# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2100668'
loop_
_audit_author_name
_audit_author_address
PPMM
;Northwest University
China
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-16
_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         '8(Cl), C124 H96 N8'
_chemical_formula_sum            'C124 H96 Cl8 N8'
_chemical_formula_weight         1981.68
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   18.7340(7)
_cell_length_b                   21.4715(8)
_cell_length_c                   66.271(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26657.3(18)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    90.0
_cell_measurement_theta_max      54.90
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7098
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS 2016/2'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.741
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            104927
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.998
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      90.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1998568
_diffrn_source_voltage           69.88
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17037
_reflns_number_total             23569
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.52(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         23569
_refine_ls_number_restraints     1485
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.1160
_refine_ls_restrained_S_all      1.279
_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          0.3104
_refine_ls_wR_factor_ref         0.3424
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.48(4)
 0.52(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
C64 \\sim C38 \\sim C41 \\sim C35 \\sim C60 \\sim C61 \\sim C31 \\sim C52 \\sim
C46 \\sim C28 \\sim C51 \\sim C40 \\sim N50 \\sim C53 \\sim C25 \\sim C58 \\sim
C59 \\sim C22 \\sim C63 \\sim C42 \\sim C32 \\sim C45 \\sim C57 \\sim C18 \\sim
C34 \\sim C54 \\sim C12 \\sim C30 \\sim C62 \\sim C37 \\sim C56 \\sim C55 \\sim
N33 \\sim N48 \\sim C27 \\sim C9 \\sim C49 \\sim C1 \\sim C5 \\sim C47 \\sim
C33 \\sim C44 \\sim C20 \\sim C24 \\sim C43 \\sim C17 \\sim C15 \\sim C3 \\sim
C39 \\sim C7 \\sim C10 \\sim C36 \\sim C14 \\sim N32 \\sim C11 \\sim C29 \\sim
C8 \\sim C13 \\sim C16 \\sim C4 \\sim C19 \\sim C6 \\sim C26 \\sim C21 \\sim C2
\\sim C23 \\sim C84 \\sim C81 \\sim C98 \\sim C82 \\sim C77 \\sim C96 \\sim C78
\\sim C93 \\sim C72 \\sim C95 \\sim C73 \\sim C92 \\sim N1 \\sim C74 \\sim C76
\\sim C80 \\sim C79 \\sim C83 \\sim C75 \\sim C87 \\sim N2 \\sim C68 \\sim C94
\\sim C90 \\sim C88 \\sim C89 \\sim C86 \\sim C69 \\sim C67 \\sim C70 \\sim C85
\\sim C91 \\sim C71: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C35, C38, C41, C64, C60, C61, C31, C52, C46, C28, C51, C40, N50, C53, C25,
 C58, C59, C22, C63, C42, C32, C45, C57, C18, C34, C54, C12, C30, C62, C37, C56,
  C55, N33, N48, C27, C9, C49, C1, C5, C47, C33, C44, C20, C24, C43, C17, C15,
 C3, C39, C7, C10, C36, C14, N32, C11, C29, C8, C13, C16, C4, C19, C6, C26, C21,
  C2, C23, C87, C81, C98, C82, C77, C96, C78, C93, C72, C95, C73, C92, N1, C74,
 C76, C80, C79, C83, C84, C75, N2, C68, C94, C90, C88, C89, C86, C69, C67, C70,
 C85, C91, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C74(HF,HG), C36(HQ,HR), C25(H11,H12), C87(H29,H30), C49(H35,H36), C37(H40,H41)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H), C60(HA), C19(HB), C21(HC), C2(HD), C6(HE), C98(HH), C84(HI), C78(HJ),
 C20(HK), C70(HL), C88(HM), C96(HN), C80(HO), C59(HP), C69(HS), C55(HT),
 C58(HU), C30(HV), C85(HW), C77(HX), C72(HY), C42(HZ), C90(H1), C18(H2),
 C32(H3), C45(H4), C34(H5), C63(H6), C68(H7), C64(H8), C43(H9), C73(H10),
 C56(H13), C61(H14), C28(H15), C93(H16), C92(H17), C51(H18), C94(H19), C31(H20),
  C67(H21), C16(H22), C62(H23), C1(H24), C27(H25), C9(H26), C5(H27), C83(H28),
 C52(H31), C29(H32), C44(H33), C8(H34), C4(H37), C17(H38), C79(H39), C7(H42),
 C15(H43), C3(H44), C10(H45)
5.c Fitted hexagon refined as free rotating group:
 C13(C19,C21,C23,C2,C6), C18(C32,C22,C45,C34,C12), C1(C27,N33,C9,C5,C33),
 C7(C15,C24,C3,C10,C14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 0.99457(9) 0.29748(10) 0.44847(3) 0.0789(5) Uani 1 1 d . . . . .
Cl02 Cl 0.49903(10) 0.79109(13) 0.61577(3) 0.0945(7) Uani 1 1 d . . . . .
Cl03 Cl 0.49204(9) 0.79156(13) 0.71858(3) 0.0950(7) Uani 1 1 d . . . . .
Cl04 Cl 0.69733(16) 0.49813(11) 0.56382(5) 0.1139(9) Uani 1 1 d . . . . .
Cl05 Cl 0.79887(19) 0.00804(12) 0.39513(5) 0.1226(9) Uani 1 1 d . . . . .
Cl06 Cl 0.70091(18) 0.49336(14) 0.77072(5) 0.1213(9) Uani 1 1 d . . . . .
C81 C 0.6664(3) 0.1632(3) 0.56049(9) 0.0508(12) Uani 1 1 d . U . . .
C38 C 0.8370(3) 0.6663(2) 0.61022(7) 0.0417(10) Uani 1 1 d . U . . .
N1 N 0.7900(3) 0.3250(2) 0.55230(7) 0.0499(10) Uani 1 1 d . U . . .
N32 N 0.7238(3) 0.1665(2) 0.71623(8) 0.0583(12) Uani 1 1 d . U . . .
C41 C 0.8177(2) 0.6168(2) 0.59646(6) 0.0371(9) Uani 1 1 d . U . . .
H H 0.775545 0.620252 0.588578 0.045 Uiso 1 1 calc R U . . .
C95 C 0.5809(2) 0.0560(2) 0.56232(8) 0.0401(10) Uani 1 1 d . U . . .
C60 C 0.8593(2) 0.5658(2) 0.59476(7) 0.0359(9) Uani 1 1 d . U . . .
HA H 0.846379 0.534303 0.585362 0.043 Uiso 1 1 calc R U . . .
C13 C 0.9220(2) 0.44015(16) 0.72809(6) 0.0520(12) Uani 1 1 d G U . . .
C19 C 0.8618(2) 0.43093(19) 0.73997(7) 0.089(2) Uani 1 1 d G U . . .
HB H 0.846971 0.462268 0.749178 0.107 Uiso 1 1 calc R U . . .
C21 C 0.8232(2) 0.3758(2) 0.73837(7) 0.0837(19) Uani 1 1 d G U . . .
HC H 0.782034 0.369544 0.746485 0.100 Uiso 1 1 calc R U . . .
C23 C 0.8448(2) 0.32999(17) 0.72489(7) 0.0576(13) Uani 1 1 d G U . . .
C2 C 0.9051(2) 0.33921(18) 0.71301(7) 0.0828(19) Uani 1 1 d G U . . .
HD H 0.919875 0.307865 0.703794 0.099 Uiso 1 1 calc R U . . .
C6 C 0.9437(2) 0.3943(2) 0.71461(7) 0.0778(17) Uani 1 1 d G U . . .
HE H 0.984813 0.400590 0.706486 0.093 Uiso 1 1 calc R U . . .
N48 N 0.7167(3) 0.1671(2) 0.61656(7) 0.0518(10) Uani 1 1 d . U . . .
C74 C 0.8302(3) 0.3842(3) 0.54575(9) 0.0537(13) Uani 1 1 d . U . . .
HF H 0.806898 0.421511 0.551541 0.064 Uiso 1 1 calc R U . . .
HG H 0.880106 0.382678 0.550628 0.064 Uiso 1 1 calc R U . . .
C98 C 0.6094(3) 0.1597(3) 0.57444(9) 0.0565(13) Uani 1 1 d . U . . .
HH H 0.599868 0.194053 0.583056 0.068 Uiso 1 1 calc R U . . .
C84 C 0.7728(4) 0.4197(3) 0.49183(12) 0.0704(16) Uani 1 1 d . U . . .
HI H 0.734962 0.441188 0.485304 0.084 Uiso 1 1 calc R U . . .
N50 N 0.7138(3) 0.8262(3) 0.61803(8) 0.0693(13) Uani 1 1 d . U . . .
C76 C 0.8288(3) 0.3872(2) 0.52354(10) 0.0562(13) Uani 1 1 d . U . . .
C71 C 0.5361(3) 0.0019(3) 0.43713(7) 0.0381(10) Uani 1 1 d . U . . .
N2 N 0.7795(3) 0.3355(2) 0.45223(7) 0.0508(10) Uani 1 1 d . U . . .
C78 C 0.6833(3) 0.2807(3) 0.56296(8) 0.0533(12) Uani 1 1 d . U . . .
HJ H 0.636715 0.286117 0.568341 0.064 Uiso 1 1 calc R U . . .
C20 C 0.7332(4) 0.0793(3) 0.65518(9) 0.0619(14) Uani 1 1 d . U . . .
HK H 0.771424 0.060152 0.648081 0.074 Uiso 1 1 calc R U . . .
C70 C 0.5556(3) 0.1065(3) 0.45236(10) 0.0597(13) Uani 1 1 d . U . . .
HL H 0.515135 0.099763 0.460715 0.072 Uiso 1 1 calc R U . . .
C88 C 0.7736(3) 0.2275(3) 0.44135(9) 0.0620(14) Uani 1 1 d . U . . .
HM H 0.796725 0.191384 0.436276 0.074 Uiso 1 1 calc R U . . .
C96 C 0.5677(3) 0.1073(3) 0.57569(8) 0.0524(12) Uani 1 1 d . U . . .
HN H 0.530263 0.104980 0.585341 0.063 Uiso 1 1 calc R U . . .
C80 C 0.8856(3) 0.3624(3) 0.51115(10) 0.0607(14) Uani 1 1 d . U . . .
HO H 0.926584 0.346424 0.517826 0.073 Uiso 1 1 calc R U . . .
C46 C 0.9212(2) 0.5578(2) 0.60649(6) 0.0345(9) Uani 1 1 d . U . . .
C59 C 0.9348(2) 0.3918(2) 0.59236(6) 0.0357(9) Uani 1 1 d . U . . .
HP H 0.973191 0.394284 0.583022 0.043 Uiso 1 1 calc R U . . .
C82 C 0.7111(3) 0.2193(3) 0.55927(9) 0.0552(13) Uani 1 1 d . U . . .
C36 C 0.6807(3) 0.1087(3) 0.71009(9) 0.0574(14) Uani 1 1 d . U . . .
HQ H 0.703884 0.070401 0.715201 0.069 Uiso 1 1 calc R U . . .
HR H 0.631686 0.110931 0.715637 0.069 Uiso 1 1 calc R U . . .
C69 C 0.5948(3) 0.1641(3) 0.45385(8) 0.0525(12) Uani 1 1 d . U . . .
HS H 0.578832 0.196103 0.462660 0.063 Uiso 1 1 calc R U . . .
C89 C 0.6990(3) 0.2299(3) 0.44452(8) 0.0498(12) Uani 1 1 d . U . . .
C55 C 0.7861(3) 0.1614(3) 0.61013(9) 0.0549(13) Uani 1 1 d . U . . .
HT H 0.807278 0.121835 0.607844 0.066 Uiso 1 1 calc R U . . .
C58 C 0.8611(2) 0.4375(2) 0.61792(7) 0.0395(10) Uani 1 1 d . U . . .
HU H 0.850203 0.471119 0.626720 0.047 Uiso 1 1 calc R U . . .
C39 C 0.6788(3) 0.1085(3) 0.68721(9) 0.0565(13) Uani 1 1 d . U . . .
C75 C 0.8257(4) 0.3926(3) 0.48065(10) 0.0597(14) Uani 1 1 d . U . . .
C91 C 0.5762(3) 0.0617(2) 0.43905(8) 0.0442(11) Uani 1 1 d . U . . .
C30 C 0.7209(3) 0.2806(3) 0.61498(10) 0.0616(15) Uani 1 1 d . U . . .
HV H 0.700007 0.320583 0.616751 0.074 Uiso 1 1 calc R U . . .
C85 C 0.6382(3) 0.0708(2) 0.42760(9) 0.0508(12) Uani 1 1 d . U . . .
HW H 0.653883 0.039022 0.418661 0.061 Uiso 1 1 calc R U . . .
C54 C 0.7943(3) 0.2733(2) 0.60906(7) 0.0432(11) Uani 1 1 d . U . . .
C77 C 0.6838(3) 0.1096(3) 0.54948(9) 0.0590(13) Uani 1 1 d . U . . .
HX H 0.725321 0.109594 0.541240 0.071 Uiso 1 1 calc R U . . .
C72 C 0.6423(3) 0.0570(3) 0.55035(9) 0.0603(14) Uani 1 1 d . U . . .
HY H 0.655268 0.021163 0.542792 0.072 Uiso 1 1 calc R U . . .
C42 C 0.8957(2) 0.3366(2) 0.59362(7) 0.0367(9) Uani 1 1 d . U . . .
HZ H 0.909007 0.301888 0.585590 0.044 Uiso 1 1 calc R U . . .
C26 C 0.8033(3) 0.2729(3) 0.72305(9) 0.0559(13) Uani 1 1 d . U . . .
C90 C 0.6677(3) 0.2847(3) 0.44850(10) 0.0618(15) Uani 1 1 d . U . . .
H1 H 0.617032 0.286596 0.448959 0.074 Uiso 1 1 calc R U . . .
C18 C 0.7132(2) 0.9185(2) 0.67972(7) 0.090(2) Uani 1 1 d G U . . .
H2 H 0.748232 0.940631 0.687209 0.108 Uiso 1 1 calc R U . . .
C32 C 0.7152(3) 0.9190(2) 0.65876(7) 0.092(2) Uani 1 1 d G U . . .
H3 H 0.751536 0.941432 0.651913 0.111 Uiso 1 1 calc R U . . .
C22 C 0.6639(3) 0.8866(2) 0.64781(5) 0.0777(17) Uani 1 1 d G U . . .
C45 C 0.6107(2) 0.8537(2) 0.65782(6) 0.0770(18) Uani 1 1 d G U . . .
H4 H 0.575729 0.831533 0.650336 0.092 Uiso 1 1 calc R U . . .
C34 C 0.6088(2) 0.85320(19) 0.67879(6) 0.0722(16) Uani 1 1 d G U . . .
H5 H 0.572424 0.830730 0.685632 0.087 Uiso 1 1 calc R U . . .
C12 C 0.6600(3) 0.8856(2) 0.68974(5) 0.0705(16) Uani 1 1 d G U . . .
C63 C 0.8204(3) 0.3843(2) 0.61850(7) 0.0409(10) Uani 1 1 d . U . . .
H6 H 0.780065 0.382836 0.627158 0.049 Uiso 1 1 calc R U . . .
C68 C 0.7046(3) 0.3362(3) 0.45181(11) 0.0654(15) Uani 1 1 d . U . . .
H7 H 0.680055 0.374337 0.453945 0.078 Uiso 1 1 calc R U . . .
C64 C 0.8969(3) 0.6574(2) 0.62225(7) 0.0429(10) Uani 1 1 d . U . . .
H8 H 0.909510 0.688447 0.631807 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9622(3) 0.5005(3) 0.72825(8) 0.0555(13) Uani 1 1 d . U . . .
C43 C 0.6204(3) 0.1294(3) 0.67661(10) 0.0626(14) Uani 1 1 d . U . . .
H9 H 0.579253 0.141059 0.684078 0.075 Uiso 1 1 calc R U . . .
C40 C 0.9628(3) 0.4996(3) 0.60496(8) 0.0499(12) Uani 1 1 d . U . . .
C73 C 0.7248(3) 0.3306(3) 0.55861(8) 0.0510(12) Uani 1 1 d . U . . .
H10 H 0.705335 0.371114 0.560237 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6704(4) 0.8837(3) 0.62451(10) 0.0716(17) Uani 1 1 d . U . . .
H11 H 0.622197 0.881683 0.618449 0.086 Uiso 1 1 calc R U . . .
H12 H 0.694201 0.921857 0.619529 0.086 Uiso 1 1 calc R U . . .
C56 C 0.6826(3) 0.2270(3) 0.61795(10) 0.0622(15) Uani 1 1 d . U . . .
H13 H 0.633110 0.229424 0.620948 0.075 Uiso 1 1 calc R U . . .
C61 C 0.9376(2) 0.6060(2) 0.62075(6) 0.0346(9) Uani 1 1 d . U . . .
H14 H 0.977947 0.601540 0.629297 0.042 Uiso 1 1 calc R U . . .
C28 C 0.7819(4) 0.8314(3) 0.62139(9) 0.0633(14) Uani 1 1 d . U . . .
H15 H 0.801207 0.869642 0.626048 0.076 Uiso 1 1 calc R U . . .
C93 C 0.7826(3) 0.2181(3) 0.55357(8) 0.0494(12) Uani 1 1 d . U . . .
H16 H 0.806563 0.179402 0.551914 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7960(3) 0.7240(3) 0.61234(8) 0.0497(11) Uani 1 1 d . U . . .
C47 C 0.6724(3) 0.1072(3) 0.64512(8) 0.0505(12) Uani 1 1 d . U . . .
C92 C 0.8177(3) 0.2719(3) 0.55042(8) 0.0504(12) Uani 1 1 d . U . . .
H17 H 0.866490 0.269714 0.546538 0.060 Uiso 1 1 calc R U . . .
C51 C 0.6824(3) 0.7751(3) 0.61350(9) 0.0611(14) Uani 1 1 d . U . . .
H18 H 0.631849 0.773694 0.612377 0.073 Uiso 1 1 calc R U . . .
C94 C 0.8114(3) 0.2824(3) 0.44622(10) 0.0639(15) Uani 1 1 d . U . . .
H19 H 0.861969 0.281791 0.445210 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8263(4) 0.7803(3) 0.61810(9) 0.0596(14) Uani 1 1 d . U . . .
H20 H 0.876532 0.783918 0.619765 0.072 Uiso 1 1 calc R U . . .
C53 C 0.9194(3) 0.4429(2) 0.60431(7) 0.0436(11) Uani 1 1 d . U . . .
C67 C 0.6772(3) 0.1261(3) 0.42919(9) 0.0524(12) Uani 1 1 d . U . . .
H21 H 0.718683 0.131697 0.421142 0.063 Uiso 1 1 calc R U . . .
C16 C 0.8350(4) 0.2127(3) 0.72185(13) 0.0740(18) Uani 1 1 d . U . . .
H22 H 0.884973 0.207223 0.723588 0.089 Uiso 1 1 calc R U . . .
C62 C 0.8245(3) 0.2175(3) 0.60707(8) 0.0524(12) Uani 1 1 d . U . . .
H23 H 0.873476 0.215188 0.603482 0.063 Uiso 1 1 calc R U . . .
C1 C 0.81875(17) 0.7777(2) 0.72413(12) 0.108(3) Uani 1 1 d G U . . .
H24 H 0.868902 0.781274 0.725899 0.130 Uiso 1 1 calc R U . . .
C27 C 0.7784(2) 0.83024(17) 0.71964(11) 0.114(3) Uani 1 1 d G U . . .
H25 H 0.800909 0.869668 0.718341 0.136 Uiso 1 1 calc R U . . .
N33 N 0.7050(2) 0.82506(16) 0.71704(9) 0.0806(16) Uani 1 1 d G U . . .
C9 C 0.67197(16) 0.7674(2) 0.71894(8) 0.0704(16) Uani 1 1 d G U . . .
H26 H 0.621815 0.763836 0.717162 0.085 Uiso 1 1 calc R U . . .
C5 C 0.7124(2) 0.71487(16) 0.72342(8) 0.0608(14) Uani 1 1 d G U . . .
H27 H 0.689807 0.675442 0.724720 0.073 Uiso 1 1 calc R U . . .
C33 C 0.7857(2) 0.72005(18) 0.72602(9) 0.0772(18) Uani 1 1 d G U . . .
C83 C 0.8848(3) 0.3603(3) 0.48994(9) 0.0578(13) Uani 1 1 d . U . . .
H28 H 0.920319 0.339277 0.482316 0.069 Uiso 1 1 calc R U . . .
C87 C 0.8199(4) 0.3897(3) 0.45877(10) 0.0670(16) Uani 1 1 d . U . . .
H29 H 0.796208 0.427882 0.453781 0.080 Uiso 1 1 calc R U . . .
H30 H 0.868361 0.388016 0.452819 0.080 Uiso 1 1 calc R U . . .
C52 C 0.7213(3) 0.7236(3) 0.61034(8) 0.0551(13) Uani 1 1 d . U . . .
H31 H 0.697931 0.686003 0.606665 0.066 Uiso 1 1 calc R U . . .
C29 C 0.7904(4) 0.1624(3) 0.71803(13) 0.083(2) Uani 1 1 d . U . . .
H32 H 0.811486 0.122372 0.716711 0.099 Uiso 1 1 calc R U . . .
C44 C 0.6174(3) 0.1348(3) 0.65551(9) 0.0604(14) Uani 1 1 d . U . . .
H33 H 0.579750 0.156115 0.648853 0.072 Uiso 1 1 calc R U . . .
C8 C 0.6925(4) 0.2184(3) 0.71738(13) 0.0734(17) Uani 1 1 d . U . . .
H34 H 0.642186 0.220049 0.715720 0.088 Uiso 1 1 calc R U . . .
C49 C 0.6732(4) 0.1124(3) 0.62225(8) 0.0592(14) Uani 1 1 d . U . . .
H35 H 0.693816 0.074165 0.616276 0.071 Uiso 1 1 calc R U . . .
H36 H 0.623920 0.117350 0.617104 0.071 Uiso 1 1 calc R U . . .
C86 C 0.6562(3) 0.1727(3) 0.44234(8) 0.0475(11) Uani 1 1 d . U . . .
C4 C 0.7293(3) 0.2728(3) 0.72099(11) 0.0654(16) Uani 1 1 d . U . . .
H37 H 0.703732 0.310898 0.722084 0.079 Uiso 1 1 calc R U . . .
C57 C 0.8370(3) 0.3321(2) 0.60661(7) 0.0412(10) Uani 1 1 d . U . . .
C17 C 0.7310(4) 0.0830(3) 0.67572(9) 0.0574(13) Uani 1 1 d . U . . .
H38 H 0.770441 0.065764 0.682763 0.069 Uiso 1 1 calc R U . . .
C79 C 0.7745(3) 0.4158(2) 0.51301(10) 0.0590(14) Uani 1 1 d . U . . .
H39 H 0.736366 0.433819 0.520432 0.071 Uiso 1 1 calc R U . . .
C37 C 0.6589(4) 0.8786(4) 0.71206(11) 0.0792(19) Uani 1 1 d . U . . .
H40 H 0.677197 0.916914 0.718602 0.095 Uiso 1 1 calc R U . . .
H41 H 0.609594 0.871126 0.716839 0.095 Uiso 1 1 calc R U . . .
C7 C 0.9273(2) 0.6040(2) 0.74382(7) 0.0771(18) Uani 1 1 d G U . . .
H42 H 0.965251 0.600716 0.753271 0.092 Uiso 1 1 calc R U . . .
C15 C 0.8854(3) 0.65734(19) 0.74328(7) 0.086(2) Uani 1 1 d G U . . .
H43 H 0.894658 0.690579 0.752369 0.103 Uiso 1 1 calc R U . . .
C24 C 0.8299(3) 0.6621(2) 0.72944(8) 0.0804(19) Uani 1 1 d G U . . .
C3 C 0.8163(3) 0.6134(3) 0.71614(8) 0.099(2) Uani 1 1 d G U . . .
H44 H 0.778384 0.616679 0.706689 0.119 Uiso 1 1 calc R U . . .
C10 C 0.8582(3) 0.5601(2) 0.71668(8) 0.099(2) Uani 1 1 d G U . . .
H45 H 0.848976 0.526815 0.707591 0.119 Uiso 1 1 calc R U . . .
C14 C 0.9138(3) 0.55532(19) 0.73052(7) 0.0714(17) Uani 1 1 d G 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
C81 C98 1.415(8) . ?
C81 C82 1.469(8) . ?
C81 C77 1.402(9) . ?
C38 C41 1.446(7) . ?
C38 C64 1.390(7) . ?
C38 C35 1.464(7) . ?
N1 C74 1.539(7) . ?
N1 C73 1.297(8) . ?
N1 C92 1.259(8) . ?
N32 C36 1.536(7) . ?
N32 C29 1.256(10) . ?
N32 C8 1.262(9) . ?
C41 H 0.9500 . ?
C41 C60 1.349(7) . ?
C95 C71 1.500(7) 4_556 ?
C95 C96 1.434(8) . ?
C95 C72 1.397(7) . ?
C60 HA 0.9500 . ?
C60 C46 1.406(6) . ?
C13 C19 1.3900 . ?
C13 C6 1.3900 . ?
C13 C11 1.498(8) . ?
C19 HB 0.9500 . ?
C19 C21 1.3900 . ?
C21 HC 0.9500 . ?
C21 C23 1.3900 . ?
C23 C2 1.3900 . ?
C23 C26 1.457(7) . ?
C2 HD 0.9500 . ?
C2 C6 1.3900 . ?
C6 HE 0.9500 . ?
N48 C55 1.372(8) . ?
N48 C56 1.440(8) . ?
N48 C49 1.478(8) . ?
C74 HF 0.9900 . ?
C74 HG 0.9900 . ?
C74 C76 1.474(9) . ?
C98 HH 0.9500 . ?
C98 C96 1.373(8) . ?
C84 HI 0.9500 . ?
C84 C75 1.368(10) . ?
C84 C79 1.407(10) . ?
N50 C25 1.538(8) . ?
N50 C28 1.300(10) . ?
N50 C51 1.280(10) . ?
C76 C80 1.446(9) . ?
C76 C79 1.378(8) . ?
C71 C71 1.356(10) 2_655 ?
C71 C91 1.493(8) . ?
N2 C68 1.403(8) . ?
N2 C94 1.348(9) . ?
N2 C87 1.454(8) . ?
C78 HJ 0.9500 . ?
C78 C82 1.438(9) . ?
C78 C73 1.354(8) . ?
C20 HK 0.9500 . ?
C20 C47 1.450(9) . ?
C20 C17 1.364(8) . ?
C70 HL 0.9500 . ?
C70 C69 1.443(8) . ?
C70 C91 1.361(8) . ?
C88 HM 0.9500 . ?
C88 C89 1.414(9) . ?
C88 C94 1.412(9) . ?
C96 HN 0.9500 . ?
C80 HO 0.9500 . ?
C80 C83 1.407(9) . ?
C46 C40 1.476(8) . ?
C46 C61 1.435(6) . ?
C59 HP 0.9500 . ?
C59 C42 1.394(6) . ?
C59 C53 1.384(7) . ?
C82 C93 1.392(9) . ?
C36 HQ 0.9900 . ?
C36 HR 0.9900 . ?
C36 C39 1.516(9) . ?
C69 HS 0.9500 . ?
C69 C86 1.392(8) . ?
C89 C90 1.341(9) . ?
C89 C86 1.473(8) . ?
C55 HT 0.9500 . ?
C55 C62 1.417(8) . ?
C58 HU 0.9500 . ?
C58 C63 1.374(6) . ?
C58 C53 1.420(6) . ?
C39 C43 1.376(9) . ?
C39 C17 1.354(9) . ?
C75 C83 1.444(9) . ?
C75 C87 1.455(9) . ?
C91 C85 1.401(7) . ?
C30 HV 0.9500 . ?
C30 C54 1.439(8) . ?
C30 C56 1.370(8) . ?
C85 HW 0.9500 . ?
C85 C67 1.398(8) . ?
C54 C62 1.331(8) . ?
C54 C57 1.504(6) . ?
C77 HX 0.9500 . ?
C77 C72 1.372(9) . ?
C72 HY 0.9500 . ?
C42 HZ 0.9500 . ?
C42 C57 1.399(6) . ?
C26 C16 1.425(9) . ?
C26 C4 1.393(9) . ?
C90 H1 0.9500 . ?
C90 C68 1.324(9) . ?
C18 H2 0.9500 . ?
C18 C32 1.3900 . ?
C18 C12 1.3900 . ?
C32 H3 0.9500 . ?
C32 C22 1.3900 . ?
C22 C45 1.3900 . ?
C22 C25 1.550(7) . ?
C45 H4 0.9500 . ?
C45 C34 1.3900 . ?
C34 H5 0.9500 . ?
C34 C12 1.3900 . ?
C12 C37 1.487(8) . ?
C63 H6 0.9500 . ?
C63 C57 1.406(7) . ?
C68 H7 0.9500 . ?
C64 H8 0.9500 . ?
C64 C61 1.343(7) . ?
C11 C11 1.417(12) 2_765 ?
C11 C14 1.494(7) . ?
C43 H9 0.9500 . ?
C43 C44 1.404(8) . ?
C40 C40 1.395(11) 2_765 ?
C40 C53 1.465(8) . ?
C73 H10 0.9500 . ?
C25 H11 0.9900 . ?
C25 H12 0.9900 . ?
C56 H13 0.9500 . ?
C61 H14 0.9500 . ?
C28 H15 0.9500 . ?
C28 C31 1.395(9) . ?
C93 H16 0.9500 . ?
C93 C92 1.347(8) . ?
C35 C31 1.389(9) . ?
C35 C52 1.405(9) . ?
C47 C44 1.373(9) . ?
C47 C49 1.520(8) . ?
C92 H17 0.9500 . ?
C51 H18 0.9500 . ?
C51 C52 1.342(9) . ?
C94 H19 0.9500 . ?
C31 H20 0.9500 . ?
C67 H21 0.9500 . ?
C67 C86 1.384(8) . ?
C16 H22 0.9500 . ?
C16 C29 1.391(10) . ?
C62 H23 0.9500 . ?
C1 H24 0.9500 . ?
C1 C27 1.3900 . ?
C1 C33 1.3900 . ?
C27 H25 0.9500 . ?
C27 N33 1.3900 . ?
N33 C9 1.3900 . ?
N33 C37 1.475(7) . ?
C9 H26 0.9500 . ?
C9 C5 1.3900 . ?
C5 H27 0.9500 . ?
C5 C33 1.3900 . ?
C33 C24 1.511(4) . ?
C83 H28 0.9500 . ?
C87 H29 0.9900 . ?
C87 H30 0.9900 . ?
C52 H31 0.9500 . ?
C29 H32 0.9500 . ?
C44 H33 0.9500 . ?
C8 H34 0.9500 . ?
C8 C4 1.376(10) . ?
C49 H35 0.9900 . ?
C49 H36 0.9900 . ?
C4 H37 0.9500 . ?
C17 H38 0.9500 . ?
C79 H39 0.9500 . ?
C37 H40 0.9900 . ?
C37 H41 0.9900 . ?
C7 H42 0.9500 . ?
C7 C15 1.3900 . ?
C7 C14 1.3900 . ?
C15 H43 0.9500 . ?
C15 C24 1.3900 . ?
C24 C3 1.3900 . ?
C3 H44 0.9500 . ?
C3 C10 1.3900 . ?
C10 H45 0.9500 . ?
C10 C14 1.3900 . ?

