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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xprep
_audit_block_doi                 10.5517/ccdc.csd.cc1ljv32
_database_code_depnum_ccdc_archive 'CCDC 1475944'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1126/sciadv.1501491 2016
_audit_update_record             
;
2016-04-22 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2015-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '0.03(C81 H68 N4 O8)'
_chemical_formula_sum            'C2.531 H2.125 N0.125 O0.25'
_chemical_formula_weight         38.30
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_measurement_temperature    140
_cell_length_a                   13.6605(17)
_cell_length_b                   14.7195(18)
_cell_length_c                   17.277(2)
_cell_angle_alpha                86.231(5)
_cell_angle_beta                 68.978(5)
_cell_angle_gamma                80.007(5)
_cell_volume                     3193.6(7)
_cell_formula_units_Z            64
_cell_measurement_reflns_used    9123
_cell_measurement_theta_max      66.70
_cell_measurement_theta_min      2.74
_exptl_crystal_description       sheet-shape
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.2743
_exptl_crystal_F_000             1296.0226
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            114815
_diffrn_reflns_theta_full        66.7982
_diffrn_reflns_theta_max         66.80
_diffrn_reflns_theta_min         2.74
_diffrn_ambient_temperature      143.99
_diffrn_measured_fraction_theta_full 0.9839
_diffrn_measured_fraction_theta_max 0.9839
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                10300
_reflns_number_total             11165
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.7948
_refine_diff_density_min         -0.3445
_refine_diff_density_rms         0.0515
_refine_ls_d_res_high            0.8387
_refine_ls_d_res_low             16.1272
_refine_ls_goodness_of_fit_ref   1.0467
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.0467
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+1.6319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1079
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C54(H54), C79(H79), C25(H25), C37(H37), C32(H32), C15(H15),
 C87(H87), C81(H81), C85(H85), C73(H73), C19(H19), C42(H42), C27(H27), C47(H47),
  C58(H58), C12(H12), C44(H44), C38(H38), C21(H21), C70(H70), C69(H69),
 C66(H66), C46(H46), C65(H65), C83(H83), C84(H84), C64(H64), C78(H78), C62(H62),
  C59(H59), C31(H31), C60(H60), C56(H56), C80(H80), C52(H52), C49(H49),
 C45(H45), C72(H72), C43(H43), C86(H86), C53(H53), C63(H63), C82(H82)
2.b Idealised Me refined as rotating group:
 C71(H71a,H71b,H71c), C77(H77a,H77b,H77c), C88(H88a,H88b,H88c), C89(H89a,H89b,
 H89c), C90(H90a,H90b,H90c), C91(H91a,H91b,H91c), C92(H92a,H92b,H92c), C93(H93a,
 H93b,H93c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
O1 O 0.95446(9) 0.09082(7) 0.40817(7) 0.0299(2) Uani 1.000000 .
O2 O 0.42982(10) -0.99593(8) 0.81579(7) 0.0404(3) Uani 1.000000 .
O3 O 1.38045(9) -1.06459(8) 0.07785(7) 0.0360(3) Uani 1.000000 .
O4 O 0.95158(9) -0.10236(7) 0.17455(7) 0.0334(3) Uani 1.000000 .
N5 N 0.71498(10) -0.36596(9) 0.15037(8) 0.0283(3) Uani 1.000000 .
C6 C 0.62259(11) -0.58433(9) 0.44146(8) 0.0208(3) Uani 1.000000 .
N7 N 0.77846(10) -0.23126(8) 0.51162(8) 0.0287(3) Uani 1.000000 .
O8 O 0.72616(10) -0.79120(8) 0.04246(8) 0.0425(3) Uani 1.000000 .
O9 O 0.33519(9) -0.19205(9) 0.65863(8) 0.0414(3) Uani 1.000000 .
N10 N 0.66086(11) -0.71806(9) 0.65388(8) 0.0336(3) Uani 1.000000 .
N11 N 1.02032(10) -0.79564(9) 0.19933(8) 0.0299(3) Uani 1.000000 .
C12 C 0.55965(11) -0.50785(10) 0.32306(9) 0.0243(3) Uani 1.000000 .
C13 C 0.71586(11) -0.58574(9) 0.45810(8) 0.0198(3) Uani 1.000000 .
C14 C 0.72997(11) -0.50346(9) 0.33320(8) 0.0201(3) Uani 1.000000 .
C15 C 0.78064(11) -0.37922(9) 0.45378(9) 0.0224(3) Uani 1.000000 .
C16 C 0.83723(11) -0.46257(9) 0.41805(8) 0.0198(3) Uani 1.000000 .
C17 C 0.89709(11) -0.60230(9) 0.34466(8) 0.0208(3) Uani 1.000000 .
C18 C 0.83377(11) -0.31784(9) 0.47541(9) 0.0241(3) Uani 1.000000 .
C19 C 0.73024(11) -0.62892(9) 0.52757(9) 0.0225(3) Uani 1.000000 .
C20 C 1.11502(12) -0.86151(10) 0.16760(9) 0.0255(3) Uani 1.000000 .
C21 C 0.90753(11) -0.67696(9) 0.29679(9) 0.0237(3) Uani 1.000000 .
C22 C 0.79465(11) -0.53721(9) 0.38847(8) 0.0194(3) Uani 1.000000 .
O23 O 0.91686(11) -0.63501(10) 0.82033(8) 0.0510(3) Uani 1.000000 .
C24 C 0.94642(11) -0.48662(9) 0.40143(8) 0.0211(3) Uani 1.000000 .
C25 C 0.85032(12) -0.00114(10) 0.52039(9) 0.0276(3) Uani 1.000000 .
C26 C 0.93056(12) -0.05540(10) 0.37986(9) 0.0283(3) Uani 1.000000 .
C27 C 0.54206(11) -0.62749(10) 0.49657(9) 0.0240(3) Uani 1.000000 .
C28 C 0.98405(11) -0.57478(9) 0.35626(9) 0.0221(3) Uani 1.000000 .
C29 C 0.68690(12) -0.42471(9) 0.22095(9) 0.0242(3) Uani 1.000000 .
C30 C 0.91122(12) 0.01276(10) 0.43828(9) 0.0256(3) Uani 1.000000 .
C31 C 0.73804(12) -0.23551(10) 0.21909(9) 0.0278(3) Uani 1.000000 .
C32 C 0.99900(11) -0.42574(10) 0.42381(9) 0.0248(3) Uani 1.000000 .
C33 C 1.00921(12) -0.72590(10) 0.25522(9) 0.0256(3) Uani 1.000000 .
C34 C 0.82673(12) -0.15035(10) 0.48583(9) 0.0261(3) Uani 1.000000 .
C35 C 0.77523(12) -0.29630(10) 0.15258(9) 0.0254(3) Uani 1.000000 .
O36 O 0.58561(12) -0.39767(10) -0.11788(8) 0.0531(4) Uani 1.000000 .
C37 C 0.94264(12) -0.34274(10) 0.46099(9) 0.0261(3) Uani 1.000000 .
C38 C 1.09629(12) -0.70198(10) 0.26967(10) 0.0286(3) Uani 1.000000 .
C39 C 0.63105(11) -0.53298(9) 0.36438(8) 0.0211(3) Uani 1.000000 .
C40 C 0.60172(12) -0.78965(10) 0.69301(9) 0.0286(3) Uani 1.000000 .
C41 C 0.89608(12) -0.16603(10) 0.16237(9) 0.0269(3) Uani 1.000000 .
C42 C 0.55551(12) -0.67146(10) 0.56597(9) 0.0259(3) Uani 1.000000 .
C43 C 1.15783(13) -0.91604(11) 0.22061(10) 0.0296(3) Uani 1.000000 .
C44 C 1.08378(12) -0.62773(10) 0.32045(10) 0.0273(3) Uani 1.000000 .
C45 C 1.25260(12) -0.94215(10) 0.05000(9) 0.0271(3) Uani 1.000000 .
C46 C 0.54664(13) -0.78772(11) 0.77828(9) 0.0299(3) Uani 1.000000 .
C47 C 0.75916(11) -0.45098(9) 0.26198(9) 0.0227(3) Uani 1.000000 .
C48 C 0.68466(12) -0.37317(10) 0.08139(9) 0.0259(3) Uani 1.000000 .
C49 C 1.16372(12) -0.87509(10) 0.08278(9) 0.0271(3) Uani 1.000000 .
C50 C 0.64906(12) -0.67294(10) 0.58265(9) 0.0248(3) Uani 1.000000 .
C51 C 1.29455(12) -0.99564(10) 0.10311(10) 0.0274(3) Uani 1.000000 .
C52 C 0.68359(12) -0.29933(11) 0.02688(9) 0.0293(3) Uani 1.000000 .
C53 C 0.83241(13) -0.86761(11) 0.11460(10) 0.0332(4) Uani 1.000000 .
C54 C 0.88799(12) -0.13589(10) 0.40357(9) 0.0284(3) Uani 1.000000 .
C55 C 0.79763(12) -0.78572(11) 0.08059(10) 0.0312(3) Uani 1.000000 .
C56 C 0.62332(14) -0.45941(12) -0.00177(11) 0.0364(4) Uani 1.000000 .
C57 C 0.94423(12) -0.79052(10) 0.15925(9) 0.0274(3) Uani 1.000000 .
C58 C 0.58730(12) -0.45339(10) 0.25233(9) 0.0256(3) Uani 1.000000 .
C59 C 0.79807(12) -0.17122(10) 0.22433(9) 0.0292(3) Uani 1.000000 .
C60 C 0.65608(13) -0.45454(11) 0.06442(10) 0.0316(3) Uani 1.000000 .
C61 C 0.72813(12) -0.69163(11) 0.69257(9) 0.0290(3) Uani 1.000000 .
C62 C 0.93230(12) -0.22426(10) 0.09463(9) 0.0288(3) Uani 1.000000 .
C63 C 0.83557(12) -0.70571(11) 0.08639(10) 0.0305(3) Uani 1.000000 .
C64 C 0.71379(12) -0.60333(11) 0.72176(10) 0.0314(3) Uani 1.000000 .
C65 C 0.80712(14) -0.75811(12) 0.70563(10) 0.0368(4) Uani 1.000000 .
C66 C 0.49062(12) -0.85760(11) 0.81662(9) 0.0298(3) Uani 1.000000 .
C67 C 0.62087(13) -0.38454(12) -0.05459(10) 0.0362(4) Uani 1.000000 .
C68 C 0.66491(12) -0.21778(10) 0.54710(10) 0.0284(3) Uani 1.000000 .
C69 C 0.54128(14) -0.93295(11) 0.68609(10) 0.0335(4) Uani 1.000000 .
C70 C 0.59888(13) -0.86286(11) 0.64773(10) 0.0329(3) Uani 1.000000 .
C71 C 0.92991(13) 0.16497(10) 0.46492(10) 0.0319(3) Uani 1.000000 .
C72 C 1.24731(12) -0.98196(11) 0.18852(10) 0.0310(3) Uani 1.000000 .
