0.1972(3) -0.1608(2) 0.0936(19) Uani 1 1 d . . . . .
H11 H 0.650492 0.207504 -0.192356 0.112 Uiso 1 1 calc R . . . .
C12 C 0.6858(2) 0.1982(2) -0.12863(18) 0.0759(13) Uani 1 1 d . . . . .
H12 H 0.718795 0.209270 -0.138968 0.091 Uiso 1 1 calc R . . . .
C13 C 0.67994(16) 0.18392(18) -0.08301(16) 0.0571(9) Uani 1 1 d . . . . .
C14 C 0.77126(15) 0.18301(15) -0.06051(14) 0.0497(8) Uani 1 1 d . . . . .
C15 C 0.85642(15) 0.18616(17) -0.02606(15) 0.0555(9) Uani 1 1 d . . . . .
H15A H 0.871589 0.202054 0.002286 0.067 Uiso 1 1 calc R . . . .
H15B H 0.866587 0.207521 -0.053257 0.067 Uiso 1 1 calc R . . . .
C16 C 0.87919(13) 0.13282(15) -0.03209(13) 0.0469(8) Uani 1 1 d . . . . .
C17 C 0.8737(2) 0.0959(2) 0.00279(16) 0.0687(12) Uani 1 1 d . . . . .
H17 H 0.854582 0.104085 0.030182 0.082 Uiso 1 1 calc R . . . .
C18 C 0.8952(2) 0.0476(2) -0.00144(19) 0.0724(12) Uani 1 1 d . . . . .
H18 H 0.891709 0.023078 0.023073 0.087 Uiso 1 1 calc R . . . .
C19 C 0.92184(19) 0.0352(2) -0.0414(2) 0.0719(12) Uani 1 1 d . . . . .
H19 H 0.935546 0.001570 -0.045303 0.086 Uiso 1 1 calc R . . . .
C20 C 0.92859(18) 0.07124(19) -0.07555(19) 0.0659(11) Uani 1 1 d . . . . .
H20 H 0.948095 0.062853 -0.102652 0.079 Uiso 1 1 calc R . . . .
C21 C 0.90741(15) 0.11987(17) -0.07122(14) 0.0518(8) Uani 1 1 d . . . . .
H21 H 0.912360 0.144532 -0.095394 0.062 Uiso 1 1 calc R . . . .
C22 C 0.38997(13) 0.05094(13) 0.16244(11) 0.0405(7) Uani 1 1 d . . . . .
C23 C 0.39833(12) -0.00208(14) 0.16129(12) 0.0413(7) Uani 1 1 d . . . . .
H23 H 0.430908 -0.015669 0.170072 0.050 Uiso 1 1 calc R . . . .
C24 C 0.35899(13) -0.03517(13) 0.14727(12) 0.0418(7) Uani 1 1 d . . . . .
H24 H 0.364981 -0.071274 0.146694 0.050 Uiso 1 1 calc R . . . .
C25 C 0.31152(13) -0.01625(13) 0.13424(11) 0.0402(7) Uani 1 1 d . . . . .
C26 C 0.30367(13) 0.03709(14) 0.13356(13) 0.0441(7) Uani 1 1 d . . . . .
H26 H 0.271582 0.050731 0.123453 0.053 Uiso 1 1 calc R . . . .
C27 C 0.34271(13) 0.06994(14) 0.14763(13) 0.0451(7) Uani 1 1 d . . . . .
H27 H 0.337075 0.106097 0.147136 0.054 Uiso 1 1 calc R . . . .
C28 C 0.22238(13) -0.04499(14) 0.13053(12) 0.0422(7) Uani 1 1 d . . . . .
C29 C 0.13895(13) -0.08969(16) 0.12660(13) 0.0477(8) Uani 1 1 d . . . . .
C30 C 0.10863(17) -0.0476(2) 0.1344(2) 0.0686(12) Uani 1 1 d . . . . .
H30 H 0.123019 -0.014283 0.130174 0.082 Uiso 1 1 calc R . . . .
C31 C 0.0575(2) -0.0517(3) 0.1483(3) 0.0861(17) Uani 1 1 d . . . . .
H31 H 0.037579 -0.021817 0.154596 0.103 Uiso 1 1 calc R . . . .
C32 C 0.03676(19) -0.0997(3) 0.1527(3) 0.0891(18) Uani 1 1 d . . . . .
H32 H 0.002057 -0.103419 0.162716 0.107 Uiso 1 1 calc R . . . .
C33 C 0.06506(18) -0.1421(2) 0.1430(2) 0.0757(14) Uani 1 1 d . . . . .
H33 H 0.049168 -0.175009 0.145069 0.091 Uiso 1 1 calc R . . . .
C34 C 0.11659(15) -0.13926(17) 0.12995(14) 0.0540(9) Uani 1 1 d . . . . .
C35 C 0.1355(2) -0.23183(19) 0.13424(16) 0.0647(11) Uani 1 1 d . . . . .
C36 C 0.1689(3) -0.3165(2) 0.1424(2) 0.0872(16) Uani 1 1 d . . . . .
H36A H 0.141314 -0.319805 0.166170 0.105 Uiso 1 1 calc R . . . .
H36B H 0.201048 -0.330045 0.156285 0.105 Uiso 1 1 calc R . . . .
C37 C 0.1550(3) -0.3487(3) 0.1010(3) 0.096(2) Uani 1 1 d . . . . .
C38 C 0.1368(3) -0.3989(3) 0.1105(5) 0.139(4) Uani 1 1 d . . . . .
H38 H 0.131614 -0.411093 0.141531 0.167 Uiso 1 1 calc R . . . .
C39 C 0.1266(5) -0.4299(5) 0.0706(10) 0.221(11) Uani 1 1 d . . . . .
H39 H 0.114606 -0.464085 0.075536 0.265 Uiso 1 1 calc R . . . .
C40 C 0.1334(6) -0.4128(9) 0.0240(8) 0.231(12) Uani 1 1 d . . . . .
H40 H 0.127047 -0.434383 -0.002238 0.277 Uiso 1 1 calc R . . . .
C41 C 0.1481(4) -0.3678(9) 0.0198(6) 0.236(11) Uani 1 1 d . . . . .
