# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_t_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2110148'
loop_
_audit_author_name
_audit_author_address
'weinan zhou'
;ShangHai University
China
;
_audit_update_record             
;
2021-09-16 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H4 O), C104 H107 N11, C4 H8 O1'
_chemical_formula_sum            'C111 H127 N11 O4'
_chemical_formula_weight         1679.23
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7293(4)
_cell_length_b                   18.9653(6)
_cell_length_c                   22.0241(6)
_cell_angle_alpha                66.8150(10)
_cell_angle_beta                 72.3480(10)
_cell_angle_gamma                74.252(2)
_cell_volume                     5307.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.12
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.8014.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50076
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        65.643
_diffrn_reflns_theta_max         65.643
_diffrn_reflns_theta_min         2.573
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10051
_reflns_number_total             17902
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         17902
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.1249
_refine_ls_restrained_S_all      1.847
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3110
_refine_ls_wR_factor_ref         0.3375
_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, All O(H) groups
2. Restrained distances
 C108-C107 = C106-C107 = C106-C105 = C1C-C1A = C1B-C1C = C1B-C1D
 1.54 with sigma of 0.01
 O4A-C1A = O4A-C1D = O4-C108 = O4-C105
 1.47 with sigma of 0.01
3. Rigid bond restraints
 C16, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C89, C90
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O4 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim O4A \\sim C1A \\sim C1B
\\sim C1C \\sim C1D: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
Uanis(C1C) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C1D)
\\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C106) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O4A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=
 Sof(H1CA)=Sof(H1CB)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=1-FVAR(1)
 Sof(O4)=Sof(C105)=Sof(H10A)=Sof(H10B)=Sof(C106)=Sof(H10C)=Sof(H10D)=Sof(C107)=
 Sof(H10E)=Sof(H10F)=Sof(C108)=Sof(H10G)=Sof(H10H)=FVAR(1)
6.a Riding coordinates:
 O2(H2A)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C7(H7A,H7B), C14(H14A,H14B), C16(H16A,H16B), C23(H23A,H23B),
 C25(H25A,H25B), C43(H43A,H43B), C45(H45A,H45B), C52(H52A,H52B), C54(H54A,H54B),
  C61(H61A,H61B), C63(H63A,H63B), C81(H81A,H81B), C83(H83A,H83B), C89(H89A,
 H89B), C91(H91A,H91B), C105(H10A,H10B), C106(H10C,H10D), C107(H10E,H10F),
 C108(H10G,H10H), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C1D(H1DA,H1DB)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N8(H8), N10(H10), C9(H9), C28(H28),
 C29(H29), C32(H32), C33(H33), C35(H35), C38(H38), C56(H56), C66(H66), C67(H67),
  C70(H70), C71(H71), C73(H73), C76(H76), C94(H94), C97(H97), C99(H99),
 C100(H100), C103(H103), C104(H104)
6.d Idealised Me refined as rotating group:
 C111(H11A,H11B,H11C), C109(H10I,H10J,H10K), C110(H11D,H11E,H11F), C6(H6A,H6B,
 H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C53(H53A,
 H53B,H53C), C55(H55A,H55B,H55C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C),
 C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C90(H90A,H90B,H90C), C92(H92A,H92B,
 H92C)
6.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3905(4) 0.3451(3) 0.6606(3) 0.1269(18) Uani 1 1 d . . . . .
H1 H 0.377046 0.360369 0.693803 0.190 Uiso 1 1 calc R U . . .
C111 C 0.3671(10) 0.4107(6) 0.6013(4) 0.192(5) Uani 1 1 d . . . . .
H11A H 0.421930 0.438467 0.578185 0.289 Uiso 1 1 calc R U . . .
H11B H 0.309973 0.446234 0.615679 0.289 Uiso 1 1 calc R U . . .
H11C H 0.353496 0.391384 0.570281 0.289 Uiso 1 1 calc R U . . .
O2 O 0.4769(6) 0.5492(4) 0.7077(3) 0.174(3) Uani 1 1 d . . . . .
H2A H 0.474328 0.569127 0.736293 0.261 Uiso 1 1 d R U . . .
C109 C 0.5379(7) 0.5972(7) 0.6531(4) 0.170(4) Uani 1 1 d . . . . .
H10I H 0.538529 0.591225 0.610778 0.254 Uiso 1 1 calc R U . . .
H10J H 0.603746 0.581850 0.660768 0.254 Uiso 1 1 calc R U . . .
H10K H 0.513666 0.651716 0.650079 0.254 Uiso 1 1 calc R U . . .
O3 O 0.3956(7) 0.4218(5) 0.7411(4) 0.200(3) Uani 1 1 d . . . . .
H3A H 0.405687 0.467883 0.725087 0.300 Uiso 1 1 calc R U . . .
C110 C 0.3679(11) 0.3998(9) 0.8102(6) 0.242(7) Uani 1 1 d . . . . .
H11D H 0.320141 0.441682 0.823062 0.363 Uiso 1 1 calc R U . . .
H11E H 0.424535 0.389186 0.828991 0.363 Uiso 1 1 calc R U . . .
H11F H 0.339253 0.352593 0.828022 0.363 Uiso 1 1 calc R U . . .
N1 N 0.9715(4) 0.1398(3) 0.84142(18) 0.0876(16) Uani 1 1 d . . . . .
N2 N 0.8038(4) 0.1617(3) 0.80388(17) 0.0773(14) Uani 1 1 d . . . . .
H2 H 0.866554 0.158189 0.786897 0.093 Uiso 1 1 calc R U . . .
N3 N 0.8960(3) 0.0792(3) 0.64203(16) 0.0626(11) Uani 1 1 d . . . . .
H3 H 0.915213 0.118382 0.606028 0.075 Uiso 1 1 calc R U . . .
N4 N 1.2335(3) 0.0782(3) 0.49245(19) 0.0736(13) Uani 1 1 d . . . . .
H4 H 1.239453 0.115928 0.503938 0.088 Uiso 1 1 calc R U . . .
N5 N 1.5498(3) 0.1249(2) 0.31797(15) 0.0595(11) Uani 1 1 d . . . . .
H5 H 1.536082 0.124464 0.359875 0.071 Uiso 1 1 calc R U . . .
N6 N 1.6555(3) 0.3333(2) 0.19305(17) 0.0671(12) Uani 1 1 d . . . . .
H6 H 1.593283 0.342055 0.211266 0.080 Uiso 1 1 calc R U . . .
N7 N 1.4925(4) 0.4358(3) 0.16954(19) 0.0806(14) Uani 1 1 d . . . . .
N8 N 1.0845(4) 0.4550(3) 0.3364(2) 0.0942(17) Uani 1 1 d . . . . .
H8 H 1.058981 0.504024 0.331824 0.113 Uiso 1 1 calc R U . . .
N9 N 0.8580(3) 0.2286(3) 0.58479(17) 0.0752(14) Uani 1 1 d . . . . .
N10 N 1.3618(3) 0.2006(3) 0.66728(17) 0.0793(14) Uani 1 1 d . . . . .
H10 H 1.374649 0.239363 0.673863 0.095 Uiso 1 1 calc R U . . .
N11 N 1.6004(3) 0.1691(2) 0.39851(15) 0.0630(11) Uani 1 1 d . . . . .
C1 C 1.0618(5) 0.1368(4) 0.8431(2) 0.087(2) Uani 1 1 d . . . . .
C2 C 1.0634(5) 0.1461(4) 0.9061(2) 0.102(2) Uani 1 1 d . . . . .
C3 C 0.9700(5) 0.1519(4) 0.9425(2) 0.097(2) Uani 1 1 d . . . . .
C4 C 0.9106(5) 0.1509(4) 0.9004(2) 0.088(2) Uani 1 1 d . . . . .
C5 C 1.1528(7) 0.1419(7) 0.9276(3) 0.138(4) Uani 1 1 d . . . . .
H5A H 1.191398 0.179903 0.891067 0.166 Uiso 1 1 calc R U . . .
H5B H 1.133170 0.157570 0.968285 0.166 Uiso 1 1 calc R U . . .
C6 C 1.2153(8) 0.0634(9) 0.9433(5) 0.175(5) Uani 1 1 d . . . . .
H6A H 1.225251 0.042940 0.906906 0.262 Uiso 1 1 calc R U . . .
H6B H 1.183866 0.028091 0.986200 0.262 Uiso 1 1 calc R U . . .
H6C H 1.277976 0.067789 0.947241 0.262 Uiso 1 1 calc R U . . .
C7 C 0.9329(5) 0.1569(4) 1.0126(2) 0.112(3) Uani 1 1 d . . . . .
H7A H 0.864205 0.182550 1.018258 0.134 Uiso 1 1 calc R U . . .
H7B H 0.970338 0.188738 1.018826 0.134 Uiso 1 1 calc R U . . .
C8 C 0.9422(6) 0.0756(5) 1.0657(3) 0.124(3) Uani 1 1 d . . . . .
H8A H 0.904684 0.044285 1.059670 0.186 Uiso 1 1 calc R U . . .
H8B H 0.917545 0.079568 1.111080 0.186 Uiso 1 1 calc R U . . .
H8C H 1.010398 0.050646 1.060529 0.186 Uiso 1 1 calc R U . . .
C9 C 0.8130(5) 0.1598(3) 0.9128(2) 0.0842(19) Uani 1 1 d . . . . .
H9 H 0.777669 0.164532 0.955406 0.101 Uiso 1 1 calc R U . . .
C10 C 0.7583(5) 0.1629(3) 0.8682(2) 0.0833(19) Uani 1 1 d . . . . .
C11 C 0.6588(5) 0.1706(4) 0.8739(2) 0.0820(18) Uani 1 1 d . . . . .
C12 C 0.6458(5) 0.1729(3) 0.8129(2) 0.0803(17) Uani 1 1 d . . . . .
C13 C 0.7371(5) 0.1668(3) 0.7709(2) 0.0736(16) Uani 1 1 d . . . . .
C14 C 0.5796(5) 0.1727(4) 0.9372(2) 0.099(2) Uani 1 1 d . . . . .
H14A H 0.602032 0.192439 0.964635 0.119 Uiso 1 1 calc R U . . .
H14B H 0.521264 0.209196 0.923426 0.119 Uiso 1 1 calc R U . . .
C15 C 0.5535(7) 0.0933(5) 0.9800(3) 0.137(3) Uani 1 1 d . . . . .
H15A H 0.527627 0.074854 0.953887 0.205 Uiso 1 1 calc R U . . .
H15B H 0.504492 0.096779 1.020788 0.205 Uiso 1 1 calc R U . . .
H15C H 0.611325 0.056710 0.993008 0.205 Uiso 1 1 calc R U . . .
C16 C 0.5522(5) 0.1784(4) 0.7954(3) 0.096(2) Uani 1 1 d . U . . .
H16A H 0.517962 0.136937 0.831257 0.116 Uiso 1 1 calc R U . . .
H16B H 0.511153 0.229038 0.796212 0.116 Uiso 1 1 calc R U . . .
C17 C 0.5607(9) 0.1719(8) 0.7338(5) 0.197(5) Uani 1 1 d . U . . .
H17A H 0.602264 0.207613 0.698387 0.296 Uiso 1 1 calc R U . . .
H17B H 0.496542 0.185269 0.723666 0.296 Uiso 1 1 calc R U . . .
H17C H 0.589361 0.118341 0.735402 0.296 Uiso 1 1 calc R U . . .
C18 C 0.7807(4) 0.1631(3) 0.7006(2) 0.0691(15) Uani 1 1 d . . . . .
C19 C 0.8253(4) 0.0881(3) 0.6975(2) 0.0591(13) Uani 1 1 d . . . . .
C20 C 0.8171(4) 0.0099(3) 0.7439(2) 0.0615(14) Uani 1 1 d . . . . .
C21 C 0.8797(4) -0.0408(3) 0.7123(2) 0.0590(14) Uani 1 1 d . . . . .
C22 C 0.9320(4) 0.0046(3) 0.6491(2) 0.0578(13) Uani 1 1 d . . . . .
C23 C 0.7543(4) -0.0162(3) 0.8143(2) 0.0768(16) Uani 1 1 d . . . . .
H23A H 0.727560 -0.061666 0.820275 0.092 Uiso 1 1 calc R U . . .
H23B H 0.699353 0.026307 0.819439 0.092 Uiso 1 1 calc R U . . .
C24 C 0.8100(6) -0.0383(4) 0.8696(2) 0.109(3) Uani 1 1 d . . . . .
H24A H 0.834683 0.007017 0.864934 0.164 Uiso 1 1 calc R U . . .
H24B H 0.864239 -0.080666 0.864971 0.164 Uiso 1 1 calc R U . . .
H24C H 0.766626 -0.055504 0.914228 0.164 Uiso 1 1 calc R U . . .
C25 C 0.8927(4) -0.1281(3) 0.7382(2) 0.0644(14) Uani 1 1 d . . . . .
H25A H 0.886945 -0.147486 0.787809 0.077 Uiso 1 1 calc R U . . .
H25B H 0.958387 -0.149506 0.717138 0.077 Uiso 1 1 calc R U . . .
C26 C 0.8172(5) -0.1572(4) 0.7226(3) 0.0863(18) Uani 1 1 d . . . . .
H26A H 0.820076 -0.135542 0.673765 0.129 Uiso 1 1 calc R U . . .
H26B H 0.752466 -0.140335 0.747000 0.129 Uiso 1 1 calc R U . . .
H26C H 0.831197 -0.214180 0.737002 0.129 Uiso 1 1 calc R U . . .
C27 C 1.0179(4) -0.0131(3) 0.60052(19) 0.0584(13) Uani 1 1 d . . . . .
C28 C 1.0369(4) -0.0728(3) 0.5740(2) 0.0639(14) Uani 1 1 d . . . . .
H28 H 0.994769 -0.109834 0.592162 0.077 Uiso 1 1 calc R U . . .
C29 C 1.1168(4) -0.0792(3) 0.52111(19) 0.0610(14) Uani 1 1 d . . . . .
H29 H 1.128235 -0.119928 0.503466 0.073 Uiso 1 1 calc R U . . .
C30 C 1.1798(4) -0.0253(3) 0.49426(19) 0.0606(14) Uani 1 1 d . . . . .
C31 C 1.2637(4) -0.0099(3) 0.43835(19) 0.0573(13) Uani 1 1 d . . . . .
C32 C 1.3141(4) -0.0400(3) 0.3871(2) 0.0606(14) Uani 1 1 d . . . . .
H32 H 1.295771 -0.082912 0.384516 0.073 Uiso 1 1 calc R U . . .
C33 C 1.3912(3) -0.0074(3) 0.33963(19) 0.0594(13) Uani 1 1 d . . . . .
H33 H 1.425177 -0.028479 0.304699 0.071 Uiso 1 1 calc R U . . .
C34 C 1.4207(4) 0.0563(3) 0.3417(2) 0.0577(13) Uani 1 1 d . . . . .
C35 C 1.3686(4) 0.0880(3) 0.3924(2) 0.0665(15) Uani 1 1 d . . . . .
H35 H 1.385558 0.131973 0.394084 0.080 Uiso 1 1 calc R U . . .
C36 C 1.2924(4) 0.0549(3) 0.4400(2) 0.0601(13) Uani 1 1 d . . . . .
C37 C 1.1616(4) 0.0312(3) 0.5248(2) 0.0647(15) Uani 1 1 d . . . . .
C38 C 1.0847(4) 0.0386(3) 0.5767(2) 0.0690(15) Uani 1 1 d . . . . .
H38 H 1.076100 0.077245 0.596156 0.083 Uiso 1 1 calc R U . . .
C39 C 1.5047(3) 0.0900(3) 0.29580(19) 0.0587(13) Uani 1 1 d . . . . .
C40 C 1.5488(4) 0.1007(3) 0.22674(19) 0.0658(15) Uani 1 1 d . . . . .
C41 C 1.6210(4) 0.1463(3) 0.20756(19) 0.0630(14) Uani 1 1 d . . . . .
C42 C 1.6206(3) 0.1617(3) 0.26627(18) 0.0591(13) Uani 1 1 d . . . . .
C43 C 1.5244(4) 0.0705(4) 0.1813(2) 0.0755(16) Uani 1 1 d . U . . .
H43A H 1.535419 0.108454 0.134632 0.091 Uiso 1 1 calc R U . . .
H43B H 1.454754 0.067084 0.196066 0.091 Uiso 1 1 calc R U . . .
C44 C 1.5817(7) -0.0079(5) 0.1801(4) 0.132(3) Uani 1 1 d . U . . .
H44A H 1.562201 -0.023379 0.149079 0.198 Uiso 1 1 calc R U . . .
H44B H 1.569531 -0.046392 0.225792 0.198 Uiso 1 1 calc R U . . .
H44C H 1.650840 -0.004981 0.164756 0.198 Uiso 1 1 calc R U . . .
C45 C 1.6850(4) 0.1693(3) 0.1377(2) 0.0699(15) Uani 1 1 d . . . . .
H45A H 1.702513 0.125215 0.120622 0.084 Uiso 1 1 calc R U . . .
H45B H 1.745450 0.180345 0.140260 0.084 Uiso 1 1 calc R U . . .
C46 C 1.6365(5) 0.2407(3) 0.0882(2) 0.0854(18) Uani 1 1 d . . . . .
H46A H 1.677563 0.249824 0.042440 0.128 Uiso 1 1 calc R U . . .
H46B H 1.627172 0.286236 0.101463 0.128 Uiso 1 1 calc R U . . .
H46C H 1.573619 0.231981 0.088742 0.128 Uiso 1 1 calc R U . . .
C47 C 1.6712(3) 0.2078(3) 0.27764(19) 0.0596(13) Uani 1 1 d . . . . .
C48 C 1.7184(4) 0.2667(3) 0.2167(2) 0.0633(14) Uani 1 1 d . . . . .
C49 C 1.8093(4) 0.2738(3) 0.1748(2) 0.0657(15) Uani 1 1 d . . . . .
C50 C 1.8008(4) 0.3494(3) 0.1244(2) 0.0737(17) Uani 1 1 d . . . . .
C51 C 1.7036(4) 0.3842(3) 0.1369(2) 0.0743(17) Uani 1 1 d . . . . .
C52 C 1.9016(4) 0.2134(3) 0.1788(2) 0.0753(17) Uani 1 1 d . . . . .
H52A H 1.929981 0.207956 0.133664 0.090 Uiso 1 1 calc R U . . .
H52B H 1.948504 0.233054 0.189518 0.090 Uiso 1 1 calc R U . . .
C53 C 1.8890(4) 0.1331(3) 0.2308(2) 0.0711(15) Uani 1 1 d . . . . .
H53A H 1.839962 0.114089 0.222475 0.107 Uiso 1 1 calc R U . . .
H53B H 1.868254 0.136522 0.276425 0.107 Uiso 1 1 calc R U . . .
H53C H 1.950653 0.097140 0.227036 0.107 Uiso 1 1 calc R U . . .
C54 C 1.8818(4) 0.3830(4) 0.0685(3) 0.0873(19) Uani 1 1 d . . . . .
H54A H 1.856999 0.418039 0.027653 0.105 Uiso 1 1 calc R U . . .
H54B H 1.931792 0.340811 0.056626 0.105 Uiso 1 1 calc R U . . .
C55 C 1.9253(7) 0.4288(7) 0.0936(4) 0.183(5) Uani 1 1 d . . . . .
H55A H 1.984280 0.444883 0.060731 0.274 Uiso 1 1 calc R U . . .
H55B H 1.940998 0.395699 0.137472 0.274 Uiso 1 1 calc R U . . .
H55C H 1.878313 0.475063 0.098610 0.274 Uiso 1 1 calc R U . . .
C56 C 1.6509(5) 0.4586(3) 0.1021(2) 0.0804(18) Uani 1 1 d . . . . .
H56 H 1.687860 0.494161 0.065618 0.097 Uiso 1 1 calc R U . . .
C57 C 1.5536(4) 0.4824(4) 0.1167(2) 0.0840(19) Uani 1 1 d . . . . .
C58 C 1.4957(4) 0.5554(4) 0.0838(3) 0.0892(19) Uani 1 1 d . . . . .
C59 C 1.4030(5) 0.5495(4) 0.1164(3) 0.096(2) Uani 1 1 d . . . . .
C60 C 1.4026(5) 0.4732(4) 0.1698(2) 0.0840(19) Uani 1 1 d . . . . .
C61 C 1.5366(5) 0.6189(4) 0.0213(3) 0.103(2) Uani 1 1 d . . . . .
H61A H 1.490573 0.668653 0.017194 0.124 Uiso 1 1 calc R U . . .
H61B H 1.597986 0.625992 0.026133 0.124 Uiso 1 1 calc R U . . .
C62 C 1.5536(5) 0.6010(4) -0.0368(3) 0.108(2) Uani 1 1 d . . . . .
H62A H 1.577241 0.644115 -0.076433 0.162 Uiso 1 1 calc R U . . .
H62B H 1.493335 0.592600 -0.041009 0.162 Uiso 1 1 calc R U . . .
H62C H 1.602257 0.553529 -0.034038 0.162 Uiso 1 1 calc R U . . .
C63 C 1.3107(4) 0.6181(4) 0.0996(3) 0.104(2) Uani 1 1 d . . . . .
H63A H 1.268446 0.625475 0.141993 0.125 Uiso 1 1 calc R U . . .
H63B H 1.332891 0.667809 0.069491 0.125 Uiso 1 1 calc R U . . .
C64 C 1.2574(6) 0.5949(5) 0.0664(4) 0.130(3) Uani 1 1 d . . . . .
H64A H 1.301924 0.580596 0.028226 0.195 Uiso 1 1 calc R U . . .
H64B H 1.206914 0.638387 0.049867 0.195 Uiso 1 1 calc R U . . .
H64C H 1.227472 0.550106 0.098924 0.195 Uiso 1 1 calc R U . . .
C65 C 1.3211(5) 0.4352(3) 0.2184(2) 0.0767(17) Uani 1 1 d . . . . .
C66 C 1.3408(4) 0.3512(3) 0.2385(2) 0.0817(18) Uani 1 1 d . . . . .
H66 H 1.399816 0.325061 0.218376 0.098 Uiso 1 1 calc R U . . .
C67 C 1.2710(5) 0.3089(4) 0.2882(2) 0.0765(18) Uani 1 1 d . . . . .
H67 H 1.281569 0.253765 0.301178 0.092 Uiso 1 1 calc R U . . .
C68 C 1.1870(5) 0.3479(4) 0.3183(2) 0.0739(17) Uani 1 1 d . . . . .
C69 C 1.1051(4) 0.3242(4) 0.3720(2) 0.0706(17) Uani 1 1 d . . . . .
C70 C 1.0806(4) 0.2499(3) 0.4153(2) 0.0751(17) Uani 1 1 d . . . . .
H70 H 1.119130 0.203448 0.408383 0.090 Uiso 1 1 calc R U . . .
C71 C 1.0009(5) 0.2474(4) 0.4666(2) 0.0787(18) Uani 1 1 d . . . . .
H71 H 0.983868 0.197929 0.494635 0.094 Uiso 1 1 calc R U . . .
C72 C 0.9423(4) 0.3131(4) 0.4807(2) 0.0725(17) Uani 1 1 d . . . . .
C73 C 0.9626(4) 0.3870(3) 0.4368(2) 0.0772(16) Uani 1 1 d . . . . .
H73 H 0.921888 0.433222 0.442845 0.093 Uiso 1 1 calc R U . . .
C74 C 1.0448(5) 0.3902(4) 0.3841(3) 0.0773(17) Uani 1 1 d . . . . .
C75 C 1.1696(5) 0.4296(4) 0.2981(3) 0.0801(18) Uani 1 1 d . . . . .
C76 C 1.2357(5) 0.4755(4) 0.2468(3) 0.094(2) Uani 1 1 d . . . . .
H76 H 1.222502 0.530731 0.232574 0.112 Uiso 1 1 calc R U . . .
C77 C 0.8640(4) 0.3045(3) 0.5436(2) 0.0738(16) Uani 1 1 d . . . . .
C78 C 0.7963(7) 0.3575(4) 0.5730(3) 0.116(3) Uani 1 1 d . . . . .
C79 C 0.7511(7) 0.3131(4) 0.6370(3) 0.118(3) Uani 1 1 d . U . . .
C80 C 0.7919(5) 0.2331(3) 0.6445(2) 0.0795(17) Uani 1 1 d . . . . .
C81 C 0.7744(9) 0.4464(5) 0.5406(4) 0.161(4) Uani 1 1 d . . . . .
H81A H 0.786899 0.461098 0.490757 0.194 Uiso 1 1 calc R U . . .
H81B H 0.705389 0.465841 0.557268 0.194 Uiso 1 1 calc R U . . .
C82 C 0.8340(11) 0.4805(7) 0.5575(5) 0.218(6) Uani 1 1 d . . . . .
H82A H 0.821872 0.537121 0.535343 0.326 Uiso 1 1 calc R U . . .
H82B H 0.902132 0.459876 0.542020 0.326 Uiso 1 1 calc R U . . .
H82C H 0.819051 0.467856 0.606687 0.326 Uiso 1 1 calc R U . . .
C83 C 0.6566(7) 0.3504(5) 0.6830(3) 0.124(3) Uani 1 1 d . U . . .
H83A H 0.623800 0.399593 0.654265 0.149 Uiso 1 1 calc R U . . .
H83B H 0.610173 0.313706 0.706881 0.149 Uiso 1 1 calc R U . . .
C84 C 0.6897(10) 0.3642(6) 0.7290(5) 0.186(5) Uani 1 1 d . . . . .
H84A H 0.754329 0.378016 0.708215 0.279 Uiso 1 1 calc R U . . .
H84B H 0.692990 0.317157 0.769169 0.279 Uiso 1 1 calc R U . . .
H84C H 0.645367 0.407145 0.742391 0.279 Uiso 1 1 calc R U . . .
C85 C 1.6640(4) 0.2107(3) 0.3423(2) 0.0640(14) Uani 1 1 d . . . . .
C86 C 1.7034(4) 0.2561(3) 0.3637(2) 0.0768(17) Uani 1 1 d . . . . .
C87 C 1.6616(4) 0.2424(3) 0.4322(2) 0.0744(16) Uani 1 1 d . . . . .
C88 C 1.5974(4) 0.1878(3) 0.4510(2) 0.0676(15) Uani 1 1 d . . . . .
C89 C 1.7739(5) 0.3144(6) 0.3212(3) 0.131(3) Uani 1 1 d . U . . .
H89A H 1.765741 0.336693 0.273871 0.158 Uiso 1 1 calc R U . . .
H89B H 1.757178 0.357589 0.339271 0.158 Uiso 1 1 calc R U . . .
C90 C 1.8691(7) 0.2805(5) 0.3215(4) 0.136(3) Uani 1 1 d . U . . .
H90A H 1.886260 0.237817 0.303332 0.205 Uiso 1 1 calc R U . . .
H90B H 1.878190 0.259955 0.368015 0.205 Uiso 1 1 calc R U . . .
H90C H 1.910618 0.319473 0.293352 0.205 Uiso 1 1 calc R U . . .
C91 C 1.6828(5) 0.2760(5) 0.4773(3) 0.099(2) Uani 1 1 d . . . . .
H91A H 1.752203 0.280389 0.463225 0.119 Uiso 1 1 calc R U . . .
H91B H 1.671050 0.239391 0.524485 0.119 Uiso 1 1 calc R U . . .
C92 C 1.6218(7) 0.3568(5) 0.4758(3) 0.127(3) Uani 1 1 d . . . . .
H92A H 1.638820 0.395016 0.430558 0.191 Uiso 1 1 calc R U . . .
H92B H 1.634958 0.372526 0.509263 0.191 Uiso 1 1 calc R U . . .
H92C H 1.552971 0.353997 0.486688 0.191 Uiso 1 1 calc R U . . .
C93 C 1.5253(4) 0.1601(3) 0.5147(2) 0.0644(14) Uani 1 1 d . . . . .
C94 C 1.4895(4) 0.1957(3) 0.5619(2) 0.0676(15) Uani 1 1 d . . . . .
H94 H 1.515947 0.238169 0.558005 0.081 Uiso 1 1 calc R U . . .
C95 C 1.4137(4) 0.1698(3) 0.6161(2) 0.0684(15) Uani 1 1 d . . . . .
C96 C 1.2865(4) 0.1600(3) 0.7060(2) 0.0758(17) Uani 1 1 d . . . . .
C97 C 1.2162(4) 0.1708(4) 0.7603(2) 0.0859(19) Uani 1 1 d . . . . .
H97 H 1.217092 0.207930 0.778947 0.103 Uiso 1 1 calc R U . . .
C98 C 1.1418(5) 0.1251(4) 0.7880(2) 0.088(2) Uani 1 1 d . . . . .
C99 C 1.1480(5) 0.0670(4) 0.7614(2) 0.086(2) Uani 1 1 d . . . . .
H99 H 1.099671 0.035050 0.781140 0.104 Uiso 1 1 calc R U . . .
C100 C 1.2197(4) 0.0545(4) 0.7091(2) 0.0831(19) Uani 1 1 d . . . . .
H100 H 1.221466 0.014622 0.692647 0.100 Uiso 1 1 calc R U . . .
C101 C 1.2908(4) 0.1015(3) 0.6800(2) 0.0718(16) Uani 1 1 d . . . . .
C102 C 1.3728(4) 0.1068(3) 0.6228(2) 0.0685(16) Uani 1 1 d . . . . .
C103 C 1.4123(4) 0.0688(3) 0.5766(2) 0.0630(14) Uani 1 1 d . . . . .
H103 H 1.387584 0.024996 0.581755 0.076 Uiso 1 1 calc R U . . .
C104 C 1.4872(4) 0.0934(3) 0.5232(2) 0.0639(14) Uani 1 1 d . . . . .
H104 H 1.514152 0.066546 0.491636 0.077 Uiso 1 1 calc R U . . .
O4 O 0.0073(5) 0.3879(3) 0.6668(4) 0.085(3) Uani 0.497(5) 1 d D U P A 1
C105 C -0.0257(9) 0.3163(5) 0.7089(5) 0.089(3) Uani 0.497(5) 1 d D U P A 1
H10A H -0.096052 0.327357 0.727967 0.107 Uiso 0.497(5) 1 calc R U P A 1
H10B H 0.007265 0.291219 0.747184 0.107 Uiso 0.497(5) 1 calc R U P A 1
C106 C -0.0071(9) 0.2608(8) 0.6711(6) 0.108(4) Uani 0.497(5) 1 d D U P A 1
H10C H -0.064500 0.265851 0.654205 0.130 Uiso 0.497(5) 1 calc R U P A 1
H10D H 0.009284 0.206297 0.700517 0.130 Uiso 0.497(5) 1 calc R U P A 1
C107 C 0.0773(10) 0.2850(8) 0.6131(6) 0.107(4) Uani 0.497(5) 1 d D U P A 1
H10E H 0.067588 0.285395 0.570371 0.129 Uiso 0.497(5) 1 calc R U P A 1
H10F H 0.138546 0.249892 0.622528 0.129 Uiso 0.497(5) 1 calc R U P A 1
C108 C 0.0772(11) 0.3676(8) 0.6094(7) 0.133(5) Uani 0.497(5) 1 d D U P A 1
H10G H 0.142889 0.371530 0.609348 0.160 Uiso 0.497(5) 1 calc R U P A 1
H10H H 0.060765 0.405539 0.566439 0.160 Uiso 0.497(5) 1 calc R U P A 1
O4A O 0.2510(8) 0.2142(5) 0.5091(5) 0.112(3) Uani 0.503(5) 1 d D U P A 2
C1A C 0.2953(9) 0.2772(9) 0.4656(6) 0.110(4) Uani 0.503(5) 1 d D U P A 2
H1AA H 0.283213 0.292906 0.419802 0.132 Uiso 0.503(5) 1 calc R U P A 2
H1AB H 0.366069 0.262855 0.462129 0.132 Uiso 0.503(5) 1 calc R U P A 2
C1B C 0.1854(17) 0.3103(11) 0.5609(10) 0.182(7) Uani 0.503(5) 1 d D U P A 2
H1BA H 0.123432 0.347064 0.564425 0.218 Uiso 0.503(5) 1 calc R U P A 2
H1BB H 0.214299 0.301536 0.598980 0.218 Uiso 0.503(5) 1 calc R U P A 2
C1C C 0.2551(16) 0.3428(11) 0.4925(10) 0.203(7) Uani 0.503(5) 1 d D U P A 2
H1CA H 0.220004 0.387194 0.460910 0.244 Uiso 0.503(5) 1 calc R U P A 2
H1CB H 0.307539 0.360755 0.498959 0.244 Uiso 0.503(5) 1 calc R U P A 2
C1D C 0.1691(11) 0.2324(11) 0.5623(8) 0.164(6) Uani 0.503(5) 1 d D U P A 2
H1DA H 0.171297 0.191410 0.607034 0.197 Uiso 0.503(5) 1 calc R U P A 2
H1DB H 0.106325 0.238633 0.551351 0.197 Uiso 0.503(5) 1 calc R U P A 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
O1 H1 0.8400 . ?
O1 C111 1.461(9) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
O2 H2A 0.8395 . ?
O2 C109 1.418(10) . ?
C109 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
O3 H3A 0.8400 . ?
O3 C110 1.368(11) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
N1 C1 1.327(7) . ?
N1 C4 1.394(7) . ?
N2 H2 0.8800 . ?
N2 C10 1.378(6) . ?
N2 C13 1.354(6) . ?
N3 H3 0.8800 . ?
N3 C19 1.379(6) . ?
N3 C22 1.333(6) . ?
N4 H4 0.8800 . ?
N4 C36 1.367(6) . ?
N4 C37 1.406(5) . ?
N5 H5 0.8800 . ?
N5 C39 1.345(5) . ?
N5 C42 1.386(5) . ?
N6 H6 0.8800 . ?
N6 C48 1.365(6) . ?
N6 C51 1.366(5) . ?
N7 C57 1.391(6) . ?
N7 C60 1.322(7) . ?
N8 H8 0.8800 . ?
N8 C74 1.399(6) . ?
N8 C75 1.365(8) . ?
N9 C77 1.377(6) . ?
N9 C80 1.397(7) . ?
N10 H10 0.8800 . ?
N10 C95 1.396(7) . ?
N10 C96 1.386(6) . ?
N11 C85 1.400(5) . ?
N11 C88 1.322(5) . ?
C1 C2 1.474(6) . ?
C1 C98 1.453(8) . ?
C2 C3 1.365(9) . ?
C2 C5 1.502(10) . ?
C3 C4 1.463(7) . ?
C3 C7 1.505(7) . ?
C4 C9 1.354(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.492(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.424(7) . ?
C10 C11 1.405(8) . ?
C11 C12 1.397(7) . ?
C11 C14 1.528(8) . ?
C12 C13 1.387(8) . ?
C12 C16 1.507(8) . ?
C13 C18 1.506(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.511(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.376(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.415(7) . ?
C18 C80 1.421(7) . ?
C19 C20 1.445(7) . ?
C20 C21 1.383(7) . ?
C20 C23 1.509(6) . ?
C21 C22 1.428(6) . ?
C21 C25 1.501(7) . ?
C22 C27 1.446(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.540(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.399(7) . ?
C27 C38 1.416(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.401(6) . ?
C30 C31 1.456(6) . ?
C30 C37 1.405(7) . ?
C31 C32 1.387(7) . ?
C31 C36 1.419(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(6) . ?
C34 C35 1.399(7) . ?
C34 C39 1.457(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(6) . ?
C37 C38 1.365(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.416(6) . ?
C40 C41 1.413(6) . ?
C40 C43 1.496(6) . ?
C41 C42 1.432(6) . ?
C41 C45 1.503(6) . ?
C42 C47 1.420(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.504(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.523(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.487(6) . ?
C47 C85 1.417(6) . ?
C48 C49 1.383(7) . ?
C49 C50 1.427(7) . ?
C49 C52 1.522(8) . ?
C50 C51 1.397(8) . ?
C50 C54 1.500(7) . ?
C51 C56 1.449(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.521(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.538(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C57 1.358(8) . ?
C57 C58 1.453(8) . ?
C58 C59 1.349(8) . ?
C58 C61 1.515(7) . ?
C59 C60 1.461(7) . ?
C59 C63 1.627(9) . ?
C60 C65 1.480(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.386(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.461(9) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.445(8) . ?
C65 C76 1.392(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.404(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.381(8) . ?
C68 C69 1.439(7) . ?
C68 C75 1.405(8) . ?
C69 C70 1.426(7) . ?
C69 C74 1.394(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.357(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.397(8) . ?
C72 C73 1.405(7) . ?
C72 C77 1.494(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.397(8) . ?
C75 C76 1.414(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.416(9) . ?
C78 C79 1.393(8) . ?
C78 C81 1.533(11) . ?
C79 C80 1.435(9) . ?
C79 C83 1.624(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.422(13) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.384(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.437(6) . ?
C86 C87 1.391(6) . ?
C86 C89 1.547(7) . ?
C87 C88 1.446(6) . ?
C87 C91 1.514(7) . ?
C88 C93 1.480(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.375(11) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.544(10) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.359(7) . ?
C93 C104 1.443(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.393(6) . ?
C95 C102 1.418(6) . ?
C96 C97 1.368(8) . ?
C96 C101 1.415(7) . ?
C97 H97 0.9500 . ?
C97 C98 1.420(7) . ?
C98 C99 1.410(8) . ?
C99 H99 0.9500 . ?
C99 C100 1.357(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.398(6) . ?
C101 C102 1.450(7) . ?
C102 C103 1.371(7) . ?
C103 H103 0.9500 . ?
C103 C104 1.371(6) . ?
C104 H104 0.9500 . ?
O4 C105 1.426(8) . ?
O4 C108 1.478(9) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C105 C106 1.507(9) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C106 C107 1.508(9) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C107 C108 1.537(9) . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
O4A C1A 1.383(9) . ?
