# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2-trans
_database_code_depnum_ccdc_archive 'CCDC 2112715'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H30 N6 O4)'
_chemical_formula_sum            'C66 H60 N12 O8'
_chemical_formula_weight         1149.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3970(2)
_cell_length_b                   15.8981(4)
_cell_length_c                   50.4387(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.499(2)
_cell_angle_gamma                90
_cell_volume                     7528.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      66.65
_cell_measurement_theta_min      5.30
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1476 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.8491.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            52172
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.133
_diffrn_reflns_theta_max         67.133
_diffrn_reflns_theta_min         1.753
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10073
_reflns_number_total             13304
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00127(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         13304
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²+8.9677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C02S-C02O
 1.37 with sigma of 0.01
 N01Z-N02A \\sim N01{-N02A
 with sigma of 0.02
 N02A-N01{ \\sim N02B-N01{
 with sigma of 0.02
 N01Z-C02C \\sim N01{-C02C
 with sigma of 0.02
 N02A-C02N \\sim N02B-C02N
 with sigma of 0.02
 N01Z-N02A \\sim N01Z-N02B
 with sigma of 0.02
 C02R-N02B \\sim C02S-N02B
 with sigma of 0.02
 C02N-C02R \\sim C02N-C02S
 with sigma of 0.02
 C02N-C02P \\sim C02O-C02P
 with sigma of 0.02
 N02A-C02N \\sim N02A-C02O
 with sigma of 0.02
 C02N-C02S \\sim C02O-C02S
 with sigma of 0.02
 C02N-C02R \\sim C02O-C02R
 with sigma of 0.02
 C02N-N02B \\sim C02O-N02B
 with sigma of 0.02
 C02L-C02R \\sim C02L-C02S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N01{) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02R) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02O) \\sim Ueq, Uanis(C02N) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C02R) \\sim Ueq, Uanis(C02S) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(N01{)=1-FVAR(1)
 Sof(N01Z)=FVAR(1)
 Sof(N02B)=1-FVAR(2)
 Sof(N02A)=FVAR(2)
 Sof(H02A)=Sof(C02S)=Sof(H02S)=1-FVAR(3)
 Sof(H02L)=Sof(C02R)=Sof(H02R)=FVAR(3)
 Sof(H02B)=Sof(C02O)=1-FVAR(4)
 Sof(C02N)=Sof(H02P)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C015(H01A,H01B), C019(H01C,H01D), C01E(H01G,H01H), C01F(H01P,H01Q), C01J(H01S,
 H01U), C01L(H01J,H01L), C01N(H01N,H01O), C01O(H01V,H01W), C01Q(H01Y,H),
 C01Y(H3,HA)
5.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), N00B(H00B), N00C(H00C), N00D(H00D), N00E(H00E),
 N00F(H00F), N00G(H00G), C00R(H00R), C010(H010), C014(H014), C018(H018),
 C01A(H01E), C01D(H01F), C01H(H01R), C01I(H01I), C01K(H01K), C01M(H01M),
 C01P(H01X), C01R(H01Z), C01S(H01), C01T(H01T), C01W(H1), C01X(H2), C020(H020),
 C021(H021), C023(H023), C024(H024), C026(H026), C027(H027), C029(H029),
 C02B(H02C), C02E(H02E), C02F(H02F), C02G(H02G), C02I(H02I), C02J(H02J),
 C02L(H02L), C02L(H02A), C02P(H02P), C02P(H02B), C02R(H02R), C02S(H02S)
;
_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
O001 O 0.0610(2) 0.60385(15) 0.43510(4) 0.0334(5) Uani 1 1 d . . . . .
O002 O 0.6994(2) 0.43064(16) 0.31788(5) 0.0369(5) Uani 1 1 d . . . . .
O003 O 0.4353(2) 0.45807(16) 0.53297(4) 0.0363(5) Uani 1 1 d . . . . .
O004 O 0.4306(2) 0.09690(15) 0.51879(5) 0.0387(6) Uani 1 1 d . . . . .
O005 O 0.0672(2) -0.17324(15) 0.45361(5) 0.0364(5) Uani 1 1 d . . . . .
O006 O 0.6869(2) 1.21889(16) 0.29110(5) 0.0398(6) Uani 1 1 d . . . . .
O007 O 0.3069(2) 1.00545(16) 0.20721(5) 0.0399(6) Uani 1 1 d . . . . .
O008 O 0.3177(2) 0.64797(16) 0.23687(5) 0.0419(6) Uani 1 1 d . . . . .
N009 N 0.2396(3) 0.42193(16) 0.55506(5) 0.0276(5) Uani 1 1 d . . . . .
H009 H 0.148008 0.431142 0.556676 0.033 Uiso 1 1 calc R U . . .
N00A N 0.2998(3) 0.58596(17) 0.44009(5) 0.0303(6) Uani 1 1 d . . . . .
H00A H 0.374942 0.589739 0.451049 0.036 Uiso 1 1 calc R U . . .
N00B N 0.3076(3) -0.16087(16) 0.45737(5) 0.0306(6) Uani 1 1 d . . . . .
H00B H 0.381460 -0.161060 0.468714 0.037 Uiso 1 1 calc R U . . .
N00C N 0.4612(3) 0.44978(17) 0.31559(5) 0.0296(6) Uani 1 1 d . . . . .
H00C H 0.383475 0.444114 0.305378 0.036 Uiso 1 1 calc R U . . .
N00D N 0.4477(3) 1.19916(17) 0.28747(5) 0.0320(6) Uani 1 1 d . . . . .
H00D H 0.372243 1.196302 0.276534 0.038 Uiso 1 1 calc R U . . .
N00E N 0.4996(3) 0.95613(17) 0.18661(5) 0.0309(6) Uani 1 1 d . . . . .
H00E H 0.591282 0.963167 0.184450 0.037 Uiso 1 1 calc R U . . .
N00F N 0.2333(3) 0.15266(17) 0.53614(5) 0.0323(6) Uani 1 1 d . . . . .
H00F H 0.146053 0.142428 0.540950 0.039 Uiso 1 1 calc R U . . .
N00G N 0.5161(3) 0.69895(17) 0.21829(5) 0.0329(6) Uani 1 1 d . . . . .
H00G H 0.604465 0.688105 0.214273 0.039 Uiso 1 1 calc R U . . .
C00M C 0.3076(3) 0.46640(19) 0.53721(6) 0.0261(6) Uani 1 1 d . . . . .
C00N C 0.5890(3) 0.44706(19) 0.30464(6) 0.0274(6) Uani 1 1 d . . . . .
C00O C 0.2190(3) 0.52915(19) 0.52166(6) 0.0266(6) Uani 1 1 d . . . . .
C00P C 0.1703(3) 0.59544(19) 0.44961(6) 0.0274(6) Uani 1 1 d . . . . .
C00Q C 0.1602(3) 0.59277(19) 0.47927(6) 0.0262(6) Uani 1 1 d . . . . .
C00R C 0.2456(3) 0.54020(19) 0.49482(6) 0.0267(6) Uani 1 1 d . . . . .
H00R H 0.322602 0.511412 0.487268 0.032 Uiso 1 1 calc R U . . .
N00S N 0.3655(4) 0.8599(2) 0.34705(6) 0.0469(8) Uani 1 1 d . . . . .
C00T C 0.3065(3) 0.0898(2) 0.52545(6) 0.0303(7) Uani 1 1 d . . . . .
C00U C 0.5300(3) 0.5650(2) 0.24016(6) 0.0298(7) Uani 1 1 d . . . . .
C00W C 0.2253(3) 0.00912(19) 0.52137(6) 0.0282(6) Uani 1 1 d . . . . .
C00X C 0.5940(3) 0.4693(2) 0.27610(6) 0.0291(6) Uani 1 1 d . . . . .
C00Y C 0.1760(3) -0.15061(18) 0.46639(6) 0.0281(6) Uani 1 1 d . . . . .
N00Z N 0.4773(4) 0.8195(2) 0.35177(6) 0.0496(8) Uani 1 1 d . . . . .
C010 C 0.5087(3) 0.53449(19) 0.26559(6) 0.0278(6) Uani 1 1 d . . . . .
H010 H 0.436105 0.557993 0.275819 0.033 Uiso 1 1 calc R U . . .
C012 C 0.5222(3) 1.0822(2) 0.21250(6) 0.0311(7) Uani 1 1 d . . . . .
C013 C 0.5772(3) 1.1997(2) 0.27748(7) 0.0313(7) Uani 1 1 d . . . . .
C014 C 0.2491(3) -0.03720(19) 0.49858(6) 0.0296(7) Uani 1 1 d . . . . .
H014 H 0.321449 -0.020530 0.487088 0.036 Uiso 1 1 calc R U . . .
C015 C 0.2517(3) 0.27088(19) 0.56700(6) 0.0295(7) Uani 1 1 d . . . . .
H01A H 0.146679 0.271824 0.567994 0.035 Uiso 1 1 calc R U . . .
H01B H 0.290066 0.232827 0.581108 0.035 Uiso 1 1 calc R U . . .
C016 C 0.1668(3) -0.10795(19) 0.49269(6) 0.0285(6) Uani 1 1 d . . . . .
C017 C 0.5867(3) 1.1743(2) 0.24905(6) 0.0302(7) Uani 1 1 d . . . . .
C018 C 0.4998(3) 1.1126(2) 0.23782(6) 0.0305(7) Uani 1 1 d . . . . .
H018 H 0.423835 1.090610 0.247529 0.037 Uiso 1 1 calc R U . . .
C019 C 0.3091(3) 0.3587(2) 0.57206(6) 0.0304(7) Uani 1 1 d . . . . .
H01C H 0.296049 0.373740 0.590847 0.037 Uiso 1 1 calc R U . . .
H01D H 0.412579 0.359091 0.569119 0.037 Uiso 1 1 calc R U . . .
C01A C 0.0519(3) 0.6395(2) 0.49081(6) 0.0305(7) Uani 1 1 d . . . . .
H01E H -0.006413 0.676277 0.480211 0.037 Uiso 1 1 calc R U . . .
C01B C 0.4334(3) 1.0113(2) 0.20193(6) 0.0297(7) Uani 1 1 d . . . . .
C01C C 0.4450(3) 0.6403(2) 0.23126(6) 0.0320(7) Uani 1 1 d . . . . .
C01D C 0.0635(3) -0.1330(2) 0.51009(7) 0.0324(7) Uani 1 1 d . . . . .
H01F H 0.005632 -0.180589 0.505904 0.039 Uiso 1 1 calc R U . . .
C01E C 0.2900(3) 0.2363(2) 0.54017(6) 0.0300(7) Uani 1 1 d . . . . .
H01G H 0.251358 0.273954 0.525967 0.036 Uiso 1 1 calc R U . . .
H01H H 0.394919 0.234866 0.539103 0.036 Uiso 1 1 calc R U . . .
C01F C 0.4898(3) 0.8014(2) 0.18209(6) 0.0313(7) Uani 1 1 d . . . . .
H01P H 0.594523 0.802200 0.180576 0.038 Uiso 1 1 calc R U . . .
H01Q H 0.450636 0.757134 0.170051 0.038 Uiso 1 1 calc R U . . .
C01G C 0.3291(3) 0.4769(2) 0.40663(6) 0.0309(7) Uani 1 1 d . . . . .
C01H C 0.6950(3) 0.4332(2) 0.26030(7) 0.0337(7) Uani 1 1 d . . . . .
H01R H 0.753470 0.389028 0.267257 0.040 Uiso 1 1 calc R U . . .
C01I C 0.0305(3) 0.6316(2) 0.51762(6) 0.0324(7) Uani 1 1 d . . . . .
H01I H -0.039854 0.664910 0.525583 0.039 Uiso 1 1 calc R U . . .
C01J C 0.4295(3) 0.8857(2) 0.17340(6) 0.0312(7) Uani 1 1 d . . . . .
H01S H 0.438432 0.891687 0.154006 0.037 Uiso 1 1 calc R U . . .
H01U H 0.326819 0.887245 0.177012 0.037 Uiso 1 1 calc R U . . .
C01K C 0.1114(3) 0.5753(2) 0.53299(6) 0.0310(7) Uani 1 1 d . . . . .
H01K H 0.093235 0.568342 0.551244 0.037 Uiso 1 1 calc R U . . .
C01L C 0.3203(3) 0.5695(2) 0.41197(6) 0.0296(7) Uani 1 1 d . . . . .
H01J H 0.409060 0.597043 0.406631 0.036 Uiso 1 1 calc R U . . .
H01L H 0.239908 0.593817 0.401191 0.036 Uiso 1 1 calc R U . . .
C01M C 0.0447(3) -0.0896(2) 0.53322(7) 0.0353(7) Uani 1 1 d . . . . .
H01M H -0.022517 -0.108797 0.545383 0.042 Uiso 1 1 calc R U . . .
C01N C 0.3304(3) -0.1718(2) 0.42883(6) 0.0333(7) Uani 1 1 d . . . . .
H01N H 0.247372 -0.200354 0.420046 0.040 Uiso 1 1 calc R U . . .
H01O H 0.416225 -0.206464 0.426280 0.040 Uiso 1 1 calc R U . . .
C01O C 0.4488(3) 0.4619(2) 0.34412(6) 0.0314(7) Uani 1 1 d . . . . .
H01V H 0.529586 0.434452 0.353941 0.038 Uiso 1 1 calc R U . . .
H01W H 0.359197 0.436428 0.349909 0.038 Uiso 1 1 calc R U . . .
C01P C 0.6947(3) 1.2097(2) 0.23414(7) 0.0337(7) Uani 1 1 d . . . . .
H01X H 0.755262 1.251999 0.241690 0.040 Uiso 1 1 calc R U . . .
C01Q C 0.4557(3) 0.7796(2) 0.21047(6) 0.0325(7) Uani 1 1 d . . . . .
H01Y H 0.494177 0.823838 0.222582 0.039 Uiso 1 1 calc R U . . .
H H 0.351036 0.777797 0.212021 0.039 Uiso 1 1 calc R U . . .
C01R C 0.6308(3) 0.5274(2) 0.22473(7) 0.0351(7) Uani 1 1 d . . . . .
H01Z H 0.644413 0.547461 0.207287 0.042 Uiso 1 1 calc R U . . .
C01S C 0.6286(3) 1.1190(2) 0.19757(7) 0.0345(7) Uani 1 1 d . . . . .
H01 H 0.642965 1.100219 0.180010 0.041 Uiso 1 1 calc R U . . .
C01T C 0.1243(3) -0.0176(2) 0.53881(7) 0.0336(7) Uani 1 1 d . . . . .
H01T H 0.109510 0.013400 0.554558 0.040 Uiso 1 1 calc R U . . .
C01U C 0.4133(3) 1.1154(2) 0.32711(6) 0.0349(7) Uani 1 1 d . . . . .
C01V C 0.4493(3) 0.5544(2) 0.34978(6) 0.0334(7) Uani 1 1 d . . . . .
C01W C 0.7121(4) 1.1827(2) 0.20855(7) 0.0380(8) Uani 1 1 d . . . . .
H1 H 0.782662 1.208293 0.198287 0.046 Uiso 1 1 calc R U . . .
C01X C 0.7116(3) 0.4606(2) 0.23461(7) 0.0373(8) Uani 1 1 d . . . . .
H2 H 0.778168 0.433728 0.223780 0.045 Uiso 1 1 calc R U . . .
C01Y C 0.4277(3) 1.2032(2) 0.31617(7) 0.0354(7) Uani 1 1 d . . . . .
H3 H 0.341031 1.236097 0.319623 0.042 Uiso 1 1 calc R U . . .
HA H 0.510271 1.231662 0.325114 0.042 Uiso 1 1 calc R U . . .
N01Z N 0.3129(8) 0.2131(4) 0.39809(12) 0.037(2) Uani 0.71(2) 1 d D . P A 1
C020 C 0.4586(4) 0.4343(2) 0.40877(6) 0.0375(8) Uani 1 1 d . . . . .
H020 H 0.544393 0.464692 0.412300 0.045 Uiso 1 1 calc R U . . .
C021 C 0.5770(4) 0.5964(2) 0.35561(7) 0.0387(8) Uani 1 1 d . . . . .
H021 H 0.662139 0.564902 0.358564 0.046 Uiso 1 1 calc R U . . .
C022 C 0.3491(4) -0.0860(2) 0.41720(7) 0.0383(8) Uani 1 1 d . . . . .
C023 C 0.3255(4) 0.6015(2) 0.34703(7) 0.0378(8) Uani 1 1 d . . . . .
H023 H 0.236678 0.573620 0.344188 0.045 Uiso 1 1 calc R U . . .
C024 C 0.2055(4) 0.4314(2) 0.40084(7) 0.0398(8) Uani 1 1 d . . . . .
H024 H 0.116600 0.459858 0.399152 0.048 Uiso 1 1 calc R U . . .
C025 C 0.4570(4) 0.7299(2) 0.35291(7) 0.0418(8) Uani 1 1 d . . . . .
C026 C 0.4630(4) 0.3475(2) 0.40577(7) 0.0460(9) Uani 1 1 d . . . . .
H026 H 0.551318 0.318498 0.407571 0.055 Uiso 1 1 calc R U . . .
C027 C 0.3288(4) 0.6882(2) 0.34835(7) 0.0436(8) Uani 1 1 d . . . . .
H027 H 0.242903 0.719462 0.346132 0.052 Uiso 1 1 calc R U . . .
C028 C 0.3902(4) 0.9474(2) 0.34213(7) 0.0417(8) Uani 1 1 d . . . . .
C029 C 0.5816(4) 0.6835(2) 0.35718(7) 0.0416(8) Uani 1 1 d . . . . .
H029 H 0.669343 0.711363 0.361147 0.050 Uiso 1 1 calc R U . . .
N02A N 0.4228(5) 0.1708(3) 0.40248(8) 0.0402(17) Uani 0.740(16) 1 d . . P A 1
C02B C 0.5336(4) 1.0640(2) 0.32918(8) 0.0452(9) Uani 1 1 d . . . . .