H41 H 0.150046 -0.354384 -0.011146 0.283 Uiso 1 1 calc R . . . .
C42 C 0.1624(3) -0.3338(4) 0.0571(3) 0.101(2) Uani 1 1 d . . . . .
H42 H 0.177024 -0.301073 0.050494 0.121 Uiso 1 1 calc R . . . .
C43 C 0.41706(12) 0.12307(14) 0.20972(12) 0.0419(7) Uani 1 1 d . . . . .
C44 C 0.43366(16) 0.17374(16) 0.20876(14) 0.0523(9) Uani 1 1 d . . . . .
H44 H 0.456369 0.184253 0.184471 0.063 Uiso 1 1 calc R . . . .
C45 C 0.41874(16) 0.20902(16) 0.24119(14) 0.0546(9) Uani 1 1 d . . . . .
H45 H 0.433249 0.242608 0.240480 0.065 Uiso 1 1 calc R . . . .
C46 C 0.38313(13) 0.19700(15) 0.27493(12) 0.0439(7) Uani 1 1 d . . . . .
C47 C 0.36639(12) 0.14621(14) 0.27798(11) 0.0411(7) Uani 1 1 d . . . . .
H47 H 0.342701 0.136598 0.301792 0.049 Uiso 1 1 calc R . . . .
C48 C 0.38393(12) 0.10964(14) 0.24665(12) 0.0424(7) Uani 1 1 d . . . . .
H48 H 0.373403 0.074805 0.250152 0.051 Uiso 1 1 calc R . . . .
C49 C 0.35854(16) 0.28371(16) 0.30296(14) 0.0532(8) Uani 1 1 d . . . . .
C50 C 0.3096(3) 0.3551(2) 0.3387(2) 0.093(2) Uani 1 1 d . . . . .
C51 C 0.3056(4) 0.3882(3) 0.3011(4) 0.135(4) Uani 1 1 d . . . . .
H51 H 0.317194 0.376599 0.271351 0.162 Uiso 1 1 calc R . . . .
C52 C 0.2861(6) 0.4361(4) 0.3045(4) 0.173(6) Uani 1 1 d . . . . .
H52 H 0.284301 0.457879 0.277839 0.207 Uiso 1 1 calc R . . . .
C53 C 0.2685(7) 0.4530(4) 0.3483(6) 0.222(10) Uani 1 1 d . . . . .
H53 H 0.255461 0.486999 0.351971 0.267 Uiso 1 1 calc R . . . .
C54 C 0.2704(4) 0.4201(3) 0.3858(3) 0.133(4) Uani 1 1 d . . . . .
H54 H 0.254622 0.430181 0.414364 0.159 Uiso 1 1 calc R . . . .
C55 C 0.2946(3) 0.3724(2) 0.3832(3) 0.096(2) Uani 1 1 d . . . . .
C56 C 0.3110(3) 0.35256(19) 0.4658(2) 0.0786(14) Uani 1 1 d . . . . .
C57 C 0.3372(3) 0.3188(2) 0.5415(2) 0.0867(16) Uani 1 1 d . . . . .
H57A H 0.358252 0.350556 0.542835 0.104 Uiso 1 1 calc R . . . .
H57B H 0.360107 0.289411 0.549037 0.104 Uiso 1 1 calc R . . . .
C58 C 0.2963(3) 0.32197(19) 0.5777(2) 0.0806(16) Uani 1 1 d . . . . .
C59 C 0.2462(2) 0.3084(2) 0.5693(2) 0.0755(13) Uani 1 1 d . . . . .
H59 H 0.236266 0.297781 0.538765 0.091 Uiso 1 1 calc R . . . .
C60 C 0.2099(3) 0.3101(3) 0.6045(2) 0.0862(16) Uani 1 1 d . . . . .
H60 H 0.175172 0.301284 0.597725 0.103 Uiso 1 1 calc R . . . .
C61 C 0.2232(3) 0.3243(3) 0.6498(3) 0.0941(18) Uani 1 1 d . . . . .
H61 H 0.198569 0.323310 0.674397 0.113 Uiso 1 1 calc R . . . .
C62 C 0.2727(3) 0.3398(3) 0.6582(2) 0.0889(17) Uani 1 1 d . . . . .
H62 H 0.281434 0.352189 0.688480 0.107 Uiso 1 1 calc R . . . .
C63 C 0.3104(2) 0.3381(2) 0.6240(2) 0.0767(13) Uani 1 1 d . . . . .
H63 H 0.344892 0.347505 0.631087 0.092 Uiso 1 1 calc R . . . .
C64 C 0.0352(2) 0.3319(2) 0.0098(2) 0.0768(14) Uani 1 1 d . . . . .
H64A H 0.061936 0.353050 0.025253 0.092 Uiso 1 1 calc R . . . .
H64B H 0.052393 0.311394 -0.014944 0.092 Uiso 1 1 calc R . . . .
C65 C -0.0032(3) 0.3677(2) -0.0134(2) 0.0897(16) Uani 1 1 d . . . . .
H65A H -0.029761 0.347361 -0.029330 0.135 Uiso 1 1 calc GR . . . .
H65B H 0.014640 0.389435 -0.036322 0.135 Uiso 1 1 calc GR . . . .
H65C H -0.019383 0.389567 0.010426 0.135 Uiso 1 1 calc GR . . . .
C66 C -0.0115(2) 0.3228(2) 0.0859(2) 0.0790(14) Uani 1 1 d . . . . .
H66A H -0.027126 0.297405 0.107468 0.095 Uiso 1 1 calc R . . . .
H66B H -0.039584 0.344706 0.073481 0.095 Uiso 1 1 calc R . . . .
C67 C 0.0255(4) 0.3565(3) 0.1134(3) 0.118(3) Uani 1 1 d . . . . .
H67A H 0.046553 0.334864 0.134031 0.176 Uiso 1 1 calc GR . . . .
H67B H 0.005865 0.381146 0.132377 0.176 Uiso 1 1 calc GR . . . .
H67C H 0.047891 0.375273 0.091711 0.176 Uiso 1 1 calc GR . . . .
C68 C -0.02908(17) 0.26178(19) 0.02394(18) 0.0635(10) Uani 1 1 d . . . . .
H68A H -0.042368 0.237431 0.047747 0.076 Uiso 1 1 calc R . . . .