O4A C1D 1.477(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1C 1.491(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.542(10) . ?
C1B C1D 1.547(10) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C111 O1 H1 109.5 . . ?
O1 C111 H11A 109.5 . . ?
O1 C111 H11B 109.5 . . ?
O1 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C109 O2 H2A 96.4 . . ?
O2 C109 H10I 109.5 . . ?
O2 C109 H10J 109.5 . . ?
O2 C109 H10K 109.5 . . ?
H10I C109 H10J 109.5 . . ?
H10I C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C110 O3 H3A 109.5 . . ?
O3 C110 H11D 109.5 . . ?
O3 C110 H11E 109.5 . . ?
O3 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C1 N1 C4 108.3(4) . . ?
C10 N2 H2 125.3 . . ?
C13 N2 H2 125.3 . . ?
C13 N2 C10 109.4(5) . . ?
C19 N3 H3 123.8 . . ?
C22 N3 H3 123.8 . . ?
C22 N3 C19 112.3(4) . . ?
C36 N4 H4 126.0 . . ?
C36 N4 C37 107.9(4) . . ?
C37 N4 H4 126.0 . . ?
C39 N5 H5 124.4 . . ?
C39 N5 C42 111.2(3) . . ?
C42 N5 H5 124.4 . . ?
C48 N6 H6 125.2 . . ?
C48 N6 C51 109.7(4) . . ?
C51 N6 H6 125.2 . . ?
C60 N7 C57 108.0(4) . . ?
C74 N8 H8 125.7 . . ?
C75 N8 H8 125.7 . . ?
C75 N8 C74 108.6(6) . . ?
C77 N9 C80 105.6(5) . . ?
C95 N10 H10 125.6 . . ?
C96 N10 H10 125.6 . . ?
C96 N10 C95 108.7(4) . . ?
C88 N11 C85 108.3(3) . . ?
N1 C1 C2 109.9(5) . . ?
N1 C1 C98 120.7(4) . . ?
C98 C1 C2 129.4(5) . . ?
C1 C2 C5 125.4(6) . . ?
C3 C2 C1 106.6(5) . . ?
C3 C2 C5 127.7(5) . . ?
C2 C3 C4 106.5(4) . . ?
C2 C3 C7 128.1(5) . . ?
C4 C3 C7 125.4(6) . . ?
N1 C4 C3 108.5(5) . . ?
C9 C4 N1 123.0(5) . . ?
C9 C4 C3 128.6(5) . . ?
C2 C5 H5A 108.6 . . ?
C2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C2 114.4(8) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.6 . . ?
C3 C7 H7B 109.6 . . ?
C3 C7 C8 110.2(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9 116.9 . . ?
C4 C9 C10 126.3(5) . . ?
C10 C9 H9 116.9 . . ?
N2 C10 C9 120.3(6) . . ?
N2 C10 C11 106.7(4) . . ?
C11 C10 C9 132.9(5) . . ?
C10 C11 C14 125.5(5) . . ?
C12 C11 C10 108.0(5) . . ?
C12 C11 C14 126.4(6) . . ?
C11 C12 C16 127.7(6) . . ?
C13 C12 C11 106.7(5) . . ?
C13 C12 C16 125.6(5) . . ?
N2 C13 C12 109.1(4) . . ?
N2 C13 C18 113.2(5) . . ?
C12 C13 C18 137.6(5) . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C11 112.1(6) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 108.3 . . ?
C12 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 C12 115.8(7) . . ?
C17 C16 H16A 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 115.4(4) . . ?
C19 C18 C80 123.7(5) . . ?
C80 C18 C13 119.7(5) . . ?
N3 C19 C18 120.8(4) . . ?
N3 C19 C20 105.3(5) . . ?
C18 C19 C20 133.9(5) . . ?
C19 C20 C23 128.9(5) . . ?
C21 C20 C19 107.3(4) . . ?
C21 C20 C23 123.8(4) . . ?
C20 C21 C22 107.8(4) . . ?
C20 C21 C25 127.4(4) . . ?
C22 C21 C25 124.7(5) . . ?
N3 C22 C21 107.1(5) . . ?
N3 C22 C27 118.1(4) . . ?
C21 C22 C27 134.1(5) . . ?
C20 C23 H23A 109.1 . . ?
C20 C23 H23B 109.1 . . ?
C20 C23 C24 112.5(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.2 . . ?
C21 C25 H25B 109.2 . . ?
C21 C25 C26 111.9(4) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 125.9(4) . . ?
C28 C27 C38 119.2(4) . . ?
C38 C27 C22 114.9(5) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 135.7(5) . . ?
C29 C30 C37 117.3(4) . . ?
C37 C30 C31 107.0(3) . . ?
C32 C31 C30 136.1(4) . . ?
C32 C31 C36 118.5(4) . . ?
C36 C31 C30 105.4(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.9(4) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C39 124.4(4) . . ?
C35 C34 C33 118.5(4) . . ?
C35 C34 C39 117.1(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 H35 120.3 . . ?
N4 C36 C31 110.6(4) . . ?
N4 C36 C35 127.5(4) . . ?
C35 C36 C31 121.9(4) . . ?
C30 C37 N4 109.0(4) . . ?
C38 C37 N4 126.8(5) . . ?
C38 C37 C30 124.2(4) . . ?
C27 C38 H38 121.0 . . ?
C37 C38 C27 118.0(5) . . ?
C37 C38 H38 121.0 . . ?
N5 C39 C34 118.3(4) . . ?
N5 C39 C40 108.1(3) . . ?
C40 C39 C34 133.4(4) . . ?
C39 C40 C43 127.3(4) . . ?
C41 C40 C39 107.3(4) . . ?
C41 C40 C43 125.4(4) . . ?
C40 C41 C42 107.0(4) . . ?
C40 C41 C45 123.3(4) . . ?
C42 C41 C45 129.7(4) . . ?
N5 C42 C41 106.3(3) . . ?
N5 C42 C47 120.2(4) . . ?
C47 C42 C41 133.4(4) . . ?
C40 C43 H43A 108.7 . . ?
C40 C43 H43B 108.7 . . ?
C40 C43 C44 114.3(5) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.1 . . ?
C41 C45 H45B 109.1 . . ?
C41 C45 C46 112.4(5) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 C48 116.6(3) . . ?
C85 C47 C42 123.8(3) . . ?
C85 C47 C48 118.5(4) . . ?
N6 C48 C47 113.0(4) . . ?
N6 C48 C49 108.7(4) . . ?
C49 C48 C47 138.3(5) . . ?
C48 C49 C50 106.8(5) . . ?
C48 C49 C52 127.9(4) . . ?
C50 C49 C52 125.3(4) . . ?
C49 C50 C54 125.6(6) . . ?
C51 C50 C49 106.9(4) . . ?
C51 C50 C54 127.5(5) . . ?
N6 C51 C50 107.9(5) . . ?
N6 C51 C56 119.6(5) . . ?
C50 C51 C56 132.5(4) . . ?
C49 C52 H52A 108.5 . . ?
C49 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C53 C52 C49 115.2(4) . . ?
C53 C52 H52A 108.5 . . ?
C53 C52 H52B 108.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 110.1 . . ?
C50 C54 H54B 110.1 . . ?
C50 C54 C55 107.8(5) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56 117.0 . . ?
C57 C56 C51 126.1(4) . . ?
C57 C56 H56 117.0 . . ?
N7 C57 C58 108.8(5) . . ?
C56 C57 N7 122.0(5) . . ?
C56 C57 C58 129.2(4) . . ?
C57 C58 C61 123.9(6) . . ?
C59 C58 C57 106.0(4) . . ?
C59 C58 C61 129.9(6) . . ?
C58 C59 C60 107.8(6) . . ?
C58 C59 C63 124.6(5) . . ?
C60 C59 C63 127.5(5) . . ?
N7 C60 C59 109.4(4) . . ?
N7 C60 C65 119.9(5) . . ?
C59 C60 C65 130.6(6) . . ?
C58 C61 H61A 109.3 . . ?
C58 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C58 111.5(6) . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 110.1 . . ?
C59 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 C59 107.9(7) . . ?
C64 C63 H63A 110.1 . . ?
C64 C63 H63B 110.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C60 114.1(6) . . ?
C76 C65 C60 123.4(6) . . ?
C76 C65 C66 122.3(5) . . ?
C65 C66 H66 120.6 . . ?
C67 C66 C65 118.8(6) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.6(6) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C69 134.5(6) . . ?
C67 C68 C75 120.6(5) . . ?
C75 C68 C69 104.8(6) . . ?
C70 C69 C68 133.0(7) . . ?
C74 C69 C68 108.6(5) . . ?
C74 C69 C70 118.2(5) . . ?
C69 C70 H70 120.9 . . ?
C71 C70 C69 118.1(6) . . ?
C71 C70 H70 120.9 . . ?
C70 C71 H71 118.0 . . ?
C70 C71 C72 124.0(5) . . ?
C72 C71 H71 118.0 . . ?
C71 C72 C73 118.6(5) . . ?
C71 C72 C77 120.5(5) . . ?
C73 C72 C77 120.8(6) . . ?
C72 C73 H73 121.2 . . ?
C74 C73 C72 117.6(6) . . ?
C74 C73 H73 121.2 . . ?
C69 C74 N8 107.5(5) . . ?
C69 C74 C73 123.2(5) . . ?
C73 C74 N8 129.3(7) . . ?
N8 C75 C68 110.4(5) . . ?
N8 C75 C76 127.2(6) . . ?
C68 C75 C76 122.3(7) . . ?
C65 C76 C75 116.3(6) . . ?
C65 C76 H76 121.8 . . ?
C75 C76 H76 121.8 . . ?
N9 C77 C72 114.5(6) . . ?
N9 C77 C78 111.3(4) . . ?
C78 C77 C72 134.2(5) . . ?
C77 C78 C81 127.2(6) . . ?
C79 C78 C77 106.5(6) . . ?
C79 C78 C81 126.3(7) . . ?
C78 C79 C80 106.7(6) . . ?
C78 C79 C83 122.2(7) . . ?
C80 C79 C83 130.0(5) . . ?
N9 C80 C18 118.3(6) . . ?
N9 C80 C79 109.6(4) . . ?
C18 C80 C79 132.0(5) . . ?
C78 C81 H81A 109.8 . . ?
C78 C81 H81B 109.8 . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 C78 109.4(10) . . ?
C82 C81 H81A 109.8 . . ?
C82 C81 H81B 109.8 . . ?
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 . . ?
C79 C83 H83A 110.4 . . ?
C79 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 C79 106.5(9) . . ?
C84 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N11 C85 C47 119.2(4) . . ?
N11 C85 C86 108.1(4) . . ?
C47 C85 C86 132.3(4) . . ?
C85 C86 C89 129.1(4) . . ?
C87 C86 C85 107.0(4) . . ?
C87 C86 C89 123.8(4) . . ?
C86 C87 C88 105.9(4) . . ?
C86 C87 C91 126.2(4) . . ?
C88 C87 C91 127.8(4) . . ?
N11 C88 C87 110.7(4) . . ?
N11 C88 C93 119.1(4) . . ?
C87 C88 C93 129.8(4) . . ?
C86 C89 H89A 109.0 . . ?
C86 C89 H89B 109.0 . . ?
H89A C89 H89B 107.8 . . ?
C90 C89 C86 112.7(8) . . ?
C90 C89 H89A 109.0 . . ?
C90 C89 H89B 109.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C87 C91 H91A 108.7 . . ?
C87 C91 H91B 108.7 . . ?
C87 C91 C92 114.1(6) . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C88 124.7(4) . . ?
C94 C93 C104 119.3(4) . . ?
C104 C93 C88 115.9(4) . . ?
C93 C94 H94 120.1 . . ?
C93 C94 C95 119.7(4) . . ?
C95 C94 H94 120.1 . . ?
N10 C95 C102 109.3(4) . . ?
C94 C95 N10 129.4(4) . . ?
C94 C95 C102 121.0(5) . . ?
N10 C96 C101 108.7(4) . . ?
C97 C96 N10 129.3(5) . . ?
C97 C96 C101 122.0(4) . . ?
C96 C97 H97 120.8 . . ?
C96 C97 C98 118.4(5) . . ?
C98 C97 H97 120.8 . . ?
C97 C98 C1 121.2(5) . . ?
C99 C98 C1 120.5(4) . . ?
C99 C98 C97 118.3(5) . . ?
C98 C99 H99 118.4 . . ?
C100 C99 C98 123.2(5) . . ?
C100 C99 H99 118.4 . . ?
C99 C100 H100 120.8 . . ?
C99 C100 C101 118.5(5) . . ?
C101 C100 H100 120.8 . . ?
C96 C101 C102 107.5(4) . . ?
C100 C101 C96 119.4(5) . . ?
C100 C101 C102 133.0(5) . . ?
C95 C102 C101 105.7(5) . . ?
C103 C102 C95 118.9(4) . . ?
C103 C102 C101 135.3(4) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.7(4) . . ?
C104 C103 H103 119.7 . . ?
C93 C104 H104 119.9 . . ?
C103 C104 C93 120.2(5) . . ?
C103 C104 H104 119.9 . . ?
C105 O4 C108 102.8(8) . . ?
O4 C105 H10A 109.1 . . ?
O4 C105 H10B 109.1 . . ?
O4 C105 C106 112.5(9) . . ?
H10A C105 H10B 107.8 . . ?
C106 C105 H10A 109.1 . . ?
C106 C105 H10B 109.1 . . ?
C105 C106 H10C 110.9 . . ?
C105 C106 H10D 110.9 . . ?
C105 C106 C107 104.3(9) . . ?
H10C C106 H10D 108.9 . . ?
C107 C106 H10C 110.9 . . ?
C107 C106 H10D 110.9 . . ?
C106 C107 H10E 111.2 . . ?
C106 C107 H10F 111.2 . . ?
C106 C107 C108 102.8(10) . . ?
H10E C107 H10F 109.1 . . ?
C108 C107 H10E 111.2 . . ?
C108 C107 H10F 111.2 . . ?
O4 C108 C107 112.2(9) . . ?
O4 C108 H10G 109.2 . . ?
O4 C108 H10H 109.2 . . ?
C107 C108 H10G 109.2 . . ?
C107 C108 H10H 109.2 . . ?
H10G C108 H10H 107.9 . . ?
C1A O4A C1D 113.8(12) . . ?
O4A C1A H1AA 110.0 . . ?
O4A C1A H1AB 110.0 . . ?
O4A C1A C1C 108.6(13) . . ?
H1AA C1A H1AB 108.4 . . ?
C1C C1A H1AA 110.0 . . ?
C1C C1A H1AB 110.0 . . ?
H1BA C1B H1BB 108.7 . . ?
C1C C1B H1BA 110.6 . . ?
C1C C1B H1BB 110.6 . . ?
C1C C1B C1D 105.9(15) . . ?
C1D C1B H1BA 110.6 . . ?
C1D C1B H1BB 110.6 . . ?
C1A C1C C1B 105.8(15) . . ?
C1A C1C H1CA 110.6 . . ?
C1A C1C H1CB 110.6 . . ?
C1B C1C H1CA 110.6 . . ?
C1B C1C H1CB 110.6 . . ?
H1CA C1C H1CB 108.7 . . ?
O4A C1D C1B 102.6(13) . . ?
O4A C1D H1DA 111.3 . . ?
O4A C1D H1DB 111.3 . . ?
C1B C1D H1DA 111.3 . . ?
C1B C1D H1DB 111.3 . . ?
H1DA C1D H1DB 109.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O3 0.84 1.95 2.727(7) 152.5 . yes
O2 H2A N7 0.84 2.23 3.001(7) 152.1 2_766 yes
O3 H3A O2 0.84 1.95 2.729(9) 154.3 . yes
N2 H2 N1 0.88 2.11 2.714(7) 125.1 . yes
N3 H3 N9 0.88 1.95 2.584(6) 127.6 . yes
N4 H4 O4A 0.88 1.97 2.832(9) 167.5 1_655 yes
N6 H6 N7 0.88 2.08 2.690(7) 125.9 . yes
N8 H8 O4 0.88 2.02 2.900(9) 173.2 2_666 yes
N10 H10 O1 0.88 1.98 2.826(6) 161.4 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.1(8) . . . . ?
N1 C1 C2 C5 176.8(7) . . . . ?
N1 C1 C98 C97 134.7(6) . . . . ?
N1 C1 C98 C99 -46.3(9) . . . . ?
N1 C4 C9 C10 -2.9(10) . . . . ?
N2 C10 C11 C12 0.9(7) . . . . ?
N2 C10 C11 C14 178.5(5) . . . . ?
N2 C13 C18 C19 76.2(5) . . . . ?
N2 C13 C18 C80 -91.6(6) . . . . ?
N3 C19 C20 C21 -2.7(4) . . . . ?
N3 C19 C20 C23 176.9(4) . . . . ?
N3 C22 C27 C28 -142.1(4) . . . . ?
N3 C22 C27 C38 34.6(6) . . . . ?
N4 C37 C38 C27 177.5(5) . . . . ?
N5 C39 C40 C41 -1.9(6) . . . . ?
N5 C39 C40 C43 178.4(5) . . . . ?
N5 C42 C47 C48 -158.7(5) . . . . ?
N5 C42 C47 C85 9.2(8) . . . . ?
N6 C48 C49 C50 1.5(5) . . . . ?
N6 C48 C49 C52 -177.0(4) . . . . ?
N6 C51 C56 C57 -5.3(8) . . . . ?
N7 C57 C58 C59 -1.5(7) . . . . ?
N7 C57 C58 C61 -176.1(5) . . . . ?
N7 C60 C65 C66 -28.2(7) . . . . ?
N7 C60 C65 C76 146.8(6) . . . . ?
N8 C75 C76 C65 175.5(5) . . . . ?
N9 C77 C78 C79 4.2(8) . . . . ?
N9 C77 C78 C81 -174.4(8) . . . . ?
N10 C95 C102 C101 1.5(6) . . . . ?
N10 C95 C102 C103 179.0(4) . . . . ?
N10 C96 C97 C98 174.8(5) . . . . ?
N10 C96 C101 C100 -177.5(5) . . . . ?
N10 C96 C101 C102 0.1(6) . . . . ?
N11 C85 C86 C87 -1.1(6) . . . . ?
N11 C85 C86 C89 -177.5(7) . . . . ?
N11 C88 C93 C94 -154.4(5) . . . . ?
N11 C88 C93 C104 21.1(7) . . . . ?
C1 N1 C4 C3 -2.1(7) . . . . ?
C1 N1 C4 C9 177.0(6) . . . . ?
C1 C2 C3 C4 -3.2(7) . . . . ?
C1 C2 C3 C7 175.6(6) . . . . ?
C1 C2 C5 C6 -66.5(10) . . . . ?
C1 C98 C99 C100 178.5(6) . . . . ?
C2 C1 C98 C97 -45.9(10) . . . . ?
C2 C1 C98 C99 133.1(7) . . . . ?
C2 C3 C4 N1 3.4(7) . . . . ?
C2 C3 C4 C9 -175.7(7) . . . . ?
C2 C3 C7 C8 -83.4(8) . . . . ?
C3 C2 C5 C6 107.1(10) . . . . ?
C3 C4 C9 C10 176.0(6) . . . . ?
C4 N1 C1 C2 0.1(7) . . . . ?
C4 N1 C1 C98 179.6(6) . . . . ?
C4 C3 C7 C8 95.3(8) . . . . ?
C4 C9 C10 N2 -4.3(9) . . . . ?
C4 C9 C10 C11 178.9(7) . . . . ?
C5 C2 C3 C4 -177.8(8) . . . . ?
C5 C2 C3 C7 1.1(13) . . . . ?
C7 C3 C4 N1 -175.5(6) . . . . ?
C7 C3 C4 C9 5.4(11) . . . . ?
C9 C10 C11 C12 178.0(6) . . . . ?
C9 C10 C11 C14 -4.4(11) . . . . ?
C10 N2 C13 C12 1.1(6) . . . . ?
C10 N2 C13 C18 -178.0(4) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C10 C11 C12 C16 178.2(6) . . . . ?
C10 C11 C14 C15 -94.6(7) . . . . ?
C11 C12 C13 N2 -0.5(6) . . . . ?
C11 C12 C13 C18 178.3(6) . . . . ?
C11 C12 C16 C17 -173.9(8) . . . . ?
C12 C11 C14 C15 82.5(8) . . . . ?
C12 C13 C18 C19 -102.6(8) . . . . ?
C12 C13 C18 C80 89.6(8) . . . . ?
C13 N2 C10 C9 -178.8(5) . . . . ?
C13 N2 C10 C11 -1.2(6) . . . . ?
C13 C12 C16 C17 4.2(11) . . . . ?
C13 C18 C19 N3 -156.3(4) . . . . ?
C13 C18 C19 C20 20.8(8) . . . . ?
C13 C18 C80 N9 160.1(5) . . . . ?
C13 C18 C80 C79 -15.4(10) . . . . ?
C14 C11 C12 C13 -177.8(6) . . . . ?
C14 C11 C12 C16 0.6(10) . . . . ?
C16 C12 C13 N2 -179.0(5) . . . . ?
C16 C12 C13 C18 -0.2(11) . . . . ?
C18 C19 C20 C21 179.9(5) . . . . ?
C18 C19 C20 C23 -0.5(8) . . . . ?
C19 N3 C22 C21 2.6(5) . . . . ?
C19 N3 C22 C27 -169.2(3) . . . . ?
C19 C18 C80 N9 -6.6(8) . . . . ?
C19 C18 C80 C79 177.9(6) . . . . ?
C19 C20 C21 C22 4.2(5) . . . . ?
C19 C20 C21 C25 -175.9(4) . . . . ?
C19 C20 C23 C24 -98.9(6) . . . . ?
C20 C21 C22 N3 -4.2(5) . . . . ?
C20 C21 C22 C27 165.7(4) . . . . ?
C20 C21 C25 C26 83.9(5) . . . . ?
C21 C20 C23 C24 80.6(6) . . . . ?
C21 C22 C27 C28 48.8(7) . . . . ?
C21 C22 C27 C38 -134.4(5) . . . . ?
C22 N3 C19 C18 177.8(4) . . . . ?
C22 N3 C19 C20 0.0(5) . . . . ?
C22 C21 C25 C26 -96.3(5) . . . . ?
C22 C27 C28 C29 172.1(4) . . . . ?
C22 C27 C38 C37 -172.2(4) . . . . ?
C23 C20 C21 C22 -175.4(4) . . . . ?
C23 C20 C21 C25 4.5(7) . . . . ?
C25 C21 C22 N3 175.9(4) . . . . ?
C25 C21 C22 C27 -14.2(7) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C27 C38 C37 4.7(7) . . . . ?
C28 C29 C30 C31 -175.1(5) . . . . ?
C28 C29 C30 C37 3.1(7) . . . . ?
C29 C30 C31 C32 2.9(10) . . . . ?
C29 C30 C31 C36 179.7(5) . . . . ?
C29 C30 C37 N4 178.3(4) . . . . ?
C29 C30 C37 C38 -2.9(7) . . . . ?
C30 C31 C32 C33 177.4(5) . . . . ?
C30 C31 C36 N4 0.8(5) . . . . ?
C30 C31 C36 C35 -177.7(4) . . . . ?
C30 C37 C38 C27 -1.1(8) . . . . ?
C31 C30 C37 N4 -3.0(5) . . . . ?
C31 C30 C37 C38 175.8(5) . . . . ?
C31 C32 C33 C34 0.0(7) . . . . ?
C32 C31 C36 N4 178.3(4) . . . . ?
C32 C31 C36 C35 -0.2(7) . . . . ?
C32 C33 C34 C35 -1.5(7) . . . . ?
C32 C33 C34 C39 176.1(4) . . . . ?
C33 C34 C35 C36 2.1(7) . . . . ?
C33 C34 C39 N5 -151.9(5) . . . . ?
C33 C34 C39 C40 34.2(9) . . . . ?
C34 C35 C36 N4 -179.5(5) . . . . ?
C34 C35 C36 C31 -1.3(7) . . . . ?
C34 C39 C40 C41 172.4(6) . . . . ?
C34 C39 C40 C43 -7.3(10) . . . . ?
C35 C34 C39 N5 25.7(7) . . . . ?
C35 C34 C39 C40 -148.1(6) . . . . ?
C36 N4 C37 C30 3.5(6) . . . . ?
C36 N4 C37 C38 -175.2(5) . . . . ?
C36 C31 C32 C33 0.8(7) . . . . ?
C37 N4 C36 C31 -2.6(6) . . . . ?
C37 N4 C36 C35 175.8(5) . . . . ?
C37 C30 C31 C32 -175.5(5) . . . . ?
C37 C30 C31 C36 1.3(5) . . . . ?
C38 C27 C28 C29 -4.5(7) . . . . ?
C39 N5 C42 C41 -1.7(6) . . . . ?
C39 N5 C42 C47 174.6(5) . . . . ?
C39 C34 C35 C36 -175.7(4) . . . . ?
C39 C40 C41 C42 0.8(6) . . . . ?
C39 C40 C41 C45 179.2(5) . . . . ?
C39 C40 C43 C44 -91.2(7) . . . . ?
C40 C41 C42 N5 0.5(6) . . . . ?
C40 C41 C42 C47 -175.1(6) . . . . ?
C40 C41 C45 C46 82.6(7) . . . . ?
C41 C40 C43 C44 89.1(7) . . . . ?
C41 C42 C47 C48 16.4(9) . . . . ?
C41 C42 C47 C85 -175.6(6) . . . . ?
C42 N5 C39 C34 -173.0(4) . . . . ?
C42 N5 C39 C40 2.3(6) . . . . ?
C42 C41 C45 C46 -99.4(6) . . . . ?
C42 C47 C48 N6 80.4(6) . . . . ?
C42 C47 C48 C49 -97.9(7) . . . . ?
C42 C47 C85 N11 -3.2(8) . . . . ?
C42 C47 C85 C86 -175.6(6) . . . . ?
C43 C40 C41 C42 -179.5(5) . . . . ?
C43 C40 C41 C45 -1.1(9) . . . . ?
C45 C41 C42 N5 -177.7(5) . . . . ?
C45 C41 C42 C47 6.6(10) . . . . ?
C47 C48 C49 C50 179.9(5) . . . . ?
C47 C48 C49 C52 1.4(9) . . . . ?
C47 C85 C86 C87 171.9(6) . . . . ?
C47 C85 C86 C89 -4.5(12) . . . . ?
C48 N6 C51 C50 -0.6(5) . . . . ?
C48 N6 C51 C56 178.8(4) . . . . ?
C48 C47 C85 N11 164.6(5) . . . . ?
C48 C47 C85 C86 -7.8(9) . . . . ?
C48 C49 C50 C51 -1.8(5) . . . . ?
C48 C49 C50 C54 179.3(5) . . . . ?
C48 C49 C52 C53 6.8(7) . . . . ?
C49 C50 C51 N6 1.5(6) . . . . ?
C49 C50 C51 C56 -177.8(5) . . . . ?
C49 C50 C54 C55 -92.5(8) . . . . ?
C50 C49 C52 C53 -171.4(4) . . . . ?
C50 C51 C56 C57 173.9(6) . . . . ?
C51 N6 C48 C47 -179.4(4) . . . . ?
C51 N6 C48 C49 -0.6(5) . . . . ?
C51 C50 C54 C55 88.8(7) . . . . ?
C51 C56 C57 N7 0.9(9) . . . . ?
C51 C56 C57 C58 -179.3(6) . . . . ?
C52 C49 C50 C51 176.7(5) . . . . ?
C52 C49 C50 C54 -2.2(8) . . . . ?
C54 C50 C51 N6 -179.6(5) . . . . ?
C54 C50 C51 C56 1.1(9) . . . . ?
C56 C57 C58 C59 178.6(6) . . . . ?
C56 C57 C58 C61 4.1(10) . . . . ?
C57 N7 C60 C59 -2.0(7) . . . . ?
C57 N7 C60 C65 176.3(5) . . . . ?
C57 C58 C59 C60 0.3(7) . . . . ?
C57 C58 C59 C63 177.9(6) . . . . ?
C57 C58 C61 C62 78.1(8) . . . . ?
C58 C59 C60 N7 1.1(7) . . . . ?
C58 C59 C60 C65 -177.0(6) . . . . ?
C58 C59 C63 C64 108.1(7) . . . . ?
C59 C58 C61 C62 -95.1(10) . . . . ?
C59 C60 C65 C66 149.7(6) . . . . ?
C59 C60 C65 C76 -35.3(9) . . . . ?
C60 N7 C57 C56 -177.9(6) . . . . ?
C60 N7 C57 C58 2.2(6) . . . . ?
C60 C59 C63 C64 -74.7(8) . . . . ?
C60 C65 C66 C67 175.3(4) . . . . ?
C60 C65 C76 C75 -173.0(4) . . . . ?
C61 C58 C59 C60 174.4(6) . . . . ?
C61 C58 C59 C63 -7.9(11) . . . . ?
C63 C59 C60 N7 -176.5(6) . . . . ?
C63 C59 C60 C65 5.5(11) . . . . ?
C65 C66 C67 C68 -2.0(7) . . . . ?
C66 C65 C76 C75 1.6(8) . . . . ?
C66 C67 C68 C69 -175.7(4) . . . . ?
C66 C67 C68 C75 1.7(7) . . . . ?
C67 C68 C69 C70 0.7(9) . . . . ?
C67 C68 C69 C74 175.3(5) . . . . ?
C67 C68 C75 N8 -177.5(4) . . . . ?
C67 C68 C75 C76 0.3(7) . . . . ?
C68 C69 C70 C71 173.1(5) . . . . ?
C68 C69 C74 N8 3.4(5) . . . . ?
C68 C69 C74 C73 -174.7(4) . . . . ?
C68 C75 C76 C65 -1.9(8) . . . . ?
C69 C68 C75 N8 0.6(5) . . . . ?
C69 C68 C75 C76 178.4(4) . . . . ?
C69 C70 C71 C72 -1.5(7) . . . . ?
C70 C69 C74 N8 178.9(4) . . . . ?
C70 C69 C74 C73 0.7(7) . . . . ?
C70 C71 C72 C73 4.3(7) . . . . ?
C70 C71 C72 C77 -171.6(4) . . . . ?
C71 C72 C73 C74 -4.4(7) . . . . ?
C71 C72 C77 N9 1.5(6) . . . . ?
C71 C72 C77 C78 177.5(7) . . . . ?
C72 C73 C74 N8 -175.7(5) . . . . ?
C72 C73 C74 C69 2.0(7) . . . . ?
C72 C77 C78 C79 -171.8(6) . . . . ?
C72 C77 C78 C81 9.6(13) . . . . ?
C73 C72 C77 N9 -174.3(4) . . . . ?
C73 C72 C77 C78 1.7(9) . . . . ?
C74 N8 C75 C68 1.5(6) . . . . ?
C74 N8 C75 C76 -176.2(5) . . . . ?
C74 C69 C70 C71 -1.0(6) . . . . ?
C75 N8 C74 C69 -3.0(6) . . . . ?
C75 N8 C74 C73 174.9(5) . . . . ?
C75 C68 C69 C70 -177.0(5) . . . . ?
C75 C68 C69 C74 -2.5(5) . . . . ?
C76 C65 C66 C67 0.3(7) . . . . ?
C77 N9 C80 C18 -171.5(4) . . . . ?
C77 N9 C80 C79 5.0(6) . . . . ?
C77 C72 C73 C74 171.5(4) . . . . ?
C77 C78 C79 C80 -0.9(8) . . . . ?
C77 C78 C79 C83 -170.2(7) . . . . ?
C77 C78 C81 C82 -91.8(10) . . . . ?
C78 C79 C80 N9 -2.5(8) . . . . ?
C78 C79 C80 C18 173.3(6) . . . . ?
C78 C79 C83 C84 -99.1(8) . . . . ?
C79 C78 C81 C82 89.9(12) . . . . ?
C80 N9 C77 C72 171.2(4) . . . . ?
C80 N9 C77 C78 -5.7(6) . . . . ?
C80 C18 C19 N3 10.9(7) . . . . ?
C80 C18 C19 C20 -171.9(5) . . . . ?
C80 C79 C83 C84 94.4(9) . . . . ?
C81 C78 C79 C80 177.6(8) . . . . ?
C81 C78 C79 C83 8.4(13) . . . . ?
C83 C79 C80 N9 165.6(7) . . . . ?
C83 C79 C80 C18 -18.6(12) . . . . ?
C85 N11 C88 C87 -1.2(6) . . . . ?
C85 N11 C88 C93 171.8(5) . . . . ?
C85 C47 C48 N6 -88.2(5) . . . . ?
C85 C47 C48 C49 93.5(7) . . . . ?
C85 C86 C87 C88 0.4(7) . . . . ?
C85 C86 C87 C91 178.3(6) . . . . ?
C85 C86 C89 C90 -93.8(8) . . . . ?
C86 C87 C88 N11 0.5(7) . . . . ?
C86 C87 C88 C93 -171.5(5) . . . . ?
C86 C87 C91 C92 86.5(8) . . . . ?
C87 C86 C89 C90 90.4(9) . . . . ?
C87 C88 C93 C94 17.1(9) . . . . ?
C87 C88 C93 C104 -167.4(6) . . . . ?
C88 N11 C85 C47 -172.6(5) . . . . ?
C88 N11 C85 C86 1.5(6) . . . . ?
C88 C87 C91 C92 -96.1(8) . . . . ?
C88 C93 C94 C95 172.5(5) . . . . ?
C88 C93 C104 C103 -172.6(4) . . . . ?
C89 C86 C87 C88 177.0(7) . . . . ?
C89 C86 C87 C91 -5.1(11) . . . . ?
C91 C87 C88 N11 -177.3(6) . . . . ?
C91 C87 C88 C93 10.6(11) . . . . ?
C93 C94 C95 N10 -175.1(5) . . . . ?
C93 C94 C95 C102 -0.3(8) . . . . ?
C94 C93 C104 C103 3.2(7) . . . . ?
C94 C95 C102 C101 -174.3(5) . . . . ?
C94 C95 C102 C103 3.3(8) . . . . ?
C95 N10 C96 C97 -178.5(6) . . . . ?
C95 N10 C96 C101 0.8(6) . . . . ?
C95 C102 C103 C104 -3.0(7) . . . . ?
C96 N10 C95 C94 173.8(5) . . . . ?
C96 N10 C95 C102 -1.4(6) . . . . ?
C96 C97 C98 C1 -176.4(6) . . . . ?
C96 C97 C98 C99 4.6(9) . . . . ?
C96 C101 C102 C95 -1.0(6) . . . . ?
C96 C101 C102 C103 -177.9(6) . . . . ?
C97 C96 C101 C100 1.8(8) . . . . ?
C97 C96 C101 C102 179.5(5) . . . . ?
C97 C98 C99 C100 -2.5(9) . . . . ?
C98 C1 C2 C3 -177.4(6) . . . . ?
C98 C1 C2 C5 -2.7(12) . . . . ?
C98 C99 C100 C101 -0.1(9) . . . . ?
C99 C100 C101 C96 0.5(8) . . . . ?
C99 C100 C101 C102 -176.4(6) . . . . ?
C100 C101 C102 C95 176.2(6) . . . . ?
C100 C101 C102 C103 -0.7(11) . . . . ?
C101 C96 C97 C98 -4.4(9) . . . . ?
C101 C102 C103 C104 173.7(5) . . . . ?
C102 C103 C104 C93 -0.2(7) . . . . ?
C104 C93 C94 C95 -2.9(7) . . . . ?
O4 C105 C106 C107 24.9(14) . . . . ?
C105 O4 C108 C107 6.7(16) . . . . ?
C105 C106 C107 C108 -18.2(14) . . . . ?
C106 C107 C108 O4 7.7(16) . . . . ?
C108 O4 C105 C106 -19.5(14) . . . . ?
O4A C1A C1C C1B 4(2) . . . . ?
C1A O4A C1D C1B -16.8(16) . . . . ?
C1C C1B C1D O4A 18(2) . . . . ?
C1D O4A C1A C1C 8.5(16) . . . . ?
C1D C1B C1C C1A -14(2) . . . . ?

_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_t_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2150675'
loop_
_audit_author_name
_audit_author_address
'weinan zhou'
;ShangHai University
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H101 B4 F8 N11, 5(C H4 O)'
_chemical_formula_sum            'C109 H121 B4 F8 N11 O5'
_chemical_formula_weight         1860.40
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   17.2251(4)
_cell_length_b                   23.1997(7)
_cell_length_c                   28.8441(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11526.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9297
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      67.68
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0920 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.7942.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            76414
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.405
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                15514
_reflns_number_total             20956
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 5605 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.30(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         20956
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1908P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2518
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C24A-C23 = C24-C23
 1.54 with sigma of 0.01
 C15-C14 = C15A-C14
 1.54 with sigma of 0.01
 C72A-C69 = C72-C69
 1.51 with sigma of 0.01
 C73-C72 = C73A-C72A
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C24A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C15A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C73A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(2)
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(2)
 Sof(C72A)=Sof(H72C)=Sof(H72D)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(3)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(3)
5.a Riding coordinates:
 O4(H4), C108(H10U,H10V,H10W), C24A(H24D,H24E,H24F)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C14(H14C,H14D), C23(H23A,H23B), C23(H23C,
 H23D), C25(H25A,H25B), C43(H43A,H43B), C45(H45A,H45B), C52(H52A,H52B),
 C54(H54A,H54B), C72(H72A,H72B), C74(H74A,H74B), C81(H81A,H81B), C83(H83A,H83B),
  C101(H10B,H10C), C103(H10G,H10H), C72A(H72C,H72D)
5.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N10(H10), N11(H11), C5(H5A), C10(H10A), C16(H16), C28(H28), C31(H31),
 C32(H32), C34(H34), C35(H35), C37(H37), C57(H57), C58(H58), C61(H61), C62(H62),
  C64(H64), C67(H67), C76(H76), C86(H86), C87(H87), C90(H90), C91(H91),
 C93(H93), C96(H96)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C73(H73A,H73B,H73C),
 C75(H75A,H75B,H75C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C102(H10D,H10E,
 H10F), C104(H10I,H10J,H10K), C106(H10L,H10M,H10N), C105(H10O,H10P,H10Q),
 C107(H10R,H10S,H10T), C109(H10X,H10Y,H), C15A(H15D,H15E,H15F), C73A(H73D,H73E,
 H73F)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O5(H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5024(4) 0.7083(2) 0.9085(3) 0.164(3) Uani 1 1 d . . . . .