H02C H 0.624335 1.086460 0.325469 0.054 Uiso 1 1 calc R U . . .
C02C C 0.3376(4) 0.3029(2) 0.40010(7) 0.0445(9) Uani 1 1 d D . . . .
C02E C 0.2846(4) 1.0819(2) 0.33333(8) 0.0475(9) Uani 1 1 d . . . . .
H02E H 0.202287 1.116705 0.332554 0.057 Uiso 1 1 calc R U . . .
C02F C 0.2103(4) 0.3455(2) 0.39750(8) 0.0494(9) Uani 1 1 d . . . . .
H02F H 0.124933 0.315353 0.393371 0.059 Uiso 1 1 calc R U . . .
C02G C 0.5219(4) 0.9808(3) 0.33659(9) 0.0505(9) Uani 1 1 d . . . . .
H02G H 0.604374 0.946249 0.337897 0.061 Uiso 1 1 calc R U . . .
C02I C 0.2719(4) 0.9987(3) 0.34070(8) 0.0507(10) Uani 1 1 d . . . . .
H02I H 0.181408 0.976746 0.344792 0.061 Uiso 1 1 calc R U . . .
C02J C 0.4835(5) -0.0517(3) 0.41384(8) 0.0546(10) Uani 1 1 d . . . . .
H02J H 0.564955 -0.086834 0.415926 0.065 Uiso 1 1 calc R U . . .
C02L C 0.2311(5) -0.0346(3) 0.41300(9) 0.0583(11) Uani 1 1 d D . . . .
H02L H 0.136149 -0.055073 0.413030 0.070 Uiso 0.53(4) 1 calc R U P B 1
H02A H 0.143519 -0.059519 0.417502 0.070 Uiso 0.47(4) 1 calc R U P B 2
C02N C 0.4027(13) 0.0831(4) 0.40584(14) 0.031(3) Uani 0.57(4) 1 d D U P A 1
C02P C 0.5011(6) 0.0315(3) 0.40759(9) 0.0667(13) Uani 1 1 d D . . . .
H02P H 0.594634 0.050644 0.404423 0.080 Uiso 0.57(4) 1 calc R U P A 1
H02B H 0.591305 0.057676 0.406102 0.080 Uiso 0.43(4) 1 calc R U P A 2
C02R C 0.2650(13) 0.0535(4) 0.40854(16) 0.033(3) Uani 0.53(4) 1 d D U P A 1
H02R H 0.188937 0.092861 0.407420 0.039 Uiso 0.53(4) 1 calc R U P B 1
N01{ N 0.396(2) 0.2173(10) 0.4032(3) 0.047(6) Uani 0.29(2) 1 d D U P A 2
N02B N 0.296(2) 0.1714(15) 0.3986(4) 0.052(6) Uani 0.260(16) 1 d . . P A 2
C02S C 0.219(2) 0.0451(8) 0.4036(3) 0.069(4) Uani 0.47(4) 1 d D U P A 2
H02S H 0.133133 0.073219 0.398264 0.083 Uiso 0.47(4) 1 calc R U P B 2
C02O C 0.357(2) 0.0778(9) 0.4032(3) 0.066(5) Uani 0.43(4) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00P 1.242(4) . ?
O002 C00N 1.237(4) . ?
O003 C00M 1.235(3) . ?
O004 C00T 1.233(4) . ?
O005 C00Y 1.238(4) . ?
O006 C013 1.251(4) . ?
O007 C01B 1.232(4) . ?
O008 C01C 1.247(4) . ?
N009 H009 0.8800 . ?
N009 C00M 1.330(4) . ?
N009 C019 1.457(4) . ?
N00A H00A 0.8800 . ?
N00A C00P 1.336(4) . ?
N00A C01L 1.463(4) . ?
N00B H00B 0.8800 . ?
N00B C00Y 1.346(4) . ?
N00B C01N 1.475(4) . ?
N00C H00C 0.8800 . ?
N00C C00N 1.344(4) . ?
N00C C01O 1.462(4) . ?
N00D H00D 0.8800 . ?
N00D C013 1.337(4) . ?
N00D C01Y 1.470(4) . ?
N00E H00E 0.8800 . ?
N00E C01B 1.340(4) . ?
N00E C01J 1.447(4) . ?
N00F H00F 0.8800 . ?
N00F C00T 1.340(4) . ?
N00F C01E 1.444(4) . ?
N00G H00G 0.8800 . ?
N00G C01C 1.336(4) . ?
N00G C01Q 1.450(4) . ?
C00M C00O 1.499(4) . ?
C00N C00X 1.485(4) . ?
C00O C00R 1.399(4) . ?
C00O C01K 1.393(4) . ?
C00P C00Q 1.504(4) . ?
C00Q C00R 1.379(4) . ?
C00Q C01A 1.406(4) . ?
C00R H00R 0.9500 . ?
N00S N00Z 1.245(5) . ?
N00S C028 1.434(5) . ?
C00T C00W 1.502(4) . ?
C00U C010 1.394(4) . ?
C00U C01C 1.496(4) . ?
C00U C01R 1.388(5) . ?
C00W C014 1.392(4) . ?
C00W C01T 1.388(4) . ?
C00X C010 1.400(4) . ?
C00X C01H 1.390(4) . ?
C00Y C016 1.496(4) . ?
N00Z C025 1.440(5) . ?
C010 H010 0.9500 . ?
C012 C018 1.390(5) . ?
C012 C01B 1.489(4) . ?
C012 C01S 1.405(4) . ?
C013 C017 1.497(5) . ?
C014 H014 0.9500 . ?
C014 C016 1.390(4) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C015 C019 1.515(4) . ?
C015 C01E 1.518(4) . ?
C016 C01D 1.395(4) . ?
C017 C018 1.382(4) . ?
C017 C01P 1.407(4) . ?
C018 H018 0.9500 . ?
C019 H01C 0.9900 . ?
C019 H01D 0.9900 . ?
C01A H01E 0.9500 . ?
C01A C01I 1.381(4) . ?
C01D H01F 0.9500 . ?
C01D C01M 1.374(5) . ?
C01E H01G 0.9900 . ?
C01E H01H 0.9900 . ?
C01F H01P 0.9900 . ?
C01F H01Q 0.9900 . ?
C01F C01J 1.513(4) . ?
C01F C01Q 1.521(4) . ?
C01G C01L 1.498(5) . ?
C01G C020 1.394(5) . ?
C01G C024 1.389(5) . ?
C01H H01R 0.9500 . ?
C01H C01X 1.382(5) . ?
C01I H01I 0.9500 . ?
C01I C01K 1.388(5) . ?
C01J H01S 0.9900 . ?
C01J H01U 0.9900 . ?
C01K H01K 0.9500 . ?
C01L H01J 0.9900 . ?
C01L H01L 0.9900 . ?
C01M H01M 0.9500 . ?
C01M C01T 1.390(5) . ?
C01N H01N 0.9900 . ?
C01N H01O 0.9900 . ?
C01N C022 1.498(5) . ?
C01O H01V 0.9900 . ?
C01O H01W 0.9900 . ?
C01O C01V 1.497(5) . ?
C01P H01X 0.9500 . ?
C01P C01W 1.376(5) . ?
C01Q H01Y 0.9900 . ?
C01Q H 0.9900 . ?
C01R H01Z 0.9500 . ?
C01R C01X 1.385(5) . ?
C01S H01 0.9500 . ?
C01S C01W 1.383(5) . ?
C01T H01T 0.9500 . ?
C01U C01Y 1.509(5) . ?
C01U C02B 1.395(5) . ?
C01U C02E 1.371(5) . ?
C01V C021 1.393(5) . ?
C01V C023 1.386(5) . ?
C01W H1 0.9500 . ?
C01X H2 0.9500 . ?
C01Y H3 0.9900 . ?
C01Y HA 0.9900 . ?
N01Z N02A 1.244(11) . ?
N01Z C02C 1.449(7) . ?
C020 H020 0.9500 . ?
C020 C026 1.389(5) . ?
C021 H021 0.9500 . ?
C021 C029 1.388(5) . ?
C022 C02J 1.393(5) . ?
C022 C02L 1.386(5) . ?
C023 H023 0.9500 . ?
C023 C027 1.381(5) . ?
C024 H024 0.9500 . ?
C024 C02F 1.377(5) . ?
C025 C027 1.385(5) . ?
C025 C029 1.392(5) . ?
C026 H026 0.9500 . ?
C026 C02C 1.394(6) . ?
C027 H027 0.9500 . ?
C028 C02G 1.386(5) . ?
C028 C02I 1.378(6) . ?
C029 H029 0.9500 . ?
N02A C02N 1.419(9) . ?
C02B H02C 0.9500 . ?
C02B C02G 1.381(6) . ?
C02C C02F 1.376(6) . ?
C02C N01{ 1.474(14) . ?
C02E H02E 0.9500 . ?
C02E C02I 1.381(6) . ?
C02F H02F 0.9500 . ?
C02G H02G 0.9500 . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C02P 1.371(6) . ?
C02L H02L 0.9500 . ?
C02L H02A 0.9500 . ?
C02L C02R 1.456(9) . ?
C02L C02S 1.356(11) . ?
C02N C02P 1.237(11) . ?
C02N C02R 1.388(13) . ?
C02P H02P 0.9500 . ?
C02P H02B 0.9500 . ?
C02P C02O 1.551(18) . ?
C02R H02R 0.9500 . ?
N01{ N02B 1.21(3) . ?
N02B C02O 1.61(3) . ?
C02S H02S 0.9500 . ?
C02S C02O 1.397(10) . ?

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
C00M N009 H009 118.4 . . ?
C00M N009 C019 123.3(2) . . ?
C019 N009 H009 118.4 . . ?
C00P N00A H00A 119.0 . . ?
C00P N00A C01L 122.0(3) . . ?
C01L N00A H00A 119.0 . . ?
C00Y N00B H00B 119.4 . . ?
C00Y N00B C01N 121.2(3) . . ?
C01N N00B H00B 119.4 . . ?
C00N N00C H00C 119.3 . . ?
C00N N00C C01O 121.3(3) . . ?
C01O N00C H00C 119.3 . . ?
C013 N00D H00D 119.1 . . ?
C013 N00D C01Y 121.9(3) . . ?
C01Y N00D H00D 119.1 . . ?
C01B N00E H00E 118.0 . . ?
C01B N00E C01J 123.9(3) . . ?
C01J N00E H00E 118.0 . . ?
C00T N00F H00F 118.3 . . ?
C00T N00F C01E 123.4(3) . . ?
C01E N00F H00F 118.3 . . ?
C01C N00G H00G 118.2 . . ?
C01C N00G C01Q 123.5(3) . . ?
C01Q N00G H00G 118.2 . . ?
O003 C00M N009 124.0(3) . . ?
O003 C00M C00O 120.2(3) . . ?
N009 C00M C00O 115.8(2) . . ?
O002 C00N N00C 121.9(3) . . ?
O002 C00N C00X 120.8(3) . . ?
N00C C00N C00X 117.2(3) . . ?
C00R C00O C00M 118.1(3) . . ?
C01K C00O C00M 122.2(3) . . ?
C01K C00O C00R 119.6(3) . . ?
O001 C00P N00A 122.9(3) . . ?
O001 C00P C00Q 120.2(3) . . ?
N00A C00P C00Q 116.9(3) . . ?
C00R C00Q C00P 121.5(3) . . ?
C00R C00Q C01A 119.9(3) . . ?
C01A C00Q C00P 118.4(3) . . ?
C00O C00R H00R 119.9 . . ?
C00Q C00R C00O 120.2(3) . . ?
C00Q C00R H00R 119.9 . . ?
N00Z N00S C028 113.1(3) . . ?
O004 C00T N00F 123.3(3) . . ?
O004 C00T C00W 121.5(3) . . ?
N00F C00T C00W 115.2(2) . . ?
C010 C00U C01C 117.3(3) . . ?
C01R C00U C010 119.6(3) . . ?
C01R C00U C01C 123.0(3) . . ?
C014 C00W C00T 117.8(3) . . ?
C01T C00W C00T 122.1(3) . . ?
C01T C00W C014 120.0(3) . . ?
C010 C00X C00N 120.1(3) . . ?
C01H C00X C00N 120.6(3) . . ?
C01H C00X C010 118.8(3) . . ?
O005 C00Y N00B 122.6(3) . . ?
O005 C00Y C016 121.0(3) . . ?
N00B C00Y C016 116.4(3) . . ?
N00S N00Z C025 114.0(3) . . ?
C00U C010 C00X 120.3(3) . . ?
C00U C010 H010 119.9 . . ?
C00X C010 H010 119.9 . . ?
C018 C012 C01B 119.2(3) . . ?
C018 C012 C01S 119.2(3) . . ?
C01S C012 C01B 121.6(3) . . ?
O006 C013 N00D 122.4(3) . . ?
O006 C013 C017 120.6(3) . . ?
N00D C013 C017 116.9(3) . . ?
C00W C014 H014 120.1 . . ?
C016 C014 C00W 119.8(3) . . ?
C016 C014 H014 120.1 . . ?
H01A C015 H01B 107.8 . . ?
C019 C015 H01A 109.0 . . ?
C019 C015 H01B 109.0 . . ?
C019 C015 C01E 112.8(2) . . ?
C01E C015 H01A 109.0 . . ?
C01E C015 H01B 109.0 . . ?
C014 C016 C00Y 120.2(3) . . ?
C014 C016 C01D 119.5(3) . . ?
C01D C016 C00Y 119.8(3) . . ?
C018 C017 C013 121.7(3) . . ?
C018 C017 C01P 119.5(3) . . ?
C01P C017 C013 118.6(3) . . ?
C012 C018 H018 119.6 . . ?
C017 C018 C012 120.9(3) . . ?
C017 C018 H018 119.6 . . ?
N009 C019 C015 112.9(3) . . ?
N009 C019 H01C 109.0 . . ?
N009 C019 H01D 109.0 . . ?
C015 C019 H01C 109.0 . . ?
C015 C019 H01D 109.0 . . ?
H01C C019 H01D 107.8 . . ?
C00Q C01A H01E 120.1 . . ?
C01I C01A C00Q 119.7(3) . . ?
C01I C01A H01E 120.1 . . ?
O007 C01B N00E 123.5(3) . . ?
O007 C01B C012 120.7(3) . . ?
N00E C01B C012 115.8(3) . . ?
O008 C01C N00G 123.2(3) . . ?
O008 C01C C00U 121.0(3) . . ?
N00G C01C C00U 115.7(3) . . ?
C016 C01D H01F 119.7 . . ?
C01M C01D C016 120.6(3) . . ?
C01M C01D H01F 119.7 . . ?
N00F C01E C015 111.0(2) . . ?
N00F C01E H01G 109.4 . . ?
N00F C01E H01H 109.4 . . ?
C015 C01E H01G 109.4 . . ?
C015 C01E H01H 109.4 . . ?
H01G C01E H01H 108.0 . . ?
H01P C01F H01Q 107.8 . . ?
C01J C01F H01P 109.1 . . ?
C01J C01F H01Q 109.1 . . ?
C01J C01F C01Q 112.5(3) . . ?
C01Q C01F H01P 109.1 . . ?
C01Q C01F H01Q 109.1 . . ?
C020 C01G C01L 121.3(3) . . ?
C024 C01G C01L 119.8(3) . . ?
C024 C01G C020 118.8(3) . . ?
C00X C01H H01R 119.5 . . ?
C01X C01H C00X 121.0(3) . . ?
C01X C01H H01R 119.5 . . ?
C01A C01I H01I 119.8 . . ?
C01A C01I C01K 120.4(3) . . ?
C01K C01I H01I 119.8 . . ?
N00E C01J C01F 113.2(3) . . ?
N00E C01J H01S 108.9 . . ?
N00E C01J H01U 108.9 . . ?
C01F C01J H01S 108.9 . . ?
C01F C01J H01U 108.9 . . ?
H01S C01J H01U 107.7 . . ?
C00O C01K H01K 120.0 . . ?
C01I C01K C00O 120.0(3) . . ?
C01I C01K H01K 120.0 . . ?
N00A C01L C01G 111.1(3) . . ?
N00A C01L H01J 109.4 . . ?
N00A C01L H01L 109.4 . . ?
C01G C01L H01J 109.4 . . ?
C01G C01L H01L 109.4 . . ?
H01J C01L H01L 108.0 . . ?
C01D C01M H01M 120.1 . . ?
C01D C01M C01T 119.9(3) . . ?
C01T C01M H01M 120.1 . . ?
N00B C01N H01N 110.2 . . ?
N00B C01N H01O 110.2 . . ?
N00B C01N C022 107.4(3) . . ?
H01N C01N H01O 108.5 . . ?
C022 C01N H01N 110.2 . . ?
C022 C01N H01O 110.2 . . ?
N00C C01O H01V 110.0 . . ?
N00C C01O H01W 110.0 . . ?
N00C C01O C01V 108.5(3) . . ?
H01V C01O H01W 108.4 . . ?
C01V C01O H01V 110.0 . . ?
C01V C01O H01W 110.0 . . ?
C017 C01P H01X 120.2 . . ?
C01W C01P C017 119.7(3) . . ?
C01W C01P H01X 120.2 . . ?
N00G C01Q C01F 111.2(3) . . ?
N00G C01Q H01Y 109.4 . . ?
N00G C01Q H 109.4 . . ?
C01F C01Q H01Y 109.4 . . ?
C01F C01Q H 109.4 . . ?
H01Y C01Q H 108.0 . . ?
C00U C01R H01Z 119.8 . . ?
C01X C01R C00U 120.4(3) . . ?
C01X C01R H01Z 119.8 . . ?
C012 C01S H01 120.2 . . ?
C01W C01S C012 119.7(3) . . ?
C01W C01S H01 120.2 . . ?
C00W C01T C01M 120.0(3) . . ?
C00W C01T H01T 120.0 . . ?
C01M C01T H01T 120.0 . . ?
C02B C01U C01Y 118.9(3) . . ?