H68B H -0.057935 0.284422 0.014441 0.076 Uiso 1 1 calc R . . . .
C69 C -0.0113(2) 0.2316(2) -0.0181(2) 0.0733(12) Uani 1 1 d . . . . .
H69A H 0.009210 0.253976 -0.038515 0.110 Uiso 1 1 calc GR . . . .
H69B H -0.041339 0.218854 -0.035355 0.110 Uiso 1 1 calc GR . . . .
H69C H 0.009752 0.202434 -0.007761 0.110 Uiso 1 1 calc GR . . . .
C70 C 0.05726(17) 0.2601(2) 0.06181(18) 0.0654(11) Uani 1 1 d . . . . .
H70A H 0.072575 0.243705 0.033768 0.079 Uiso 1 1 calc R . . . .
H70B H 0.084128 0.282007 0.076262 0.079 Uiso 1 1 calc R . . . .
C71 C 0.0429(2) 0.2189(2) 0.0957(2) 0.0729(12) Uani 1 1 d . . . . .
H71A H 0.027093 0.234522 0.123473 0.109 Uiso 1 1 calc GR . . . .
H71B H 0.073874 0.199868 0.105028 0.109 Uiso 1 1 calc GR . . . .
H71C H 0.018369 0.195250 0.080994 0.109 Uiso 1 1 calc GR . . . .
C72 C 0.1649(3) 0.1750(4) 0.1924(3) 0.114(3) Uani 1 1 d . . . . .
H72A H 0.151057 0.152035 0.167696 0.137 Uiso 1 1 calc R . . . .
H72B H 0.194844 0.193658 0.179218 0.137 Uiso 1 1 calc R . . . .
C73 C 0.1211(3) 0.2159(5) 0.2078(4) 0.129(3) Uani 1 1 d . . . . .
H73A H 0.087825 0.198275 0.210326 0.193 Uiso 1 1 calc GR . . . .
H73B H 0.118736 0.243255 0.184254 0.193 Uiso 1 1 calc GR . . . .
H73C H 0.130198 0.230936 0.238184 0.193 Uiso 1 1 calc GR . . . .
C74 C 0.1342(4) 0.1067(5) 0.2511(3) 0.131(3) Uani 1 1 d . . . . .
H74A H 0.146730 0.084173 0.276612 0.158 Uiso 1 1 calc R . . . .
H74B H 0.105784 0.128170 0.263471 0.158 Uiso 1 1 calc R . . . .
C75 C 0.1152(4) 0.0748(5) 0.2116(3) 0.140(4) Uani 1 1 d . . . . .
H75A H 0.106805 0.097120 0.185021 0.210 Uiso 1 1 calc GR . . . .
H75B H 0.084345 0.055990 0.221445 0.210 Uiso 1 1 calc GR . . . .
H75C H 0.142027 0.050251 0.202357 0.210 Uiso 1 1 calc GR . . . .
C76 C 0.2228(3) 0.1065(3) 0.2152(2) 0.0953(18) Uani 1 1 d . . . . .
H76A H 0.207460 0.085029 0.190187 0.114 Uiso 1 1 calc R . . . .
H76B H 0.250919 0.126818 0.200869 0.114 Uiso 1 1 calc R . . . .
C77 C 0.2458(3) 0.0715(3) 0.2508(2) 0.0831(15) Uani 1 1 d . . . . .
H77A H 0.248482 0.089591 0.280847 0.125 Uiso 1 1 calc GR . . . .
H77B H 0.280246 0.060927 0.240487 0.125 Uiso 1 1 calc GR . . . .
H77C H 0.223965 0.041019 0.254485 0.125 Uiso 1 1 calc GR . . . .
C78 C 0.1970(3) 0.1700(4) 0.2748(3) 0.104(2) Uani 1 1 d . . . . .
H78A H 0.209924 0.144418 0.297710 0.125 Uiso 1 1 calc R . . . .
H78B H 0.166923 0.187663 0.288788 0.125 Uiso 1 1 calc R . . . .
C79 C 0.2412(3) 0.2111(4) 0.2637(4) 0.124(3) Uani 1 1 d . . . . .
H79A H 0.271335 0.193369 0.250788 0.186 Uiso 1 1 calc GR . . . .
H79B H 0.250896 0.228991 0.292597 0.186 Uiso 1 1 calc GR . . . .
H79C H 0.228385 0.236219 0.240826 0.186 Uiso 1 1 calc GR . . . .
C80 C 0.5072(6) 0.3434(5) 0.0584(9) 0.210(6) Uani 1 1 d . . . . .
H80A H 0.483030 0.360149 0.080536 0.252 Uiso 1 1 calc R . . . .
H80B H 0.492690 0.346826 0.026513 0.252 Uiso 1 1 calc R . . . .
C81 C 0.5601(5) 0.3718(5) 0.0605(9) 0.210(6) Uani 1 1 d . . . . .
H81A H 0.573677 0.375820 0.028652 0.315 Uiso 1 1 calc GR . . . .
H81B H 0.584316 0.351625 0.079296 0.315 Uiso 1 1 calc GR . . . .
H81C H 0.555418 0.405849 0.074709 0.315 Uiso 1 1 calc GR . . . .
C82 C 0.5438(3) 0.2586(3) 0.0327(4) 0.115(3) Uani 1 1 d . . . . .
H82A H 0.579315 0.272401 0.033404 0.138 Uiso 1 1 calc R . . . .
H82B H 0.545621 0.221792 0.041565 0.138 Uiso 1 1 calc R . . . .
C83 C 0.5248(4) 0.2619(5) -0.0150(4) 0.146(4) Uani 1 1 d . . . . .
H83A H 0.490077 0.247315 -0.016588 0.219 Uiso 1 1 calc GR . . . .
H83B H 0.547806 0.242566 -0.035782 0.219 Uiso 1 1 calc GR . . . .
H83C H 0.523880 0.298081 -0.024775 0.219 Uiso 1 1 calc GR . . . .
C84 C 0.5346(4) 0.2732(5) 0.1163(4) 0.139(4) Uani 1 1 d . . . . .
H84A H 0.570645 0.285630 0.116966 0.166 Uiso 1 1 calc R . . . .