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
C98 C81 C82 120.7(5) . . ?
C77 C81 C98 118.2(5) . . ?
C77 C81 C82 120.8(5) . . ?
C41 C38 C35 123.4(4) . . ?
C64 C38 C41 117.5(4) . . ?
C64 C38 C35 119.1(4) . . ?
C73 N1 C74 118.4(5) . . ?
C92 N1 C74 121.2(5) . . ?
C92 N1 C73 120.2(5) . . ?
C29 N32 C36 119.3(6) . . ?
C8 N32 C36 119.1(6) . . ?
C8 N32 C29 121.2(6) . . ?
C38 C41 H 119.8 . . ?
C60 C41 C38 120.3(4) . . ?
C60 C41 H 119.8 . . ?
C96 C95 C71 121.6(4) . 4_556 ?
C72 C95 C71 119.1(5) . 4_556 ?
C72 C95 C96 118.8(5) . . ?
C41 C60 HA 119.1 . . ?
C41 C60 C46 121.9(4) . . ?
C46 C60 HA 119.1 . . ?
C19 C13 C6 120.0 . . ?
C19 C13 C11 121.8(3) . . ?
C6 C13 C11 118.1(3) . . ?
C13 C19 HB 120.0 . . ?
C13 C19 C21 120.0 . . ?
C21 C19 HB 120.0 . . ?
C19 C21 HC 120.0 . . ?
C19 C21 C23 120.0 . . ?
C23 C21 HC 120.0 . . ?
C21 C23 C26 119.5(3) . . ?
C2 C23 C21 120.0 . . ?
C2 C23 C26 120.4(3) . . ?
C23 C2 HD 120.0 . . ?
C23 C2 C6 120.0 . . ?
C6 C2 HD 120.0 . . ?
C13 C6 HE 120.0 . . ?
C2 C6 C13 120.0 . . ?
C2 C6 HE 120.0 . . ?
C55 N48 C56 121.3(5) . . ?
C55 N48 C49 122.1(5) . . ?
C56 N48 C49 116.7(5) . . ?
N1 C74 HF 110.1 . . ?
N1 C74 HG 110.1 . . ?
N1 C74 H29 48.4(3) . 2_556 ?
HF C74 HG 108.4 . . ?
HF C74 H29 71.1 . 2_556 ?
HG C74 H29 97.1 . 2_556 ?
C76 C74 N1 108.0(4) . . ?
C76 C74 HF 110.1 . . ?
C76 C74 HG 110.1 . . ?
C76 C74 H29 150.0(3) . 2_556 ?
C81 C98 HH 119.6 . . ?
C96 C98 C81 120.9(5) . . ?
C96 C98 HH 119.6 . . ?
C75 C84 HI 120.0 . . ?
C75 C84 C79 119.9(6) . . ?
C79 C84 HI 120.0 . . ?
C28 N50 C25 113.7(7) . . ?
C51 N50 C25 120.7(6) . . ?
C51 N50 C28 124.3(6) . . ?
C80 C76 C74 122.6(6) . . ?
C79 C76 C74 122.6(6) . . ?
C79 C76 C80 114.8(6) . . ?
C95 C71 C91 115.5(4) 4_556 . ?
C71 C71 C95 120.6(6) 2_655 4_556 ?
C71 C71 C91 123.5(6) 2_655 . ?
C68 N2 C87 121.2(5) . . ?
C94 N2 C68 116.5(5) . . ?
C94 N2 C87 122.3(5) . . ?
C82 C78 HJ 120.6 . . ?
C73 C78 HJ 120.6 . . ?
C73 C78 C82 118.8(5) . . ?
HK C20 H3 87.3 . 3_565 ?
C47 C20 HK 122.9 . . ?
C47 C20 H3 38.1(4) . 3_565 ?
C17 C20 HK 122.9 . . ?
C17 C20 H3 146.9(4) . 3_565 ?
C17 C20 C47 114.2(6) . . ?
C69 C70 HL 119.8 . . ?
C91 C70 HL 119.8 . . ?
C91 C70 C69 120.4(5) . . ?
C89 C88 HM 122.2 . . ?
C94 C88 HM 122.2 . . ?
C94 C88 C89 115.6(6) . . ?
C95 C96 HN 120.2 . . ?
C98 C96 C95 119.6(5) . . ?
C98 C96 HN 120.2 . . ?
C76 C80 HO 117.6 . . ?
C76 C80 H28 41.1(3) . 2_556 ?
HO C80 H28 83.7 . 2_556 ?
C83 C80 C76 124.8(6) . . ?
C83 C80 HO 117.6 . . ?
C83 C80 H28 148.7(3) . 2_556 ?
C60 C46 C40 120.0(4) . . ?
C60 C46 C61 116.9(4) . . ?
C61 C46 C40 122.9(4) . . ?
C42 C59 HP 119.0 . . ?
C53 C59 HP 119.0 . . ?
C53 C59 C42 121.9(4) . . ?
C78 C82 C81 122.4(5) . . ?
C93 C82 C81 123.3(6) . . ?
C93 C82 C78 114.3(5) . . ?
N32 C36 HQ 110.5 . . ?
N32 C36 HR 110.5 . . ?
N32 C36 H41 93.9(3) . 3_565 ?
HQ C36 HR 108.7 . . ?
HQ C36 H41 135.3 . 3_565 ?
HR C36 H41 96.0 . 3_565 ?
C39 C36 N32 106.2(5) . . ?
C39 C36 HQ 110.5 . . ?
C39 C36 HR 110.5 . . ?
C39 C36 H41 24.9(4) . 3_565 ?
C70 C69 HS 120.1 . . ?
C86 C69 C70 119.8(5) . . ?
C86 C69 HS 120.1 . . ?
C88 C89 C86 119.5(6) . . ?
C90 C89 C88 119.6(6) . . ?
C90 C89 C86 120.8(5) . . ?
N48 C55 HT 121.7 . . ?
N48 C55 C62 116.7(5) . . ?
C62 C55 HT 121.7 . . ?
C63 C58 HU 119.6 . . ?
C63 C58 C53 120.8(4) . . ?
C53 C58 HU 119.6 . . ?
C43 C39 C36 121.9(6) . . ?
C17 C39 C36 123.1(6) . . ?
C17 C39 C43 114.7(6) . . ?
C84 C75 C83 121.9(6) . . ?
C84 C75 C87 120.3(6) . . ?
C83 C75 C87 117.5(7) . . ?
C70 C91 C71 121.4(5) . . ?
C70 C91 C85 119.2(5) . . ?
C85 C91 C71 119.4(5) . . ?
HV C30 H31 71.8 . 3_565 ?
C54 C30 HV 121.7 . . ?
C54 C30 H31 94.2(3) . 3_565 ?
C56 C30 HV 121.7 . . ?
C56 C30 C54 116.5(6) . . ?
C56 C30 H31 104.8(4) . 3_565 ?
C91 C85 HW 119.6 . . ?
C91 C85 C67 120.7(5) . . ?
C67 C85 HW 119.6 . . ?
C30 C54 C57 116.5(5) . . ?
C62 C54 C30 122.1(5) . . ?
C62 C54 C57 121.2(5) . . ?
C81 C77 HX 119.3 . . ?
C72 C77 C81 121.4(5) . . ?
C72 C77 HX 119.3 . . ?
C95 C72 HY 119.9 . . ?
C77 C72 C95 120.2(6) . . ?
C77 C72 HY 119.9 . . ?
C59 C42 HZ 119.7 . . ?
C59 C42 C57 120.6(4) . . ?
C57 C42 HZ 119.7 . . ?
C16 C26 C23 122.9(5) . . ?
C4 C26 C23 122.8(6) . . ?
C4 C26 C16 114.1(6) . . ?
C89 C90 H1 118.8 . . ?
C68 C90 C89 122.5(6) . . ?
C68 C90 H1 118.8 . . ?
C32 C18 H2 120.0 . . ?
C32 C18 C12 120.0 . . ?
C12 C18 H2 120.0 . . ?
C18 C32 H3 120.0 . . ?
C18 C32 C22 120.0 . . ?
C22 C32 H3 120.0 . . ?
C32 C22 C25 119.1(4) . . ?
C45 C22 C32 120.0 . . ?
C45 C22 C25 120.8(4) . . ?
C22 C45 H4 120.0 . . ?
C22 C45 C34 120.0 . . ?
C22 C45 H33 71.36(15) . 3_565 ?
H4 C45 H33 50.2 . 3_565 ?
C34 C45 H4 120.0 . . ?
C34 C45 H33 163.63(16) . 3_565 ?
C45 C34 H5 120.0 . . ?
C45 C34 H9 15.71(16) . 3_565 ?
H5 C34 H9 109.0 . 3_565 ?
C12 C34 C45 120.0 . . ?
C12 C34 H5 120.0 . . ?
C12 C34 H9 129.61(15) . 3_565 ?
C18 C12 C37 122.4(5) . . ?
C34 C12 C18 120.0 . . ?
C34 C12 C37 117.4(5) . . ?
C58 C63 H6 119.2 . . ?
C58 C63 C57 121.7(4) . . ?
C57 C63 H6 119.2 . . ?
N2 C68 H7 119.4 . . ?
C90 C68 N2 121.2(6) . . ?
C90 C68 H7 119.4 . . ?
C38 C64 H8 119.0 . . ?
C61 C64 C38 121.9(4) . . ?
C61 C64 H8 119.0 . . ?
C11 C11 C13 119.3(7) 2_765 . ?
C11 C11 C14 128.2(8) 2_765 . ?
C14 C11 C13 112.2(4) . . ?
C39 C43 H9 117.7 . . ?
C39 C43 C44 124.6(6) . . ?
C44 C43 H9 117.7 . . ?
C46 C40 C53 114.4(4) . . ?
C40 C40 C46 121.2(7) 2_765 . ?
C40 C40 C53 124.3(8) 2_765 . ?
N1 C73 C78 122.5(5) . . ?
N1 C73 H10 118.8 . . ?
C78 C73 H10 118.8 . . ?
N50 C25 C22 110.6(5) . . ?
N50 C25 H11 109.5 . . ?
N50 C25 H12 109.5 . . ?
N50 C25 H35 85.9(3) . 3_565 ?
C22 C25 H11 109.5 . . ?
C22 C25 H12 109.5 . . ?
C22 C25 H35 157.7(3) . 3_565 ?
H11 C25 H12 108.1 . . ?
H11 C25 H35 49.0 . 3_565 ?
H12 C25 H35 77.0 . 3_565 ?
N48 C56 H13 119.7 . . ?
C30 C56 N48 120.6(5) . . ?
C30 C56 H13 119.7 . . ?
C46 C61 H14 119.4 . . ?
C64 C61 C46 121.3(4) . . ?
C64 C61 H14 119.4 . . ?
N50 C28 H15 120.2 . . ?
N50 C28 C31 119.5(6) . . ?
C31 C28 H15 120.2 . . ?
C82 C93 HM 48.1(3) . 2_556 ?
C82 C93 H16 120.1 . . ?
H16 C93 HM 101.4 . 2_556 ?
C92 C93 HM 118.0(3) . 2_556 ?
C92 C93 C82 119.8(6) . . ?
C92 C93 H16 120.1 . . ?
C31 C35 C38 123.2(5) . . ?
C31 C35 C52 116.0(5) . . ?
C52 C35 C38 120.6(5) . . ?
C20 C47 C49 118.7(6) . . ?
C44 C47 C20 122.5(5) . . ?
C44 C47 C49 118.4(6) . . ?
N1 C92 C93 124.1(5) . . ?
N1 C92 H17 118.0 . . ?
N1 C92 H19 83.2(3) . 2_556 ?
C93 C92 H17 118.0 . . ?
C93 C92 H19 59.3(3) . 2_556 ?
H17 C92 H19 132.1 . 2_556 ?
N50 C51 H18 120.2 . . ?
N50 C51 C52 119.6(6) . . ?
C52 C51 H18 120.2 . . ?
N2 C94 C88 123.5(6) . . ?
N2 C94 H19 118.3 . . ?
C88 C94 H19 118.3 . . ?
C28 C31 C35 118.9(6) . . ?
C28 C31 H20 120.6 . . ?
C35 C31 H20 120.6 . . ?
C59 C53 C58 117.3(4) . . ?
C59 C53 C40 124.1(4) . . ?
C58 C53 C40 118.4(5) . . ?
C85 C67 H21 119.6 . . ?
C86 C67 C85 120.9(5) . . ?
C86 C67 H21 119.6 . . ?
C26 C16 H22 121.2 . . ?
C26 C16 H24 68.8(4) . 3_565 ?
H22 C16 H24 116.3 . 3_565 ?
C29 C16 C26 117.6(6) . . ?
C29 C16 H22 121.2 . . ?
C29 C16 H24 84.4(5) . 3_565 ?
C55 C62 H23 118.8 . . ?
C54 C62 C55 122.3(5) . . ?
C54 C62 H23 118.8 . . ?
C27 C1 H24 120.0 . . ?
C27 C1 C33 120.0 . . ?
C33 C1 H24 120.0 . . ?
C1 C27 H25 120.0 . . ?
N33 C27 C1 120.0 . . ?
N33 C27 H25 120.0 . . ?
C27 N33 C9 120.0 . . ?
C27 N33 C37 122.9(5) . . ?
C9 N33 C37 117.1(5) . . ?
N33 C9 H26 120.0 . . ?
N33 C9 H34 86.3(2) . 3_565 ?
H26 C9 H34 69.0 . 3_565 ?
C5 C9 N33 120.0 . . ?
C5 C9 H26 120.0 . . ?
C5 C9 H34 114.95(19) . 3_565 ?
C9 C5 H27 120.0 . . ?
C9 C5 C33 120.0 . . ?
C9 C5 H37 63.11(19) . 3_565 ?
H27 C5 H37 94.7 . 3_565 ?
C33 C5 H27 120.0 . . ?
C33 C5 H37 111.7(2) . 3_565 ?
C1 C33 C24 120.3(3) . . ?
C5 C33 C1 120.0 . . ?
C5 C33 C24 119.6(3) . . ?
C80 C83 HO 30.0(4) . 2_556 ?
C80 C83 C75 114.8(6) . . ?
C80 C83 H28 122.6 . . ?
C75 C83 HO 97.6(4) . 2_556 ?
C75 C83 H28 122.6 . . ?
H28 C83 HO 132.9 . 2_556 ?
N2 C87 HG 84.1(3) . 2_556 ?
N2 C87 C75 111.8(5) . . ?
N2 C87 H29 109.3 . . ?
N2 C87 H30 109.3 . . ?
C75 C87 HG 31.3(4) . 2_556 ?
C75 C87 H29 109.3 . . ?
C75 C87 H30 109.3 . . ?
H29 C87 HG 107.0 . 2_556 ?
H29 C87 H30 107.9 . . ?
H30 C87 HG 135.3 . 2_556 ?
C35 C52 H31 119.3 . . ?
C51 C52 C35 121.5(6) . . ?
C51 C52 H31 119.3 . . ?
N32 C29 C16 124.1(7) . . ?
N32 C29 H25 67.2(5) . 3_565 ?
N32 C29 H32 118.0 . . ?
C16 C29 H25 93.6(5) . 3_565 ?
C16 C29 H32 118.0 . . ?
H32 C29 H25 110.3 . 3_565 ?
C43 C44 H33 122.1 . . ?
C47 C44 C43 115.7(6) . . ?
C47 C44 H33 122.1 . . ?
N32 C8 H34 119.1 . . ?
N32 C8 C4 121.9(6) . . ?
C4 C8 H34 119.1 . . ?
N48 C49 H11 66.3(3) . 3_565 ?
N48 C49 H12 66.5(3) . 3_565 ?
N48 C49 C47 108.6(4) . . ?
N48 C49 H35 110.0 . . ?
N48 C49 H36 110.0 . . ?
H11 C49 H12 0.9 3_565 3_565 ?
C47 C49 H11 154.4(4) . 3_565 ?
C47 C49 H12 153.6(4) . 3_565 ?
C47 C49 H35 110.0 . . ?
C47 C49 H36 110.0 . . ?
H35 C49 H11 95.0 . 3_565 ?
H35 C49 H12 95.7 . 3_565 ?
H35 C49 H36 108.4 . . ?
H36 C49 H11 54.1 . 3_565 ?
H36 C49 H12 53.4 . 3_565 ?
C69 C86 C89 120.4(5) . . ?
C67 C86 C69 118.9(5) . . ?
C67 C86 C89 120.7(5) . . ?
C26 C4 H37 119.5 . . ?
C8 C4 C26 121.1(6) . . ?
C8 C4 H37 119.5 . . ?
C42 C57 C54 123.0(4) . . ?
C42 C57 C63 117.5(4) . . ?
C63 C57 C54 119.4(4) . . ?
C20 C17 H2 32.0(4) . 3_565 ?
C20 C17 H38 116.3 . . ?
C39 C17 C20 127.4(7) . . ?
C39 C17 H2 98.2(4) . 3_565 ?
C39 C17 H38 116.3 . . ?
H38 C17 H2 142.6 . 3_565 ?
C84 C79 HI 152.9(4) . 2_556 ?
C84 C79 H39 118.4 . . ?
C76 C79 C84 123.3(6) . . ?
C76 C79 HI 74.1(4) . 2_556 ?
C76 C79 H39 118.4 . . ?
H39 C79 HI 49.6 . 2_556 ?
C12 C37 HQ 16.2(4) . 3_565 ?
C12 C37 H40 110.3 . . ?
C12 C37 H41 110.3 . . ?
N33 C37 HQ 113.6(4) . 3_565 ?
N33 C37 C12 107.0(5) . . ?
N33 C37 H40 110.3 . . ?
N33 C37 H41 110.3 . . ?
H40 C37 HQ 118.5 . 3_565 ?
H40 C37 H41 108.6 . . ?
H41 C37 HQ 94.1 . 3_565 ?
C15 C7 H42 120.0 . . ?
C15 C7 C14 120.0 . . ?
C14 C7 H42 120.0 . . ?
C7 C15 H43 120.0 . . ?
C7 C15 C24 120.0 . . ?
C24 C15 H43 120.0 . . ?
C15 C24 C33 124.7(4) . . ?
C3 C24 C33 115.1(4) . . ?
C3 C24 C15 120.0 . . ?
C24 C3 H44 120.0 . . ?
C10 C3 C24 120.0 . . ?
C10 C3 H44 120.0 . . ?
C3 C10 H45 120.0 . . ?
C3 C10 C14 120.0 . . ?
C14 C10 H45 120.0 . . ?
C7 C14 C11 123.0(4) . . ?
C10 C14 C11 116.5(4) . . ?
C10 C14 C7 120.0 . . ?