C02E C01U C01Y 122.5(3) . . ?
C02E C01U C02B 118.4(3) . . ?
C021 C01V C01O 120.4(3) . . ?
C023 C01V C01O 121.0(3) . . ?
C023 C01V C021 118.3(3) . . ?
C01P C01W C01S 121.0(3) . . ?
C01P C01W H1 119.5 . . ?
C01S C01W H1 119.5 . . ?
C01H C01X C01R 119.7(3) . . ?
C01H C01X H2 120.1 . . ?
C01R C01X H2 120.1 . . ?
N00D C01Y C01U 109.7(3) . . ?
N00D C01Y H3 109.7 . . ?
N00D C01Y HA 109.7 . . ?
C01U C01Y H3 109.7 . . ?
C01U C01Y HA 109.7 . . ?
H3 C01Y HA 108.2 . . ?
N02A N01Z C02C 113.0(6) . . ?
C01G C020 H020 119.8 . . ?
C026 C020 C01G 120.3(3) . . ?
C026 C020 H020 119.8 . . ?
C01V C021 H021 119.5 . . ?
C029 C021 C01V 121.0(3) . . ?
C029 C021 H021 119.5 . . ?
C02J C022 C01N 121.8(3) . . ?
C02L C022 C01N 119.4(3) . . ?
C02L C022 C02J 118.3(4) . . ?
C01V C023 H023 119.4 . . ?
C027 C023 C01V 121.2(3) . . ?
C027 C023 H023 119.4 . . ?
C01G C024 H024 119.7 . . ?
C02F C024 C01G 120.7(3) . . ?
C02F C024 H024 119.7 . . ?
C027 C025 N00Z 125.6(4) . . ?
C027 C025 C029 119.5(3) . . ?
C029 C025 N00Z 114.8(3) . . ?
C020 C026 H026 120.0 . . ?
C020 C026 C02C 119.9(3) . . ?
C02C C026 H026 120.0 . . ?
C023 C027 C025 120.2(3) . . ?
C023 C027 H027 119.9 . . ?
C025 C027 H027 119.9 . . ?
C02G C028 N00S 124.0(3) . . ?
C02I C028 N00S 116.6(3) . . ?
C02I C028 C02G 119.2(3) . . ?
C021 C029 C025 119.7(3) . . ?
C021 C029 H029 120.1 . . ?
C025 C029 H029 120.1 . . ?
N01Z N02A C02N 116.0(7) . . ?
C01U C02B H02C 119.8 . . ?
C02G C02B C01U 120.5(4) . . ?
C02G C02B H02C 119.8 . . ?
C026 C02C N01Z 130.3(4) . . ?
C026 C02C N01{ 98.0(9) . . ?
C02F C02C N01Z 110.0(4) . . ?
C02F C02C C026 119.5(3) . . ?
C02F C02C N01{ 141.7(9) . . ?
C01U C02E H02E 119.3 . . ?
C01U C02E C02I 121.4(4) . . ?
C02I C02E H02E 119.3 . . ?
C024 C02F H02F 119.7 . . ?
C02C C02F C024 120.7(4) . . ?
C02C C02F H02F 119.7 . . ?
C028 C02G H02G 119.9 . . ?
C02B C02G C028 120.3(4) . . ?
C02B C02G H02G 119.9 . . ?
C028 C02I C02E 120.2(4) . . ?
C028 C02I H02I 119.9 . . ?
C02E C02I H02I 119.9 . . ?
C022 C02J H02J 119.2 . . ?
C02P C02J C022 121.7(5) . . ?
C02P C02J H02J 119.2 . . ?
C022 C02L H02L 122.8 . . ?
C022 C02L H02A 114.4 . . ?
C022 C02L C02R 114.3(6) . . ?
C02R C02L H02L 122.8 . . ?
C02S C02L C022 131.3(9) . . ?
C02S C02L H02A 114.4 . . ?
C02P C02N N02A 123.9(9) . . ?
C02P C02N C02R 117.8(7) . . ?
C02R C02N N02A 118.3(7) . . ?
C02J C02P H02P 118.0 . . ?
C02J C02P H02B 123.9 . . ?
C02J C02P C02O 112.1(8) . . ?
C02N C02P C02J 123.9(6) . . ?
C02N C02P H02P 118.0 . . ?
C02O C02P H02B 123.9 . . ?
C02L C02R H02R 118.2 . . ?
C02N C02R C02L 123.5(6) . . ?
C02N C02R H02R 118.2 . . ?
N02B N01{ C02C 104.6(16) . . ?
N01{ N02B C02O 105.2(17) . . ?
C02L C02S H02S 126.6 . . ?
C02L C02S C02O 106.7(14) . . ?
C02O C02S H02S 126.6 . . ?
C02P C02O N02B 139.7(16) . . ?
C02S C02O C02P 128.8(12) . . ?
C02S C02O N02B 91.3(12) . . ?

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
O001 C00P C00Q C00R 142.3(3) . . . . ?
O001 C00P C00Q C01A -31.8(4) . . . . ?
O002 C00N C00X C010 -138.5(3) . . . . ?
O002 C00N C00X C01H 33.6(5) . . . . ?
O003 C00M C00O C00R 37.3(4) . . . . ?
O003 C00M C00O C01K -143.5(3) . . . . ?
O004 C00T C00W C014 -36.3(5) . . . . ?
O004 C00T C00W C01T 146.8(3) . . . . ?
O005 C00Y C016 C014 -135.3(3) . . . . ?
O005 C00Y C016 C01D 37.1(4) . . . . ?
O006 C013 C017 C018 143.4(3) . . . . ?
O006 C013 C017 C01P -31.5(5) . . . . ?
N009 C00M C00O C00R -142.3(3) . . . . ?
N009 C00M C00O C01K 36.9(4) . . . . ?
N00A C00P C00Q C00R -35.8(4) . . . . ?
N00A C00P C00Q C01A 150.1(3) . . . . ?
N00B C00Y C016 C014 43.2(4) . . . . ?
N00B C00Y C016 C01D -144.4(3) . . . . ?
N00B C01N C022 C02J 96.1(4) . . . . ?
N00B C01N C022 C02L -74.9(4) . . . . ?
N00C C00N C00X C010 38.2(4) . . . . ?
N00C C00N C00X C01H -149.7(3) . . . . ?
N00C C01O C01V C021 -90.4(3) . . . . ?
N00C C01O C01V C023 83.8(4) . . . . ?
N00D C013 C017 C018 -35.3(4) . . . . ?
N00D C013 C017 C01P 149.9(3) . . . . ?
N00F C00T C00W C014 142.2(3) . . . . ?
N00F C00T C00W C01T -34.7(4) . . . . ?
C00M N009 C019 C015 -116.3(3) . . . . ?
C00M C00O C00R C00Q 175.4(3) . . . . ?
C00M C00O C01K C01I -178.8(3) . . . . ?
C00N N00C C01O C01V 86.4(3) . . . . ?
C00N C00X C010 C00U 169.2(3) . . . . ?
C00N C00X C01H C01X -172.3(3) . . . . ?
C00P N00A C01L C01G -93.1(3) . . . . ?
C00P C00Q C00R C00O -170.0(3) . . . . ?
C00P C00Q C01A C01I 173.4(3) . . . . ?
C00Q C01A C01I C01K -2.7(5) . . . . ?
C00R C00O C01K C01I 0.4(5) . . . . ?
C00R C00Q C01A C01I -0.8(5) . . . . ?
N00S N00Z C025 C027 2.4(5) . . . . ?
N00S N00Z C025 C029 177.7(3) . . . . ?
N00S C028 C02G C02B 172.8(4) . . . . ?
N00S C028 C02I C02E -173.3(4) . . . . ?
C00T N00F C01E C015 -137.8(3) . . . . ?
C00T C00W C014 C016 -173.9(3) . . . . ?
C00T C00W C01T C01M 175.5(3) . . . . ?
C00U C01R C01X C01H -2.1(5) . . . . ?
C00W C014 C016 C00Y 170.7(3) . . . . ?
C00W C014 C016 C01D -1.7(5) . . . . ?
C00X C01H C01X C01R 2.7(5) . . . . ?
C00Y N00B C01N C022 89.4(3) . . . . ?
C00Y C016 C01D C01M -173.9(3) . . . . ?
N00Z N00S C028 C02G 15.2(5) . . . . ?
N00Z N00S C028 C02I -170.5(3) . . . . ?
N00Z C025 C027 C023 172.6(3) . . . . ?
N00Z C025 C029 C021 -172.6(3) . . . . ?
C010 C00U C01C O008 -39.4(4) . . . . ?
C010 C00U C01C N00G 137.5(3) . . . . ?
C010 C00U C01R C01X -1.0(5) . . . . ?
C010 C00X C01H C01X -0.1(5) . . . . ?
C012 C01S C01W C01P 1.3(5) . . . . ?
C013 N00D C01Y C01U -94.5(4) . . . . ?
C013 C017 C018 C012 -171.7(3) . . . . ?
C013 C017 C01P C01W 175.3(3) . . . . ?
C014 C00W C01T C01M -1.4(5) . . . . ?
C014 C016 C01D C01M -1.5(5) . . . . ?
C016 C01D C01M C01T 3.2(5) . . . . ?
C017 C01P C01W C01S -2.5(5) . . . . ?
C018 C012 C01B O007 36.0(5) . . . . ?
C018 C012 C01B N00E -144.2(3) . . . . ?
C018 C012 C01S C01W 2.1(5) . . . . ?
C018 C017 C01P C01W 0.3(5) . . . . ?
C019 N009 C00M O003 1.0(5) . . . . ?
C019 N009 C00M C00O -179.5(3) . . . . ?
C019 C015 C01E N00F -180.0(2) . . . . ?
C01A C00Q C00R C00O 4.0(4) . . . . ?
C01A C01I C01K C00O 2.9(5) . . . . ?
C01B N00E C01J C01F -119.0(3) . . . . ?
C01B C012 C018 C017 175.4(3) . . . . ?
C01B C012 C01S C01W -177.6(3) . . . . ?
C01C N00G C01Q C01F -135.2(3) . . . . ?
C01C C00U C010 C00X -174.1(3) . . . . ?
C01C C00U C01R C01X 176.5(3) . . . . ?
C01D C01M C01T C00W -1.8(5) . . . . ?
C01E N00F C00T O004 2.2(5) . . . . ?
C01E N00F C00T C00W -176.3(3) . . . . ?
C01E C015 C019 N009 68.7(3) . . . . ?
C01G C020 C026 C02C 1.2(5) . . . . ?
C01G C024 C02F C02C 0.6(6) . . . . ?
C01H C00X C010 C00U -3.1(5) . . . . ?
C01J N00E C01B O007 3.1(5) . . . . ?
C01J N00E C01B C012 -176.6(3) . . . . ?
C01J C01F C01Q N00G -179.4(3) . . . . ?
C01K C00O C00R C00Q -3.8(4) . . . . ?
C01L N00A C00P O001 -11.3(5) . . . . ?
C01L N00A C00P C00Q 166.7(3) . . . . ?
C01L C01G C020 C026 175.0(3) . . . . ?
C01L C01G C024 C02F -175.9(3) . . . . ?
C01N N00B C00Y O005 21.5(5) . . . . ?
C01N N00B C00Y C016 -157.0(3) . . . . ?
C01N C022 C02J C02P -168.5(4) . . . . ?
C01N C022 C02L C02R 164.3(5) . . . . ?
C01N C022 C02L C02S 178.1(12) . . . . ?
C01O N00C C00N O002 21.0(5) . . . . ?
C01O N00C C00N C00X -155.7(3) . . . . ?
C01O C01V C021 C029 170.8(3) . . . . ?
C01O C01V C023 C027 -170.3(3) . . . . ?
C01P C017 C018 C012 3.1(5) . . . . ?
C01Q N00G C01C O008 3.1(5) . . . . ?
C01Q N00G C01C C00U -173.7(3) . . . . ?
C01Q C01F C01J N00E 69.5(3) . . . . ?
C01R C00U C010 C00X 3.6(5) . . . . ?
C01R C00U C01C O008 143.0(3) . . . . ?
C01R C00U C01C N00G -40.1(5) . . . . ?
C01S C012 C018 C017 -4.3(5) . . . . ?
C01S C012 C01B O007 -144.2(3) . . . . ?
C01S C012 C01B N00E 35.5(4) . . . . ?
C01T C00W C014 C016 3.1(5) . . . . ?
C01U C02B C02G C028 -0.2(6) . . . . ?
C01U C02E C02I C028 0.5(6) . . . . ?
C01V C021 C029 C025 0.1(5) . . . . ?
C01V C023 C027 C025 -1.0(5) . . . . ?
C01Y N00D C013 O006 -13.3(5) . . . . ?
C01Y N00D C013 C017 165.3(3) . . . . ?
C01Y C01U C02B C02G -173.5(4) . . . . ?
C01Y C01U C02E C02I 173.2(4) . . . . ?
N01Z N02A C02N C02P 172.3(6) . . . . ?
N01Z N02A C02N C02R -10.8(8) . . . . ?
N01Z C02C C02F C024 174.8(4) . . . . ?
C020 C01G C01L N00A -88.3(3) . . . . ?
C020 C01G C024 C02F 0.6(5) . . . . ?
C020 C026 C02C N01Z -174.7(4) . . . . ?
C020 C026 C02C C02F 0.1(5) . . . . ?
C020 C026 C02C N01{ -171.6(6) . . . . ?
C021 C01V C023 C027 4.0(5) . . . . ?
C022 C02J C02P C02N 3.9(8) . . . . ?
C022 C02J C02P C02O -3.6(9) . . . . ?
C022 C02L C02R C02N 6.6(9) . . . . ?
C022 C02L C02S C02O -12.0(18) . . . . ?
C023 C01V C021 C029 -3.6(5) . . . . ?
C024 C01G C01L N00A 88.1(4) . . . . ?
C024 C01G C020 C026 -1.5(5) . . . . ?
C026 C02C C02F C024 -1.0(6) . . . . ?
C026 C02C N01{ N02B -179.7(12) . . . . ?
C027 C025 C029 C021 3.0(5) . . . . ?
C028 N00S N00Z C025 -171.4(3) . . . . ?
C029 C025 C027 C023 -2.5(5) . . . . ?
N02A N01Z C02C C026 0.8(8) . . . . ?
N02A N01Z C02C C02F -174.4(4) . . . . ?
N02A C02N C02P C02J 172.3(5) . . . . ?
N02A C02N C02R C02L -177.8(7) . . . . ?
C02B C01U C01Y N00D 72.1(4) . . . . ?
C02B C01U C02E C02I -2.0(6) . . . . ?
C02C N01Z N02A C02N 168.5(5) . . . . ?
C02C N01{ N02B C02O -177.3(11) . . . . ?
C02E C01U C01Y N00D -103.0(4) . . . . ?
C02E C01U C02B C02G 1.8(6) . . . . ?
C02F C02C N01{ N02B 12.1(19) . . . . ?
C02G C028 C02I C02E 1.2(6) . . . . ?
C02I C028 C02G C02B -1.4(6) . . . . ?
C02J C022 C02L C02R -7.0(6) . . . . ?
C02J C022 C02L C02S 6.7(13) . . . . ?
C02J C02P C02O N02B 172.4(17) . . . . ?
C02J C02P C02O C02S -3.6(17) . . . . ?
C02L C022 C02J C02P 2.6(6) . . . . ?
C02L C02S C02O C02P 10(2) . . . . ?
C02L C02S C02O N02B -167.2(13) . . . . ?
C02P C02N C02R C02L -0.7(11) . . . . ?
C02R C02N C02P C02J -4.7(10) . . . . ?
N01{ C02C C02F C024 165.7(10) . . . . ?
N01{ N02B C02O C02P -11(3) . . . . ?
N01{ N02B C02O C02S 165.4(15) . . . . ?

_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 0.412 -0.328 0.374 615.2 181.6 ?
2 -0.001 -0.196 0.626 615.2 181.6 ?
3 -0.607 0.598 0.874 615.2 181.6 ?
4 0.047 0.649 0.126 615.2 181.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-trans
_database_code_depnum_ccdc_archive 'CCDC 2112716'
loop_
_audit_author_name
_audit_author_address
'Qing He'
;Hunan University
China
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2021-11-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_1-trans             
; 
PROBLEM: ALERT_2_B D-H Bond Without Acceptor  O17      --H17B     .     Please Check 
RESPONSE: This may be caused by the disorder of the O17 atom.