F2 F 0.4976(3) 0.6391(3) 0.85692(17) 0.131(2) Uani 1 1 d . . . . .
F3 F 0.43162(19) 0.76927(14) 0.74056(13) 0.0740(9) Uani 1 1 d . . . . .
F4 F 0.5425(3) 0.80651(15) 0.71122(12) 0.0822(10) Uani 1 1 d . . . . .
F5 F 0.06106(19) 0.69672(15) 0.59047(13) 0.0718(8) Uani 1 1 d . . . . .
F6 F 0.0270(2) 0.60145(15) 0.59461(12) 0.0731(8) Uani 1 1 d . . . . .
F7 F -0.0251(2) 0.77565(14) 0.77510(13) 0.0777(9) Uani 1 1 d . . . . .
F8 F 0.09631(17) 0.75715(12) 0.74805(13) 0.0662(8) Uani 1 1 d . . . . .
N1 N 0.5201(3) 0.6106(3) 0.9358(2) 0.0840(16) Uani 1 1 d . . . . .
N2 N 0.6212(3) 0.6621(2) 0.88869(19) 0.0697(12) Uani 1 1 d . . . . .
N3 N 0.5335(2) 0.80046(19) 0.79331(16) 0.0592(10) Uani 1 1 d . . . . .
N4 N 0.5456(2) 0.71098(18) 0.74447(15) 0.0566(9) Uani 1 1 d . . . . .
N5 N 0.2963(3) 0.61531(19) 0.62243(16) 0.0615(10) Uani 1 1 d . . . . .
H5 H 0.276129 0.587424 0.639256 0.074 Uiso 1 1 calc R U . . .
N6 N 0.0317(3) 0.6460(3) 0.51934(17) 0.0744(13) Uani 1 1 d . . . . .
N7 N -0.0725(3) 0.67095(19) 0.57603(16) 0.0590(10) Uani 1 1 d . . . . .
N8 N -0.0016(2) 0.78965(16) 0.69423(16) 0.0553(9) Uani 1 1 d . . . . .
N9 N -0.0069(2) 0.69125(17) 0.72821(16) 0.0569(10) Uani 1 1 d . . . . .
N10 N 0.2908(3) 0.9006(2) 0.70626(18) 0.0653(11) Uani 1 1 d . . . . .
H10 H 0.309577 0.900634 0.677882 0.078 Uiso 1 1 calc R U . . .
N11 N 0.2550(4) 0.5900(3) 0.8313(3) 0.109(2) Uani 1 1 d . . . . .
H11 H 0.279231 0.570799 0.809303 0.131 Uiso 1 1 calc R U . . .
C1 C 0.4550(4) 0.5906(4) 0.9544(3) 0.086(2) Uani 1 1 d . . . . .
C2 C 0.4704(5) 0.5523(4) 0.9923(3) 0.100(2) Uani 1 1 d . . . . .
C3 C 0.5507(5) 0.5531(4) 0.9981(3) 0.100(2) Uani 1 1 d . . . . .
C4 C 0.5810(4) 0.5878(3) 0.9636(3) 0.0839(18) Uani 1 1 d . . . . .
C5 C 0.6569(5) 0.6034(4) 0.9544(3) 0.095(2) Uani 1 1 d . . . . .
H5A H 0.696795 0.589103 0.974010 0.114 Uiso 1 1 calc R U . . .
C6 C 0.6776(4) 0.6391(3) 0.9176(3) 0.0802(17) Uani 1 1 d . . . . .
C7 C 0.7524(4) 0.6564(4) 0.9002(3) 0.0863(19) Uani 1 1 d . . . . .
C8 C 0.7386(4) 0.6896(4) 0.8617(3) 0.087(2) Uani 1 1 d . . . . .
C9 C 0.6584(3) 0.6917(3) 0.8550(2) 0.0696(14) Uani 1 1 d . . . . .
C10 C 0.4127(7) 0.5220(5) 1.0206(5) 0.130(4) Uani 1 1 d . . . . .
H10A H 0.389211 0.487475 1.009896 0.156 Uiso 1 1 calc R U . . .
C11 C 0.3936(11) 0.5442(8) 1.0622(6) 0.170(6) Uani 1 1 d . . . . .
H11A H 0.390730 0.586315 1.059833 0.255 Uiso 1 1 calc R U . . .
H11B H 0.433198 0.533554 1.085017 0.255 Uiso 1 1 calc R U . . .
H11C H 0.343142 0.528994 1.071878 0.255 Uiso 1 1 calc R U . . .
C12 C 0.5981(6) 0.5188(5) 1.0342(4) 0.119(3) Uani 1 1 d . . . . .
H12A H 0.566944 0.486159 1.046155 0.143 Uiso 1 1 calc R U . . .
H12B H 0.645711 0.503093 1.019694 0.143 Uiso 1 1 calc R U . . .
C13 C 0.6193(8) 0.5584(7) 1.0731(4) 0.148(5) Uani 1 1 d . . . . .
H13A H 0.645918 0.592368 1.060658 0.222 Uiso 1 1 calc R U . . .
H13B H 0.653797 0.538276 1.094765 0.222 Uiso 1 1 calc R U . . .
H13C H 0.572130 0.570485 1.089412 0.222 Uiso 1 1 calc R U . . .
C14 C 0.8297(5) 0.6428(5) 0.9221(4) 0.117(3) Uani 1 1 d D U . . .
H14A H 0.867276 0.631081 0.897915 0.141 Uiso 0.74(3) 1 calc R U P A 1
H14B H 0.823783 0.610384 0.944174 0.141 Uiso 0.74(3) 1 calc R U P A 1
H14C H 0.827727 0.653779 0.955287 0.141 Uiso 0.26(3) 1 calc R U P A 2
H14D H 0.870232 0.666672 0.907142 0.141 Uiso 0.26(3) 1 calc R U P A 2
C15 C 0.8611(13) 0.6972(9) 0.9484(8) 0.194(11) Uani 0.74(3) 1 d D U P A 1
H15A H 0.834090 0.701098 0.978142 0.291 Uiso 0.74(3) 1 calc R U P A 1
H15B H 0.851873 0.731692 0.929562 0.291 Uiso 0.74(3) 1 calc R U P A 1
H15C H 0.916933 0.692858 0.953917 0.291 Uiso 0.74(3) 1 calc R U P A 1
C16 C 0.7982(4) 0.7160(5) 0.8300(3) 0.106(3) Uani 1 1 d . . . . .
H16 H 0.829013 0.747108 0.841056 0.127 Uiso 1 1 calc R U . . .
C17 C 0.8093(9) 0.6970(7) 0.7863(5) 0.165(6) Uani 1 1 d . . . . .
H17A H 0.822651 0.729543 0.766220 0.248 Uiso 1 1 calc R U . . .
H17B H 0.761563 0.678746 0.775061 0.248 Uiso 1 1 calc R U . . .
H17C H 0.851654 0.668802 0.786006 0.248 Uiso 1 1 calc R U . . .
C18 C 0.6140(3) 0.7206(3) 0.8174(2) 0.0652(13) Uani 1 1 d . . . . .
C19 C 0.5884(3) 0.7766(3) 0.8238(2) 0.0635(13) Uani 1 1 d . . . . .
C20 C 0.6030(3) 0.8171(3) 0.8607(2) 0.0730(15) Uani 1 1 d . . . . .
C21 C 0.5568(3) 0.8641(3) 0.8514(2) 0.0697(14) Uani 1 1 d . . . . .
C22 C 0.5113(3) 0.8528(3) 0.8112(2) 0.0659(13) Uani 1 1 d . . . . .
C23 C 0.6541(5) 0.8110(4) 0.9020(3) 0.102(3) Uani 1 1 d D U . . .
H23A H 0.664076 0.769466 0.907028 0.123 Uiso 0.71(2) 1 calc R U P B 1
H23B H 0.625373 0.825359 0.929422 0.123 Uiso 0.71(2) 1 calc R U P B 1
H23C H 0.675818 0.849104 0.910573 0.123 Uiso 0.29(2) 1 calc R U P B 2
H23D H 0.697875 0.784873 0.894740 0.123 Uiso 0.29(2) 1 calc R U P B 2
C24 C 0.7322(9) 0.8419(11) 0.9002(8) 0.181(10) Uani 0.71(2) 1 d D U P B 1
H24A H 0.744044 0.852488 0.868101 0.271 Uiso 0.71(2) 1 calc R U P B 1
H24B H 0.772848 0.816360 0.912124 0.271 Uiso 0.71(2) 1 calc R U P B 1
H24C H 0.729855 0.876855 0.919310 0.271 Uiso 0.71(2) 1 calc R U P B 1
C25 C 0.5580(4) 0.9216(3) 0.8773(3) 0.094(2) Uani 1 1 d . . . . .
H25A H 0.504320 0.936704 0.879191 0.113 Uiso 1 1 calc R U . . .
H25B H 0.576390 0.914828 0.909368 0.113 Uiso 1 1 calc R U . . .
C26 C 0.6093(9) 0.9667(4) 0.8548(4) 0.130(4) Uani 1 1 d . . . . .
H26A H 0.590293 0.974732 0.823397 0.196 Uiso 1 1 calc R U . . .
H26B H 0.662698 0.952283 0.853107 0.196 Uiso 1 1 calc R U . . .
H26C H 0.608004 1.002132 0.873204 0.196 Uiso 1 1 calc R U . . .
C27 C 0.4386(3) 0.8826(2) 0.7979(2) 0.0635(13) Uani 1 1 d . . . . .
C28 C 0.4115(3) 0.8884(2) 0.7534(2) 0.0669(13) Uani 1 1 d . . . . .
H28 H 0.445399 0.883354 0.727764 0.080 Uiso 1 1 calc R U . . .
C29 C 0.3341(3) 0.9018(2) 0.7465(2) 0.0613(12) Uani 1 1 d . . . . .
C30 C 0.2835(3) 0.9119(2) 0.7843(2) 0.0605(12) Uani 1 1 d . . . . .
C31 C 0.3120(3) 0.9121(3) 0.8292(2) 0.0672(14) Uani 1 1 d . . . . .
H31 H 0.280019 0.923202 0.854558 0.081 Uiso 1 1 calc R U . . .
C32 C 0.3893(3) 0.8956(3) 0.8362(2) 0.0700(15) Uani 1 1 d . . . . .
H32 H 0.409192 0.892982 0.866855 0.084 Uiso 1 1 calc R U . . .
C33 C 0.2050(3) 0.9093(2) 0.7655(2) 0.0603(13) Uani 1 1 d . . . . .
C34 C 0.1312(3) 0.9057(2) 0.7864(2) 0.0647(13) Uani 1 1 d . . . . .
H34 H 0.124037 0.915531 0.818079 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0687(3) 0.8871(2) 0.7590(2) 0.0649(13) Uani 1 1 d . . . . .
H35 H 0.018787 0.882769 0.772596 0.078 Uiso 1 1 calc R U . . .
C36 C 0.0791(3) 0.87505(19) 0.7123(2) 0.0610(13) Uani 1 1 d . . . . .
C37 C 0.1508(3) 0.8839(2) 0.6903(2) 0.0642(13) Uani 1 1 d . . . . .
H37 H 0.156359 0.879425 0.657743 0.077 Uiso 1 1 calc R U . . .
C38 C 0.2133(3) 0.8994(2) 0.7180(2) 0.0618(13) Uani 1 1 d . . . . .
C39 C 0.0199(3) 0.8455(2) 0.6840(2) 0.0626(13) Uani 1 1 d . . . . .
C40 C -0.0125(4) 0.8626(2) 0.6419(2) 0.0717(16) Uani 1 1 d . . . . .
C41 C -0.0527(3) 0.8152(2) 0.6233(2) 0.0664(14) Uani 1 1 d . . . . .
C42 C -0.0457(3) 0.7694(2) 0.6563(2) 0.0579(12) Uani 1 1 d . . . . .
C43 C -0.0075(5) 0.9222(3) 0.6224(3) 0.094(3) Uani 1 1 d . . . . .
H43A H -0.009304 0.920000 0.588181 0.113 Uiso 1 1 calc R U . . .
H43B H 0.043046 0.939371 0.631263 0.113 Uiso 1 1 calc R U . . .
C44 C -0.0726(7) 0.9613(3) 0.6393(4) 0.125(4) Uani 1 1 d . . . . .
H44A H -0.121269 0.950249 0.624139 0.188 Uiso 1 1 calc R U . . .
H44B H -0.060179 1.001380 0.631625 0.188 Uiso 1 1 calc R U . . .
H44C H -0.078140 0.957327 0.672950 0.188 Uiso 1 1 calc R U . . .
C45 C -0.0888(4) 0.8156(3) 0.5757(2) 0.0745(17) Uani 1 1 d . . . . .
H45A H -0.117964 0.851934 0.571433 0.089 Uiso 1 1 calc R U . . .
H45B H -0.126110 0.783266 0.573311 0.089 Uiso 1 1 calc R U . . .
C46 C -0.0289(4) 0.8100(3) 0.5374(2) 0.0806(17) Uani 1 1 d . . . . .
H46A H -0.055052 0.810668 0.507208 0.121 Uiso 1 1 calc R U . . .
H46B H -0.000739 0.773594 0.540929 0.121 Uiso 1 1 calc R U . . .
H46C H 0.007750 0.842255 0.539243 0.121 Uiso 1 1 calc R U . . .
C47 C -0.0688(3) 0.7120(2) 0.6548(2) 0.0563(12) Uani 1 1 d . . . . .
C48 C -0.0513(3) 0.6726(2) 0.6903(2) 0.0592(12) Uani 1 1 d . . . . .
C49 C -0.0645(3) 0.6120(2) 0.6945(2) 0.0674(14) Uani 1 1 d . . . . .
C50 C -0.0280(4) 0.5965(2) 0.7357(3) 0.0777(18) Uani 1 1 d . . . . .
C51 C 0.0083(3) 0.6455(2) 0.7547(2) 0.0672(14) Uani 1 1 d . . . . .
C52 C -0.1084(4) 0.5722(3) 0.6635(3) 0.0767(17) Uani 1 1 d . . . . .
H52A H -0.077701 0.536510 0.659243 0.092 Uiso 1 1 calc R U . . .
H52B H -0.114257 0.590609 0.632753 0.092 Uiso 1 1 calc R U . . .
C53 C -0.1883(4) 0.5562(3) 0.6817(3) 0.0800(17) Uani 1 1 d . . . . .
H53A H -0.211671 0.527224 0.661366 0.120 Uiso 1 1 calc R U . . .
H53B H -0.221220 0.590645 0.682429 0.120 Uiso 1 1 calc R U . . .
H53C H -0.183413 0.540510 0.713128 0.120 Uiso 1 1 calc R U . . .
C54 C -0.0308(5) 0.5379(3) 0.7580(3) 0.097(3) Uani 1 1 d . . . . .
H54A H 0.021621 0.527410 0.769203 0.116 Uiso 1 1 calc R U . . .
H54B H -0.046776 0.508898 0.734640 0.116 Uiso 1 1 calc R U . . .
C55 C -0.0871(6) 0.5369(4) 0.7980(4) 0.119(4) Uani 1 1 d . . . . .
H55A H -0.139753 0.544282 0.786573 0.179 Uiso 1 1 calc R U . . .
H55B H -0.072752 0.566744 0.820499 0.179 Uiso 1 1 calc R U . . .
H55C H -0.085448 0.499037 0.813072 0.179 Uiso 1 1 calc R U . . .
C56 C 0.0604(3) 0.6442(2) 0.7953(2) 0.0691(15) Uani 1 1 d . . . . .
C57 C 0.0408(4) 0.6665(4) 0.8362(3) 0.091(2) Uani 1 1 d . . . . .
H57 H -0.007344 0.686174 0.838934 0.110 Uiso 1 1 calc R U . . .
C58 C 0.0886(5) 0.6621(5) 0.8755(3) 0.105(3) Uani 1 1 d . . . . .
H58 H 0.072808 0.676965 0.904719 0.126 Uiso 1 1 calc R U . . .
C59 C 0.1604(3) 0.6351(3) 0.8698(3) 0.0800(19) Uani 1 1 d . . . . .
C60 C 0.2297(4) 0.6262(3) 0.8999(2) 0.0779(17) Uani 1 1 d . . . . .
C61 C 0.2462(5) 0.6396(5) 0.9453(3) 0.107(3) Uani 1 1 d . . . . .
H61 H 0.207609 0.655643 0.964996 0.128 Uiso 1 1 calc R U . . .
C62 C 0.3217(6) 0.6291(4) 0.9617(3) 0.103(3) Uani 1 1 d . . . . .
H62 H 0.334679 0.640292 0.992445 0.123 Uiso 1 1 calc R U . . .
C63 C 0.3764(4) 0.6035(3) 0.9350(3) 0.0835(19) Uani 1 1 d . . . . .
C64 C 0.3569(5) 0.5883(4) 0.8908(3) 0.091(2) Uani 1 1 d . . . . .
H64 H 0.393538 0.568922 0.871738 0.109 Uiso 1 1 calc R U . . .
C65 C 0.2844(4) 0.6008(3) 0.8739(3) 0.087(2) Uani 1 1 d . . . . .
C66 C 0.1803(4) 0.6136(3) 0.8271(3) 0.0829(18) Uani 1 1 d . . . . .
C67 C 0.1300(4) 0.6161(3) 0.7914(3) 0.086(2) Uani 1 1 d . . . . .
H67 H 0.143069 0.597916 0.762915 0.103 Uiso 1 1 calc R U . . .
C68 C -0.1102(3) 0.6908(2) 0.6134(2) 0.0631(13) Uani 1 1 d . . . . .
C69 C -0.1925(3) 0.6886(3) 0.6067(3) 0.0773(17) Uani 1 1 d D . . . .
C70 C -0.2014(4) 0.6664(3) 0.5613(3) 0.0793(18) Uani 1 1 d . . . . .
C71 C -0.1284(4) 0.6552(3) 0.5432(2) 0.0747(16) Uani 1 1 d . . . . .
C72 C -0.2525(6) 0.7029(5) 0.6435(5) 0.090(4) Uani 0.77(2) 1 d D U P C 1
H72A H -0.230025 0.693311 0.674110 0.108 Uiso 0.77(2) 1 calc R U P C 1
H72B H -0.297690 0.677195 0.638739 0.108 Uiso 0.77(2) 1 calc R U P C 1
C73 C -0.2823(9) 0.7644(5) 0.6457(8) 0.151(7) Uani 0.77(2) 1 d D U P C 1
H73A H -0.312723 0.772842 0.617766 0.227 Uiso 0.77(2) 1 calc R U P C 1
H73B H -0.238268 0.791078 0.647534 0.227 Uiso 0.77(2) 1 calc R U P C 1
H73C H -0.315199 0.769133 0.673148 0.227 Uiso 0.77(2) 1 calc R U P C 1
C74 C -0.2783(4) 0.6528(4) 0.5371(3) 0.098(2) Uani 1 1 d . . . . .
H74A H -0.320565 0.674480 0.552531 0.118 Uiso 1 1 calc R U . . .
H74B H -0.275432 0.666092 0.504521 0.118 Uiso 1 1 calc R U . . .
C75 C -0.2978(5) 0.5888(5) 0.5378(3) 0.111(3) Uani 1 1 d . . . . .
H75A H -0.334022 0.580051 0.512562 0.167 Uiso 1 1 calc R U . . .
H75B H -0.321804 0.578923 0.567554 0.167 Uiso 1 1 calc R U . . .
H75C H -0.250153 0.566319 0.533722 0.167 Uiso 1 1 calc R U . . .
C76 C -0.1037(4) 0.6390(4) 0.4989(2) 0.091(2) Uani 1 1 d . . . . .
H76 H -0.141431 0.628371 0.476468 0.110 Uiso 1 1 calc R U . . .
C77 C -0.0297(4) 0.6380(4) 0.4875(2) 0.0869(19) Uani 1 1 d . . . . .
C78 C 0.0068(7) 0.6307(4) 0.4428(3) 0.107(3) Uani 1 1 d . . . . .
C79 C 0.0871(5) 0.6298(6) 0.4488(3) 0.114(3) Uani 1 1 d . . . . .
C80 C 0.1001(4) 0.6431(4) 0.4970(2) 0.0784(17) Uani 1 1 d . . . . .
C81 C -0.0384(7) 0.6175(4) 0.3984(4) 0.121(3) Uani 1 1 d . . . . .
H81A H -0.091440 0.633689 0.400473 0.145 Uiso 1 1 calc R U . . .
H81B H -0.011989 0.634977 0.371372 0.145 Uiso 1 1 calc R U . . .
C82 C -0.0423(11) 0.5546(6) 0.3928(6) 0.174(7) Uani 1 1 d . . . . .
H82A H -0.088806 0.544397 0.375070 0.261 Uiso 1 1 calc R U . . .
H82B H -0.044579 0.536273 0.423423 0.261 Uiso 1 1 calc R U . . .
H82C H 0.003972 0.541081 0.376278 0.261 Uiso 1 1 calc R U . . .
C83 C 0.1486(8) 0.6243(8) 0.4128(3) 0.150(5) Uani 1 1 d . . . . .
H83A H 0.125504 0.628657 0.381580 0.180 Uiso 1 1 calc R U . . .
H83B H 0.187995 0.654924 0.417049 0.180 Uiso 1 1 calc R U . . .
C84 C 0.1856(12) 0.5666(11) 0.4172(5) 0.203(8) Uani 1 1 d . . . . .
H84A H 0.239170 0.568623 0.405916 0.305 Uiso 1 1 calc R U . . .
H84B H 0.156435 0.538525 0.398766 0.305 Uiso 1 1 calc R U . . .
H84C H 0.185491 0.554799 0.449814 0.305 Uiso 1 1 calc R U . . .
C85 C 0.1754(4) 0.6521(3) 0.5196(2) 0.0707(14) Uani 1 1 d . . . . .
C86 C 0.2263(4) 0.6939(3) 0.5016(2) 0.0745(15) Uani 1 1 d . . . . .
H86 H 0.213192 0.713155 0.473570 0.089 Uiso 1 1 calc R U . . .
C87 C 0.2944(3) 0.7074(3) 0.5235(2) 0.0657(13) Uani 1 1 d . . . . .
H87 H 0.327342 0.736151 0.510728 0.079 Uiso 1 1 calc R U . . .
C88 C 0.3155(3) 0.6800(3) 0.56364(19) 0.0624(12) Uani 1 1 d . . . . .
C89 C 0.3791(3) 0.6847(2) 0.59621(19) 0.0581(11) Uani 1 1 d . . . . .
C90 C 0.4445(3) 0.7202(2) 0.5998(2) 0.0618(12) Uani 1 1 d . . . . .
H90 H 0.456123 0.746799 0.575726 0.074 Uiso 1 1 calc R U . . .
C91 C 0.4918(3) 0.7167(2) 0.6377(2) 0.0616(12) Uani 1 1 d . . . . .
H91 H 0.535448 0.741598 0.640025 0.074 Uiso 1 1 calc R U . . .
C92 C 0.4768(3) 0.6770(2) 0.67357(19) 0.0591(12) Uani 1 1 d . . . . .
C93 C 0.4122(3) 0.6396(2) 0.67107(19) 0.0586(11) Uani 1 1 d . . . . .
H93 H 0.401992 0.612103 0.694702 0.070 Uiso 1 1 calc R U . . .
C94 C 0.3637(3) 0.6448(2) 0.63226(19) 0.0592(11) Uani 1 1 d . . . . .
C95 C 0.2655(3) 0.6369(2) 0.58174(18) 0.0590(12) Uani 1 1 d . . . . .
C96 C 0.1959(3) 0.6218(3) 0.5602(2) 0.0668(13) Uani 1 1 d . . . . .
H96 H 0.163565 0.592210 0.572335 0.080 Uiso 1 1 calc R U . . .
C97 C 0.5283(3) 0.6687(2) 0.71373(19) 0.0603(12) Uani 1 1 d . . . . .
C98 C 0.5673(3) 0.6177(2) 0.7261(2) 0.0660(13) Uani 1 1 d . . . . .
C99 C 0.6087(4) 0.6290(3) 0.7656(2) 0.0780(16) Uani 1 1 d . . . . .
C100 C 0.5936(3) 0.6861(3) 0.77883(19) 0.0610(12) Uani 1 1 d . . . . .
C101 C 0.5650(5) 0.5608(3) 0.6993(3) 0.0859(19) Uani 1 1 d . . . . .
H10B H 0.597565 0.532142 0.715669 0.103 Uiso 1 1 calc R U . . .
H10C H 0.510979 0.546109 0.699211 0.103 Uiso 1 1 calc R U . . .
C102 C 0.5929(4) 0.5656(3) 0.6495(3) 0.0811(18) Uani 1 1 d . . . . .
H10D H 0.585521 0.528620 0.633719 0.122 Uiso 1 1 calc R U . . .
H10E H 0.648113 0.575807 0.649234 0.122 Uiso 1 1 calc R U . . .
H10F H 0.563108 0.595563 0.633458 0.122 Uiso 1 1 calc R U . . .
C103 C 0.6604(6) 0.5852(3) 0.7891(3) 0.096(2) Uani 1 1 d . . . . .
H10G H 0.691859 0.565759 0.765044 0.116 Uiso 1 1 calc R U . . .
H10H H 0.696779 0.606095 0.809756 0.116 Uiso 1 1 calc R U . . .
C104 C 0.6225(7) 0.5428(4) 0.8154(4) 0.115(3) Uani 1 1 d . . . . .
H10I H 0.595995 0.515832 0.794550 0.172 Uiso 1 1 calc R U . . .
H10J H 0.584266 0.561095 0.835827 0.172 Uiso 1 1 calc R U . . .
H10K H 0.660592 0.521822 0.834135 0.172 Uiso 1 1 calc R U . . .
B2 B 0.5111(4) 0.7728(3) 0.7470(2) 0.0610(13) Uani 1 1 d . . . . .
B3 B 0.0160(4) 0.6544(3) 0.5712(2) 0.0613(14) Uani 1 1 d . . . . .
B4 B 0.0178(3) 0.7545(2) 0.7377(2) 0.0545(12) Uani 1 1 d . . . . .
B02Y B 0.5324(4) 0.6548(4) 0.8969(3) 0.0741(18) Uani 1 1 d . . . . .
O1 O 0.2488(5) 0.8228(3) 0.5941(3) 0.135(2) Uani 1 1 d . . . . .
H1 H 0.239578 0.858138 0.597326 0.202 Uiso 1 1 calc R U . . .
C106 C 0.1764(5) 0.7910(4) 0.5942(4) 0.117(3) Uani 1 1 d . . . . .
H10L H 0.178124 0.761120 0.570263 0.176 Uiso 1 1 calc R U . . .
H10M H 0.133334 0.817467 0.587837 0.176 Uiso 1 1 calc R U . . .
H10N H 0.168806 0.773052 0.624625 0.176 Uiso 1 1 calc R U . . .
O2 O 0.3148(5) 0.7777(4) 0.6723(3) 0.138(3) Uani 1 1 d . . . . .
H2 H 0.358708 0.779902 0.684839 0.206 Uiso 1 1 calc R U . . .
C105 C 0.2626(7) 0.7517(6) 0.7030(5) 0.135(4) Uani 1 1 d . . . . .
H10O H 0.212728 0.745780 0.687341 0.202 Uiso 1 1 calc R U . . .
H10P H 0.255079 0.776752 0.729980 0.202 Uiso 1 1 calc R U . . .
H10Q H 0.283392 0.714490 0.713112 0.202 Uiso 1 1 calc R U . . .
O3 O 0.2096(5) 0.5319(5) 0.6738(6) 0.204(6) Uani 1 1 d . . . . .
H3 H 0.212514 0.496039 0.670421 0.306 Uiso 1 1 calc R U . . .
C107 C 0.1318(9) 0.5485(14) 0.6747(5) 0.258(15) Uani 1 1 d . . . . .
H10R H 0.107020 0.537950 0.645306 0.387 Uiso 1 1 calc R U . . .
H10S H 0.128355 0.590357 0.679059 0.387 Uiso 1 1 calc R U . . .
H10T H 0.105256 0.528987 0.700308 0.387 Uiso 1 1 calc R U . . .
O4 O 0.3448(9) 0.5281(5) 0.7647(6) 0.239(7) Uani 1 1 d . . . . .
H4 H 0.320848 0.502124 0.750221 0.358 Uiso 1 1 d R U . . .
C108 C 0.4072(10) 0.5039(14) 0.7826(6) 0.249(14) Uani 1 1 d . . . . .
H10U H 0.401146 0.501426 0.816331 0.374 Uiso 1 1 d R U . . .
H10V H 0.451766 0.528406 0.775171 0.374 Uiso 1 1 d R U . . .
H10W H 0.415686 0.465166 0.769951 0.374 Uiso 1 1 d R U . . .
O5 O 0.2892(7) 0.9146(8) 0.9615(5) 0.226(6) Uani 1 1 d . . . . .
H5B H 0.290098 0.884550 0.945259 0.339 Uiso 1 1 calc R U . . .
C109 C 0.3633(9) 0.9389(7) 0.9628(5) 0.159(5) Uani 1 1 d . . . . .
H10X H 0.370353 0.964326 0.936027 0.239 Uiso 1 1 calc R U . . .
H10Y H 0.402351 0.908137 0.961924 0.239 Uiso 1 1 calc R U . . .
H H 0.369389 0.961166 0.991447 0.239 Uiso 1 1 calc R U . . .
C24A C 0.607(3) 0.787(2) 0.9428(13) 0.154(18) Uani 0.29(2) 1 d D U P B 2
H24D H 0.593850 0.818616 0.963478 0.231 Uiso 0.29(2) 1 d R U P B 2
H24E H 0.638280 0.758216 0.959678 0.231 Uiso 0.29(2) 1 d R U P B 2
H24F H 0.559210 0.768266 0.931678 0.231 Uiso 0.29(2) 1 d R U P B 2
C15A C 0.853(4) 0.5794(11) 0.919(2) 0.15(2) Uani 0.26(3) 1 d D U P A 2
H15D H 0.909702 0.575970 0.922719 0.229 Uiso 0.26(3) 1 calc R U P A 2
H15E H 0.838851 0.564381 0.888061 0.229 Uiso 0.26(3) 1 calc R U P A 2
H15F H 0.826849 0.557197 0.942774 0.229 Uiso 0.26(3) 1 calc R U P A 2
C72A C -0.2536(16) 0.7268(14) 0.6256(10) 0.079(10) Uani 0.23(2) 1 d D U P C 2
H72C H -0.302167 0.724427 0.607391 0.094 Uiso 0.23(2) 1 calc R U P C 2
H72D H -0.236158 0.767420 0.627273 0.094 Uiso 0.23(2) 1 calc R U P C 2
C73A C -0.263(2) 0.7002(15) 0.6739(12) 0.086(11) Uani 0.23(2) 1 d D U P C 2
H73D H -0.293384 0.664626 0.671590 0.129 Uiso 0.23(2) 1 calc R U P C 2
H73E H -0.289679 0.727511 0.694286 0.129 Uiso 0.23(2) 1 calc R U P C 2
H73F H -0.211578 0.691345 0.686750 0.129 Uiso 0.23(2) 1 calc R U P C 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
F1 B02Y 1.386(10) . ?
F2 B02Y 1.349(9) . ?
F3 B2 1.384(7) . ?
F4 B2 1.404(8) . ?
F5 B3 1.370(7) . ?
F6 B3 1.414(8) . ?
F7 B4 1.396(7) . ?
F8 B4 1.386(6) . ?
N1 C1 1.327(10) . ?
N1 C4 1.423(8) . ?
N1 B02Y 1.535(10) . ?
N2 C6 1.388(8) . ?
N2 C9 1.352(9) . ?
N2 B02Y 1.556(9) . ?
N3 C19 1.406(7) . ?
N3 C22 1.374(7) . ?
N3 B2 1.530(8) . ?
N4 C97 1.356(7) . ?
N4 C100 1.414(7) . ?
N4 B2 1.555(8) . ?
N5 H5 0.8800 . ?
N5 C94 1.377(7) . ?
N5 C95 1.381(7) . ?
N6 C77 1.414(8) . ?
N6 C80 1.345(9) . ?
N6 B3 1.533(8) . ?
N7 C68 1.341(8) . ?
N7 C71 1.399(7) . ?
N7 B3 1.578(8) . ?
N8 C39 1.379(6) . ?
N8 C42 1.412(7) . ?
N8 B4 1.534(7) . ?
N9 C48 1.403(7) . ?
N9 C51 1.333(7) . ?
N9 B4 1.552(6) . ?
N10 H10 0.8800 . ?
N10 C29 1.379(7) . ?
N10 C38 1.379(8) . ?
N11 H11 0.8800 . ?
N11 C65 1.353(11) . ?
N11 C66 1.404(10) . ?
C1 C2 1.434(10) . ?
C1 C63 1.494(9) . ?
C2 C3 1.394(12) . ?
C2 C10 1.467(14) . ?
C3 C4 1.382(11) . ?
C3 C12 1.545(11) . ?
C4 C5 1.384(11) . ?
C5 H5A 0.9500 . ?
C5 C6 1.390(11) . ?
C6 C7 1.441(11) . ?
C7 C8 1.371(11) . ?
C7 C14 1.508(10) . ?
C8 C9 1.395(9) . ?
C8 C16 1.507(12) . ?
C9 C18 1.487(8) . ?
C10 H10A 0.9500 . ?
C10 C11 1.34(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.495(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15 1.568(13) . ?
C14 C15A 1.530(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.348(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.383(9) . ?
C18 C100 1.416(8) . ?
C19 C20 1.442(9) . ?
C20 C21 1.377(9) . ?
C20 C23 1.490(10) . ?
C21 C22 1.424(8) . ?
C21 C25 1.528(9) . ?
C22 C27 1.480(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.525(13) . ?
C23 C24A 1.537(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.516(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.371(9) . ?
C27 C32 1.427(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 C30 1.415(9) . ?
C30 C31 1.387(8) . ?
C30 C33 1.458(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.409(9) . ?
C33 C38 1.397(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(9) . ?
C36 C37 1.402(9) . ?
C36 C39 1.475(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(8) . ?
C39 C40 1.393(8) . ?
C40 C41 1.406(8) . ?
C40 C43 1.496(8) . ?
C41 C42 1.431(8) . ?
C41 C45 1.507(8) . ?
C42 C47 1.392(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.521(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.517(11) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.405(8) . ?
C47 C68 1.474(8) . ?
C48 C49 1.429(7) . ?
C49 C50 1.391(9) . ?
C49 C52 1.492(8) . ?
C50 C51 1.410(8) . ?
C50 C54 1.504(8) . ?
C51 C56 1.477(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.519(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.509(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.332(11) . ?
C56 C67 1.370(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.404(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.396(11) . ?
C59 C60 1.491(9) . ?
C59 C66 1.370(11) . ?
C60 C61 1.374(11) . ?
C60 C65 1.342(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.405(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.355(12) . ?
C63 C64 1.365(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.372(10) . ?
C66 C67 1.348(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.431(8) . ?
C69 C70 1.416(10) . ?
C69 C72 1.518(11) . ?
C69 C72A 1.480(14) . ?
C70 C71 1.387(11) . ?
C70 C74 1.530(8) . ?
C71 C76 1.397(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.518(11) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.523(13) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C77 1.317(11) . ?
C77 C78 1.444(12) . ?
C78 C79 1.395(14) . ?
C78 C81 1.530(13) . ?
C79 C80 1.440(10) . ?
C79 C83 1.488(14) . ?
C80 C85 1.466(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.469(17) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.49(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.407(9) . ?
C85 C96 1.411(9) . ?
C86 H86 0.9500 . ?
C86 C87 1.368(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.370(8) . ?
C88 C89 1.448(8) . ?
C88 C95 1.420(8) . ?
C89 C90 1.400(8) . ?
C89 C94 1.417(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.367(8) . ?
C91 H91 0.9500 . ?
C91 C92 1.409(8) . ?
C92 C93 1.413(8) . ?
C92 C97 1.471(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.402(8) . ?
C95 C96 1.396(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.406(8) . ?
C98 C99 1.369(9) . ?
C98 C101 1.533(9) . ?
C99 C100 1.403(9) . ?
C99 C103 1.512(10) . ?
C101 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 C102 1.518(11) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C104 1.404(14) . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
O1 H1 0.8400 . ?
O1 C106 1.448(10) . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
O2 H2 0.8400 . ?
O2 C105 1.397(14) . ?
C105 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
O3 H3 0.8400 . ?
O3 C107 1.395(17) . ?
C107 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
O4 H4 0.8402 . ?
O4 C108 1.32(2) . ?
C108 H10U 0.9798 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9801 . ?
O5 H5B 0.8400 . ?
O5 C109 1.396(19) . ?
C109 H10X 0.9800 . ?
C109 H10Y 0.9800 . ?
C109 H 0.9800 . ?
C24A H24D 0.9798 . ?
C24A H24E 0.9804 . ?
C24A H24F 0.9802 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.532(14) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 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
C1 N1 C4 105.3(6) . . ?
C1 N1 B02Y 130.2(5) . . ?
C4 N1 B02Y 124.0(6) . . ?
C6 N2 B02Y 123.8(6) . . ?
C9 N2 C6 107.2(5) . . ?
C9 N2 B02Y 129.0(5) . . ?
C19 N3 B2 123.4(5) . . ?
C22 N3 C19 107.5(5) . . ?