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
C81 C98 C96 C95 -1.6(8) . . . . ?
C81 C82 C93 C92 171.9(5) . . . . ?
C81 C77 C72 C95 0.2(9) . . . . ?
C38 C41 C60 C46 1.7(7) . . . . ?
C38 C64 C61 C46 0.3(7) . . . . ?
C38 C35 C31 C28 -174.5(5) . . . . ?
C38 C35 C52 C51 175.7(5) . . . . ?
N1 C74 C76 C80 -93.6(6) . . . . ?
N1 C74 C76 C79 88.8(6) . . . . ?
N32 C36 C39 C43 -100.0(7) . . . . ?
N32 C36 C39 C17 86.0(7) . . . . ?
N32 C8 C4 C26 1.5(12) . . . . ?
C41 C38 C64 C61 2.6(7) . . . . ?
C41 C38 C35 C31 -151.4(5) . . . . ?
C41 C38 C35 C52 34.4(8) . . . . ?
C41 C60 C46 C40 176.5(4) . . . . ?
C41 C60 C46 C61 1.2(6) . . . . ?
C95 C71 C91 C70 -130.9(5) 4_556 . . . ?
C95 C71 C91 C85 46.1(6) 4_556 . . . ?
C60 C46 C40 C40 139.6(3) . . . 2_765 ?
C60 C46 C40 C53 -42.8(6) . . . . ?
C60 C46 C61 C64 -2.3(6) . . . . ?
C13 C19 C21 C23 0.0 . . . . ?
C13 C11 C14 C7 134.1(4) . . . . ?
C13 C11 C14 C10 -54.2(5) . . . . ?
C19 C13 C6 C2 0.0 . . . . ?
C19 C13 C11 C11 138.1(3) . . . 2_765 ?
C19 C13 C11 C14 -36.1(5) . . . . ?
C19 C21 C23 C2 0.0 . . . . ?
C19 C21 C23 C26 -178.8(5) . . . . ?
C21 C23 C2 C6 0.0 . . . . ?
C21 C23 C26 C16 -136.8(6) . . . . ?
C21 C23 C26 C4 47.6(8) . . . . ?
C23 C2 C6 C13 0.0 . . . . ?
C23 C26 C16 C29 -173.5(7) . . . . ?
C23 C26 C4 C8 173.8(6) . . . . ?
C2 C23 C26 C16 44.4(8) . . . . ?
C2 C23 C26 C4 -131.3(6) . . . . ?
C6 C13 C19 C21 0.0 . . . . ?
C6 C13 C11 C11 -46.2(4) . . . 2_765 ?
C6 C13 C11 C14 139.6(4) . . . . ?
N48 C55 C62 C54 -4.1(8) . . . . ?
C74 N1 C73 C78 174.0(5) . . . . ?
C74 N1 C92 C93 -171.8(5) . . . . ?
C74 C76 C80 C83 175.5(5) . . . . ?
C74 C76 C79 C84 179.3(5) . . . . ?
C98 C81 C82 C78 -33.1(8) . . . . ?
C98 C81 C82 C93 150.0(6) . . . . ?
C98 C81 C77 C72 7.3(9) . . . . ?
C84 C75 C83 C80 -3.7(8) . . . . ?
C84 C75 C87 N2 -85.6(7) . . . . ?
N50 C28 C31 C35 -3.5(9) . . . . ?
N50 C51 C52 C35 1.5(9) . . . . ?
C76 C80 C83 C75 7.8(9) . . . . ?
C71 C95 C96 C98 -179.1(5) 4_556 . . . ?
C71 C95 C72 C77 179.6(5) 4_556 . . . ?
C71 C71 C91 C70 42.0(6) 2_655 . . . ?
C71 C71 C91 C85 -141.0(4) 2_655 . . . ?
C71 C91 C85 C67 -179.4(5) . . . . ?
C78 C82 C93 C92 -5.2(8) . . . . ?
C20 C47 C44 C43 -5.6(9) . . . . ?
C20 C47 C49 N48 -80.2(7) . . . . ?
C70 C69 C86 C89 -176.7(5) . . . . ?
C70 C69 C86 C67 1.9(8) . . . . ?
C70 C91 C85 C67 -2.4(8) . . . . ?
C88 C89 C90 C68 -7.6(10) . . . . ?
C88 C89 C86 C69 149.1(6) . . . . ?
C88 C89 C86 C67 -29.5(8) . . . . ?
C96 C95 C72 C77 -8.5(8) . . . . ?
C80 C76 C79 C84 1.5(8) . . . . ?
C46 C40 C53 C59 141.4(5) . . . . ?
C46 C40 C53 C58 -43.9(6) . . . . ?
C59 C42 C57 C54 -178.1(5) . . . . ?
C59 C42 C57 C63 -1.3(7) . . . . ?
C82 C81 C98 C96 -179.8(5) . . . . ?
C82 C81 C77 C72 -179.5(5) . . . . ?
C82 C78 C73 N1 -3.9(8) . . . . ?
C82 C93 C92 N1 0.0(9) . . . . ?
C36 N32 C29 C16 174.4(7) . . . . ?
C36 N32 C8 C4 -173.9(7) . . . . ?
C36 C39 C43 C44 175.0(6) . . . . ?
C36 C39 C17 C20 178.4(6) . . . . ?
C69 C70 C91 C71 -179.6(5) . . . . ?
C69 C70 C91 C85 3.4(8) . . . . ?
C89 C88 C94 N2 -4.3(9) . . . . ?
C89 C90 C68 N2 -2.9(11) . . . . ?
C55 N48 C56 C30 -7.1(9) . . . . ?
C55 N48 C49 C47 100.3(6) . . . . ?
C58 C63 C57 C54 175.1(5) . . . . ?
C58 C63 C57 C42 -1.8(8) . . . . ?
C39 C43 C44 C47 11.4(11) . . . . ?
C75 C84 C79 C76 2.1(9) . . . . ?
C91 C70 C69 C86 -3.2(8) . . . . ?
C91 C85 C67 C86 1.1(9) . . . . ?
C30 C54 C62 C55 1.7(9) . . . . ?
C30 C54 C57 C42 -152.8(5) . . . . ?
C30 C54 C57 C63 30.5(7) . . . . ?
C85 C67 C86 C69 -0.8(8) . . . . ?
C85 C67 C86 C89 177.7(5) . . . . ?
C54 C30 C56 N48 4.4(9) . . . . ?
C77 C81 C98 C96 -6.5(8) . . . . ?
C77 C81 C82 C78 153.9(6) . . . . ?
C77 C81 C82 C93 -23.0(9) . . . . ?
C72 C95 C96 C98 9.2(8) . . . . ?
C42 C59 C53 C58 -0.7(7) . . . . ?
C42 C59 C53 C40 174.0(5) . . . . ?
C26 C23 C2 C6 178.8(5) . . . . ?
C26 C16 C29 N32 -2.3(13) . . . . ?
C90 C89 C86 C69 -34.2(8) . . . . ?
C90 C89 C86 C67 147.2(6) . . . . ?
C18 C32 C22 C45 0.0 . . . . ?
C18 C32 C22 C25 -175.5(5) . . . . ?
C18 C12 C37 N33 -84.8(6) . . . . ?
C32 C18 C12 C34 0.0 . . . . ?
C32 C18 C12 C37 174.4(5) . . . . ?
C32 C22 C45 C34 0.0 . . . . ?
C32 C22 C25 N50 90.8(6) . . . . ?
C22 C45 C34 C12 0.0 . . . . ?
C45 C22 C25 N50 -84.6(6) . . . . ?
C45 C34 C12 C18 0.0 . . . . ?
C45 C34 C12 C37 -174.6(5) . . . . ?
C34 C12 C37 N33 89.7(6) . . . . ?
C12 C18 C32 C22 0.0 . . . . ?
C63 C58 C53 C59 -2.4(7) . . . . ?
C63 C58 C53 C40 -177.4(5) . . . . ?
C68 N2 C94 C88 -5.5(9) . . . . ?
C68 N2 C87 C75 82.9(7) . . . . ?
C64 C38 C41 C60 -3.7(7) . . . . ?
C64 C38 C35 C31 30.0(8) . . . . ?
C64 C38 C35 C52 -144.2(5) . . . . ?
C11 C13 C19 C21 175.6(4) . . . . ?
C11 C13 C6 C2 -175.8(4) . . . . ?
C11 C11 C14 C7 -39.4(6) 2_765 . . . ?
C11 C11 C14 C10 132.3(3) 2_765 . . . ?
C43 C39 C17 C20 4.0(10) . . . . ?
C40 C46 C61 C64 -177.5(5) . . . . ?
C40 C40 C53 C59 -41.0(6) 2_765 . . . ?
C40 C40 C53 C58 133.6(4) 2_765 . . . ?
C73 N1 C74 C76 -100.6(6) . . . . ?
C73 N1 C92 C93 3.7(8) . . . . ?
C73 C78 C82 C81 -170.2(5) . . . . ?
C73 C78 C82 C93 7.0(8) . . . . ?
C25 N50 C28 C31 173.6(5) . . . . ?
C25 N50 C51 C52 -171.7(5) . . . . ?
C25 C22 C45 C34 175.4(5) . . . . ?
C56 N48 C55 C62 6.6(8) . . . . ?
C56 N48 C49 C47 -80.1(7) . . . . ?
C56 C30 C54 C62 -1.8(9) . . . . ?
C56 C30 C54 C57 -177.6(5) . . . . ?
C61 C46 C40 C40 -45.4(5) . . . 2_765 ?
C61 C46 C40 C53 132.2(5) . . . . ?
C28 N50 C25 C22 -73.9(7) . . . . ?
C28 N50 C51 C52 -5.5(9) . . . . ?
C35 C38 C41 C60 177.7(5) . . . . ?
C35 C38 C64 C61 -178.7(5) . . . . ?
C47 C20 C17 C39 1.0(11) . . . . ?
C92 N1 C74 C76 74.9(6) . . . . ?
C92 N1 C73 C78 -1.6(8) . . . . ?
C51 N50 C25 C22 93.7(7) . . . . ?
C51 N50 C28 C31 6.5(10) . . . . ?
C94 N2 C68 C90 9.4(9) . . . . ?
C94 N2 C87 C75 -97.3(8) . . . . ?
C94 C88 C89 C90 10.9(9) . . . . ?
C94 C88 C89 C86 -172.3(5) . . . . ?
C31 C35 C52 C51 1.1(8) . . . . ?
C53 C59 C42 C57 2.6(7) . . . . ?
C53 C58 C63 C57 3.7(8) . . . . ?
C16 C26 C4 C8 -2.2(10) . . . . ?
C62 C54 C57 C42 31.3(8) . . . . ?
C62 C54 C57 C63 -145.4(5) . . . . ?
C1 C27 N33 C9 0.0 . . . . ?
C1 C27 N33 C37 -179.4(6) . . . . ?
C1 C33 C24 C15 45.9(6) . . . . ?
C1 C33 C24 C3 -127.9(4) . . . . ?
C27 C1 C33 C5 0.0 . . . . ?
C27 C1 C33 C24 175.7(5) . . . . ?
C27 N33 C9 C5 0.0 . . . . ?
C27 N33 C37 C12 85.9(7) . . . . ?
N33 C9 C5 C33 0.0 . . . . ?
C9 N33 C37 C12 -93.5(6) . . . . ?
C9 C5 C33 C1 0.0 . . . . ?
C9 C5 C33 C24 -175.7(5) . . . . ?
C5 C33 C24 C15 -138.4(4) . . . . ?
C5 C33 C24 C3 47.9(6) . . . . ?
C33 C1 C27 N33 0.0 . . . . ?
C33 C24 C3 C10 174.1(5) . . . . ?
C83 C75 C87 N2 88.0(7) . . . . ?
C87 N2 C68 C90 -170.8(6) . . . . ?
C87 N2 C94 C88 174.7(6) . . . . ?
C87 C75 C83 C80 -177.2(5) . . . . ?
C52 C35 C31 C28 -0.1(8) . . . . ?
C29 N32 C36 C39 -88.7(8) . . . . ?
C29 N32 C8 C4 -1.1(12) . . . . ?
C44 C47 C49 N48 93.3(6) . . . . ?
C8 N32 C36 C39 84.3(7) . . . . ?
C8 N32 C29 C16 1.5(13) . . . . ?
C49 N48 C55 C62 -173.8(5) . . . . ?
C49 N48 C56 C30 173.3(6) . . . . ?
C49 C47 C44 C43 -178.8(6) . . . . ?
C86 C89 C90 C68 175.6(6) . . . . ?
C4 C26 C16 C29 2.5(10) . . . . ?
C57 C54 C62 C55 177.3(5) . . . . ?
C17 C20 C47 C44 -0.1(9) . . . . ?
C17 C20 C47 C49 173.1(6) . . . . ?
C17 C39 C43 C44 -10.5(10) . . . . ?
C79 C84 C75 C83 -0.9(9) . . . . ?
C79 C84 C75 C87 172.4(5) . . . . ?
C79 C76 C80 C83 -6.8(9) . . . . ?
C37 N33 C9 C5 179.4(5) . . . . ?
C7 C15 C24 C33 -173.5(6) . . . . ?
C7 C15 C24 C3 0.0 . . . . ?
C15 C7 C14 C11 171.4(6) . . . . ?
C15 C7 C14 C10 0.0 . . . . ?
C15 C24 C3 C10 0.0 . . . . ?
C24 C3 C10 C14 0.0 . . . . ?
C3 C10 C14 C11 -172.0(5) . . . . ?
C3 C10 C14 C7 0.0 . . . . ?
C14 C7 C15 C24 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.825 -0.313 -0.861 12535.1 3801.3 '120 C3H6O'
2 0.000 0.500 0.166 178.2 15.9 ?
3 0.000 0.500 0.500 183.9 16.1 ?
4 0.000 0.500 0.834 178.2 15.9 ?
5 0.500 0.000 0.000 183.9 16.1 ?
6 0.500 0.000 0.334 178.2 15.9 ?
7 0.500 0.000 0.666 178.2 15.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.48(4)
2 0.52(4)

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2100784'
loop_
_audit_author_name
_audit_author_address
PM
;Northwest University
China
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;


#=====================================================================
# start Validation Reply Form


_vrf_PLAT606_1                   
;
RESPONSE: 
Olex2's solvent mask was applied to remove 8 severely disordered 
water molecules and 40 severely disordered acetone molecules in the unit cell, 
thus leaving large voids.
;


_vrf_PLAT869_1                   
;
RESPONSE: 
Olex2's solvent mask was applied because there are 8 severely disordered water 
molecules and 40 severely disordered acetone molecules in the unit cell.
;

_vrf_PLAT906_1                   
;
RESPONSE: 
The K value is large only for weak reflections with
Fc/Fcmax lower than 0.043.
;