;
# end Validation Reply Form

_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C32 H28 N6 O4), 3(C H4 O), H2 O, C H3.042 O'
_chemical_formula_sum            'C132 H129.36 N24 O21'
_chemical_formula_weight         2387.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0498(17)
_cell_length_b                   19.163(3)
_cell_length_c                   29.251(4)
_cell_angle_alpha                99.650(10)
_cell_angle_beta                 90.341(8)
_cell_angle_gamma                90.270(7)
_cell_volume                     6106.1(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2471
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      61.21
_cell_measurement_theta_min      5.12
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1389 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.8693.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2515
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72233
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.841
_diffrn_reflns_theta_max         66.841
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14363
_reflns_number_total             21062
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.00304(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1685
_refine_ls_number_reflns         21062
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.039
_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)+(0.1025P)²+4.8719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2170
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H30,H30A,H30B} of C30, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H13H,H13I,H13J} of C132, {H12C,H12D,H12E} of C129, {H13E,
  H13F,H13G} of C130, {H13B,H13C,H13D} of C131, All O(H,H) groups
2. Restrained distances
 N20-N21 = N6-N5
 1.25 with sigma of 0.01
 N6-N5 = N21-N20
 1.25 with sigma of 0.01
 O20-C131 \\sim O20A-C131
 with sigma of 0.02
 N20-N21A \\sim N20A-N21A
 with sigma of 0.02
 N21-N20 \\sim N21A-N20
 with sigma of 0.02
 N21-C119 \\sim N21A-C119
 with sigma of 0.02
 N21-N20 \\sim N21-N20A
 with sigma of 0.02
 N5-N6 \\sim N5-N6A
 with sigma of 0.02
 N5-N6 \\sim N5A-N6
 with sigma of 0.02
 N6-N5A \\sim N6A-N5A
 with sigma of 0.02
 N5-C23 \\sim N5A-C23
 with sigma of 0.02
 N6-C26 \\sim N6A-C26
 with sigma of 0.02
 C26-C27 \\sim C26-C27A
 with sigma of 0.02
 C28-C27 \\sim C28-C27A
 with sigma of 0.02
3. Rigid bond restraints
 C122, C127
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O20) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C132) \\sim Ueq: with sigma
of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N21) \\sim Ueq, Uanis(N20)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O20A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H30A)=Sof(H30B)=Sof(O20A)=Sof(H20A)=Sof(C133)=Sof(C134)=Sof(H134)=1-FVAR(1)
 Sof(C31)=Sof(H31)=Sof(C26)=Sof(H30)=Sof(H13B)=Sof(H13C)=Sof(H13D)=Sof(O20)=
 Sof(H20)=FVAR(1)
 Sof(N21A)=1-FVAR(2)
 Sof(N21)=FVAR(2)
 Sof(N20A)=1-FVAR(3)
 Sof(N20)=FVAR(3)
 Sof(N5A)=1-FVAR(4)
 Sof(N5)=FVAR(4)
 Sof(N6A)=1-FVAR(5)
 Sof(N6)=FVAR(5)
 Sof(H28A)=Sof(C27A)=Sof(H27A)=1-FVAR(6)
 Sof(H28)=Sof(C27)=Sof(H27)=FVAR(6)
6.a Free rotating group:
 O21(H21A,H21B)
6.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C63(H63A,H63B), C10(H10A,H10B), C9(H9A,H9B), C128(H12A,H12B),
 C83(H83A,H83B), C73(H73A,H73B), C105(H10C,H10D), C54(H54A,H54B), C41(H41A,
 H41B), C19(H19A,H19B), C74(H74A,H74B), C115(H11A,H11B), C64(H64A,H64B),
 C96(H96A,H96B), C106(H10E,H10F), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N19(H19), N17(H17A), N3(H3), N4(H4), N8(H8), N1(H1), N24(H24A),
 N7(H7A), N18(H18), N22(H22A), N12(H12), N13(H13A), N11(H11), N16(H16),
 N23(H23), C94(H94), C124(H124), C21(H21), C113(H113), C52(H52), C86(H86),
 C69(H69), C99(H99), C111(H111), C92(H92), C109(H109), C3(H3A), C79(H79),
 C81(H81), C89(H89), C17(H17), C53(H53), C77(H77), C14(H14), C103(H103), C7(H7),
  C118(H118), C4(H4A), C25(H25), C46(H46), C39(H39), C5(H5), C71(H71), C36(H36),
  C88(H88), C100(H100), C35(H35), C101(H101), C28(H28), C28(H28A), C24(H24),
 C78(H78), C31(H31), C13(H13), C95(H95), C57(H57), C47(H47), C121(H121),
 C61(H61), C50(H50), C49(H49), C58(H58), C126(H126), C91(H91), C117(H117),
 C15(H15), C120(H120), C68(H68), C22(H22), C30(H30), C85(H85), C110(H110),
 C67(H67), C27(H27), C43(H43), C37(H37), C44(H44), C59(H59), C127(H127),
 C123(H123), C27A(H27A), C134(H134)
6.d Idealised Me refined as rotating group:
 C129(H12C,H12D,H12E), C132(H13H,H13I,H13J), C130(H13E,H13F,H13G), C131(H13B,
 H13C,H13D)
6.e Idealised tetrahedral OH refined as rotating group:
 O17(H17B), O18(H18A), O19(H19C), O20(H20), O20A(H20A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O -0.2923(2) 0.65196(13) -0.15715(9) 0.0401(6) Uani 1 1 d . . . . .
O17 O -0.0531(4) 0.8813(2) 0.02694(16) 0.0901(11) Uani 1 1 d . U . . .
H17B H -0.007453 0.846185 0.020311 0.135 Uiso 1 1 calc R U . . .
O18 O 0.0121(3) 0.61469(16) -0.04380(10) 0.0533(7) Uani 1 1 d . . . . .
H18A H 0.046685 0.623256 -0.017792 0.080 Uiso 1 1 calc R U . . .
O9 O 0.1280(2) 0.58256(13) 0.21279(9) 0.0433(6) Uani 1 1 d . . . . .
O7 O 0.3756(2) 0.49194(14) 0.28734(9) 0.0482(7) Uani 1 1 d . . . . .
O6 O 0.7795(2) 0.71311(13) 0.65474(9) 0.0410(6) Uani 1 1 d . . . . .
O12 O 0.1403(2) 0.67068(16) 0.03404(9) 0.0519(7) Uani 1 1 d . . . . .
O11 O 0.2645(2) 0.73575(14) -0.14012(9) 0.0451(6) Uani 1 1 d . . . . .
O19 O 0.4813(3) 0.62996(18) 0.55265(11) 0.0652(8) Uani 1 1 d . . . . .
H19C H 0.455554 0.630332 0.525619 0.098 Uiso 1 1 calc R U . . .
O15 O -0.4251(2) 0.75745(13) 0.03396(8) 0.0394(6) Uani 1 1 d . . . . .
O2 O 0.5774(3) 0.87759(15) 0.55944(9) 0.0496(7) Uani 1 1 d . . . . .
O5 O 0.2148(2) 0.78364(14) 0.66204(9) 0.0417(6) Uani 1 1 d . . . . .
O4 O 0.5084(3) 0.73546(14) 0.29268(11) 0.0547(7) Uani 1 1 d . . . . .
O14 O -0.0932(2) 0.86420(15) -0.06705(9) 0.0476(7) Uani 1 1 d . . . . .
O3 O 0.9110(2) 0.73793(16) 0.45445(10) 0.0517(7) Uani 1 1 d . . . . .
O13 O 0.2153(2) 0.94903(14) -0.21039(9) 0.0435(6) Uani 1 1 d . . . . .
O8 O 0.4035(3) 0.66585(19) 0.47170(10) 0.0645(9) Uani 1 1 d . . . . .
O16 O -0.0247(2) 0.81507(14) 0.19389(10) 0.0473(6) Uani 1 1 d . . . . .
O1 O 0.2862(2) 1.03754(13) 0.69920(9) 0.0433(6) Uani 1 1 d . . . . .
O21 O 0.9681(3) 0.8036(2) 0.64832(17) 0.0902(12) Uani 1 1 d G . . . .
H21A H 0.912277 0.774762 0.654803 0.135 Uiso 1 1 d G U . . .
H21B H 1.032277 0.792345 0.662816 0.135 Uiso 1 1 d G U . . .
N21 N 0.3206(5) 0.9784(4) 0.0705(2) 0.0400(19) Uani 0.677(17) 1 d D U P A 1
N2 N 0.7082(3) 0.80496(17) 0.58775(11) 0.0424(7) Uani 1 1 d . . . . .
H2 H 0.728919 0.784134 0.611235 0.051 Uiso 1 1 calc R U . . .
N14 N -0.3078(3) 0.52669(16) 0.04820(11) 0.0405(7) Uani 1 1 d . . . . .
N5 N 0.1701(5) 0.9498(4) 0.4368(3) 0.044(2) Uani 0.618(18) 1 d D U P B 1
N19 N 0.2938(3) 0.87338(17) -0.16601(11) 0.0419(7) Uani 1 1 d . . . . .
H19 H 0.286813 0.830325 -0.159550 0.050 Uiso 1 1 calc R U . . .
N17 N 0.1343(3) 0.71704(17) -0.08333(10) 0.0413(7) Uani 1 1 d . . . . .
H17A H 0.065387 0.697302 -0.077371 0.050 Uiso 1 1 calc R U . . .
N3 N 0.7083(3) 0.75320(18) 0.46142(11) 0.0455(8) Uani 1 1 d . . . . .
H3 H 0.640700 0.764377 0.448423 0.055 Uiso 1 1 calc R U . . .
N4 N 0.5427(3) 0.84851(16) 0.28350(10) 0.0380(7) Uani 1 1 d . . . . .
H4 H 0.596767 0.882571 0.284321 0.046 Uiso 1 1 calc R U . . .
N8 N 0.7735(2) 0.60689(16) 0.67791(10) 0.0355(6) Uani 1 1 d . . . . .
H8 H 0.732814 0.577482 0.692217 0.043 Uiso 1 1 calc R U . . .
N1 N 0.1904(2) 0.93653(16) 0.66818(10) 0.0371(7) Uani 1 1 d . . . . .
H1 H 0.192608 0.890076 0.665062 0.045 Uiso 1 1 calc R U . . .
N24 N -0.2285(3) 0.77979(17) -0.09756(10) 0.0395(7) Uani 1 1 d . . . . .
H24A H -0.254670 0.750963 -0.122300 0.047 Uiso 1 1 calc R U . . .
N7 N 0.3191(3) 0.72534(17) 0.60085(10) 0.0405(7) Uani 1 1 d . . . . .
H7A H 0.386388 0.702425 0.592576 0.049 Uiso 1 1 calc R U . . .
N18 N 0.3160(3) 0.72527(16) 0.02282(10) 0.0387(7) Uani 1 1 d . . . . .
H18 H 0.378080 0.750413 0.035503 0.046 Uiso 1 1 calc R U . . .
N15 N -0.3718(3) 0.56806(16) 0.02967(11) 0.0399(7) Uani 1 1 d . . . . .
N10 N 0.8117(3) 0.50186(17) 0.44066(11) 0.0424(7) Uani 1 1 d . . . . .
N22 N -0.0526(3) 0.93241(17) 0.21644(10) 0.0384(7) Uani 1 1 d . . . . .
H22A H -0.103946 0.967815 0.219559 0.046 Uiso 1 1 calc R U . . .
N12 N 0.2578(3) 0.74883(17) 0.48184(11) 0.0441(7) Uani 1 1 d . . . . .
H12 H 0.196221 0.768524 0.469747 0.053 Uiso 1 1 calc R U . . .
N13 N 0.0058(3) 0.67529(16) 0.20936(10) 0.0384(7) Uani 1 1 d . . . . .
H13A H 0.002792 0.720126 0.206222 0.046 Uiso 1 1 calc R U . . .
N9 N 0.8701(3) 0.55320(16) 0.46226(10) 0.0390(7) Uani 1 1 d . . . . .
N11 N 0.4983(3) 0.58667(16) 0.28852(10) 0.0370(7) Uani 1 1 d . . . . .
H11 H 0.501373 0.633151 0.291964 0.044 Uiso 1 1 calc R U . . .
N20 N 0.3644(5) 0.9252(3) 0.0451(2) 0.0377(17) Uani 0.653(14) 1 d D U P A 1
N16 N -0.2813(3) 0.53415(15) -0.18089(10) 0.0360(6) Uani 1 1 d . . . . .
H16 H -0.238153 0.498095 -0.194404 0.043 Uiso 1 1 calc R U . . .
N23 N -0.2235(3) 0.77203(17) 0.02725(10) 0.0385(7) Uani 1 1 d . . . . .
H23 H -0.155768 0.787550 0.041493 0.046 Uiso 1 1 calc R U . . .
N6 N 0.1315(5) 0.9022(3) 0.4575(2) 0.042(2) Uani 0.603(15) 1 d D U P B 1
C40 C 0.7245(3) 0.66881(19) 0.67346(12) 0.0345(8) Uani 1 1 d . . . . .
C32 C 0.0808(3) 0.9691(2) 0.65359(13) 0.0432(9) Uani 1 1 d . . . . .
H32A H 0.077110 1.019311 0.668560 0.052 Uiso 1 1 calc R U . . .
H32B H 0.008428 0.944274 0.662787 0.052 Uiso 1 1 calc R U . . .
C94 C -0.1490(4) 0.5395(2) 0.15954(14) 0.0480(10) Uani 1 1 d . . . . .
H94 H -0.096495 0.510580 0.174006 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5666(3) 0.87392(18) 0.63995(12) 0.0331(7) Uani 1 1 d . . . . .
C63 C 0.2958(4) 0.7759(2) 0.52907(13) 0.0434(9) Uani 1 1 d . . . . .
H63A H 0.274651 0.826674 0.536781 0.052 Uiso 1 1 calc R U . . .
H63B H 0.384805 0.771989 0.531523 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5997(3) 0.68505(18) 0.69189(12) 0.0344(7) Uani 1 1 d . . . . .
C124 C 0.3283(4) 0.9822(2) -0.07263(16) 0.0524(10) Uani 1 1 d . . . . .
H124 H 0.287193 1.014492 -0.088499 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3988(3) 0.72704(18) 0.67792(12) 0.0331(7) Uani 1 1 d . . . . .
C48 C 0.7818(3) 0.5105(2) 0.39397(13) 0.0407(8) Uani 1 1 d . . . . .
C60 C 0.2697(3) 0.66729(19) 0.40847(12) 0.0380(8) Uani 1 1 d . . . . .
C62 C 0.3150(3) 0.6941(2) 0.45622(13) 0.0418(9) Uani 1 1 d . . . . .
C84 C -0.4134(3) 0.52825(19) -0.11509(13) 0.0358(8) Uani 1 1 d . . . . .
C21 C 0.3168(4) 0.9480(2) 0.32687(15) 0.0502(10) Uani 1 1 d . . . . .
H21 H 0.347450 0.984328 0.311618 0.060 Uiso 1 1 calc R U . . .
C42 C 0.8964(3) 0.57350(19) 0.60724(12) 0.0363(8) Uani 1 1 d . . . . .
C65 C 0.1089(3) 0.63990(18) 0.20068(11) 0.0333(7) Uani 1 1 d . . . . .
C56 C 0.3128(3) 0.60038(19) 0.33204(12) 0.0363(8) Uani 1 1 d . . . . .
C113 C -0.2122(3) 0.82388(19) 0.12552(12) 0.0359(8) Uani 1 1 d . . . . .
H113 H -0.143073 0.798172 0.113228 0.043 Uiso 1 1 calc R U . . .
C107 C -0.3270(3) 0.78007(18) 0.05067(12) 0.0336(7) Uani 1 1 d . . . . .
C52 C 0.7554(3) 0.5809(2) 0.33429(13) 0.0442(9) Uani 1 1 d . . . . .
H52 H 0.772034 0.622845 0.322059 0.053 Uiso 1 1 calc R U . . .
C86 C -0.4536(3) 0.5964(2) -0.03984(13) 0.0400(8) Uani 1 1 d . . . . .
H86 H -0.488243 0.636848 -0.021448 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7049(4) 0.7347(2) 0.50800(13) 0.0469(9) Uani 1 1 d . . . . .
H10A H 0.740869 0.687215 0.507038 0.056 Uiso 1 1 calc R U . . .
H10B H 0.619515 0.732063 0.517664 0.056 Uiso 1 1 calc R U . . .
C69 C 0.3838(3) 0.71291(19) 0.11802(13) 0.0389(8) Uani 1 1 d . . . . .
H69 H 0.446385 0.726215 0.099017 0.047 Uiso 1 1 calc R U . . .
C99 C 0.0305(3) 0.8292(2) -0.23289(13) 0.0414(8) Uani 1 1 d . . . . .
H99 H 0.067264 0.832203 -0.261767 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4028(3) 0.93280(18) 0.68557(12) 0.0339(7) Uani 1 1 d . . . . .
C9 C 0.7730(3) 0.7879(2) 0.54395(13) 0.0470(9) Uani 1 1 d . . . . .
H9A H 0.853171 0.768221 0.549913 0.056 Uiso 1 1 calc R U . . .
H9B H 0.786638 0.831923 0.531170 0.056 Uiso 1 1 calc R U . . .
C111 C -0.3096(3) 0.90006(18) 0.18847(12) 0.0347(7) Uani 1 1 d . . . . .
H111 H -0.306749 0.927319 0.218748 0.042 Uiso 1 1 calc R U . . .
C92 C -0.2539(4) 0.6480(2) 0.16048(14) 0.0490(10) Uani 1 1 d . . . . .
H92 H -0.274610 0.694120 0.175689 0.059 Uiso 1 1 calc R U . . .
C109 C -0.4206(3) 0.85642(18) 0.11797(12) 0.0348(8) Uani 1 1 d . . . . .
H109 H -0.493320 0.854405 0.100323 0.042 Uiso 1 1 calc R U . . .
C87 C -0.3923(3) 0.54700(19) -0.01853(12) 0.0365(8) Uani 1 1 d . . . . .
C75 C 0.1720(3) 0.70727(19) -0.12752(13) 0.0384(8) Uani 1 1 d . . . . .
C3 C 0.4646(3) 0.92631(19) 0.72613(12) 0.0373(8) Uani 1 1 d . . . . .
H3A H 0.430740 0.944629 0.755433 0.045 Uiso 1 1 calc R U . . .
C108 C -0.3186(3) 0.82061(18) 0.09920(12) 0.0332(7) Uani 1 1 d . . . . .
C79 C -0.0525(3) 0.5739(2) -0.22684(12) 0.0380(8) Uani 1 1 d . . . . .
H79 H -0.100771 0.543489 -0.248750 0.046 Uiso 1 1 calc R U . . .
C81 C -0.0282(3) 0.64807(18) -0.15239(12) 0.0348(7) Uani 1 1 d . . . . .
H81 H -0.061202 0.669095 -0.123455 0.042 Uiso 1 1 calc R U . . .
C128 C 0.4016(3) 0.9148(2) -0.14899(13) 0.0435(9) Uani 1 1 d . . . . .
H12A H 0.402238 0.960104 -0.161044 0.052 Uiso 1 1 calc R U . . .
H12B H 0.475480 0.888278 -0.159899 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6179(3) 0.85181(19) 0.59268(12) 0.0381(8) Uani 1 1 d . . . . .
C89 C -0.3579(3) 0.4773(2) -0.09321(14) 0.0424(9) Uani 1 1 d . . . . .