C73 C 0.60186(13) -0.15260(11) 0.51675(11) 0.0348(4) Uani 1.000000 .
C74 C 0.85289(13) -0.64767(13) 0.77770(10) 0.0363(4) Uani 1.000000 .
C75 C 0.44362(13) -0.19660(11) 0.61835(10) 0.0337(4) Uani 1.000000 .
C76 C 0.48776(13) -0.93026(10) 0.77099(10) 0.0302(3) Uani 1.000000 .
C77 C 1.42955(13) -1.08188(12) -0.00893(11) 0.0384(4) Uani 1.000000 .
C78 C 0.87221(12) -0.28977(10) 0.09065(9) 0.0284(3) Uani 1.000000 .
C79 C 0.80887(12) -0.08271(10) 0.54392(10) 0.0285(3) Uani 1.000000 .
C80 C 0.65304(13) -0.30493(11) -0.04107(9) 0.0337(4) Uani 1.000000 .
C81 C 0.50540(13) -0.26216(12) 0.64918(10) 0.0349(4) Uani 1.000000 .
C82 C 0.90971(12) -0.70912(10) 0.12482(9) 0.0289(3) Uani 1.000000 .
C83 C 0.86844(14) -0.73626(13) 0.74776(11) 0.0403(4) Uani 1.000000 .
C84 C 0.77565(13) -0.58041(12) 0.76449(10) 0.0343(4) Uani 1.000000 .
C85 C 0.48986(14) -0.14140(11) 0.55321(11) 0.0367(4) Uani 1.000000 .
C86 C 0.90370(12) -0.86962(10) 0.15439(10) 0.0306(3) Uani 1.000000 .
C87 C 0.61489(13) -0.27220(11) 0.61412(10) 0.0326(3) Uani 1.000000 .
C88 C 1.05184(14) -0.09474(12) 0.11130(11) 0.0386(4) Uani 1.000000 .
C89 C 0.90882(17) -0.54508(15) 0.84940(12) 0.0500(5) Uani 1.000000 .
C90 C 0.69409(17) -0.71050(14) 0.00171(13) 0.0497(5) Uani 1.000000 .
C91 C 0.43250(18) -1.07439(13) 0.77169(13) 0.0512(5) Uani 1.000000 .
C92 C 0.26851(15) -0.13134(15) 0.62584(13) 0.0512(5) Uani 1.000000 .
C93 C 0.57797(19) -0.32241(19) -0.17077(13) 0.0650(6) Uani 1.000000 .
H26 H 0.97306(12) -0.04654(10) 0.32364(9) 0.0339(4) Uiso 1.000000 R
H54 H 0.90073(12) -0.18168(10) 0.36332(9) 0.0341(4) Uiso 1.000000 R
H79 H 0.76787(12) -0.09228(10) 0.60038(10) 0.0342(4) Uiso 1.000000 R
H25 H 0.83691(12) 0.04496(10) 0.56052(9) 0.0331(4) Uiso 1.000000 R
H37 H 0.97855(12) -0.30183(10) 0.47706(9) 0.0313(4) Uiso 1.000000 R
H32 H 1.07301(11) -0.44097(10) 0.41366(9) 0.0297(4) Uiso 1.000000 R
H15 H 0.70675(11) -0.36395(9) 0.46347(9) 0.0269(3) Uiso 1.000000 R
H87 H 0.65698(13) -0.31705(11) 0.63609(10) 0.0391(4) Uiso 1.000000 R
H81 H 0.47285(13) -0.30032(12) 0.69435(10) 0.0419(4) Uiso 1.000000 R
H85 H 0.44693(14) -0.09580(11) 0.53262(11) 0.0440(5) Uiso 1.000000 R
H73 H 0.63402(13) -0.11498(11) 0.47098(11) 0.0418(4) Uiso 1.000000 R
H19 H 0.79403(11) -0.62880(9) 0.53784(9) 0.0270(3) Uiso 1.000000 R
H42 H 0.50041(12) -0.70128(10) 0.60315(9) 0.0311(4) Uiso 1.000000 R
H27 H 0.47797(11) -0.62673(10) 0.48650(9) 0.0288(4) Uiso 1.000000 R
H47 H 0.82740(11) -0.43288(9) 0.24102(9) 0.0272(3) Uiso 1.000000 R
H58 H 0.53801(12) -0.43528(10) 0.22476(9) 0.0307(4) Uiso 1.000000 R
H12 H 0.49242(11) -0.52786(10) 0.34317(9) 0.0291(4) Uiso 1.000000 R
H44 H 1.14328(12) -0.61334(10) 0.33056(10) 0.0328(4) Uiso 1.000000 R
H38 H 1.16491(12) -0.73696(10) 0.24445(10) 0.0344(4) Uiso 1.000000 R
H21 H 0.84659(11) -0.69518(9) 0.29194(9) 0.0284(4) Uiso 1.000000 R
H70 H 0.63681(13) -0.86526(11) 0.58963(10) 0.0395(4) Uiso 1.000000 R
H69 H 0.53876(14) -0.98215(11) 0.65428(10) 0.0402(4) Uiso 1.000000 R
H66 H 0.45368(12) -0.85583(11) 0.87486(9) 0.0357(4) Uiso 1.000000 R
H46 H 0.54767(13) -0.73799(11) 0.81021(9) 0.0359(4) Uiso 1.000000 R
H65 H 0.81864(14) -0.81891(12) 0.68526(10) 0.0441(4) Uiso 1.000000 R
H83 H 0.92175(14) -0.78213(13) 0.75640(11) 0.0484(5) Uiso 1.000000 R
H84 H 0.76496(13) -0.51945(12) 0.78429(10) 0.0412(4) Uiso 1.000000 R
H64 H 0.66092(12) -0.55737(11) 0.71261(10) 0.0376(4) Uiso 1.000000 R
H78 H 0.89797(12) -0.33067(10) 0.04482(9) 0.0340(4) Uiso 1.000000 R
H62 H 0.99781(12) -0.21946(10) 0.05116(9) 0.0345(4) Uiso 1.000000 R
H59 H 0.77246(12) -0.13049(10) 0.27027(9) 0.0351(4) Uiso 1.000000 R
H31 H 0.67089(12) -0.23824(10) 0.26119(9) 0.0333(4) Uiso 1.000000 R
H60 H 0.65932(13) -0.50707(11) 0.09897(10) 0.0379(4) Uiso 1.000000 R
H56 H 0.60223(14) -0.51458(12) -0.01130(11) 0.0437(4) Uiso 1.000000 R
H80 H 0.65429(13) -0.25413(11) -0.07810(9) 0.0405(4) Uiso 1.000000 R
H52 H 0.70419(12) -0.24385(11) 0.03630(9) 0.0352(4) Uiso 1.000000 R
H49 H 1.13570(12) -0.83772(10) 0.04622(9) 0.0325(4) Uiso 1.000000 R
H45 H 1.28421(12) -0.95116(10) -0.00825(9) 0.0325(4) Uiso 1.000000 R
H72 H 1.27673(12) -1.01810(11) 0.22489(10) 0.0372(4) Uiso 1.000000 R
H43 H 1.12542(13) -0.90788(11) 0.27891(10) 0.0355(4) Uiso 1.000000 R
H86 H 0.92552(12) -0.92549(10) 0.17880(10) 0.0367(4) Uiso 1.000000 R
H53 H 0.80681(13) -0.92240(11) 0.11033(10) 0.0398(4) Uiso 1.000000 R
H63 H 0.81106(12) -0.64923(11) 0.06429(10) 0.0366(4) Uiso 1.000000 R
H82 H 0.93719(12) -0.65488(10) 0.12756(9) 0.0347(4) Uiso 1.000000 R
H71a H 0.9631(8) 0.2173(3) 0.43562(19) 0.0479(5) Uiso 1.000000 GR
H71b H 0.85270(14) 0.1839(5) 0.4884(6) 0.0479(5) Uiso 1.000000 GR
H71c H 0.9571(8) 0.1446(3) 0.5096(4) 0.0479(5) Uiso 1.000000 GR
H77a H 1.4537(9) -1.0258(3) -0.03761(14) 0.0576(6) Uiso 1.000000 GR
H77b H 1.4905(6) -1.1315(6) -0.01886(12) 0.0576(6) Uiso 1.000000 GR
H77c H 1.3782(3) -1.1002(9) -0.02999(19) 0.0576(6) Uiso 1.000000 GR
H88a H 1.04085(17) -0.0738(9) 0.0596(2) 0.0579(6) Uiso 1.000000 GR
H88b H 1.0856(5) -0.0501(7) 0.1284(4) 0.0579(6) Uiso 1.000000 GR
H88c H 1.0977(4) -0.1551(2) 0.1026(6) 0.0579(6) Uiso 1.000000 GR
H89a H 0.9251(12) -0.5022(2) 0.80233(15) 0.0750(7) Uiso 1.000000 GR
H89b H 0.8365(4) -0.5251(4) 0.8880(7) 0.0750(7) Uiso 1.000000 GR
H89c H 0.9593(9) -0.5458(3) 0.8780(8) 0.0750(7) Uiso 1.000000 GR
H90a H 0.75712(17) -0.6881(6) -0.0375(7) 0.0746(7) Uiso 1.000000 GR
H90b H 0.6501(10) -0.7253(3) -0.0283(8) 0.0746(7) Uiso 1.000000 GR
H90c H 0.6530(10) -0.6626(4) 0.04292(16) 0.0746(7) Uiso 1.000000 GR
H91a H 0.3981(11) -1.0559(2) 0.7308(7) 0.0768(7) Uiso 1.000000 GR
H91b H 0.50649(18) -1.1025(6) 0.7432(8) 0.0768(7) Uiso 1.000000 GR
H91c H 0.3947(11) -1.1191(5) 0.81049(17) 0.0768(7) Uiso 1.000000 GR
H92a H 0.2848(8) -0.1473(7) 0.5679(3) 0.0767(7) Uiso 1.000000 GR
H92b H 0.19421(16) -0.1364(8) 0.6580(6) 0.0767(7) Uiso 1.000000 GR
H92c H 0.2800(9) -0.06796(18) 0.6288(9) 0.0767(7) Uiso 1.000000 GR
H93a H 0.5496(14) -0.3392(5) -0.2116(7) 0.0975(10) Uiso 1.000000 GR
H93b H 0.5304(11) -0.2698(4) -0.13813(19) 0.0975(10) Uiso 1.000000 GR
H93c H 0.6486(3) -0.3057(8) -0.1996(8) 0.0975(10) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C30 1.3697(17) . ?
O1 C71 1.4294(18) . ?
O2 C76 1.3738(19) . ?
O2 C91 1.413(2) . ?
O3 C51 1.3693(18) . ?
O3 C77 1.426(2) . ?
O4 C41 1.3728(18) . ?
O4 C88 1.430(2) . ?
N5 C29 1.4223(18) . ?
N5 C35 1.4320(19) . ?
N5 C48 1.4104(19) . ?
C6 C13 1.3998(19) . ?
C6 C27 1.390(2) . ?
C6 C39 1.4649(19) . ?