_vrf_CELLZ01_1                   
;
RESPONSE: 
In each unit cell, 8 severely disordered 
water molecules and 40 severely disordered acetone molecules
were removed by Olex2's Solvent mask subroutine so they do not include in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the formula discrepancy
between the one calculated from atom_site data and the reported one.
;
_vrf_FORMU01_1                   
;
RESPONSE: 
In each unit cell, 8 severely disordered 
water molecules and 40 severely disordered acetone molecules
were removed by Olex2's Solvent mask subroutine so they do not include in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the atom counts discrepancy.
;
_vrf_PLAT041_1                   
;
RESPONSE: 
In each unit cell, 8 severely disordered 
water molecules and 40 severely disordered acetone molecules
were removed by Olex2's Solvent mask subroutine so they do not include in
the structure model and _atom_site_* section of cif file. But the reported
formula includes the solvents, which causes the discrepancy between the
calculated SumFormula and the reported SumFormula.
;

_vrf_PLAT042_1                   
;
RESPONSE: 
In each unit cell, 8 severely disordered 
water molecules and 40 severely disordered acetone molecules
were removed by Olex2's Solvent mask subroutine so they do not include in
the structure model and calculated MoietyFormula. But the reported
MoietyFormula includes the solvents, which causes the discrepancy between the
calculated MoietyFormula and the reported MoietyFormula.
;

_vrf_PLAT068_1                   
;
RESPONSE: 
In each unit cell, 8 severely disordered 
water molecules and 40 severely disordered acetone molecules
were removed by Olex2's Solvent mask subroutine so they do not include in
the structure model and _atom_site_* section of cif file. The reported F000
counts these solvents while the calculated F000 does not,
which causes the discrepancy between these two.
;


_vrf_PLAT051_1                   
;
RESPONSE: 
In each unit cell, 8 severely disordered 
water molecules and 40 severely disordered acetone molecules
were removed by Olex2's Solvent mask subroutine so they do not include in
the calculation of Mu(calc). But the reported Mu(CIF)
counts these solvents, which causes the discrepancy between these two.
;

# end Validation Reply Form 
#=====================================================================



_audit_creation_date             2021-06-17
_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         '8(Cl), C124 H96 N8, 20[C3H6O], 4[H2O]'
_chemical_formula_sum            'C244 H352 Cl8 N8 O48'
_chemical_formula_weight         4448.92
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   28.8074(18)
_cell_length_b                   21.7271(18)
_cell_length_c                   19.0790(19)
_cell_angle_alpha                90
_cell_angle_beta                 131.248(6)
_cell_angle_gamma                90
_cell_volume                     8978.4(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.79
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.65318
_exptl_absorpt_correction_T_min  0.56321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS 2016/2'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26693
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        50.494
_diffrn_reflns_theta_max         50.494
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'Liquid METALJET D2 PLUS X-ray Source'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5814
_reflns_number_total             7226
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (bruker, 2016)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (bruker, 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, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1624P)²+16.4782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2798
_refine_ls_wR_factor_ref         0.2885
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.869(2)
 0.131(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Cl3 \\sim Cl2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cl1 \\sim Cl4: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 Cl3, Cl2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(Cl4)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C23(H23), C6(H6), C18(H18), C19(H19), C11(H11), C2(H2), C15(H15),
 C16(H16), C31(H31), C21(H21), C14(H14), C7(H7), C32(H32), C12(H12), C3(H3),
 C20(H20), C9(H9), C13(H13), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Cl2 Cl 0.79340(10) 0.34057(7) 0.79439(13) 0.0621(7) Uani 0.867(6) 1 d . U P A 1
Cl1 Cl 0.5067(3) 0.1814(3) 0.2955(7) 0.0850(16) Uani 0.82(3) 1 d . U P B 1
N3 N 0.17375(16) 0.34780(16) -0.0407(3) 0.0420(9) Uani 1 1 d . . . . .
N1 N 0.82086(19) 0.35062(18) 0.6136(3) 0.0514(10) Uani 1 1 d . . . . .
C29 C 0.55815(19) 0.32082(18) 0.1360(3) 0.0345(9) Uani 1 1 d . . . . .
C27 C 0.50070(19) 0.31724(17) 0.0363(3) 0.0344(8) Uani 1 1 d . . . . .
C4 C 0.34005(19) 0.28095(19) -0.0526(3) 0.0396(10) Uani 1 1 d . . . . .
H4 H 0.306093 0.254889 -0.096966 0.047 Uiso 1 1 calc R U . . .
C25 C 0.11278(19) 0.4357(2) -0.0575(4) 0.0429(11) Uani 1 1 d . . . . .
C5 C 0.44301(19) 0.31706(19) 0.0230(3) 0.0387(10) Uani 1 1 d . . . . .
C24 C 0.6635(2) 0.3283(2) 0.3267(3) 0.0428(10) Uani 1 1 d . . . . .
C1 C 0.3357(2) 0.32142(19) -0.0009(3) 0.0407(10) Uani 1 1 d . . . . .
C23 C 0.56339(19) 0.28589(19) 0.2023(3) 0.0370(9) Uani 1 1 d . . . . .
H23 H 0.530948 0.258609 0.182525 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7184(2) 0.33340(19) 0.4264(3) 0.0416(10) Uani 1 1 d . . . . .
C6 C 0.1366(2) 0.4681(2) 0.0234(4) 0.0448(11) Uani 1 1 d . . . . .
H6 H 0.152901 0.446357 0.078624 0.054 Uiso 1 1 calc R U . . .
C18 C 0.39245(18) 0.27773(18) -0.0409(3) 0.0378(9) Uani 1 1 d . . . . .
H18 H 0.394679 0.248911 -0.076051 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7147(2) 0.3267(2) 0.4955(3) 0.0486(11) Uani 1 1 d . . . . .
H19 H 0.676531 0.315467 0.478446 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2784(2) 0.32722(19) -0.0154(3) 0.0417(10) Uani 1 1 d . . . . .
C11 C 0.4388(2) 0.3559(2) 0.0760(3) 0.0424(10) Uani 1 1 d . . . . .
H11 H 0.473019 0.381311 0.121540 0.051 Uiso 1 1 calc R U . . .
C28 C 0.1169(2) 0.3663(2) -0.0561(4) 0.0484(12) Uani 1 1 d . . . . .
H28A H 0.079453 0.349341 -0.116056 0.058 Uiso 1 1 calc R U . . .
H28B H 0.119349 0.349569 -0.005479 0.058 Uiso 1 1 calc R U . . .
C2 C 0.60684(19) 0.3612(2) 0.1683(3) 0.0399(10) Uani 1 1 d . . . . .
H2 H 0.603918 0.387043 0.125365 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2293(2) 0.3543(2) 0.0437(3) 0.0452(11) Uani 1 1 d . . . . .
H15 H 0.232114 0.366176 0.094336 0.054 Uiso 1 1 calc R U . . .
C16 C 0.08783(18) 0.4678(2) -0.1391(3) 0.0428(10) Uani 1 1 d . . . . .
H16 H 0.070849 0.445990 -0.194544 0.051 Uiso 1 1 calc R U . . .
C31 C 0.2814(2) 0.3447(2) 0.0591(3) 0.0450(11) Uani 1 1 d . . . . .
H31 H 0.320421 0.349494 0.120112 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2201(2) 0.3183(2) -0.1012(4) 0.0449(11) Uani 1 1 d . . . . .
H21 H 0.215843 0.304259 -0.152400 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1682(2) 0.3296(2) -0.1132(4) 0.0447(11) Uani 1 1 d . . . . .
H14 H 0.128427 0.324511 -0.172885 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6149(2) 0.2901(2) 0.2962(3) 0.0416(10) Uani 1 1 d . . . . .
H7 H 0.616937 0.266616 0.340142 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7664(2) 0.3362(2) 0.5892(4) 0.0495(12) Uani 1 1 d . . . . .
H32 H 0.763264 0.332599 0.635507 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6583(2) 0.3634(2) 0.2608(3) 0.0419(10) Uani 1 1 d . . . . .
H12 H 0.691512 0.389629 0.280762 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8433(2) 0.4677(2) 0.7342(4) 0.0542(12) Uani 1 1 d . . . . .
H3 H 0.818568 0.445802 0.742310 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8797(2) 0.4357(2) 0.7223(3) 0.0536(12) Uani 1 1 d . . . . .
C20 C 0.8265(2) 0.3548(2) 0.5497(4) 0.0546(13) Uani 1 1 d . . . . .
H20 H 0.865812 0.363739 0.569194 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3867(2) 0.3589(2) 0.0647(3) 0.0456(11) Uani 1 1 d . . . . .
H9 H 0.385105 0.386583 0.101663 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8751(2) 0.3668(2) 0.7129(4) 0.0532(12) Uani 1 1 d . . . . .
H30A H 0.913434 0.349688 0.730634 0.064 Uiso 1 1 calc R U . . .
H30B H 0.869584 0.348955 0.754815 0.064 Uiso 1 1 calc R U . . .
C13 C 0.9190(2) 0.4684(3) 0.7156(4) 0.0630(14) Uani 1 1 d . . . . .
H13 H 0.945575 0.446603 0.711150 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7772(2) 0.3467(3) 0.4570(4) 0.0559(13) Uani 1 1 d . . . . .
H10 H 0.782550 0.350032 0.413009 0.067 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7489(9) 0.3511(6) 0.7623(10) 0.081(4) Uani 0.133(6) 1 d . U P A 2
Cl4 Cl 0.5113(10) 0.1630(18) 0.327(2) 0.099(5) Uani 0.18(3) 1 d . U 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
N3 C28 1.516(5) . ?
N3 C15 1.333(6) . ?
N3 C14 1.343(6) . ?
N1 C32 1.346(7) . ?
N1 C20 1.335(7) . ?
N1 C30 1.501(6) . ?
C29 C27 1.487(6) . ?
C29 C23 1.395(6) . ?
C29 C2 1.406(6) . ?
C27 C27 1.360(8) 2_655 ?
C27 C5 1.507(6) . ?
C4 H4 0.9500 . ?
C4 C1 1.386(6) . ?
C4 C18 1.375(6) . ?
C25 C6 1.398(7) . ?
C25 C28 1.510(6) . ?
C25 C16 1.397(7) . ?
C5 C18 1.413(6) . ?
C5 C11 1.382(6) . ?
C24 C8 1.472(7) . ?
C24 C7 1.382(6) . ?
C24 C12 1.392(7) . ?
C1 C26 1.487(6) . ?
C1 C9 1.401(6) . ?
C23 H23 0.9500 . ?
C23 C7 1.384(7) . ?
C8 C19 1.399(7) . ?
C8 C10 1.411(7) . ?
C6 C6 1.385(9) 6_565 ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C32 1.395(7) . ?
C26 C31 1.419(7) . ?
C26 C21 1.383(7) . ?
C11 H11 0.9500 . ?
C11 C9 1.370(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C12 1.367(6) . ?
C15 H15 0.9500 . ?
C15 C31 1.343(6) . ?
C16 C16 1.397(9) 6_565 ?
C16 H16 0.9500 . ?
C31 H31 0.9500 . ?
C21 H21 0.9500 . ?
C21 C14 1.378(6) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C32 H32 0.9500 . ?
C12 H12 0.9500 . ?
C3 C3 1.403(10) 6_565 ?
C3 H3 0.9500 . ?
C3 C22 1.396(8) . ?
C22 C30 1.505(7) . ?
C22 C13 1.413(8) . ?
C20 H20 0.9500 . ?
C20 C10 1.365(7) . ?
C9 H9 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C13 C13 1.373(11) 6_565 ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?

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
C15 N3 C28 119.3(4) . . ?
C15 N3 C14 120.5(4) . . ?
C14 N3 C28 120.0(4) . . ?
C32 N1 C30 119.7(4) . . ?
C20 N1 C32 121.0(4) . . ?
C20 N1 C30 119.1(4) . . ?
C23 C29 C27 119.7(3) . . ?
C23 C29 C2 117.5(4) . . ?
C2 C29 C27 122.7(4) . . ?
C29 C27 C5 112.9(3) . . ?
C27 C27 C29 124.3(5) 2_655 . ?
C27 C27 C5 122.7(5) 2_655 . ?
C1 C4 H4 119.3 . . ?
C18 C4 H4 119.3 . . ?
C18 C4 C1 121.4(4) . . ?
C6 C25 C28 120.5(4) . . ?
C16 C25 C6 119.6(4) . . ?
C16 C25 C28 119.7(4) . . ?
C18 C5 C27 122.8(4) . . ?
C11 C5 C27 119.6(4) . . ?
C11 C5 C18 117.6(4) . . ?
C7 C24 C8 121.1(4) . . ?
C7 C24 C12 118.3(4) . . ?
C12 C24 C8 120.6(4) . . ?
C4 C1 C26 122.0(4) . . ?
C4 C1 C9 118.1(4) . . ?
C9 C1 C26 119.8(4) . . ?
C29 C23 H23 119.3 . . ?
C7 C23 C29 121.3(4) . . ?
C7 C23 H23 119.3 . . ?
C19 C8 C24 121.7(4) . . ?
C19 C8 C10 116.7(4) . . ?
C10 C8 C24 121.7(4) . . ?
C25 C6 H6 119.8 . . ?
C6 C6 C25 120.3(3) 6_565 . ?
C6 C6 H6 119.8 6_565 . ?
C4 C18 C5 120.4(4) . . ?
C4 C18 H18 119.8 . . ?
C5 C18 H18 119.8 . . ?
C8 C19 H19 119.6 . . ?
C32 C19 C8 120.7(5) . . ?
C32 C19 H19 119.6 . . ?
C31 C26 C1 120.6(4) . . ?
C21 C26 C1 122.7(4) . . ?
C21 C26 C31 116.6(4) . . ?
C5 C11 H11 119.0 . . ?
C9 C11 C5 122.0(4) . . ?
C9 C11 H11 119.0 . . ?
N3 C28 H28A 109.8 . . ?
N3 C28 H28B 109.8 . . ?
C25 C28 N3 109.3(3) . . ?
C25 C28 H28A 109.8 . . ?
C25 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C29 C2 H2 119.7 . . ?
C12 C2 C29 120.5(4) . . ?
C12 C2 H2 119.7 . . ?
N3 C15 H15 119.1 . . ?
N3 C15 C31 121.8(4) . . ?
C31 C15 H15 119.1 . . ?
C25 C16 C16 120.0(3) . 6_565 ?
C25 C16 H16 120.0 . . ?
C16 C16 H16 120.0 6_565 . ?
C26 C31 H31 119.9 . . ?
C15 C31 C26 120.1(5) . . ?
C15 C31 H31 119.9 . . ?
C26 C21 H21 119.7 . . ?
C14 C21 C26 120.6(5) . . ?
C14 C21 H21 119.7 . . ?
N3 C14 C21 120.2(4) . . ?
N3 C14 H14 119.9 . . ?
C21 C14 H14 119.9 . . ?
C24 C7 C23 120.6(4) . . ?
C24 C7 H7 119.7 . . ?
C23 C7 H7 119.7 . . ?
N1 C32 C19 119.6(5) . . ?
N1 C32 H32 120.2 . . ?
C19 C32 H32 120.2 . . ?
C24 C12 H12 119.2 . . ?
C2 C12 C24 121.7(4) . . ?
C2 C12 H12 119.2 . . ?
C3 C3 H3 120.1 6_565 . ?
C22 C3 C3 119.9(3) . 6_565 ?
C22 C3 H3 120.1 . . ?
C3 C22 C30 119.9(5) . . ?
C3 C22 C13 119.9(5) . . ?
C13 C22 C30 120.2(5) . . ?
N1 C20 H20 119.1 . . ?
N1 C20 C10 121.7(5) . . ?
C10 C20 H20 119.1 . . ?
C1 C9 H9 119.8 . . ?
C11 C9 C1 120.4(4) . . ?
C11 C9 H9 119.8 . . ?
N1 C30 C22 108.6(4) . . ?
N1 C30 H30A 110.0 . . ?
N1 C30 H30B 110.0 . . ?
C22 C30 H30A 110.0 . . ?
C22 C30 H30B 110.0 . . ?
H30A C30 H30B 108.3 . . ?
C22 C13 H13 119.9 . . ?
C13 C13 C22 120.2(3) 6_565 . ?
C13 C13 H13 119.9 6_565 . ?
C8 C10 H10 119.9 . . ?
C20 C10 C8 120.1(5) . . ?
C20 C10 H10 119.9 . . ?

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
N3 C15 C31 C26 0.3(7) . . . . ?
N1 C20 C10 C8 -0.1(8) . . . . ?
C29 C27 C5 C18 -137.4(4) . . . . ?
C29 C27 C5 C11 41.6(5) . . . . ?
C29 C23 C7 C24 -1.6(6) . . . . ?
C29 C2 C12 C24 -2.9(7) . . . . ?
C27 C29 C23 C7 -177.0(4) . . . . ?
C27 C29 C2 C12 179.0(4) . . . . ?
C27 C27 C5 C18 45.7(5) 2_655 . . . ?
C27 C27 C5 C11 -135.3(3) 2_655 . . . ?
C27 C5 C18 C4 -177.7(4) . . . . ?
C27 C5 C11 C9 178.0(4) . . . . ?
C4 C1 C26 C31 150.9(4) . . . . ?
C4 C1 C26 C21 -31.4(6) . . . . ?
C4 C1 C9 C11 1.0(7) . . . . ?
C5 C11 C9 C1 0.9(7) . . . . ?
C24 C8 C19 C32 -175.1(4) . . . . ?
C24 C8 C10 C20 175.9(5) . . . . ?
C1 C4 C18 C5 -1.5(7) . . . . ?
C1 C26 C31 C15 174.9(4) . . . . ?
C1 C26 C21 C14 -174.1(4) . . . . ?
C23 C29 C27 C27 -141.0(3) . . . 2_655 ?
C23 C29 C27 C5 42.2(5) . . . . ?
C23 C29 C2 C12 2.9(6) . . . . ?
C8 C24 C7 C23 179.8(4) . . . . ?
C8 C24 C12 C2 -177.6(4) . . . . ?
C8 C19 C32 N1 -1.6(7) . . . . ?
C6 C25 C28 N3 -95.0(5) . . . . ?
C6 C25 C16 C16 1.2(4) . . . 6_565 ?
C18 C4 C1 C26 177.5(4) . . . . ?
C18 C4 C1 C9 -0.6(7) . . . . ?
C18 C5 C11 C9 -3.0(7) . . . . ?
C19 C8 C10 C20 -2.6(7) . . . . ?
C26 C1 C9 C11 -177.2(4) . . . . ?
C26 C21 C14 N3 -1.9(7) . . . . ?
C11 C5 C18 C4 3.3(6) . . . . ?
C28 N3 C15 C31 -173.1(4) . . . . ?
C28 N3 C14 C21 173.8(4) . . . . ?
C28 C25 C6 C6 175.5(2) . . . 6_565 ?
C28 C25 C16 C16 -175.6(2) . . . 6_565 ?
C2 C29 C27 C27 43.0(5) . . . 2_655 ?
C2 C29 C27 C5 -133.8(4) . . . . ?
C2 C29 C23 C7 -0.8(6) . . . . ?
C15 N3 C28 C25 73.8(5) . . . . ?
C15 N3 C14 C21 -0.9(6) . . . . ?
C16 C25 C6 C6 -1.2(4) . . . 6_565 ?
C16 C25 C28 N3 81.7(5) . . . . ?
C31 C26 C21 C14 3.7(6) . . . . ?
C21 C26 C31 C15 -2.9(6) . . . . ?
C14 N3 C28 C25 -101.0(5) . . . . ?
C14 N3 C15 C31 1.7(7) . . . . ?
C7 C24 C8 C19 -31.4(6) . . . . ?
C7 C24 C8 C10 150.1(5) . . . . ?
C7 C24 C12 C2 0.5(6) . . . . ?
C32 N1 C20 C10 2.1(8) . . . . ?
C32 N1 C30 C22 -97.4(5) . . . . ?
C12 C24 C8 C19 146.7(4) . . . . ?
C12 C24 C8 C10 -31.8(6) . . . . ?
C12 C24 C7 C23 1.7(6) . . . . ?
C3 C3 C22 C30 -174.1(3) 6_565 . . . ?
C3 C3 C22 C13 3.6(6) 6_565 . . . ?
C3 C22 C30 N1 82.7(6) . . . . ?
C3 C22 C13 C13 -3.6(6) . . . 6_565 ?
C20 N1 C32 C19 -1.2(7) . . . . ?
C20 N1 C30 C22 78.2(6) . . . . ?
C9 C1 C26 C31 -31.0(6) . . . . ?
C9 C1 C26 C21 146.7(5) . . . . ?
C30 N1 C32 C19 174.3(4) . . . . ?
C30 N1 C20 C10 -173.4(5) . . . . ?
C30 C22 C13 C13 174.0(3) . . . 6_565 ?
C13 C22 C30 N1 -95.0(6) . . . . ?
C10 C8 C19 C32 3.4(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1356 electrons were 
found in a volume of 4740Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
20[C3H6O], 4[H2O] per Asymmetric Unit 
which account for 1360 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 -0.011 -0.041 4356 1254 '40 C3H6O'
2 0.000 0.500 -0.001 192 51 '4 H2O'
3 0.500 0.000 -0.001 192 51 '4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.869(2)
2 0.131(2)

####################################################################### 
# 
# 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_c2_sq
_database_code_depnum_ccdc_archive 'CCDC 2155590'
loop_
_audit_author_name
_audit_author_address
cagephephe
;Northwest  University
China
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C124 H96 N8, 2(C18 H19 N2 O3), 6(Br) [+ solvent] '
_chemical_formula_sum            'C160 H134 Br6 N12 O6 [+ solvent]'
_chemical_formula_weight         2800.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   39.987(3)
_cell_length_b                   16.180(2)
_cell_length_c                   29.951(4)
_cell_angle_alpha                90
_cell_angle_beta                 121.416(4)
_cell_angle_gamma                90
_cell_volume                     16537(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      54.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             5744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.421
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   'SADABS, Bruker 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            235504
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         55.315
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             31270
_reflns_number_gt                28279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.971
_reflns_Friedel_fraction_full    0.993