H89 H -0.326796 0.435707 -0.111568 0.051 Uiso 1 1 calc R U . . .
C102 C -0.0801(3) 0.82151(18) -0.14807(12) 0.0344(7) Uani 1 1 d . . . . .
C17 C 0.6977(3) 0.7702(2) 0.36570(13) 0.0405(8) Uani 1 1 d . . . . .
H17 H 0.626247 0.753387 0.378215 0.049 Uiso 1 1 calc R U . . .
C1 C 0.2871(3) 0.97312(19) 0.68594(12) 0.0346(8) Uani 1 1 d . . . . .
C45 C 0.8845(3) 0.55304(19) 0.51057(12) 0.0362(8) Uani 1 1 d . . . . .
C83 C -0.4061(3) 0.52208(19) -0.16697(12) 0.0379(8) Uani 1 1 d . . . . .
H83A H -0.433403 0.474320 -0.181832 0.045 Uiso 1 1 calc R U . . .
H83B H -0.460208 0.557304 -0.177516 0.045 Uiso 1 1 calc R U . . .
C73 C 0.3001(3) 0.7129(2) -0.02754(13) 0.0407(8) Uani 1 1 d . . . . .
H73A H 0.279974 0.662345 -0.038052 0.049 Uiso 1 1 calc R U . . .
H73B H 0.377671 0.722794 -0.042023 0.049 Uiso 1 1 calc R U . . .
C112 C -0.2067(3) 0.86438(18) 0.16946(12) 0.0342(7) Uani 1 1 d . . . . .
C53 C 0.8061(3) 0.5721(2) 0.37629(13) 0.0446(9) Uani 1 1 d . . . . .
H53 H 0.856990 0.607830 0.392933 0.054 Uiso 1 1 calc R U . . .
C70 C 0.2670(3) 0.70054(18) 0.09986(12) 0.0350(8) Uani 1 1 d . . . . .
C77 C 0.1391(3) 0.6304(2) -0.20483(13) 0.0425(9) Uani 1 1 d . . . . .
H77 H 0.220593 0.639595 -0.212217 0.051 Uiso 1 1 calc R U . . .
C66 C 0.2027(3) 0.67253(18) 0.17368(12) 0.0336(7) Uani 1 1 d . . . . .
C11 C 0.8129(3) 0.7535(2) 0.43816(14) 0.0423(9) Uani 1 1 d . . . . .
C98 C 0.0876(3) 0.85717(18) -0.19160(12) 0.0358(8) Uani 1 1 d . . . . .
C14 C 0.9079(4) 0.8143(2) 0.32768(15) 0.0516(10) Uani 1 1 d . . . . .
H14 H 0.980661 0.828299 0.314557 0.062 Uiso 1 1 calc R U . . .
C103 C 0.0334(3) 0.85298(19) -0.14942(13) 0.0376(8) Uani 1 1 d . . . . .
H103 H 0.073973 0.871725 -0.121286 0.045 Uiso 1 1 calc R U . . .
C80 C -0.1013(3) 0.60529(18) -0.18464(11) 0.0324(7) Uani 1 1 d . . . . .
C7 C 0.4536(3) 0.90608(18) 0.64278(12) 0.0346(7) Uani 1 1 d . . . . .
H7 H 0.410511 0.909870 0.615113 0.041 Uiso 1 1 calc R U . . .
C118 C 0.2435(4) 1.0204(3) 0.14304(16) 0.0544(11) Uani 1 1 d . . . . .
H118 H 0.258718 1.065536 0.134791 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5770(3) 0.8927(2) 0.72360(13) 0.0397(8) Uani 1 1 d . . . . .
H4A H 0.618562 0.887248 0.751290 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2831(4) 0.8254(2) 0.32835(16) 0.0525(10) Uani 1 1 d . . . . .
H25 H 0.289235 0.777018 0.314466 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5741(3) 0.78854(19) 0.29750(12) 0.0386(8) Uani 1 1 d . . . . .
C46 C 0.9457(3) 0.6113(2) 0.53481(12) 0.0386(8) Uani 1 1 d . . . . .
H46 H 0.982624 0.644524 0.518493 0.046 Uiso 1 1 calc R U . . .
C90 C -0.2749(3) 0.5545(2) 0.09491(13) 0.0384(8) Uani 1 1 d . . . . .
C39 C 0.5142(3) 0.70623(17) 0.66210(12) 0.0323(7) Uani 1 1 d . . . . .
H39 H 0.534390 0.706539 0.630615 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6279(3) 0.86733(19) 0.68106(12) 0.0364(8) Uani 1 1 d . . . . .
H5 H 0.704939 0.845300 0.679671 0.044 Uiso 1 1 calc R U . . .
C71 C 0.1758(3) 0.68174(18) 0.12852(12) 0.0353(8) Uani 1 1 d . . . . .
H71 H 0.095166 0.675227 0.117124 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4562(3) 0.7068(2) 0.75423(13) 0.0419(8) Uani 1 1 d . . . . .
H36 H 0.436428 0.707290 0.785841 0.050 Uiso 1 1 calc R U . . .
C88 C -0.3473(3) 0.4858(2) -0.04548(13) 0.0400(8) Uani 1 1 d . . . . .
H88 H -0.309760 0.450371 -0.031214 0.048 Uiso 1 1 calc R U . . .
C105 C -0.2877(3) 0.7801(2) -0.05332(12) 0.0393(8) Uani 1 1 d . . . . .
H10C H -0.369969 0.759712 -0.059036 0.047 Uiso 1 1 calc R U . . .
H10D H -0.296419 0.829724 -0.037528 0.047 Uiso 1 1 calc R U . . .
C55 C 0.3977(3) 0.55591(19) 0.30058(12) 0.0368(8) Uani 1 1 d . . . . .
C100 C -0.0817(4) 0.7965(2) -0.23133(13) 0.0444(9) Uani 1 1 d . . . . .
H100 H -0.121344 0.776798 -0.259492 0.053 Uiso 1 1 calc R U . . .
C54 C 0.6039(3) 0.5461(2) 0.26978(12) 0.0413(8) Uani 1 1 d . . . . .
H54A H 0.652363 0.574077 0.250907 0.050 Uiso 1 1 calc R U . . .
H54B H 0.577295 0.501867 0.249601 0.050 Uiso 1 1 calc R U . . .
C72 C 0.2363(3) 0.69844(19) 0.04985(13) 0.0376(8) Uani 1 1 d . . . . .
C35 C 0.3714(3) 0.7283(2) 0.72448(13) 0.0389(8) Uani 1 1 d . . . . .
H35 H 0.294088 0.743918 0.735876 0.047 Uiso 1 1 calc R U . . .
C125 C 0.3996(3) 0.9290(2) -0.09714(13) 0.0414(9) Uani 1 1 d . . . . .
C41 C 0.8943(3) 0.5865(2) 0.65943(12) 0.0391(8) Uani 1 1 d . . . . .
H41A H 0.920220 0.543071 0.670785 0.047 Uiso 1 1 calc R U . . .
H41B H 0.952947 0.624633 0.671268 0.047 Uiso 1 1 calc R U . . .
C101 C -0.1366(3) 0.79204(19) -0.18951(13) 0.0387(8) Uani 1 1 d . . . . .
H101 H -0.212709 0.768926 -0.189082 0.046 Uiso 1 1 calc R U . . .
C104 C -0.1341(3) 0.82310(19) -0.10106(13) 0.0386(8) Uani 1 1 d . . . . .
C19 C 0.4194(3) 0.8592(2) 0.26665(13) 0.0419(9) Uani 1 1 d . . . . .
H19A H 0.390690 0.815323 0.246625 0.050 Uiso 1 1 calc R U . . .
H19B H 0.420180 0.897632 0.247893 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1514(4) 1.0118(3) 0.58148(17) 0.0635(13) Uani 1 1 d D . . . .
H28 H 0.187723 1.052930 0.598932 0.076 Uiso 0.76(3) 1 calc R U P C 1
H28A H 0.183798 1.047187 0.605085 0.076 Uiso 0.24(3) 1 calc R U P C 2
C82 C -0.2324(3) 0.59848(19) -0.17346(11) 0.0345(8) Uani 1 1 d . . . . .
C24 C 0.2229(4) 0.8444(3) 0.36997(18) 0.0666(14) Uani 1 1 d . . . . .
H24 H 0.188476 0.808507 0.384720 0.080 Uiso 1 1 calc R U . . .
C78 C 0.0675(3) 0.5873(2) -0.23663(13) 0.0431(9) Uani 1 1 d . . . . .
H78 H 0.100632 0.566562 -0.265612 0.052 Uiso 1 1 calc R U . . .
C74 C 0.2007(3) 0.7584(2) -0.04455(14) 0.0420(9) Uani 1 1 d . . . . .
H74A H 0.144217 0.774959 -0.018902 0.050 Uiso 1 1 calc R U . . .
H74B H 0.237625 0.800513 -0.054547 0.050 Uiso 1 1 calc R U . . .
C31 C 0.0392(7) 0.8860(5) 0.5274(3) 0.0479(19) Uani 0.681(13) 1 d . U P B 1
H31 H 0.001479 0.844458 0.511078 0.057 Uiso 0.681(13) 1 calc R U P B 1
C13 C 0.9098(4) 0.7961(2) 0.37113(14) 0.0467(9) Uani 1 1 d . . . . .
H13 H 0.983694 0.798567 0.388083 0.056 Uiso 1 1 calc R U . . .
C26 C 0.1089(8) 0.9295(6) 0.5060(3) 0.0446(19) Uani 0.681(13) 1 d . U P B 1
C115 C 0.0715(3) 0.9445(2) 0.23517(13) 0.0442(9) Uani 1 1 d . . . . .
H11A H 0.095867 0.904519 0.250650 0.053 Uiso 1 1 calc R U . . .
H11B H 0.074176 0.988370 0.258456 0.053 Uiso 1 1 calc R U . . .
C129 C 0.0125(6) 0.9381(4) 0.0494(2) 0.101(2) Uani 1 1 d . . . . .
H12C H 0.095598 0.935490 0.037706 0.152 Uiso 1 1 calc R U . . .
H12D H 0.013603 0.937073 0.082778 0.152 Uiso 1 1 calc R U . . .
H12E H -0.024807 0.982127 0.043696 0.152 Uiso 1 1 calc R U . . .
C95 C -0.1990(4) 0.5128(2) 0.11676(15) 0.0490(10) Uani 1 1 d . . . . .
H95 H -0.181381 0.465800 0.102307 0.059 Uiso 1 1 calc R U . . .
C76 C 0.0926(3) 0.66049(19) -0.16190(12) 0.0353(8) Uani 1 1 d . . . . .
C64 C 0.2355(3) 0.7354(2) 0.56415(13) 0.0439(9) Uani 1 1 d . . . . .
H64A H 0.164248 0.762029 0.577794 0.053 Uiso 1 1 calc R U . . .
H64B H 0.207017 0.688635 0.547877 0.053 Uiso 1 1 calc R U . . .
C97 C 0.2057(3) 0.89697(18) -0.19070(12) 0.0358(8) Uani 1 1 d . . . . .
C57 C 0.1911(3) 0.6050(2) 0.32018(13) 0.0418(9) Uani 1 1 d . . . . .
H57 H 0.163152 0.583412 0.290342 0.050 Uiso 1 1 calc R U . . .
C47 C 0.9530(3) 0.6209(2) 0.58261(13) 0.0401(8) Uani 1 1 d . . . . .
H47 H 0.996932 0.660159 0.598919 0.048 Uiso 1 1 calc R U . . .
C29 C 0.0838(3) 0.9638(2) 0.60155(14) 0.0470(9) Uani 1 1 d . . . . .
C114 C -0.0882(3) 0.86825(19) 0.19471(12) 0.0366(8) Uani 1 1 d . . . . .
C121 C 0.2054(3) 0.8902(2) 0.16901(16) 0.0480(10) Uani 1 1 d . . . . .
H121 H 0.195970 0.845238 0.178214 0.058 Uiso 1 1 calc R U . . .
C61 C 0.3527(3) 0.63221(19) 0.37600(12) 0.0365(8) Uani 1 1 d . . . . .
H61 H 0.435830 0.630283 0.384117 0.044 Uiso 1 1 calc R U . . .
C119 C 0.2822(3) 0.9609(2) 0.11504(14) 0.0478(10) Uani 1 1 d D . . . .
C116 C 0.1577(3) 0.9508(2) 0.19628(13) 0.0378(8) Uani 1 1 d . . . . .
C50 C 0.6628(4) 0.4666(2) 0.32669(14) 0.0475(9) Uani 1 1 d . . . . .
H50 H 0.615419 0.429734 0.309440 0.057 Uiso 1 1 calc R U . . .
C96 C -0.1032(3) 0.6409(2) 0.22407(12) 0.0400(8) Uani 1 1 d . . . . .
H96A H -0.153959 0.676312 0.243595 0.048 Uiso 1 1 calc R U . . .
H96B H -0.079740 0.604308 0.242637 0.048 Uiso 1 1 calc R U . . .
C49 C 0.7132(4) 0.4572(2) 0.36852(15) 0.0506(10) Uani 1 1 d . . . . .
H49 H 0.700721 0.413961 0.379739 0.061 Uiso 1 1 calc R U . . .
C106 C -0.2190(3) 0.7384(2) -0.02112(12) 0.0396(8) Uani 1 1 d . . . . .
H10E H -0.254211 0.690220 -0.024205 0.047 Uiso 1 1 calc R U . . .
H10F H -0.133425 0.733638 -0.030948 0.047 Uiso 1 1 calc R U . . .
C58 C 0.1106(4) 0.6410(2) 0.35171(14) 0.0467(9) Uani 1 1 d . . . . .
H58 H 0.028245 0.644853 0.343016 0.056 Uiso 1 1 calc R U . . .
C51 C 0.6798(3) 0.52861(19) 0.30954(12) 0.0371(8) Uani 1 1 d . . . . .
C126 C 0.4615(4) 0.8840(3) -0.07201(16) 0.0543(11) Uani 1 1 d . . . . .
H126 H 0.513643 0.848944 -0.087998 0.065 Uiso 1 1 calc R U . . .
C93 C -0.1734(3) 0.6073(2) 0.18179(12) 0.0384(8) Uani 1 1 d . . . . .
C91 C -0.3038(4) 0.6219(2) 0.11733(15) 0.0522(10) Uani 1 1 d . . . . .
H91 H -0.358042 0.650221 0.103114 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3345(3) 0.8781(2) 0.30723(13) 0.0381(8) Uani 1 1 d . . . . .
C117 C 0.1822(4) 1.0155(2) 0.18350(16) 0.0523(10) Uani 1 1 d . . . . .
H117 H 0.156340 1.057569 0.202863 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8001(3) 0.8122(2) 0.30282(14) 0.0447(9) Uani 1 1 d . . . . .
H15 H 0.798623 0.825221 0.272878 0.054 Uiso 1 1 calc R U . . .
C120 C 0.2659(4) 0.8961(2) 0.12876(17) 0.0579(12) Uani 1 1 d . . . . .
H120 H 0.296926 0.854794 0.110121 0.069 Uiso 1 1 calc R U . . .
C68 C 0.4092(3) 0.7060(2) 0.16319(13) 0.0419(9) Uani 1 1 d . . . . .
H68 H 0.488360 0.716132 0.175416 0.050 Uiso 1 1 calc R U . . .
C22 C 0.2559(4) 0.9663(3) 0.36788(16) 0.0584(11) Uani 1 1 d . . . . .
H22 H 0.244309 1.014738 0.380553 0.070 Uiso 1 1 calc R U . . .
C132 C 0.5488(7) 0.5714(4) 0.5532(3) 0.111(2) Uani 1 1 d . U . . .
H13H H 0.592565 0.559854 0.523853 0.167 Uiso 1 1 calc R U . . .
H13I H 0.495735 0.531656 0.557026 0.167 Uiso 1 1 calc R U . . .
H13J H 0.606818 0.580119 0.578967 0.167 Uiso 1 1 calc R U . . .
C23 C 0.2119(4) 0.9146(3) 0.39047(15) 0.0596(12) Uani 1 1 d D . . . .
C33 C 0.3029(3) 0.74776(18) 0.64597(12) 0.0338(7) Uani 1 1 d . . . . .
C30 C 0.0278(4) 0.9062(3) 0.57300(16) 0.0618(12) Uani 1 1 d . . . . .
H30 H -0.024617 0.878057 0.588156 0.074 Uiso 0.681(13) 1 calc R U P B 1
H30A H -0.061014 0.907558 0.577164 0.074 Uiso 0.319(13) 1 calc R U P B 2
H30B H 0.058476 0.860789 0.580302 0.074 Uiso 0.319(13) 1 calc R U P B 2
C12 C 0.8045(3) 0.7742(2) 0.39062(13) 0.0412(8) Uani 1 1 d . . . . .
C85 C -0.4641(3) 0.5869(2) -0.08749(13) 0.0402(8) Uani 1 1 d . . . . .
H85 H -0.506495 0.620764 -0.101630 0.048 Uiso 1 1 calc R U . . .
C110 C -0.4160(3) 0.89514(19) 0.16252(12) 0.0362(8) Uani 1 1 d . . . . .
H110 H -0.486566 0.918587 0.175457 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6940(3) 0.79080(19) 0.32230(13) 0.0382(8) Uani 1 1 d . . . . .
C130 C -0.0693(5) 0.5582(3) -0.0445(2) 0.0810(17) Uani 1 1 d . . . . .
H13E H -0.122015 0.554840 -0.071881 0.122 Uiso 1 1 calc R U . . .
H13F H -0.118584 0.566207 -0.016424 0.122 Uiso 1 1 calc R U . . .
H13G H -0.024142 0.514010 -0.045819 0.122 Uiso 1 1 calc R U . . .
C67 C 0.3199(3) 0.68434(19) 0.19094(13) 0.0389(8) Uani 1 1 d . . . . .