C22 N3 B2 128.9(5) . . ?
C97 N4 C100 107.0(4) . . ?
C97 N4 B2 127.9(4) . . ?
C100 N4 B2 124.6(4) . . ?
C94 N5 H5 125.7 . . ?
C94 N5 C95 108.6(4) . . ?
C95 N5 H5 125.7 . . ?
C77 N6 B3 121.2(6) . . ?
C80 N6 C77 109.7(5) . . ?
C80 N6 B3 129.0(5) . . ?
C68 N7 C71 107.5(5) . . ?
C68 N7 B3 128.5(4) . . ?
C71 N7 B3 122.8(5) . . ?
C39 N8 C42 106.9(4) . . ?
C39 N8 B4 128.0(4) . . ?
C42 N8 B4 125.1(4) . . ?
C48 N9 B4 125.4(4) . . ?
C51 N9 C48 107.9(4) . . ?
C51 N9 B4 126.7(5) . . ?
C29 N10 H10 125.8 . . ?
C38 N10 H10 125.8 . . ?
C38 N10 C29 108.5(5) . . ?
C65 N11 H11 124.8 . . ?
C65 N11 C66 110.4(7) . . ?
C66 N11 H11 124.8 . . ?
N1 C1 C2 111.6(6) . . ?
N1 C1 C63 123.0(6) . . ?
C2 C1 C63 125.2(7) . . ?
C1 C2 C10 126.6(8) . . ?
C3 C2 C1 105.5(7) . . ?
C3 C2 C10 127.7(8) . . ?
C2 C3 C12 126.8(8) . . ?
C4 C3 C2 107.1(6) . . ?
C4 C3 C12 125.9(8) . . ?
C3 C4 N1 110.3(6) . . ?
C3 C4 C5 130.3(7) . . ?
C5 C4 N1 119.4(7) . . ?
C4 C5 H5A 118.5 . . ?
C4 C5 C6 123.0(7) . . ?
C6 C5 H5A 118.5 . . ?
N2 C6 C5 120.5(7) . . ?
N2 C6 C7 108.0(6) . . ?
C5 C6 C7 131.4(6) . . ?
C6 C7 C14 125.7(7) . . ?
C8 C7 C6 106.5(6) . . ?
C8 C7 C14 127.7(8) . . ?
C7 C8 C9 107.7(7) . . ?
C7 C8 C16 127.0(6) . . ?
C9 C8 C16 125.2(7) . . ?
N2 C9 C8 110.6(6) . . ?
N2 C9 C18 120.6(5) . . ?
C8 C9 C18 128.8(6) . . ?
C2 C10 H10A 120.7 . . ?
C11 C10 C2 118.6(13) . . ?
C11 C10 H10A 120.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12A 110.0 . . ?
C3 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 C3 108.5(10) . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.7 . . ?
C7 C14 H14B 109.7 . . ?
C7 C14 H14C 108.7 . . ?
C7 C14 H14D 108.7 . . ?
C7 C14 C15 109.8(11) . . ?
C7 C14 C15A 114(2) . . ?
H14A C14 H14B 108.2 . . ?
H14C C14 H14D 107.6 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C15A C14 H14C 108.7 . . ?
C15A C14 H14D 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16 119.0 . . ?
C17 C16 C8 122.1(10) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C9 119.4(5) . . ?
C19 C18 C100 123.8(5) . . ?
C100 C18 C9 116.4(5) . . ?
N3 C19 C20 108.8(5) . . ?
C18 C19 N3 120.1(5) . . ?
C18 C19 C20 130.9(5) . . ?
C19 C20 C23 129.2(6) . . ?
C21 C20 C19 105.8(5) . . ?
C21 C20 C23 125.0(6) . . ?
C20 C21 C22 109.3(5) . . ?
C20 C21 C25 126.0(6) . . ?
C22 C21 C25 124.5(6) . . ?
N3 C22 C21 108.4(5) . . ?
N3 C22 C27 123.4(5) . . ?
C21 C22 C27 126.2(5) . . ?
C20 C23 H23A 108.1 . . ?
C20 C23 H23B 108.1 . . ?
C20 C23 H23C 109.8 . . ?
C20 C23 H23D 109.8 . . ?
C20 C23 C24 116.8(11) . . ?
C20 C23 C24A 110(2) . . ?
H23A C23 H23B 107.3 . . ?
H23C C23 H23D 108.2 . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C24A C23 H23C 109.8 . . ?
C24A C23 H23D 109.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 108.9 . . ?
C21 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C21 113.5(7) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C22 125.2(6) . . ?
C28 C27 C32 120.0(5) . . ?
C32 C27 C22 113.7(5) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(6) . . ?
C29 C28 H28 120.5 . . ?
N10 C29 C28 129.6(6) . . ?
N10 C29 C30 108.6(5) . . ?
C28 C29 C30 121.3(6) . . ?
C29 C30 C33 106.2(5) . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 C33 132.5(6) . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(6) . . ?
C32 C31 H31 121.0 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.9(6) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C30 132.8(6) . . ?
C38 C33 C30 106.0(5) . . ?
C38 C33 C34 120.1(5) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.0(6) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 121.5(5) . . ?
C35 C36 C39 122.7(6) . . ?
C37 C36 C39 115.3(5) . . ?
C36 C37 H37 121.3 . . ?
C38 C37 C36 117.4(6) . . ?
C38 C37 H37 121.3 . . ?
N10 C38 C33 109.7(5) . . ?
N10 C38 C37 128.0(6) . . ?
C37 C38 C33 121.9(6) . . ?
N8 C39 C36 120.3(5) . . ?
N8 C39 C40 110.3(5) . . ?
C40 C39 C36 128.7(5) . . ?
C39 C40 C41 107.9(5) . . ?
C39 C40 C43 124.6(5) . . ?
C41 C40 C43 127.4(5) . . ?
C40 C41 C42 106.5(5) . . ?
C40 C41 C45 123.2(5) . . ?
C42 C41 C45 130.1(5) . . ?
N8 C42 C41 108.3(4) . . ?
C47 C42 N8 119.7(5) . . ?
C47 C42 C41 131.7(5) . . ?
C40 C43 H43A 109.0 . . ?
C40 C43 H43B 109.0 . . ?
C40 C43 C44 112.8(8) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.1 . . ?
C41 C45 H45B 109.1 . . ?
C41 C45 C46 112.5(5) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 C48 122.6(5) . . ?
C42 C47 C68 118.9(5) . . ?
C48 C47 C68 118.5(4) . . ?
N9 C48 C47 119.0(4) . . ?
N9 C48 C49 108.9(5) . . ?
C47 C48 C49 131.9(5) . . ?
C48 C49 C52 129.7(6) . . ?
C50 C49 C48 104.9(5) . . ?
C50 C49 C52 125.4(5) . . ?
C49 C50 C51 108.8(5) . . ?
C49 C50 C54 125.8(6) . . ?
C51 C50 C54 125.3(7) . . ?
N9 C51 C50 109.5(5) . . ?
N9 C51 C56 126.2(5) . . ?
C50 C51 C56 124.1(5) . . ?
C49 C52 H52A 108.8 . . ?
C49 C52 H52B 108.8 . . ?
C49 C52 C53 113.8(6) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.4 . . ?
C50 C54 H54B 109.4 . . ?
C50 C54 C55 111.2(7) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C51 122.8(6) . . ?
C57 C56 C67 118.7(6) . . ?
C67 C56 C51 118.4(7) . . ?
C56 C57 H57 118.7 . . ?
C56 C57 C58 122.6(7) . . ?
C58 C57 H57 118.7 . . ?
C57 C58 H58 121.4 . . ?
C59 C58 C57 117.1(8) . . ?
C59 C58 H58 121.4 . . ?
C58 C59 C60 134.5(8) . . ?
C66 C59 C58 119.4(7) . . ?
C66 C59 C60 105.9(6) . . ?
C61 C60 C59 133.6(8) . . ?
C65 C60 C59 107.2(6) . . ?
C65 C60 C61 119.1(7) . . ?
C60 C61 H61 120.9 . . ?
C60 C61 C62 118.3(9) . . ?
C62 C61 H61 120.9 . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.9(8) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 C1 120.4(7) . . ?
C62 C63 C64 118.2(7) . . ?
C64 C63 C1 121.3(8) . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.1(9) . . ?
C65 C64 H64 120.0 . . ?
N11 C65 C64 128.6(9) . . ?
C60 C65 N11 109.1(6) . . ?
C60 C65 C64 122.3(8) . . ?
C59 C66 N11 107.1(6) . . ?
C67 C66 N11 132.1(8) . . ?
C67 C66 C59 120.7(7) . . ?
C56 C67 H67 119.4 . . ?
C66 C67 C56 121.3(8) . . ?
C66 C67 H67 119.4 . . ?
N7 C68 C47 122.1(5) . . ?
N7 C68 C69 111.1(5) . . ?
C69 C68 C47 126.8(6) . . ?
C68 C69 C72 125.0(7) . . ?
C68 C69 C72A 129.3(15) . . ?
C70 C69 C68 104.2(6) . . ?
C70 C69 C72 130.6(7) . . ?
C70 C69 C72A 118.7(13) . . ?
C69 C70 C74 126.3(7) . . ?
C71 C70 C69 108.5(5) . . ?
C71 C70 C74 125.0(7) . . ?
C70 C71 N7 108.7(6) . . ?
C70 C71 C76 132.1(6) . . ?
C76 C71 N7 118.6(6) . . ?
C69 C72 H72A 107.9 . . ?
C69 C72 H72B 107.9 . . ?
C69 C72 C73 117.7(12) . . ?
H72A C72 H72B 107.2 . . ?
C73 C72 H72A 107.9 . . ?
C73 C72 H72B 107.9 . . ?
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 . . ?
C70 C74 H74A 109.1 . . ?
C70 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 C70 112.7(7) . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
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 . . ?
C71 C76 H76 119.0 . . ?
C77 C76 C71 121.9(6) . . ?
C77 C76 H76 119.0 . . ?
N6 C77 C78 105.6(7) . . ?
C76 C77 N6 124.0(7) . . ?
C76 C77 C78 130.4(7) . . ?
C77 C78 C81 123.3(10) . . ?
C79 C78 C77 108.8(7) . . ?
C79 C78 C81 127.3(9) . . ?
C78 C79 C80 105.7(7) . . ?
C78 C79 C83 128.3(8) . . ?
C80 C79 C83 125.5(8) . . ?
N6 C80 C79 109.7(6) . . ?
N6 C80 C85 123.6(5) . . ?
C79 C80 C85 126.6(7) . . ?
C78 C81 H81A 110.0 . . ?
C78 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
C82 C81 C78 108.3(9) . . ?
C82 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
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 . . ?
C79 C83 H83A 109.9 . . ?
C79 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
C84 C83 C79 108.8(14) . . ?
C84 C83 H83A 109.9 . . ?
C84 C83 H83B 109.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C80 119.0(6) . . ?
C86 C85 C96 119.6(6) . . ?
C96 C85 C80 121.3(6) . . ?
C85 C86 H86 119.3 . . ?
C87 C86 C85 121.4(6) . . ?
C87 C86 H86 119.3 . . ?
C86 C87 H87 119.6 . . ?
C86 C87 C88 120.8(6) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 C89 135.6(5) . . ?
C87 C88 C95 118.5(5) . . ?
C95 C88 C89 105.8(5) . . ?
C90 C89 C88 134.5(5) . . ?
C90 C89 C94 118.8(5) . . ?
C94 C89 C88 106.6(5) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 C89 120.3(5) . . ?
C91 C90 H90 119.9 . . ?
C90 C91 H91 119.4 . . ?
C90 C91 C92 121.1(5) . . ?
C92 C91 H91 119.4 . . ?
C91 C92 C93 120.6(5) . . ?
C91 C92 C97 123.6(5) . . ?
C93 C92 C97 115.7(5) . . ?
C92 C93 H93 121.4 . . ?
C94 C93 C92 117.2(5) . . ?
C94 C93 H93 121.4 . . ?
N5 C94 C89 109.4(5) . . ?
N5 C94 C93 128.6(5) . . ?
C93 C94 C89 122.0(5) . . ?
N5 C95 C88 109.6(5) . . ?
N5 C95 C96 128.1(5) . . ?
C96 C95 C88 122.3(5) . . ?
C85 C96 H96 121.3 . . ?
C95 C96 C85 117.3(6) . . ?
C95 C96 H96 121.3 . . ?
N4 C97 C92 123.5(5) . . ?
N4 C97 C98 109.7(5) . . ?
C98 C97 C92 126.8(5) . . ?
C97 C98 C101 125.7(6) . . ?
C99 C98 C97 107.5(5) . . ?
C99 C98 C101 126.8(6) . . ?
C98 C99 C100 108.1(5) . . ?
C98 C99 C103 123.5(6) . . ?
C100 C99 C103 128.4(6) . . ?
N4 C100 C18 117.7(5) . . ?
C99 C100 N4 107.7(5) . . ?
C99 C100 C18 134.6(5) . . ?
C98 C101 H10B 108.8 . . ?
C98 C101 H10C 108.8 . . ?
H10B C101 H10C 107.7 . . ?
C102 C101 C98 113.9(6) . . ?
C102 C101 H10B 108.8 . . ?
C102 C101 H10C 108.8 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C99 C103 H10G 108.3 . . ?
C99 C103 H10H 108.3 . . ?
H10G C103 H10H 107.4 . . ?
C104 C103 C99 116.0(9) . . ?
C104 C103 H10G 108.3 . . ?
C104 C103 H10H 108.3 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10I C104 H10J 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
F3 B2 F4 108.4(5) . . ?
F3 B2 N3 113.1(5) . . ?
F3 B2 N4 108.5(5) . . ?
F4 B2 N3 108.1(5) . . ?
F4 B2 N4 109.3(5) . . ?
N3 B2 N4 109.4(4) . . ?
F5 B3 F6 110.7(5) . . ?
F5 B3 N6 112.7(5) . . ?
F5 B3 N7 109.7(5) . . ?
F6 B3 N6 109.4(5) . . ?
F6 B3 N7 107.4(5) . . ?
N6 B3 N7 106.7(5) . . ?
F7 B4 N8 109.2(4) . . ?
F7 B4 N9 108.9(4) . . ?
F8 B4 F7 109.6(5) . . ?
F8 B4 N8 111.4(4) . . ?
F8 B4 N9 110.4(4) . . ?
N8 B4 N9 107.4(4) . . ?
F1 B02Y N1 111.7(7) . . ?
F1 B02Y N2 107.9(6) . . ?
F2 B02Y F1 106.5(7) . . ?
F2 B02Y N1 112.5(6) . . ?
F2 B02Y N2 109.6(6) . . ?
N1 B02Y N2 108.6(5) . . ?
C106 O1 H1 109.5 . . ?
O1 C106 H10L 109.5 . . ?
O1 C106 H10M 109.5 . . ?
O1 C106 H10N 109.5 . . ?
H10L C106 H10M 109.5 . . ?
H10L C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 O2 H2 109.5 . . ?
O2 C105 H10O 109.5 . . ?
O2 C105 H10P 109.5 . . ?
O2 C105 H10Q 109.5 . . ?
H10O C105 H10P 109.5 . . ?
H10O C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
C107 O3 H3 109.5 . . ?
O3 C107 H10R 109.5 . . ?
O3 C107 H10S 109.5 . . ?
O3 C107 H10T 109.5 . . ?
H10R C107 H10S 109.5 . . ?
H10R C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C108 O4 H4 106.9 . . ?
O4 C108 H10U 109.1 . . ?
O4 C108 H10V 107.8 . . ?
O4 C108 H10W 111.5 . . ?
H10U C108 H10V 109.5 . . ?
H10U C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
C109 O5 H5B 109.5 . . ?
O5 C109 H10X 109.5 . . ?
O5 C109 H10Y 109.5 . . ?
O5 C109 H 109.5 . . ?
H10X C109 H10Y 109.5 . . ?
H10X C109 H 109.5 . . ?
H10Y C109 H 109.5 . . ?
C23 C24A H24D 108.0 . . ?
C23 C24A H24E 109.7 . . ?
C23 C24A H24F 110.7 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.4 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C69 C72A H72C 111.8 . . ?
C69 C72A H72D 111.8 . . ?
C69 C72A C73A 99.6(18) . . ?
H72C C72A H72D 109.6 . . ?
C73A C72A H72C 111.8 . . ?
C73A C72A H72D 111.8 . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5 O3 0.88 1.99 2.858(10) 168.0 . yes
N11 H11 O4 0.88 1.98 2.854(19) 173.2 . yes
O2 H2 F3 0.84 2.05 2.822(9) 151.6 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 4.2(11) . . . . ?
N1 C1 C2 C10 -179.6(11) . . . . ?
N1 C1 C63 C62 -122.6(10) . . . . ?
N1 C1 C63 C64 59.7(12) . . . . ?
N1 C4 C5 C6 -2.5(14) . . . . ?
N2 C6 C7 C8 0.6(9) . . . . ?
N2 C6 C7 C14 177.5(8) . . . . ?
N2 C9 C18 C19 88.4(7) . . . . ?
N2 C9 C18 C100 -85.1(7) . . . . ?
N3 C19 C20 C21 -0.1(7) . . . . ?
N3 C19 C20 C23 177.8(8) . . . . ?
N3 C22 C27 C28 -44.6(9) . . . . ?
N3 C22 C27 C32 123.6(6) . . . . ?
N4 C97 C98 C99 0.7(7) . . . . ?
N4 C97 C98 C101 -177.9(6) . . . . ?
N5 C95 C96 C85 177.1(5) . . . . ?
N6 C77 C78 C79 4.8(11) . . . . ?
N6 C77 C78 C81 176.5(8) . . . . ?
N6 C80 C85 C86 -125.2(8) . . . . ?
N6 C80 C85 C96 51.7(11) . . . . ?
N7 C68 C69 C70 -1.0(7) . . . . ?
N7 C68 C69 C72 174.6(7) . . . . ?
N7 C68 C69 C72A -148.9(17) . . . . ?
N7 C71 C76 C77 0.3(12) . . . . ?
N8 C39 C40 C41 -3.1(8) . . . . ?
N8 C39 C40 C43 173.9(7) . . . . ?
N8 C42 C47 C48 1.3(8) . . . . ?
N8 C42 C47 C68 -175.8(5) . . . . ?
N9 C48 C49 C50 0.8(7) . . . . ?
N9 C48 C49 C52 179.7(6) . . . . ?
N9 C51 C56 C57 75.3(9) . . . . ?
N9 C51 C56 C67 -108.3(8) . . . . ?
N10 C29 C30 C31 176.7(5) . . . . ?
N10 C29 C30 C33 7.3(6) . . . . ?
N11 C66 C67 C56 -177.2(8) . . . . ?
C1 N1 C4 C3 1.4(10) . . . . ?
C1 N1 C4 C5 -176.7(8) . . . . ?
C1 N1 B02Y F1 61.4(11) . . . . ?
C1 N1 B02Y F2 -58.2(11) . . . . ?
C1 N1 B02Y N2 -179.7(8) . . . . ?
C1 C2 C3 C4 -3.1(11) . . . . ?
C1 C2 C3 C12 -179.4(10) . . . . ?
C1 C2 C10 C11 -99.1(15) . . . . ?
C1 C63 C64 C65 -179.8(7) . . . . ?
C2 C1 C63 C62 62.5(12) . . . . ?
C2 C1 C63 C64 -115.2(10) . . . . ?
C2 C3 C4 N1 1.2(11) . . . . ?
C2 C3 C4 C5 179.0(10) . . . . ?
C2 C3 C12 C13 -101.5(13) . . . . ?
C3 C2 C10 C11 76.3(18) . . . . ?
C3 C4 C5 C6 179.8(9) . . . . ?
C4 N1 C1 C2 -3.4(10) . . . . ?
C4 N1 C1 C63 -178.9(8) . . . . ?
C4 N1 B02Y F1 -110.0(8) . . . . ?
C4 N1 B02Y F2 130.3(7) . . . . ?
C4 N1 B02Y N2 8.8(10) . . . . ?
C4 C3 C12 C13 82.8(14) . . . . ?
C4 C5 C6 N2 1.5(13) . . . . ?
C4 C5 C6 C7 -174.4(9) . . . . ?
C5 C6 C7 C8 176.9(9) . . . . ?
C5 C6 C7 C14 -6.2(15) . . . . ?
C6 N2 C9 C8 -1.2(8) . . . . ?
C6 N2 C9 C18 178.6(6) . . . . ?
C6 N2 B02Y F1 111.4(8) . . . . ?
C6 N2 B02Y F2 -133.0(7) . . . . ?
C6 N2 B02Y N1 -9.7(9) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C6 C7 C8 C16 -177.3(9) . . . . ?
C6 C7 C14 C15 -102.6(15) . . . . ?
C6 C7 C14 C15A 71(3) . . . . ?
C7 C8 C9 N2 1.7(9) . . . . ?
C7 C8 C9 C18 -178.1(7) . . . . ?
C7 C8 C16 C17 109.6(14) . . . . ?
C8 C7 C14 C15 73.7(16) . . . . ?
C8 C7 C14 C15A -113(3) . . . . ?
C8 C9 C18 C19 -91.8(9) . . . . ?
C8 C9 C18 C100 94.7(8) . . . . ?
C9 N2 C6 C5 -176.4(7) . . . . ?
C9 N2 C6 C7 0.4(8) . . . . ?
C9 N2 B02Y F1 -66.3(9) . . . . ?
C9 N2 B02Y F2 49.3(10) . . . . ?
C9 N2 B02Y N1 172.5(6) . . . . ?
C9 C8 C16 C17 -65.7(16) . . . . ?
C9 C18 C19 N3 -167.0(5) . . . . ?
C9 C18 C19 C20 6.7(10) . . . . ?
C9 C18 C100 N4 174.6(5) . . . . ?
C9 C18 C100 C99 -3.6(10) . . . . ?
C10 C2 C3 C4 -179.3(11) . . . . ?
C10 C2 C3 C12 4(2) . . . . ?
C12 C3 C4 N1 177.5(9) . . . . ?
C12 C3 C4 C5 -4.6(17) . . . . ?
C14 C7 C8 C9 -178.2(9) . . . . ?
C14 C7 C8 C16 5.9(15) . . . . ?
C16 C8 C9 N2 177.7(8) . . . . ?
C16 C8 C9 C18 -2.1(13) . . . . ?
C18 C19 C20 C21 -174.3(6) . . . . ?
C18 C19 C20 C23 3.6(12) . . . . ?
C19 N3 C22 C21 4.4(6) . . . . ?
C19 N3 C22 C27 -160.3(6) . . . . ?
C19 N3 B2 F3 131.7(5) . . . . ?
C19 N3 B2 F4 -108.3(6) . . . . ?
C19 N3 B2 N4 10.6(7) . . . . ?
C19 C18 C100 N4 1.4(8) . . . . ?
C19 C18 C100 C99 -176.8(7) . . . . ?
C19 C20 C21 C22 2.8(7) . . . . ?
C19 C20 C21 C25 -172.6(7) . . . . ?
C19 C20 C23 C24 102.6(14) . . . . ?
C19 C20 C23 C24A -92(2) . . . . ?
C20 C21 C22 N3 -4.6(7) . . . . ?
C20 C21 C22 C27 159.5(6) . . . . ?
C20 C21 C25 C26 94.6(10) . . . . ?
C21 C20 C23 C24 -79.9(15) . . . . ?
C21 C20 C23 C24A 86(2) . . . . ?
C21 C22 C27 C28 153.5(6) . . . . ?
C21 C22 C27 C32 -38.3(8) . . . . ?
C22 N3 C19 C18 172.2(5) . . . . ?
C22 N3 C19 C20 -2.7(6) . . . . ?
C22 N3 B2 F3 -54.3(8) . . . . ?
C22 N3 B2 F4 65.7(7) . . . . ?
C22 N3 B2 N4 -175.3(5) . . . . ?
C22 C21 C25 C26 -80.2(10) . . . . ?
C22 C27 C28 C29 161.4(5) . . . . ?
C22 C27 C32 C31 -166.2(5) . . . . ?
C23 C20 C21 C22 -175.2(7) . . . . ?
C23 C20 C21 C25 9.4(12) . . . . ?
C25 C21 C22 N3 170.9(6) . . . . ?
C25 C21 C22 C27 -24.9(10) . . . . ?
C27 C28 C29 N10 -168.2(5) . . . . ?
C27 C28 C29 C30 2.8(8) . . . . ?
C28 C27 C32 C31 2.6(8) . . . . ?
C28 C29 C30 C31 4.0(8) . . . . ?
C28 C29 C30 C33 -165.3(5) . . . . ?
C29 N10 C38 C33 9.8(6) . . . . ?
C29 N10 C38 C37 -162.6(5) . . . . ?
C29 C30 C31 C32 -7.3(8) . . . . ?
C29 C30 C33 C34 166.8(5) . . . . ?
C29 C30 C33 C38 -1.4(5) . . . . ?
C30 C31 C32 C27 4.1(9) . . . . ?
C30 C33 C34 C35 -161.6(5) . . . . ?
C30 C33 C38 N10 -5.0(6) . . . . ?
C30 C33 C38 C37 167.9(4) . . . . ?
C31 C30 C33 C34 -0.7(10) . . . . ?
C31 C30 C33 C38 -168.9(6) . . . . ?
C32 C27 C28 C29 -6.0(8) . . . . ?
C33 C30 C31 C32 158.8(6) . . . . ?
C33 C34 C35 C36 -2.6(7) . . . . ?
C34 C33 C38 N10 -175.1(4) . . . . ?
C34 C33 C38 C37 -2.2(7) . . . . ?
C34 C35 C36 C37 -3.5(7) . . . . ?
C34 C35 C36 C39 168.4(5) . . . . ?
C35 C36 C37 C38 6.7(7) . . . . ?
C35 C36 C39 N8 -63.4(7) . . . . ?
C35 C36 C39 C40 127.4(7) . . . . ?
C36 C37 C38 N10 167.7(5) . . . . ?
C36 C37 C38 C33 -3.8(7) . . . . ?
C36 C39 C40 C41 166.9(6) . . . . ?
C36 C39 C40 C43 -16.0(12) . . . . ?
C37 C36 C39 N8 109.0(6) . . . . ?
C37 C36 C39 C40 -60.2(8) . . . . ?
C38 N10 C29 C28 161.2(5) . . . . ?
C38 N10 C29 C30 -10.6(6) . . . . ?
C38 C33 C34 C35 5.4(7) . . . . ?
C39 N8 C42 C41 -1.9(6) . . . . ?
C39 N8 C42 C47 173.5(5) . . . . ?
C39 N8 B4 F7 72.3(7) . . . . ?
C39 N8 B4 F8 -48.9(7) . . . . ?
C39 N8 B4 N9 -169.8(5) . . . . ?
C39 C36 C37 C38 -165.9(4) . . . . ?
C39 C40 C41 C42 1.8(8) . . . . ?
C39 C40 C41 C45 -173.8(6) . . . . ?
C39 C40 C43 C44 -87.4(9) . . . . ?
C40 C41 C42 N8 0.0(7) . . . . ?
C40 C41 C42 C47 -174.6(6) . . . . ?
C40 C41 C45 C46 75.0(8) . . . . ?
C41 C40 C43 C44 89.1(10) . . . . ?
C41 C42 C47 C48 175.4(6) . . . . ?
C41 C42 C47 C68 -1.7(10) . . . . ?
C42 N8 C39 C36 -167.9(5) . . . . ?
C42 N8 C39 C40 3.1(7) . . . . ?
C42 N8 B4 F7 -108.2(5) . . . . ?
C42 N8 B4 F8 130.7(5) . . . . ?
C42 N8 B4 N9 9.7(7) . . . . ?
C42 C41 C45 C46 -99.6(8) . . . . ?
C42 C47 C48 N9 -1.8(8) . . . . ?
C42 C47 C48 C49 -175.4(6) . . . . ?
C42 C47 C68 N7 86.8(7) . . . . ?
C42 C47 C68 C69 -92.6(7) . . . . ?
C43 C40 C41 C42 -175.1(8) . . . . ?
C43 C40 C41 C45 9.2(12) . . . . ?
C45 C41 C42 N8 175.3(6) . . . . ?
C45 C41 C42 C47 0.6(11) . . . . ?
C47 C48 C49 C50 174.9(6) . . . . ?
C47 C48 C49 C52 -6.3(12) . . . . ?
C47 C68 C69 C70 178.5(5) . . . . ?
C47 C68 C69 C72 -6.0(11) . . . . ?
C47 C68 C69 C72A 30.5(19) . . . . ?
C48 N9 C51 C50 -2.2(7) . . . . ?
C48 N9 C51 C56 172.9(6) . . . . ?
C48 N9 B4 F7 107.7(6) . . . . ?
C48 N9 B4 F8 -132.0(5) . . . . ?
C48 N9 B4 N8 -10.4(7) . . . . ?
C48 C47 C68 N7 -90.4(7) . . . . ?
C48 C47 C68 C69 90.2(7) . . . . ?
C48 C49 C50 C51 -2.1(7) . . . . ?
C48 C49 C50 C54 174.5(8) . . . . ?
C48 C49 C52 C53 -102.8(8) . . . . ?
C49 C50 C51 N9 2.7(8) . . . . ?
C49 C50 C51 C56 -172.4(6) . . . . ?
C49 C50 C54 C55 -101.9(9) . . . . ?
C50 C49 C52 C53 75.8(8) . . . . ?
C50 C51 C56 C57 -110.3(8) . . . . ?
C50 C51 C56 C67 66.1(9) . . . . ?
C51 N9 C48 C47 -174.1(5) . . . . ?
C51 N9 C48 C49 0.8(7) . . . . ?
C51 N9 B4 F7 -70.7(7) . . . . ?
C51 N9 B4 F8 49.7(8) . . . . ?
C51 N9 B4 N8 171.2(5) . . . . ?
C51 C50 C54 C55 74.1(9) . . . . ?
C51 C56 C57 C58 176.1(8) . . . . ?
C51 C56 C67 C66 179.6(6) . . . . ?
C52 C49 C50 C51 179.0(6) . . . . ?
C52 C49 C50 C54 -4.5(12) . . . . ?
C54 C50 C51 N9 -173.8(7) . . . . ?
C54 C50 C51 C56 11.0(12) . . . . ?
C56 C57 C58 C59 2.6(14) . . . . ?
C57 C56 C67 C66 -3.9(11) . . . . ?
C57 C58 C59 C60 173.4(7) . . . . ?
C57 C58 C59 C66 -0.9(13) . . . . ?
C58 C59 C60 C61 3.3(15) . . . . ?
C58 C59 C60 C65 -174.9(9) . . . . ?
C58 C59 C66 N11 179.1(8) . . . . ?
C58 C59 C66 C67 -3.1(11) . . . . ?
C59 C60 C61 C62 -174.4(8) . . . . ?
C59 C60 C65 N11 -3.4(8) . . . . ?
C59 C60 C65 C64 177.8(7) . . . . ?
C59 C66 C67 C56 5.6(11) . . . . ?
C60 C59 C66 N11 3.3(8) . . . . ?
C60 C59 C66 C67 -178.9(6) . . . . ?
C60 C61 C62 C63 -3.6(15) . . . . ?
C61 C60 C65 N11 178.1(8) . . . . ?
C61 C60 C65 C64 -0.7(12) . . . . ?
C61 C62 C63 C1 -177.2(8) . . . . ?
C61 C62 C63 C64 0.6(14) . . . . ?
C62 C63 C64 C65 2.4(12) . . . . ?
C63 C1 C2 C3 179.6(9) . . . . ?
C63 C1 C2 C10 -4.2(17) . . . . ?
C63 C64 C65 N11 179.0(8) . . . . ?
C63 C64 C65 C60 -2.4(12) . . . . ?
C65 N11 C66 C59 -5.6(9) . . . . ?
C65 N11 C66 C67 176.9(8) . . . . ?
C65 C60 C61 C62 3.6(13) . . . . ?
C66 N11 C65 C60 5.6(10) . . . . ?
C66 N11 C65 C64 -175.6(8) . . . . ?
C66 C59 C60 C61 178.1(9) . . . . ?
C66 C59 C60 C65 0.0(7) . . . . ?
C67 C56 C57 C58 -0.2(12) . . . . ?
C68 N7 C71 C70 0.6(7) . . . . ?
C68 N7 C71 C76 173.1(6) . . . . ?
C68 N7 B3 F5 -46.5(7) . . . . ?
C68 N7 B3 F6 73.9(6) . . . . ?
C68 N7 B3 N6 -168.9(5) . . . . ?
C68 C47 C48 N9 175.3(5) . . . . ?
C68 C47 C48 C49 1.7(10) . . . . ?
C68 C69 C70 C71 1.3(7) . . . . ?
C68 C69 C70 C74 177.3(6) . . . . ?
C68 C69 C72 C73 92.3(14) . . . . ?
C68 C69 C72A C73A -82(3) . . . . ?
C69 C70 C71 N7 -1.2(8) . . . . ?
C69 C70 C71 C76 -172.3(8) . . . . ?
C69 C70 C74 C75 -100.7(9) . . . . ?
C70 C69 C72 C73 -93.4(13) . . . . ?
C70 C69 C72A C73A 134(2) . . . . ?
C70 C71 C76 C77 170.6(8) . . . . ?
C71 N7 C68 C47 -179.2(5) . . . . ?
C71 N7 C68 C69 0.2(6) . . . . ?
C71 N7 B3 F5 147.8(5) . . . . ?
C71 N7 B3 F6 -91.9(6) . . . . ?
C71 N7 B3 N6 25.4(7) . . . . ?
C71 C70 C74 C75 74.7(10) . . . . ?
C71 C76 C77 N6 7.9(14) . . . . ?
C71 C76 C77 C78 -170.1(9) . . . . ?
C72 C69 C70 C71 -173.9(8) . . . . ?
C72 C69 C70 C74 2.1(13) . . . . ?
C74 C70 C71 N7 -177.3(6) . . . . ?
C74 C70 C71 C76 11.7(13) . . . . ?
C76 C77 C78 C79 -176.9(11) . . . . ?
C76 C77 C78 C81 -5.2(16) . . . . ?
C77 N6 C80 C79 -3.0(10) . . . . ?
C77 N6 C80 C85 177.3(8) . . . . ?
C77 N6 B3 F5 -137.6(7) . . . . ?
C77 N6 B3 F6 98.8(7) . . . . ?
C77 N6 B3 N7 -17.1(8) . . . . ?
C77 C78 C79 C80 -6.5(12) . . . . ?
C77 C78 C79 C83 -178.7(13) . . . . ?
C77 C78 C81 C82 -91.5(14) . . . . ?
C78 C79 C80 N6 5.9(12) . . . . ?
C78 C79 C80 C85 -174.4(8) . . . . ?
C78 C79 C83 C84 -109.7(16) . . . . ?
C79 C78 C81 C82 78.7(16) . . . . ?
C79 C80 C85 C86 55.2(12) . . . . ?
C79 C80 C85 C96 -127.9(10) . . . . ?
C80 N6 C77 C76 -179.4(9) . . . . ?
C80 N6 C77 C78 -1.0(9) . . . . ?
C80 N6 B3 F5 44.7(10) . . . . ?
C80 N6 B3 F6 -78.9(8) . . . . ?
C80 N6 B3 N7 165.2(7) . . . . ?
C80 C79 C83 C84 79.4(17) . . . . ?
C80 C85 C86 C87 174.5(6) . . . . ?
C80 C85 C96 C95 -174.2(6) . . . . ?
C81 C78 C79 C80 -177.8(9) . . . . ?
C81 C78 C79 C83 10(2) . . . . ?
C83 C79 C80 N6 178.5(13) . . . . ?
C83 C79 C80 C85 -1.9(19) . . . . ?
C85 C86 C87 C88 0.7(10) . . . . ?
C86 C85 C96 C95 2.7(9) . . . . ?
C86 C87 C88 C89 -176.9(7) . . . . ?
C86 C87 C88 C95 0.6(9) . . . . ?
C87 C88 C89 C90 1.2(12) . . . . ?
C87 C88 C89 C94 177.0(7) . . . . ?
C87 C88 C95 N5 -179.0(5) . . . . ?
C87 C88 C95 C96 -0.3(8) . . . . ?
C88 C89 C90 C91 174.6(6) . . . . ?
C88 C89 C94 N5 2.1(6) . . . . ?
C88 C89 C94 C93 -177.1(5) . . . . ?
C88 C95 C96 C85 -1.3(9) . . . . ?
C89 C88 C95 N5 -0.8(6) . . . . ?
C89 C88 C95 C96 177.9(5) . . . . ?
C89 C90 C91 C92 1.1(8) . . . . ?
C90 C89 C94 N5 178.6(5) . . . . ?
C90 C89 C94 C93 -0.5(8) . . . . ?
C90 C91 C92 C93 -0.1(8) . . . . ?
C90 C91 C92 C97 175.9(5) . . . . ?
C91 C92 C93 C94 -1.2(8) . . . . ?
C91 C92 C97 N4 60.6(8) . . . . ?
C91 C92 C97 C98 -118.5(7) . . . . ?
C92 C93 C94 N5 -177.5(5) . . . . ?
C92 C93 C94 C89 1.5(8) . . . . ?
C92 C97 C98 C99 179.9(6) . . . . ?
C92 C97 C98 C101 1.3(10) . . . . ?
C93 C92 C97 N4 -123.2(6) . . . . ?
C93 C92 C97 C98 57.6(8) . . . . ?
C94 N5 C95 C88 2.1(6) . . . . ?
C94 N5 C95 C96 -176.5(6) . . . . ?
C94 C89 C90 C91 -0.8(8) . . . . ?
C95 N5 C94 C89 -2.6(6) . . . . ?
C95 N5 C94 C93 176.5(5) . . . . ?
C95 C88 C89 C90 -176.5(6) . . . . ?
C95 C88 C89 C94 -0.7(6) . . . . ?
C96 C85 C86 C87 -2.4(10) . . . . ?