H84B H 0.535553 0.235171 0.118599 0.166 Uiso 1 1 calc R . . . .
C85 C 0.5063(4) 0.2946(5) 0.1603(4) 0.137(3) Uani 1 1 d . . . . .
H85A H 0.480461 0.320025 0.150549 0.206 Uiso 1 1 calc GR . . . .
H85B H 0.531289 0.311083 0.181214 0.206 Uiso 1 1 calc GR . . . .
H85C H 0.489207 0.266285 0.176845 0.206 Uiso 1 1 calc GR . . . .
C86 C 0.4574(2) 0.2684(3) 0.0673(2) 0.0855(16) Uani 1 1 d . . . . .
H86A H 0.436285 0.286834 0.090894 0.103 Uiso 1 1 calc R . . . .
H86B H 0.443556 0.277158 0.036009 0.103 Uiso 1 1 calc R . . . .
C87 C 0.4516(3) 0.2118(4) 0.0750(3) 0.118(3) Uani 1 1 d . . . . .
H87A H 0.480299 0.193623 0.060044 0.177 Uiso 1 1 calc GR . . . .
H87B H 0.419002 0.200097 0.061194 0.177 Uiso 1 1 calc GR . . . .
H87C H 0.451546 0.204479 0.108639 0.177 Uiso 1 1 calc GR . . . .
N1 N 0.43038(10) 0.08497(11) 0.17658(10) 0.0406(6) Uani 1 1 d . . . . .
N2 N 0.58988(11) 0.12713(13) 0.04816(11) 0.0463(6) Uani 1 1 d . . . . .
H2A H 0.619944 0.134999 0.060473 0.056 Uiso 1 1 calc R . . . .
N3 N 0.62305(13) 0.15897(14) -0.01894(12) 0.0521(7) Uani 1 1 d . . . . .
H3A H 0.645830 0.172396 0.000351 0.063 Uiso 1 1 calc R . . . .
N4 N 0.72023(13) 0.18516(13) -0.05056(12) 0.0520(7) Uani 1 1 d . . . . .
H4 H 0.711654 0.187575 -0.020820 0.062 Uiso 1 1 calc R . . . .
N5 N 0.80108(13) 0.18742(14) -0.02184(12) 0.0548(8) Uani 1 1 d . . . . .
H5A H 0.786705 0.191058 0.005884 0.066 Uiso 1 1 calc R . . . .
N6 N 0.27388(11) -0.05180(11) 0.12092(11) 0.0415(6) Uani 1 1 d . . . . .
H6A H 0.283496 -0.079703 0.105752 0.050 Uiso 1 1 calc R . . . .
N7 N 0.19202(11) -0.08500(12) 0.11660(10) 0.0436(6) Uani 1 1 d . . . . .
H7 H 0.206561 -0.109719 0.100157 0.052 Uiso 1 1 calc R . . . .
N8 N 0.14704(14) -0.18249(14) 0.12187(13) 0.0579(8) Uani 1 1 d . . . . .
H8 H 0.176534 -0.177458 0.107376 0.069 Uiso 1 1 calc R . . . .
N9 N 0.1758(2) -0.26364(16) 0.13188(19) 0.0777(12) Uani 1 1 d . . . . .
H9A H 0.206379 -0.251897 0.123890 0.093 Uiso 1 1 calc R . . . .
N10 N 0.36269(12) 0.23211(13) 0.30903(11) 0.0490(7) Uani 1 1 d . . . . .
H10A H 0.352072 0.219183 0.335845 0.059 Uiso 1 1 calc R . . . .
N11 N 0.3285(2) 0.30484(17) 0.33663(16) 0.0757(12) Uani 1 1 d . . . . .
H11A H 0.319896 0.284458 0.359983 0.091 Uiso 1 1 calc R . . . .
N12 N 0.2982(2) 0.33932(15) 0.42257(17) 0.0779(12) Uani 1 1 d . . . . .
H12A H 0.291242 0.306574 0.417743 0.093 Uiso 1 1 calc R . . . .
N13 N 0.3183(3) 0.31242(18) 0.49441(17) 0.0879(14) Uani 1 1 d . . . . .
H13 H 0.311428 0.281211 0.484149 0.105 Uiso 1 1 calc R . . . .
N14 N 0.01282(13) 0.29463(14) 0.04607(14) 0.0589(8) Uani 1 1 d . . . . .
N15 N 0.18159(16) 0.1440(2) 0.23232(12) 0.0722(11) Uani 1 1 d . . . . .
N16 N 0.51169(19) 0.2873(2) 0.0705(2) 0.0945(15) Uani 1 1 d . . . . .
O1 O 0.55089(12) 0.10897(15) -0.02154(10) 0.0660(8) Uani 1 1 d . . . . .
O2 O 0.78948(12) 0.17703(13) -0.10003(11) 0.0612(7) Uani 1 1 d . . . . .
O3 O 0.20592(10) -0.00611(12) 0.15105(11) 0.0576(7) Uani 1 1 d . . . . .
O4 O 0.09236(15) -0.24600(16) 0.14788(16) 0.0846(11) Uani 1 1 d . . . . .
O5 O 0.38082(14) 0.30866(13) 0.27261(12) 0.0669(8) Uani 1 1 d . . . . .
O6 O 0.3193(2) 0.39824(16) 0.4768(2) 0.1032(14) Uani 1 1 d . . . . .
O7 O 0.31267(11) 0.21165(11) 0.46213(10) 0.0524(6) Uani 1 1 d . . . . .
O8 O 0.27698(13) 0.23460(13) 0.38372(12) 0.0668(8) Uani 1 1 d . . . . .
O9 O 0.23441(9) 0.16584(11) 0.43171(9) 0.0482(6) Uani 1 1 d . . . . .
O10 O 0.32123(10) 0.14936(10) 0.39546(10) 0.0505(6) Uani 1 1 d . . . . .
P1 P 0.28670(3) 0.18972(3) 0.41771(3) 0.0444(2) 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 1.401(5) . ?
C1 C6 1.379(5) . ?
C1 N1 1.423(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 C5 1.397(5) . ?
C4 N2 1.416(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9500 . ?
C7 N2 1.362(5) . ?
C7 N3 1.348(5) . ?
C7 O1 1.232(5) . ?