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 12191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.081(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         31270
_refine_ls_number_parameters     1657
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Br1 Br 0.64574(2) 0.79784(5) 0.95389(2) 0.05200(13) Uani 1 1 d . . . . .
Br2 Br 0.68662(2) 0.90051(5) 0.73998(2) 0.05326(13) Uani 1 1 d . . . . .
Br3 Br 0.77982(2) 0.58654(5) 0.91835(2) 0.06174(15) Uani 1 1 d . . . . .
Br4 Br 0.18537(2) 0.43750(5) 0.23783(2) 0.05251(13) Uani 1 1 d . . . . .
Br5 Br 0.27535(2) 0.75686(5) 0.41471(2) 0.04413(11) Uani 1 1 d . . . . .
Br6 Br 0.64520(2) 0.03989(5) 0.45322(2) 0.04083(10) Uani 1 1 d . . . . .
C1 C 0.38376(13) 0.5312(3) 0.12048(17) 0.0473(10) Uani 1 1 d . . . . .
C2 C 0.37654(13) 0.4880(4) 0.15423(18) 0.0547(12) Uani 1 1 d . . . . .
H2 H 0.391669 0.499905 0.190601 0.066 Uiso 1 1 calc R U . . .
C3 C 0.34708(14) 0.4261(4) 0.13609(18) 0.0522(11) Uani 1 1 d . . . . .
H3 H 0.341309 0.398119 0.159159 0.063 Uiso 1 1 calc R U . . .
C4 C 0.32649(12) 0.4081(3) 0.08116(16) 0.0471(10) Uani 1 1 d . . . . .
C5 C 0.33443(12) 0.4510(3) 0.04790(17) 0.0464(10) Uani 1 1 d . . . . .
H5 H 0.320601 0.437948 0.011670 0.056 Uiso 1 1 calc R U . . .
C6 C 0.36251(12) 0.5132(3) 0.06703(17) 0.0480(11) Uani 1 1 d . . . . .
H6 H 0.367268 0.543584 0.043730 0.058 Uiso 1 1 calc R U . . .
C7 C 0.24559(14) 0.2666(3) 0.06706(19) 0.0536(11) Uani 1 1 d . . . . .
H7 H 0.229790 0.258669 0.081825 0.064 Uiso 1 1 calc R U . . .
C8 C 0.27208(13) 0.3298(3) 0.08345(18) 0.0474(10) Uani 1 1 d . . . . .
H8 H 0.274893 0.365727 0.110289 0.057 Uiso 1 1 calc R U . . .
C9 C 0.29542(13) 0.3428(3) 0.06125(16) 0.0453(10) Uani 1 1 d . . . . .
C10 C 0.29091(12) 0.2908(3) 0.02351(17) 0.0467(10) Uani 1 1 d . . . . .
H10 H 0.306325 0.298875 0.008185 0.056 Uiso 1 1 calc R U . . .
C11 C 0.26468(12) 0.2262(3) 0.0064(2) 0.0520(11) Uani 1 1 d . . . . .
H11 H 0.262384 0.190880 -0.020416 0.062 Uiso 1 1 calc R U . . .
C12 C 0.21814(14) 0.1344(3) 0.0120(2) 0.0587(13) Uani 1 1 d . . . . .
H12A H 0.196498 0.141548 0.018633 0.070 Uiso 1 1 calc R U . . .
H12B H 0.206498 0.123520 -0.025776 0.070 Uiso 1 1 calc R U . . .
C13 C 0.24279(12) 0.0629(3) 0.04273(18) 0.0480(11) Uani 1 1 d . . . . .
C14 C 0.25264(13) 0.0507(3) 0.09433(17) 0.0483(10) Uani 1 1 d . . . . .
H14 H 0.241783 0.086335 0.108724 0.058 Uiso 1 1 calc R U . . .
C15 C 0.27757(15) -0.0114(3) 0.12498(19) 0.0556(12) Uani 1 1 d . . . . .
H15 H 0.284662 -0.018026 0.160373 0.067 Uiso 1 1 calc R U . . .
C16 C 0.29187(14) -0.0635(3) 0.10247(18) 0.0519(11) Uani 1 1 d . . . . .
C17 C 0.28245(14) -0.0533(3) 0.05060(18) 0.0526(11) Uani 1 1 d . . . . .
H17 H 0.293315 -0.088932 0.036218 0.063 Uiso 1 1 calc R U . . .
C18 C 0.25747(15) 0.0087(3) 0.02120(18) 0.0545(12) Uani 1 1 d . . . . .
H18 H 0.250055 0.014710 -0.014363 0.065 Uiso 1 1 calc R U . . .
C19 C 0.32236(15) -0.1309(3) 0.1324(2) 0.0569(12) Uani 1 1 d . . . . .
H19A H 0.322805 -0.170808 0.107644 0.068 Uiso 1 1 calc R U . . .
H19B H 0.315965 -0.161207 0.155718 0.068 Uiso 1 1 calc R U . . .
C20 C 0.37872(16) -0.0556(3) 0.1401(2) 0.0624(14) Uani 1 1 d . . . . .
H20 H 0.366425 -0.059072 0.103099 0.075 Uiso 1 1 calc R U . . .
C21 C 0.41500(17) -0.0156(4) 0.1708(2) 0.0687(15) Uani 1 1 d . . . . .
H21 H 0.425423 0.012072 0.152723 0.082 Uiso 1 1 calc R U . . .
C22 C 0.43622(14) -0.0127(3) 0.22308(19) 0.0515(11) Uani 1 1 d . . . . .
C23 C 0.41710(17) -0.0472(4) 0.2468(2) 0.0775(19) Uani 1 1 d . . . . .
H23 H 0.429557 -0.044538 0.283792 0.093 Uiso 1 1 calc R U . . .
C24 C 0.38041(16) -0.0854(4) 0.2182(2) 0.0642(14) Uani 1 1 d . . . . .
H24 H 0.368274 -0.108928 0.235285 0.077 Uiso 1 1 calc R U . . .
C25 C 0.47344(14) 0.0354(3) 0.2512(2) 0.0533(10) Uani 1 1 d . U . . .
C26 C 0.50274(15) 0.0160(3) 0.2358(2) 0.0597(12) Uani 1 1 d . U . . .
H26 H 0.498186 -0.024899 0.210466 0.072 Uiso 1 1 calc R U . . .
C27 C 0.53648(15) 0.0615(4) 0.2608(2) 0.0619(13) Uani 1 1 d . . . . .
H27 H 0.556357 0.052463 0.252978 0.074 Uiso 1 1 calc R U . . .
C28 C 0.54234(13) 0.1250(3) 0.30009(16) 0.0447(9) Uani 1 1 d . U . . .
C29 C 0.51359(12) 0.1410(3) 0.30948(16) 0.0468(9) Uani 1 1 d . U . . .
H29 H 0.516863 0.183125 0.333516 0.056 Uiso 1 1 calc R U . . .
C30 C 0.47877(15) 0.0952(3) 0.28370(18) 0.0577(12) Uani 1 1 d . . . . .
H30 H 0.458388 0.108032 0.289993 0.069 Uiso 1 1 calc R U . . .
C31 C 0.44271(12) 0.5829(3) 0.12195(16) 0.0473(11) Uani 1 1 d . . . . .
C32 C 0.45078(13) 0.6432(4) 0.09529(18) 0.0547(12) Uani 1 1 d . . . . .
H32 H 0.437955 0.695238 0.087977 0.066 Uiso 1 1 calc R U . . .
C33 C 0.47723(13) 0.6282(3) 0.07936(18) 0.0507(11) Uani 1 1 d . . . . .
H33 H 0.482402 0.669751 0.061343 0.061 Uiso 1 1 calc R U . . .
C34 C 0.49586(13) 0.5531(3) 0.08976(18) 0.0497(11) Uani 1 1 d . . . . .
C35 C 0.48866(12) 0.4909(3) 0.11653(16) 0.0445(10) Uani 1 1 d . . . . .
H35 H 0.501352 0.438696 0.123715 0.053 Uiso 1 1 calc R U . . .
C36 C 0.46169(13) 0.5093(4) 0.13232(17) 0.0524(12) Uani 1 1 d . . . . .
H36 H 0.456666 0.468486 0.150909 0.063 Uiso 1 1 calc R U . . .
C37 C 0.57047(13) 0.5827(4) 0.04844(19) 0.0539(11) Uani 1 1 d . . . . .
H37 H 0.584263 0.625768 0.043307 0.065 Uiso 1 1 calc R U . . .
C38 C 0.54388(12) 0.6026(3) 0.06443(16) 0.0429(10) Uani 1 1 d . . . . .
H38 H 0.538674 0.658733 0.067875 0.051 Uiso 1 1 calc R U . . .
C39 C 0.52587(12) 0.5416(3) 0.07480(17) 0.0465(10) Uani 1 1 d . . . . .
C40 C 0.53307(13) 0.4569(3) 0.06644(17) 0.0480(10) Uani 1 1 d . . . . .
H40 H 0.519963 0.412865 0.072088 0.058 Uiso 1 1 calc R U . . .
C41 C 0.55788(12) 0.4408(3) 0.05097(15) 0.0471(10) Uani 1 1 d . . . . .
H41 H 0.563192 0.385022 0.046892 0.057 Uiso 1 1 calc R U . . .
C42 C 0.60016(12) 0.4920(3) 0.01373(16) 0.0448(10) Uani 1 1 d . . . . .
H42A H 0.609591 0.545678 0.008686 0.054 Uiso 1 1 calc R U . . .
H42B H 0.583613 0.465572 -0.020889 0.054 Uiso 1 1 calc R U . . .
C43 C 0.63508(14) 0.4358(4) 0.04985(19) 0.0550(12) Uani 1 1 d . . . . .
C44 C 0.66508(14) 0.4625(4) 0.0984(2) 0.0587(13) Uani 1 1 d . . . . .
H44 H 0.664802 0.517263 0.109704 0.070 Uiso 1 1 calc R U . . .
C45 C 0.69518(13) 0.4100(3) 0.13025(18) 0.0464(10) Uani 1 1 d . . . . .
H45 H 0.715818 0.429153 0.163208 0.056 Uiso 1 1 calc R U . . .
C46 C 0.69595(12) 0.3325(3) 0.11572(17) 0.0435(10) Uani 1 1 d . . . . .
C47 C 0.66662(11) 0.3020(3) 0.06620(15) 0.0421(9) Uani 1 1 d . . . . .
H47 H 0.668301 0.247912 0.055206 0.050 Uiso 1 1 calc R U . . .
C48 C 0.63490(13) 0.3542(3) 0.03371(19) 0.0548(12) Uani 1 1 d . . . . .
H48 H 0.613695 0.334472 0.001372 0.066 Uiso 1 1 calc R U . . .
C49 C 0.72904(12) 0.2716(3) 0.15636(17) 0.0457(10) Uani 1 1 d . . . . .
H49A H 0.734580 0.228755 0.137503 0.055 Uiso 1 1 calc R U . . .
H49B H 0.753504 0.302782 0.179125 0.055 Uiso 1 1 calc R U . . .
C50 C 0.72595(12) 0.2683(4) 0.23659(17) 0.0568(13) Uani 1 1 d . . . . .
H50 H 0.745999 0.309006 0.251251 0.068 Uiso 1 1 calc R U . . .
C51 C 0.70807(12) 0.2453(4) 0.26195(18) 0.0554(12) Uani 1 1 d . . . . .
H51 H 0.714878 0.271926 0.293871 0.066 Uiso 1 1 calc R U . . .
C52 C 0.67937(14) 0.1825(3) 0.24246(17) 0.0497(11) Uani 1 1 d . . . . .
C53 C 0.66849(13) 0.1452(3) 0.19447(17) 0.0485(11) Uani 1 1 d . . . . .
H53 H 0.649055 0.103207 0.180515 0.058 Uiso 1 1 calc R U . . .
C54 C 0.68674(12) 0.1708(3) 0.16700(17) 0.0429(9) Uani 1 1 d . . . . .
H54 H 0.679757 0.146271 0.134428 0.052 Uiso 1 1 calc R U . . .
C55 C 0.65866(14) 0.1674(3) 0.27025(18) 0.0506(11) Uani 1 1 d . . . . .
C56 C 0.61816(15) 0.1719(4) 0.23570(18) 0.0646(15) Uani 1 1 d . . . . .
H56 H 0.608008 0.176027 0.199178 0.077 Uiso 1 1 calc R U . . .
C57 C 0.59228(14) 0.1705(3) 0.25397(17) 0.0517(11) Uani 1 1 d . . . . .
H57 H 0.564928 0.176964 0.230186 0.062 Uiso 1 1 calc R U . . .
C58 C 0.60710(12) 0.1593(3) 0.30828(15) 0.0417(9) Uani 1 1 d . . . . .
C59 C 0.64845(11) 0.1571(3) 0.34216(16) 0.0399(9) Uani 1 1 d . . . . .
H59 H 0.659140 0.151952 0.378760 0.048 Uiso 1 1 calc R U . . .
C60 C 0.67310(13) 0.1620(3) 0.32416(17) 0.0501(11) Uani 1 1 d . . . . .
H60 H 0.700593 0.161754 0.348266 0.060 Uiso 1 1 calc R U . . .
C61 C 0.45500(15) 0.7102(4) 0.19446(19) 0.0584(11) Uani 1 1 d . U . . .
C62 C 0.48689(16) 0.6934(5) 0.1838(3) 0.0870(19) Uani 1 1 d . U . . .
H62 H 0.483583 0.654725 0.157954 0.104 Uiso 1 1 calc R U . . .
C63 C 0.52139(16) 0.7366(4) 0.2133(2) 0.0677(12) Uani 1 1 d . U . . .
H63 H 0.542880 0.725137 0.209062 0.081 Uiso 1 1 calc R U . . .
C64 C 0.52550(13) 0.7972(3) 0.24940(17) 0.0527(9) Uani 1 1 d . U . . .
C65 C 0.49445(14) 0.8126(4) 0.2533(2) 0.0720(15) Uani 1 1 d . U . . .
H65 H 0.496662 0.855661 0.276243 0.086 Uiso 1 1 calc R U . . .
C66 C 0.46043(16) 0.7722(3) 0.2275(2) 0.0682(15) Uani 1 1 d . . . . .
H66 H 0.439688 0.787493 0.232510 0.082 Uiso 1 1 calc R U . . .
C67 C 0.61954(15) 0.8884(3) 0.3574(2) 0.0577(12) Uani 1 1 d . . . . .
H67 H 0.633946 0.887976 0.394553 0.069 Uiso 1 1 calc R U . . .
C68 C 0.58292(15) 0.8497(3) 0.33157(18) 0.0595(14) Uani 1 1 d . . . . .
H68 H 0.571856 0.827382 0.350353 0.071 Uiso 1 1 calc R U . . .
C69 C 0.56361(12) 0.8453(3) 0.27809(16) 0.0456(10) Uani 1 1 d . . . . .
C70 C 0.57982(13) 0.8808(3) 0.25170(18) 0.0547(12) Uani 1 1 d . . . . .
H70 H 0.566486 0.878687 0.214605 0.066 Uiso 1 1 calc R U . . .
C71 C 0.61517(14) 0.9188(4) 0.27979(19) 0.0578(12) Uani 1 1 d . . . . .
H71 H 0.626511 0.941983 0.261555 0.069 Uiso 1 1 calc R U . . .
C72 C 0.67562(13) 0.9600(4) 0.3598(2) 0.0555(12) Uani 1 1 d . . . . .
H72A H 0.677218 1.009349 0.380324 0.067 Uiso 1 1 calc R U . . .
H72B H 0.681411 0.977604 0.332815 0.067 Uiso 1 1 calc R U . . .
C73 C 0.70564(11) 0.8976(3) 0.39533(16) 0.0439(10) Uani 1 1 d . . . . .
C74 C 0.72440(17) 0.8503(3) 0.37760(19) 0.0599(13) Uani 1 1 d . . . . .
H74 H 0.719446 0.861086 0.343488 0.072 Uiso 1 1 calc R U . . .
C75 C 0.75046(15) 0.7868(4) 0.4063(2) 0.0569(12) Uani 1 1 d . . . . .
H75 H 0.762818 0.754749 0.392364 0.068 Uiso 1 1 calc R U . . .
C76 C 0.75757(16) 0.7726(4) 0.4569(2) 0.0625(14) Uani 1 1 d . . . . .
C77 C 0.73971(14) 0.8208(3) 0.47587(18) 0.0523(11) Uani 1 1 d . . . . .
H77 H 0.745003 0.811207 0.510263 0.063 Uiso 1 1 calc R U . . .
C78 C 0.71428(16) 0.8826(3) 0.44635(19) 0.0550(12) Uani 1 1 d . . . . .
H78 H 0.702425 0.915573 0.460617 0.066 Uiso 1 1 calc R U . . .
C79 C 0.78230(16) 0.6989(4) 0.4895(2) 0.0654(14) Uani 1 1 d . . . . .
H79A H 0.804479 0.690428 0.484116 0.078 Uiso 1 1 calc R U . . .
H79B H 0.793088 0.709833 0.527113 0.078 Uiso 1 1 calc R U . . .
C80 C 0.73588(15) 0.6090(3) 0.4963(2) 0.0605(13) Uani 1 1 d . . . . .
H80 H 0.740288 0.643444 0.524585 0.073 Uiso 1 1 calc R U . . .
C81 C 0.70843(15) 0.5463(3) 0.48050(18) 0.0514(11) Uani 1 1 d . . . . .
H81 H 0.693522 0.538641 0.496599 0.062 Uiso 1 1 calc R U . . .
C82 C 0.70322(14) 0.4931(3) 0.43866(18) 0.0494(11) Uani 1 1 d . . . . .
C83 C 0.72469(13) 0.5084(3) 0.41503(19) 0.0497(11) Uani 1 1 d . . . . .
H83 H 0.721409 0.475011 0.386937 0.060 Uiso 1 1 calc R U . . .
C84 C 0.75110(12) 0.5740(3) 0.43352(18) 0.0500(11) Uani 1 1 d . . . . .
H84 H 0.765768 0.584394 0.417358 0.060 Uiso 1 1 calc R U . . .
C85 C 0.67319(13) 0.4272(3) 0.41620(17) 0.0464(10) Uani 1 1 d . . . . .
C86 C 0.65125(13) 0.4053(3) 0.36362(17) 0.0486(11) Uani 1 1 d . . . . .
H86 H 0.656156 0.433765 0.339849 0.058 Uiso 1 1 calc R U . . .
C87 C 0.62321(13) 0.3457(3) 0.34426(16) 0.0429(10) Uani 1 1 d . . . . .
H87 H 0.608154 0.334513 0.307788 0.052 Uiso 1 1 calc R U . . .
C88 C 0.61722(11) 0.3020(3) 0.37870(15) 0.0379(9) Uani 1 1 d . . . . .
C89 C 0.63730(12) 0.3229(3) 0.43231(14) 0.0381(9) Uani 1 1 d . . . . .
H89 H 0.631214 0.295561 0.455277 0.046 Uiso 1 1 calc R U . . .
C90 C 0.66603(11) 0.3838(3) 0.45128(15) 0.0407(9) Uani 1 1 d . . . . .
H90 H 0.680733 0.396184 0.487611 0.049 Uiso 1 1 calc R U . . .
C91 C 0.39102(14) 0.6762(3) 0.18978(17) 0.0509(11) Uani 1 1 d . . . . .
C92 C 0.35159(15) 0.6786(4) 0.15655(18) 0.0569(12) Uani 1 1 d . . . . .
H92 H 0.341095 0.682094 0.119928 0.068 Uiso 1 1 calc R U . . .
C93 C 0.32579(14) 0.6759(4) 0.17586(17) 0.0561(12) Uani 1 1 d . . . . .
H93 H 0.298260 0.676473 0.151973 0.067 Uiso 1 1 calc R U . . .
C94 C 0.34044(12) 0.6724(3) 0.22941(16) 0.0441(10) Uani 1 1 d . . . . .
C95 C 0.38108(13) 0.6747(4) 0.26146(18) 0.0547(12) Uani 1 1 d . . . . .
H95 H 0.392007 0.671862 0.298194 0.066 Uiso 1 1 calc R U . . .
C96 C 0.40594(15) 0.6807(4) 0.24419(18) 0.0612(14) Uani 1 1 d . . . . .
H96 H 0.433217 0.687866 0.268196 0.073 Uiso 1 1 calc R U . . .
C97 C 0.27375(12) 0.5625(3) 0.26283(15) 0.0437(10) Uani 1 1 d . . . . .
H97 H 0.254681 0.519729 0.249133 0.052 Uiso 1 1 calc R U . . .
C98 C 0.29135(11) 0.5907(3) 0.23478(15) 0.0411(9) Uani 1 1 d . . . . .
H98 H 0.283360 0.567737 0.201473 0.049 Uiso 1 1 calc R U . . .
C99 C 0.31987(13) 0.6509(3) 0.25552(17) 0.0474(11) Uani 1 1 d . . . . .
C100 C 0.33052(13) 0.6880(3) 0.30454(16) 0.0465(10) Uani 1 1 d . . . . .
H100 H 0.349175 0.731523 0.318728 0.056 Uiso 1 1 calc R U . . .
C101 C 0.31276(12) 0.6585(3) 0.33083(17) 0.0438(10) Uani 1 1 d . . . . .
H101 H 0.320520 0.681417 0.364080 0.053 Uiso 1 1 calc R U . . .
C102 C 0.26780(14) 0.5552(3) 0.34101(19) 0.0514(11) Uani 1 1 d . . . . .
H10A H 0.258629 0.595676 0.357092 0.062 Uiso 1 1 calc R U . . .
H10B H 0.245636 0.519011 0.317024 0.062 Uiso 1 1 calc R U . . .
C103 C 0.30169(14) 0.5050(3) 0.38235(19) 0.0534(11) Uani 1 1 d . . . . .
C104 C 0.33264(13) 0.5336(4) 0.42980(18) 0.0524(11) Uani 1 1 d . . . . .
H104 H 0.333144 0.589531 0.439830 0.063 Uiso 1 1 calc R U . . .
C105 C 0.36216(14) 0.4815(2) 0.46179(12) 0.0485(10) Uani 1 1 d . . . . .
H105 H 0.381517 0.500784 0.495528 0.058 Uiso 1 1 calc DR U . . .
C106 C 0.36547(12) 0.4044(3) 0.44836(17) 0.0430(10) Uani 1 1 d . . . . .
C107 C 0.33660(12) 0.3732(3) 0.40047(18) 0.0459(10) Uani 1 1 d . . . . .
H107 H 0.338553 0.318065 0.391083 0.055 Uiso 1 1 calc R U . . .
C108 C 0.30423(11) 0.4227(3) 0.36540(18) 0.0448(10) Uani 1 1 d . . . . .
H108 H 0.284834 0.402602 0.331900 0.054 Uiso 1 1 calc R U . . .
C109 C 0.40193(14) 0.3522(4) 0.4842(2) 0.0629(14) Uani 1 1 d . . . . .
H10C H 0.418314 0.382858 0.517273 0.076 Uiso 1 1 calc R U . . .
H10D H 0.393333 0.300448 0.492923 0.076 Uiso 1 1 calc R U . . .
C110 C 0.43412(13) 0.2475(4) 0.45349(17) 0.0527(11) Uani 1 1 d . U . . .
H110 H 0.422732 0.201460 0.460401 0.063 Uiso 1 1 calc R U . . .