N7 C18 1.4205(18) . ?
N7 C34 1.4295(19) . ?
N7 C68 1.431(2) . ?
O8 C55 1.3745(19) . ?
O8 C90 1.425(2) . ?
O9 C75 1.384(2) . ?
O9 C92 1.404(2) . ?
N10 C40 1.4248(19) . ?
N10 C50 1.4069(19) . ?
N10 C61 1.429(2) . ?
N11 C20 1.4283(19) . ?
N11 C33 1.4073(19) . ?
N11 C57 1.4311(19) . ?
C12 C39 1.392(2) . ?
C12 C58 1.387(2) . ?
C13 C19 1.3815(19) . ?
C13 C22 1.5300(18) . ?
C14 C22 1.5264(18) . ?
C14 C39 1.399(2) . ?
C14 C47 1.3782(19) . ?
C15 C16 1.3827(19) . ?
C15 C18 1.396(2) . ?
C16 C22 1.5217(18) . ?
C16 C24 1.398(2) . ?
C17 C21 1.3755(19) . ?
C17 C22 1.5229(19) . ?
C17 C28 1.401(2) . ?
C18 C37 1.402(2) . ?
C19 C50 1.402(2) . ?
C20 C43 1.396(2) . ?
C20 C49 1.387(2) . ?
C21 C33 1.403(2) . ?
O23 C74 1.370(2) . ?
O23 C89 1.419(2) . ?
C24 C28 1.4734(19) . ?
C24 C32 1.392(2) . ?
C25 C30 1.386(2) . ?
C25 C79 1.391(2) . ?
C26 C30 1.395(2) . ?
C26 C54 1.383(2) . ?
C27 C42 1.380(2) . ?
C28 C44 1.392(2) . ?
C29 C47 1.400(2) . ?
C29 C58 1.401(2) . ?
C31 C35 1.392(2) . ?
C31 C59 1.382(2) . ?
C32 C37 1.386(2) . ?
C33 C38 1.404(2) . ?
C34 C54 1.391(2) . ?
C34 C79 1.389(2) . ?
C35 C78 1.387(2) . ?
O36 C67 1.3794(19) . ?
O36 C93 1.403(3) . ?
C38 C44 1.395(2) . ?
C40 C46 1.393(2) . ?
C40 C70 1.386(2) . ?
C41 C59 1.393(2) . ?
C41 C62 1.385(2) . ?
C42 C50 1.404(2) . ?
C43 C72 1.384(2) . ?
C45 C49 1.390(2) . ?
C45 C51 1.384(2) . ?
C46 C66 1.379(2) . ?
C48 C52 1.392(2) . ?
C48 C60 1.401(2) . ?
C51 C72 1.395(2) . ?
C52 C80 1.391(2) . ?
C53 C55 1.390(2) . ?
C53 C86 1.374(2) . ?
C55 C63 1.389(2) . ?
C56 C60 1.379(2) . ?
C56 C67 1.388(2) . ?
C57 C82 1.387(2) . ?
C57 C86 1.393(2) . ?
C61 C64 1.382(2) . ?
C61 C65 1.397(2) . ?
C62 C78 1.390(2) . ?
C63 C82 1.389(2) . ?
C64 C84 1.397(2) . ?
C65 C83 1.377(2) . ?
C66 C76 1.384(2) . ?
C67 C80 1.382(2) . ?
C68 C73 1.382(2) . ?
C68 C87 1.396(2) . ?
C69 C70 1.393(2) . ?
C69 C76 1.384(2) . ?
C73 C85 1.414(2) . ?
C74 C83 1.388(3) . ?
C74 C84 1.388(2) . ?
C75 C81 1.378(2) . ?
C75 C85 1.369(2) . ?
C81 C87 1.382(2) . ?

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
C71 O1 C30 117.30(12) . . ?
C91 O2 C76 116.50(13) . . ?
C77 O3 C51 117.48(12) . . ?
C88 O4 C41 116.99(12) . . ?
C35 N5 C29 116.63(11) . . ?
C48 N5 C29 122.96(12) . . ?
C48 N5 C35 120.40(12) . . ?
C27 C6 C13 118.99(13) . . ?
C39 C6 C13 108.93(12) . . ?
C39 C6 C27 132.07(13) . . ?
C34 N7 C18 119.85(12) . . ?
C68 N7 C18 118.97(12) . . ?
C68 N7 C34 116.80(12) . . ?
C90 O8 C55 117.46(13) . . ?
C92 O9 C75 117.16(14) . . ?
C50 N10 C40 121.01(12) . . ?
C61 N10 C40 116.96(12) . . ?
C61 N10 C50 121.96(12) . . ?
C33 N11 C20 122.69(12) . . ?
C57 N11 C20 116.81(12) . . ?
C57 N11 C33 119.28(12) . . ?
C58 C12 C39 119.57(13) . . ?
C19 C13 C6 121.91(13) . . ?
C22 C13 C6 110.24(11) . . ?
C22 C13 C19 127.81(12) . . ?
C39 C14 C22 110.60(12) . . ?
C47 C14 C22 127.72(12) . . ?
C47 C14 C39 121.68(13) . . ?
C18 C15 C16 118.98(13) . . ?
C22 C16 C15 126.90(12) . . ?
C24 C16 C15 122.09(12) . . ?
C24 C16 C22 110.96(11) . . ?
C22 C17 C21 126.32(12) . . ?
C28 C17 C21 122.53(13) . . ?
C28 C17 C22 111.11(12) . . ?
C15 C18 N7 120.58(13) . . ?
C37 C18 N7 120.29(12) . . ?
C37 C18 C15 119.13(13) . . ?
C50 C19 C13 118.87(13) . . ?
C43 C20 N11 121.26(13) . . ?
C49 C20 N11 120.01(13) . . ?
C49 C20 C43 118.68(13) . . ?
C33 C21 C17 119.25(13) . . ?
C14 C22 C13 101.47(10) . . ?
C16 C22 C13 114.26(11) . . ?
C16 C22 C14 115.17(11) . . ?
C17 C22 C13 111.95(11) . . ?
C17 C22 C14 113.48(11) . . ?
C17 C22 C16 101.04(11) . . ?
C89 O23 C74 118.13(14) . . ?
C28 C24 C16 108.54(12) . . ?
C32 C24 C16 118.81(13) . . ?
C32 C24 C28 132.52(13) . . ?
C79 C25 C30 119.87(13) . . ?
C54 C26 C30 120.16(14) . . ?
C42 C27 C6 119.78(13) . . ?
C24 C28 C17 107.95(12) . . ?
C44 C28 C17 118.19(13) . . ?
C44 C28 C24 133.66(13) . . ?
C47 C29 N5 118.85(13) . . ?
C58 C29 N5 121.66(13) . . ?
C58 C29 C47 119.43(13) . . ?
C25 C30 O1 124.73(13) . . ?
C26 C30 O1 115.65(13) . . ?
C26 C30 C25 119.61(13) . . ?
C59 C31 C35 120.50(14) . . ?
C37 C32 C24 119.53(13) . . ?
C21 C33 N11 118.80(13) . . ?
C38 C33 N11 122.52(13) . . ?
C38 C33 C21 118.66(13) . . ?
C54 C34 N7 121.83(13) . . ?
C79 C34 N7 119.15(14) . . ?
C79 C34 C54 118.98(13) . . ?
C31 C35 N5 119.86(13) . . ?
C78 C35 N5 121.17(13) . . ?
C78 C35 C31 118.93(13) . . ?
C93 O36 C67 116.95(16) . . ?
C32 C37 C18 121.42(13) . . ?
C44 C38 C33 121.13(13) . . ?
C12 C39 C6 132.05(13) . . ?
C14 C39 C6 108.65(12) . . ?
C14 C39 C12 119.23(13) . . ?
C46 C40 N10 120.17(14) . . ?
C70 C40 N10 121.09(14) . . ?
C70 C40 C46 118.74(14) . . ?
C59 C41 O4 115.86(13) . . ?
C62 C41 O4 124.31(14) . . ?
C62 C41 C59 119.82(14) . . ?
C50 C42 C27 121.25(13) . . ?
C72 C43 C20 120.24(14) . . ?
C38 C44 C28 119.93(13) . . ?
C51 C45 C49 119.31(14) . . ?
C66 C46 C40 120.37(14) . . ?
C29 C47 C14 119.12(13) . . ?
C52 C48 N5 120.71(13) . . ?
C60 C48 N5 121.68(13) . . ?
C60 C48 C52 117.61(14) . . ?
C45 C49 C20 121.52(14) . . ?
C19 C50 N10 120.58(13) . . ?
C42 C50 N10 120.22(13) . . ?
C42 C50 C19 119.20(13) . . ?
C45 C51 O3 124.29(14) . . ?
C72 C51 O3 115.86(13) . . ?
C72 C51 C45 119.83(14) . . ?
C80 C52 C48 121.49(15) . . ?
C86 C53 C55 120.27(14) . . ?
C34 C54 C26 120.58(13) . . ?
C53 C55 O8 115.59(14) . . ?
C63 C55 O8 124.55(14) . . ?
C63 C55 C53 119.87(14) . . ?
C67 C56 C60 120.67(15) . . ?
C82 C57 N11 121.99(13) . . ?
C86 C57 N11 119.13(13) . . ?
C86 C57 C82 118.88(14) . . ?
C29 C58 C12 120.95(13) . . ?
C41 C59 C31 120.13(14) . . ?
C56 C60 C48 120.89(15) . . ?
C64 C61 N10 122.00(14) . . ?
C65 C61 N10 119.22(15) . . ?
C65 C61 C64 118.69(14) . . ?
C78 C62 C41 119.58(14) . . ?
C82 C63 C55 119.34(14) . . ?
C84 C64 C61 121.19(15) . . ?
C83 C65 C61 120.58(16) . . ?
C76 C66 C46 120.58(14) . . ?
C56 C67 O36 115.14(16) . . ?
C80 C67 O36 125.48(16) . . ?
C80 C67 C56 119.38(14) . . ?
C73 C68 N7 122.12(15) . . ?
C87 C68 N7 119.74(14) . . ?
C87 C68 C73 118.14(15) . . ?
C76 C69 C70 119.40(15) . . ?
C69 C70 C40 121.03(15) . . ?
C51 C72 C43 120.41(14) . . ?
C85 C73 C68 120.57(16) . . ?
C83 C74 O23 115.03(15) . . ?
C84 C74 O23 125.15(16) . . ?
C84 C74 C83 119.81(15) . . ?
C81 C75 O9 114.82(15) . . ?
C85 C75 O9 124.68(15) . . ?
C85 C75 C81 120.50(16) . . ?
C66 C76 O2 115.45(14) . . ?
C69 C76 O2 124.69(14) . . ?
C69 C76 C66 119.86(14) . . ?
C62 C78 C35 120.98(14) . . ?
C34 C79 C25 120.78(14) . . ?
C67 C80 C52 119.87(15) . . ?
C87 C81 C75 119.77(16) . . ?
C63 C82 C57 121.00(14) . . ?