C8 C9 1.390(7) . ?
C8 C13 1.420(6) . ?
C8 N3 1.416(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(7) . ?
C13 N4 1.397(6) . ?
C14 N4 1.356(5) . ?
C14 N5 1.353(6) . ?
C14 O2 1.233(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.515(6) . ?
C15 N5 1.442(5) . ?
C16 C17 1.390(6) . ?
C16 C21 1.377(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(5) . ?
C22 C27 1.388(5) . ?
C22 N1 1.429(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(5) . ?
C25 C26 1.400(5) . ?
C25 N6 1.397(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C28 N6 1.376(5) . ?
C28 N7 1.363(5) . ?
C28 O3 1.243(5) . ?
C29 C30 1.365(7) . ?
C29 C34 1.415(6) . ?
C29 N7 1.412(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.352(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(6) . ?
C34 N8 1.392(6) . ?
C35 N8 1.362(6) . ?
C35 N9 1.334(8) . ?
C35 O4 1.242(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.491(10) . ?
C36 N9 1.416(7) . ?
C37 C38 1.414(11) . ?
C37 C42 1.324(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.42(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.41(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.24(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.432(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 C48 1.405(5) . ?
C43 N1 1.412(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.359(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C46 C47 1.391(5) . ?
C46 N10 1.435(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(5) . ?
C48 H48 0.9500 . ?
C49 N10 1.355(5) . ?
C49 N11 1.354(6) . ?
C49 O5 1.227(5) . ?
C50 C51 1.377(10) . ?
C50 C55 1.403(9) . ?
C50 N11 1.396(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.346(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.402(16) . ?
C53 H53 0.9500 . ?
C53 C54 1.370(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.391(8) . ?
C55 N12 1.417(8) . ?
C56 N12 1.324(8) . ?
C56 N13 1.337(8) . ?
C56 O6 1.245(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.484(8) . ?
C57 N13 1.440(9) . ?
C58 C59 1.369(9) . ?
C58 C63 1.435(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.366(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(9) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.516(9) . ?
C64 N14 1.531(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.518(10) . ?
C66 N14 1.492(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.505(8) . ?
C68 N14 1.520(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.490(7) . ?
C70 N14 1.528(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.617(13) . ?
C72 N15 1.460(9) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.481(13) . ?
C74 N15 1.655(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.488(9) . ?
C76 N15 1.526(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.599(13) . ?
C78 N15 1.444(9) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.558(19) . ?
C80 N16 1.501(16) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.450(15) . ?
C82 N16 1.554(11) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.558(16) . ?
C84 N16 1.482(13) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.493(12) . ?
C86 N16 1.496(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
N2 H2A 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10A 0.8800 . ?
N11 H11A 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13 0.8800 . ?
O7 P1 1.545(3) . ?
O8 P1 1.537(3) . ?
O9 P1 1.545(3) . ?
O10 P1 1.518(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 N1 121.1(3) . . ?
C6 C1 C2 117.9(3) . . ?
C6 C1 N1 121.0(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.7(3) . . ?
C3 C4 N2 117.3(3) . . ?
C5 C4 N2 125.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.0(3) . . ?
C5 C6 H6 119.0 . . ?
N3 C7 N2 112.8(3) . . ?
O1 C7 N2 123.1(4) . . ?
O1 C7 N3 124.1(4) . . ?
C9 C8 C13 119.5(4) . . ?
C9 C8 N3 121.9(4) . . ?
N3 C8 C13 118.6(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(5) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(5) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C8 118.5(4) . . ?
C12 C13 N4 122.9(4) . . ?
N4 C13 C8 118.5(4) . . ?
N5 C14 N4 112.6(3) . . ?
O2 C14 N4 124.9(4) . . ?
O2 C14 N5 122.5(4) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
N5 C15 H15A 108.6 . . ?
N5 C15 H15B 108.6 . . ?
N5 C15 C16 114.8(3) . . ?
C17 C16 C15 120.6(4) . . ?
C21 C16 C15 121.5(4) . . ?
C21 C16 C17 117.9(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 120.5(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 N1 120.2(3) . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 N1 121.0(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 N6 117.6(3) . . ?
N6 C25 C26 123.2(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.1(3) . . ?
C26 C27 H27 119.4 . . ?
N7 C28 N6 113.9(3) . . ?
O3 C28 N6 122.2(3) . . ?
O3 C28 N7 123.9(3) . . ?
C30 C29 C34 118.7(4) . . ?
C30 C29 N7 121.8(4) . . ?
N7 C29 C34 119.5(4) . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.3(6) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.3(5) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C29 117.5(5) . . ?
C33 C34 N8 123.2(4) . . ?
N8 C34 C29 119.3(3) . . ?
N9 C35 N8 113.4(4) . . ?
O4 C35 N8 123.9(5) . . ?
O4 C35 N9 122.7(5) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
N9 C36 H36A 108.8 . . ?
N9 C36 H36B 108.8 . . ?
N9 C36 C37 114.0(6) . . ?
C38 C37 C36 116.4(9) . . ?
C42 C37 C36 123.5(6) . . ?
C42 C37 C38 119.9(9) . . ?
C37 C38 H38 122.2 . . ?
C37 C38 C39 115.6(15) . . ?
C39 C38 H38 122.2 . . ?
C38 C39 H39 118.2 . . ?
C40 C39 C38 123.6(15) . . ?
C40 C39 H39 118.2 . . ?
C39 C40 H40 122.3 . . ?
C41 C40 C39 115.3(12) . . ?
C41 C40 H40 122.3 . . ?
C40 C41 H41 116.9 . . ?
C40 C41 C42 126(2) . . ?
C42 C41 H41 116.9 . . ?
C37 C42 C41 119.2(12) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C48 116.2(3) . . ?
C44 C43 N1 125.2(3) . . ?
C48 C43 N1 118.6(3) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 C43 122.6(4) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 118.1(3) . . ?
C45 C46 N10 125.5(3) . . ?
C47 C46 N10 116.4(3) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.1(3) . . ?
C47 C48 H48 119.4 . . ?
N11 C49 N10 110.8(4) . . ?
O5 C49 N10 125.1(4) . . ?
O5 C49 N11 124.0(4) . . ?
C51 C50 C55 119.1(6) . . ?