C97 N4 C100 C18 -174.4(5) . . . . ?
C97 N4 C100 C99 4.3(6) . . . . ?
C97 N4 B2 F3 43.3(8) . . . . ?
C97 N4 B2 F4 -74.7(7) . . . . ?
C97 N4 B2 N3 167.1(5) . . . . ?
C97 C92 C93 C94 -177.5(5) . . . . ?
C97 C98 C99 C100 2.0(7) . . . . ?
C97 C98 C99 C103 -178.2(7) . . . . ?
C97 C98 C101 C102 58.5(9) . . . . ?
C98 C99 C100 N4 -3.9(7) . . . . ?
C98 C99 C100 C18 174.5(6) . . . . ?
C98 C99 C103 C104 -76.9(10) . . . . ?
C99 C98 C101 C102 -119.9(8) . . . . ?
C100 N4 C97 C92 177.7(5) . . . . ?
C100 N4 C97 C98 -3.1(6) . . . . ?
C100 N4 B2 F3 -126.9(5) . . . . ?
C100 N4 B2 F4 115.1(5) . . . . ?
C100 N4 B2 N3 -3.1(7) . . . . ?
C100 C18 C19 N3 6.0(9) . . . . ?
C100 C18 C19 C20 179.6(6) . . . . ?
C100 C99 C103 C104 102.9(10) . . . . ?
C101 C98 C99 C100 -179.4(7) . . . . ?
C101 C98 C99 C103 0.4(12) . . . . ?
C103 C99 C100 N4 176.3(7) . . . . ?
C103 C99 C100 C18 -5.3(13) . . . . ?
B2 N3 C19 C18 -12.6(8) . . . . ?
B2 N3 C19 C20 172.4(5) . . . . ?
B2 N3 C22 C21 -170.4(5) . . . . ?
B2 N3 C22 C27 24.9(9) . . . . ?
B2 N4 C97 C92 6.1(8) . . . . ?
B2 N4 C97 C98 -174.6(5) . . . . ?
B2 N4 C100 C18 -2.5(8) . . . . ?
B2 N4 C100 C99 176.2(5) . . . . ?
B3 N6 C77 C76 2.5(12) . . . . ?
B3 N6 C77 C78 -179.1(7) . . . . ?
B3 N6 C80 C79 174.8(8) . . . . ?
B3 N6 C80 C85 -4.8(12) . . . . ?
B3 N7 C68 C47 13.3(8) . . . . ?
B3 N7 C68 C69 -167.2(5) . . . . ?
B3 N7 C71 C70 168.9(5) . . . . ?
B3 N7 C71 C76 -18.6(9) . . . . ?
B4 N8 C39 C36 11.7(9) . . . . ?
B4 N8 C39 C40 -177.3(5) . . . . ?
B4 N8 C42 C41 178.5(5) . . . . ?
B4 N8 C42 C47 -6.1(8) . . . . ?
B4 N9 C48 C47 7.3(8) . . . . ?
B4 N9 C48 C49 -177.8(5) . . . . ?
B4 N9 C51 C50 176.4(5) . . . . ?
B4 N9 C51 C56 -8.5(10) . . . . ?
B02Y N1 C1 C2 -176.1(8) . . . . ?
B02Y N1 C1 C63 8.4(14) . . . . ?
B02Y N1 C4 C3 174.7(8) . . . . ?
B02Y N1 C4 C5 -3.5(12) . . . . ?
B02Y N2 C6 C5 5.4(11) . . . . ?
B02Y N2 C6 C7 -177.8(7) . . . . ?
B02Y N2 C9 C8 176.8(7) . . . . ?
B02Y N2 C9 C18 -3.4(10) . . . . ?
C72A C69 C70 C71 153.4(17) . . . . ?
C72A C69 C70 C74 -30.6(19) . . . . ?

_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_ta_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2150674'
loop_
_audit_author_name
_audit_author_address
'weinan zhou'
;ShangHai University
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2021-01-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), C104 H105 B2 F4 N11, 5(C H4 O)'
_chemical_formula_sum            'C111 H129 B2 Cl4 F4 N11 O5'
_chemical_formula_weight         1936.66
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   38.9356(10)
_cell_length_b                   18.8132(4)
_cell_length_c                   29.4619(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21580.9(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.12
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.7760.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8208
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            234927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.418
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13583
_reflns_number_total             19806
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.459
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         19806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.1029
_refine_ls_restrained_S_all      1.340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3092
_refine_ls_wR_factor_ref         0.3439
_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, All O(H) groups
2.a Riding coordinates:
 O3(H3A)
2.b Riding coordinates and stretchable bonds:
 O2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C105(H10W,H10X), C111(H11D,H11E), C5(H5A,H5B), C7(H7A,H7B), C14(H14A,H14B),
 C16(H16A,H16B), C34(H34A,H34B), C36(H36A,H36B), C43(H43A,H43B), C45(H45A,H45B),
  C52(H52A,H52B), C54(H54A,H54B), C72(H72A,H72B), C74(H74A,H74B), C92(H92A,
 H92B), C94(H94A,H94B), C101(H10A,H10B), C103(H10F,H10G)
2.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), N8(H8), N10(H10), N11(H11), C19(H19), C20(H20), C23(H23),
 C24(H24), C26(H26), C29(H29), C38(H38), C57(H57), C58(H58), C61(H61), C62(H62),
  C64(H64), C67(H67), C77(H77), C78(H78), C81(H81), C82(H82), C84(H84),
 C87(H87), C96(H96)
2.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C102(H10C,H10D,H10E),
 C104(H10H,H10I,H10J), C106(H10K,H10L,H10M), C107(H10N,H10O,H10P), C108(H10Q,
 H10R,H10S), C109(H10T,H10U,H10V), C110(H11A,H11B,H11C)
2.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O5(H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34907(4) 0.29958(8) 0.63905(6) 0.0892(5) Uani 1 1 d . . . . .
Cl2 Cl 0.28099(4) 0.35315(11) 0.61709(8) 0.1115(6) Uani 1 1 d . . . . .
C105 C 0.31921(18) 0.3656(4) 0.6488(3) 0.101(2) Uani 1 1 d . . . . .
H10W H 0.329398 0.412126 0.640766 0.122 Uiso 1 1 calc R U . . .
H10X H 0.313499 0.366553 0.681530 0.122 Uiso 1 1 calc R U . . .
Cl3 Cl 0.36333(8) 0.69973(15) 0.29126(9) 0.1524(11) Uani 1 1 d . . . . .
Cl4 Cl 0.41821(17) 0.81630(18) 0.27692(10) 0.253(3) Uani 1 1 d . . . . .
C111 C 0.3977(5) 0.7363(5) 0.2627(4) 0.225(8) Uani 1 1 d . . . . .
H11D H 0.390209 0.741564 0.230745 0.270 Uiso 1 1 calc R U . . .
H11E H 0.415863 0.699463 0.262664 0.270 Uiso 1 1 calc R U . . .
F1 F 0.30432(7) 0.46332(15) 0.72751(10) 0.0726(8) Uani 1 1 d . . . . .
F2 F 0.32801(6) 0.56214(19) 0.69578(8) 0.0762(9) Uani 1 1 d . . . . .
F3 F 0.40838(7) 0.77939(15) 0.59819(8) 0.0657(7) Uani 1 1 d . . . . .
F4 F 0.39863(6) 0.89494(14) 0.57992(9) 0.0641(7) Uani 1 1 d . . . . .
N1 N 0.27993(8) 0.57620(19) 0.74742(11) 0.0502(8) Uani 1 1 d . . . . .
N2 N 0.33830(8) 0.53995(19) 0.77450(10) 0.0478(8) Uani 1 1 d . . . . .
N3 N 0.46512(9) 0.59120(17) 0.66647(11) 0.0490(8) Uani 1 1 d . . . . .
H3 H 0.470734 0.634503 0.674996 0.059 Uiso 1 1 calc R U . . .
N4 N 0.54479(8) 0.61582(15) 0.52038(10) 0.0413(7) Uani 1 1 d . . . . .
N5 N 0.52773(8) 0.74816(15) 0.49445(10) 0.0400(7) Uani 1 1 d . . . . .
H5 H 0.520116 0.714113 0.512287 0.048 Uiso 1 1 calc R U . . .
N6 N 0.42058(8) 0.81744(15) 0.52155(10) 0.0407(7) Uani 1 1 d . . . . .
N7 N 0.45676(8) 0.85639(15) 0.58757(10) 0.0401(7) Uani 1 1 d . . . . .
N8 N 0.39713(9) 0.82081(18) 0.76427(11) 0.0526(8) Uani 1 1 d . . . . .
H8 H 0.397798 0.774054 0.763939 0.063 Uiso 1 1 calc R U . . .
N9 N 0.31634(11) 0.8011(2) 0.90602(12) 0.0707(12) Uani 1 1 d . . . . .
N10 N 0.29286(10) 0.6618(2) 0.88891(11) 0.0651(11) Uani 1 1 d . . . . .
H10 H 0.302239 0.696694 0.873357 0.078 Uiso 1 1 calc R U . . .
N11 N 0.29837(9) 0.76671(19) 0.60503(12) 0.0558(9) Uani 1 1 d . . . . .
H11 H 0.296439 0.808281 0.618481 0.067 Uiso 1 1 calc R U . . .
C1 C 0.25551(11) 0.6038(2) 0.72042(14) 0.0536(10) Uani 1 1 d . . . . .
C2 C 0.22811(11) 0.6304(3) 0.74678(17) 0.0641(12) Uani 1 1 d . . . . .
C3 C 0.23692(12) 0.6185(3) 0.79213(16) 0.0655(12) Uani 1 1 d . . . . .
C4 C 0.27009(11) 0.5863(3) 0.79265(14) 0.0568(10) Uani 1 1 d . . . . .
C5 C 0.19591(13) 0.6618(3) 0.7279(2) 0.0823(16) Uani 1 1 d . . . . .
H5A H 0.202121 0.696625 0.704094 0.099 Uiso 1 1 calc R U . . .
H5B H 0.183921 0.687908 0.752387 0.099 Uiso 1 1 calc R U . . .
C6 C 0.17160(16) 0.6084(4) 0.7080(3) 0.105(2) Uani 1 1 d . . . . .
H6A H 0.183987 0.577943 0.686496 0.157 Uiso 1 1 calc R U . . .
H6B H 0.153023 0.633197 0.692077 0.157 Uiso 1 1 calc R U . . .
H6C H 0.161905 0.579070 0.732303 0.157 Uiso 1 1 calc R U . . .
C7 C 0.21541(15) 0.6385(4) 0.8325(2) 0.099(2) Uani 1 1 d . . . . .
H7A H 0.223183 0.611399 0.859449 0.119 Uiso 1 1 calc R U . . .
H7B H 0.191100 0.626090 0.826650 0.119 Uiso 1 1 calc R U . . .
C8 C 0.21854(18) 0.7206(5) 0.8422(3) 0.135(4) Uani 1 1 d . . . . .
H8A H 0.215540 0.746995 0.813775 0.203 Uiso 1 1 calc R U . . .
H8B H 0.241259 0.730946 0.854887 0.203 Uiso 1 1 calc R U . . .
H8C H 0.200771 0.734958 0.863879 0.203 Uiso 1 1 calc R U . . .
C9 C 0.29421(12) 0.5767(2) 0.82760(13) 0.0557(11) Uani 1 1 d . . . . .
C10 C 0.32759(11) 0.5554(2) 0.81878(12) 0.0515(10) Uani 1 1 d . . . . .
C11 C 0.35761(12) 0.5500(2) 0.84747(13) 0.0560(11) Uani 1 1 d . . . . .
C12 C 0.38501(12) 0.5339(2) 0.82007(14) 0.0549(10) Uani 1 1 d . . . . .
C13 C 0.37235(11) 0.5281(2) 0.77526(13) 0.0500(9) Uani 1 1 d . . . . .
C14 C 0.36072(14) 0.5627(3) 0.89808(14) 0.0657(13) Uani 1 1 d . . . . .
H14A H 0.375791 0.525866 0.911507 0.079 Uiso 1 1 calc R U . . .
H14B H 0.337767 0.558314 0.912273 0.079 Uiso 1 1 calc R U . . .
C15 C 0.37563(15) 0.6369(3) 0.90841(16) 0.0731(14) Uani 1 1 d . . . . .
H15A H 0.398951 0.640238 0.896084 0.110 Uiso 1 1 calc R U . . .
H15B H 0.376294 0.644280 0.941331 0.110 Uiso 1 1 calc R U . . .
H15C H 0.361115 0.673364 0.894392 0.110 Uiso 1 1 calc R U . . .
C16 C 0.42126(12) 0.5192(3) 0.83468(16) 0.0640(12) Uani 1 1 d . . . . .
H16A H 0.425926 0.544588 0.863448 0.077 Uiso 1 1 calc R U . . .
H16B H 0.437278 0.537675 0.811407 0.077 Uiso 1 1 calc R U . . .
C17 C 0.42773(19) 0.4406(3) 0.8414(2) 0.097(2) Uani 1 1 d . . . . .
H17A H 0.425446 0.415898 0.812263 0.146 Uiso 1 1 calc R U . . .
H17B H 0.410956 0.421425 0.862972 0.146 Uiso 1 1 calc R U . . .
H17C H 0.450980 0.433515 0.853316 0.146 Uiso 1 1 calc R U . . .
C18 C 0.39395(10) 0.5140(2) 0.73487(13) 0.0467(9) Uani 1 1 d . . . . .
C19 C 0.39178(10) 0.4492(2) 0.71135(14) 0.0498(9) Uani 1 1 d . . . . .
H19 H 0.374644 0.415753 0.719740 0.060 Uiso 1 1 calc R U . . .
C20 C 0.41396(10) 0.4331(2) 0.67632(14) 0.0485(9) Uani 1 1 d . . . . .
H20 H 0.412621 0.388595 0.661202 0.058 Uiso 1 1 calc R U . . .
C21 C 0.43853(9) 0.4838(2) 0.66348(13) 0.0447(8) Uani 1 1 d . . . . .
C22 C 0.46472(10) 0.4854(2) 0.62866(13) 0.0434(8) Uani 1 1 d . . . . .
C23 C 0.47669(10) 0.4375(2) 0.59684(13) 0.0452(8) Uani 1 1 d . . . . .
H23 H 0.467211 0.390996 0.595253 0.054 Uiso 1 1 calc R U . . .
C24 C 0.50254(10) 0.45752(19) 0.56732(13) 0.0456(8) Uani 1 1 d . . . . .
H24 H 0.510643 0.424353 0.545486 0.055 Uiso 1 1 calc R U . . .
C25 C 0.51717(10) 0.52603(18) 0.56885(12) 0.0408(8) Uani 1 1 d . . . . .
C26 C 0.50574(10) 0.57465(19) 0.60131(13) 0.0431(8) Uani 1 1 d . . . . .
H26 H 0.515378 0.620972 0.602924 0.052 Uiso 1 1 calc R U . . .
C27 C 0.47989(10) 0.55396(19) 0.63133(12) 0.0416(8) Uani 1 1 d . . . . .
C28 C 0.43990(9) 0.5492(2) 0.68626(13) 0.0440(8) Uani 1 1 d . . . . .
C29 C 0.41844(10) 0.5648(2) 0.72263(13) 0.0493(9) Uani 1 1 d . . . . .
H29 H 0.420344 0.608464 0.738610 0.059 Uiso 1 1 calc R U . . .
C30 C 0.54326(10) 0.54688(19) 0.53543(12) 0.0426(8) Uani 1 1 d . . . . .
C31 C 0.56925(10) 0.50774(19) 0.51360(13) 0.0444(8) Uani 1 1 d . . . . .
C32 C 0.58653(10) 0.5540(2) 0.48449(13) 0.0457(9) Uani 1 1 d . . . . .
C33 C 0.57077(10) 0.62202(19) 0.48862(13) 0.0438(8) Uani 1 1 d . . . . .
C34 C 0.57765(11) 0.43034(19) 0.52010(15) 0.0506(9) Uani 1 1 d . . . . .
H34A H 0.569069 0.414879 0.550152 0.061 Uiso 1 1 calc R U . . .
H34B H 0.602913 0.424384 0.519986 0.061 Uiso 1 1 calc R U . . .
C35 C 0.56190(13) 0.3820(2) 0.48303(16) 0.0584(11) Uani 1 1 d . . . . .
H35A H 0.568546 0.399712 0.452997 0.088 Uiso 1 1 calc R U . . .
H35B H 0.536810 0.382468 0.485710 0.088 Uiso 1 1 calc R U . . .
H35C H 0.570358 0.333358 0.486901 0.088 Uiso 1 1 calc R U . . .
C36 C 0.61625(11) 0.5370(2) 0.45365(14) 0.0532(10) Uani 1 1 d . . . . .
H36A H 0.616424 0.485254 0.447618 0.064 Uiso 1 1 calc R U . . .
H36B H 0.612735 0.561591 0.424298 0.064 Uiso 1 1 calc R U . . .
C37 C 0.65061(13) 0.5583(3) 0.47254(17) 0.0728(14) Uani 1 1 d . . . . .
H37A H 0.668696 0.545444 0.450911 0.109 Uiso 1 1 calc R U . . .
H37B H 0.654544 0.533532 0.501338 0.109 Uiso 1 1 calc R U . . .
H37C H 0.650980 0.609746 0.477676 0.109 Uiso 1 1 calc R U . . .
C38 C 0.57658(10) 0.68484(19) 0.46447(13) 0.0437(8) Uani 1 1 d . . . . .
H38 H 0.595935 0.686190 0.444859 0.052 Uiso 1 1 calc R U . . .
C39 C 0.55640(10) 0.74508(19) 0.46686(12) 0.0415(8) Uani 1 1 d . . . . .
C40 C 0.55991(10) 0.81198(19) 0.44265(12) 0.0441(8) Uani 1 1 d . . . . .
C41 C 0.53308(10) 0.85427(19) 0.45714(12) 0.0440(8) Uani 1 1 d . . . . .
C42 C 0.51396(10) 0.81139(18) 0.48909(11) 0.0393(8) Uani 1 1 d . . . . .
C43 C 0.58569(11) 0.8292(2) 0.40694(14) 0.0547(10) Uani 1 1 d . . . . .
H43A H 0.607173 0.802947 0.413501 0.066 Uiso 1 1 calc R U . . .
H43B H 0.590954 0.880599 0.408281 0.066 Uiso 1 1 calc R U . . .
C44 C 0.57385(15) 0.8107(3) 0.35935(15) 0.0739(14) Uani 1 1 d . . . . .
H44A H 0.591093 0.826656 0.337351 0.111 Uiso 1 1 calc R U . . .
H44B H 0.551943 0.834441 0.353128 0.111 Uiso 1 1 calc R U . . .
H44C H 0.570870 0.759152 0.356798 0.111 Uiso 1 1 calc R U . . .
C45 C 0.52521(12) 0.9303(2) 0.44490(14) 0.0519(10) Uani 1 1 d . . . . .
H45A H 0.532610 0.939221 0.413260 0.062 Uiso 1 1 calc R U . . .
H45B H 0.500079 0.937912 0.446444 0.062 Uiso 1 1 calc R U . . .
C46 C 0.54274(15) 0.9824(2) 0.4757(2) 0.0746(15) Uani 1 1 d . . . . .
H46A H 0.536379 1.030888 0.466966 0.112 Uiso 1 1 calc R U . . .
H46B H 0.567681 0.976647 0.473259 0.112 Uiso 1 1 calc R U . . .
H46C H 0.535592 0.973675 0.507149 0.112 Uiso 1 1 calc R U . . .
C47 C 0.48229(10) 0.82828(17) 0.51503(11) 0.0378(7) Uani 1 1 d . . . . .
C48 C 0.45046(10) 0.82054(18) 0.49473(11) 0.0402(8) Uani 1 1 d . . . . .
C49 C 0.44075(10) 0.80573(19) 0.44851(12) 0.0428(8) Uani 1 1 d . . . . .
C50 C 0.40605(11) 0.7919(2) 0.44857(13) 0.0476(9) Uani 1 1 d . . . . .
C51 C 0.39438(10) 0.7960(2) 0.49452(12) 0.0443(8) Uani 1 1 d . . . . .
C52 C 0.46262(12) 0.8030(2) 0.40658(12) 0.0496(9) Uani 1 1 d . . . . .
H52A H 0.482516 0.835226 0.410476 0.060 Uiso 1 1 calc R U . . .
H52B H 0.449058 0.820338 0.380391 0.060 Uiso 1 1 calc R U . . .
C53 C 0.47560(13) 0.7284(2) 0.39643(16) 0.0615(11) Uani 1 1 d . . . . .
H53A H 0.490748 0.729658 0.369874 0.092 Uiso 1 1 calc R U . . .
H53B H 0.456046 0.697043 0.390211 0.092 Uiso 1 1 calc R U . . .
H53C H 0.488372 0.710295 0.422674 0.092 Uiso 1 1 calc R U . . .
C54 C 0.38391(12) 0.7812(2) 0.40737(14) 0.0562(10) Uani 1 1 d . . . . .
H54A H 0.363743 0.751809 0.415470 0.067 Uiso 1 1 calc R U . . .
H54B H 0.397132 0.755701 0.383739 0.067 Uiso 1 1 calc R U . . .
C55 C 0.37188(18) 0.8524(3) 0.3888(2) 0.0890(18) Uani 1 1 d . . . . .
H55A H 0.359646 0.844981 0.360139 0.134 Uiso 1 1 calc R U . . .
H55B H 0.391797 0.883220 0.383570 0.134 Uiso 1 1 calc R U . . .
H55C H 0.356446 0.875020 0.410782 0.134 Uiso 1 1 calc R U . . .
C56 C 0.36158(10) 0.7657(2) 0.51163(13) 0.0456(8) Uani 1 1 d . . . . .
C57 C 0.35346(11) 0.6970(2) 0.49472(13) 0.0486(9) Uani 1 1 d . . . . .
H57 H 0.365636 0.679179 0.469187 0.058 Uiso 1 1 calc R U . . .
C58 C 0.32844(11) 0.6555(2) 0.51438(13) 0.0491(9) Uani 1 1 d . . . . .
H58 H 0.323394 0.609599 0.502726 0.059 Uiso 1 1 calc R U . . .
C59 C 0.31046(10) 0.6824(2) 0.55206(13) 0.0468(9) Uani 1 1 d . . . . .
C60 C 0.28932(10) 0.6502(2) 0.58633(13) 0.0491(9) Uani 1 1 d . . . . .
C61 C 0.27850(10) 0.5811(2) 0.59623(14) 0.0506(9) Uani 1 1 d . . . . .
H61 H 0.280367 0.545016 0.573799 0.061 Uiso 1 1 calc R U . . .
C62 C 0.26525(11) 0.5650(2) 0.63796(14) 0.0526(9) Uani 1 1 d . . . . .
H62 H 0.258467 0.517600 0.644548 0.063 Uiso 1 1 calc R U . . .
C63 C 0.26157(10) 0.6182(2) 0.67128(14) 0.0503(9) Uani 1 1 d . . . . .
C64 C 0.26886(11) 0.6880(2) 0.66115(14) 0.0538(10) Uani 1 1 d . . . . .
H64 H 0.264276 0.724755 0.682447 0.065 Uiso 1 1 calc R U . . .
C65 C 0.28310(10) 0.7036(2) 0.61892(14) 0.0510(9) Uani 1 1 d . . . . .
C66 C 0.31713(10) 0.7524(2) 0.56634(13) 0.0487(9) Uani 1 1 d . . . . .
C67 C 0.34249(10) 0.7950(2) 0.54658(14) 0.0477(9) Uani 1 1 d . . . . .
H67 H 0.346466 0.842259 0.556741 0.057 Uiso 1 1 calc R U . . .
C68 C 0.48606(9) 0.84566(18) 0.56126(11) 0.0386(7) Uani 1 1 d . . . . .
C69 C 0.51518(10) 0.86626(19) 0.58714(12) 0.0430(8) Uani 1 1 d . . . . .
C70 C 0.50288(10) 0.8907(2) 0.62877(12) 0.0452(8) Uani 1 1 d . . . . .
C71 C 0.46699(10) 0.88379(19) 0.62822(12) 0.0417(8) Uani 1 1 d . . . . .
C72 C 0.55265(10) 0.8603(2) 0.57499(13) 0.0479(9) Uani 1 1 d . . . . .
H72A H 0.565300 0.900083 0.589323 0.057 Uiso 1 1 calc R U . . .
H72B H 0.555167 0.865091 0.541694 0.057 Uiso 1 1 calc R U . . .
C73 C 0.56871(12) 0.7904(2) 0.58998(15) 0.0591(11) Uani 1 1 d . . . . .
H73A H 0.556571 0.750756 0.575529 0.089 Uiso 1 1 calc R U . . .
H73B H 0.566957 0.785937 0.623042 0.089 Uiso 1 1 calc R U . . .
H73C H 0.592946 0.789418 0.581018 0.089 Uiso 1 1 calc R U . . .
C74 C 0.52404(12) 0.9217(2) 0.66686(14) 0.0547(10) Uani 1 1 d . . . . .
H74A H 0.545731 0.894500 0.669446 0.066 Uiso 1 1 calc R U . . .
H74B H 0.511323 0.915948 0.695730 0.066 Uiso 1 1 calc R U . . .
C75 C 0.53256(15) 1.0002(3) 0.66018(19) 0.0737(14) Uani 1 1 d . . . . .
H75A H 0.547070 1.005839 0.633242 0.111 Uiso 1 1 calc R U . . .
H75B H 0.544811 1.018073 0.686913 0.111 Uiso 1 1 calc R U . . .
H75C H 0.511248 1.027230 0.656108 0.111 Uiso 1 1 calc R U . . .
C76 C 0.44360(10) 0.9013(2) 0.66663(12) 0.0444(8) Uani 1 1 d . . . . .
C77 C 0.43823(13) 0.9720(2) 0.67887(14) 0.0584(11) Uani 1 1 d . . . . .
H77 H 0.447813 1.008689 0.660671 0.070 Uiso 1 1 calc R U . . .
C78 C 0.41919(13) 0.9901(2) 0.71707(14) 0.0600(11) Uani 1 1 d . . . . .
H78 H 0.415136 1.038608 0.724305 0.072 Uiso 1 1 calc R U . . .
C79 C 0.40611(11) 0.9363(2) 0.74464(12) 0.0474(9) Uani 1 1 d . . . . .
C80 C 0.38597(11) 0.9342(2) 0.78595(12) 0.0508(9) Uani 1 1 d . . . . .
C81 C 0.37168(15) 0.9855(3) 0.81524(15) 0.0682(13) Uani 1 1 d . . . . .
H81 H 0.374335 1.034700 0.809032 0.082 Uiso 1 1 calc R U . . .
C82 C 0.35374(16) 0.9631(3) 0.85315(16) 0.0784(16) Uani 1 1 d . . . . .
H82 H 0.344136 0.997726 0.872919 0.094 Uiso 1 1 calc R U . . .
C83 C 0.34930(13) 0.8903(3) 0.86329(14) 0.0649(12) Uani 1 1 d . . . . .
C84 C 0.36321(11) 0.8392(3) 0.83486(13) 0.0542(10) Uani 1 1 d . . . . .
H84 H 0.360538 0.790078 0.841319 0.065 Uiso 1 1 calc R U . . .
C85 C 0.38139(11) 0.8618(2) 0.79622(13) 0.0493(9) Uani 1 1 d . . . . .
C86 C 0.41194(10) 0.8656(2) 0.73228(12) 0.0463(9) Uani 1 1 d . . . . .
C87 C 0.43023(10) 0.8474(2) 0.69342(12) 0.0446(8) Uani 1 1 d . . . . .
H87 H 0.433484 0.798924 0.685395 0.054 Uiso 1 1 calc R U . . .
C88 C 0.32988(16) 0.8675(3) 0.90429(15) 0.0753(15) Uani 1 1 d . . . . .
C89 C 0.32208(13) 0.9045(3) 0.94585(17) 0.0710(13) Uani 1 1 d . . . . .
C90 C 0.30330(15) 0.8571(4) 0.97252(18) 0.0796(15) Uani 1 1 d . . . . .
C91 C 0.30171(19) 0.7884(4) 0.94831(18) 0.103(2) Uani 1 1 d . . . . .
C92 C 0.33435(17) 0.9757(3) 0.9619(2) 0.0842(17) Uani 1 1 d . . . . .
H92A H 0.328673 1.012029 0.938790 0.101 Uiso 1 1 calc R U . . .
H92B H 0.322220 0.988329 0.990288 0.101 Uiso 1 1 calc R U . . .
C93 C 0.37095(19) 0.9760(5) 0.9700(2) 0.118(3) Uani 1 1 d . . . . .
H93A H 0.383055 0.984601 0.941317 0.177 Uiso 1 1 calc R U . . .
H93B H 0.377989 0.929936 0.982393 0.177 Uiso 1 1 calc R U . . .
H93C H 0.376632 1.013711 0.991646 0.177 Uiso 1 1 calc R U . . .
C94 C 0.29031(17) 0.8658(4) 1.0207(2) 0.0893(17) Uani 1 1 d . . . . .
H94A H 0.284328 0.916352 1.025831 0.107 Uiso 1 1 calc R U . . .
H94B H 0.269104 0.837416 1.024516 0.107 Uiso 1 1 calc R U . . .
C95 C 0.3145(3) 0.8445(5) 1.0538(2) 0.153(4) Uani 1 1 d . . . . .
H95A H 0.327480 0.803526 1.042508 0.230 Uiso 1 1 calc R U . . .
H95B H 0.302473 0.831357 1.081782 0.230 Uiso 1 1 calc R U . . .
H95C H 0.330314 0.883837 1.060016 0.230 Uiso 1 1 calc R U . . .
C96 C 0.2868(2) 0.7226(4) 0.96085(18) 0.114(3) Uani 1 1 d . . . . .
H96 H 0.278643 0.719361 0.991187 0.137 Uiso 1 1 calc R U . . .
C97 C 0.28251(16) 0.6626(3) 0.93453(17) 0.0853(19) Uani 1 1 d . . . . .
C98 C 0.26894(17) 0.5922(3) 0.94738(18) 0.0861(18) Uani 1 1 d . . . . .
C99 C 0.26901(16) 0.5526(3) 0.90929(17) 0.0839(18) Uani 1 1 d . . . . .
C100 C 0.28550(13) 0.5976(3) 0.87455(14) 0.0672(14) Uani 1 1 d . . . . .
C101 C 0.25568(17) 0.5730(3) 0.9948(2) 0.0894(17) Uani 1 1 d . . . . .
H10A H 0.250556 0.521506 0.996051 0.107 Uiso 1 1 calc R U . . .
H10B H 0.273710 0.583307 1.017571 0.107 Uiso 1 1 calc R U . . .
C102 C 0.22548(18) 0.6122(4) 1.0057(3) 0.110(2) Uani 1 1 d . . . . .
H10C H 0.208302 0.605282 0.981749 0.165 Uiso 1 1 calc R U . . .
H10D H 0.231141 0.662835 1.007996 0.165 Uiso 1 1 calc R U . . .
H10E H 0.216218 0.595489 1.034683 0.165 Uiso 1 1 calc R U . . .
C103 C 0.2582(2) 0.4765(4) 0.9023(2) 0.100(2) Uani 1 1 d . . . . .
H10F H 0.242028 0.463500 0.926942 0.120 Uiso 1 1 calc R U . . .
H10G H 0.245370 0.473496 0.873345 0.120 Uiso 1 1 calc R U . . .
C104 C 0.2866(3) 0.4223(5) 0.9013(4) 0.156(4) Uani 1 1 d . . . . .
H10H H 0.300214 0.428628 0.873640 0.235 Uiso 1 1 calc R U . . .
H10I H 0.276668 0.374443 0.901658 0.235 Uiso 1 1 calc R U . . .
H10J H 0.301336 0.428626 0.927938 0.235 Uiso 1 1 calc R U . . .
B1 B 0.31300(13) 0.5347(3) 0.73397(15) 0.0530(11) Uani 1 1 d . . . . .
B2 B 0.41987(12) 0.8372(2) 0.57302(14) 0.0450(10) Uani 1 1 d . . . . .
O1 O 0.36569(11) 0.6952(2) 0.74463(14) 0.0841(11) Uani 1 1 d . . . . .
H1 H 0.370166 0.693061 0.716774 0.126 Uiso 1 1 calc R U . . .
O2 O 0.37708(17) 0.6848(2) 0.65548(15) 0.123(2) Uani 1 1 d . . . . .
H2 H 0.37656(18) 0.723(5) 0.6411(19) 0.184 Uiso 1 1 d R U . . .
C106 C 0.33146(18) 0.7205(4) 0.7507(3) 0.103(2) Uani 1 1 d . . . . .
H10K H 0.316004 0.695272 0.730019 0.154 Uiso 1 1 calc R U . . .
H10L H 0.330621 0.771592 0.744242 0.154 Uiso 1 1 calc R U . . .
H10M H 0.324231 0.712107 0.782141 0.154 Uiso 1 1 calc R U . . .
C107 C 0.37779(17) 0.6285(3) 0.62470(19) 0.0834(16) Uani 1 1 d . . . . .
H10N H 0.365392 0.642051 0.597065 0.125 Uiso 1 1 calc R U . . .
H10O H 0.366796 0.586785 0.638316 0.125 Uiso 1 1 calc R U . . .
H10P H 0.401662 0.617153 0.617070 0.125 Uiso 1 1 calc R U . . .
O3 O 0.49990(10) 0.72527(18) 0.67646(14) 0.0803(10) Uani 1 1 d . . . . .
H3A H 0.503543 0.754283 0.655334 0.121 Uiso 1 1 d R U . . .
C108 C 0.52976(18) 0.7139(4) 0.7014(2) 0.108(2) Uani 1 1 d . . . . .
H10Q H 0.549808 0.722687 0.682072 0.161 Uiso 1 1 calc R U . . .
H10R H 0.530242 0.664619 0.712188 0.161 Uiso 1 1 calc R U . . .
H10S H 0.530250 0.746275 0.727410 0.161 Uiso 1 1 calc R U . . .
O4 O 0.30375(16) 0.8920(3) 0.6563(3) 0.146(2) Uani 1 1 d . . . . .
H4 H 0.298183 0.926024 0.639361 0.220 Uiso 1 1 calc R U . . .
C109 C 0.3369(2) 0.9004(7) 0.6701(4) 0.179(5) Uani 1 1 d . . . . .
H10T H 0.351549 0.865731 0.654614 0.269 Uiso 1 1 calc R U . . .
H10U H 0.338352 0.893016 0.703017 0.269 Uiso 1 1 calc R U . . .
H10V H 0.344676 0.948620 0.662768 0.269 Uiso 1 1 calc R U . . .
O5 O 0.23754(17) 0.5998(6) 0.2322(2) 0.192(4) Uani 1 1 d . . . . .
H5C H 0.222398 0.593789 0.212297 0.288 Uiso 1 1 calc R U . . .
C110 C 0.2233(4) 0.5860(7) 0.2757(3) 0.229(8) Uani 1 1 d . . . . .
H11A H 0.223020 0.534650 0.281213 0.344 Uiso 1 1 calc R U . . .
H11B H 0.199822 0.604562 0.277013 0.344 Uiso 1 1 calc R U . . .
H11C H 0.237325 0.609355 0.299030 0.344 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C105 1.725(7) . ?
Cl2 C105 1.773(7) . ?
C105 H10W 0.9900 . ?
C105 H10X 0.9900 . ?
Cl3 C111 1.724(14) . ?
Cl4 C111 1.755(13) . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
F1 B1 1.398(6) . ?
F2 B1 1.369(6) . ?
F3 B2 1.390(5) . ?
F4 B2 1.380(5) . ?
N1 C1 1.344(5) . ?
N1 C4 1.400(5) . ?
N1 B1 1.557(6) . ?
N2 C10 1.400(5) . ?
N2 C13 1.345(5) . ?
N2 B1 1.551(5) . ?
N3 H3 0.8800 . ?
N3 C27 1.376(5) . ?
N3 C28 1.389(5) . ?
N4 C30 1.372(5) . ?
N4 C33 1.383(5) . ?
N5 H5 0.8800 . ?
N5 C39 1.382(5) . ?
N5 C42 1.314(4) . ?
N6 C48 1.408(5) . ?
N6 C51 1.355(5) . ?
N6 B2 1.562(5) . ?
N7 C68 1.394(5) . ?
N7 C71 1.363(5) . ?
N7 B2 1.542(6) . ?
N8 H8 0.8800 . ?
N8 C85 1.362(5) . ?
N8 C86 1.389(5) . ?
N9 C88 1.357(6) . ?
N9 C91 1.391(6) . ?
N10 H10 0.8800 . ?
N10 C97 1.403(5) . ?
N10 C100 1.311(6) . ?
N11 H11 0.8800 . ?
N11 C65 1.389(6) . ?
N11 C66 1.380(5) . ?
C1 C2 1.412(6) . ?
C1 C63 1.492(6) . ?
C2 C3 1.397(7) . ?
C2 C5 1.494(7) . ?
C3 C4 1.427(7) . ?
C3 C7 1.503(6) . ?
C4 C9 1.406(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.576(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.384(6) . ?
C9 C100 1.478(5) . ?
C10 C11 1.446(6) . ?
C11 C12 1.372(6) . ?
C11 C14 1.515(6) . ?
C12 C13 1.413(5) . ?
C12 C16 1.501(6) . ?
C13 C18 1.482(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.543(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.513(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(6) . ?
C18 C29 1.398(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(5) . ?
C21 C22 1.447(5) . ?
C21 C28 1.403(5) . ?
C22 C23 1.382(5) . ?
C22 C27 1.420(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.410(5) . ?
C25 C26 1.396(5) . ?
C25 C30 1.468(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C28 C29 1.390(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.407(5) . ?
C31 C32 1.395(6) . ?
C31 C34 1.505(5) . ?
C32 C33 1.425(5) . ?