C74 C83 C65 120.45(16) . . ?
C74 C84 C64 119.28(16) . . ?
C75 C85 C73 119.64(15) . . ?
C57 C86 C53 120.61(15) . . ?
C81 C87 C68 121.38(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_chemical_name_systematic        Spiro-OMeTAD
_exptl_crystal_colour            'light yellow'
_exptl_crystal_recrystallization_method 'antisolvent vapor diffusion'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'hole transporting '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_t
_database_code_depnum_ccdc_archive 'CCDC 1911219'
loop_
_audit_author_name
_audit_author_address
'Yinxiang Li'
;NJUPT
China
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-09-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H68 N4 O9'
_chemical_formula_sum            'C81 H68 N4 O9'
_chemical_formula_weight         1241.39
_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                   10.556(2)
_cell_length_b                   16.360(3)
_cell_length_c                   20.984(3)
_cell_angle_alpha                68.742(12)
_cell_angle_beta                 80.019(13)
_cell_angle_gamma                71.824(14)
_cell_volume                     3201.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1328 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.8853.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93507
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.459
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9385
_reflns_number_total             11255
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      1.190
_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)+(0.0148P)²+9.2470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00L(H00L), C00N(H00N), C00Q(H00Q), C00X(H00X),
 C00Z(H00Z), C011(H011), C012(H012), C015(H015), C017(H017), C018(H018),
 C01A(H01A), C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y),
 C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
 C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02A), C02D(H02E),
 C02E(H02F), C02I(H02P)
2.b Idealised Me refined as rotating group:
 C02C(H02B,H02C,H02D), C02F(H02G,H02H,H02I), C02G(H02J,H02K,H02L), C02H(H02M,
 H02N,H02O), C02J(H02Q,H02R,H02S), C02K(H02T,H02U,H02V), C02L(H02W,H02X,H02Y),
 C02M(H02Z,H,HA)
;
_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 0.4590(3) -0.11768(19) 1.09183(14) 0.0416(7) Uani 1 1 d . . . . .
O002 O 0.3384(3) 0.4970(2) 0.20410(14) 0.0445(7) Uani 1 1 d . . . . .
O003 O 0.0716(3) 0.23668(19) 0.66695(14) 0.0391(7) Uani 1 1 d . . . . .
O004 O 1.1893(3) -0.0160(2) 0.65999(17) 0.0474(8) Uani 1 1 d . . . . .
O005 O 0.3970(3) 0.7928(2) 0.51548(17) 0.0482(8) Uani 1 1 d . . . . .
O006 O -0.3194(3) 0.6694(2) 0.99477(15) 0.0536(9) Uani 1 1 d . . . . .
O007 O 0.3554(3) -0.1845(2) 0.78888(18) 0.0537(9) Uani 1 1 d . . . . .
N008 N 0.6389(3) 0.0744(2) 0.72660(17) 0.0306(7) Uani 1 1 d . . . . .
O009 O -0.3297(3) 0.3764(2) 1.08600(18) 0.0557(9) Uani 1 1 d . . . . .
N00A N 0.2548(3) 0.5184(2) 0.46855(16) 0.0325(7) Uani 1 1 d . . . . .
N00B N 0.0488(3) 0.1640(2) 0.94727(16) 0.0342(8) Uani 1 1 d . . . . .
N00C N -0.0248(3) 0.6300(2) 0.75458(16) 0.0362(8) Uani 1 1 d . . . . .
O00D O -0.2264(4) 0.9184(2) 0.52387(18) 0.0715(11) Uani 1 1 d . . . . .
C00E C 0.0514(4) 0.1884(2) 0.87444(19) 0.0266(8) Uani 1 1 d . . . . .
C00F C 0.7792(3) 0.0525(2) 0.70840(19) 0.0271(8) Uani 1 1 d . . . . .
C00G C 0.5714(3) 0.0057(2) 0.7428(2) 0.0264(8) Uani 1 1 d . . . . .
C00H C 0.1188(4) 0.2509(2) 0.83247(18) 0.0271(8) Uani 1 1 d . . . . .
H00H H 0.158131 0.280818 0.851755 0.032 Uiso 1 1 calc R . . . .
C00I C 0.5697(4) 0.1611(2) 0.73162(19) 0.0267(8) Uani 1 1 d . . . . .
C00J C 0.0927(4) 0.5573(2) 0.75403(19) 0.0290(8) Uani 1 1 d . . . . .
C00K C 0.2180(4) 0.5786(3) 0.2828(2) 0.0315(9) Uani 1 1 d . . . . .
H00K H 0.164769 0.625669 0.248178 0.038 Uiso 1 1 calc R . . . .
C00L C 0.0882(4) 0.4863(2) 0.73402(19) 0.0290(8) Uani 1 1 d . . . . .
H00L H 0.006678 0.486629 0.720477 0.035 Uiso 1 1 calc R . . . .
C00M C 0.2766(4) 0.5143(3) 0.40029(19) 0.0281(8) Uani 1 1 d . . . . .
C00N C 0.8641(4) -0.0277(3) 0.7474(2) 0.0305(9) Uani 1 1 d . . . . .
H00N H 0.828133 -0.068493 0.785847 0.037 Uiso 1 1 calc R . . . .
C00O C -0.0642(4) 0.7010(2) 0.69147(19) 0.0296(9) Uani 1 1 d . . . . .
C00P C 0.3630(4) 0.2807(3) 0.72514(19) 0.0297(9) Uani 1 1 d . . . . .
C00Q C 0.4339(4) 0.1983(3) 0.71773(19) 0.0300(8) Uani 1 1 d . . . . .
H00Q H 0.390709 0.165896 0.703009 0.036 Uiso 1 1 calc R . . . .
C00R C -0.0509(4) 0.2194(3) 0.98129(19) 0.0309(9) Uani 1 1 d . . . . .
C00S C 0.3658(4) 0.7260(3) 0.5005(2) 0.0335(9) Uani 1 1 d . . . . .
C00T C 0.1499(4) 0.0905(3) 0.98328(19) 0.0291(8) Uani 1 1 d . . . . .
C00U C 0.1290(4) 0.2702(2) 0.7605(2) 0.0312(9) Uani 1 1 d . . . . .
C00V C 0.3592(4) -0.0516(3) 1.0527(2) 0.0313(9) Uani 1 1 d . . . . .
C00W C 0.2109(4) 0.4480(3) 0.52092(19) 0.0308(9) Uani 1 1 d . . . . .
C00X C 0.9695(4) 0.0896(3) 0.6339(2) 0.0328(9) Uani 1 1 d . . . . .
H00X H 1.005390 0.129362 0.594600 0.039 Uiso 1 1 calc R . . . .
C00Y C 1.0533(4) 0.0104(3) 0.6742(2) 0.0330(9) Uani 1 1 d . . . . .
C00Z C -0.0750(4) 0.5659(2) 0.8777(2) 0.0314(9) Uani 1 1 d . . . . .
H00Z H -0.010829 0.510018 0.878310 0.038 Uiso 1 1 calc R . . . .
C010 C 0.2006(4) 0.4151(3) 0.73349(19) 0.0301(9) Uani 1 1 d . . . . .
C011 C 0.4765(4) -0.0060(2) 0.7983(2) 0.0294(8) Uani 1 1 d . . . . .
H011 H 0.459870 0.030353 0.826951 0.035 Uiso 1 1 calc R . . . .
C012 C 0.3538(4) -0.0306(3) 0.9834(2) 0.0332(9) Uani 1 1 d . . . . .
H012 H 0.420736 -0.064384 0.959036 0.040 Uiso 1 1 calc R . . . .
C013 C 0.3123(4) 0.5065(3) 0.26757(19) 0.0309(9) Uani 1 1 d . . . . .
C014 C -0.0944(4) 0.6383(2) 0.8162(2) 0.0297(8) Uani 1 1 d . . . . .
C015 C 1.0004(4) -0.0486(3) 0.7306(2) 0.0318(9) Uani 1 1 d . . . . .
H015 H 1.057622 -0.103232 0.757761 0.038 Uiso 1 1 calc R . . . .
C016 C 0.2909(4) 0.5881(2) 0.48043(18) 0.0285(8) Uani 1 1 d . . . . .
C017 C 0.2501(4) 0.0404(3) 0.94888(19) 0.0326(9) Uani 1 1 d . . . . .
H017 H 0.247883 0.054931 0.900892 0.039 Uiso 1 1 calc R . . . .
C018 C 0.8327(4) 0.1107(3) 0.6513(2) 0.0311(9) Uani 1 1 d . . . . .
H018 H 0.775465 0.165237 0.624065 0.037 Uiso 1 1 calc R . . . .
C019 C 0.1856(4) 0.3543(3) 0.64007(19) 0.0340(10) Uani 1 1 d . . . . .
C01A C 0.3999(4) 0.6178(3) 0.44290(19) 0.0323(9) Uani 1 1 d . . . . .
H01A H 0.450441 0.590138 0.410343 0.039 Uiso 1 1 calc R . . . .
C01B C 0.0663(4) 0.2237(3) 0.73626(19) 0.0310(9) Uani 1 1 d . . . . .
C01C C 0.4225(4) 0.3289(3) 0.74582(19) 0.0325(9) Uani 1 1 d . . . . .
C01D C 0.2016(4) 0.5817(3) 0.3490(2) 0.0320(9) Uani 1 1 d . . . . .
H01D H 0.137146 0.631513 0.359082 0.038 Uiso 1 1 calc R . . . .
C01E C 0.5971(4) -0.0507(3) 0.7031(2) 0.0329(9) Uani 1 1 d . . . . .
H01E H 0.662226 -0.044171 0.665547 0.039 Uiso 1 1 calc R . . . .
C01F C 0.1213(4) 0.3086(3) 0.6188(2) 0.0334(9) Uani 1 1 d . . . . .
C01G C 0.4359(4) 0.6868(3) 0.4522(2) 0.0344(9) Uani 1 1 d . . . . .
H01G H 0.509093 0.707328 0.425282 0.041 Uiso 1 1 calc R . . . .
C01H C 0.2182(4) 0.6304(3) 0.5277(2) 0.0334(9) Uani 1 1 d . . . . .
H01H H 0.141799 0.612556 0.552944 0.040 Uiso 1 1 calc R . . . .
C01I C 0.2142(4) 0.3309(3) 0.71409(19) 0.0310(9) Uani 1 1 d . . . . .
C01J C 0.3193(4) 0.4139(3) 0.75148(19) 0.0324(9) Uani 1 1 d . . . . .
C01K C 0.3907(4) 0.4389(3) 0.3192(2) 0.0378(10) Uani 1 1 d . . . . .
H01K H 0.457301 0.390002 0.308906 0.045 Uiso 1 1 calc R . . . .
C01L C 0.5547(4) 0.2964(3) 0.7594(2) 0.0370(10) Uani 1 1 d . . . . .
H01L H 0.595577 0.330107 0.774013 0.044 Uiso 1 1 calc R . . . .
C01M C 0.6302(4) 0.2112(3) 0.7514(2) 0.0344(9) Uani 1 1 d . . . . .