C111 C 0.45772(13) 0.2355(3) 0.43498(18) 0.0514(11) Uani 1 1 d . U . . .
H111 H 0.463046 0.180865 0.428817 0.062 Uiso 1 1 calc R U . . .
C112 C 0.47514(11) 0.3043(3) 0.42428(15) 0.0425(9) Uani 1 1 d . U . . .
C113 C 0.46749(12) 0.37762(11) 0.43232(19) 0.0505(10) Uani 1 1 d . U . . .
H113 H 0.478228 0.422537 0.423433 0.061 Uiso 1 1 calc DR U . . .
C114 C 0.44304(15) 0.3967(4) 0.4545(2) 0.0630(13) Uani 1 1 d . . . . .
H114 H 0.439465 0.451684 0.462443 0.076 Uiso 1 1 calc R U . . .
C115 C 0.50228(13) 0.2825(4) 0.40735(18) 0.0538(12) Uani 1 1 d . . . . .
C116 C 0.52373(14) 0.2084(3) 0.41993(16) 0.0471(10) Uani 1 1 d . . . . .
H116 H 0.519728 0.167327 0.439358 0.057 Uiso 1 1 calc R U . . .
C117 C 0.55029(12) 0.1938(3) 0.40488(15) 0.0416(9) Uani 1 1 d . . . . .
H117 H 0.564162 0.142933 0.413652 0.050 Uiso 1 1 calc R U . . .
C118 C 0.55702(12) 0.2538(3) 0.37660(15) 0.0401(9) Uani 1 1 d . . . . .
C119 C 0.53645(13) 0.3283(3) 0.36462(16) 0.0462(10) Uani 1 1 d . . . . .
H119 H 0.541572 0.371006 0.347184 0.055 Uiso 1 1 calc R U . . .
C120 C 0.50928(13) 0.3396(3) 0.37792(17) 0.0476(10) Uani 1 1 d . . . . .
H120 H 0.494097 0.388752 0.366724 0.057 Uiso 1 1 calc R U . . .
C121 C 0.41444(13) 0.5968(3) 0.13953(19) 0.0537(11) Uani 1 1 d . . . . .
C122 C 0.41788(13) 0.6606(3) 0.17058(16) 0.0490(10) Uani 1 1 d . . . . .
C123 C 0.58562(11) 0.2376(3) 0.36103(15) 0.0423(9) Uani 1 1 d . . . . .
C124 C 0.57949(11) 0.1741(3) 0.32488(16) 0.0442(9) Uani 1 1 d . . . . .
C125 C 0.63186(15) 0.7227(3) 0.2280(2) 0.0643(12) Uani 1 1 d . . . . .
H125 H 0.614967 0.750977 0.236332 0.077 Uiso 1 1 calc R U . . .
C126 C 0.63000(17) 0.7370(3) 0.1793(2) 0.0737(16) Uani 1 1 d . . . . .
H126 H 0.611280 0.773956 0.153921 0.088 Uiso 1 1 calc R U . . .
C127 C 0.65493(12) 0.6973(3) 0.17076(19) 0.0573(11) Uani 1 1 d . . . . .
H127 H 0.653093 0.705576 0.138154 0.069 Uiso 1 1 calc R U . . .
C128 C 0.68309(13) 0.6453(3) 0.20574(17) 0.0531(10) Uani 1 1 d . . . . .
H128 H 0.701359 0.620467 0.198629 0.064 Uiso 1 1 calc R U . . .
C129 C 0.68444(12) 0.6292(3) 0.25301(19) 0.0578(11) Uani 1 1 d . . . . .
H129 H 0.703256 0.592034 0.278075 0.069 Uiso 1 1 calc R U . . .
C130 C 0.65891(17) 0.6670(4) 0.2618(2) 0.0807(16) Uani 1 1 d . . . . .
C131 C 0.66253(16) 0.6431(4) 0.3130(2) 0.0691(13) Uani 1 1 d . . . . .
H13A H 0.679140 0.684802 0.339677 0.083 Uiso 1 1 calc R U . . .
H13B H 0.676467 0.589529 0.324452 0.083 Uiso 1 1 calc R U . . .
C132 C 0.62361(14) 0.6352(3) 0.3125(2) 0.0596(12) Uani 1 1 d . . . . .
H132 H 0.607627 0.686669 0.298088 0.072 Uiso 1 1 calc R U . . .
C133 C 0.60687(18) 0.5681(4) 0.27353(17) 0.0861(19) Uani 1 1 d D . . . .
C134 C 0.59662(16) 0.5907(3) 0.36389(19) 0.0643(13) Uani 1 1 d . . . . .
C135 C 0.59608(13) 0.6247(3) 0.41182(13) 0.0631(11) Uani 1 1 d . U . . .
H135 H 0.603745 0.581893 0.439599 0.076 Uiso 1 1 calc R U . . .
C136 C 0.55745(13) 0.6675(3) 0.39702(19) 0.0594(10) Uani 1 1 d . U . . .
H13C H 0.561285 0.694579 0.429007 0.071 Uiso 1 1 calc R U . . .
H13D H 0.553259 0.712109 0.371990 0.071 Uiso 1 1 calc R U . . .
C137 C 0.52015(12) 0.6190(3) 0.37379(16) 0.0482(8) Uani 1 1 d . U . . .
C138 C 0.49687(12) 0.5991(3) 0.32144(16) 0.0477(9) Uani 1 1 d . . . . .
H138 H 0.505208 0.613704 0.298019 0.057 Uiso 1 1 calc R U . . .
C139 C 0.46164(14) 0.5584(3) 0.30259(17) 0.0570(10) Uani 1 1 d . U . . .
H139 H 0.445921 0.545013 0.266487 0.068 Uiso 1 1 calc R U . . .
C140 C 0.44921(15) 0.5368(3) 0.33686(18) 0.0622(11) Uani 1 1 d . U . . .
H140 H 0.425662 0.506491 0.324695 0.075 Uiso 1 1 calc R U . . .
C141 C 0.47183(13) 0.56051(11) 0.38902(18) 0.0615(12) Uani 1 1 d . . . . .
H141 H 0.462270 0.551339 0.411748 0.074 Uiso 1 1 calc DR U . . .
C142 C 0.50750(14) 0.5967(3) 0.40799(18) 0.0586(11) Uani 1 1 d . U . . .
H142 H 0.523871 0.606833 0.444443 0.070 Uiso 1 1 calc R U . . .
C143 C 0.36734(14) 0.1100(3) 0.3034(2) 0.0601(12) Uani 1 1 d . . . . .
H143 H 0.382466 0.110319 0.287336 0.072 Uiso 1 1 calc R U . . .
C144 C 0.38173(14) 0.0737(4) 0.3505(2) 0.0783(17) Uani 1 1 d . . . . .
H144 H 0.406263 0.045956 0.366648 0.094 Uiso 1 1 calc R U . . .
C145 C 0.35941(14) 0.0771(3) 0.37667(19) 0.0638(13) Uani 1 1 d . . . . .
H145 H 0.369732 0.055062 0.410804 0.077 Uiso 1 1 calc R U . . .
C146 C 0.32301(14) 0.1132(3) 0.35015(19) 0.0630(12) Uani 1 1 d . . . . .
H146 H 0.308013 0.113768 0.366430 0.076 Uiso 1 1 calc R U . . .
C147 C 0.30743(13) 0.1477(3) 0.30294(17) 0.0539(9) Uani 1 1 d . U . . .
H147 H 0.282034 0.171627 0.286522 0.065 Uiso 1 1 calc R U . . .
C148 C 0.32900(13) 0.1484(3) 0.27721(16) 0.0531(9) Uani 1 1 d . U . . .
C149 C 0.31052(14) 0.1837(3) 0.22368(17) 0.0607(12) Uani 1 1 d . . . . .
H14A H 0.299354 0.137512 0.198330 0.073 Uiso 1 1 calc R U . . .
H14B H 0.288407 0.219141 0.217806 0.073 Uiso 1 1 calc R U . . .
C150 C 0.33590(14) 0.2327(3) 0.21157(19) 0.0652(13) Uani 1 1 d . . . . .
H150 H 0.319712 0.277162 0.186271 0.078 Uiso 1 1 calc R U . . .
C151 C 0.36098(15) 0.2703(3) 0.2632(2) 0.0675(13) Uani 1 1 d . . . . .
C152 C 0.39034(18) 0.2276(3) 0.1881(2) 0.0695(14) Uani 1 1 d . . . . .
C153 C 0.39456(13) 0.1956(3) 0.14204(18) 0.0577(11) Uani 1 1 d . . . . .
H153 H 0.410520 0.143782 0.154566 0.069 Uiso 1 1 calc R U . . .
C154 C 0.41248(12) 0.2493(3) 0.11768(18) 0.0603(11) Uani 1 1 d . U . . .
H15A H 0.390233 0.280576 0.089406 0.072 Uiso 1 1 calc R U . . .
H15B H 0.428898 0.290364 0.144898 0.072 Uiso 1 1 calc R U . . .
C155 C 0.43581(13) 0.2229(4) 0.09558(18) 0.0685(13) Uani 1 1 d . U . . .
C156 C 0.47100(13) 0.2588(3) 0.1107(2) 0.0655(13) Uani 1 1 d . . . . .
H156 H 0.482378 0.298201 0.138262 0.079 Uiso 1 1 calc R U . . .
C157 C 0.49048(14) 0.2345(3) 0.08314(18) 0.0585(12) Uani 1 1 d . . . . .
H157 H 0.514787 0.258990 0.092036 0.070 Uiso 1 1 calc R U . . .
C158 C 0.47362(13) 0.1758(3) 0.04404(17) 0.0594(12) Uani 1 1 d . . . . .
H158 H 0.486496 0.159071 0.026373 0.071 Uiso 1 1 calc R U . . .
C159 C 0.43783(13) 0.1415(3) 0.03066(18) 0.0616(12) Uani 1 1 d . . . . .
H159 H 0.426321 0.101462 0.003519 0.074 Uiso 1 1 calc R U . . .
C160 C 0.41926(14) 0.1632(3) 0.05480(17) 0.0602(12) Uani 1 1 d . . . . .
H160 H 0.394739 0.138657 0.044790 0.072 Uiso 1 1 calc R U . . .
N1 N 0.24225(10) 0.2124(2) 0.02690(13) 0.0503(9) Uani 1 1 d . . . . .
N2 N 0.36248(11) -0.0880(2) 0.16478(15) 0.0542(10) Uani 1 1 d . . . . .
N3 N 0.57656(10) 0.5048(2) 0.04044(12) 0.0446(8) Uani 1 1 d . . . . .
N4 N 0.71502(10) 0.2323(2) 0.18860(14) 0.0460(8) Uani 1 1 d . . . . .
N5 N 0.63543(10) 0.9254(2) 0.33380(13) 0.0430(8) Uani 1 1 d . . . . .
N6 N 0.75691(10) 0.6231(3) 0.47289(15) 0.0566(10) Uani 1 1 d . . . . .
N7 N 0.28530(9) 0.5996(3) 0.31161(12) 0.0444(8) Uani 1 1 d . . . . .
N8 N 0.42587(11) 0.3308(3) 0.46307(15) 0.0620(11) Uani 1 1 d . . . . .
N9 N 0.62831(11) 0.6140(2) 0.36328(15) 0.0532(9) Uani 1 1 d . . . . .
H9 H 0.651498 0.615357 0.392251 0.064 Uiso 1 1 d R U . . .
N10 N 0.62264(10) 0.6958(3) 0.43052(15) 0.0590(9) Uani 1 1 d . U . . .
H10F H 0.625566 0.715621 0.460790 0.071 Uiso 1 1 d R U . . .
H10G H 0.612150 0.735839 0.405533 0.071 Uiso 1 1 d R U . . .
N11 N 0.36069(13) 0.1919(3) 0.19245(17) 0.0705(12) Uani 1 1 d . . . . .
H11A H 0.355219 0.140019 0.182281 0.085 Uiso 1 1 d R U . . .
N12 N 0.35326(12) 0.1699(3) 0.10247(16) 0.0653(11) Uani 1 1 d . . . . .
H12D H 0.348372 0.118268 0.109760 0.078 Uiso 1 1 d R U . . .
H12E H 0.350830 0.169882 0.070526 0.078 Uiso 1 1 d R U . . .
O1 O 0.60653(11) 0.5661(2) 0.23152(14) 0.0697(10) Uani 1 1 d D . . . .
O2 O 0.58602(11) 0.5151(2) 0.27811(13) 0.0691(9) Uani 1 1 d . . . . .
O3 O 0.56560(10) 0.5587(2) 0.33021(13) 0.0623(8) Uani 1 1 d . . . . .
O4 O 0.34885(9) 0.30502(19) 0.29092(13) 0.0587(8) Uani 1 1 d . . . . .
O5 O 0.39612(9) 0.28262(19) 0.28120(11) 0.0530(7) Uani 1 1 d . . . . .
O6 O 0.41167(12) 0.2845(2) 0.21143(14) 0.0723(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(7) . ?
C1 C6 1.397(6) . ?
C1 C121 1.492(5) . ?
C2 C3 1.421(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(6) . ?
C4 C9 1.498(7) . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.366(7) . ?
C7 N1 1.437(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.344(7) . ?
C10 C11 1.376(7) . ?
C10 H10 0.9500 . ?
C11 N1 1.345(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.486(7) . ?
C12 N1 1.508(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.388(7) . ?
C13 C14 1.396(6) . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(6) . ?
C16 C19 1.529(7) . ?
C17 C18 1.364(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N2 1.541(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N2 1.322(6) . ?
C20 C21 1.407(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.337(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(8) . ?
C22 C25 1.491(7) . ?
C23 C24 1.399(7) . ?
C23 H23 0.9500 . ?
C24 N2 1.370(5) . ?
C24 H24 0.9500 . ?
C25 C30 1.308(8) . ?
C25 C26 1.500(8) . ?
C26 C27 1.367(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.485(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.343(6) . ?
C28 C124 1.497(5) . ?
C29 C30 1.400(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.359(7) . ?
C31 C32 1.400(7) . ?
C31 C121 1.492(5) . ?
C32 C33 1.390(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(6) . ?
C34 C39 1.495(6) . ?
C35 C36 1.417(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N3 1.329(6) . ?
C37 C38 1.412(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.350(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.449(7) . ?
C40 C41 1.321(7) . ?
C40 H40 0.9500 . ?
C41 N3 1.405(5) . ?
C41 H41 0.9500 . ?
C42 N3 1.536(4) . ?
C42 C43 1.540(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.387(7) . ?
C43 C48 1.405(8) . ?
C44 C45 1.373(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.333(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.416(6) . ?
C46 C49 1.588(6) . ?
C47 C48 1.407(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 N4 1.489(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.339(7) . ?
C50 N4 1.393(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.411(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.402(7) . ?
C52 C55 1.469(7) . ?
C53 C54 1.416(6) . ?
C53 H53 0.9500 . ?
C54 N4 1.388(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(7) . ?
C55 C60 1.406(6) . ?
C56 C57 1.401(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.423(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.420(5) . ?
C58 C124 1.448(4) . ?
C59 C60 1.350(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.345(8) . ?
C61 C62 1.491(9) . ?
C61 C122 1.501(5) . ?
C62 C63 1.379(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.405(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.330(8) . ?
C64 C69 1.517(7) . ?
C65 C66 1.334(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 N5 1.315(5) . ?
C67 C68 1.398(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.370(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(7) . ?
C70 C71 1.358(7) . ?
C70 H70 0.9500 . ?
C71 N5 1.385(5) . ?
C71 H71 0.9500 . ?
C72 N5 1.483(5) . ?
C72 C73 1.504(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.359(7) . ?
C73 C78 1.401(6) . ?
C74 C75 1.395(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.408(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.365(8) . ?
C76 C79 1.531(7) . ?
C77 C78 1.371(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 N6 1.503(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 N6 1.367(6) . ?
C80 C81 1.384(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.444(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(7) . ?
C82 C85 1.479(7) . ?
C83 C84 1.392(7) . ?
C83 H83 0.9500 . ?
C84 N6 1.338(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(6) . ?
C85 C90 1.411(6) . ?
C86 C87 1.359(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.371(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.412(5) . ?
C88 C123 1.505(4) . ?
C89 C90 1.391(6) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 C92 1.357(7) . ?
C91 C96 1.415(6) . ?
C91 C122 1.481(5) . ?
C92 C93 1.423(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.393(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.392(6) . ?
C94 C99 1.442(6) . ?
C95 C96 1.342(7) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 N7 1.416(4) . ?
C97 C98 1.423(6) . ?
C97 H97 0.9500 . ?
C98 C99 1.377(7) . ?
C98 H98 0.9500 . ?
C99 C100 1.431(6) . ?
C100 C101 1.391(6) . ?
C100 H100 0.9500 . ?
C101 N7 1.337(5) . ?
C101 H101 0.9500 . ?
C102 C103 1.510(6) . ?
C102 N7 1.557(5) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.390(7) . ?
C103 C108 1.448(7) . ?
C104 C105 1.358(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.338(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.385(6) . ?
C106 C109 1.536(6) . ?
C107 C108 1.416(6) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 N8 1.438(5) . ?
C109 H10C 0.9900 . ?
C109 H10D 0.9900 . ?
C110 C111 1.334(7) . ?
C110 N8 1.453(6) . ?
C110 H110 0.9500 . ?
C111 C112 1.435(7) . ?
C111 H111 0.9500 . ?
C112 C113 1.279(5) . ?
C112 C115 1.460(6) . ?
C113 C114 1.474(7) . ?
C113 H113 0.9500 . ?
C114 N8 1.362(6) . ?
C114 H114 0.9500 . ?
C115 C120 1.402(7) . ?
C115 C116 1.407(7) . ?
C116 C117 1.374(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.403(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.398(7) . ?
C118 C123 1.466(4) . ?
C119 C120 1.350(6) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.347(7) . ?
C123 C124 1.417(6) . ?
C125 C130 1.366(7) . ?
C125 C126 1.441(8) . ?
C125 H125 0.9500 . ?
C126 C127 1.317(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.358(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.413(7) . ?
C128 H128 0.9500 . ?
C129 C130 1.328(8) . ?
C129 H129 0.9500 . ?
C130 C131 1.516(8) . ?
C131 C132 1.553(8) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 N9 1.473(7) . ?
C132 C133 1.475(7) . ?
C132 H132 1.0000 . ?
C133 O1 1.2516(14) . ?
C133 O2 1.252(7) . ?
C134 O3 1.233(6) . ?
C134 N9 1.331(7) . ?
C134 C135 1.548(7) . ?
C135 N10 1.465(6) . ?
C135 C136 1.532(7) . ?
C135 H135 1.0000 . ?
C136 C137 1.498(6) . ?
C136 H13C 0.9900 . ?
C136 H13D 0.9900 . ?
C137 C138 1.381(6) . ?
C137 C142 1.406(7) . ?
C138 C139 1.382(6) . ?
C138 H138 0.9500 . ?
C139 C140 1.398(7) . ?
C139 H139 0.9500 . ?
C140 C141 1.390(7) . ?
C140 H140 0.9500 . ?
C141 C142 1.362(7) . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C143 C144 1.349(7) . ?