C51 C50 N11 125.2(6) . . ?
N11 C50 C55 115.8(5) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 C50 123.2(8) . . ?
C52 C51 H51 118.4 . . ?
C51 C52 H52 120.8 . . ?
C51 C52 C53 118.5(8) . . ?
C53 C52 H52 120.8 . . ?
C52 C53 H53 120.4 . . ?
C54 C53 C52 119.2(7) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.1(7) . . ?
C55 C54 H54 119.0 . . ?
C50 C55 N12 120.4(5) . . ?
C54 C55 C50 117.2(7) . . ?
C54 C55 N12 121.9(6) . . ?
N12 C56 N13 113.7(5) . . ?
O6 C56 N12 121.7(6) . . ?
O6 C56 N13 124.3(6) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
N13 C57 H57A 108.7 . . ?
N13 C57 H57B 108.7 . . ?
N13 C57 C58 114.4(6) . . ?
C59 C58 C57 122.9(6) . . ?
C59 C58 C63 118.5(5) . . ?
C63 C58 C57 118.5(6) . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 120.9(5) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.1(6) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 120.8 . . ?
C62 C61 C60 118.4(6) . . ?
C62 C61 H61 120.8 . . ?
C61 C62 H62 118.9 . . ?
C61 C62 C63 122.2(6) . . ?
C63 C62 H62 118.9 . . ?
C58 C63 H63 120.7 . . ?
C62 C63 C58 118.7(6) . . ?
C62 C63 H63 120.7 . . ?
H64A C64 H64B 107.4 . . ?
C65 C64 H64A 108.4 . . ?
C65 C64 H64B 108.4 . . ?
C65 C64 N14 115.7(5) . . ?
N14 C64 H64A 108.4 . . ?
N14 C64 H64B 108.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
N14 C66 H66A 108.7 . . ?
N14 C66 H66B 108.7 . . ?
N14 C66 C67 114.2(6) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 H68A 108.8 . . ?
C69 C68 H68B 108.8 . . ?
C69 C68 N14 113.8(4) . . ?
N14 C68 H68A 108.8 . . ?
N14 C68 H68B 108.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H70A C70 H70B 107.5 . . ?
C71 C70 H70A 108.5 . . ?
C71 C70 H70B 108.5 . . ?
C71 C70 N14 115.1(4) . . ?
N14 C70 H70A 108.5 . . ?
N14 C70 H70B 108.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
N15 C72 H72A 109.5 . . ?
N15 C72 H72B 109.5 . . ?
N15 C72 C73 110.9(6) . . ?
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 . . ?
H74A C74 H74B 108.3 . . ?
C75 C74 H74A 109.8 . . ?
C75 C74 H74B 109.8 . . ?
C75 C74 N15 109.2(7) . . ?
N15 C74 H74A 109.8 . . ?
N15 C74 H74B 109.8 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 107.3 . . ?
C77 C76 H76A 108.1 . . ?
C77 C76 H76B 108.1 . . ?
C77 C76 N15 117.0(6) . . ?
N15 C76 H76A 108.1 . . ?
N15 C76 H76B 108.1 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
H78A C78 H78B 108.2 . . ?
C79 C78 H78A 109.6 . . ?
C79 C78 H78B 109.6 . . ?
N15 C78 H78A 109.6 . . ?
N15 C78 H78B 109.6 . . ?
N15 C78 C79 110.1(6) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
N16 C80 H80A 109.1 . . ?
N16 C80 H80B 109.1 . . ?
N16 C80 C81 112.4(13) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H82A C82 H82B 107.4 . . ?
C83 C82 H82A 108.2 . . ?
C83 C82 H82B 108.2 . . ?
C83 C82 N16 116.3(6) . . ?
N16 C82 H82A 108.2 . . ?
N16 C82 H82B 108.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H84A C84 H84B 107.4 . . ?
C85 C84 H84A 108.4 . . ?
C85 C84 H84B 108.4 . . ?
N16 C84 H84A 108.4 . . ?
N16 C84 H84B 108.4 . . ?
N16 C84 C85 115.7(8) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H86A C86 H86B 107.6 . . ?
C87 C86 H86A 108.7 . . ?
C87 C86 H86B 108.7 . . ?
C87 C86 N16 114.2(5) . . ?
N16 C86 H86A 108.7 . . ?
N16 C86 H86B 108.7 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C1 N1 C22 117.0(3) . . ?
C43 N1 C1 121.5(3) . . ?
C43 N1 C22 116.3(3) . . ?
C4 N2 H2A 117.3 . . ?
C7 N2 C4 125.4(3) . . ?
C7 N2 H2A 117.3 . . ?
C7 N3 C8 127.3(4) . . ?
C7 N3 H3A 116.4 . . ?
C8 N3 H3A 116.4 . . ?
C13 N4 H4 116.9 . . ?
C14 N4 C13 126.2(3) . . ?
C14 N4 H4 116.9 . . ?
C14 N5 C15 120.0(3) . . ?
C14 N5 H5A 120.0 . . ?
C15 N5 H5A 120.0 . . ?
C25 N6 H6A 118.6 . . ?
C28 N6 C25 122.7(3) . . ?
C28 N6 H6A 118.6 . . ?
C28 N7 C29 124.8(3) . . ?
C28 N7 H7 117.6 . . ?
C29 N7 H7 117.6 . . ?
C34 N8 H8 116.9 . . ?
C35 N8 C34 126.2(4) . . ?
C35 N8 H8 116.9 . . ?
C35 N9 C36 119.3(5) . . ?
C35 N9 H9A 120.4 . . ?
C36 N9 H9A 120.4 . . ?
C46 N10 H10A 117.6 . . ?
C49 N10 C46 124.8(3) . . ?
C49 N10 H10A 117.6 . . ?
C49 N11 C50 127.7(4) . . ?
C49 N11 H11A 116.2 . . ?
C50 N11 H11A 116.2 . . ?
C55 N12 H12A 116.6 . . ?
C56 N12 C55 126.7(5) . . ?
C56 N12 H12A 116.6 . . ?
C56 N13 C57 121.9(5) . . ?
C56 N13 H13 119.0 . . ?
C57 N13 H13 119.0 . . ?
C66 N14 C64 111.5(4) . . ?