H01M H 0.722440 0.188803 0.759589 0.041 Uiso 1 1 calc R . . . .
C01N C -0.2800(4) 0.2720(3) 1.0206(2) 0.0407(10) Uani 1 1 d . . . . .
H01N H -0.371139 0.273189 1.022874 0.049 Uiso 1 1 calc R . . . .
C01O C -0.1897(4) 0.7197(3) 0.8175(2) 0.0369(10) Uani 1 1 d . . . . .
H01O H -0.205297 0.770377 0.776454 0.044 Uiso 1 1 calc R . . . .
C01P C 0.2563(4) 0.6977(3) 0.5379(2) 0.0380(10) Uani 1 1 d . . . . .
H01P H 0.207109 0.724974 0.570891 0.046 Uiso 1 1 calc R . . . .
C01Q C 0.2589(4) -0.0036(3) 1.0879(2) 0.0377(10) Uani 1 1 d . . . . .
H01Q H 0.261315 -0.018802 1.135966 0.045 Uiso 1 1 calc R . . . .
C01R C 0.1553(4) 0.0663(3) 1.05402(19) 0.0356(9) Uani 1 1 d . . . . .
H01R H 0.086914 0.098179 1.079085 0.043 Uiso 1 1 calc R . . . .
C01S C 0.4070(4) -0.0696(3) 0.8120(2) 0.0368(10) Uani 1 1 d . . . . .
H01S H 0.341677 -0.076185 0.849437 0.044 Uiso 1 1 calc R . . . .
C01T C -0.2412(4) 0.6541(3) 0.9383(2) 0.0370(10) Uani 1 1 d . . . . .
C01U C 0.2330(4) 0.4257(3) 0.5887(2) 0.0339(9) Uani 1 1 d . . . . .
H01U H 0.279815 0.457973 0.601367 0.041 Uiso 1 1 calc R . . . .
C01V C 0.3722(4) 0.4426(3) 0.3847(2) 0.0358(9) Uani 1 1 d . . . . .
H01V H 0.425215 0.395760 0.419487 0.043 Uiso 1 1 calc R . . . .
C01W C 0.3298(4) 0.4818(3) 0.7718(2) 0.0374(10) Uani 1 1 d . . . . .
H01W H 0.412911 0.479986 0.784582 0.045 Uiso 1 1 calc R . . . .
C01X C 0.4320(4) -0.1242(3) 0.7712(2) 0.0371(10) Uani 1 1 d . . . . .
C01Y C -0.1109(4) 0.3234(3) 1.0455(2) 0.0422(10) Uani 1 1 d . . . . .
H01Y H -0.085802 0.358562 1.066092 0.051 Uiso 1 1 calc R . . . .
C01Z C -0.1473(4) 0.5734(3) 0.9380(2) 0.0360(9) Uani 1 1 d . . . . .
H01Z H -0.132230 0.523104 0.979298 0.043 Uiso 1 1 calc R . . . .
C020 C -0.0664(4) 0.8508(3) 0.6120(2) 0.0411(10) Uani 1 1 d . . . . .
H020 H -0.032753 0.902724 0.596617 0.049 Uiso 1 1 calc R . . . .
C021 C -0.1829(4) 0.2190(3) 0.9871(2) 0.0361(9) Uani 1 1 d . . . . .
H021 H -0.207804 0.182105 0.968116 0.043 Uiso 1 1 calc R . . . .
C022 C 0.1408(4) 0.3989(3) 0.5038(2) 0.0388(10) Uani 1 1 d . . . . .
H022 H 0.122691 0.414728 0.457408 0.047 Uiso 1 1 calc R . . . .
C023 C -0.2608(4) 0.7270(3) 0.8778(2) 0.0406(10) Uani 1 1 d . . . . .
H023 H -0.324183 0.782919 0.877777 0.049 Uiso 1 1 calc R . . . .
C024 C -0.0177(4) 0.7774(3) 0.6688(2) 0.0360(9) Uani 1 1 d . . . . .
H024 H 0.049128 0.779814 0.692627 0.043 Uiso 1 1 calc R . . . .
C025 C 0.5291(4) -0.1162(3) 0.7177(2) 0.0374(10) Uani 1 1 d . . . . .
H025 H 0.549150 -0.155347 0.690987 0.045 Uiso 1 1 calc R . . . .
C026 C 0.0024(4) 0.1610(3) 0.7789(2) 0.0399(10) Uani 1 1 d . . . . .
H026 H -0.035888 0.129607 0.760602 0.048 Uiso 1 1 calc R . . . .
C027 C -0.0061(4) 0.1439(3) 0.8471(2) 0.0397(10) Uani 1 1 d . . . . .
H027 H -0.051821 0.100949 0.876680 0.048 Uiso 1 1 calc R . . . .
C028 C 0.0984(4) 0.3285(3) 0.5531(2) 0.0377(10) Uani 1 1 d . . . . .
H028 H 0.053637 0.294695 0.540903 0.045 Uiso 1 1 calc R . . . .
C029 C -0.2433(4) 0.3229(3) 1.0506(2) 0.0407(10) Uani 1 1 d . . . . .
C02A C -0.0155(4) 0.2727(3) 1.0104(2) 0.0383(10) Uani 1 1 d . . . . .
H02A H 0.074869 0.274234 1.006072 0.046 Uiso 1 1 calc R . . . .
C02B C -0.1642(5) 0.8475(3) 0.5780(2) 0.0446(11) Uani 1 1 d . . . . .
C02C C 0.5500(4) -0.1784(3) 1.0599(2) 0.0429(11) Uani 1 1 d . . . . .
H02B H 0.599900 -0.144206 1.020965 0.064 Uiso 1 1 calc GR . . . .
H02C H 0.500448 -0.207827 1.043720 0.064 Uiso 1 1 calc GR . . . .
H02D H 0.612552 -0.224851 1.093083 0.064 Uiso 1 1 calc GR . . . .
C02D C 0.2141(4) 0.5557(3) 0.7738(2) 0.0402(10) Uani 1 1 d . . . . .
H02E H 0.219495 0.603103 0.788302 0.048 Uiso 1 1 calc R . . . .
C02E C -0.1581(5) 0.6974(3) 0.6554(2) 0.0484(12) Uani 1 1 d . . . . .
H02F H -0.189365 0.644490 0.669698 0.058 Uiso 1 1 calc R . . . .
C02F C 1.2566(4) 0.0541(3) 0.6354(3) 0.0495(12) Uani 1 1 d . . . . .
H02G H 1.221141 0.098264 0.592169 0.074 Uiso 1 1 calc GR . . . .
H02H H 1.352500 0.027109 0.627921 0.074 Uiso 1 1 calc GR . . . .
H02I H 1.242437 0.084917 0.669359 0.074 Uiso 1 1 calc GR . . . .
C02G C 0.2621(5) 0.5670(4) 0.1504(2) 0.0544(13) Uani 1 1 d . . . . .
H02J H 0.288028 0.552214 0.107867 0.082 Uiso 1 1 calc GR . . . .
H02K H 0.279096 0.625251 0.143747 0.082 Uiso 1 1 calc GR . . . .
H02L H 0.166818 0.571745 0.162623 0.082 Uiso 1 1 calc GR . . . .
C02H C 0.5000(5) 0.8297(4) 0.4723(3) 0.0556(13) Uani 1 1 d . . . . .
H02M H 0.474383 0.856771 0.424807 0.083 Uiso 1 1 calc GR . . . .
H02N H 0.583540 0.781096 0.475178 0.083 Uiso 1 1 calc GR . . . .
H02O H 0.512706 0.876704 0.487221 0.083 Uiso 1 1 calc GR . . . .
C02I C -0.2073(6) 0.7699(3) 0.5986(3) 0.0591(14) Uani 1 1 d . . . . .
H02P H -0.271231 0.766401 0.573667 0.071 Uiso 1 1 calc R . . . .
C02J C -0.3010(6) 0.5963(3) 1.0578(2) 0.0622(15) Uani 1 1 d . . . . .
H02Q H -0.314398 0.542639 1.052367 0.093 Uiso 1 1 calc GR . . . .
H02R H -0.365713 0.613910 1.093286 0.093 Uiso 1 1 calc GR . . . .
H02S H -0.210110 0.581943 1.071280 0.093 Uiso 1 1 calc GR . . . .
C02K C -0.4686(5) 0.3809(4) 1.0899(3) 0.0675(16) Uani 1 1 d . . . . .
H02T H -0.500753 0.408119 1.043720 0.101 Uiso 1 1 calc GR . . . .
H02U H -0.519670 0.418433 1.118019 0.101 Uiso 1 1 calc GR . . . .
H02V H -0.480268 0.319360 1.110718 0.101 Uiso 1 1 calc GR . . . .
C02L C -0.1905(7) 1.0011(3) 0.5031(3) 0.079(2) Uani 1 1 d . . . . .
H02W H -0.242658 1.045673 0.464717 0.118 Uiso 1 1 calc GR . . . .
H02X H -0.095038 0.990225 0.488575 0.118 Uiso 1 1 calc GR . . . .
H02Y H -0.208830 1.024632 0.541474 0.118 Uiso 1 1 calc GR . . . .
C02M C 0.3726(7) -0.2376(4) 0.7460(3) 0.0764(18) Uani 1 1 d . . . . .
H02Z H 0.352863 -0.197247 0.699124 0.115 Uiso 1 1 calc GR . . . .
H H 0.311704 -0.276687 0.762979 0.115 Uiso 1 1 calc GR . . . .
HA H 0.465063 -0.275596 0.746171 0.115 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00V 1.377(5) . ?
O001 C02C 1.422(5) . ?
O002 C013 1.367(5) . ?
O002 C02G 1.426(5) . ?
O003 C01B 1.385(4) . ?
O003 C01F 1.421(5) . ?
O004 C00Y 1.376(4) . ?
O004 C02F 1.427(5) . ?
O005 C00S 1.381(5) . ?
O005 C02H 1.429(6) . ?
O006 C01T 1.377(5) . ?
O006 C02J 1.420(5) . ?
O007 C01X 1.377(5) . ?
O007 C02M 1.418(6) . ?
N008 C00F 1.429(4) . ?
N008 C00G 1.423(5) . ?
N008 C00I 1.411(4) . ?
O009 C029 1.375(5) . ?
O009 C02K 1.434(6) . ?
N00A C00M 1.434(5) . ?
N00A C00W 1.410(5) . ?
N00A C016 1.420(5) . ?
N00B C00E 1.430(5) . ?
N00B C00R 1.433(5) . ?
N00B C00T 1.406(5) . ?
N00C C00J 1.427(5) . ?
N00C C00O 1.432(5) . ?
N00C C014 1.402(5) . ?
O00D C02B 1.376(5) . ?
O00D C02L 1.414(7) . ?
C00E C00H 1.384(5) . ?
C00E C027 1.389(6) . ?
C00F C00N 1.391(5) . ?
C00F C018 1.391(5) . ?
C00G C011 1.397(5) . ?
C00G C01E 1.392(5) . ?