H67 H 0.338765 0.677585 0.221617 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1616(9) 0.9936(9) 0.5318(3) 0.056(3) Uani 0.76(3) 1 d D U P B 1
H27 H 0.204347 1.024781 0.515451 0.068 Uiso 0.76(3) 1 calc R U P C 1
C43 C 0.8397(3) 0.5140(2) 0.58247(13) 0.0415(8) Uani 1 1 d . . . . .
H43 H 0.804543 0.480287 0.598840 0.050 Uiso 1 1 calc R U . . .
C131 C 0.4977(6) 0.9154(4) 0.4454(2) 0.096(2) Uani 1 1 d D . . . .
H13B H 0.459667 0.903884 0.414709 0.145 Uiso 0.681(13) 1 calc R U P B 1
H13C H 0.577610 0.936594 0.442500 0.145 Uiso 0.681(13) 1 calc R U P B 1
H13D H 0.446962 0.948976 0.465680 0.145 Uiso 0.681(13) 1 calc R U P B 1
C37 C 0.5696(3) 0.6846(2) 0.73815(13) 0.0395(8) Uani 1 1 d . . . . .
H37 H 0.626937 0.669111 0.758564 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8332(3) 0.5027(2) 0.53445(13) 0.0411(8) Uani 1 1 d . . . . .
H44 H 0.794607 0.461488 0.518018 0.049 Uiso 1 1 calc R U . . .
C59 C 0.1490(3) 0.6716(2) 0.39596(13) 0.0420(8) Uani 1 1 d . . . . .
H59 H 0.092793 0.695375 0.417533 0.050 Uiso 1 1 calc R U . . .
O20 O 0.5109(6) 0.8522(3) 0.46486(18) 0.0644(17) Uani 0.681(13) 1 d D U P B 1
H20 H 0.522147 0.862901 0.493610 0.097 Uiso 0.681(13) 1 calc R U P B 1
O20A O 0.5661(12) 0.8753(6) 0.4658(4) 0.056(4) Uani 0.319(13) 1 d D U P B 2
H20A H 0.624385 0.899252 0.478803 0.084 Uiso 0.319(13) 1 calc R U P B 2
N21A N 0.3396(9) 0.9329(6) 0.0700(4) 0.038(4) Uani 0.323(17) 1 d D . P A 2
N20A N 0.3151(9) 0.9814(5) 0.0468(5) 0.042(4) Uani 0.347(14) 1 d . . P A 2
C122 C 0.3775(5) 0.9390(4) -0.00129(17) 0.0754(17) Uani 1 1 d . U . . .
C127 C 0.3177(4) 0.9877(3) -0.02456(19) 0.0739(15) Uani 1 1 d . U . . .
H127 H 0.270211 1.024228 -0.007605 0.089 Uiso 1 1 calc R U . . .
C123 C 0.4488(4) 0.8891(3) -0.02519(18) 0.0707(16) Uani 1 1 d . . . . .
H123 H 0.490760 0.857092 -0.009286 0.085 Uiso 1 1 calc R U . . .
N5A N 0.1602(8) 0.9022(7) 0.4348(4) 0.049(4) Uani 0.382(18) 1 d D . P B 2
N6A N 0.1734(8) 0.9629(6) 0.4610(4) 0.052(4) Uani 0.397(15) 1 d . . P B 2
C27A C 0.1867(15) 1.0250(15) 0.5394(7) 0.036(7) Uani 0.24(3) 1 d D U P B 2
H27A H 0.231748 1.063856 0.531938 0.043 Uiso 0.24(3) 1 calc R U P C 2
C133 C 0.1383(11) 0.9653(9) 0.5093(5) 0.029(3) Uani 0.319(13) 1 d . . P B 2
C134 C 0.0620(13) 0.9146(8) 0.5219(5) 0.037(3) Uani 0.319(13) 1 d . . P B 2
H134 H 0.026651 0.881773 0.497461 0.045 Uiso 0.319(13) 1 calc R 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
O10 C82 1.250(4) . ?
O17 H17B 0.8400 . ?
O17 C129 1.374(7) . ?
O18 H18A 0.8400 . ?
O18 C130 1.402(5) . ?
O9 C65 1.228(4) . ?
O7 C55 1.245(4) . ?
O6 C40 1.243(4) . ?
O12 C72 1.237(4) . ?
O11 C75 1.242(4) . ?
O19 H19C 0.8400 . ?
O19 C132 1.353(8) . ?
O15 C107 1.233(4) . ?
O2 C8 1.244(4) . ?
O5 C33 1.244(4) . ?
O4 C18 1.235(4) . ?
O14 C104 1.242(4) . ?
O3 C11 1.239(5) . ?
O13 C97 1.237(4) . ?
O8 C62 1.240(5) . ?
O16 C114 1.237(4) . ?
O1 C1 1.231(4) . ?
O21 H21A 0.8696 . ?
O21 H21B 0.8702 . ?
N21 N20 1.257(6) . ?
N21 C119 1.465(7) . ?
N2 H2 0.8800 . ?
N2 C9 1.461(5) . ?
N2 C8 1.337(5) . ?
N14 N15 1.252(4) . ?
N14 C90 1.425(5) . ?
N5 N6 1.252(7) . ?
N5 C23 1.485(9) . ?
N19 H19 0.8800 . ?
N19 C128 1.466(5) . ?
N19 C97 1.334(5) . ?
N17 H17A 0.8800 . ?
N17 C75 1.344(5) . ?
N17 C74 1.462(5) . ?
N3 H3 0.8800 . ?
N3 C10 1.465(5) . ?
N3 C11 1.345(5) . ?
N4 H4 0.8800 . ?
N4 C18 1.330(5) . ?
N4 C19 1.472(5) . ?
N8 H8 0.8800 . ?
N8 C40 1.332(5) . ?
N8 C41 1.472(4) . ?
N1 H1 0.8800 . ?
N1 C32 1.458(5) . ?
N1 C1 1.329(4) . ?
N24 H24A 0.8800 . ?
N24 C105 1.452(4) . ?
N24 C104 1.345(4) . ?
N7 H7A 0.8800 . ?
N7 C64 1.449(5) . ?
N7 C33 1.331(5) . ?
N18 H18 0.8800 . ?
N18 C73 1.462(5) . ?
N18 C72 1.343(4) . ?
N15 C87 1.417(5) . ?
N10 N9 1.250(4) . ?
N10 C48 1.440(5) . ?
N22 H22A 0.8800 . ?
N22 C115 1.476(5) . ?
N22 C114 1.342(5) . ?
N12 H12 0.8800 . ?
N12 C63 1.451(5) . ?
N12 C62 1.344(5) . ?
N13 H13A 0.8800 . ?
N13 C65 1.333(5) . ?
N13 C96 1.471(4) . ?
N9 C45 1.422(5) . ?
N11 H11 0.8800 . ?
N11 C55 1.333(4) . ?
N11 C54 1.462(5) . ?
N20 C122 1.433(8) . ?
N16 H16 0.8800 . ?
N16 C83 1.468(4) . ?
N16 C82 1.327(4) . ?
N23 H23 0.8800 . ?
N23 C107 1.334(4) . ?
N23 C106 1.454(5) . ?
N6 C26 1.451(11) . ?
C40 C38 1.498(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C29 1.509(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.381(6) . ?
C94 C93 1.380(6) . ?
C6 C8 1.493(5) . ?
C6 C7 1.391(5) . ?
C6 C5 1.401(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.540(5) . ?
C38 C39 1.390(5) . ?
C38 C37 1.396(5) . ?
C124 H124 0.9500 . ?
C124 C125 1.394(6) . ?
C124 C127 1.398(7) . ?
C34 C39 1.396(5) . ?
C34 C35 1.393(5) . ?
C34 C33 1.507(5) . ?
C48 C53 1.393(5) . ?
C48 C49 1.379(5) . ?
C60 C62 1.488(5) . ?
C60 C61 1.413(5) . ?
C60 C59 1.387(5) . ?
C84 C89 1.396(5) . ?
C84 C83 1.505(5) . ?
C84 C85 1.391(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(6) . ?
C21 C22 1.373(6) . ?
C42 C41 1.505(5) . ?
C42 C47 1.398(5) . ?
C42 C43 1.388(5) . ?
C65 C66 1.502(5) . ?
C56 C55 1.486(5) . ?
C56 C57 1.394(5) . ?
C56 C61 1.396(5) . ?
C113 H113 0.9500 . ?
C113 C108 1.397(5) . ?
C113 C112 1.386(5) . ?
C107 C108 1.502(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(5) . ?
C52 C51 1.403(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.393(5) . ?
C86 C85 1.379(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.529(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(5) . ?
C69 C68 1.377(5) . ?
C99 H99 0.9500 . ?
C99 C98 1.384(5) . ?
C99 C100 1.391(5) . ?
C2 C3 1.389(5) . ?
C2 C1 1.496(5) . ?
C2 C7 1.393(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C111 H111 0.9500 . ?
C111 C112 1.399(5) . ?
C111 C110 1.390(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.397(5) . ?
C92 C91 1.388(6) . ?
C109 H109 0.9500 . ?
C109 C108 1.390(5) . ?
C109 C110 1.388(5) . ?
C87 C88 1.395(5) . ?
C75 C76 1.505(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.398(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.392(5) . ?
C79 C78 1.390(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.393(5) . ?
C81 C76 1.392(5) . ?
C128 H12A 0.9900 . ?
C128 H12B 0.9900 . ?
C128 C125 1.496(5) . ?
C89 H89 0.9500 . ?
C89 C88 1.382(5) . ?
C102 C103 1.392(5) . ?
C102 C101 1.391(5) . ?
C102 C104 1.498(5) . ?
C17 H17 0.9500 . ?
C17 C12 1.378(5) . ?
C17 C16 1.391(5) . ?
C45 C46 1.388(5) . ?
C45 C44 1.403(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.537(5) . ?
C112 C114 1.495(5) . ?
C53 H53 0.9500 . ?
C70 C71 1.398(5) . ?
C70 C72 1.493(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.378(6) . ?
C77 C76 1.393(5) . ?
C66 C71 1.392(5) . ?
C66 C67 1.392(5) . ?
C11 C12 1.511(5) . ?
C98 C103 1.389(5) . ?
C98 C97 1.506(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.373(6) . ?
C14 C15 1.388(6) . ?
C103 H103 0.9500 . ?
C80 C82 1.497(5) . ?
C7 H7 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.361(6) . ?
C118 C117 1.384(6) . ?
C4 H4A 0.9500 . ?
C4 C5 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(7) . ?
C25 C20 1.391(5) . ?
C18 C16 1.504(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C90 C95 1.386(5) . ?
C90 C91 1.386(6) . ?
C39 H39 0.9500 . ?
C5 H5 0.9500 . ?
C71 H71 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.385(5) . ?
C36 C37 1.385(5) . ?
C88 H88 0.9500 . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C105 C106 1.534(5) . ?
C100 H100 0.9500 . ?
C100 C101 1.384(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C51 1.514(5) . ?
C35 H35 0.9500 . ?
C125 C126 1.401(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C101 H101 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.514(5) . ?
C28 H28 0.9500 . ?
C28 H28A 0.9500 . ?
C28 C29 1.389(6) . ?
C28 C27 1.442(9) . ?
C28 C27A 1.357(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(7) . ?
C78 H78 0.9500 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C26 1.364(12) . ?
C31 C30 1.331(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.393(5) . ?
C26 C27 1.448(18) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C115 C116 1.509(5) . ?
C129 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C95 H95 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C58 1.385(6) . ?
C47 H47 0.9500 . ?
C29 C30 1.407(6) . ?
C121 H121 0.9500 . ?
C121 C116 1.401(6) . ?
C121 C120 1.378(6) . ?
C61 H61 0.9500 . ?
C119 C120 1.378(6) . ?
C119 N21A 1.483(13) . ?
C116 C117 1.379(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(6) . ?
C50 C51 1.377(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C93 1.504(5) . ?
C49 H49 0.9500 . ?
C106 H10E 0.9900 . ?
C106 H10F 0.9900 . ?
C58 H58 0.9500 . ?
C58 C59 1.391(6) . ?
C126 H126 0.9500 . ?
C126 C123 1.365(6) . ?
C91 H91 0.9500 . ?
C117 H117 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.396(5) . ?
C120 H120 0.9500 . ?
C68 H68 0.9500 . ?
C68 C67 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(7) . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C132 H13J 0.9800 . ?
C23 N5A 1.473(11) . ?
C30 H30 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C134 1.579(17) . ?
C85 H85 0.9500 . ?
C110 H110 0.9500 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C130 H13G 0.9800 . ?
C67 H67 0.9500 . ?
C27 H27 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.386(5) . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 O20 1.428(8) . ?
C131 O20A 1.291(10) . ?
C37 H37 0.9500 . ?
C44 H44 0.9500 . ?
C59 H59 0.9500 . ?
O20 H20 0.8400 . ?
O20A H20A 0.8400 . ?
N21A N20A 1.270(17) . ?
N20A C122 1.657(14) . ?
C122 C127 1.408(8) . ?
C122 C123 1.347(9) . ?
C127 H127 0.9500 . ?
C123 H123 0.9500 . ?
N5A N6A 1.289(17) . ?
N6A C133 1.461(16) . ?
C27A H27A 0.9500 . ?
C27A C133 1.42(3) . ?
C133 C134 1.381(17) . ?
C134 H134 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
C129 O17 H17B 109.5 . . ?
C130 O18 H18A 109.5 . . ?
C132 O19 H19C 109.5 . . ?
H21A O21 H21B 104.5 . . ?
N20 N21 C119 110.9(6) . . ?
C9 N2 H2 119.5 . . ?
C8 N2 H2 119.5 . . ?
C8 N2 C9 121.0(3) . . ?
N15 N14 C90 113.1(3) . . ?
N6 N5 C23 107.0(7) . . ?
C128 N19 H19 118.0 . . ?
C97 N19 H19 118.0 . . ?
C97 N19 C128 124.0(3) . . ?
C75 N17 H17A 118.0 . . ?
C75 N17 C74 124.1(3) . . ?
C74 N17 H17A 118.0 . . ?
C10 N3 H3 119.4 . . ?
C11 N3 H3 119.4 . . ?
C11 N3 C10 121.2(3) . . ?
C18 N4 H4 119.3 . . ?
C18 N4 C19 121.4(3) . . ?
C19 N4 H4 119.3 . . ?
C40 N8 H8 119.2 . . ?
C40 N8 C41 121.5(3) . . ?
C41 N8 H8 119.2 . . ?
C32 N1 H1 118.2 . . ?
C1 N1 H1 118.2 . . ?
C1 N1 C32 123.7(3) . . ?
C105 N24 H24A 119.7 . . ?
C104 N24 H24A 119.7 . . ?
C104 N24 C105 120.6(3) . . ?
C64 N7 H7A 117.1 . . ?
C33 N7 H7A 117.1 . . ?
C33 N7 C64 125.7(3) . . ?
C73 N18 H18 119.8 . . ?
C72 N18 H18 119.8 . . ?
C72 N18 C73 120.3(3) . . ?
N14 N15 C87 115.0(3) . . ?
N9 N10 C48 112.8(3) . . ?
C115 N22 H22A 119.5 . . ?
C114 N22 H22A 119.5 . . ?
C114 N22 C115 121.0(3) . . ?
C63 N12 H12 119.4 . . ?
C62 N12 H12 119.4 . . ?
C62 N12 C63 121.1(3) . . ?
C65 N13 H13A 119.4 . . ?
C65 N13 C96 121.3(3) . . ?
C96 N13 H13A 119.4 . . ?
N10 N9 C45 115.1(3) . . ?
C55 N11 H11 118.8 . . ?
C55 N11 C54 122.5(3) . . ?
C54 N11 H11 118.8 . . ?
N21 N20 C122 109.9(6) . . ?
C83 N16 H16 119.4 . . ?
C82 N16 H16 119.4 . . ?
C82 N16 C83 121.2(3) . . ?
C107 N23 H23 119.0 . . ?
C107 N23 C106 122.0(3) . . ?
C106 N23 H23 119.0 . . ?
N5 N6 C26 111.2(8) . . ?
O6 C40 N8 121.9(3) . . ?
O6 C40 C38 119.5(3) . . ?
N8 C40 C38 118.6(3) . . ?
N1 C32 H32A 110.1 . . ?
N1 C32 H32B 110.1 . . ?
N1 C32 C29 108.2(3) . . ?
H32A C32 H32B 108.4 . . ?
C29 C32 H32A 110.1 . . ?
C29 C32 H32B 110.1 . . ?
C95 C94 H94 119.2 . . ?
C93 C94 H94 119.2 . . ?
C93 C94 C95 121.6(4) . . ?
C7 C6 C8 117.2(3) . . ?
C7 C6 C5 118.9(3) . . ?
C5 C6 C8 123.8(3) . . ?
N12 C63 H63A 109.3 . . ?
N12 C63 H63B 109.3 . . ?
N12 C63 C64 111.8(3) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C39 C38 C40 117.7(3) . . ?
C39 C38 C37 119.5(3) . . ?
C37 C38 C40 122.6(3) . . ?
C125 C124 H124 120.2 . . ?
C125 C124 C127 119.6(5) . . ?
C127 C124 H124 120.2 . . ?
C39 C34 C33 121.8(3) . . ?
C35 C34 C39 119.1(3) . . ?
C35 C34 C33 119.1(3) . . ?
C53 C48 N10 123.3(3) . . ?
C49 C48 N10 116.2(3) . . ?
C49 C48 C53 120.1(4) . . ?
C61 C60 C62 117.8(3) . . ?
C59 C60 C62 122.5(3) . . ?
C59 C60 C61 119.6(3) . . ?
O8 C62 N12 121.4(4) . . ?
O8 C62 C60 119.9(4) . . ?
N12 C62 C60 118.7(3) . . ?
C89 C84 C83 119.5(3) . . ?
C85 C84 C89 118.2(3) . . ?
C85 C84 C83 121.9(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C22 C21 C20 121.7(4) . . ?
C47 C42 C41 121.4(3) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 C47 118.5(3) . . ?