C32 C36 1.505(6) . ?
C33 C38 1.398(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.548(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.503(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.381(5) . ?
C39 C40 1.453(5) . ?
C40 C41 1.381(5) . ?
C40 C43 1.490(5) . ?
C41 C42 1.446(5) . ?
C41 C45 1.507(5) . ?
C42 C47 1.485(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.516(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.501(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.384(5) . ?
C47 C68 1.408(5) . ?
C48 C49 1.441(5) . ?
C49 C50 1.376(6) . ?
C49 C52 1.501(5) . ?
C50 C51 1.430(5) . ?
C50 C54 1.502(5) . ?
C51 C56 1.487(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.523(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.521(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.421(6) . ?
C56 C67 1.385(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.376(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.406(6) . ?
C59 C60 1.437(6) . ?
C59 C66 1.407(6) . ?
C60 C61 1.397(6) . ?
C60 C65 1.411(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.367(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.410(6) . ?
C63 C64 1.377(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(6) . ?
C66 C67 1.399(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.420(5) . ?
C69 C70 1.395(5) . ?
C69 C72 1.506(5) . ?
C70 C71 1.404(6) . ?
C70 C74 1.509(5) . ?
C71 C76 1.489(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.523(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.528(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.395(6) . ?
C76 C87 1.386(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.390(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.394(6) . ?
C79 C80 1.448(5) . ?
C79 C86 1.398(5) . ?
C80 C81 1.409(6) . ?
C80 C85 1.406(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.382(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.413(7) . ?
C83 C84 1.385(7) . ?
C83 C88 1.488(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.406(5) . ?
C86 C87 1.391(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.441(7) . ?
C89 C90 1.396(8) . ?
C89 C92 1.498(8) . ?
C90 C91 1.477(8) . ?
C90 C94 1.517(7) . ?
C91 C96 1.417(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.445(9) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.413(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96 0.9500 . ?
C96 C97 1.378(8) . ?
C97 C98 1.475(8) . ?
C98 C99 1.348(7) . ?
C98 C101 1.533(8) . ?
C99 C100 1.476(6) . ?
C99 C103 1.506(8) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.424(9) . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 C104 1.505(12) . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
O1 H1 0.8400 . ?
O1 C106 1.427(8) . ?
O2 H2 0.83(11) . ?
O2 C107 1.394(7) . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
O3 H3A 0.8399 . ?
O3 C108 1.391(7) . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
O4 H4 0.8400 . ?
O4 C109 1.364(9) . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
O5 H5C 0.8400 . ?
O5 C110 1.420(13) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 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
Cl1 C105 Cl2 112.5(3) . . ?
Cl1 C105 H10W 109.1 . . ?
Cl1 C105 H10X 109.1 . . ?
Cl2 C105 H10W 109.1 . . ?
Cl2 C105 H10X 109.1 . . ?
H10W C105 H10X 107.8 . . ?
Cl3 C111 Cl4 125.3(7) . . ?
Cl3 C111 H11D 106.0 . . ?
Cl3 C111 H11E 106.0 . . ?
Cl4 C111 H11D 106.0 . . ?
Cl4 C111 H11E 106.0 . . ?
H11D C111 H11E 106.3 . . ?
C1 N1 C4 108.5(3) . . ?
C1 N1 B1 128.9(3) . . ?
C4 N1 B1 122.5(4) . . ?
C10 N2 B1 122.8(3) . . ?
C13 N2 C10 108.2(3) . . ?
C13 N2 B1 128.9(3) . . ?
C27 N3 H3 125.6 . . ?
C27 N3 C28 108.8(3) . . ?
C28 N3 H3 125.6 . . ?
C30 N4 C33 109.3(3) . . ?
C39 N5 H5 126.4 . . ?
C42 N5 H5 126.4 . . ?
C42 N5 C39 107.3(3) . . ?
C48 N6 B2 123.3(3) . . ?
C51 N6 C48 107.7(3) . . ?
C51 N6 B2 128.9(3) . . ?
C68 N7 B2 125.0(3) . . ?
C71 N7 C68 107.7(3) . . ?
C71 N7 B2 127.2(3) . . ?
C85 N8 H8 125.9 . . ?
C85 N8 C86 108.2(3) . . ?
C86 N8 H8 125.9 . . ?
C88 N9 C91 110.5(4) . . ?
C97 N10 H10 127.6 . . ?
C100 N10 H10 127.6 . . ?
C100 N10 C97 104.9(4) . . ?
C65 N11 H11 126.2 . . ?
C66 N11 H11 126.2 . . ?
C66 N11 C65 107.6(3) . . ?
N1 C1 C2 110.2(4) . . ?
N1 C1 C63 122.2(4) . . ?
C2 C1 C63 126.1(4) . . ?
C1 C2 C5 124.7(5) . . ?
C3 C2 C1 106.5(4) . . ?
C3 C2 C5 128.7(4) . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 C7 125.5(5) . . ?
C4 C3 C7 127.0(5) . . ?
N1 C4 C3 107.2(4) . . ?
N1 C4 C9 119.8(4) . . ?
C9 C4 C3 131.9(4) . . ?
C2 C5 H5A 108.7 . . ?
C2 C5 H5B 108.7 . . ?
C2 C5 C6 114.3(5) . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.6 . . ?
C3 C7 H7B 109.6 . . ?
C3 C7 C8 110.2(6) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C100 119.9(4) . . ?
C10 C9 C4 121.8(4) . . ?
C10 C9 C100 117.9(4) . . ?
N2 C10 C11 106.8(4) . . ?
C9 C10 N2 121.0(4) . . ?
C9 C10 C11 132.0(4) . . ?
C10 C11 C14 129.0(4) . . ?
C12 C11 C10 107.5(3) . . ?
C12 C11 C14 123.5(4) . . ?
C11 C12 C13 107.2(4) . . ?
C11 C12 C16 127.1(4) . . ?
C13 C12 C16 125.6(4) . . ?
N2 C13 C12 110.3(4) . . ?
N2 C13 C18 125.2(3) . . ?
C12 C13 C18 124.5(4) . . ?
C11 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
C11 C14 C15 111.5(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.2 . . ?
C12 C16 H16B 109.2 . . ?
C12 C16 C17 112.0(4) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 121.2(4) . . ?
C29 C18 C13 118.2(4) . . ?
C29 C18 C19 120.5(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 133.4(4) . . ?
C20 C21 C28 119.6(4) . . ?
C28 C21 C22 107.0(3) . . ?
C23 C22 C21 134.8(4) . . ?
C23 C22 C27 119.3(3) . . ?
C27 C22 C21 105.9(3) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C30 120.1(3) . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 C30 120.3(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
N3 C27 C22 109.3(3) . . ?
N3 C27 C26 129.5(3) . . ?
C26 C27 C22 121.2(3) . . ?
N3 C28 C21 109.0(3) . . ?
N3 C28 C29 129.0(4) . . ?
C29 C28 C21 122.0(4) . . ?
C18 C29 H29 121.2 . . ?
C28 C29 C18 117.7(4) . . ?
C28 C29 H29 121.2 . . ?
N4 C30 C25 120.0(3) . . ?
N4 C30 C31 108.4(3) . . ?
C31 C30 C25 131.6(3) . . ?
C30 C31 C34 127.2(4) . . ?
C32 C31 C30 107.5(3) . . ?
C32 C31 C34 125.3(4) . . ?
C31 C32 C33 107.5(3) . . ?
C31 C32 C36 127.6(3) . . ?
C33 C32 C36 125.0(4) . . ?
N4 C33 C32 107.3(3) . . ?
N4 C33 C38 122.3(3) . . ?
C38 C33 C32 130.3(4) . . ?
C31 C34 H34A 109.0 . . ?
C31 C34 H34B 109.0 . . ?
C31 C34 C35 113.1(3) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 108.8 . . ?
C32 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C32 113.8(4) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38 117.4 . . ?
C39 C38 C33 125.2(4) . . ?
C39 C38 H38 117.4 . . ?
N5 C39 C40 109.2(3) . . ?
C38 C39 N5 121.6(3) . . ?
C38 C39 C40 129.2(4) . . ?
C39 C40 C43 126.7(3) . . ?
C41 C40 C39 106.0(3) . . ?
C41 C40 C43 127.1(3) . . ?
C40 C41 C42 105.6(3) . . ?
C40 C41 C45 128.8(3) . . ?
C42 C41 C45 125.5(3) . . ?
N5 C42 C41 111.9(3) . . ?
N5 C42 C47 118.1(3) . . ?
C41 C42 C47 130.0(3) . . ?
C40 C43 H43A 108.9 . . ?
C40 C43 H43B 108.9 . . ?
C40 C43 C44 113.5(4) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.1 . . ?
C41 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C41 112.5(4) . . ?
C46 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C42 119.9(3) . . ?
C48 C47 C68 122.4(3) . . ?
C68 C47 C42 117.5(3) . . ?
N6 C48 C49 107.8(3) . . ?
C47 C48 N6 120.1(3) . . ?
C47 C48 C49 131.6(3) . . ?
C48 C49 C52 129.5(4) . . ?
C50 C49 C48 107.0(3) . . ?
C50 C49 C52 123.5(3) . . ?
C49 C50 C51 107.6(3) . . ?
C49 C50 C54 126.0(4) . . ?
C51 C50 C54 126.2(4) . . ?
N6 C51 C50 109.5(3) . . ?
N6 C51 C56 124.2(3) . . ?
C50 C51 C56 124.9(3) . . ?
C49 C52 H52A 109.1 . . ?
C49 C52 H52B 109.1 . . ?
C49 C52 C53 112.4(3) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.6 . . ?
C50 C54 H54B 109.6 . . ?
C50 C54 C55 110.5(4) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C51 114.9(3) . . ?
C67 C56 C51 124.0(4) . . ?
C67 C56 C57 120.3(4) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.7(4) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 120.6 . . ?
C57 C58 C59 118.8(4) . . ?
C59 C58 H58 120.6 . . ?
C58 C59 C60 133.5(4) . . ?
C58 C59 C66 118.7(4) . . ?
C66 C59 C60 106.9(3) . . ?
C61 C60 C59 135.4(4) . . ?
C61 C60 C65 118.0(4) . . ?
C65 C60 C59 106.0(4) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.5(4) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C1 124.2(4) . . ?
C64 C63 C1 114.7(4) . . ?
C64 C63 C62 120.4(4) . . ?
C63 C64 H64 120.8 . . ?
C63 C64 C65 118.4(4) . . ?
C65 C64 H64 120.8 . . ?
N11 C65 C60 109.6(4) . . ?
N11 C65 C64 127.8(4) . . ?
C64 C65 C60 121.8(4) . . ?
N11 C66 C59 109.4(4) . . ?
N11 C66 C67 127.3(4) . . ?
C67 C66 C59 122.9(4) . . ?
C56 C67 C66 117.4(4) . . ?
C56 C67 H67 121.3 . . ?
C66 C67 H67 121.3 . . ?
N7 C68 C47 119.1(3) . . ?
N7 C68 C69 108.4(3) . . ?
C47 C68 C69 131.7(3) . . ?
C68 C69 C72 128.7(3) . . ?
C70 C69 C68 106.7(3) . . ?
C70 C69 C72 124.5(3) . . ?
C69 C70 C71 107.5(3) . . ?
C69 C70 C74 126.4(4) . . ?
C71 C70 C74 126.0(4) . . ?
N7 C71 C70 109.6(3) . . ?
N7 C71 C76 124.9(3) . . ?
C70 C71 C76 125.4(3) . . ?
C69 C72 H72A 109.0 . . ?
C69 C72 H72B 109.0 . . ?
C69 C72 C73 113.1(3) . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
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 . . ?
C70 C74 H74A 108.9 . . ?
C70 C74 H74B 108.9 . . ?
C70 C74 C75 113.3(4) . . ?
H74A C74 H74B 107.7 . . ?
C75 C74 H74A 108.9 . . ?
C75 C74 H74B 108.9 . . ?
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 . . ?
C77 C76 C71 119.9(3) . . ?
C87 C76 C71 120.1(3) . . ?
C87 C76 C77 119.6(3) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 121.5(4) . . ?
C78 C77 H77 119.2 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C79 119.3(4) . . ?
C79 C78 H78 120.4 . . ?
C78 C79 C80 135.1(4) . . ?
C78 C79 C86 118.7(4) . . ?
C86 C79 C80 106.3(4) . . ?
C81 C80 C79 135.2(4) . . ?
C85 C80 C79 106.1(3) . . ?
C85 C80 C81 118.8(4) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 C80 119.1(5) . . ?
C82 C81 H81 120.4 . . ?
C81 C82 H82 119.1 . . ?
C81 C82 C83 121.8(5) . . ?
C83 C82 H82 119.1 . . ?
C82 C83 C88 120.9(4) . . ?
C84 C83 C82 119.8(4) . . ?
C84 C83 C88 119.3(5) . . ?
C83 C84 H84 120.7 . . ?
C83 C84 C85 118.5(4) . . ?
C85 C84 H84 120.7 . . ?
N8 C85 C80 110.0(3) . . ?
N8 C85 C84 128.0(4) . . ?
C84 C85 C80 122.0(4) . . ?
N8 C86 C79 109.5(3) . . ?
N8 C86 C87 128.4(4) . . ?
C87 C86 C79 122.1(4) . . ?
C76 C87 C86 118.7(4) . . ?
C76 C87 H87 120.6 . . ?
C86 C87 H87 120.6 . . ?
N9 C88 C83 119.6(4) . . ?
N9 C88 C89 109.3(4) . . ?
C89 C88 C83 131.1(5) . . ?
C88 C89 C92 129.3(5) . . ?
C90 C89 C88 106.3(5) . . ?
C90 C89 C92 124.1(5) . . ?
C89 C90 C91 108.0(5) . . ?
C89 C90 C94 129.2(6) . . ?
C91 C90 C94 122.2(6) . . ?
N9 C91 C90 105.4(5) . . ?
N9 C91 C96 123.5(5) . . ?
C96 C91 C90 131.0(5) . . ?
C89 C92 H92A 109.3 . . ?
C89 C92 H92B 109.3 . . ?
H92A C92 H92B 107.9 . . ?
C93 C92 C89 111.7(6) . . ?
C93 C92 H92A 109.3 . . ?
C93 C92 H92B 109.3 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94A 109.0 . . ?
C90 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C95 C94 C90 113.1(6) . . ?
C95 C94 H94A 109.0 . . ?
C95 C94 H94B 109.0 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 H96 115.9 . . ?
C97 C96 C91 128.1(5) . . ?
C97 C96 H96 115.9 . . ?
N10 C97 C98 109.8(4) . . ?
C96 C97 N10 120.9(5) . . ?
C96 C97 C98 129.3(5) . . ?
C97 C98 C101 124.5(5) . . ?
C99 C98 C97 106.4(4) . . ?
C99 C98 C101 129.0(5) . . ?
C98 C99 C100 105.1(4) . . ?
C98 C99 C103 129.7(5) . . ?
C100 C99 C103 125.0(4) . . ?
N10 C100 C9 119.8(4) . . ?
N10 C100 C99 113.6(4) . . ?
C99 C100 C9 126.6(4) . . ?
C98 C101 H10A 109.4 . . ?
C98 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?
C102 C101 C98 111.1(7) . . ?
C102 C101 H10A 109.4 . . ?
C102 C101 H10B 109.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10D 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C99 C103 H10F 108.3 . . ?
C99 C103 H10G 108.3 . . ?
H10F C103 H10G 107.4 . . ?
C104 C103 C99 116.1(7) . . ?
C104 C103 H10F 108.3 . . ?
C104 C103 H10G 108.3 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10I 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
F1 B1 N1 108.4(4) . . ?
F1 B1 N2 108.6(4) . . ?
F2 B1 F1 110.7(4) . . ?
F2 B1 N1 111.9(4) . . ?
F2 B1 N2 109.8(4) . . ?
N2 B1 N1 107.3(3) . . ?
F3 B2 N6 109.7(3) . . ?
F3 B2 N7 109.6(3) . . ?
F4 B2 F3 110.1(3) . . ?
F4 B2 N6 109.9(3) . . ?
F4 B2 N7 109.4(3) . . ?
N7 B2 N6 108.0(3) . . ?
C106 O1 H1 109.5 . . ?
C107 O2 H2 109.0 . . ?
O1 C106 H10K 109.5 . . ?
O1 C106 H10L 109.5 . . ?
O1 C106 H10M 109.5 . . ?
H10K C106 H10L 109.5 . . ?
H10K C106 H10M 109.5 . . ?
H10L C106 H10M 109.5 . . ?
O2 C107 H10N 109.5 . . ?
O2 C107 H10O 109.5 . . ?
O2 C107 H10P 109.5 . . ?
H10N C107 H10O 109.5 . . ?
H10N C107 H10P 109.5 . . ?
H10O C107 H10P 109.5 . . ?
C108 O3 H3A 110.5 . . ?
O3 C108 H10Q 109.5 . . ?
O3 C108 H10R 109.5 . . ?
O3 C108 H10S 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
H10Q C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C109 O4 H4 109.5 . . ?
O4 C109 H10T 109.5 . . ?
O4 C109 H10U 109.5 . . ?
O4 C109 H10V 109.5 . . ?
H10T C109 H10U 109.5 . . ?
H10T C109 H10V 109.5 . . ?
H10U C109 H10V 109.5 . . ?
C110 O5 H5C 109.5 . . ?
O5 C110 H11A 109.5 . . ?
O5 C110 H11B 109.5 . . ?
O5 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O3 0.88 2.05 2.878(5) 156.1 . yes
N5 H5 N4 0.88 2.10 2.688(4) 123.7 . yes
N8 H8 O1 0.88 2.02 2.723(5) 135.9 . yes
N10 H10 N9 0.88 2.25 2.820(6) 121.9 . yes
N11 H11 O4 0.88 1.95 2.807(7) 164.3 . yes
O1 H1 O2 0.84 1.83 2.671(6) 175.9 . yes
O2 H2 F3 0.83 2.06 2.739(5) 137.6 . yes
O5 H5C O4 0.84 1.96 2.759(10) 159.4 2_564 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C2 C5 -177.1(5) . . . . ?
N1 C1 C63 C62 70.5(6) . . . . ?
N1 C1 C63 C64 -99.6(5) . . . . ?
N1 C4 C9 C10 -1.8(7) . . . . ?
N1 C4 C9 C100 170.8(4) . . . . ?
N2 C10 C11 C12 1.6(5) . . . . ?
N2 C10 C11 C14 178.8(4) . . . . ?
N2 C13 C18 C19 -71.5(6) . . . . ?
N2 C13 C18 C29 113.1(5) . . . . ?
N3 C28 C29 C18 177.3(4) . . . . ?
N4 C30 C31 C32 -0.6(4) . . . . ?
N4 C30 C31 C34 178.9(4) . . . . ?
N4 C33 C38 C39 -4.5(6) . . . . ?
N5 C39 C40 C41 0.8(4) . . . . ?
N5 C39 C40 C43 -175.0(4) . . . . ?
N5 C42 C47 C48 -96.6(4) . . . . ?
N5 C42 C47 C68 77.8(4) . . . . ?
N6 C48 C49 C50 -2.0(4) . . . . ?
N6 C48 C49 C52 179.4(3) . . . . ?
N6 C51 C56 C57 -122.8(4) . . . . ?
N6 C51 C56 C67 47.2(6) . . . . ?
N7 C68 C69 C70 -1.2(4) . . . . ?
N7 C68 C69 C72 175.6(3) . . . . ?
N7 C71 C76 C77 -111.4(5) . . . . ?
N7 C71 C76 C87 75.9(5) . . . . ?
N8 C86 C87 C76 -178.4(4) . . . . ?
N9 C88 C89 C90 0.1(7) . . . . ?
N9 C88 C89 C92 173.1(6) . . . . ?
N9 C91 C96 C97 -3.2(15) . . . . ?
N10 C97 C98 C99 -4.3(8) . . . . ?
N10 C97 C98 C101 179.1(6) . . . . ?
N11 C66 C67 C56 170.7(4) . . . . ?
C1 N1 C4 C3 3.2(5) . . . . ?
C1 N1 C4 C9 -166.1(4) . . . . ?
C1 N1 B1 F1 -83.8(5) . . . . ?
C1 N1 B1 F2 38.6(6) . . . . ?
C1 N1 B1 N2 159.1(4) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C1 C2 C3 C7 179.8(5) . . . . ?
C1 C2 C5 C6 73.7(8) . . . . ?
C1 C63 C64 C65 164.3(4) . . . . ?
C2 C1 C63 C62 -124.8(5) . . . . ?
C2 C1 C63 C64 65.1(6) . . . . ?
C2 C3 C4 N1 -2.9(5) . . . . ?
C2 C3 C4 C9 164.6(5) . . . . ?
C2 C3 C7 C8 -77.5(7) . . . . ?
C3 C2 C5 C6 -103.4(7) . . . . ?
C3 C4 C9 C10 -167.9(5) . . . . ?
C3 C4 C9 C100 4.7(8) . . . . ?
C4 N1 C1 C2 -2.3(5) . . . . ?
C4 N1 C1 C63 164.5(4) . . . . ?
C4 N1 B1 F1 91.7(4) . . . . ?
C4 N1 B1 F2 -145.9(4) . . . . ?
C4 N1 B1 N2 -25.4(6) . . . . ?
C4 C3 C7 C8 100.5(7) . . . . ?
C4 C9 C10 N2 -2.4(7) . . . . ?
C4 C9 C10 C11 171.6(5) . . . . ?
C4 C9 C100 N10 -91.2(6) . . . . ?
C4 C9 C100 C99 89.6(7) . . . . ?
C5 C2 C3 C4 179.0(5) . . . . ?
C5 C2 C3 C7 -2.7(9) . . . . ?
C7 C3 C4 N1 178.8(5) . . . . ?
C7 C3 C4 C9 -13.7(9) . . . . ?
C9 C10 C11 C12 -173.1(5) . . . . ?
C9 C10 C11 C14 4.1(8) . . . . ?
C10 N2 C13 C12 1.2(5) . . . . ?
C10 N2 C13 C18 -176.4(4) . . . . ?
C10 N2 B1 F1 -95.9(5) . . . . ?
C10 N2 B1 F2 143.0(4) . . . . ?
C10 N2 B1 N1 21.2(6) . . . . ?
C10 C9 C100 N10 81.7(7) . . . . ?
C10 C9 C100 C99 -97.6(6) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C10 C11 C12 C16 -176.5(4) . . . . ?
C10 C11 C14 C15 -100.0(6) . . . . ?
C11 C12 C13 N2 -0.2(5) . . . . ?
C11 C12 C13 C18 177.5(4) . . . . ?
C11 C12 C16 C17 93.4(6) . . . . ?
C12 C11 C14 C15 76.7(6) . . . . ?
C12 C13 C18 C19 111.3(5) . . . . ?
C12 C13 C18 C29 -64.2(6) . . . . ?
C13 N2 C10 C9 173.7(4) . . . . ?
C13 N2 C10 C11 -1.7(5) . . . . ?
C13 N2 B1 F1 80.7(5) . . . . ?
C13 N2 B1 F2 -40.5(6) . . . . ?
C13 N2 B1 N1 -162.3(4) . . . . ?
C13 C12 C16 C17 -81.4(6) . . . . ?
C13 C18 C19 C20 -174.0(4) . . . . ?
C13 C18 C29 C28 176.4(3) . . . . ?
C14 C11 C12 C13 -178.2(4) . . . . ?
C14 C11 C12 C16 6.2(7) . . . . ?
C16 C12 C13 N2 175.5(4) . . . . ?
C16 C12 C13 C18 -6.9(7) . . . . ?
C18 C19 C20 C21 -1.7(6) . . . . ?
C19 C18 C29 C28 0.9(6) . . . . ?
C19 C20 C21 C22 -178.6(4) . . . . ?
C19 C20 C21 C28 -0.2(6) . . . . ?
C20 C21 C22 C23 -4.1(8) . . . . ?
C20 C21 C22 C27 176.5(4) . . . . ?
C20 C21 C28 N3 -177.6(3) . . . . ?
C20 C21 C28 C29 2.5(6) . . . . ?
C21 C22 C23 C24 178.9(4) . . . . ?
C21 C22 C27 N3 2.2(4) . . . . ?
C21 C22 C27 C26 -178.1(3) . . . . ?
C21 C28 C29 C18 -2.9(6) . . . . ?
C22 C21 C28 N3 1.2(4) . . . . ?
C22 C21 C28 C29 -178.7(3) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C23 C22 C27 N3 -177.3(3) . . . . ?
C23 C22 C27 C26 2.5(5) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C23 C24 C25 C30 -176.7(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C24 C25 C30 N4 145.9(4) . . . . ?
C24 C25 C30 C31 -33.9(6) . . . . ?
C25 C26 C27 N3 178.3(4) . . . . ?
C25 C26 C27 C22 -1.4(5) . . . . ?
C25 C30 C31 C32 179.3(4) . . . . ?
C25 C30 C31 C34 -1.2(7) . . . . ?
C26 C25 C30 N4 -31.7(5) . . . . ?
C26 C25 C30 C31 148.4(4) . . . . ?
C27 N3 C28 C21 0.2(4) . . . . ?
C27 N3 C28 C29 -180.0(4) . . . . ?
C27 C22 C23 C24 -1.8(5) . . . . ?
C28 N3 C27 C22 -1.5(4) . . . . ?
C28 N3 C27 C26 178.8(4) . . . . ?
C28 C21 C22 C23 177.3(4) . . . . ?
C28 C21 C22 C27 -2.1(4) . . . . ?
C29 C18 C19 C20 1.3(6) . . . . ?
C30 N4 C33 C32 -1.2(4) . . . . ?
C30 N4 C33 C38 174.5(4) . . . . ?
C30 C25 C26 C27 177.4(3) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C30 C31 C32 C36 -179.7(4) . . . . ?
C30 C31 C34 C35 98.5(5) . . . . ?
C31 C32 C33 N4 0.8(4) . . . . ?
C31 C32 C33 C38 -174.5(4) . . . . ?
C31 C32 C36 C37 -99.6(5) . . . . ?
C32 C31 C34 C35 -82.1(5) . . . . ?
C32 C33 C38 C39 170.2(4) . . . . ?
C33 N4 C30 C25 -178.8(3) . . . . ?
C33 N4 C30 C31 1.1(4) . . . . ?
C33 C32 C36 C37 80.9(5) . . . . ?
C33 C38 C39 N5 0.0(6) . . . . ?
C33 C38 C39 C40 -178.7(4) . . . . ?
C34 C31 C32 C33 -179.7(4) . . . . ?
C34 C31 C32 C36 0.8(7) . . . . ?
C36 C32 C33 N4 -179.6(4) . . . . ?
C36 C32 C33 C38 5.1(7) . . . . ?
C38 C39 C40 C41 179.7(4) . . . . ?
C38 C39 C40 C43 3.9(7) . . . . ?
C39 N5 C42 C41 0.0(4) . . . . ?
C39 N5 C42 C47 179.6(3) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C39 C40 C41 C45 176.7(4) . . . . ?
C39 C40 C43 C44 89.1(5) . . . . ?
C40 C41 C42 N5 0.5(4) . . . . ?
C40 C41 C42 C47 -179.0(4) . . . . ?
C40 C41 C45 C46 -88.4(5) . . . . ?
C41 C40 C43 C44 -85.9(5) . . . . ?
C41 C42 C47 C48 82.9(5) . . . . ?
C41 C42 C47 C68 -102.7(4) . . . . ?
C42 N5 C39 C38 -179.5(3) . . . . ?
C42 N5 C39 C40 -0.5(4) . . . . ?
C42 C41 C45 C46 88.6(5) . . . . ?
C42 C47 C48 N6 162.8(3) . . . . ?
C42 C47 C48 C49 -8.4(6) . . . . ?
C42 C47 C68 N7 -175.0(3) . . . . ?
C42 C47 C68 C69 16.5(5) . . . . ?
C43 C40 C41 C42 175.0(4) . . . . ?
C43 C40 C41 C45 -7.5(7) . . . . ?
C45 C41 C42 N5 -177.1(4) . . . . ?
C45 C41 C42 C47 3.4(6) . . . . ?
C47 C48 C49 C50 170.0(4) . . . . ?
C47 C48 C49 C52 -8.6(6) . . . . ?
C47 C68 C69 C70 168.2(4) . . . . ?
C47 C68 C69 C72 -15.0(6) . . . . ?
C48 N6 C51 C50 -5.9(4) . . . . ?
C48 N6 C51 C56 161.0(3) . . . . ?
C48 N6 B2 F3 -121.6(4) . . . . ?
C48 N6 B2 F4 117.1(4) . . . . ?
C48 N6 B2 N7 -2.3(5) . . . . ?
C48 C47 C68 N7 -0.8(5) . . . . ?
C48 C47 C68 C69 -169.3(3) . . . . ?
C48 C49 C50 C51 -1.5(4) . . . . ?
C48 C49 C50 C54 173.1(4) . . . . ?
C48 C49 C52 C53 92.8(5) . . . . ?
C49 C50 C51 N6 4.7(4) . . . . ?
C49 C50 C51 C56 -162.0(3) . . . . ?
C49 C50 C54 C55 -84.7(6) . . . . ?
C50 C49 C52 C53 -85.6(5) . . . . ?
C50 C51 C56 C57 42.0(5) . . . . ?
C50 C51 C56 C67 -148.0(4) . . . . ?
C51 N6 C48 C47 -168.2(3) . . . . ?
C51 N6 C48 C49 4.9(4) . . . . ?
C51 N6 B2 F3 59.4(5) . . . . ?
C51 N6 B2 F4 -61.9(5) . . . . ?
C51 N6 B2 N7 178.7(3) . . . . ?
C51 C50 C54 C55 89.0(5) . . . . ?
C51 C56 C57 C58 165.5(4) . . . . ?
C51 C56 C67 C66 -164.8(3) . . . . ?
C52 C49 C50 C51 177.2(3) . . . . ?
C52 C49 C50 C54 -8.2(6) . . . . ?
C54 C50 C51 N6 -169.9(4) . . . . ?
C54 C50 C51 C56 23.3(6) . . . . ?
C56 C57 C58 C59 0.2(6) . . . . ?
C57 C56 C67 C66 4.8(5) . . . . ?
C57 C58 C59 C60 -163.4(4) . . . . ?
C57 C58 C59 C66 4.2(6) . . . . ?
C58 C59 C60 C61 0.6(8) . . . . ?
C58 C59 C60 C65 171.0(4) . . . . ?
C58 C59 C66 N11 -176.7(3) . . . . ?
C58 C59 C66 C67 -4.3(6) . . . . ?
C59 C60 C61 C62 163.5(4) . . . . ?
C59 C60 C65 N11 2.2(4) . . . . ?
C59 C60 C65 C64 -167.9(4) . . . . ?
C59 C66 C67 C56 -0.2(6) . . . . ?
C60 C59 C66 N11 -6.0(4) . . . . ?
C60 C59 C66 C67 166.3(4) . . . . ?
C60 C61 C62 C63 1.5(6) . . . . ?
C61 C60 C65 N11 174.5(3) . . . . ?
C61 C60 C65 C64 4.5(6) . . . . ?
C61 C62 C63 C1 -164.7(4) . . . . ?
C61 C62 C63 C64 4.9(6) . . . . ?
C62 C63 C64 C65 -6.3(6) . . . . ?
C63 C1 C2 C3 -165.7(4) . . . . ?
C63 C1 C2 C5 16.7(8) . . . . ?
C63 C64 C65 N11 -166.5(4) . . . . ?
C63 C64 C65 C60 1.6(6) . . . . ?
C65 N11 C66 C59 7.4(4) . . . . ?
C65 N11 C66 C67 -164.5(4) . . . . ?
C65 C60 C61 C62 -6.0(6) . . . . ?
C66 N11 C65 C60 -5.9(5) . . . . ?
C66 N11 C65 C64 163.3(4) . . . . ?
C66 C59 C60 C61 -168.0(4) . . . . ?
C66 C59 C60 C65 2.3(4) . . . . ?
C67 C56 C57 C58 -4.9(6) . . . . ?
C68 N7 C71 C70 -0.3(4) . . . . ?
C68 N7 C71 C76 -178.4(3) . . . . ?
C68 N7 B2 F3 109.3(4) . . . . ?
C68 N7 B2 F4 -129.9(3) . . . . ?
C68 N7 B2 N6 -10.2(5) . . . . ?
C68 C47 C48 N6 -11.3(5) . . . . ?
C68 C47 C48 C49 177.5(3) . . . . ?
C68 C69 C70 C71 1.0(4) . . . . ?
C68 C69 C70 C74 -176.9(4) . . . . ?
C68 C69 C72 C73 -90.2(5) . . . . ?
C69 C70 C71 N7 -0.4(4) . . . . ?
C69 C70 C71 C76 177.6(3) . . . . ?
C69 C70 C74 C75 82.0(5) . . . . ?
C70 C69 C72 C73 86.1(5) . . . . ?
C70 C71 C76 C77 70.9(5) . . . . ?
C70 C71 C76 C87 -101.9(5) . . . . ?
C71 N7 C68 C47 -170.0(3) . . . . ?
C71 N7 C68 C69 0.9(4) . . . . ?
C71 N7 B2 F3 -68.0(5) . . . . ?
C71 N7 B2 F4 52.9(5) . . . . ?
C71 N7 B2 N6 172.5(3) . . . . ?
C71 C70 C74 C75 -95.5(5) . . . . ?
C71 C76 C77 C78 -173.9(4) . . . . ?
C71 C76 C87 C86 172.2(3) . . . . ?
C72 C69 C70 C71 -176.0(3) . . . . ?
C72 C69 C70 C74 6.1(6) . . . . ?
C74 C70 C71 N7 177.5(3) . . . . ?
C74 C70 C71 C76 -4.5(6) . . . . ?
C76 C77 C78 C79 2.2(7) . . . . ?
C77 C76 C87 C86 -0.6(6) . . . . ?
C77 C78 C79 C80 179.6(5) . . . . ?
C77 C78 C79 C86 -1.5(7) . . . . ?
C78 C79 C80 C81 -0.7(9) . . . . ?
C78 C79 C80 C85 179.9(5) . . . . ?
C78 C79 C86 N8 179.5(4) . . . . ?
C78 C79 C86 C87 -0.2(6) . . . . ?
C79 C80 C81 C82 -179.1(5) . . . . ?
C79 C80 C85 N8 -0.1(5) . . . . ?
C79 C80 C85 C84 179.1(4) . . . . ?
C79 C86 C87 C76 1.2(6) . . . . ?
C80 C79 C86 N8 -1.3(5) . . . . ?
C80 C79 C86 C87 179.0(4) . . . . ?
C80 C81 C82 C83 -0.1(9) . . . . ?
C81 C80 C85 N8 -179.7(4) . . . . ?
C81 C80 C85 C84 -0.4(7) . . . . ?
C81 C82 C83 C84 0.1(9) . . . . ?
C81 C82 C83 C88 -180.0(5) . . . . ?
C82 C83 C84 C85 -0.3(7) . . . . ?
C82 C83 C88 N9 158.6(6) . . . . ?
C82 C83 C88 C89 -21.8(10) . . . . ?
C83 C84 C85 N8 179.6(4) . . . . ?
C83 C84 C85 C80 0.4(6) . . . . ?
C83 C88 C89 C90 -179.6(6) . . . . ?
C83 C88 C89 C92 -6.6(11) . . . . ?
C84 C83 C88 N9 -21.5(8) . . . . ?
C84 C83 C88 C89 158.1(6) . . . . ?
C85 N8 C86 C79 1.2(5) . . . . ?
C85 N8 C86 C87 -179.1(4) . . . . ?
C85 C80 C81 C82 0.2(8) . . . . ?
C86 N8 C85 C80 -0.7(5) . . . . ?
C86 N8 C85 C84 -179.9(4) . . . . ?
C86 C79 C80 C81 -179.7(5) . . . . ?
C86 C79 C80 C85 0.9(5) . . . . ?
C87 C76 C77 C78 -1.1(7) . . . . ?
C88 N9 C91 C90 6.8(8) . . . . ?
C88 N9 C91 C96 -177.4(8) . . . . ?
C88 C83 C84 C85 179.8(4) . . . . ?
C88 C89 C90 C91 4.0(7) . . . . ?
C88 C89 C90 C94 175.7(6) . . . . ?
C88 C89 C92 C93 -65.3(8) . . . . ?
C89 C90 C91 N9 -6.6(8) . . . . ?
C89 C90 C91 C96 178.0(9) . . . . ?
C89 C90 C94 C95 -87.8(9) . . . . ?
C90 C89 C92 C93 106.6(7) . . . . ?
C90 C91 C96 C97 171.5(8) . . . . ?
C91 N9 C88 C83 175.2(6) . . . . ?
C91 N9 C88 C89 -4.5(8) . . . . ?
C91 C90 C94 C95 82.8(9) . . . . ?
C91 C96 C97 N10 -1.4(14) . . . . ?
C91 C96 C97 C98 176.0(8) . . . . ?
C92 C89 C90 C91 -169.4(6) . . . . ?
C92 C89 C90 C94 2.2(10) . . . . ?
C94 C90 C91 N9 -179.0(6) . . . . ?
C94 C90 C91 C96 5.7(13) . . . . ?
C96 C97 C98 C99 178.1(8) . . . . ?
C96 C97 C98 C101 1.5(13) . . . . ?
C97 N10 C100 C9 -177.8(5) . . . . ?
C97 N10 C100 C99 1.5(7) . . . . ?
C97 C98 C99 C100 4.8(8) . . . . ?
C97 C98 C99 C103 179.5(7) . . . . ?
C97 C98 C101 C102 65.8(9) . . . . ?
C98 C99 C100 N10 -4.3(8) . . . . ?
C98 C99 C100 C9 175.0(6) . . . . ?
C98 C99 C103 C104 -99.3(10) . . . . ?
C99 C98 C101 C102 -110.0(9) . . . . ?