C66 N14 C68 106.8(4) . . ?
C66 N14 C70 112.5(4) . . ?
C68 N14 C64 110.1(4) . . ?
C68 N14 C70 109.5(3) . . ?
C70 N14 C64 106.4(4) . . ?
C72 N15 C74 110.7(6) . . ?
C72 N15 C76 108.0(5) . . ?
C76 N15 C74 104.5(6) . . ?
C78 N15 C72 118.8(7) . . ?
C78 N15 C74 102.0(5) . . ?
C78 N15 C76 111.8(5) . . ?
C80 N16 C82 110.3(9) . . ?
C84 N16 C80 118.3(11) . . ?
C84 N16 C82 106.2(6) . . ?
C84 N16 C86 110.5(7) . . ?
C86 N16 C80 103.4(7) . . ?
C86 N16 C82 107.8(6) . . ?
O8 P1 O7 108.10(19) . . ?
O8 P1 O9 108.86(17) . . ?
O9 P1 O7 108.59(15) . . ?
O10 P1 O7 109.88(16) . . ?
O10 P1 O8 110.86(17) . . ?
O10 P1 O9 110.49(15) . . ?

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 -3.8(6) . . . . ?
C2 C1 C6 C5 -4.2(6) . . . . ?
C2 C1 N1 C22 -167.9(3) . . . . ?
C2 C1 N1 C43 38.8(5) . . . . ?
C2 C3 C4 C5 -3.3(5) . . . . ?
C2 C3 C4 N2 177.0(3) . . . . ?
C3 C4 C5 C6 6.6(5) . . . . ?
C3 C4 N2 C7 -157.8(4) . . . . ?
C4 C5 C6 C1 -2.9(6) . . . . ?
C5 C4 N2 C7 22.5(6) . . . . ?
C6 C1 C2 C3 7.4(5) . . . . ?
C6 C1 N1 C22 10.3(5) . . . . ?
C6 C1 N1 C43 -143.0(4) . . . . ?
C8 C9 C10 C11 -1.7(13) . . . . ?
C8 C13 N4 C14 159.5(4) . . . . ?
C9 C8 C13 C12 3.5(8) . . . . ?
C9 C8 C13 N4 -179.6(5) . . . . ?
C9 C8 N3 C7 23.9(7) . . . . ?
C9 C10 C11 C12 2.5(13) . . . . ?
C10 C11 C12 C13 -0.2(12) . . . . ?
C11 C12 C13 C8 -2.8(9) . . . . ?
C11 C12 C13 N4 -179.5(6) . . . . ?
C12 C13 N4 C14 -23.7(7) . . . . ?
C13 C8 C9 C10 -1.3(10) . . . . ?
C13 C8 N3 C7 -157.9(4) . . . . ?
C15 C16 C17 C18 -178.3(5) . . . . ?
C15 C16 C21 C20 178.8(4) . . . . ?
C16 C15 N5 C14 -78.5(5) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C17 C16 C21 C20 1.1(6) . . . . ?
C17 C18 C19 C20 2.8(8) . . . . ?
C18 C19 C20 C21 -2.2(8) . . . . ?
C19 C20 C21 C16 0.3(7) . . . . ?
C21 C16 C17 C18 -0.5(7) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C22 C27 C26 2.4(5) . . . . ?
C23 C22 N1 C1 72.8(4) . . . . ?
C23 C22 N1 C43 -132.5(3) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C23 C24 C25 N6 -179.6(3) . . . . ?
C24 C25 C26 C27 -2.5(5) . . . . ?
C24 C25 N6 C28 144.9(3) . . . . ?
C25 C26 C27 C22 0.1(6) . . . . ?
C26 C25 N6 C28 -37.0(5) . . . . ?
C27 C22 C23 C24 -2.6(5) . . . . ?
C27 C22 N1 C1 -104.2(4) . . . . ?
C27 C22 N1 C43 50.5(4) . . . . ?
C29 C30 C31 C32 -2.2(10) . . . . ?
C29 C34 N8 C35 163.3(4) . . . . ?
C30 C29 C34 C33 -2.5(6) . . . . ?
C30 C29 C34 N8 179.7(4) . . . . ?
C30 C29 N7 C28 26.5(6) . . . . ?
C30 C31 C32 C33 -1.1(11) . . . . ?
C31 C32 C33 C34 2.6(10) . . . . ?
C32 C33 C34 C29 -0.7(8) . . . . ?
C32 C33 C34 N8 176.9(5) . . . . ?
C33 C34 N8 C35 -14.4(7) . . . . ?
C34 C29 C30 C31 4.1(8) . . . . ?
C34 C29 N7 C28 -151.7(4) . . . . ?
C36 C37 C38 C39 -176.6(9) . . . . ?
C36 C37 C42 C41 179.7(8) . . . . ?
C37 C36 N9 C35 90.0(7) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C37 C42 C41 4.6(13) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C39 C40 C41 C42 5(2) . . . . ?
C40 C41 C42 C37 -7.2(19) . . . . ?
C42 C37 C38 C39 -1.1(13) . . . . ?
C43 C44 C45 C46 -4.9(7) . . . . ?
C44 C43 C48 C47 4.4(5) . . . . ?
C44 C43 N1 C1 14.3(5) . . . . ?
C44 C43 N1 C22 -139.2(4) . . . . ?
C44 C45 C46 C47 6.2(6) . . . . ?
C44 C45 C46 N10 -176.3(4) . . . . ?
C45 C46 C47 C48 -2.3(5) . . . . ?
C45 C46 N10 C49 27.5(6) . . . . ?
C46 C47 C48 C43 -3.0(5) . . . . ?
C47 C46 N10 C49 -155.0(4) . . . . ?
C48 C43 C44 C45 -0.6(6) . . . . ?
C48 C43 N1 C1 -166.5(3) . . . . ?
C48 C43 N1 C22 40.0(4) . . . . ?
C50 C51 C52 C53 -1(2) . . . . ?
C50 C55 N12 C56 143.6(8) . . . . ?
C51 C50 C55 C54 8.0(14) . . . . ?
C51 C50 C55 N12 180.0(9) . . . . ?
C51 C50 N11 C49 19.5(14) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C52 C53 C54 C55 8(3) . . . . ?