O9 C65 N13 123.1(3) . . ?
O9 C65 C66 120.2(3) . . ?
N13 C65 C66 116.7(3) . . ?
C57 C56 C55 120.9(3) . . ?
C57 C56 C61 119.4(3) . . ?
C61 C56 C55 119.4(3) . . ?
C108 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C112 C113 C108 120.5(3) . . ?
O15 C107 N23 123.2(3) . . ?
O15 C107 C108 120.9(3) . . ?
N23 C107 C108 115.8(3) . . ?
C53 C52 H52 119.6 . . ?
C53 C52 C51 120.7(4) . . ?
C51 C52 H52 119.6 . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.4(4) . . ?
N3 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
N3 C10 C9 112.8(3) . . ?
H10A C10 H10B 107.8 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.7(3) . . ?
C98 C99 H99 120.6 . . ?
C98 C99 C100 118.8(3) . . ?
C100 C99 H99 120.6 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 C7 119.7(3) . . ?
C7 C2 C1 118.0(3) . . ?
N2 C9 C10 112.8(3) . . ?
N2 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C112 C111 H111 120.4 . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.2(3) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C91 C92 C93 120.7(4) . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C110 C109 C108 119.9(3) . . ?
C86 C87 N15 114.7(3) . . ?
C86 C87 C88 119.6(3) . . ?
C88 C87 N15 125.4(3) . . ?
O11 C75 N17 123.2(3) . . ?
O11 C75 C76 121.2(3) . . ?
N17 C75 C76 115.6(3) . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3A 120.2 . . ?
C113 C108 C107 122.3(3) . . ?
C109 C108 C113 119.5(3) . . ?
C109 C108 C107 118.2(3) . . ?
C80 C79 H79 120.3 . . ?
C78 C79 H79 120.3 . . ?
C78 C79 C80 119.4(3) . . ?
C80 C81 H81 119.5 . . ?
C76 C81 H81 119.5 . . ?
C76 C81 C80 121.0(3) . . ?
N19 C128 H12A 109.9 . . ?
N19 C128 H12B 109.9 . . ?
N19 C128 C125 108.8(3) . . ?
H12A C128 H12B 108.3 . . ?
C125 C128 H12A 109.9 . . ?
C125 C128 H12B 109.9 . . ?
O2 C8 N2 122.1(3) . . ?
O2 C8 C6 119.8(3) . . ?
N2 C8 C6 118.1(3) . . ?
C84 C89 H89 119.2 . . ?
C88 C89 C84 121.6(4) . . ?
C88 C89 H89 119.2 . . ?
C103 C102 C104 116.6(3) . . ?
C101 C102 C103 119.1(3) . . ?
C101 C102 C104 124.3(3) . . ?
C12 C17 H17 119.8 . . ?
C12 C17 C16 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
O1 C1 N1 123.2(3) . . ?
O1 C1 C2 120.3(3) . . ?
N1 C1 C2 116.4(3) . . ?
C46 C45 N9 115.1(3) . . ?
C46 C45 C44 120.1(3) . . ?
C44 C45 N9 124.6(3) . . ?
N16 C83 C84 110.3(3) . . ?
N16 C83 H83A 109.6 . . ?
N16 C83 H83B 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
N18 C73 H73A 108.8 . . ?
N18 C73 H73B 108.8 . . ?
N18 C73 C74 113.7(3) . . ?
H73A C73 H73B 107.7 . . ?
C74 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C113 C112 C111 120.0(3) . . ?
C113 C112 C114 117.6(3) . . ?
C111 C112 C114 122.5(3) . . ?
C48 C53 H53 120.3 . . ?
C52 C53 C48 119.4(4) . . ?
C52 C53 H53 120.3 . . ?
C69 C70 C71 118.8(3) . . ?
C69 C70 C72 123.4(3) . . ?
C71 C70 C72 117.4(3) . . ?
C78 C77 H77 119.8 . . ?
C78 C77 C76 120.4(3) . . ?
C76 C77 H77 119.8 . . ?
C71 C66 C65 119.0(3) . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 C71 119.9(3) . . ?
O3 C11 N3 122.5(4) . . ?
O3 C11 C12 121.4(3) . . ?
N3 C11 C12 116.1(3) . . ?
C99 C98 C103 120.5(3) . . ?
C99 C98 C97 121.6(3) . . ?
C103 C98 C97 117.8(3) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C102 C103 H103 119.8 . . ?
C98 C103 C102 120.5(3) . . ?
C98 C103 H103 119.8 . . ?
C79 C80 C81 119.5(3) . . ?
C79 C80 C82 122.4(3) . . ?
C81 C80 C82 118.0(3) . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C119 C118 H118 119.9 . . ?
C119 C118 C117 120.2(4) . . ?
C117 C118 H118 119.9 . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4A 119.8 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C20 119.0(4) . . ?
C20 C25 H25 120.5 . . ?
O4 C18 N4 123.3(3) . . ?
O4 C18 C16 121.6(3) . . ?
N4 C18 C16 115.0(3) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 119.9 . . ?
C95 C90 N14 116.1(3) . . ?
C95 C90 C91 119.3(4) . . ?
C91 C90 N14 124.3(3) . . ?
C38 C39 C34 120.7(3) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C70 C71 H71 119.8 . . ?
C66 C71 C70 120.3(3) . . ?
C66 C71 H71 119.8 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C87 C88 H88 120.4 . . ?
C89 C88 C87 119.2(4) . . ?
C89 C88 H88 120.4 . . ?
N24 C105 H10C 108.9 . . ?
N24 C105 H10D 108.9 . . ?
N24 C105 C106 113.4(3) . . ?
H10C C105 H10D 107.7 . . ?
C106 C105 H10C 108.9 . . ?
C106 C105 H10D 108.9 . . ?
O7 C55 N11 122.1(3) . . ?
O7 C55 C56 120.3(3) . . ?
N11 C55 C56 117.5(3) . . ?
C99 C100 H100 119.4 . . ?
C101 C100 C99 121.2(4) . . ?
C101 C100 H100 119.4 . . ?
N11 C54 H54A 109.9 . . ?
N11 C54 H54B 109.9 . . ?
N11 C54 C51 109.0(3) . . ?
H54A C54 H54B 108.3 . . ?
C51 C54 H54A 109.9 . . ?
C51 C54 H54B 109.9 . . ?
O12 C72 N18 121.6(3) . . ?
O12 C72 C70 119.6(3) . . ?
N18 C72 C70 118.8(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C124 C125 C128 121.8(4) . . ?
C124 C125 C126 118.1(4) . . ?
C126 C125 C128 119.9(4) . . ?
N8 C41 C42 112.4(3) . . ?
N8 C41 H41A 109.1 . . ?
N8 C41 H41B 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C102 C101 H101 120.1 . . ?
C100 C101 C102 119.9(3) . . ?
C100 C101 H101 120.1 . . ?
O14 C104 N24 122.1(3) . . ?
O14 C104 C102 120.2(3) . . ?
N24 C104 C102 117.7(3) . . ?
N4 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
N4 C19 C20 110.1(3) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C29 C28 H28 123.0 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 C27 114.0(8) . . ?
C27 C28 H28 123.0 . . ?
C27A C28 H28A 109.5 . . ?
C27A C28 C29 141.0(14) . . ?
O10 C82 N16 121.8(3) . . ?
O10 C82 C80 120.4(3) . . ?
N16 C82 C80 117.8(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C79 C78 H78 119.6 . . ?
C77 C78 C79 120.8(4) . . ?
C77 C78 H78 119.6 . . ?
N17 C74 C73 110.0(3) . . ?
N17 C74 H74A 109.7 . . ?
N17 C74 H74B 109.7 . . ?
C73 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C26 C31 H31 122.6 . . ?
C30 C31 H31 122.6 . . ?
C30 C31 C26 114.9(7) . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C31 C26 N6 113.7(8) . . ?
C31 C26 C27 121.0(7) . . ?
C27 C26 N6 125.1(9) . . ?
N22 C115 H11A 109.7 . . ?
N22 C115 H11B 109.7 . . ?
N22 C115 C116 109.6(3) . . ?
H11A C115 H11B 108.2 . . ?
C116 C115 H11A 109.7 . . ?
C116 C115 H11B 109.7 . . ?
O17 C129 H12C 109.5 . . ?
O17 C129 H12D 109.5 . . ?
O17 C129 H12E 109.5 . . ?
H12C C129 H12D 109.5 . . ?
H12C C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C94 C95 C90 120.0(4) . . ?
C94 C95 H95 120.0 . . ?
C90 C95 H95 120.0 . . ?
C81 C76 C75 121.4(3) . . ?
C81 C76 C77 118.8(3) . . ?
C77 C76 C75 119.7(3) . . ?
N7 C64 C63 111.3(3) . . ?
N7 C64 H64A 109.4 . . ?
N7 C64 H64B 109.4 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
O13 C97 N19 124.2(3) . . ?
O13 C97 C98 120.7(3) . . ?
N19 C97 C98 115.0(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.3(4) . . ?
C58 C57 H57 119.9 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C28 C29 C32 120.3(4) . . ?
C28 C29 C30 119.4(4) . . ?
C30 C29 C32 120.0(4) . . ?
O16 C114 N22 122.2(3) . . ?
O16 C114 C112 121.1(3) . . ?
N22 C114 C112 116.7(3) . . ?
C116 C121 H121 120.2 . . ?
C120 C121 H121 120.2 . . ?
C120 C121 C116 119.6(4) . . ?
C60 C61 H61 119.9 . . ?
C56 C61 C60 120.2(3) . . ?
C56 C61 H61 119.9 . . ?
C118 C119 N21 109.6(4) . . ?
C118 C119 C120 119.3(4) . . ?
C118 C119 N21A 144.7(6) . . ?
C120 C119 N21 130.5(5) . . ?
C120 C119 N21A 96.1(5) . . ?
C121 C116 C115 120.5(3) . . ?
C117 C116 C115 121.2(4) . . ?
C117 C116 C121 118.0(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C51 C50 C49 121.2(4) . . ?
N13 C96 H96A 109.9 . . ?
N13 C96 H96B 109.9 . . ?
N13 C96 C93 109.1(3) . . ?
H96A C96 H96B 108.3 . . ?
C93 C96 H96A 109.9 . . ?
C93 C96 H96B 109.9 . . ?
C48 C49 C50 119.9(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
N23 C106 C105 112.6(3) . . ?
N23 C106 H10E 109.1 . . ?
N23 C106 H10F 109.1 . . ?
C105 C106 H10E 109.1 . . ?
C105 C106 H10F 109.1 . . ?
H10E C106 H10F 107.8 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.8(4) . . ?
C59 C58 H58 119.6 . . ?
C52 C51 C54 119.3(3) . . ?
C50 C51 C52 118.5(3) . . ?
C50 C51 C54 121.4(3) . . ?
C125 C126 H126 119.1 . . ?
C123 C126 C125 121.8(5) . . ?
C123 C126 H126 119.1 . . ?
C94 C93 C92 118.1(4) . . ?
C94 C93 C96 121.6(3) . . ?
C92 C93 C96 119.8(4) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 C92 120.2(4) . . ?
C90 C91 H91 119.9 . . ?
C21 C20 C25 118.7(4) . . ?
C21 C20 C19 120.5(3) . . ?
C25 C20 C19 120.4(4) . . ?
C118 C117 H117 119.3 . . ?
C116 C117 C118 121.4(4) . . ?
C116 C117 H117 119.3 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(4) . . ?
C16 C15 H15 120.4 . . ?
C121 C120 H120 119.4 . . ?
C119 C120 C121 121.3(4) . . ?
C119 C120 H120 119.4 . . ?
C69 C68 H68 119.8 . . ?
C69 C68 C67 120.4(3) . . ?
C67 C68 H68 119.8 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
O19 C132 H13H 109.5 . . ?
O19 C132 H13I 109.5 . . ?
O19 C132 H13J 109.5 . . ?
H13H C132 H13I 109.5 . . ?
H13H C132 H13J 109.5 . . ?
H13I C132 H13J 109.5 . . ?
C24 C23 N5 133.3(5) . . ?
C24 C23 N5A 97.5(6) . . ?
C22 C23 N5 107.3(5) . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 N5A 143.1(7) . . ?
O5 C33 N7 123.5(3) . . ?
O5 C33 C34 120.3(3) . . ?
N7 C33 C34 116.2(3) . . ?
C31 C30 C29 128.2(6) . . ?
C31 C30 H30 115.9 . . ?
C29 C30 H30 115.9 . . ?
C29 C30 H30A 110.7 . . ?
C29 C30 H30B 110.7 . . ?
C29 C30 C134 105.2(7) . . ?
H30A C30 H30B 108.8 . . ?
C134 C30 H30A 110.7 . . ?
C134 C30 H30B 110.7 . . ?
C17 C12 C11 122.4(3) . . ?
C17 C12 C13 119.4(3) . . ?
C13 C12 C11 118.2(4) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.8(4) . . ?
C86 C85 H85 119.6 . . ?
C111 C110 H110 119.6 . . ?
C109 C110 C111 120.9(3) . . ?
C109 C110 H110 119.6 . . ?
C17 C16 C18 118.2(3) . . ?
C17 C16 C15 119.9(4) . . ?
C15 C16 C18 121.9(3) . . ?
O18 C130 H13E 109.5 . . ?
O18 C130 H13F 109.5 . . ?
O18 C130 H13G 109.5 . . ?
H13E C130 H13F 109.5 . . ?
H13E C130 H13G 109.5 . . ?
H13F C130 H13G 109.5 . . ?
C66 C67 H67 120.1 . . ?
C68 C67 C66 119.8(3) . . ?
C68 C67 H67 120.1 . . ?
C28 C27 C26 122.2(10) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.2 . . ?
H13B C131 H13C 109.5 . . ?
H13B C131 H13D 109.5 . . ?
H13C C131 H13D 109.5 . . ?
O20 C131 H13B 109.5 . . ?
O20 C131 H13C 109.5 . . ?
O20 C131 H13D 109.5 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.0 . . ?
C45 C44 H44 120.6 . . ?
C43 C44 C45 118.8(3) . . ?
C43 C44 H44 120.6 . . ?
C60 C59 C58 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C131 O20 H20 109.5 . . ?
C131 O20A H20A 109.5 . . ?
N20A N21A C119 101.2(10) . . ?
N21A N20A C122 93.7(9) . . ?
C127 C122 N20 130.6(6) . . ?
C127 C122 N20A 86.6(6) . . ?
C123 C122 N20 109.0(6) . . ?
C123 C122 N20A 153.6(6) . . ?
C123 C122 C127 119.8(5) . . ?
C124 C127 C122 120.0(5) . . ?
C124 C127 H127 120.0 . . ?
C122 C127 H127 120.0 . . ?
C126 C123 H123 119.6 . . ?
C122 C123 C126 120.7(5) . . ?
C122 C123 H123 119.6 . . ?
N6A N5A C23 102.7(10) . . ?
N5A N6A C133 115.3(12) . . ?
C28 C27A H27A 129.2 . . ?
C28 C27A C133 101.6(17) . . ?
C133 C27A H27A 129.2 . . ?
C27A C133 N6A 113.0(11) . . ?
C134 C133 N6A 120.9(17) . . ?
C134 C133 C27A 126.1(13) . . ?
C30 C134 H134 116.9 . . ?
C133 C134 C30 126.1(12) . . ?
C133 C134 H134 116.9 . . ?

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
O9 C65 C66 C71 115.7(4) . . . . ?
O9 C65 C66 C67 -55.5(5) . . . . ?
O6 C40 C38 C39 52.6(5) . . . . ?
O6 C40 C38 C37 -122.7(4) . . . . ?
O11 C75 C76 C81 -157.7(3) . . . . ?
O11 C75 C76 C77 20.4(5) . . . . ?
O15 C107 C108 C113 155.1(3) . . . . ?
O15 C107 C108 C109 -25.5(5) . . . . ?
O4 C18 C16 C17 -50.0(5) . . . . ?
O4 C18 C16 C15 129.5(4) . . . . ?
O3 C11 C12 C17 159.2(4) . . . . ?
O3 C11 C12 C13 -19.0(6) . . . . ?
N21 N20 C122 C127 -23.1(7) . . . . ?
N21 N20 C122 C123 166.0(5) . . . . ?
N21 C119 C120 C121 -166.3(5) . . . . ?
N14 N15 C87 C86 -174.1(3) . . . . ?
N14 N15 C87 C88 -0.2(5) . . . . ?
N14 C90 C95 C94 171.0(4) . . . . ?
N14 C90 C91 C92 -171.0(4) . . . . ?
N5 N6 C26 C31 164.3(6) . . . . ?
N5 N6 C26 C27 -20.7(10) . . . . ?
N19 C128 C125 C124 -79.3(4) . . . . ?
N19 C128 C125 C126 94.6(4) . . . . ?
N17 C75 C76 C81 20.7(5) . . . . ?
N17 C75 C76 C77 -161.3(3) . . . . ?
N3 C10 C9 N2 137.5(3) . . . . ?
N3 C11 C12 C17 -21.0(6) . . . . ?
N3 C11 C12 C13 160.8(4) . . . . ?
N4 C18 C16 C17 126.9(4) . . . . ?
N4 C18 C16 C15 -53.6(5) . . . . ?
N4 C19 C20 C21 90.2(4) . . . . ?
N4 C19 C20 C25 -83.0(4) . . . . ?
N8 C40 C38 C39 -127.7(3) . . . . ?
N8 C40 C38 C37 57.0(5) . . . . ?
N1 C32 C29 C28 -80.6(5) . . . . ?
N1 C32 C29 C30 93.1(4) . . . . ?
N24 C105 C106 N23 142.1(3) . . . . ?
N18 C73 C74 N17 -141.8(3) . . . . ?
N15 N14 C90 C95 -176.9(3) . . . . ?
N15 N14 C90 C91 -3.5(5) . . . . ?
N15 C87 C88 C89 -169.7(3) . . . . ?
N10 N9 C45 C46 -177.9(3) . . . . ?