C00H H00H 0.9500 . ?
C00H C00U 1.419(5) . ?
C00I C00Q 1.408(5) . ?
C00I C01M 1.384(5) . ?
C00J C00L 1.387(5) . ?
C00J C02D 1.404(6) . ?
C00K H00K 0.9500 . ?
C00K C013 1.384(5) . ?
C00K C01D 1.386(5) . ?
C00L H00L 0.9500 . ?
C00L C010 1.381(5) . ?
C00M C01D 1.376(5) . ?
C00M C01V 1.388(5) . ?
C00N H00N 0.9500 . ?
C00N C015 1.384(5) . ?
C00O C024 1.379(6) . ?
C00O C02E 1.374(6) . ?
C00P C00Q 1.372(5) . ?
C00P C01C 1.363(6) . ?
C00P C01I 1.542(5) . ?
C00Q H00Q 0.9500 . ?
C00R C021 1.380(5) . ?
C00R C02A 1.393(6) . ?
C00S C01G 1.378(6) . ?
C00S C01P 1.387(6) . ?
C00T C017 1.391(5) . ?
C00T C01R 1.397(5) . ?
C00U C01B 1.410(6) . ?
C00U C01I 1.514(5) . ?
C00V C012 1.376(5) . ?
C00V C01Q 1.384(5) . ?
C00W C01U 1.377(6) . ?
C00W C022 1.412(6) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.389(5) . ?
C00X C018 1.391(5) . ?
C00Y C015 1.387(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.394(5) . ?
C00Z C01Z 1.385(6) . ?
C010 C01I 1.532(5) . ?
C010 C01J 1.363(6) . ?
C011 H011 0.9500 . ?
C011 C01S 1.374(5) . ?
C012 H012 0.9500 . ?
C012 C017 1.394(5) . ?
C013 C01K 1.396(6) . ?
C014 C01O 1.403(5) . ?
C015 H015 0.9500 . ?
C016 C01A 1.392(5) . ?
C016 C01H 1.398(5) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 C01F 1.372(6) . ?
C019 C01I 1.519(5) . ?
C019 C01U 1.429(6) . ?
C01A H01A 0.9500 . ?
C01A C01G 1.383(6) . ?
C01B C026 1.365(6) . ?
C01C C01J 1.505(5) . ?
C01C C01L 1.369(6) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C025 1.388(6) . ?
C01F C028 1.345(6) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C01P 1.379(6) . ?
C01J C01W 1.366(6) . ?
C01K H01K 0.9500 . ?
C01K C01V 1.376(6) . ?
C01L H01L 0.9500 . ?
C01L C01M 1.427(6) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C021 1.390(6) . ?
C01N C029 1.379(6) . ?
C01O H01O 0.9500 . ?
C01O C023 1.379(6) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01R 1.382(6) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01X 1.389(6) . ?
C01T C01Z 1.383(5) . ?
C01T C023 1.384(6) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C02D 1.433(6) . ?
C01X C025 1.381(6) . ?
C01Y H01Y 0.9500 . ?
C01Y C029 1.385(6) . ?
C01Y C02A 1.382(6) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C024 1.384(6) . ?
C020 C02B 1.376(6) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C028 1.376(6) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C027 1.346(6) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C02A H02A 0.9500 . ?
C02B C02I 1.379(7) . ?
C02C H02B 0.9800 . ?
C02C H02C 0.9800 . ?
C02C H02D 0.9800 . ?
C02D H02E 0.9500 . ?
C02E H02F 0.9500 . ?
C02E C02I 1.379(6) . ?
C02F H02G 0.9800 . ?
C02F H02H 0.9800 . ?
C02F H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C02H H02M 0.9800 . ?
C02H H02N 0.9800 . ?
C02H H02O 0.9800 . ?
C02I H02P 0.9500 . ?
C02J H02Q 0.9800 . ?
C02J H02R 0.9800 . ?
C02J H02S 0.9800 . ?
C02K H02T 0.9800 . ?
C02K H02U 0.9800 . ?
C02K H02V 0.9800 . ?
C02L H02W 0.9800 . ?
C02L H02X 0.9800 . ?
C02L H02Y 0.9800 . ?
C02M H02Z 0.9800 . ?
C02M H 0.9800 . ?
C02M HA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00V O001 C02C 116.3(3) . . ?
C013 O002 C02G 116.9(3) . . ?
C01B O003 C01F 119.3(3) . . ?
C00Y O004 C02F 116.9(3) . . ?
C00S O005 C02H 116.6(3) . . ?
C01T O006 C02J 117.0(3) . . ?
C01X O007 C02M 116.9(4) . . ?
C00G N008 C00F 118.7(3) . . ?
C00I N008 C00F 120.6(3) . . ?
C00I N008 C00G 120.6(3) . . ?
C029 O009 C02K 116.7(4) . . ?
C00W N00A C00M 117.9(3) . . ?
C00W N00A C016 123.8(3) . . ?
C016 N00A C00M 118.0(3) . . ?
C00E N00B C00R 119.2(3) . . ?
C00T N00B C00E 119.4(3) . . ?
C00T N00B C00R 121.3(3) . . ?
C00J N00C C00O 119.2(3) . . ?
C014 N00C C00J 121.3(3) . . ?
C014 N00C C00O 119.2(3) . . ?
C02B O00D C02L 117.8(4) . . ?
C00H C00E N00B 119.8(3) . . ?
C00H C00E C027 120.9(4) . . ?
C027 C00E N00B 119.1(4) . . ?
C00N C00F N008 120.4(3) . . ?
C018 C00F N008 120.5(3) . . ?
C018 C00F C00N 119.1(3) . . ?
C011 C00G N008 120.7(3) . . ?
C01E C00G N008 120.8(3) . . ?
C01E C00G C011 118.4(3) . . ?
C00E C00H H00H 120.2 . . ?
C00E C00H C00U 119.6(4) . . ?
C00U C00H H00H 120.2 . . ?
C00Q C00I N008 119.9(3) . . ?
C01M C00I N008 122.2(3) . . ?
C01M C00I C00Q 117.9(3) . . ?
C00L C00J N00C 120.1(4) . . ?
C00L C00J C02D 118.7(4) . . ?
C02D C00J N00C 121.2(4) . . ?
C013 C00K H00K 120.2 . . ?
C013 C00K C01D 119.6(4) . . ?
C01D C00K H00K 120.2 . . ?
C00J C00L H00L 119.5 . . ?
C010 C00L C00J 121.0(4) . . ?
C010 C00L H00L 119.5 . . ?
C01D C00M N00A 120.1(3) . . ?
C01D C00M C01V 118.8(4) . . ?
C01V C00M N00A 121.2(3) . . ?
C00F C00N H00N 119.7 . . ?
C015 C00N C00F 120.6(4) . . ?
C015 C00N H00N 119.7 . . ?
C024 C00O N00C 120.9(4) . . ?
C02E C00O N00C 120.1(4) . . ?
C02E C00O C024 118.8(4) . . ?
C00Q C00P C01I 128.4(4) . . ?
C01C C00P C00Q 120.8(4) . . ?
C01C C00P C01I 110.8(3) . . ?
C00I C00Q H00Q 119.5 . . ?
C00P C00Q C00I 121.0(4) . . ?
C00P C00Q H00Q 119.5 . . ?
C021 C00R N00B 120.3(4) . . ?
C021 C00R C02A 119.1(4) . . ?
C02A C00R N00B 120.6(4) . . ?
O005 C00S C01P 116.1(4) . . ?
C01G C00S O005 124.6(4) . . ?
C01G C00S C01P 119.3(4) . . ?
C017 C00T N00B 120.6(3) . . ?
C017 C00T C01R 117.7(4) . . ?
C01R C00T N00B 121.7(3) . . ?
C00H C00U C01I 120.6(4) . . ?
C01B C00U C00H 116.4(4) . . ?
C01B C00U C01I 122.8(4) . . ?
O001 C00V C01Q 115.3(3) . . ?
C012 C00V O001 125.3(4) . . ?
C012 C00V C01Q 119.4(4) . . ?
N00A C00W C022 119.3(4) . . ?
C01U C00W N00A 122.2(4) . . ?
C01U C00W C022 118.5(4) . . ?
C00Y C00X H00X 120.1 . . ?
C00Y C00X C018 119.7(4) . . ?
C018 C00X H00X 120.1 . . ?
O004 C00Y C00X 123.4(4) . . ?
O004 C00Y C015 116.6(3) . . ?
C015 C00Y C00X 120.0(3) . . ?
C014 C00Z H00Z 119.2 . . ?
C01Z C00Z H00Z 119.2 . . ?
C01Z C00Z C014 121.5(3) . . ?
C00L C010 C01I 128.3(4) . . ?
C01J C010 C00L 120.6(4) . . ?
C01J C010 C01I 111.1(3) . . ?
C00G C011 H011 119.7 . . ?
C01S C011 C00G 120.6(4) . . ?
C01S C011 H011 119.7 . . ?
C00V C012 H012 120.0 . . ?
C00V C012 C017 120.0(4) . . ?
C017 C012 H012 120.0 . . ?
O002 C013 C00K 124.7(4) . . ?
O002 C013 C01K 116.2(3) . . ?
C00K C013 C01K 119.1(4) . . ?
N00C C014 C01O 120.7(3) . . ?
C00Z C014 N00C 121.8(3) . . ?
C00Z C014 C01O 117.5(4) . . ?
C00N C015 C00Y 120.0(4) . . ?
C00N C015 H015 120.0 . . ?
C00Y C015 H015 120.0 . . ?
C01A C016 N00A 119.7(3) . . ?
C01A C016 C01H 118.1(4) . . ?
C01H C016 N00A 122.2(3) . . ?
C00T C017 C012 121.3(4) . . ?
C00T C017 H017 119.3 . . ?
C012 C017 H017 119.3 . . ?
C00F C018 C00X 120.5(4) . . ?
C00F C018 H018 119.7 . . ?
C00X C018 H018 119.7 . . ?
C01F C019 C01I 123.9(4) . . ?
C01F C019 C01U 117.5(4) . . ?
C01U C019 C01I 118.5(4) . . ?
C016 C01A H01A 119.5 . . ?
C01G C01A C016 121.1(4) . . ?
C01G C01A H01A 119.5 . . ?
O003 C01B C00U 121.0(4) . . ?
C026 C01B O003 116.1(4) . . ?
C026 C01B C00U 122.8(4) . . ?
C00P C01C C01J 108.5(3) . . ?
C00P C01C C01L 120.7(4) . . ?
C01L C01C C01J 130.7(4) . . ?
C00K C01D H01D 119.2 . . ?
C00M C01D C00K 121.5(4) . . ?
C00M C01D H01D 119.2 . . ?
C00G C01E H01E 119.5 . . ?
C025 C01E C00G 121.0(4) . . ?
C025 C01E H01E 119.5 . . ?
C019 C01F O003 120.7(4) . . ?
C028 C01F O003 115.5(4) . . ?
C028 C01F C019 123.7(4) . . ?
C00S C01G C01A 120.2(4) . . ?