C53 C54 C55 C50 -10.7(19) . . . . ?
C53 C54 C55 N12 177.5(14) . . . . ?
C54 C55 N12 C56 -44.8(12) . . . . ?
C55 C50 C51 C52 -2.6(19) . . . . ?
C55 C50 N11 C49 -159.3(7) . . . . ?
C57 C58 C59 C60 177.4(6) . . . . ?
C57 C58 C63 C62 -178.3(6) . . . . ?
C58 C57 N13 C56 94.5(7) . . . . ?
C58 C59 C60 C61 -1.5(10) . . . . ?
C59 C58 C63 C62 -0.5(8) . . . . ?
C59 C60 C61 C62 4.0(11) . . . . ?
C60 C61 C62 C63 -4.8(11) . . . . ?
C61 C62 C63 C58 3.2(10) . . . . ?
C63 C58 C59 C60 -0.2(9) . . . . ?
C65 C64 N14 C66 -61.1(6) . . . . ?
C65 C64 N14 C68 57.3(6) . . . . ?
C65 C64 N14 C70 175.9(5) . . . . ?
C67 C66 N14 C64 -61.7(7) . . . . ?
C67 C66 N14 C68 178.0(6) . . . . ?
C67 C66 N14 C70 57.8(7) . . . . ?
C69 C68 N14 C64 57.1(5) . . . . ?
C69 C68 N14 C66 178.3(4) . . . . ?
C69 C68 N14 C70 -59.6(5) . . . . ?
C71 C70 N14 C64 -177.0(5) . . . . ?
C71 C70 N14 C66 60.6(6) . . . . ?
C71 C70 N14 C68 -58.0(5) . . . . ?
C73 C72 N15 C74 66.2(9) . . . . ?
C73 C72 N15 C76 -180.0(7) . . . . ?
C73 C72 N15 C78 -51.3(9) . . . . ?
C75 C74 N15 C72 55.4(11) . . . . ?
C75 C74 N15 C76 -60.6(10) . . . . ?
C75 C74 N15 C78 -177.2(9) . . . . ?
C77 C76 N15 C72 179.1(7) . . . . ?
C77 C76 N15 C74 -63.0(7) . . . . ?
C77 C76 N15 C78 46.6(8) . . . . ?
C79 C78 N15 C72 -54.7(8) . . . . ?
C79 C78 N15 C74 -176.7(7) . . . . ?
C79 C78 N15 C76 72.2(8) . . . . ?
C81 C80 N16 C82 -66.1(18) . . . . ?
C81 C80 N16 C84 56.4(18) . . . . ?
C81 C80 N16 C86 178.9(14) . . . . ?
C83 C82 N16 C80 -57.4(13) . . . . ?
C83 C82 N16 C84 173.3(10) . . . . ?
C83 C82 N16 C86 54.8(10) . . . . ?
C85 C84 N16 C80 59.5(13) . . . . ?
C85 C84 N16 C82 -176.0(9) . . . . ?
C85 C84 N16 C86 -59.3(11) . . . . ?
C87 C86 N16 C80 176.2(11) . . . . ?
C87 C86 N16 C82 59.4(8) . . . . ?
C87 C86 N16 C84 -56.2(9) . . . . ?
N1 C1 C2 C3 -174.4(3) . . . . ?
N1 C1 C6 C5 177.6(3) . . . . ?
N1 C22 C23 C24 -179.7(3) . . . . ?
N1 C22 C27 C26 179.5(3) . . . . ?
N1 C43 C44 C45 178.7(4) . . . . ?
N1 C43 C48 C47 -174.9(3) . . . . ?
N2 C4 C5 C6 -173.7(4) . . . . ?
N2 C7 N3 C8 179.1(4) . . . . ?
N3 C7 N2 C4 162.7(3) . . . . ?
N3 C8 C9 C10 176.9(7) . . . . ?
N3 C8 C13 C12 -174.7(5) . . . . ?
N3 C8 C13 N4 2.1(6) . . . . ?
N4 C14 N5 C15 -179.7(4) . . . . ?
N5 C14 N4 C13 177.1(4) . . . . ?
N5 C15 C16 C17 -62.6(5) . . . . ?
N5 C15 C16 C21 119.8(4) . . . . ?
N6 C25 C26 C27 179.5(3) . . . . ?
N6 C28 N7 C29 173.3(3) . . . . ?
N7 C28 N6 C25 -177.1(3) . . . . ?
N7 C29 C30 C31 -174.2(5) . . . . ?
N7 C29 C34 C33 175.8(4) . . . . ?
N7 C29 C34 N8 -2.0(5) . . . . ?
N8 C35 N9 C36 -178.0(5) . . . . ?
N9 C35 N8 C34 -165.8(4) . . . . ?
N9 C36 C37 C38 -166.7(7) . . . . ?
N9 C36 C37 C42 18.1(11) . . . . ?
N10 C46 C47 C48 180.0(3) . . . . ?
N10 C49 N11 C50 -170.6(6) . . . . ?
N11 C49 N10 C46 167.3(4) . . . . ?
N11 C50 C51 C52 178.6(12) . . . . ?
N11 C50 C55 C54 -173.1(8) . . . . ?
N11 C50 C55 N12 -1.2(12) . . . . ?
N12 C56 N13 C57 173.9(6) . . . . ?
N13 C56 N12 C55 -171.1(6) . . . . ?
N13 C57 C58 C59 14.3(8) . . . . ?
N13 C57 C58 C63 -168.1(5) . . . . ?
O1 C7 N2 C4 -18.7(6) . . . . ?
O1 C7 N3 C8 0.5(7) . . . . ?
O2 C14 N4 C13 -3.8(7) . . . . ?
O2 C14 N5 C15 1.2(6) . . . . ?
O3 C28 N6 C25 1.3(5) . . . . ?
O3 C28 N7 C29 -5.1(5) . . . . ?
O4 C35 N8 C34 12.0(7) . . . . ?
O4 C35 N9 C36 4.2(8) . . . . ?
O5 C49 N10 C46 -16.0(7) . . . . ?
O5 C49 N11 C50 12.7(10) . . . . ?
O6 C56 N12 C55 3.4(10) . . . . ?
O6 C56 N13 C57 -0.4(11) . . . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