N10 N9 C45 C44 -3.6(5) . . . . ?
N10 C48 C53 C52 -168.4(4) . . . . ?
N10 C48 C49 C50 168.7(4) . . . . ?
N22 C115 C116 C121 -83.6(4) . . . . ?
N22 C115 C116 C117 89.7(4) . . . . ?
N12 C63 C64 N7 141.6(3) . . . . ?
N13 C65 C66 C71 -62.7(4) . . . . ?
N13 C65 C66 C67 126.1(4) . . . . ?
N13 C96 C93 C94 87.0(4) . . . . ?
N13 C96 C93 C92 -84.1(4) . . . . ?
N9 N10 C48 C53 -5.3(5) . . . . ?
N9 N10 C48 C49 -177.5(4) . . . . ?
N9 C45 C46 C47 172.6(3) . . . . ?
N9 C45 C44 C43 -170.9(3) . . . . ?
N11 C54 C51 C52 -78.1(4) . . . . ?
N11 C54 C51 C50 91.6(4) . . . . ?
N20 N21 C119 C118 175.6(4) . . . . ?
N20 N21 C119 C120 -13.8(8) . . . . ?
N20 C122 C127 C124 -167.3(5) . . . . ?
N20 C122 C123 C126 170.4(4) . . . . ?
N23 C107 C108 C113 -26.4(5) . . . . ?
N23 C107 C108 C109 153.0(3) . . . . ?
N6 N5 C23 C24 -5.6(9) . . . . ?
N6 N5 C23 C22 -179.2(5) . . . . ?
N6 C26 C27 C28 -169.6(6) . . . . ?
C40 N8 C41 C42 -68.4(4) . . . . ?
C40 C38 C39 C34 -175.4(3) . . . . ?
C40 C38 C37 C36 173.7(3) . . . . ?
C32 N1 C1 O1 13.1(5) . . . . ?
C32 N1 C1 C2 -162.0(3) . . . . ?
C32 C29 C30 C31 -166.9(5) . . . . ?
C32 C29 C30 C134 -174.0(5) . . . . ?
C63 N12 C62 O8 -1.4(6) . . . . ?
C63 N12 C62 C60 178.2(3) . . . . ?
C124 C125 C126 C123 3.1(6) . . . . ?
C48 N10 N9 C45 170.0(3) . . . . ?
C62 N12 C63 C64 -86.6(4) . . . . ?
C62 C60 C61 C56 174.2(3) . . . . ?
C62 C60 C59 C58 -175.4(4) . . . . ?
C84 C89 C88 C87 -0.4(5) . . . . ?
C21 C22 C23 N5 170.6(5) . . . . ?
C21 C22 C23 C24 -4.1(7) . . . . ?
C21 C22 C23 N5A 167.9(8) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C65 N13 C96 C93 -88.4(4) . . . . ?
C65 C66 C71 C70 -169.1(3) . . . . ?
C65 C66 C67 C68 171.8(3) . . . . ?
C56 C57 C58 C59 -1.5(6) . . . . ?
C113 C112 C114 O16 -41.6(5) . . . . ?
C113 C112 C114 N22 135.8(3) . . . . ?
C107 N23 C106 C105 64.1(4) . . . . ?
C86 C87 C88 C89 3.9(5) . . . . ?
C10 N3 C11 O3 0.3(6) . . . . ?
C10 N3 C11 C12 -179.4(3) . . . . ?
C69 C70 C71 C66 -2.8(5) . . . . ?
C69 C70 C72 O12 162.3(4) . . . . ?
C69 C70 C72 N18 -15.9(5) . . . . ?
C69 C68 C67 C66 -2.8(6) . . . . ?
C99 C98 C103 C102 -1.0(5) . . . . ?
C99 C98 C97 O13 55.9(5) . . . . ?
C99 C98 C97 N19 -126.7(4) . . . . ?
C99 C100 C101 C102 0.9(6) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C9 N2 C8 O2 7.1(6) . . . . ?
C9 N2 C8 C6 -172.1(3) . . . . ?
C111 C112 C114 O16 138.8(4) . . . . ?
C111 C112 C114 N22 -43.9(5) . . . . ?
C87 C86 C85 C84 -0.4(5) . . . . ?
C75 N17 C74 C73 -82.5(4) . . . . ?
C3 C2 C1 O1 65.7(5) . . . . ?
C3 C2 C1 N1 -119.2(4) . . . . ?
C3 C2 C7 C6 -1.1(5) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C108 C113 C112 C111 2.6(5) . . . . ?
C108 C113 C112 C114 -177.1(3) . . . . ?
C108 C109 C110 C111 1.5(5) . . . . ?
C79 C80 C82 O10 -131.6(4) . . . . ?
C79 C80 C82 N16 49.2(5) . . . . ?
C81 C80 C82 O10 44.7(5) . . . . ?
C81 C80 C82 N16 -134.5(3) . . . . ?
C128 N19 C97 O13 16.1(6) . . . . ?
C128 N19 C97 C98 -161.3(3) . . . . ?
C128 C125 C126 C123 -171.0(4) . . . . ?
C8 N2 C9 C10 -80.5(5) . . . . ?
C8 C6 C7 C2 -175.5(3) . . . . ?
C8 C6 C5 C4 176.3(3) . . . . ?
C89 C84 C83 N16 -68.3(4) . . . . ?
C89 C84 C85 C86 3.8(5) . . . . ?
C1 N1 C32 C29 100.2(4) . . . . ?
C1 C2 C3 C4 -175.1(3) . . . . ?
C1 C2 C7 C6 173.9(3) . . . . ?
C45 C46 C47 C42 -1.7(6) . . . . ?
C83 N16 C82 O10 -4.7(5) . . . . ?
C83 N16 C82 C80 174.4(3) . . . . ?
C83 C84 C89 C88 170.7(3) . . . . ?
C83 C84 C85 C86 -170.2(3) . . . . ?
C73 N18 C72 O12 -9.3(6) . . . . ?
C73 N18 C72 C70 168.9(3) . . . . ?
C112 C113 C108 C107 177.2(3) . . . . ?
C112 C113 C108 C109 -2.1(5) . . . . ?
C112 C111 C110 C109 -1.1(5) . . . . ?
C53 C48 C49 C50 -3.8(6) . . . . ?
C53 C52 C51 C54 166.3(4) . . . . ?
C53 C52 C51 C50 -3.7(6) . . . . ?
C70 C69 C68 C67 2.2(6) . . . . ?
C11 N3 C10 C9 65.3(5) . . . . ?
C98 C99 C100 C101 0.4(6) . . . . ?
C14 C13 C12 C17 0.5(6) . . . . ?
C14 C13 C12 C11 178.7(4) . . . . ?
C14 C15 C16 C17 -1.5(6) . . . . ?
C14 C15 C16 C18 179.0(4) . . . . ?
C103 C102 C101 C100 -2.2(5) . . . . ?
C103 C102 C104 O14 16.2(5) . . . . ?
C103 C102 C104 N24 -164.9(3) . . . . ?
C103 C98 C97 O13 -120.3(4) . . . . ?
C103 C98 C97 N19 57.2(5) . . . . ?
C80 C79 C78 C77 1.0(6) . . . . ?
C80 C81 C76 C75 179.3(3) . . . . ?
C80 C81 C76 C77 1.2(5) . . . . ?
C7 C6 C8 O2 18.4(5) . . . . ?
C7 C6 C8 N2 -162.5(3) . . . . ?
C7 C6 C5 C4 -0.3(5) . . . . ?
C7 C2 C3 C4 -0.3(5) . . . . ?
C7 C2 C1 O1 -109.2(4) . . . . ?
C7 C2 C1 N1 66.0(4) . . . . ?
C118 C119 C120 C121 3.6(6) . . . . ?
C118 C119 N21A N20A -23.4(12) . . . . ?
C25 C24 C23 N5 -169.5(5) . . . . ?
C25 C24 C23 C22 3.5(7) . . . . ?
C25 C24 C23 N5A -171.7(5) . . . . ?
C18 N4 C19 C20 79.2(4) . . . . ?
C46 C45 C44 C43 3.1(5) . . . . ?
C90 N14 N15 C87 171.5(3) . . . . ?
C39 C38 C37 C36 -1.5(5) . . . . ?
C39 C34 C35 C36 -2.2(5) . . . . ?
C39 C34 C33 O5 -160.4(3) . . . . ?
C39 C34 C33 N7 19.8(5) . . . . ?
C5 C6 C8 O2 -158.3(4) . . . . ?
C5 C6 C8 N2 20.9(5) . . . . ?
C5 C6 C7 C2 1.4(5) . . . . ?
C71 C70 C72 O12 -10.7(5) . . . . ?
C71 C70 C72 N18 171.0(3) . . . . ?
C71 C66 C67 C68 0.7(5) . . . . ?
C105 N24 C104 O14 0.7(6) . . . . ?
C105 N24 C104 C102 -178.1(3) . . . . ?
C55 N11 C54 C51 -84.0(4) . . . . ?
C55 C56 C57 C58 173.7(3) . . . . ?
C55 C56 C61 C60 -172.1(3) . . . . ?
C100 C99 C98 C103 -0.3(6) . . . . ?
C100 C99 C98 C97 -176.4(3) . . . . ?
C54 N11 C55 O7 -16.6(5) . . . . ?
C54 N11 C55 C56 161.4(3) . . . . ?
C72 N18 C73 C74 76.2(4) . . . . ?
C72 C70 C71 C66 170.6(3) . . . . ?
C35 C34 C39 C38 1.8(5) . . . . ?
C35 C34 C33 O5 20.0(5) . . . . ?
C35 C34 C33 N7 -159.8(3) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C125 C124 C127 C122 -0.9(6) . . . . ?
C125 C126 C123 C122 -1.3(7) . . . . ?
C41 N8 C40 O6 -2.1(5) . . . . ?
C41 N8 C40 C38 178.2(3) . . . . ?
C41 C42 C47 C46 -174.7(3) . . . . ?
C41 C42 C43 C44 175.8(3) . . . . ?
C101 C102 C103 C98 2.3(5) . . . . ?
C101 C102 C104 O14 -162.7(4) . . . . ?
C101 C102 C104 N24 16.2(5) . . . . ?
C104 N24 C105 C106 -79.4(4) . . . . ?
C104 C102 C103 C98 -176.7(3) . . . . ?
C104 C102 C101 C100 176.7(4) . . . . ?
C19 N4 C18 O4 8.3(6) . . . . ?
C19 N4 C18 C16 -168.5(3) . . . . ?
C28 C29 C30 C31 6.8(8) . . . . ?
C28 C29 C30 C134 -0.2(7) . . . . ?
C28 C27A C133 N6A -174.7(9) . . . . ?
C28 C27A C133 C134 7.8(17) . . . . ?
C82 N16 C83 C84 -73.0(4) . . . . ?
C24 C25 C20 C21 -4.3(6) . . . . ?
C24 C25 C20 C19 169.1(4) . . . . ?
C24 C23 N5A N6A 164.9(7) . . . . ?
C78 C79 C80 C81 -1.8(5) . . . . ?
C78 C79 C80 C82 174.4(3) . . . . ?
C78 C77 C76 C75 179.9(3) . . . . ?
C78 C77 C76 C81 -2.0(5) . . . . ?
C74 N17 C75 O11 -3.9(6) . . . . ?
C74 N17 C75 C76 177.7(3) . . . . ?
C31 C26 C27 C28 5.0(11) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C26 C31 C30 C29 -3.8(9) . . . . ?
C115 N22 C114 O16 8.3(5) . . . . ?
C115 N22 C114 C112 -169.0(3) . . . . ?
C115 C116 C117 C118 -168.4(4) . . . . ?
C95 C94 C93 C92 2.0(6) . . . . ?
C95 C94 C93 C96 -169.3(4) . . . . ?
C95 C90 C91 C92 2.2(6) . . . . ?
C76 C81 C80 C79 0.7(5) . . . . ?
C76 C81 C80 C82 -175.7(3) . . . . ?
C76 C77 C78 C79 0.9(6) . . . . ?
C64 N7 C33 O5 -3.6(5) . . . . ?
C64 N7 C33 C34 176.2(3) . . . . ?
C97 N19 C128 C125 115.1(4) . . . . ?
C97 C98 C103 C102 175.2(3) . . . . ?
C57 C56 C55 O7 -55.6(5) . . . . ?
C57 C56 C55 N11 126.3(4) . . . . ?
C57 C56 C61 C60 1.5(5) . . . . ?
C57 C58 C59 C60 1.2(6) . . . . ?
C47 C42 C41 N8 107.9(4) . . . . ?
C47 C42 C43 C44 -3.1(5) . . . . ?
C29 C28 C27 C26 -2.0(9) . . . . ?
C29 C28 C27A C133 -4.0(18) . . . . ?
C29 C30 C134 C133 4.5(13) . . . . ?
C114 N22 C115 C116 78.2(4) . . . . ?
C121 C116 C117 C118 5.0(6) . . . . ?
C61 C60 C62 O8 -25.6(5) . . . . ?
C61 C60 C62 N12 154.7(3) . . . . ?
C61 C60 C59 C58 0.4(5) . . . . ?
C61 C56 C55 O7 118.0(4) . . . . ?
C61 C56 C55 N11 -60.1(4) . . . . ?
C61 C56 C57 C58 0.1(5) . . . . ?
C119 N21 N20 C122 167.8(4) . . . . ?
C119 C118 C117 C116 -0.6(7) . . . . ?
C119 N21A N20A C122 -176.9(5) . . . . ?
C116 C121 C120 C119 1.0(6) . . . . ?
C96 N13 C65 O9 -14.9(5) . . . . ?
C96 N13 C65 C66 163.5(3) . . . . ?
C49 C48 C53 C52 3.5(6) . . . . ?
C49 C50 C51 C52 3.4(6) . . . . ?
C49 C50 C51 C54 -166.3(4) . . . . ?
C106 N23 C107 O15 2.9(5) . . . . ?
C106 N23 C107 C108 -175.6(3) . . . . ?
C51 C52 C53 C48 0.2(6) . . . . ?
C51 C50 C49 C48 0.2(7) . . . . ?
C93 C94 C95 C90 0.6(6) . . . . ?
C93 C92 C91 C90 0.4(6) . . . . ?
C91 C92 C93 C94 -2.5(6) . . . . ?
C91 C92 C93 C96 168.9(4) . . . . ?
C91 C90 C95 C94 -2.8(6) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C20 C25 C24 C23 0.7(7) . . . . ?
C117 C118 C119 N21 168.0(4) . . . . ?
C117 C118 C119 C120 -3.8(6) . . . . ?
C117 C118 C119 N21A 174.3(8) . . . . ?
C15 C14 C13 C12 1.2(7) . . . . ?
C120 C121 C116 C115 168.3(4) . . . . ?
C120 C121 C116 C117 -5.2(6) . . . . ?
C120 C119 N21A N20A 155.0(7) . . . . ?
C68 C69 C70 C71 0.7(5) . . . . ?
C68 C69 C70 C72 -172.3(4) . . . . ?
C22 C21 C20 C25 3.8(6) . . . . ?
C22 C21 C20 C19 -169.6(4) . . . . ?
C22 C23 N5A N6A -8.0(13) . . . . ?
C23 N5 N6 C26 169.6(5) . . . . ?
C23 N5A N6A C133 -175.2(8) . . . . ?
C33 N7 C64 C63 121.5(4) . . . . ?
C33 C34 C39 C38 -177.8(3) . . . . ?
C33 C34 C35 C36 177.4(3) . . . . ?
C30 C31 C26 N6 173.1(6) . . . . ?
C30 C31 C26 C27 -2.0(10) . . . . ?
C12 C17 C16 C18 -177.3(3) . . . . ?
C12 C17 C16 C15 3.2(6) . . . . ?
C85 C84 C89 C88 -3.4(5) . . . . ?
C85 C84 C83 N16 105.6(4) . . . . ?
C85 C86 C87 N15 170.8(3) . . . . ?
C85 C86 C87 C88 -3.5(5) . . . . ?
C110 C111 C112 C113 -1.0(5) . . . . ?
C110 C111 C112 C114 178.7(3) . . . . ?
C110 C109 C108 C113 0.1(5) . . . . ?
C110 C109 C108 C107 -179.3(3) . . . . ?
C16 C17 C12 C11 179.2(4) . . . . ?
C16 C17 C12 C13 -2.7(6) . . . . ?
C67 C66 C71 C70 2.1(5) . . . . ?
C27 C28 C29 C32 170.5(4) . . . . ?
C27 C28 C29 C30 -3.3(6) . . . . ?
C43 C42 C41 N8 -71.0(4) . . . . ?
C43 C42 C47 C46 4.3(5) . . . . ?
C37 C38 C39 C34 0.0(5) . . . . ?
C37 C36 C35 C34 0.7(6) . . . . ?
C44 C45 C46 C47 -2.0(5) . . . . ?
C59 C60 C62 O8 150.2(4) . . . . ?
C59 C60 C62 N12 -29.4(5) . . . . ?
C59 C60 C61 C56 -1.8(5) . . . . ?
N21A C119 C120 C121 -175.3(5) . . . . ?
N21A N20A C122 C127 166.0(7) . . . . ?
N21A N20A C122 C123 -16.3(14) . . . . ?
N20A C122 C127 C124 -178.4(5) . . . . ?
N20A C122 C123 C126 -179.0(9) . . . . ?
C127 C124 C125 C128 172.0(3) . . . . ?
C127 C124 C125 C126 -1.9(5) . . . . ?
C127 C122 C123 C126 -1.7(7) . . . . ?
C123 C122 C127 C124 2.8(7) . . . . ?
N5A N6A C133 C27A 162.3(11) . . . . ?
N5A N6A C133 C134 -20.0(15) . . . . ?
N6A C133 C134 C30 173.1(9) . . . . ?
C27A C28 C29 C32 174.3(12) . . . . ?
C27A C28 C29 C30 0.6(14) . . . . ?
C27A C133 C134 C30 -9.5(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