C00S C01G H01G 119.9 . . ?
C01A C01G H01G 119.9 . . ?
C016 C01H H01H 119.7 . . ?
C01P C01H C016 120.6(4) . . ?
C01P C01H H01H 119.7 . . ?
C00U C01I C00P 109.3(3) . . ?
C00U C01I C010 113.6(3) . . ?
C00U C01I C019 109.0(4) . . ?
C010 C01I C00P 101.0(3) . . ?
C019 C01I C00P 110.6(3) . . ?
C019 C01I C010 113.0(3) . . ?
C010 C01J C01C 108.6(3) . . ?
C010 C01J C01W 121.1(4) . . ?
C01W C01J C01C 130.3(4) . . ?
C013 C01K H01K 119.7 . . ?
C01V C01K C013 120.5(4) . . ?
C01V C01K H01K 119.7 . . ?
C01C C01L H01L 120.4 . . ?
C01C C01L C01M 119.2(4) . . ?
C01M C01L H01L 120.4 . . ?
C00I C01M C01L 120.3(4) . . ?
C00I C01M H01M 119.8 . . ?
C01L C01M H01M 119.8 . . ?
C021 C01N H01N 120.1 . . ?
C029 C01N H01N 120.1 . . ?
C029 C01N C021 119.7(4) . . ?
C014 C01O H01O 119.7 . . ?
C023 C01O C014 120.7(4) . . ?
C023 C01O H01O 119.7 . . ?
C00S C01P H01P 119.7 . . ?
C01H C01P C00S 120.6(4) . . ?
C01H C01P H01P 119.7 . . ?
C00V C01Q H01Q 119.6 . . ?
C01R C01Q C00V 120.8(4) . . ?
C01R C01Q H01Q 119.6 . . ?
C00T C01R H01R 119.6 . . ?
C01Q C01R C00T 120.7(4) . . ?
C01Q C01R H01R 119.6 . . ?
C011 C01S H01S 119.9 . . ?
C011 C01S C01X 120.2(4) . . ?
C01X C01S H01S 119.9 . . ?
O006 C01T C01Z 125.4(4) . . ?
O006 C01T C023 115.5(3) . . ?
C01Z C01T C023 119.1(4) . . ?
C00W C01U C019 120.2(4) . . ?
C00W C01U H01U 119.9 . . ?
C019 C01U H01U 119.9 . . ?
C00M C01V H01V 119.8 . . ?
C01K C01V C00M 120.5(4) . . ?
C01K C01V H01V 119.8 . . ?
C01J C01W H01W 120.3 . . ?
C01J C01W C02D 119.3(4) . . ?
C02D C01W H01W 120.3 . . ?
O007 C01X C01S 115.3(4) . . ?
O007 C01X C025 124.6(4) . . ?
C025 C01X C01S 120.0(4) . . ?
C029 C01Y H01Y 120.1 . . ?
C02A C01Y H01Y 120.1 . . ?
C02A C01Y C029 119.8(4) . . ?
C00Z C01Z H01Z 119.9 . . ?
C01T C01Z C00Z 120.2(4) . . ?
C01T C01Z H01Z 119.9 . . ?
C024 C020 H020 120.4 . . ?
C02B C020 H020 120.4 . . ?
C02B C020 C024 119.2(4) . . ?
C00R C021 C01N 120.6(4) . . ?
C00R C021 H021 119.7 . . ?
C01N C021 H021 119.7 . . ?
C00W C022 H022 119.4 . . ?
C028 C022 C00W 121.2(4) . . ?
C028 C022 H022 119.4 . . ?
C01O C023 C01T 121.0(4) . . ?
C01O C023 H023 119.5 . . ?
C01T C023 H023 119.5 . . ?
C00O C024 C020 121.3(4) . . ?
C00O C024 H024 119.4 . . ?
C020 C024 H024 119.4 . . ?
C01E C025 H025 120.2 . . ?
C01X C025 C01E 119.5(4) . . ?
C01X C025 H025 120.2 . . ?
C01B C026 H026 120.1 . . ?
C027 C026 C01B 119.8(4) . . ?
C027 C026 H026 120.1 . . ?
C00E C027 H027 119.7 . . ?
C026 C027 C00E 120.5(4) . . ?
C026 C027 H027 119.7 . . ?
C01F C028 C022 118.8(4) . . ?
C01F C028 H028 120.6 . . ?
C022 C028 H028 120.6 . . ?
O009 C029 C01N 124.9(4) . . ?
O009 C029 C01Y 114.9(4) . . ?
C01N C029 C01Y 120.2(4) . . ?
C00R C02A H02A 119.7 . . ?
C01Y C02A C00R 120.5(4) . . ?
C01Y C02A H02A 119.7 . . ?
O00D C02B C020 124.5(4) . . ?
O00D C02B C02I 115.7(4) . . ?
C020 C02B C02I 119.8(4) . . ?
O001 C02C H02B 109.5 . . ?
O001 C02C H02C 109.5 . . ?
O001 C02C H02D 109.5 . . ?
H02B C02C H02C 109.5 . . ?
H02B C02C H02D 109.5 . . ?
H02C C02C H02D 109.5 . . ?
C00J C02D C01W 119.3(4) . . ?
C00J C02D H02E 120.4 . . ?
C01W C02D H02E 120.4 . . ?
C00O C02E H02F 119.8 . . ?
C00O C02E C02I 120.4(4) . . ?
C02I C02E H02F 119.8 . . ?
O004 C02F H02G 109.5 . . ?
O004 C02F H02H 109.5 . . ?
O004 C02F H02I 109.5 . . ?
H02G C02F H02H 109.5 . . ?
H02G C02F H02I 109.5 . . ?
H02H C02F H02I 109.5 . . ?
O002 C02G H02J 109.5 . . ?
O002 C02G H02K 109.5 . . ?
O002 C02G H02L 109.5 . . ?
H02J C02G H02K 109.5 . . ?
H02J C02G H02L 109.5 . . ?
H02K C02G H02L 109.5 . . ?
O005 C02H H02M 109.5 . . ?
O005 C02H H02N 109.5 . . ?
O005 C02H H02O 109.5 . . ?
H02M C02H H02N 109.5 . . ?
H02M C02H H02O 109.5 . . ?
H02N C02H H02O 109.5 . . ?
C02B C02I C02E 120.4(4) . . ?
C02B C02I H02P 119.8 . . ?
C02E C02I H02P 119.8 . . ?
O006 C02J H02Q 109.5 . . ?
O006 C02J H02R 109.5 . . ?
O006 C02J H02S 109.5 . . ?
H02Q C02J H02R 109.5 . . ?
H02Q C02J H02S 109.5 . . ?
H02R C02J H02S 109.5 . . ?
O009 C02K H02T 109.5 . . ?
O009 C02K H02U 109.5 . . ?
O009 C02K H02V 109.5 . . ?
H02T C02K H02U 109.5 . . ?
H02T C02K H02V 109.5 . . ?
H02U C02K H02V 109.5 . . ?
O00D C02L H02W 109.5 . . ?
O00D C02L H02X 109.5 . . ?
O00D C02L H02Y 109.5 . . ?
H02W C02L H02X 109.5 . . ?
H02W C02L H02Y 109.5 . . ?
H02X C02L H02Y 109.5 . . ?
O007 C02M H02Z 109.5 . . ?
O007 C02M H 109.5 . . ?
O007 C02M HA 109.5 . . ?
H02Z C02M H 109.5 . . ?
H02Z C02M HA 109.5 . . ?
H C02M HA 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00V C012 C017 -177.4(4) . . . . ?
O001 C00V C01Q C01R 178.0(4) . . . . ?
O002 C013 C01K C01V 179.8(4) . . . . ?
O003 C01B C026 C027 179.5(4) . . . . ?
O003 C01F C028 C022 178.5(3) . . . . ?
O004 C00Y C015 C00N -178.7(4) . . . . ?
O005 C00S C01G C01A 177.4(4) . . . . ?
O005 C00S C01P C01H -178.9(4) . . . . ?
O006 C01T C01Z C00Z 179.5(4) . . . . ?
O006 C01T C023 C01O -179.2(4) . . . . ?
O007 C01X C025 C01E 177.8(4) . . . . ?
N008 C00F C00N C015 -179.0(3) . . . . ?
N008 C00F C018 C00X 179.6(4) . . . . ?
N008 C00G C011 C01S 177.0(3) . . . . ?
N008 C00G C01E C025 -178.4(3) . . . . ?
N008 C00I C00Q C00P 177.1(3) . . . . ?
N008 C00I C01M C01L -176.5(4) . . . . ?
N00A C00M C01D C00K -178.4(4) . . . . ?
N00A C00M C01V C01K 179.1(4) . . . . ?
N00A C00W C01U C019 179.5(3) . . . . ?
N00A C00W C022 C028 178.8(4) . . . . ?
N00A C016 C01A C01G 178.6(3) . . . . ?
N00A C016 C01H C01P 179.9(4) . . . . ?
N00B C00E C00H C00U 175.7(3) . . . . ?
N00B C00E C027 C026 -175.6(4) . . . . ?
N00B C00R C021 C01N 179.4(4) . . . . ?
N00B C00R C02A C01Y -177.5(4) . . . . ?
N00B C00T C017 C012 177.7(4) . . . . ?
N00B C00T C01R C01Q -177.1(4) . . . . ?
N00C C00J C00L C010 -179.7(3) . . . . ?
N00C C00J C02D C01W -179.4(4) . . . . ?
N00C C00O C024 C020 -172.8(4) . . . . ?
N00C C00O C02E C02I 173.0(4) . . . . ?
N00C C014 C01O C023 178.2(4) . . . . ?
O00D C02B C02I C02E -175.4(5) . . . . ?
C00E N00B C00R C021 71.4(5) . . . . ?
C00E N00B C00R C02A -110.2(4) . . . . ?
C00E N00B C00T C017 -1.5(6) . . . . ?
C00E N00B C00T C01R 177.2(4) . . . . ?
C00E C00H C00U C01B 0.8(5) . . . . ?
C00E C00H C00U C01I -173.7(3) . . . . ?
C00F N008 C00G C011 137.3(4) . . . . ?
C00F N008 C00G C01E -43.4(5) . . . . ?
C00F N008 C00I C00Q 150.4(4) . . . . ?
C00F N008 C00I C01M -31.0(5) . . . . ?
C00F C00N C015 C00Y -0.5(6) . . . . ?
C00G N008 C00F C00N -46.7(5) . . . . ?
C00G N008 C00F C018 133.0(4) . . . . ?
C00G N008 C00I C00Q -32.6(5) . . . . ?
C00G N008 C00I C01M 146.0(4) . . . . ?
C00G C011 C01S C01X 1.1(6) . . . . ?
C00G C01E C025 C01X 1.6(6) . . . . ?
C00H C00E C027 C026 -0.2(6) . . . . ?
C00H C00U C01B O003 -179.2(3) . . . . ?
C00H C00U C01B C026 -2.0(5) . . . . ?
C00H C00U C01I C00P 69.9(4) . . . . ?