C100 N10 C97 C96 179.4(7) . . . . ?
C100 N10 C97 C98 1.6(7) . . . . ?
C100 C9 C10 N2 -175.2(4) . . . . ?
C100 C9 C10 C11 -1.1(7) . . . . ?
C100 C99 C103 C104 74.5(10) . . . . ?
C101 C98 C99 C100 -178.8(7) . . . . ?
C101 C98 C99 C103 -4.1(14) . . . . ?
C103 C99 C100 N10 -179.3(7) . . . . ?
C103 C99 C100 C9 -0.1(11) . . . . ?
B1 N1 C1 C2 173.7(4) . . . . ?
B1 N1 C1 C63 -19.5(7) . . . . ?
B1 N1 C4 C3 -173.1(4) . . . . ?
B1 N1 C4 C9 17.6(6) . . . . ?
B1 N2 C10 C9 -9.2(6) . . . . ?
B1 N2 C10 C11 175.4(4) . . . . ?
B1 N2 C13 C12 -175.7(4) . . . . ?
B1 N2 C13 C18 6.7(7) . . . . ?
B2 N6 C48 C47 12.6(5) . . . . ?
B2 N6 C48 C49 -174.3(3) . . . . ?
B2 N6 C51 C50 173.2(3) . . . . ?
B2 N6 C51 C56 -19.9(6) . . . . ?
B2 N7 C68 C47 12.3(5) . . . . ?
B2 N7 C68 C69 -176.8(3) . . . . ?
B2 N7 C71 C70 177.3(3) . . . . ?
B2 N7 C71 C76 -0.7(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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2150676'
loop_
_audit_author_name
_audit_author_address
'weinan zhou'
;ShangHai University
China
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H104 B3 F6 N11'
_chemical_formula_sum            'C104 H104 B3 F6 N11'
_chemical_formula_weight         1654.41
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9759(5)
_cell_length_b                   17.3000(6)
_cell_length_c                   23.1532(8)
_cell_angle_alpha                82.590(2)
_cell_angle_beta                 81.602(2)
_cell_angle_gamma                76.517(2)
_cell_volume                     4975.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.920
_cell_measurement_theta_min      1.938
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            129483
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.920
_diffrn_reflns_theta_max         66.920
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10404
_reflns_number_total             17661
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         17661
_refine_ls_number_restraints     1003
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1532P)²+1.3821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2400
_refine_ls_wR_factor_ref         0.2826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1-B1 \\sim F1A-B1
 with sigma of 0.02
 F2-B1 \\sim F2A-B1
 with sigma of 0.02
 F2A-B1 \\sim F2-B1 \\sim F1A-B1 \\sim F1-B1
 with sigma of 0.02
 C60-C61 \\sim C60-C61A
 with sigma of 0.02
 C61A-C60 \\sim C61-C60
 with sigma of 0.02
 C2-C10 \\sim C2-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C2-C11 \\sim C2-C11A
 with sigma of 0.04
 C2-C10 \\sim C2-C10A \\sim C11A-C10A \\sim C11-C10
 with sigma of 0.02
3. Rigid bond restraints
 C60, C53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F2, B1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C60, C61
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 B1, F1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
F1 \\sim F1A \\sim F2 \\sim F2A \\sim B1: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C60 \\sim C61A \\sim C61: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C2 \\sim C10 \\sim C10A \\sim C11A \\sim C11: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004
Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of
0.0002 and sigma for terminal atoms of 0.0004
Uanis(C11) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of
0.0002 and sigma for terminal atoms of 0.0004
5. Others
 Sof(F2A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=FVAR(1)
 Sof(H60C)=Sof(H60D)=Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=1-FVAR(2)
 Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(2)
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(3)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C39(H39A,
 H39B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B), C56(H56A,H56B),
 C58(H58A,H58B), C60(H60A,H60B), C60(H60C,H60D), C62(H62A,H62B), C85(H85A,H85B),
  C87(H87A,H87B), C89(H89A,H89B), C91(H91A,H91B), C10A(H10C,H10D)
6.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N8(H8), N10(H10), N11(H11), C19(H19), C20(H20), C23(H23), C24(H24),
 C26(H26), C29(H29), C51(H51), C65(H65), C68(H68), C70(H70), C71(H71), C74(H74),
  C75(H75), C80(H80), C94(H94), C97(H97), C99(H99), C100(H100), C103(H103),
 C104(H104)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,
 H46B,H46C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C),
 C63(H63A,H63B,H63C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C90(H90A,H90B,
 H90C), C92(H92A,H92B,H92C), C61A(H61D,H61E,H61F), C11A(H11D,H11E,H11F)
;
_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
F1 F 0.7872(3) 0.1660(3) 0.72667(18) 0.0671(8) Uani 0.619(5) 1 d D U P A 1
F2 F 0.7090(4) 0.2900(3) 0.74936(18) 0.0621(7) Uani 0.619(5) 1 d D U P A 1
F3 F 0.26339(19) 0.27988(13) 0.79214(10) 0.0664(6) Uani 1 1 d . U . . .
F4 F 0.38246(17) 0.27406(12) 0.85679(11) 0.0640(6) Uani 1 1 d . U . . .
F5 F 0.67463(19) 0.70781(15) 0.82965(11) 0.0737(6) Uani 1 1 d . U . . .
F6 F 0.68872(19) 0.61657(13) 0.76517(13) 0.0770(7) Uani 1 1 d . U . . .
N1 N 0.5999(2) 0.21298(17) 0.71705(14) 0.0541(7) Uani 1 1 d . U . . .
N2 N 0.6634(2) 0.18009(16) 0.81525(14) 0.0515(7) Uani 1 1 d . U . . .
N3 N 0.3239(2) 0.15453(17) 0.84678(14) 0.0528(7) Uani 1 1 d . U . . .
N4 N 0.2007(2) 0.26716(17) 0.89586(14) 0.0517(7) Uani 1 1 d . U . . .
N5 N 0.3182(3) 0.53594(19) 0.78837(15) 0.0606(8) Uani 1 1 d . U . . .
H5 H 0.314202 0.521480 0.753831 0.073 Uiso 1 1 calc R . . . .
N6 N 0.6177(2) 0.75354(18) 0.73407(15) 0.0565(8) Uani 1 1 d . U . . .
N7 N 0.8118(2) 0.70621(17) 0.74793(14) 0.0546(8) Uani 1 1 d . U . . .
N8 N 0.8250(3) 0.83049(19) 0.57332(16) 0.0632(9) Uani 1 1 d . U . . .
H8 H 0.834524 0.779598 0.568417 0.076 Uiso 1 1 calc R . . . .
N9 N 0.8782(3) 0.7351(2) 0.48367(16) 0.0660(9) Uani 1 1 d . U . . .
N10 N 0.6956(3) 0.4991(2) 0.58521(19) 0.0848(12) Uani 1 1 d . U . . .
H10 H 0.653603 0.532821 0.608480 0.102 Uiso 1 1 calc R . . . .
N11 N 0.7934(3) 0.43465(17) 0.88754(14) 0.0546(7) Uani 1 1 d . U . . .
H11 H 0.740031 0.455248 0.913033 0.065 Uiso 1 1 calc R . . . .
C1 C 0.5885(3) 0.2440(2) 0.66072(17) 0.0596(10) Uani 1 1 d . U . . .
C2 C 0.4978(4) 0.2268(3) 0.6440(2) 0.0764(10) Uani 1 1 d D U . . .
C3 C 0.4505(4) 0.1841(2) 0.69182(19) 0.0651(10) Uani 1 1 d . U . . .
C4 C 0.5157(3) 0.1750(2) 0.73756(17) 0.0547(9) Uani 1 1 d . U . . .
C5 C 0.5063(3) 0.1413(2) 0.79566(17) 0.0533(9) Uani 1 1 d . U . . .
C6 C 0.5784(3) 0.1421(2) 0.83460(17) 0.0526(9) Uani 1 1 d . U . . .
C7 C 0.5817(3) 0.1158(2) 0.89519(18) 0.0561(9) Uani 1 1 d . U . . .
C8 C 0.6687(3) 0.1379(2) 0.91175(17) 0.0551(9) Uani 1 1 d . U . . .
C9 C 0.7147(3) 0.1794(2) 0.86223(17) 0.0537(9) Uani 1 1 d . U . . .
C10 C 0.4613(7) 0.2534(5) 0.5833(3) 0.0812(12) Uani 0.745(12) 1 d D U P B 1
H10A H 0.425438 0.213995 0.571894 0.097 Uiso 0.745(12) 1 calc R . P B 1
H10B H 0.523275 0.258095 0.553637 0.097 Uiso 0.745(12) 1 calc R . P B 1
C11 C 0.3818(7) 0.3363(5) 0.5873(4) 0.0935(15) Uani 0.745(12) 1 d D U P B 1
H11A H 0.362789 0.358255 0.548099 0.140 Uiso 0.745(12) 1 calc GR . P B 1
H11B H 0.415670 0.373019 0.602830 0.140 Uiso 0.745(12) 1 calc GR . P B 1
H11C H 0.317196 0.329731 0.613387 0.140 Uiso 0.745(12) 1 calc GR . P B 1
C12 C 0.3506(4) 0.1541(3) 0.6905(2) 0.0785(13) Uani 1 1 d . U . . .
H12A H 0.298635 0.195619 0.669833 0.094 Uiso 1 1 calc R . . . .
H12B H 0.317458 0.142816 0.731128 0.094 Uiso 1 1 calc R . . . .
C13 C 0.3778(5) 0.0778(4) 0.6591(3) 0.109(2) Uani 1 1 d . U . . .
H13A H 0.414858 0.088213 0.619858 0.163 Uiso 1 1 calc GR . . . .
H13B H 0.311843 0.061230 0.655725 0.163 Uiso 1 1 calc GR . . . .
H13C H 0.423989 0.035304 0.681669 0.163 Uiso 1 1 calc GR . . . .
C14 C 0.5055(3) 0.0763(2) 0.93767(18) 0.0604(10) Uani 1 1 d . U . . .
H14A H 0.546993 0.032777 0.962616 0.072 Uiso 1 1 calc R . . . .
H14B H 0.463661 0.052174 0.915373 0.072 Uiso 1 1 calc R . . . .
C15 C 0.4284(4) 0.1350(3) 0.9772(2) 0.0689(11) Uani 1 1 d . U . . .
H15A H 0.384348 0.176638 0.952880 0.103 Uiso 1 1 calc GR . . . .
H15B H 0.469386 0.159514 0.999096 0.103 Uiso 1 1 calc GR . . . .
H15C H 0.382306 0.106079 1.004758 0.103 Uiso 1 1 calc GR . . . .
C16 C 0.7137(4) 0.1187(2) 0.96931(19) 0.0674(11) Uani 1 1 d . U . . .
H16A H 0.657832 0.105719 1.000557 0.081 Uiso 1 1 calc R . . . .
H16B H 0.735699 0.165994 0.979161 0.081 Uiso 1 1 calc R . . . .
C17 C 0.8099(4) 0.0480(3) 0.9671(2) 0.0861(14) Uani 1 1 d . U . . .
H17A H 0.863784 0.059573 0.934901 0.129 Uiso 1 1 calc GR . . . .
H17B H 0.786988 -0.000050 0.960756 0.129 Uiso 1 1 calc GR . . . .
H17C H 0.840478 0.039191 1.004325 0.129 Uiso 1 1 calc GR . . . .
C18 C 0.7949(3) 0.2286(2) 0.86038(16) 0.0519(8) Uani 1 1 d . U . . .
C19 C 0.8974(3) 0.2117(2) 0.82775(17) 0.0539(9) Uani 1 1 d . U . . .
H19 H 0.923196 0.161298 0.812663 0.065 Uiso 1 1 calc R . . . .
C20 C 0.9601(3) 0.2675(2) 0.81760(17) 0.0543(9) Uani 1 1 d . U . . .
H20 H 1.029687 0.255492 0.796802 0.065 Uiso 1 1 calc R . . . .
C21 C 0.9189(3) 0.3425(2) 0.83864(17) 0.0531(9) Uani 1 1 d . U . . .
C22 C 0.9478(3) 0.4191(2) 0.82454(17) 0.0534(9) Uani 1 1 d . U . . .
C23 C 1.0239(3) 0.4477(2) 0.78335(18) 0.0554(9) Uani 1 1 d . U . . .
H23 H 1.083134 0.411633 0.765399 0.066 Uiso 1 1 calc R . . . .
C24 C 1.0115(3) 0.5285(2) 0.76934(19) 0.0584(10) Uani 1 1 d . U . . .
H24 H 1.062447 0.547801 0.740870 0.070 Uiso 1 1 calc R . . . .
C25 C 0.9247(3) 0.5845(2) 0.79605(18) 0.0543(9) Uani 1 1 d . U . . .
C26 C 0.8536(3) 0.5573(2) 0.84031(18) 0.0553(9) Uani 1 1 d . U . . .
H26 H 0.799075 0.593724 0.861178 0.066 Uiso 1 1 calc R . . . .
C27 C 0.8645(3) 0.4754(2) 0.85331(17) 0.0529(9) Uani 1 1 d . U . . .
C28 C 0.8208(3) 0.3560(2) 0.87468(17) 0.0544(9) Uani 1 1 d . U . . .
C29 C 0.7589(3) 0.2989(2) 0.88681(17) 0.0529(9) Uani 1 1 d . U . . .
H29 H 0.693956 0.307862 0.912417 0.063 Uiso 1 1 calc R . . . .
C30 C 0.9072(3) 0.6663(2) 0.76667(18) 0.0564(9) Uani 1 1 d . U . . .
C31 C 0.9882(3) 0.7075(2) 0.74240(19) 0.0581(9) Uani 1 1 d . U . . .
C32 C 0.9433(3) 0.7693(2) 0.70319(19) 0.0609(10) Uani 1 1 d . U . . .
C33 C 0.8327(3) 0.7684(2) 0.70638(18) 0.0558(9) Uani 1 1 d . U . . .
C34 C 0.7536(3) 0.8133(2) 0.67400(18) 0.0553(9) Uani 1 1 d . U . . .
C35 C 0.6471(3) 0.8053(2) 0.68623(18) 0.0548(9) Uani 1 1 d . U . . .
C36 C 0.5554(3) 0.8384(2) 0.6560(2) 0.0634(10) Uani 1 1 d . U . . .
C37 C 0.4730(3) 0.8041(2) 0.6859(2) 0.0681(11) Uani 1 1 d . U . . .
C38 C 0.5129(3) 0.7540(2) 0.7338(2) 0.0603(10) Uani 1 1 d . U . . .
C39 C 1.0982(3) 0.6920(2) 0.7599(2) 0.0659(11) Uani 1 1 d . U . . .
H39A H 1.150113 0.695054 0.724271 0.079 Uiso 1 1 calc R . . . .
H39B H 1.116040 0.637385 0.780014 0.079 Uiso 1 1 calc R . . . .
C40 C 1.1081(4) 0.7522(3) 0.8006(2) 0.0745(12) Uani 1 1 d . U . . .
H40A H 1.180530 0.739335 0.811867 0.112 Uiso 1 1 calc GR . . . .
H40B H 1.056500 0.749551 0.835831 0.112 Uiso 1 1 calc GR . . . .
H40C H 1.093557 0.806119 0.780206 0.112 Uiso 1 1 calc GR . . . .
C41 C 1.0060(4) 0.8226(3) 0.6632(2) 0.0748(12) Uani 1 1 d . U . . .
H41A H 1.055824 0.838690 0.685493 0.090 Uiso 1 1 calc R . . . .
H41B H 0.956416 0.871588 0.648674 0.090 Uiso 1 1 calc R . . . .
C42 C 1.0699(4) 0.7788(4) 0.6104(3) 0.1020(18) Uani 1 1 d . U . . .
H42A H 1.107655 0.815036 0.584179 0.153 Uiso 1 1 calc GR . . . .
H42B H 1.020676 0.761683 0.588939 0.153 Uiso 1 1 calc GR . . . .
H42C H 1.121687 0.731916 0.624703 0.153 Uiso 1 1 calc GR . . . .
C43 C 0.5466(4) 0.8944(3) 0.6009(2) 0.0746(12) Uani 1 1 d . U . . .
H43A H 0.598295 0.929047 0.598316 0.090 Uiso 1 1 calc R . . . .
H43B H 0.474032 0.929133 0.602810 0.090 Uiso 1 1 calc R . . . .
C44 C 0.5682(5) 0.8498(4) 0.5450(2) 0.0986(17) Uani 1 1 d . U . . .
H44A H 0.560362 0.888727 0.510323 0.148 Uiso 1 1 calc GR . . . .
H44B H 0.517035 0.815536 0.547193 0.148 Uiso 1 1 calc GR . . . .
H44C H 0.640963 0.816860 0.542031 0.148 Uiso 1 1 calc GR . . . .
C45 C 0.3586(4) 0.8202(3) 0.6695(3) 0.0928(18) Uani 1 1 d . U . . .
H45A H 0.358569 0.841018 0.627605 0.111 Uiso 1 1 calc R . . . .
H45B H 0.334007 0.769451 0.674861 0.111 Uiso 1 1 calc R . . . .
C46 C 0.2866(5) 0.8764(4) 0.7045(3) 0.119(2) Uani 1 1 d . U . . .
H46A H 0.215016 0.885980 0.692402 0.179 Uiso 1 1 calc GR . . . .
H46B H 0.310752 0.926729 0.699299 0.179 Uiso 1 1 calc GR . . . .
H46C H 0.284433 0.855090 0.745886 0.179 Uiso 1 1 calc GR . . . .
C47 C 0.7842(3) 0.8648(2) 0.62140(18) 0.0563(9) Uani 1 1 d . U . . .
C48 C 0.7801(3) 0.9493(2) 0.6140(2) 0.0643(10) Uani 1 1 d . U . . .
C49 C 0.8230(3) 0.9653(2) 0.5564(2) 0.0646(10) Uani 1 1 d . U . . .
C50 C 0.8503(3) 0.8911(2) 0.5316(2) 0.0639(10) Uani 1 1 d . U . . .
C51 C 0.8926(4) 0.8743(3) 0.4749(2) 0.0740(12) Uani 1 1 d . U . . .
H51 H 0.913312 0.916964 0.449266 0.089 Uiso 1 1 calc R . . . .
C52 C 0.9083(4) 0.8010(3) 0.4512(2) 0.0703(11) Uani 1 1 d . U . . .
C53 C 0.9491(4) 0.7790(3) 0.3941(2) 0.0792(9) Uani 1 1 d . U . . .
C54 C 0.9417(3) 0.7009(3) 0.39237(19) 0.0691(10) Uani 1 1 d . U . . .
C55 C 0.8973(3) 0.6739(2) 0.44886(19) 0.0623(10) Uani 1 1 d . U . . .
C56 C 0.7319(5) 1.0076(3) 0.6600(2) 0.0820(14) Uani 1 1 d . U . . .
H56A H 0.738476 1.061858 0.642527 0.098 Uiso 1 1 calc R . . . .
H56B H 0.654795 1.008160 0.668928 0.098 Uiso 1 1 calc R . . . .
C57 C 0.7792(6) 0.9911(4) 0.7157(3) 0.118(2) Uani 1 1 d . U . . .
H57A H 0.853435 0.997027 0.708306 0.177 Uiso 1 1 calc GR . . . .
H57B H 0.777219 0.936431 0.732505 0.177 Uiso 1 1 calc GR . . . .
H57C H 0.738463 1.028845 0.743198 0.177 Uiso 1 1 calc GR . . . .
C58 C 0.8316(4) 1.0447(2) 0.5237(2) 0.0723(12) Uani 1 1 d . U . . .
H58A H 0.891357 1.036948 0.491628 0.087 Uiso 1 1 calc R . . . .
H58B H 0.847418 1.079311 0.550649 0.087 Uiso 1 1 calc R . . . .
C59 C 0.7299(5) 1.0854(3) 0.4983(3) 0.0920(16) Uani 1 1 d . U . . .
H59A H 0.716173 1.052575 0.470040 0.138 Uiso 1 1 calc GR . . . .
H59B H 0.737007 1.137786 0.478537 0.138 Uiso 1 1 calc GR . . . .
H59C H 0.670412 1.092189 0.529948 0.138 Uiso 1 1 calc GR . . . .
C60 C 0.9963(4) 0.8311(3) 0.3455(2) 0.0869(9) Uani 1 1 d D U . . .
H60A H 1.040457 0.860223 0.362212 0.104 Uiso 0.714(8) 1 calc R . P C 1
H60B H 1.044320 0.796566 0.317293 0.104 Uiso 0.714(8) 1 calc R . P C 1
H60C H 1.074577 0.815039 0.346151 0.104 Uiso 0.286(8) 1 calc R . P C 2
H60D H 0.982101 0.814449 0.308640 0.104 Uiso 0.286(8) 1 calc R . P C 2
C61 C 0.9203(6) 0.8877(5) 0.3144(3) 0.0881(11) Uani 0.714(8) 1 d D U P C 1
H61A H 0.882692 0.859609 0.293186 0.132 Uiso 0.714(8) 1 calc GR . P C 1
H61B H 0.957105 0.922907 0.286489 0.132 Uiso 0.714(8) 1 calc GR . P C 1
H61C H 0.868859 0.919676 0.342260 0.132 Uiso 0.714(8) 1 calc GR . P C 1
C62 C 0.9707(4) 0.6568(3) 0.3388(2) 0.0729(12) Uani 1 1 d . U . . .
H62A H 0.949942 0.694436 0.304325 0.088 Uiso 1 1 calc R . . . .
H62B H 0.929023 0.614776 0.342852 0.088 Uiso 1 1 calc R . . . .
C63 C 1.0898(4) 0.6179(3) 0.3274(2) 0.0765(12) Uani 1 1 d . U . . .
H63A H 1.103215 0.590839 0.291541 0.115 Uiso 1 1 calc GR . . . .
H63B H 1.110485 0.578936 0.360642 0.115 Uiso 1 1 calc GR . . . .
H63C H 1.131708 0.659134 0.322850 0.115 Uiso 1 1 calc GR . . . .
C64 C 0.8705(3) 0.5967(2) 0.47063(18) 0.0611(10) Uani 1 1 d . U . . .
C65 C 0.7936(4) 0.5913(3) 0.5186(2) 0.0751(12) Uani 1 1 d . U . . .
H65 H 0.757674 0.637486 0.537417 0.090 Uiso 1 1 calc R . . . .
C66 C 0.7702(4) 0.5181(3) 0.5386(2) 0.0705(11) Uani 1 1 d . U . . .
C67 C 0.6993(4) 0.4179(2) 0.5883(2) 0.0666(11) Uani 1 1 d . U . . .
C68 C 0.6403(4) 0.3726(3) 0.6283(2) 0.0689(11) Uani 1 1 d . U . . .
H68 H 0.588926 0.396916 0.657912 0.083 Uiso 1 1 calc R . . . .
C69 C 0.6582(3) 0.2920(2) 0.62390(17) 0.0584(10) Uani 1 1 d . U . . .
C70 C 0.7372(4) 0.2572(3) 0.5816(2) 0.0761(12) Uani 1 1 d . U . . .
H70 H 0.750328 0.201208 0.579438 0.091 Uiso 1 1 calc R . . . .
C71 C 0.7967(4) 0.3021(3) 0.5427(2) 0.0765(12) Uani 1 1 d . U . . .
H71 H 0.850856 0.276840 0.514691 0.092 Uiso 1 1 calc R . . . .
C72 C 0.7776(3) 0.3834(2) 0.54473(18) 0.0594(10) Uani 1 1 d . U . . .
C73 C 0.8211(3) 0.4476(2) 0.51272(18) 0.0590(10) Uani 1 1 d . U . . .
C74 C 0.8997(4) 0.4539(3) 0.4649(2) 0.0693(11) Uani 1 1 d . U . . .
H74 H 0.936682 0.407801 0.446295 0.083 Uiso 1 1 calc R . . . .
C75 C 0.9229(4) 0.5271(3) 0.4451(2) 0.0692(11) Uani 1 1 d . U . . .
H75 H 0.976609 0.530425 0.412880 0.083 Uiso 1 1 calc R . . . .
C76 C 0.4111(3) 0.1077(2) 0.81902(18) 0.0560(9) Uani 1 1 d . U . . .
C77 C 0.3965(3) 0.0298(2) 0.81941(18) 0.0587(9) Uani 1 1 d . U . . .
C78 C 0.2946(3) 0.0290(2) 0.84844(18) 0.0583(9) Uani 1 1 d . U . . .
C79 C 0.2506(3) 0.1062(2) 0.86599(17) 0.0560(9) Uani 1 1 d . U . . .
C80 C 0.1566(3) 0.1380(2) 0.90085(17) 0.0546(9) Uani 1 1 d . U . . .
H80 H 0.106473 0.105397 0.913689 0.065 Uiso 1 1 calc R . . . .
C81 C 0.1334(3) 0.2145(2) 0.91747(17) 0.0522(9) Uani 1 1 d . U . . .
C82 C 0.0493(3) 0.2529(2) 0.95698(17) 0.0517(8) Uani 1 1 d . U . . .
C83 C 0.0662(3) 0.3283(2) 0.96100(17) 0.0525(9) Uani 1 1 d . U . . .
C84 C 0.1610(3) 0.3356(2) 0.92248(16) 0.0507(8) Uani 1 1 d . U . . .
C85 C 0.4793(4) -0.0391(2) 0.7964(2) 0.0700(11) Uani 1 1 d . U . . .
H85A H 0.526098 -0.018461 0.763238 0.084 Uiso 1 1 calc R . . . .
H85B H 0.443275 -0.075448 0.781275 0.084 Uiso 1 1 calc R . . . .
C86 C 0.5482(4) -0.0864(3) 0.8428(3) 0.0885(15) Uani 1 1 d . U . . .
H86A H 0.597384 -0.132359 0.826087 0.133 Uiso 1 1 calc GR . . . .
H86B H 0.502219 -0.105125 0.876547 0.133 Uiso 1 1 calc GR . . . .
H86C H 0.589115 -0.051994 0.855487 0.133 Uiso 1 1 calc GR . . . .
C87 C 0.2402(4) -0.0400(2) 0.85900(19) 0.0682(11) Uani 1 1 d . U . . .
H87A H 0.217428 -0.049682 0.901520 0.082 Uiso 1 1 calc R . . . .
H87B H 0.291469 -0.088691 0.846505 0.082 Uiso 1 1 calc R . . . .
C88 C 0.1417(4) -0.0246(3) 0.8253(3) 0.0993(18) Uani 1 1 d . U . . .
H88A H 0.163834 -0.014628 0.783178 0.149 Uiso 1 1 calc GR . . . .
H88B H 0.089261 0.022011 0.838869 0.149 Uiso 1 1 calc GR . . . .
H88C H 0.109700 -0.071514 0.832426 0.149 Uiso 1 1 calc GR . . . .
C89 C -0.0419(3) 0.2180(2) 0.98761(18) 0.0591(10) Uani 1 1 d . U . . .
H89A H -0.067832 0.190862 0.959286 0.071 Uiso 1 1 calc R . . . .
H89B H -0.101139 0.261797 1.000897 0.071 Uiso 1 1 calc R . . . .
C90 C -0.0124(4) 0.1581(3) 1.0405(2) 0.0748(12) Uani 1 1 d . U . . .
H90A H 0.041033 0.111758 1.027239 0.112 Uiso 1 1 calc GR . . . .
H90B H -0.076356 0.140607 1.060384 0.112 Uiso 1 1 calc GR . . . .
H90C H 0.016899 0.183581 1.067872 0.112 Uiso 1 1 calc GR . . . .
C91 C -0.0051(3) 0.3914(2) 0.99575(18) 0.0564(9) Uani 1 1 d . U . . .
H91A H -0.080019 0.393705 0.990264 0.068 Uiso 1 1 calc R . . . .
H91B H 0.011339 0.443726 0.980039 0.068 Uiso 1 1 calc R . . . .
C92 C 0.0051(4) 0.3783(3) 1.06118(19) 0.0672(11) Uani 1 1 d . U . . .
H92A H 0.080056 0.371871 1.067064 0.101 Uiso 1 1 calc GR . . . .
H92B H -0.019839 0.330068 1.078247 0.101 Uiso 1 1 calc GR . . . .
H92C H -0.038231 0.424459 1.080326 0.101 Uiso 1 1 calc GR . . . .
C93 C 0.2080(3) 0.4066(2) 0.90947(17) 0.0506(8) Uani 1 1 d . U . . .
C94 C 0.2371(3) 0.4337(2) 0.85176(18) 0.0521(9) Uani 1 1 d . U . . .
H94 H 0.226687 0.407520 0.820172 0.063 Uiso 1 1 calc R . . . .
C95 C 0.2818(3) 0.5002(2) 0.84159(17) 0.0511(8) Uani 1 1 d . U . . .
C96 C 0.3617(3) 0.5979(2) 0.79775(19) 0.0568(9) Uani 1 1 d . U . . .
C97 C 0.4143(3) 0.6464(2) 0.7570(2) 0.0628(10) Uani 1 1 d . U . . .
H97 H 0.422550 0.640198 0.716331 0.075 Uiso 1 1 calc R . . . .
C98 C 0.4542(3) 0.7036(2) 0.7774(2) 0.0603(10) Uani 1 1 d . U . . .
C99 C 0.4382(3) 0.7140(2) 0.8377(2) 0.0651(11) Uani 1 1 d . U . . .
H99 H 0.464446 0.754715 0.850845 0.078 Uiso 1 1 calc R . . . .
C100 C 0.3852(3) 0.6662(2) 0.8779(2) 0.0610(10) Uani 1 1 d . U . . .
H100 H 0.374432 0.674308 0.918307 0.073 Uiso 1 1 calc R . . . .
C101 C 0.3471(3) 0.6053(2) 0.85856(18) 0.0542(9) Uani 1 1 d . U . . .
C102 C 0.2964(3) 0.5425(2) 0.88692(18) 0.0522(9) Uani 1 1 d . U . . .
C103 C 0.2664(3) 0.5148(2) 0.94443(18) 0.0561(9) Uani 1 1 d . U . . .
H103 H 0.276061 0.541740 0.975860 0.067 Uiso 1 1 calc R . . . .
C104 C 0.2223(3) 0.4477(2) 0.95604(19) 0.0568(9) Uani 1 1 d . U . . .
H104 H 0.201463 0.429105 0.995466 0.068 Uiso 1 1 calc R . . . .
B1 B 0.6873(4) 0.2194(3) 0.7536(2) 0.0632(7) Uani 1 1 d D U . . .
B2 B 0.2948(4) 0.2463(3) 0.8469(2) 0.0557(10) Uani 1 1 d . U . . .
B3 B 0.6980(4) 0.6935(3) 0.7704(2) 0.0590(11) Uani 1 1 d . U . . .
F2A F 0.6612(6) 0.3099(4) 0.7626(3) 0.0594(9) Uani 0.381(5) 1 d D U P A 2
F1A F 0.7828(5) 0.2083(5) 0.7284(3) 0.0659(8) Uani 0.381(5) 1 d D U P A 2
C61A C 0.9712(16) 0.9178(8) 0.3385(9) 0.0879(13) Uani 0.286(8) 1 d D U P C 2
H61D H 0.893635 0.937474 0.345061 0.132 Uiso 0.286(8) 1 calc GR . P C 2
H61E H 0.998096 0.936769 0.298683 0.132 Uiso 0.286(8) 1 calc GR . P C 2
H61F H 1.004859 0.937826 0.367031 0.132 Uiso 0.286(8) 1 calc GR . P C 2
C10A C 0.431(2) 0.2696(12) 0.5927(9) 0.0811(12) Uani 0.255(12) 1 d D U P B 2
H10C H 0.457615 0.239708 0.557835 0.097 Uiso 0.255(12) 1 calc R . P B 2
H10D H 0.355862 0.265444 0.604502 0.097 Uiso 0.255(12) 1 calc R . P B 2
C11A C 0.432(2) 0.3571(11) 0.5743(10) 0.0896(18) Uani 0.255(12) 1 d D U P B 2
H11D H 0.434672 0.367463 0.531500 0.134 Uiso 0.255(12) 1 calc GR . P B 2
H11E H 0.495135 0.369493 0.586600 0.134 Uiso 0.255(12) 1 calc GR . P B 2
H11F H 0.367447 0.390839 0.592805 0.134 Uiso 0.255(12) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.509(6) . ?
F2 B1 1.303(6) . ?
F3 B2 1.401(5) . ?
F4 B2 1.391(5) . ?
F5 B3 1.403(6) . ?
F6 B3 1.386(5) . ?
N1 C1 1.360(5) . ?
N1 C4 1.397(4) . ?
N1 B1 1.541(6) . ?
N2 C6 1.402(4) . ?
N2 C9 1.352(5) . ?
N2 B1 1.523(6) . ?
N3 C76 1.358(5) . ?
N3 C79 1.397(4) . ?
N3 B2 1.544(5) . ?
N4 C81 1.404(4) . ?
N4 C84 1.363(5) . ?
N4 B2 1.550(6) . ?
N5 H5 0.8800 . ?
N5 C95 1.376(5) . ?
N5 C96 1.377(5) . ?
N6 C35 1.398(5) . ?
N6 C38 1.359(5) . ?
N6 B3 1.548(5) . ?
N7 C30 1.371(5) . ?
N7 C33 1.396(5) . ?
N7 B3 1.548(5) . ?
N8 H8 0.8800 . ?
N8 C47 1.313(5) . ?
N8 C50 1.395(5) . ?
N9 C52 1.384(5) . ?
N9 C55 1.368(6) . ?
N10 H10 0.8800 . ?
N10 C66 1.400(6) . ?
N10 C67 1.388(5) . ?
N11 H11 0.8800 . ?
N11 C27 1.386(5) . ?
N11 C28 1.383(5) . ?
C1 C2 1.397(6) . ?
C1 C69 1.475(5) . ?
C2 C3 1.397(6) . ?
C2 C10 1.528(8) . ?
C2 C10A 1.577(14) . ?
C3 C4 1.421(6) . ?
C3 C12 1.511(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.395(5) . ?
C5 C76 1.488(5) . ?
C6 C7 1.421(5) . ?
C7 C8 1.391(5) . ?
C7 C14 1.506(5) . ?
C8 C9 1.404(5) . ?
C8 C16 1.500(6) . ?
C9 C18 1.484(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.565(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.532(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.538(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.530(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.416(5) . ?
C18 C29 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(5) . ?
C21 C22 1.445(5) . ?
C21 C28 1.404(6) . ?
C22 C23 1.400(5) . ?
C22 C27 1.424(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.425(6) . ?
C25 C26 1.387(6) . ?
C25 C30 1.471(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C28 C29 1.391(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.414(5) . ?
C31 C32 1.386(6) . ?
C31 C39 1.496(5) . ?
C32 C33 1.431(5) . ?
C32 C41 1.509(5) . ?
C33 C34 1.387(5) . ?
C34 C35 1.405(5) . ?
C34 C47 1.476(5) . ?
C35 C36 1.433(5) . ?
C36 C37 1.395(6) . ?
C36 C43 1.501(6) . ?
C37 C38 1.399(6) . ?
C37 C45 1.540(6) . ?
C38 C98 1.489(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.552(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.550(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.426(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.439(5) . ?
C48 C49 1.388(6) . ?
C48 C56 1.526(7) . ?
C49 C50 1.423(6) . ?
C49 C58 1.501(5) . ?
C50 C51 1.386(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.406(6) . ?
C52 C53 1.416(7) . ?
C53 C54 1.385(7) . ?
C53 C60 1.500(7) . ?
C54 C55 1.417(6) . ?
C54 C62 1.495(6) . ?
C55 C64 1.467(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.475(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.505(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C60 C61 1.422(8) . ?
C60 C61A 1.452(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.534(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.390(6) . ?
C64 C75 1.394(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(6) . ?
C66 C73 1.407(6) . ?
C67 C68 1.394(6) . ?
C67 C72 1.407(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.374(6) . ?
C69 C70 1.394(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.380(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.375(6) . ?
C72 C73 1.435(5) . ?
C73 C74 1.402(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.377(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.403(5) . ?
C77 C78 1.394(6) . ?
C77 C85 1.502(6) . ?
C78 C79 1.413(6) . ?
C78 C87 1.501(5) . ?
C79 C80 1.398(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.378(5) . ?
C81 C82 1.413(6) . ?
C82 C83 1.388(5) . ?
C82 C89 1.500(5) . ?
C83 C84 1.430(5) . ?
C83 C91 1.494(6) . ?
C84 C93 1.475(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.527(7) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.546(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.532(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.523(6) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.386(5) . ?
C93 C104 1.420(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.383(5) . ?
C95 C102 1.412(5) . ?
C96 C97 1.390(5) . ?
C96 C101 1.411(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.378(5) . ?
C98 C99 1.410(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.380(6) . ?
C100 H100 0.9500 . ?
C100 C101 1.408(5) . ?
C101 C102 1.438(5) . ?
C102 C103 1.387(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.391(5) . ?
C104 H104 0.9500 . ?
B1 F2A 1.557(7) . ?
B1 F1A 1.272(7) . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11A 1.522(15) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 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
C1 N1 C4 107.8(3) . . ?
C1 N1 B1 127.2(3) . . ?
C4 N1 B1 124.9(3) . . ?
C6 N2 B1 125.5(3) . . ?
C9 N2 C6 107.2(3) . . ?
C9 N2 B1 127.1(3) . . ?
C76 N3 C79 106.6(3) . . ?
C76 N3 B2 129.1(3) . . ?
C79 N3 B2 123.1(3) . . ?
C81 N4 B2 121.8(3) . . ?
C84 N4 C81 107.1(3) . . ?
C84 N4 B2 130.9(3) . . ?
C95 N5 H5 125.4 . . ?
C95 N5 C96 109.2(3) . . ?
C96 N5 H5 125.4 . . ?
C35 N6 B3 124.1(3) . . ?
C38 N6 C35 107.4(3) . . ?