C143 C148 1.449(7) . ?
C143 H143 0.9500 . ?
C144 C145 1.464(9) . ?
C144 H144 0.9500 . ?
C145 C146 1.373(7) . ?
C145 H145 0.9500 . ?
C146 C147 1.334(6) . ?
C146 H146 0.9500 . ?
C147 C148 1.425(7) . ?
C147 H147 0.9500 . ?
C148 C149 1.485(6) . ?
C149 C150 1.474(7) . ?
C149 H14A 0.9900 . ?
C149 H14B 0.9900 . ?
C150 C151 1.465(7) . ?
C150 N11 1.530(8) . ?
C150 H150 1.0000 . ?
C151 O5 1.231(6) . ?
C151 O4 1.290(6) . ?
C152 O6 1.201(7) . ?
C152 N11 1.385(8) . ?
C152 C153 1.562(8) . ?
C153 N12 1.505(6) . ?
C153 C154 1.532(7) . ?
C153 H153 1.0000 . ?
C154 C155 1.461(7) . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C155 C156 1.363(8) . ?
C155 C160 1.422(7) . ?
C156 C157 1.454(8) . ?
C156 H156 0.9500 . ?
C157 C158 1.380(7) . ?
C157 H157 0.9500 . ?
C158 C159 1.385(7) . ?
C158 H158 0.9500 . ?
C159 C160 1.326(7) . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
N9 H9 0.8801 . ?
N10 H10F 0.9100 . ?
N10 H10G 0.9100 . ?
N11 H11A 0.8800 . ?
N12 H12D 0.9100 . ?
N12 H12E 0.9100 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.0(5) . . ?
C2 C1 C121 121.7(4) . . ?
C6 C1 C121 118.3(4) . . ?
C1 C2 C3 121.7(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C4 116.6(4) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 C9 121.5(4) . . ?
C3 C4 C9 117.5(4) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 N1 118.3(4) . . ?
C8 C7 H7 120.9 . . ?
N1 C7 H7 120.9 . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 118.0(5) . . ?
C10 C9 C4 119.8(4) . . ?
C8 C9 C4 122.1(4) . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
N1 C11 C10 121.1(5) . . ?
N1 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 N1 110.7(3) . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C18 C13 C14 118.8(4) . . ?
C18 C13 C12 120.6(4) . . ?
C14 C13 C12 120.6(5) . . ?
C15 C14 C13 122.1(5) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 117.5(5) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C17 121.9(5) . . ?
C15 C16 C19 123.9(4) . . ?
C17 C16 C19 113.9(5) . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C16 C19 N2 107.4(4) . . ?
C16 C19 H19A 110.2 . . ?
N2 C19 H19A 110.2 . . ?
C16 C19 H19B 110.2 . . ?
N2 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
N2 C20 C21 117.1(4) . . ?
N2 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
C22 C21 C20 126.3(6) . . ?
C22 C21 H21 116.9 . . ?
C20 C21 H21 116.9 . . ?
C21 C22 C23 113.5(5) . . ?
C21 C22 C25 121.1(5) . . ?
C23 C22 C25 124.7(5) . . ?
C24 C23 C22 122.7(5) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
N2 C24 C23 118.2(5) . . ?
N2 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C30 C25 C22 122.3(5) . . ?
C30 C25 C26 122.2(5) . . ?
C22 C25 C26 115.2(4) . . ?
C27 C26 C25 115.1(5) . . ?
C27 C26 H26 122.4 . . ?
C25 C26 H26 122.4 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 C124 122.0(4) . . ?
C27 C28 C124 117.8(4) . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 122.0(5) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C36 C31 C32 118.3(4) . . ?
C36 C31 C121 119.1(4) . . ?
C32 C31 C121 122.6(4) . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 C39 117.9(4) . . ?
C35 C34 C39 121.1(4) . . ?
C34 C35 C36 117.2(4) . . ?
C34 C35 H35 121.4 . . ?
C36 C35 H35 121.4 . . ?
C31 C36 C35 122.7(5) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
N3 C37 C38 121.2(4) . . ?
N3 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 118.3(4) . . ?
C38 C39 C34 125.8(5) . . ?
C40 C39 C34 115.6(4) . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 N3 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
N3 C41 H41 119.4 . . ?
N3 C42 C43 107.0(3) . . ?
N3 C42 H42A 110.3 . . ?
C43 C42 H42A 110.3 . . ?
N3 C42 H42B 110.3 . . ?
C43 C42 H42B 110.3 . . ?
H42A C42 H42B 108.6 . . ?
C44 C43 C48 120.0(4) . . ?
C44 C43 C42 121.6(5) . . ?
C48 C43 C42 118.2(4) . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 121.5(4) . . ?
C45 C46 C49 119.0(4) . . ?
C47 C46 C49 119.4(4) . . ?
C48 C47 C46 118.1(4) . . ?
C48 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C43 C48 C47 119.0(4) . . ?
C43 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
N4 C49 C46 108.5(3) . . ?
N4 C49 H49A 110.0 . . ?
C46 C49 H49A 110.0 . . ?
N4 C49 H49B 110.0 . . ?
C46 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C51 C50 N4 119.7(5) . . ?
C51 C50 H50 120.1 . . ?
N4 C50 H50 120.1 . . ?
C50 C51 C52 121.7(5) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 119.0(4) . . ?
C53 C52 C55 123.0(5) . . ?
C51 C52 C55 117.5(5) . . ?
C52 C53 C54 119.4(5) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
N4 C54 C53 118.7(4) . . ?
N4 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C56 C55 C60 118.5(4) . . ?
C56 C55 C52 110.5(4) . . ?
C60 C55 C52 130.3(4) . . ?
C55 C56 C57 121.1(4) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C58 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 117.1(4) . . ?
C59 C58 C124 124.8(3) . . ?
C57 C58 C124 115.7(3) . . ?
C60 C59 C58 122.3(4) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C59 C60 C55 120.9(4) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C66 C61 C62 117.7(5) . . ?
C66 C61 C122 119.3(5) . . ?
C62 C61 C122 123.0(5) . . ?
C63 C62 C61 116.9(6) . . ?
C63 C62 H62 121.6 . . ?
C61 C62 H62 121.6 . . ?
C62 C63 C64 121.5(6) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C65 C64 C63 117.3(5) . . ?
C65 C64 C69 124.3(5) . . ?
C63 C64 C69 118.3(5) . . ?
C64 C65 C66 125.1(6) . . ?
C64 C65 H65 117.5 . . ?
C66 C65 H65 117.5 . . ?
C65 C66 C61 121.1(6) . . ?
C65 C66 H66 119.4 . . ?
C61 C66 H66 119.4 . . ?
N5 C67 C68 124.5(4) . . ?
N5 C67 H67 117.7 . . ?
C68 C67 H67 117.7 . . ?
C69 C68 C67 117.4(5) . . ?
C69 C68 H68 121.3 . . ?
C67 C68 H68 121.3 . . ?
C68 C69 C70 120.0(4) . . ?
C68 C69 C64 118.5(4) . . ?
C70 C69 C64 121.4(4) . . ?
C71 C70 C69 118.8(4) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C70 C71 N5 123.0(5) . . ?
C70 C71 H71 118.5 . . ?
N5 C71 H71 118.5 . . ?
N5 C72 C73 111.4(4) . . ?
N5 C72 H72A 109.3 . . ?
C73 C72 H72A 109.3 . . ?
N5 C72 H72B 109.3 . . ?
C73 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C74 C73 C78 117.1(4) . . ?
C74 C73 C72 120.0(4) . . ?
C78 C73 C72 122.8(4) . . ?
C73 C74 C75 124.2(5) . . ?
C73 C74 H74 117.9 . . ?
C75 C74 H74 117.9 . . ?
C74 C75 C76 116.8(5) . . ?
C74 C75 H75 121.6 . . ?
C76 C75 H75 121.6 . . ?
C77 C76 C75 119.9(5) . . ?
C77 C76 C79 118.9(5) . . ?
C75 C76 C79 121.0(5) . . ?
C76 C77 C78 121.5(5) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C77 C78 C73 120.5(5) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
N6 C79 C76 108.9(4) . . ?
N6 C79 H79A 109.9 . . ?
C76 C79 H79A 109.9 . . ?
N6 C79 H79B 109.9 . . ?
C76 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
N6 C80 C81 122.5(5) . . ?
N6 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C80 C81 C82 117.7(5) . . ?
C80 C81 H81 121.2 . . ?
C82 C81 H81 121.2 . . ?
C83 C82 C81 119.2(5) . . ?
C83 C82 C85 117.9(4) . . ?
C81 C82 C85 122.7(4) . . ?
C82 C83 C84 118.4(5) . . ?
C82 C83 H83 120.8 . . ?
C84 C83 H83 120.8 . . ?
N6 C84 C83 123.4(4) . . ?
N6 C84 H84 118.3 . . ?
C83 C84 H84 118.3 . . ?
C86 C85 C90 117.6(4) . . ?
C86 C85 C82 125.6(4) . . ?
C90 C85 C82 116.8(4) . . ?
C87 C86 C85 123.8(4) . . ?
C87 C86 H86 118.1 . . ?
C85 C86 H86 118.1 . . ?
C86 C87 C88 118.3(4) . . ?
C86 C87 H87 120.9 . . ?
C88 C87 H87 120.9 . . ?
C87 C88 C89 120.9(4) . . ?
C87 C88 C123 122.4(3) . . ?
C89 C88 C123 116.2(3) . . ?
C90 C89 C88 119.6(4) . . ?
C90 C89 H89 120.2 . . ?
C88 C89 H89 120.2 . . ?
C89 C90 C85 119.5(4) . . ?
C89 C90 H90 120.2 . . ?
C85 C90 H90 120.2 . . ?
C92 C91 C96 118.3(4) . . ?
C92 C91 C122 121.4(4) . . ?
C96 C91 C122 120.0(4) . . ?
C91 C92 C93 120.8(4) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 H92 119.6 . . ?
C94 C93 C92 120.7(4) . . ?
C94 C93 H93 119.6 . . ?
C92 C93 H93 119.6 . . ?
C95 C94 C93 115.6(4) . . ?
C95 C94 C99 115.1(4) . . ?
C93 C94 C99 128.2(4) . . ?
C96 C95 C94 124.7(4) . . ?
C96 C95 H95 117.6 . . ?
C94 C95 H95 117.6 . . ?
C95 C96 C91 119.2(5) . . ?
C95 C96 H96 120.4 . . ?
C91 C96 H96 120.4 . . ?
N7 C97 C98 118.5(4) . . ?
N7 C97 H97 120.7 . . ?
C98 C97 H97 120.7 . . ?
C99 C98 C97 120.5(4) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C98 C99 C100 119.6(4) . . ?
C98 C99 C94 119.9(4) . . ?
C100 C99 C94 120.4(4) . . ?
C101 C100 C99 118.1(4) . . ?
C101 C100 H100 121.0 . . ?
C99 C100 H100 121.0 . . ?
N7 C101 C100 123.2(4) . . ?
N7 C101 H101 118.4 . . ?
C100 C101 H101 118.4 . . ?
C103 C102 N7 103.7(3) . . ?
C103 C102 H10A 111.0 . . ?
N7 C102 H10A 111.0 . . ?
C103 C102 H10B 111.0 . . ?
N7 C102 H10B 111.0 . . ?
H10A C102 H10B 109.0 . . ?
C104 C103 C108 118.5(4) . . ?
C104 C103 C102 126.8(5) . . ?
C108 C103 C102 113.8(4) . . ?
C105 C104 C103 119.8(5) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C106 C105 C104 123.6(4) . . ?
C106 C105 H105 118.2 . . ?
C104 C105 H105 118.2 . . ?
C105 C106 C107 119.4(4) . . ?
C105 C106 C109 120.6(4) . . ?
C107 C106 C109 119.9(5) . . ?
C106 C107 C108 120.5(5) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C107 C108 C103 117.7(4) . . ?
C107 C108 H108 121.2 . . ?
C103 C108 H108 121.2 . . ?
N8 C109 C106 115.5(4) . . ?
N8 C109 H10C 108.4 . . ?
C106 C109 H10C 108.4 . . ?
N8 C109 H10D 108.4 . . ?
C106 C109 H10D 108.4 . . ?
H10C C109 H10D 107.5 . . ?
C111 C110 N8 119.9(5) . . ?
C111 C110 H110 120.0 . . ?
N8 C110 H110 120.0 . . ?
C110 C111 C112 120.7(5) . . ?
C110 C111 H111 119.6 . . ?
C112 C111 H111 119.6 . . ?
C113 C112 C111 119.1(4) . . ?
C113 C112 C115 125.7(5) . . ?
C111 C112 C115 115.2(5) . . ?
C112 C113 C114 124.0(4) . . ?
C112 C113 H113 118.0 . . ?
C114 C113 H113 118.0 . . ?
N8 C114 C113 116.0(5) . . ?
N8 C114 H114 122.0 . . ?
C113 C114 H114 122.0 . . ?
C120 C115 C116 115.8(4) . . ?
C120 C115 C112 119.2(4) . . ?
C116 C115 C112 124.9(5) . . ?
C117 C116 C115 121.8(4) . . ?
C117 C116 H116 119.1 . . ?
C115 C116 H116 119.1 . . ?
C116 C117 C118 120.3(4) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.9 . . ?
C119 C118 C117 118.6(4) . . ?
C119 C118 C123 121.7(3) . . ?
C117 C118 C123 119.7(4) . . ?
C120 C119 C118 119.8(4) . . ?
C120 C119 H119 120.1 . . ?
C118 C119 H119 120.1 . . ?
C119 C120 C115 123.5(4) . . ?
C119 C120 H120 118.2 . . ?
C115 C120 H120 118.2 . . ?
C122 C121 C31 122.4(4) . . ?
C122 C121 C1 125.2(4) . . ?
C31 C121 C1 112.4(3) . . ?
C121 C122 C91 124.4(4) . . ?
C121 C122 C61 117.3(4) . . ?
C91 C122 C61 117.4(3) . . ?
C124 C123 C118 121.3(3) . . ?
C124 C123 C88 123.3(3) . . ?
C118 C123 C88 114.5(3) . . ?
C123 C124 C58 121.5(4) . . ?
C123 C124 C28 119.7(3) . . ?
C58 C124 C28 118.6(3) . . ?
C130 C125 C126 117.3(5) . . ?
C130 C125 H125 121.4 . . ?
C126 C125 H125 121.4 . . ?
C127 C126 C125 118.3(5) . . ?
C127 C126 H126 120.9 . . ?
C125 C126 H126 120.9 . . ?
C126 C127 C128 124.0(5) . . ?
C126 C127 H127 118.0 . . ?
C128 C127 H127 118.0 . . ?
C127 C128 C129 118.1(5) . . ?
C127 C128 H128 121.0 . . ?
C129 C128 H128 121.0 . . ?
C130 C129 C128 118.8(4) . . ?
C130 C129 H129 120.6 . . ?
C128 C129 H129 120.6 . . ?
C129 C130 C125 123.5(6) . . ?
C129 C130 C131 113.9(5) . . ?
C125 C130 C131 122.6(6) . . ?
C130 C131 C132 116.4(4) . . ?
C130 C131 H13A 108.2 . . ?
C132 C131 H13A 108.2 . . ?
C130 C131 H13B 108.2 . . ?
C132 C131 H13B 108.2 . . ?
H13A C131 H13B 107.4 . . ?
N9 C132 C133 114.0(4) . . ?
N9 C132 C131 114.9(4) . . ?
C133 C132 C131 96.2(4) . . ?
N9 C132 H132 110.4 . . ?
C133 C132 H132 110.4 . . ?
C131 C132 H132 110.4 . . ?
O1 C133 O2 115.7(5) . . ?
O1 C133 C132 125.2(5) . . ?
O2 C133 C132 118.1(4) . . ?
O3 C134 N9 131.8(5) . . ?
O3 C134 C135 114.5(5) . . ?
N9 C134 C135 112.7(4) . . ?
N10 C135 C136 100.2(4) . . ?
N10 C135 C134 106.0(3) . . ?
C136 C135 C134 113.0(3) . . ?
N10 C135 H135 112.3 . . ?
C136 C135 H135 112.3 . . ?
C134 C135 H135 112.3 . . ?
C137 C136 C135 120.5(4) . . ?
C137 C136 H13C 107.2 . . ?
C135 C136 H13C 107.2 . . ?
C137 C136 H13D 107.2 . . ?
C135 C136 H13D 107.2 . . ?
H13C C136 H13D 106.8 . . ?
C138 C137 C142 118.8(4) . . ?
C138 C137 C136 124.6(4) . . ?
C142 C137 C136 116.5(4) . . ?
C137 C138 C139 121.0(4) . . ?
C137 C138 H138 119.5 . . ?
C139 C138 H138 119.5 . . ?
C138 C139 C140 119.7(4) . . ?
C138 C139 H139 120.1 . . ?
C140 C139 H139 120.1 . . ?
C141 C140 C139 119.0(5) . . ?
C141 C140 H140 120.5 . . ?
C139 C140 H140 120.5 . . ?
C142 C141 C140 120.9(5) . . ?
C142 C141 H141 119.5 . . ?
C140 C141 H141 119.5 . . ?
C141 C142 C137 120.2(4) . . ?
C141 C142 H142 119.9 . . ?
C137 C142 H142 119.9 . . ?
C144 C143 C148 120.6(5) . . ?
C144 C143 H143 119.7 . . ?
C148 C143 H143 119.7 . . ?
C143 C144 C145 119.7(5) . . ?
C143 C144 H144 120.1 . . ?
C145 C144 H144 120.1 . . ?
C146 C145 C144 117.7(5) . . ?
C146 C145 H145 121.2 . . ?
C144 C145 H145 121.2 . . ?
C147 C146 C145 124.0(6) . . ?
C147 C146 H146 118.0 . . ?
C145 C146 H146 118.0 . . ?
C146 C147 C148 119.8(4) . . ?
C146 C147 H147 120.1 . . ?
C148 C147 H147 120.1 . . ?
C147 C148 C143 118.1(4) . . ?
C147 C148 C149 119.1(4) . . ?
C143 C148 C149 122.7(5) . . ?
C150 C149 C148 116.9(4) . . ?
C150 C149 H14A 108.1 . . ?
C148 C149 H14A 108.1 . . ?
C150 C149 H14B 108.1 . . ?
C148 C149 H14B 108.1 . . ?
H14A C149 H14B 107.3 . . ?
C151 C150 C149 98.3(5) . . ?
C151 C150 N11 110.7(4) . . ?
C149 C150 N11 121.6(5) . . ?
C151 C150 H150 108.5 . . ?
C149 C150 H150 108.5 . . ?
N11 C150 H150 108.5 . . ?
O5 C151 O4 111.9(4) . . ?
O5 C151 C150 121.9(5) . . ?
O4 C151 C150 125.5(5) . . ?
O6 C152 N11 130.3(6) . . ?
O6 C152 C153 113.4(5) . . ?
N11 C152 C153 115.9(5) . . ?
N12 C153 C154 112.0(4) . . ?
N12 C153 C152 102.0(4) . . ?
C154 C153 C152 121.7(4) . . ?
N12 C153 H153 106.8 . . ?
C154 C153 H153 106.8 . . ?
C152 C153 H153 106.8 . . ?
C155 C154 C153 128.2(5) . . ?
C155 C154 H15A 105.2 . . ?
C153 C154 H15A 105.2 . . ?
C155 C154 H15B 105.2 . . ?
C153 C154 H15B 105.2 . . ?
H15A C154 H15B 106.0 . . ?
C156 C155 C160 120.9(5) . . ?
C156 C155 C154 121.2(5) . . ?
C160 C155 C154 117.8(5) . . ?
C155 C156 C157 117.5(5) . . ?
C155 C156 H156 121.2 . . ?
C157 C156 H156 121.2 . . ?
C158 C157 C156 119.9(5) . . ?
C158 C157 H157 120.0 . . ?
C156 C157 H157 120.0 . . ?
C157 C158 C159 119.7(5) . . ?
C157 C158 H158 120.2 . . ?
C159 C158 H158 120.2 . . ?
C160 C159 C158 121.6(5) . . ?
C160 C159 H159 119.2 . . ?
C158 C159 H159 119.2 . . ?
C159 C160 C155 120.4(5) . . ?
C159 C160 H160 119.8 . . ?
C155 C160 H160 119.8 . . ?
C11 N1 C7 119.2(3) . . ?
C11 N1 C12 118.7(3) . . ?
C7 N1 C12 121.6(3) . . ?
C20 N2 C24 122.0(3) . . ?