C00H C00U C01I C010 -42.1(5) . . . . ?
C00H C00U C01I C019 -169.2(3) . . . . ?
C00I N008 C00F C00N 130.4(4) . . . . ?
C00I N008 C00F C018 -50.0(5) . . . . ?
C00I N008 C00G C011 -39.7(5) . . . . ?
C00I N008 C00G C01E 139.5(4) . . . . ?
C00J N00C C00O C024 -89.3(5) . . . . ?
C00J N00C C00O C02E 96.2(5) . . . . ?
C00J N00C C014 C00Z -16.7(6) . . . . ?
C00J N00C C014 C01O 165.1(4) . . . . ?
C00J C00L C010 C01I 179.1(4) . . . . ?
C00J C00L C010 C01J -1.2(6) . . . . ?
C00K C013 C01K C01V 1.7(6) . . . . ?
C00L C00J C02D C01W 0.8(6) . . . . ?
C00L C010 C01I C00P -179.7(4) . . . . ?
C00L C010 C01I C00U -62.8(5) . . . . ?
C00L C010 C01I C019 62.2(5) . . . . ?
C00L C010 C01J C01C -179.8(3) . . . . ?
C00L C010 C01J C01W 1.4(6) . . . . ?
C00M N00A C00W C01U 155.6(4) . . . . ?
C00M N00A C00W C022 -25.0(5) . . . . ?
C00M N00A C016 C01A -32.9(5) . . . . ?
C00M N00A C016 C01H 145.3(4) . . . . ?
C00N C00F C018 C00X -0.8(6) . . . . ?
C00O N00C C00J C00L -79.7(5) . . . . ?
C00O N00C C00J C02D 100.6(5) . . . . ?
C00O N00C C014 C00Z 169.8(4) . . . . ?
C00O N00C C014 C01O -8.4(6) . . . . ?
C00O C02E C02I C02B -0.9(8) . . . . ?
C00P C01C C01J C010 -0.5(4) . . . . ?
C00P C01C C01J C01W 178.1(4) . . . . ?
C00P C01C C01L C01M 0.3(6) . . . . ?
C00Q C00I C01M C01L 2.1(6) . . . . ?
C00Q C00P C01C C01J -178.1(3) . . . . ?
C00Q C00P C01C C01L 0.3(6) . . . . ?
C00Q C00P C01I C00U 57.9(5) . . . . ?
C00Q C00P C01I C010 178.0(4) . . . . ?
C00Q C00P C01I C019 -62.1(5) . . . . ?
C00R N00B C00E C00H 85.4(4) . . . . ?
C00R N00B C00E C027 -99.1(4) . . . . ?
C00R N00B C00T C017 -176.5(4) . . . . ?
C00R N00B C00T C01R 2.3(6) . . . . ?
C00T N00B C00E C00H -89.7(4) . . . . ?
C00T N00B C00E C027 85.8(5) . . . . ?
C00T N00B C00R C021 -113.6(4) . . . . ?
C00T N00B C00R C02A 64.8(5) . . . . ?
C00U C01B C026 C027 2.2(6) . . . . ?
C00V C012 C017 C00T -0.7(6) . . . . ?
C00V C01Q C01R C00T -0.5(7) . . . . ?
C00W N00A C00M C01D 117.4(4) . . . . ?
C00W N00A C00M C01V -62.1(5) . . . . ?
C00W N00A C016 C01A 140.7(4) . . . . ?
C00W N00A C016 C01H -41.1(5) . . . . ?
C00W C022 C028 C01F 1.9(6) . . . . ?
C00X C00Y C015 C00N -0.9(6) . . . . ?
C00Y C00X C018 C00F -0.6(6) . . . . ?
C00Z C014 C01O C023 0.0(6) . . . . ?
C010 C01J C01W C02D -0.5(6) . . . . ?
C011 C00G C01E C025 0.9(6) . . . . ?
C011 C01S C01X O007 -179.0(4) . . . . ?
C011 C01S C01X C025 1.5(6) . . . . ?
C012 C00V C01Q C01R -1.3(7) . . . . ?
C013 C00K C01D C00M -0.4(6) . . . . ?
C013 C01K C01V C00M -0.9(7) . . . . ?
C014 N00C C00J C00L 106.8(4) . . . . ?
C014 N00C C00J C02D -72.9(5) . . . . ?
C014 N00C C00O C024 84.3(5) . . . . ?
C014 N00C C00O C02E -90.2(5) . . . . ?
C014 C00Z C01Z C01T 0.0(6) . . . . ?
C014 C01O C023 C01T -0.7(7) . . . . ?
C016 N00A C00M C01D -68.6(5) . . . . ?
C016 N00A C00M C01V 111.8(4) . . . . ?
C016 N00A C00W C01U -18.0(6) . . . . ?
C016 N00A C00W C022 161.4(4) . . . . ?
C016 C01A C01G C00S 1.7(6) . . . . ?
C016 C01H C01P C00S 1.4(6) . . . . ?
C017 C00T C01R C01Q 1.7(6) . . . . ?
C018 C00F C00N C015 1.4(6) . . . . ?
C018 C00X C00Y O004 179.1(4) . . . . ?
C018 C00X C00Y C015 1.5(6) . . . . ?
C019 C01F C028 C022 -0.3(6) . . . . ?
C01A C016 C01H C01P -1.8(6) . . . . ?
C01B O003 C01F C019 11.7(5) . . . . ?
C01B O003 C01F C028 -167.0(3) . . . . ?
C01B C00U C01I C00P -104.2(4) . . . . ?
C01B C00U C01I C010 143.8(3) . . . . ?
C01B C00U C01I C019 16.8(5) . . . . ?
C01B C026 C027 C00E -1.0(6) . . . . ?
C01C C00P C00Q C00I 0.4(6) . . . . ?
C01C C00P C01I C00U -121.0(4) . . . . ?
C01C C00P C01I C010 -0.9(4) . . . . ?
C01C C00P C01I C019 119.0(4) . . . . ?
C01C C01J C01W C02D -178.9(4) . . . . ?
C01C C01L C01M C00I -1.5(6) . . . . ?
C01D C00K C013 O002 -179.0(4) . . . . ?
C01D C00K C013 C01K -1.0(6) . . . . ?
C01D C00M C01V C01K -0.5(6) . . . . ?
C01E C00G C011 C01S -2.2(6) . . . . ?
C01F O003 C01B C00U -10.5(5) . . . . ?
C01F O003 C01B C026 172.1(3) . . . . ?
C01F C019 C01I C00P 104.5(4) . . . . ?
C01F C019 C01I C00U -15.7(5) . . . . ?
C01F C019 C01I C010 -143.1(4) . . . . ?
C01F C019 C01U C00W 1.4(5) . . . . ?
C01G C00S C01P C01H 0.7(6) . . . . ?
C01H C016 C01A C01G 0.3(6) . . . . ?
C01I C00P C00Q C00I -178.5(4) . . . . ?
C01I C00P C01C C01J 0.9(4) . . . . ?
C01I C00P C01C C01L 179.3(3) . . . . ?
C01I C00U C01B O003 -4.9(5) . . . . ?
C01I C00U C01B C026 172.3(4) . . . . ?
C01I C010 C01J C01C -0.1(4) . . . . ?
C01I C010 C01J C01W -178.9(4) . . . . ?
C01I C019 C01F O003 2.6(5) . . . . ?
C01I C019 C01F C028 -178.8(4) . . . . ?
C01I C019 C01U C00W 179.0(3) . . . . ?
C01J C010 C01I C00P 0.6(4) . . . . ?
C01J C010 C01I C00U 117.5(4) . . . . ?
C01J C010 C01I C019 -117.6(4) . . . . ?
C01J C01C C01L C01M 178.2(4) . . . . ?
C01J C01W C02D C00J -0.7(6) . . . . ?
C01L C01C C01J C010 -178.7(4) . . . . ?
C01L C01C C01J C01W -0.1(7) . . . . ?
C01M C00I C00Q C00P -1.5(6) . . . . ?
C01P C00S C01G C01A -2.2(6) . . . . ?
C01Q C00V C012 C017 1.9(6) . . . . ?
C01R C00T C017 C012 -1.0(6) . . . . ?
C01S C01X C025 C01E -2.8(6) . . . . ?
C01U C00W C022 C028 -1.8(6) . . . . ?
C01U C019 C01F O003 179.9(3) . . . . ?
C01U C019 C01F C028 -1.4(6) . . . . ?
C01U C019 C01I C00P -72.9(4) . . . . ?
C01U C019 C01I C00U 167.0(3) . . . . ?
C01U C019 C01I C010 39.6(5) . . . . ?
C01V C00M C01D C00K 1.1(6) . . . . ?
C01Z C00Z C014 N00C -177.9(4) . . . . ?
C01Z C00Z C014 C01O 0.3(6) . . . . ?
C01Z C01T C023 C01O 1.0(7) . . . . ?
C020 C02B C02I C02E 3.4(8) . . . . ?
C021 C00R C02A C01Y 0.9(6) . . . . ?
C021 C01N C029 O009 -178.8(4) . . . . ?
C021 C01N C029 C01Y 2.0(7) . . . . ?
C022 C00W C01U C019 0.1(5) . . . . ?
C023 C01T C01Z C00Z -0.6(7) . . . . ?
C024 C00O C02E C02I -1.7(7) . . . . ?
C024 C020 C02B O00D 175.5(4) . . . . ?
C024 C020 C02B C02I -3.3(7) . . . . ?
C027 C00E C00H C00U 0.3(5) . . . . ?
C029 C01N C021 C00R -2.5(7) . . . . ?
C029 C01Y C02A C00R -1.4(7) . . . . ?
C02A C00R C021 C01N 1.0(6) . . . . ?
C02A C01Y C029 O009 -179.4(4) . . . . ?
C02A C01Y C029 C01N -0.1(7) . . . . ?
C02B C020 C024 C00O 0.7(6) . . . . ?
C02C O001 C00V C012 -11.4(6) . . . . ?
C02C O001 C00V C01Q 169.4(4) . . . . ?
C02D C00J C00L C010 0.1(6) . . . . ?
C02E C00O C024 C020 1.8(6) . . . . ?
C02F O004 C00Y C00X 39.5(6) . . . . ?
C02F O004 C00Y C015 -142.8(4) . . . . ?
C02G O002 C013 C00K 0.0(6) . . . . ?
C02G O002 C013 C01K -178.0(4) . . . . ?
C02H O005 C00S C01G 7.1(6) . . . . ?
C02H O005 C00S C01P -173.2(4) . . . . ?
C02J O006 C01T C01Z 0.4(7) . . . . ?
C02J O006 C01T C023 -179.5(5) . . . . ?
C02K O009 C029 C01N -1.9(7) . . . . ?
C02K O009 C029 C01Y 177.4(4) . . . . ?
C02L O00D C02B C020 -2.0(7) . . . . ?
C02L O00D C02B C02I 176.8(5) . . . . ?
C02M O007 C01X C01S 176.4(4) . . . . ?
C02M O007 C01X C025 -4.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