C38 N6 B3 127.0(3) . . ?
C30 N7 C33 107.3(3) . . ?
C30 N7 B3 129.0(3) . . ?
C33 N7 B3 123.5(3) . . ?
C47 N8 H8 127.0 . . ?
C47 N8 C50 106.1(3) . . ?
C50 N8 H8 127.0 . . ?
C55 N9 C52 109.2(4) . . ?
C66 N10 H10 125.9 . . ?
C67 N10 H10 125.9 . . ?
C67 N10 C66 108.1(4) . . ?
C27 N11 H11 125.9 . . ?
C28 N11 H11 125.9 . . ?
C28 N11 C27 108.1(3) . . ?
N1 C1 C2 109.7(3) . . ?
N1 C1 C69 125.2(3) . . ?
C2 C1 C69 125.1(4) . . ?
C1 C2 C3 107.8(4) . . ?
C1 C2 C10 123.3(5) . . ?
C1 C2 C10A 128.8(9) . . ?
C3 C2 C10 128.9(5) . . ?
C3 C2 C10A 120.1(10) . . ?
C2 C3 C4 106.5(3) . . ?
C2 C3 C12 123.5(4) . . ?
C4 C3 C12 129.9(4) . . ?
N1 C4 C3 108.1(3) . . ?
C5 C4 N1 119.2(3) . . ?
C5 C4 C3 132.6(3) . . ?
C4 C5 C76 119.1(3) . . ?
C6 C5 C4 123.2(3) . . ?
C6 C5 C76 117.6(3) . . ?
N2 C6 C7 108.2(3) . . ?
C5 C6 N2 118.9(3) . . ?
C5 C6 C7 132.7(3) . . ?
C6 C7 C14 129.8(3) . . ?
C8 C7 C6 106.9(3) . . ?
C8 C7 C14 123.2(4) . . ?
C7 C8 C9 107.0(3) . . ?
C7 C8 C16 128.8(3) . . ?
C9 C8 C16 124.0(3) . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 C18 121.4(3) . . ?
C8 C9 C18 127.3(3) . . ?
C2 C10 H10A 110.3 . . ?
C2 C10 H10B 110.3 . . ?
C2 C10 C11 107.0(6) . . ?
H10A C10 H10B 108.6 . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 H12A 109.6 . . ?
C3 C12 H12B 109.6 . . ?
C3 C12 C13 110.1(5) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.0 . . ?
C7 C14 H14B 109.0 . . ?
C7 C14 C15 112.7(3) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.4 . . ?
C8 C16 H16B 109.4 . . ?
C8 C16 C17 111.4(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C9 123.4(3) . . ?
C29 C18 C9 115.4(3) . . ?
C29 C18 C19 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 133.2(4) . . ?
C20 C21 C28 119.7(3) . . ?
C28 C21 C22 106.4(3) . . ?
C23 C22 C21 133.9(4) . . ?
C23 C22 C27 118.6(3) . . ?
C27 C22 C21 106.3(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(4) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C30 115.5(4) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 C30 124.2(4) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(4) . . ?
C27 C26 H26 120.9 . . ?
N11 C27 C22 108.7(3) . . ?
N11 C27 C26 128.3(4) . . ?
C26 C27 C22 122.4(4) . . ?
N11 C28 C21 109.7(3) . . ?
N11 C28 C29 128.0(4) . . ?
C29 C28 C21 121.7(4) . . ?
C18 C29 C28 117.9(4) . . ?
C18 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
N7 C30 C25 123.3(3) . . ?
N7 C30 C31 109.8(3) . . ?
C31 C30 C25 125.6(3) . . ?
C30 C31 C39 126.4(4) . . ?
C32 C31 C30 107.1(3) . . ?
C32 C31 C39 126.3(3) . . ?
C31 C32 C33 107.3(3) . . ?
C31 C32 C41 123.9(4) . . ?
C33 C32 C41 128.7(4) . . ?
N7 C33 C32 108.2(3) . . ?
C34 C33 N7 120.6(3) . . ?
C34 C33 C32 131.1(4) . . ?
C33 C34 C35 122.0(3) . . ?
C33 C34 C47 118.8(3) . . ?
C35 C34 C47 118.8(3) . . ?
N6 C35 C34 119.7(3) . . ?
N6 C35 C36 108.2(3) . . ?
C34 C35 C36 132.0(4) . . ?
C35 C36 C43 128.9(4) . . ?
C37 C36 C35 106.4(3) . . ?
C37 C36 C43 124.6(4) . . ?
C36 C37 C38 107.6(3) . . ?
C36 C37 C45 125.8(4) . . ?
C38 C37 C45 126.6(4) . . ?
N6 C38 C37 110.3(3) . . ?
N6 C38 C98 122.9(3) . . ?
C37 C38 C98 126.7(3) . . ?
C31 C39 H39A 109.2 . . ?
C31 C39 H39B 109.2 . . ?
C31 C39 C40 111.9(4) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C32 C41 H41A 109.5 . . ?
C32 C41 H41B 109.5 . . ?
C32 C41 C42 110.7(4) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 H43A 109.1 . . ?
C36 C43 H43B 109.1 . . ?
C36 C43 C44 112.5(4) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45A 109.3 . . ?
C37 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 C37 111.7(5) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N8 C47 C34 117.6(3) . . ?
N8 C47 C48 112.4(4) . . ?
C48 C47 C34 129.9(4) . . ?
C47 C48 C56 125.9(4) . . ?
C49 C48 C47 105.3(4) . . ?
C49 C48 C56 128.7(4) . . ?
C48 C49 C50 106.1(3) . . ?
C48 C49 C58 128.4(4) . . ?
C50 C49 C58 125.3(4) . . ?
N8 C50 C49 110.1(4) . . ?
C51 C50 N8 120.2(4) . . ?
C51 C50 C49 129.7(4) . . ?
C50 C51 H51 116.5 . . ?
C50 C51 C52 127.1(4) . . ?
C52 C51 H51 116.5 . . ?
N9 C52 C51 121.8(4) . . ?
N9 C52 C53 107.3(4) . . ?
C51 C52 C53 130.8(4) . . ?
C52 C53 C60 125.2(5) . . ?
C54 C53 C52 108.0(4) . . ?
C54 C53 C60 126.8(5) . . ?
C53 C54 C55 107.3(4) . . ?
C53 C54 C62 124.7(4) . . ?
C55 C54 C62 127.9(4) . . ?
N9 C55 C54 108.1(3) . . ?
N9 C55 C64 121.9(4) . . ?
C54 C55 C64 130.0(4) . . ?
C48 C56 H56A 108.3 . . ?
C48 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C57 C56 C48 116.1(5) . . ?
C57 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C49 C58 H58A 109.4 . . ?
C49 C58 H58B 109.4 . . ?
C49 C58 C59 111.4(4) . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C53 C60 H60A 108.6 . . ?
C53 C60 H60B 108.6 . . ?
C53 C60 H60C 105.8 . . ?
C53 C60 H60D 105.8 . . ?
H60A C60 H60B 107.6 . . ?
H60C C60 H60D 106.2 . . ?
C61 C60 C53 114.7(5) . . ?
C61 C60 H60A 108.6 . . ?
C61 C60 H60B 108.6 . . ?
C61A C60 C53 126.1(9) . . ?
C61A C60 H60C 105.8 . . ?
C61A C60 H60D 105.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 H62A 108.8 . . ?
C54 C62 H62B 108.8 . . ?
C54 C62 C63 113.8(4) . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62A 108.8 . . ?
C63 C62 H62B 108.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C55 120.1(4) . . ?
C65 C64 C75 118.5(4) . . ?
C75 C64 C55 121.3(4) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.2(4) . . ?
C66 C65 H65 120.4 . . ?
N10 C66 C73 108.2(4) . . ?
C65 C66 N10 128.8(4) . . ?
C65 C66 C73 122.9(4) . . ?
N10 C67 C68 128.2(4) . . ?
N10 C67 C72 109.7(4) . . ?
C68 C67 C72 122.1(4) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 C67 118.5(4) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C1 119.9(4) . . ?
C68 C69 C70 119.6(4) . . ?
C70 C69 C1 120.3(4) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 C69 121.6(4) . . ?
C71 C70 H70 119.2 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 119.9(4) . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C73 106.1(4) . . ?
C71 C72 C67 118.2(4) . . ?
C71 C72 C73 135.7(4) . . ?
C66 C73 C72 107.8(4) . . ?
C74 C73 C66 117.2(4) . . ?
C74 C73 C72 135.0(4) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.7(4) . . ?
C75 C74 H74 120.1 . . ?
C64 C75 H75 118.8 . . ?
C74 C75 C64 122.5(4) . . ?
C74 C75 H75 118.8 . . ?
N3 C76 C5 119.5(3) . . ?
N3 C76 C77 111.0(3) . . ?
C77 C76 C5 129.4(4) . . ?
C76 C77 C85 125.3(4) . . ?
C78 C77 C76 106.5(4) . . ?
C78 C77 C85 128.1(3) . . ?
C77 C78 C79 107.2(3) . . ?
C77 C78 C87 127.2(4) . . ?
C79 C78 C87 125.7(4) . . ?
N3 C79 C78 108.9(3) . . ?
N3 C79 C80 118.4(3) . . ?
C80 C79 C78 132.6(3) . . ?
C79 C80 H80 118.4 . . ?
C81 C80 C79 123.1(3) . . ?
C81 C80 H80 118.4 . . ?
N4 C81 C82 108.8(3) . . ?
C80 C81 N4 120.6(4) . . ?
C80 C81 C82 130.6(3) . . ?
C81 C82 C89 125.3(3) . . ?
C83 C82 C81 107.6(3) . . ?
C83 C82 C89 127.1(4) . . ?
C82 C83 C84 106.7(3) . . ?
C82 C83 C91 126.4(3) . . ?
C84 C83 C91 126.8(3) . . ?
N4 C84 C83 109.8(3) . . ?
N4 C84 C93 123.3(3) . . ?
C83 C84 C93 126.8(3) . . ?
C77 C85 H85A 109.0 . . ?
C77 C85 H85B 109.0 . . ?
C77 C85 C86 113.1(4) . . ?
H85A C85 H85B 107.8 . . ?
C86 C85 H85A 109.0 . . ?
C86 C85 H85B 109.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C78 C87 H87A 109.2 . . ?
C78 C87 H87B 109.2 . . ?
C78 C87 C88 112.0(4) . . ?
H87A C87 H87B 107.9 . . ?
C88 C87 H87A 109.2 . . ?
C88 C87 H87B 109.2 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C82 C89 H89A 108.9 . . ?
C82 C89 H89B 108.9 . . ?
C82 C89 C90 113.4(3) . . ?
H89A C89 H89B 107.7 . . ?
C90 C89 H89A 108.9 . . ?
C90 C89 H89B 108.9 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C83 C91 H91A 108.7 . . ?
C83 C91 H91B 108.7 . . ?
C83 C91 C92 114.2(3) . . ?
H91A C91 H91B 107.6 . . ?
C92 C91 H91A 108.7 . . ?
C92 C91 H91B 108.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C84 119.9(3) . . ?
C94 C93 C104 120.1(3) . . ?
C104 C93 C84 120.0(3) . . ?
C93 C94 H94 121.0 . . ?
C95 C94 C93 118.0(3) . . ?
C95 C94 H94 121.0 . . ?
N5 C95 C94 127.7(4) . . ?
N5 C95 C102 109.2(3) . . ?
C94 C95 C102 123.2(4) . . ?
N5 C96 C97 128.8(4) . . ?
N5 C96 C101 108.4(3) . . ?
C97 C96 C101 122.8(3) . . ?
C96 C97 H97 120.9 . . ?
C98 C97 C96 118.2(4) . . ?
C98 C97 H97 120.9 . . ?
C97 C98 C38 118.0(4) . . ?
C97 C98 C99 120.4(4) . . ?
C99 C98 C38 121.6(3) . . ?
C98 C99 H99 119.4 . . ?
C100 C99 C98 121.2(4) . . ?
C100 C99 H99 119.4 . . ?
C99 C100 H100 120.2 . . ?
C99 C100 C101 119.6(4) . . ?
C101 C100 H100 120.2 . . ?
C96 C101 C102 107.1(3) . . ?
C100 C101 C96 117.8(3) . . ?
C100 C101 C102 135.0(4) . . ?
C95 C102 C101 106.0(3) . . ?
C103 C102 C95 118.2(3) . . ?
C103 C102 C101 135.8(3) . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 119.9(4) . . ?
C104 C103 H103 120.0 . . ?
C93 C104 H104 119.7 . . ?
C103 C104 C93 120.6(4) . . ?
C103 C104 H104 119.7 . . ?
F1 B1 N1 104.4(3) . . ?
F1 B1 N2 105.6(3) . . ?
F2 B1 F1 105.5(4) . . ?
F2 B1 N1 115.1(4) . . ?
F2 B1 N2 116.7(4) . . ?
N1 B1 F2A 103.0(4) . . ?
N2 B1 N1 108.3(3) . . ?
N2 B1 F2A 102.9(4) . . ?
F1A B1 N1 117.3(5) . . ?
F1A B1 N2 120.0(5) . . ?
F1A B1 F2A 102.6(5) . . ?
F3 B2 N3 108.4(3) . . ?
F3 B2 N4 110.1(3) . . ?
F4 B2 F3 109.5(3) . . ?
F4 B2 N3 110.4(3) . . ?
F4 B2 N4 110.9(3) . . ?
N3 B2 N4 107.6(3) . . ?
F5 B3 N6 109.6(4) . . ?
F5 B3 N7 108.7(3) . . ?
F6 B3 F5 108.9(3) . . ?
F6 B3 N6 109.0(3) . . ?
F6 B3 N7 112.0(4) . . ?
N7 B3 N6 108.6(3) . . ?
C60 C61A H61D 109.5 . . ?
C60 C61A H61E 109.5 . . ?
C60 C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C2 C10A H10C 108.0 . . ?
C2 C10A H10D 108.0 . . ?
H10C C10A H10D 107.3 . . ?
C11A C10A C2 117.0(15) . . ?
C11A C10A H10C 108.0 . . ?
C11A C10A H10D 108.1 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 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
N1 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C2 C10 179.7(5) . . . . ?
N1 C1 C2 C10A 159.4(13) . . . . ?
N1 C1 C69 C68 -83.6(6) . . . . ?
N1 C1 C69 C70 101.2(5) . . . . ?
N1 C4 C5 C6 -1.3(6) . . . . ?
N1 C4 C5 C76 174.3(3) . . . . ?
N2 C6 C7 C8 -0.1(4) . . . . ?
N2 C6 C7 C14 176.0(4) . . . . ?
N2 C9 C18 C19 -71.5(5) . . . . ?
N2 C9 C18 C29 100.6(4) . . . . ?
N3 C76 C77 C78 0.6(5) . . . . ?
N3 C76 C77 C85 -175.5(4) . . . . ?
N3 C79 C80 C81 -0.5(6) . . . . ?
N4 C81 C82 C83 -1.6(4) . . . . ?
N4 C81 C82 C89 177.4(3) . . . . ?
N4 C84 C93 C94 45.2(5) . . . . ?
N4 C84 C93 C104 -135.6(4) . . . . ?
N5 C95 C102 C101 -1.7(4) . . . . ?
N5 C95 C102 C103 -178.8(3) . . . . ?
N5 C96 C97 C98 -178.0(4) . . . . ?
N5 C96 C101 C100 -179.4(3) . . . . ?
N5 C96 C101 C102 2.5(4) . . . . ?
N6 C35 C36 C37 -1.2(5) . . . . ?
N6 C35 C36 C43 -177.4(4) . . . . ?
N6 C38 C98 C97 -116.9(5) . . . . ?
N6 C38 C98 C99 63.8(6) . . . . ?
N7 C30 C31 C32 -6.2(5) . . . . ?
N7 C30 C31 C39 168.5(4) . . . . ?
N7 C33 C34 C35 8.0(6) . . . . ?
N7 C33 C34 C47 -165.5(3) . . . . ?
N8 C47 C48 C49 -0.3(5) . . . . ?
N8 C47 C48 C56 176.4(4) . . . . ?
N8 C50 C51 C52 4.6(7) . . . . ?
N9 C52 C53 C54 1.0(5) . . . . ?
N9 C52 C53 C60 -176.5(4) . . . . ?
N9 C55 C64 C65 22.4(6) . . . . ?
N9 C55 C64 C75 -155.8(4) . . . . ?
N10 C66 C73 C72 -0.8(5) . . . . ?
N10 C66 C73 C74 -179.8(4) . . . . ?
N10 C67 C68 C69 -178.9(5) . . . . ?
N10 C67 C72 C71 176.9(4) . . . . ?
N10 C67 C72 C73 -1.7(5) . . . . ?
N11 C28 C29 C18 168.1(3) . . . . ?
C1 N1 C4 C3 -0.4(4) . . . . ?
C1 N1 C4 C5 -177.0(4) . . . . ?
C1 N1 B1 F1 -71.4(5) . . . . ?
C1 N1 B1 F2 43.7(6) . . . . ?
C1 N1 B1 N2 176.4(3) . . . . ?
C1 N1 B1 F2A 67.9(5) . . . . ?
C1 N1 B1 F1A -43.9(7) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C12 -179.5(4) . . . . ?
C1 C2 C10 C11 -91.5(9) . . . . ?
C1 C2 C10A C11A -27(3) . . . . ?
C1 C69 C70 C71 173.7(4) . . . . ?
C2 C1 C69 C68 93.2(6) . . . . ?
C2 C1 C69 C70 -82.1(6) . . . . ?
C2 C3 C4 N1 0.7(5) . . . . ?
C2 C3 C4 C5 176.6(4) . . . . ?
C2 C3 C12 C13 78.9(6) . . . . ?
C3 C2 C10 C11 87.6(8) . . . . ?
C3 C2 C10A C11A 129(2) . . . . ?
C3 C4 C5 C6 -176.8(4) . . . . ?
C3 C4 C5 C76 -1.2(7) . . . . ?
C4 N1 C1 C2 0.0(5) . . . . ?
C4 N1 C1 C69 177.1(4) . . . . ?
C4 N1 B1 F1 110.4(4) . . . . ?
C4 N1 B1 F2 -134.5(4) . . . . ?
C4 N1 B1 N2 -1.8(5) . . . . ?
C4 N1 B1 F2A -110.3(5) . . . . ?
C4 N1 B1 F1A 137.9(6) . . . . ?
C4 C3 C12 C13 -99.5(6) . . . . ?
C4 C5 C6 N2 1.5(6) . . . . ?
C4 C5 C6 C7 176.3(4) . . . . ?
C4 C5 C76 N3 -92.6(5) . . . . ?
C4 C5 C76 C77 90.4(5) . . . . ?
C5 C6 C7 C8 -175.3(4) . . . . ?
C5 C6 C7 C14 0.8(7) . . . . ?
C5 C76 C77 C78 177.7(4) . . . . ?
C5 C76 C77 C85 1.7(7) . . . . ?
C6 N2 C9 C8 3.1(4) . . . . ?
C6 N2 C9 C18 -167.5(3) . . . . ?
C6 N2 B1 F1 -109.3(4) . . . . ?
C6 N2 B1 F2 133.9(4) . . . . ?
C6 N2 B1 N1 2.0(5) . . . . ?
C6 N2 B1 F2A 110.6(4) . . . . ?
C6 N2 B1 F1A -136.4(6) . . . . ?
C6 C5 C76 N3 83.2(5) . . . . ?
C6 C5 C76 C77 -93.7(5) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C6 C7 C8 C16 -174.2(4) . . . . ?
C6 C7 C14 C15 -100.6(5) . . . . ?
C7 C8 C9 N2 -3.2(4) . . . . ?
C7 C8 C9 C18 166.7(4) . . . . ?
C7 C8 C16 C17 98.3(5) . . . . ?
C8 C7 C14 C15 74.9(5) . . . . ?
C8 C9 C18 C19 119.6(4) . . . . ?
C8 C9 C18 C29 -68.3(5) . . . . ?
C9 N2 C6 C5 174.1(3) . . . . ?
C9 N2 C6 C7 -1.8(4) . . . . ?
C9 N2 B1 F1 75.3(5) . . . . ?
C9 N2 B1 F2 -41.5(6) . . . . ?
C9 N2 B1 N1 -173.4(3) . . . . ?
C9 N2 B1 F2A -64.8(5) . . . . ?
C9 N2 B1 F1A 48.2(7) . . . . ?
C9 C8 C16 C17 -77.3(5) . . . . ?
C9 C18 C19 C20 166.4(3) . . . . ?
C9 C18 C29 C28 -165.0(3) . . . . ?
C10 C2 C3 C4 -179.9(6) . . . . ?
C10 C2 C3 C12 1.3(9) . . . . ?
C12 C3 C4 N1 179.4(4) . . . . ?
C12 C3 C4 C5 -4.7(8) . . . . ?
C14 C7 C8 C9 -174.5(3) . . . . ?
C14 C7 C8 C16 9.3(6) . . . . ?
C16 C8 C9 N2 173.2(4) . . . . ?
C16 C8 C9 C18 -16.8(6) . . . . ?
C18 C19 C20 C21 -2.1(5) . . . . ?
C19 C18 C29 C28 7.3(5) . . . . ?
C19 C20 C21 C22 -161.9(4) . . . . ?
C19 C20 C21 C28 6.9(5) . . . . ?
C20 C21 C22 C23 3.3(7) . . . . ?
C20 C21 C22 C27 170.0(4) . . . . ?
C20 C21 C28 N11 -176.9(3) . . . . ?
C20 C21 C28 C29 -4.8(5) . . . . ?
C21 C22 C23 C24 161.1(4) . . . . ?
C21 C22 C27 N11 5.2(4) . . . . ?
C21 C22 C27 C26 -166.5(3) . . . . ?
C21 C28 C29 C18 -2.4(5) . . . . ?
C22 C21 C28 N11 -5.3(4) . . . . ?
C22 C21 C28 C29 166.7(3) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C23 C22 C27 N11 174.3(3) . . . . ?
C23 C22 C27 C26 2.6(5) . . . . ?
C23 C24 C25 C26 4.1(5) . . . . ?
C23 C24 C25 C30 -165.5(3) . . . . ?
C24 C25 C26 C27 -5.7(5) . . . . ?
C24 C25 C30 N7 124.4(4) . . . . ?
C24 C25 C30 C31 -40.8(5) . . . . ?
C25 C26 C27 N11 -167.5(3) . . . . ?
C25 C26 C27 C22 2.5(5) . . . . ?
C25 C30 C31 C32 160.6(4) . . . . ?
C25 C30 C31 C39 -24.6(7) . . . . ?
C26 C25 C30 N7 -44.6(6) . . . . ?
C26 C25 C30 C31 150.2(4) . . . . ?
C27 N11 C28 C21 8.7(4) . . . . ?
C27 N11 C28 C29 -162.7(4) . . . . ?
C27 C22 C23 C24 -4.3(5) . . . . ?
C28 N11 C27 C22 -8.6(4) . . . . ?
C28 N11 C27 C26 162.5(4) . . . . ?
C28 C21 C22 C23 -166.6(4) . . . . ?
C28 C21 C22 C27 0.0(4) . . . . ?
C29 C18 C19 C20 -5.2(5) . . . . ?
C30 N7 C33 C32 -4.3(4) . . . . ?
C30 N7 C33 C34 171.8(4) . . . . ?
C30 N7 B3 F5 61.4(5) . . . . ?
C30 N7 B3 F6 -58.9(6) . . . . ?
C30 N7 B3 N6 -179.4(3) . . . . ?
C30 C25 C26 C27 162.9(3) . . . . ?
C30 C31 C32 C33 3.4(5) . . . . ?
C30 C31 C32 C41 -173.4(4) . . . . ?
C30 C31 C39 C40 -100.4(5) . . . . ?
C31 C32 C33 N7 0.5(5) . . . . ?
C31 C32 C33 C34 -175.1(4) . . . . ?
C31 C32 C41 C42 76.7(6) . . . . ?
C32 C31 C39 C40 73.4(6) . . . . ?
C32 C33 C34 C35 -176.9(4) . . . . ?
C32 C33 C34 C47 9.6(7) . . . . ?
C33 N7 C30 C25 -160.7(4) . . . . ?
C33 N7 C30 C31 6.5(4) . . . . ?
C33 N7 B3 F5 -112.6(4) . . . . ?
C33 N7 B3 F6 127.1(4) . . . . ?
C33 N7 B3 N6 6.6(5) . . . . ?
C33 C32 C41 C42 -99.4(5) . . . . ?
C33 C34 C35 N6 3.1(6) . . . . ?
C33 C34 C35 C36 -172.8(4) . . . . ?
C33 C34 C47 N8 78.3(5) . . . . ?
C33 C34 C47 C48 -99.2(5) . . . . ?
C34 C35 C36 C37 175.0(4) . . . . ?
C34 C35 C36 C43 -1.2(8) . . . . ?
C34 C47 C48 C49 177.3(4) . . . . ?
C34 C47 C48 C56 -6.0(7) . . . . ?
C35 N6 C38 C37 1.1(5) . . . . ?
C35 N6 C38 C98 177.9(4) . . . . ?
C35 N6 B3 F5 123.2(4) . . . . ?
C35 N6 B3 F6 -117.7(4) . . . . ?
C35 N6 B3 N7 4.6(5) . . . . ?
C35 C34 C47 N8 -95.4(5) . . . . ?
C35 C34 C47 C48 87.2(5) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C35 C36 C37 C45 -179.2(5) . . . . ?
C35 C36 C43 C44 90.6(5) . . . . ?
C36 C37 C38 N6 -1.9(5) . . . . ?
C36 C37 C38 C98 -178.6(4) . . . . ?
C36 C37 C45 C46 -99.4(6) . . . . ?
C37 C36 C43 C44 -84.9(6) . . . . ?
C37 C38 C98 C97 59.4(6) . . . . ?
C37 C38 C98 C99 -119.8(5) . . . . ?
C38 N6 C35 C34 -176.7(4) . . . . ?
C38 N6 C35 C36 0.1(4) . . . . ?
C38 N6 B3 F5 -72.1(5) . . . . ?
C38 N6 B3 F6 46.9(6) . . . . ?
C38 N6 B3 N7 169.2(4) . . . . ?
C38 C37 C45 C46 79.3(6) . . . . ?
C38 C98 C99 C100 -179.0(4) . . . . ?
C39 C31 C32 C33 -171.4(4) . . . . ?
C39 C31 C32 C41 11.8(7) . . . . ?
C41 C32 C33 N7 177.1(4) . . . . ?
C41 C32 C33 C34 1.6(8) . . . . ?
C43 C36 C37 C38 178.2(4) . . . . ?
C43 C36 C37 C45 -2.8(8) . . . . ?
C45 C37 C38 N6 179.2(5) . . . . ?
C45 C37 C38 C98 2.5(8) . . . . ?
C47 N8 C50 C49 0.1(5) . . . . ?
C47 N8 C50 C51 -178.1(4) . . . . ?
C47 C34 C35 N6 176.6(3) . . . . ?
C47 C34 C35 C36 0.7(7) . . . . ?
C47 C48 C49 C50 0.3(4) . . . . ?
C47 C48 C49 C58 175.4(4) . . . . ?
C47 C48 C56 C57 59.7(7) . . . . ?
C48 C49 C50 N8 -0.3(5) . . . . ?
C48 C49 C50 C51 177.7(4) . . . . ?
C48 C49 C58 C59 -84.1(6) . . . . ?
C49 C48 C56 C57 -124.4(6) . . . . ?
C49 C50 C51 C52 -173.2(5) . . . . ?
C50 N8 C47 C34 -177.8(3) . . . . ?
C50 N8 C47 C48 0.1(4) . . . . ?
C50 C49 C58 C59 90.1(6) . . . . ?
C50 C51 C52 N9 2.1(8) . . . . ?
C50 C51 C52 C53 178.9(5) . . . . ?
C51 C52 C53 C54 -176.2(5) . . . . ?
C51 C52 C53 C60 6.3(9) . . . . ?
C52 N9 C55 C54 0.4(5) . . . . ?
C52 N9 C55 C64 -178.2(4) . . . . ?
C52 C53 C54 C55 -0.7(5) . . . . ?
C52 C53 C54 C62 176.3(4) . . . . ?
C52 C53 C60 C61 -81.6(7) . . . . ?
C52 C53 C60 C61A -27.0(13) . . . . ?
C53 C54 C55 N9 0.2(5) . . . . ?
C53 C54 C55 C64 178.7(4) . . . . ?
C53 C54 C62 C63 84.8(6) . . . . ?
C54 C53 C60 C61 101.3(7) . . . . ?
C54 C53 C60 C61A 156.0(11) . . . . ?
C54 C55 C64 C65 -155.8(5) . . . . ?
C54 C55 C64 C75 25.9(7) . . . . ?
C55 N9 C52 C51 176.6(4) . . . . ?
C55 N9 C52 C53 -0.8(5) . . . . ?
C55 C54 C62 C63 -98.8(5) . . . . ?
C55 C64 C65 C66 -179.6(4) . . . . ?
C55 C64 C75 C74 179.6(4) . . . . ?
C56 C48 C49 C50 -176.3(4) . . . . ?
C56 C48 C49 C58 -1.2(8) . . . . ?
C58 C49 C50 N8 -175.5(4) . . . . ?
C58 C49 C50 C51 2.5(7) . . . . ?
C60 C53 C54 C55 176.7(5) . . . . ?
C60 C53 C54 C62 -6.2(8) . . . . ?
C62 C54 C55 N9 -176.7(4) . . . . ?
C62 C54 C55 C64 1.7(8) . . . . ?
C64 C65 C66 N10 -179.1(5) . . . . ?
C64 C65 C66 C73 0.3(7) . . . . ?
C65 C64 C75 C74 1.4(7) . . . . ?
C65 C66 C73 C72 179.7(4) . . . . ?
C65 C66 C73 C74 0.7(7) . . . . ?
C66 N10 C67 C68 179.0(5) . . . . ?
C66 N10 C67 C72 1.3(5) . . . . ?
C66 C73 C74 C75 -0.6(6) . . . . ?
C67 N10 C66 C65 179.2(5) . . . . ?
C67 N10 C66 C73 -0.3(5) . . . . ?
C67 C68 C69 C1 -172.6(4) . . . . ?
C67 C68 C69 C70 2.7(7) . . . . ?
C67 C72 C73 C66 1.5(5) . . . . ?
C67 C72 C73 C74 -179.7(5) . . . . ?
C68 C67 C72 C71 -1.0(7) . . . . ?
C68 C67 C72 C73 -179.6(4) . . . . ?
C68 C69 C70 C71 -1.5(7) . . . . ?
C69 C1 C2 C3 -176.7(4) . . . . ?
C69 C1 C2 C10 2.6(8) . . . . ?
C69 C1 C2 C10A -17.8(15) . . . . ?
C69 C70 C71 C72 -0.9(8) . . . . ?
C70 C71 C72 C67 2.2(7) . . . . ?
C70 C71 C72 C73 -179.8(5) . . . . ?
C71 C72 C73 C66 -176.7(5) . . . . ?
C71 C72 C73 C74 2.1(9) . . . . ?
C72 C67 C68 C69 -1.4(7) . . . . ?
C72 C73 C74 C75 -179.3(4) . . . . ?
C73 C74 C75 C64 -0.4(7) . . . . ?
C75 C64 C65 C66 -1.3(7) . . . . ?
C76 N3 C79 C78 -0.9(4) . . . . ?
C76 N3 C79 C80 174.3(3) . . . . ?
C76 N3 B2 F3 73.3(5) . . . . ?
C76 N3 B2 F4 -46.6(5) . . . . ?
C76 N3 B2 N4 -167.8(3) . . . . ?
C76 C5 C6 N2 -174.2(3) . . . . ?
C76 C5 C6 C7 0.6(6) . . . . ?
C76 C77 C78 C79 -1.1(5) . . . . ?
C76 C77 C78 C87 178.4(4) . . . . ?
C76 C77 C85 C86 89.8(5) . . . . ?
C77 C78 C79 N3 1.2(4) . . . . ?
C77 C78 C79 C80 -173.0(4) . . . . ?
C77 C78 C87 C88 -113.8(5) . . . . ?
C78 C77 C85 C86 -85.3(5) . . . . ?
C78 C79 C80 C81 173.3(4) . . . . ?
C79 N3 C76 C5 -177.3(3) . . . . ?
C79 N3 C76 C77 0.2(4) . . . . ?
C79 N3 B2 F3 -92.0(4) . . . . ?
C79 N3 B2 F4 148.1(3) . . . . ?
C79 N3 B2 N4 27.0(5) . . . . ?
C79 C78 C87 C88 65.5(6) . . . . ?
C79 C80 C81 N4 5.1(6) . . . . ?
C79 C80 C81 C82 -172.4(4) . . . . ?
C80 C81 C82 C83 176.2(4) . . . . ?
C80 C81 C82 C89 -4.9(6) . . . . ?
C81 N4 C84 C83 -0.9(4) . . . . ?
C81 N4 C84 C93 -177.7(3) . . . . ?
C81 N4 B2 F3 96.1(4) . . . . ?
C81 N4 B2 F4 -142.6(3) . . . . ?
C81 N4 B2 N3 -21.8(5) . . . . ?
C81 C82 C83 C84 1.0(4) . . . . ?
C81 C82 C83 C91 177.2(3) . . . . ?
C81 C82 C89 C90 78.6(5) . . . . ?
C82 C83 C84 N4 0.0(4) . . . . ?
C82 C83 C84 C93 176.6(3) . . . . ?
C82 C83 C91 C92 78.5(5) . . . . ?
C83 C82 C89 C90 -102.7(5) . . . . ?
C83 C84 C93 C94 -131.0(4) . . . . ?
C83 C84 C93 C104 48.2(5) . . . . ?
C84 N4 C81 C80 -176.5(3) . . . . ?
C84 N4 C81 C82 1.6(4) . . . . ?
C84 N4 B2 F3 -78.3(5) . . . . ?
C84 N4 B2 F4 43.0(5) . . . . ?
C84 N4 B2 N3 163.8(3) . . . . ?
C84 C83 C91 C92 -106.0(4) . . . . ?
C84 C93 C94 C95 -179.5(3) . . . . ?
C84 C93 C104 C103 -179.9(3) . . . . ?
C85 C77 C78 C79 174.8(4) . . . . ?
C85 C77 C78 C87 -5.7(7) . . . . ?
C87 C78 C79 N3 -178.2(4) . . . . ?
C87 C78 C79 C80 7.6(7) . . . . ?
C89 C82 C83 C84 -177.9(3) . . . . ?
C89 C82 C83 C91 -1.7(6) . . . . ?
C91 C83 C84 N4 -176.3(3) . . . . ?
C91 C83 C84 C93 0.4(6) . . . . ?
C93 C94 C95 N5 178.6(3) . . . . ?
C93 C94 C95 C102 -1.7(5) . . . . ?
C94 C93 C104 C103 -0.7(5) . . . . ?
C94 C95 C102 C101 178.5(3) . . . . ?
C94 C95 C102 C103 1.4(5) . . . . ?
C95 N5 C96 C97 175.0(4) . . . . ?
C95 N5 C96 C101 -3.6(4) . . . . ?
C95 C102 C103 C104 -0.7(5) . . . . ?
C96 N5 C95 C94 -176.9(4) . . . . ?
C96 N5 C95 C102 3.3(4) . . . . ?
C96 C97 C98 C38 178.5(4) . . . . ?
C96 C97 C98 C99 -2.2(6) . . . . ?
C96 C101 C102 C95 -0.5(4) . . . . ?
C96 C101 C102 C103 175.8(4) . . . . ?
C97 C96 C101 C100 2.0(6) . . . . ?
C97 C96 C101 C102 -176.2(4) . . . . ?
C97 C98 C99 C100 1.8(6) . . . . ?
C98 C99 C100 C101 0.6(6) . . . . ?
C99 C100 C101 C96 -2.4(5) . . . . ?
C99 C100 C101 C102 175.1(4) . . . . ?
C100 C101 C102 C95 -178.1(4) . . . . ?
C100 C101 C102 C103 -1.8(8) . . . . ?
C101 C96 C97 C98 0.4(6) . . . . ?
C101 C102 C103 C104 -176.7(4) . . . . ?
C102 C103 C104 C93 0.4(6) . . . . ?
C104 C93 C94 C95 1.3(5) . . . . ?
B1 N1 C1 C2 -178.5(4) . . . . ?
B1 N1 C1 C69 -1.3(7) . . . . ?
B1 N1 C4 C3 178.1(4) . . . . ?
B1 N1 C4 C5 1.5(6) . . . . ?
B1 N2 C6 C5 -2.0(5) . . . . ?
B1 N2 C6 C7 -178.0(3) . . . . ?
B1 N2 C9 C8 179.2(3) . . . . ?
B1 N2 C9 C18 8.6(6) . . . . ?
B2 N3 C76 C5 15.5(6) . . . . ?
B2 N3 C76 C77 -167.0(4) . . . . ?
B2 N3 C79 C78 167.2(3) . . . . ?
B2 N3 C79 C80 -17.6(5) . . . . ?
B2 N4 C81 C80 8.0(5) . . . . ?
B2 N4 C81 C82 -174.0(3) . . . . ?
B2 N4 C84 C83 174.1(3) . . . . ?
B2 N4 C84 C93 -2.7(6) . . . . ?
B3 N6 C35 C34 -9.5(6) . . . . ?
B3 N6 C35 C36 167.3(4) . . . . ?
B3 N6 C38 C37 -165.7(4) . . . . ?
B3 N6 C38 C98 11.2(7) . . . . ?
B3 N7 C30 C25 24.5(6) . . . . ?
B3 N7 C30 C31 -168.3(4) . . . . ?
B3 N7 C33 C32 170.8(4) . . . . ?
B3 N7 C33 C34 -13.1(6) . . . . ?
C10A C2 C3 C4 -161.8(11) . . . . ?
C10A C2 C3 C12 19.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