C20 N2 C19 118.7(3) . . ?
C24 N2 C19 119.2(3) . . ?
C37 N3 C41 119.3(3) . . ?
C37 N3 C42 116.2(3) . . ?
C41 N3 C42 124.1(3) . . ?
C54 N4 C50 121.5(3) . . ?
C54 N4 C49 119.7(3) . . ?
C50 N4 C49 117.9(3) . . ?
C67 N5 C71 116.1(3) . . ?
C67 N5 C72 125.8(3) . . ?
C71 N5 C72 117.1(3) . . ?
C84 N6 C80 118.9(3) . . ?
C84 N6 C79 123.6(3) . . ?
C80 N6 C79 117.2(4) . . ?
C101 N7 C97 120.0(3) . . ?
C101 N7 C102 126.6(3) . . ?
C97 N7 C102 112.7(3) . . ?
C114 N8 C109 114.3(4) . . ?
C114 N8 C110 120.1(3) . . ?
C109 N8 C110 125.6(3) . . ?
C134 N9 C132 118.0(4) . . ?
C134 N9 H9 121.0 . . ?
C132 N9 H9 120.9 . . ?
C135 N10 H10F 110.4 . . ?
C135 N10 H10G 108.2 . . ?
H10F N10 H10G 109.5 . . ?
C152 N11 C150 127.5(5) . . ?
C152 N11 H11A 115.8 . . ?
C150 N11 H11A 116.6 . . ?
C153 N12 H12D 110.4 . . ?
C153 N12 H12E 107.5 . . ?
H12D N12 H12E 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
C6 C1 C2 C3 -1.6(7) . . . . ?
C121 C1 C2 C3 179.4(4) . . . . ?
C1 C2 C3 C4 2.9(7) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C2 C3 C4 C9 179.7(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C9 C4 C5 C6 177.9(4) . . . . ?
C4 C5 C6 C1 1.8(7) . . . . ?
C2 C1 C6 C5 -0.8(7) . . . . ?
C121 C1 C6 C5 178.2(4) . . . . ?
N1 C7 C8 C9 0.8(6) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C7 C8 C9 C4 -175.8(4) . . . . ?
C5 C4 C9 C10 39.5(6) . . . . ?
C3 C4 C9 C10 -142.1(5) . . . . ?
C5 C4 C9 C8 -145.1(5) . . . . ?
C3 C4 C9 C8 33.3(6) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C4 C9 C10 C11 175.5(4) . . . . ?
C9 C10 C11 N1 0.0(6) . . . . ?
N1 C12 C13 C18 -99.1(5) . . . . ?
N1 C12 C13 C14 78.8(6) . . . . ?
C18 C13 C14 C15 2.5(7) . . . . ?
C12 C13 C14 C15 -175.4(5) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
C14 C15 C16 C19 174.8(5) . . . . ?
C15 C16 C17 C18 -2.0(8) . . . . ?
C19 C16 C17 C18 -175.8(5) . . . . ?
C16 C17 C18 C13 2.6(8) . . . . ?
C14 C13 C18 C17 -2.9(7) . . . . ?
C12 C13 C18 C17 175.1(5) . . . . ?
C15 C16 C19 N2 -76.2(6) . . . . ?
C17 C16 C19 N2 97.4(5) . . . . ?
N2 C20 C21 C22 5.6(9) . . . . ?
C20 C21 C22 C23 -6.3(9) . . . . ?
C20 C21 C22 C25 -176.9(6) . . . . ?
C21 C22 C23 C24 3.8(9) . . . . ?
C25 C22 C23 C24 174.0(6) . . . . ?
C22 C23 C24 N2 -0.8(10) . . . . ?
C21 C22 C25 C30 121.5(6) . . . . ?
C23 C22 C25 C30 -48.0(8) . . . . ?
C21 C22 C25 C26 -52.9(7) . . . . ?
C23 C22 C25 C26 137.6(6) . . . . ?
C30 C25 C26 C27 4.3(7) . . . . ?
C22 C25 C26 C27 178.6(5) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C26 C27 C28 C29 -3.3(7) . . . . ?
C26 C27 C28 C124 -178.3(4) . . . . ?
C27 C28 C29 C30 2.6(6) . . . . ?
C124 C28 C29 C30 177.5(4) . . . . ?
C22 C25 C30 C29 -179.1(4) . . . . ?
C26 C25 C30 C29 -5.2(8) . . . . ?
C28 C29 C30 C25 1.6(7) . . . . ?
C36 C31 C32 C33 0.5(7) . . . . ?
C121 C31 C32 C33 -179.9(4) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C32 C33 C34 C39 -176.3(4) . . . . ?
C33 C34 C35 C36 -0.3(7) . . . . ?
C39 C34 C35 C36 175.8(4) . . . . ?
C32 C31 C36 C35 -1.0(7) . . . . ?
C121 C31 C36 C35 179.3(4) . . . . ?
C34 C35 C36 C31 0.9(7) . . . . ?
N3 C37 C38 C39 3.9(6) . . . . ?
C37 C38 C39 C40 -3.1(6) . . . . ?
C37 C38 C39 C34 -177.2(4) . . . . ?
C33 C34 C39 C38 18.1(7) . . . . ?
C35 C34 C39 C38 -158.1(4) . . . . ?
C33 C34 C39 C40 -156.1(4) . . . . ?
C35 C34 C39 C40 27.7(6) . . . . ?
C38 C39 C40 C41 2.5(6) . . . . ?
C34 C39 C40 C41 177.2(4) . . . . ?
C39 C40 C41 N3 -2.4(6) . . . . ?
N3 C42 C43 C44 -67.5(6) . . . . ?
N3 C42 C43 C48 108.9(5) . . . . ?
C48 C43 C44 C45 1.7(8) . . . . ?
C42 C43 C44 C45 178.1(4) . . . . ?
C43 C44 C45 C46 -1.1(8) . . . . ?
C44 C45 C46 C47 2.4(7) . . . . ?
C44 C45 C46 C49 -173.7(4) . . . . ?
C45 C46 C47 C48 -4.2(7) . . . . ?
C49 C46 C47 C48 171.9(4) . . . . ?
C44 C43 C48 C47 -3.6(8) . . . . ?
C42 C43 C48 C47 179.9(4) . . . . ?
C46 C47 C48 C43 4.8(7) . . . . ?
C45 C46 C49 N4 87.0(5) . . . . ?
C47 C46 C49 N4 -89.2(5) . . . . ?
N4 C50 C51 C52 2.8(7) . . . . ?
C50 C51 C52 C53 -2.0(7) . . . . ?
C50 C51 C52 C55 -174.0(5) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C55 C52 C53 C54 172.1(4) . . . . ?
C52 C53 C54 N4 0.0(6) . . . . ?
C53 C52 C55 C56 -45.8(7) . . . . ?
C51 C52 C55 C56 125.8(5) . . . . ?
C53 C52 C55 C60 144.4(5) . . . . ?
C51 C52 C55 C60 -44.0(8) . . . . ?
C60 C55 C56 C57 -0.4(9) . . . . ?
C52 C55 C56 C57 -171.6(6) . . . . ?
C55 C56 C57 C58 -3.8(9) . . . . ?
C56 C57 C58 C59 5.2(8) . . . . ?
C56 C57 C58 C124 168.8(5) . . . . ?
C57 C58 C59 C60 -2.6(7) . . . . ?
C124 C58 C59 C60 -164.5(4) . . . . ?
C58 C59 C60 C55 -1.7(7) . . . . ?
C56 C55 C60 C59 3.2(8) . . . . ?
C52 C55 C60 C59 172.3(5) . . . . ?
C66 C61 C62 C63 7.2(9) . . . . ?
C122 C61 C62 C63 -172.0(5) . . . . ?
C61 C62 C63 C64 -3.7(9) . . . . ?
C62 C63 C64 C65 -1.4(8) . . . . ?
C62 C63 C64 C69 -176.7(5) . . . . ?
C63 C64 C65 C66 3.4(9) . . . . ?
C69 C64 C65 C66 178.4(5) . . . . ?
C64 C65 C66 C61 0.3(9) . . . . ?
C62 C61 C66 C65 -5.7(8) . . . . ?
C122 C61 C66 C65 173.6(5) . . . . ?
N5 C67 C68 C69 4.7(8) . . . . ?
C67 C68 C69 C70 -2.2(7) . . . . ?
C67 C68 C69 C64 174.8(5) . . . . ?
C65 C64 C69 C68 56.8(7) . . . . ?
C63 C64 C69 C68 -128.2(5) . . . . ?
C65 C64 C69 C70 -126.2(6) . . . . ?
C63 C64 C69 C70 48.7(6) . . . . ?
C68 C69 C70 C71 0.8(8) . . . . ?
C64 C69 C70 C71 -176.1(5) . . . . ?
C69 C70 C71 N5 -1.5(8) . . . . ?
N5 C72 C73 C74 94.8(5) . . . . ?
N5 C72 C73 C78 -82.1(6) . . . . ?
C78 C73 C74 C75 2.0(8) . . . . ?
C72 C73 C74 C75 -175.1(5) . . . . ?
C73 C74 C75 C76 -0.6(9) . . . . ?
C74 C75 C76 C77 -1.0(8) . . . . ?
C74 C75 C76 C79 173.6(5) . . . . ?
C75 C76 C77 C78 1.0(8) . . . . ?
C79 C76 C77 C78 -173.8(5) . . . . ?
C76 C77 C78 C73 0.6(8) . . . . ?
C74 C73 C78 C77 -2.0(8) . . . . ?
C72 C73 C78 C77 175.0(5) . . . . ?
C77 C76 C79 N6 92.6(6) . . . . ?
C75 C76 C79 N6 -82.1(7) . . . . ?
N6 C80 C81 C82 2.0(7) . . . . ?
C80 C81 C82 C83 -2.2(7) . . . . ?
C80 C81 C82 C85 -176.3(4) . . . . ?
C81 C82 C83 C84 1.3(7) . . . . ?
C85 C82 C83 C84 175.6(4) . . . . ?
C82 C83 C84 N6 0.0(6) . . . . ?
C83 C82 C85 C86 -31.9(7) . . . . ?
C81 C82 C85 C86 142.2(5) . . . . ?
C83 C82 C85 C90 148.9(4) . . . . ?
C81 C82 C85 C90 -37.0(6) . . . . ?
C90 C85 C86 C87 0.8(7) . . . . ?
C82 C85 C86 C87 -178.4(5) . . . . ?
C85 C86 C87 C88 -2.8(7) . . . . ?
C86 C87 C88 C89 5.2(6) . . . . ?
C86 C87 C88 C123 177.0(4) . . . . ?
C87 C88 C89 C90 -5.7(6) . . . . ?
C123 C88 C89 C90 -177.9(3) . . . . ?
C88 C89 C90 C85 3.6(6) . . . . ?
C86 C85 C90 C89 -1.2(6) . . . . ?
C82 C85 C90 C89 178.0(4) . . . . ?
C96 C91 C92 C93 -7.2(9) . . . . ?
C122 C91 C92 C93 166.4(5) . . . . ?
C91 C92 C93 C94 1.3(9) . . . . ?
C92 C93 C94 C95 2.2(8) . . . . ?
C92 C93 C94 C99 -164.7(5) . . . . ?
C93 C94 C95 C96 0.6(9) . . . . ?
C99 C94 C95 C96 169.2(6) . . . . ?
C94 C95 C96 C91 -6.7(10) . . . . ?
C92 C91 C96 C95 9.8(9) . . . . ?
C122 C91 C96 C95 -163.9(5) . . . . ?
N7 C97 C98 C99 2.0(6) . . . . ?
C97 C98 C99 C100 -2.9(6) . . . . ?
C97 C98 C99 C94 173.3(4) . . . . ?
C95 C94 C99 C98 -130.8(5) . . . . ?
C93 C94 C99 C98 36.1(8) . . . . ?
C95 C94 C99 C100 45.3(7) . . . . ?
C93 C94 C99 C100 -147.8(5) . . . . ?
C98 C99 C100 C101 3.1(7) . . . . ?
C94 C99 C100 C101 -173.0(4) . . . . ?
C99 C100 C101 N7 -2.6(7) . . . . ?
N7 C102 C103 C104 79.6(6) . . . . ?
N7 C102 C103 C108 -89.8(5) . . . . ?
C108 C103 C104 C105 -7.5(7) . . . . ?
C102 C103 C104 C105 -176.5(5) . . . . ?
C103 C104 C105 C106 6.5(7) . . . . ?
C104 C105 C106 C107 -3.3(7) . . . . ?
C104 C105 C106 C109 173.4(5) . . . . ?
C105 C106 C107 C108 1.3(6) . . . . ?
C109 C106 C107 C108 -175.4(4) . . . . ?
C106 C107 C108 C103 -2.6(6) . . . . ?
C104 C103 C108 C107 5.6(7) . . . . ?
C102 C103 C108 C107 175.9(4) . . . . ?
C105 C106 C109 N8 -115.1(5) . . . . ?
C107 C106 C109 N8 61.6(6) . . . . ?
N8 C110 C111 C112 -0.1(6) . . . . ?
C110 C111 C112 C113 -0.6(6) . . . . ?
C110 C111 C112 C115 176.3(4) . . . . ?
C111 C112 C113 C114 3.0(7) . . . . ?
C115 C112 C113 C114 -173.5(4) . . . . ?
C112 C113 C114 N8 -4.7(7) . . . . ?
C113 C112 C115 C120 -27.2(7) . . . . ?
C111 C112 C115 C120 156.2(4) . . . . ?
C113 C112 C115 C116 150.3(5) . . . . ?
C111 C112 C115 C116 -26.3(7) . . . . ?
C120 C115 C116 C117 1.0(7) . . . . ?
C112 C115 C116 C117 -176.6(4) . . . . ?
C115 C116 C117 C118 0.6(7) . . . . ?
C116 C117 C118 C119 0.5(6) . . . . ?
C116 C117 C118 C123 179.7(3) . . . . ?
C117 C118 C119 C120 -3.4(6) . . . . ?
C123 C118 C119 C120 177.5(4) . . . . ?
C118 C119 C120 C115 5.4(7) . . . . ?
C116 C115 C120 C119 -4.1(7) . . . . ?
C112 C115 C120 C119 173.7(5) . . . . ?
C36 C31 C121 C122 123.7(4) . . . . ?
C32 C31 C121 C122 -55.9(5) . . . . ?
C36 C31 C121 C1 -54.2(5) . . . . ?
C32 C31 C121 C1 126.2(4) . . . . ?
C2 C1 C121 C122 -51.2(5) . . . . ?
C6 C1 C121 C122 129.7(4) . . . . ?
C2 C1 C121 C31 126.6(4) . . . . ?
C6 C1 C121 C31 -52.4(4) . . . . ?
C31 C121 C122 C91 -179.0(3) . . . . ?
C1 C121 C122 C91 -1.3(7) . . . . ?
C31 C121 C122 C61 -9.8(6) . . . . ?
C1 C121 C122 C61 167.9(3) . . . . ?
C92 C91 C122 C121 -51.3(6) . . . . ?
C96 C91 C122 C121 122.3(4) . . . . ?
C92 C91 C122 C61 139.6(5) . . . . ?
C96 C91 C122 C61 -46.9(6) . . . . ?
C66 C61 C122 C121 -177.2(3) . . . . ?
C62 C61 C122 C121 2.0(6) . . . . ?
C66 C61 C122 C91 -7.2(5) . . . . ?
C62 C61 C122 C91 172.0(5) . . . . ?
C119 C118 C123 C124 -115.4(3) . . . . ?
C117 C118 C123 C124 65.5(4) . . . . ?
C119 C118 C123 C88 54.3(4) . . . . ?
C117 C118 C123 C88 -124.8(4) . . . . ?
C87 C88 C123 C124 48.5(4) . . . . ?
C89 C88 C123 C124 -139.4(3) . . . . ?
C87 C88 C123 C118 -121.0(4) . . . . ?
C89 C88 C123 C118 51.1(4) . . . . ?
C118 C123 C124 C58 178.3(3) . . . . ?
C88 C123 C124 C58 9.5(5) . . . . ?
C118 C123 C124 C28 2.8(5) . . . . ?
C88 C123 C124 C28 -166.0(3) . . . . ?
C59 C58 C124 C123 44.4(5) . . . . ?
C57 C58 C124 C123 -117.7(4) . . . . ?
C59 C58 C124 C28 -140.1(4) . . . . ?
C57 C58 C124 C28 57.8(5) . . . . ?
C29 C28 C124 C123 2.5(5) . . . . ?
C27 C28 C124 C123 177.5(3) . . . . ?
C29 C28 C124 C58 -173.1(3) . . . . ?
C27 C28 C124 C58 1.9(5) . . . . ?
C130 C125 C126 C127 -1.7(8) . . . . ?
C125 C126 C127 C128 -1.8(8) . . . . ?
C126 C127 C128 C129 3.6(7) . . . . ?
C127 C128 C129 C130 -1.7(7) . . . . ?
C128 C129 C130 C125 -1.8(9) . . . . ?
C128 C129 C130 C131 178.5(5) . . . . ?
C126 C125 C130 C129 3.5(9) . . . . ?
C126 C125 C130 C131 -176.8(6) . . . . ?
C129 C130 C131 C132 -142.4(5) . . . . ?
C125 C130 C131 C132 37.9(9) . . . . ?
C130 C131 C132 N9 -178.5(5) . . . . ?
C130 C131 C132 C133 61.4(6) . . . . ?
N9 C132 C133 O1 -166.8(5) . . . . ?
C131 C132 C133 O1 -46.1(7) . . . . ?
N9 C132 C133 O2 25.0(7) . . . . ?
C131 C132 C133 O2 145.8(5) . . . . ?
O3 C134 C135 N10 -148.8(4) . . . . ?
N9 C134 C135 N10 20.8(5) . . . . ?
O3 C134 C135 C136 -40.1(5) . . . . ?
N9 C134 C135 C136 129.5(4) . . . . ?
N10 C135 C136 C137 178.3(4) . . . . ?
C134 C135 C136 C137 65.9(5) . . . . ?
C135 C136 C137 C138 -83.3(6) . . . . ?
C135 C136 C137 C142 100.4(5) . . . . ?
C142 C137 C138 C139 0.3(6) . . . . ?
C136 C137 C138 C139 -176.0(4) . . . . ?
C137 C138 C139 C140 0.1(7) . . . . ?
C138 C139 C140 C141 3.0(7) . . . . ?
C139 C140 C141 C142 -6.6(6) . . . . ?
C140 C141 C142 C137 7.1(6) . . . . ?
C138 C137 C142 C141 -3.8(7) . . . . ?
C136 C137 C142 C141 172.8(4) . . . . ?
C148 C143 C144 C145 -3.4(9) . . . . ?
C143 C144 C145 C146 4.1(8) . . . . ?
C144 C145 C146 C147 -2.3(8) . . . . ?
C145 C146 C147 C148 -0.2(7) . . . . ?
C146 C147 C148 C143 1.0(7) . . . . ?
C146 C147 C148 C149 177.3(5) . . . . ?
C144 C143 C148 C147 0.9(7) . . . . ?
C144 C143 C148 C149 -175.3(5) . . . . ?
C147 C148 C149 C150 141.0(5) . . . . ?
C143 C148 C149 C150 -42.9(7) . . . . ?
C148 C149 C150 C151 -34.6(6) . . . . ?
C148 C149 C150 N11 86.0(6) . . . . ?
C149 C150 C151 O5 143.8(5) . . . . ?
N11 C150 C151 O5 15.4(7) . . . . ?
C149 C150 C151 O4 -47.3(7) . . . . ?
N11 C150 C151 O4 -175.7(5) . . . . ?
O6 C152 C153 N12 -145.8(5) . . . . ?
N11 C152 C153 N12 28.5(6) . . . . ?
O6 C152 C153 C154 -20.3(7) . . . . ?
N11 C152 C153 C154 154.1(4) . . . . ?
N12 C153 C154 C155 -92.3(5) . . . . ?
C152 C153 C154 C155 146.9(5) . . . . ?
C153 C154 C155 C156 -128.8(6) . . . . ?
C153 C154 C155 C160 56.0(6) . . . . ?
C160 C155 C156 C157 0.9(7) . . . . ?
C154 C155 C156 C157 -174.2(4) . . . . ?
C155 C156 C157 C158 -1.4(7) . . . . ?
C156 C157 C158 C159 1.2(6) . . . . ?
C157 C158 C159 C160 -0.5(7) . . . . ?
C158 C159 C160 C155 0.0(7) . . . . ?
C156 C155 C160 C159 -0.2(7) . . . . ?
C154 C155 C160 C159 175.0(5) . . . . ?
C10 C11 N1 C7 0.6(5) . . . . ?
C10 C11 N1 C12 -171.7(4) . . . . ?
C8 C7 N1 C11 -1.0(5) . . . . ?
C8 C7 N1 C12 171.1(4) . . . . ?
C13 C12 N1 C11 80.0(5) . . . . ?
C13 C12 N1 C7 -92.1(5) . . . . ?
C21 C20 N2 C24 -1.9(7) . . . . ?
C21 C20 N2 C19 178.8(5) . . . . ?
C23 C24 N2 C20 -0.2(7) . . . . ?
C23 C24 N2 C19 179.1(5) . . . . ?
C16 C19 N2 C20 -70.4(5) . . . . ?
C16 C19 N2 C24 110.3(4) . . . . ?
C38 C37 N3 C41 -3.7(5) . . . . ?
C38 C37 N3 C42 169.2(4) . . . . ?
C40 C41 N3 C37 3.0(5) . . . . ?
C40 C41 N3 C42 -169.3(3) . . . . ?
C43 C42 N3 C37 124.7(4) . . . . ?
C43 C42 N3 C41 -62.8(4) . . . . ?
C53 C54 N4 C50 0.7(5) . . . . ?
C53 C54 N4 C49 -168.2(3) . . . . ?
C51 C50 N4 C54 -2.1(6) . . . . ?
C51 C50 N4 C49 167.0(4) . . . . ?
C46 C49 N4 C54 74.4(4) . . . . ?
C46 C49 N4 C50 -94.8(4) . . . . ?
C68 C67 N5 C71 -5.3(7) . . . . ?
C68 C67 N5 C72 -173.8(5) . . . . ?
C70 C71 N5 C67 3.6(7) . . . . ?
C70 C71 N5 C72 173.3(5) . . . . ?
C73 C72 N5 C67 51.6(6) . . . . ?
C73 C72 N5 C71 -116.9(4) . . . . ?
C83 C84 N6 C80 -0.3(5) . . . . ?
C83 C84 N6 C79 -173.6(4) . . . . ?
C81 C80 N6 C84 -0.8(6) . . . . ?
C81 C80 N6 C79 173.0(4) . . . . ?
C76 C79 N6 C84 87.3(5) . . . . ?
C76 C79 N6 C80 -86.1(5) . . . . ?
C100 C101 N7 C97 1.7(5) . . . . ?
C100 C101 N7 C102 171.6(4) . . . . ?
C98 C97 N7 C101 -1.4(5) . . . . ?
C98 C97 N7 C102 -172.5(3) . . . . ?
C103 C102 N7 C101 -67.8(5) . . . . ?
C103 C102 N7 C97 102.7(4) . . . . ?
C113 C114 N8 C109 -179.3(4) . . . . ?
C113 C114 N8 C110 3.9(5) . . . . ?
C106 C109 N8 C114 64.7(5) . . . . ?
C106 C109 N8 C110 -118.7(5) . . . . ?
C111 C110 N8 C114 -1.8(5) . . . . ?
C111 C110 N8 C109 -178.2(4) . . . . ?
O3 C134 N9 C132 25.7(8) . . . . ?
C135 C134 N9 C132 -141.6(4) . . . . ?
C133 C132 N9 C134 -57.6(6) . . . . ?
C131 C132 N9 C134 -167.3(5) . . . . ?
O6 C152 N11 C150 26.4(9) . . . . ?
C153 C152 N11 C150 -146.8(4) . . . . ?
C151 C150 N11 C152 -53.9(7) . . . . ?
C149 C150 N11 C152 -168.3(5) . . . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.069



