# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 1854207'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2018-07-06 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26.08 N2 O6'
_chemical_formula_sum            'C34 H27.62 N2 O6'
_chemical_formula_weight         560.20
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   10.4723(7)
_cell_length_b                   12.7127(9)
_cell_length_c                   12.7391(9)
_cell_angle_alpha                113.157(7)
_cell_angle_beta                 97.019(6)
_cell_angle_gamma                110.996(6)
_cell_volume                     1385.74(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4441
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5100
_cell_measurement_theta_min      2.8240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             587
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.792
_diffrn_reflns_theta_min         1.827
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -53.00   0.50    9.00    --    5.00  29.00-180.00   52
  2  ω    -27.00  -1.00   0.50    9.00    --    5.00  29.00-180.00   52
  3  ω    -84.00 -58.00   0.50    9.00    --   -7.70  55.00-180.00   52
  4  ω     -7.00  81.00   0.50    9.00    --   -7.70  55.00 -60.00  176
  5  ω    -80.00 -52.00   0.50    9.00    --   -7.70  55.00  60.00   56
  6  ω    -18.00  74.00   0.50    9.00    --   -7.70  55.00  60.00  184
  7  ω    -28.00  80.00   0.50    9.00    --   -7.70  55.00-180.00  216
  8  ω    -28.00  73.00   0.50    9.00    --   -7.70  29.00  60.00  202
  9  ω    -77.00 -51.00   0.50    9.00    --   -7.70  29.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0041659000
_diffrn_orient_matrix_UB_12      0.0454768000
_diffrn_orient_matrix_UB_13      0.0566549000
_diffrn_orient_matrix_UB_21      -0.0601067000
_diffrn_orient_matrix_UB_22      -0.0476071000
_diffrn_orient_matrix_UB_23      0.0016411000
_diffrn_orient_matrix_UB_31      0.0466771000
_diffrn_orient_matrix_UB_32      -0.0160845000
_diffrn_orient_matrix_UB_33      0.0288957000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4057
_reflns_number_total             6490
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         1.022
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.071
_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)+(0.1682P)²+0.3288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H01H)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=1-
 FVAR(1)
 Sof(H013)=Sof(C4)=Sof(C2)=Sof(C5)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C00Z(H00H,H00I), C010(H01A,H01B), C011(H01C,H01D), C4A(H4AA,H4AB)
3.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00K(H00K), C00M(H00M), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00V(H00V), C5A(H5A)
3.c Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C00Y(H00D,H00E,H00F), C012(H01E,H01F,H01G)
3.d :
 C2A(H2A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.46471(18) 0.39517(17) 0.72584(17) 0.0362(5) Uani 1 1 d . . . . .
O002 O 0.7366(2) 0.50842(17) 0.54577(16) 0.0372(5) Uani 1 1 d . . . . .
O003 O 1.1701(2) 0.36827(19) 0.91397(18) 0.0446(5) Uani 1 1 d . . . . .
O004 O 0.6929(2) 0.15211(19) 0.8503(2) 0.0478(5) Uani 1 1 d . . . . .
O005 O 0.3726(2) 0.9299(2) 0.8124(2) 0.0537(6) Uani 1 1 d . . . . .
O006 O 0.5641(3) 0.8257(2) 0.50764(19) 0.0510(6) Uani 1 1 d . . . . .
N007 N 0.9311(2) 0.2593(2) 0.8812(2) 0.0362(5) Uani 1 1 d . . . . .
N008 N 0.4642(3) 0.8743(2) 0.6580(2) 0.0412(6) Uani 1 1 d . . . . .
C009 C 0.6187(2) 0.6712(2) 0.7917(2) 0.0288(5) Uani 1 1 d . . . . .
C00A C 0.5062(2) 0.8155(2) 0.8156(2) 0.0322(6) Uani 1 1 d . . . . .
C00B C 0.7100(3) 0.5048(2) 0.7557(2) 0.0290(5) Uani 1 1 d . . . . .
C00C C 0.5718(2) 0.7434(2) 0.7493(2) 0.0280(5) Uani 1 1 d . . . . .
C00D C 0.7644(3) 0.3350(2) 0.8204(2) 0.0310(5) Uani 1 1 d . . . . .
C00E C 0.8803(3) 0.4354(2) 0.8211(2) 0.0295(5) Uani 1 1 d . . . . .
C00F C 0.6738(2) 0.5918(2) 0.7198(2) 0.0287(5) Uani 1 1 d . . . . .
C00G C 0.6452(3) 0.6656(2) 0.5727(2) 0.0314(5) Uani 1 1 d . . . . .
H00G H 0.657241 0.665556 0.501550 0.038 Uiso 1 1 calc R . . . .
C00H C 1.0220(3) 0.4508(2) 0.8538(2) 0.0323(6) Uani 1 1 d . . . . .
C00I C 0.5874(2) 0.7400(2) 0.6399(2) 0.0300(5) Uani 1 1 d . . . . .
C00J C 0.9720(3) 0.6229(2) 0.7911(2) 0.0328(6) Uani 1 1 d . . . . .
H00J H 0.956991 0.680839 0.770139 0.039 Uiso 1 1 calc R . . . .
C00K C 0.6050(3) 0.6803(2) 0.9042(2) 0.0331(6) Uani 1 1 d . . . . .
H00K H 0.636850 0.635593 0.934744 0.040 Uiso 1 1 calc R . . . .
C00L C 0.5982(3) 0.4041(2) 0.7566(2) 0.0314(5) Uani 1 1 d . . . . .
C00M C 0.4933(3) 0.8205(2) 0.9232(2) 0.0369(6) Uani 1 1 d . . . . .
H00M H 0.450083 0.867797 0.966529 0.044 Uiso 1 1 calc R . . . .
C00N C 0.6860(3) 0.5899(2) 0.6111(2) 0.0301(5) Uani 1 1 d . . . . .
C00O C 0.4433(3) 0.8788(3) 0.7657(3) 0.0391(6) Uani 1 1 d . . . . .
C00P C 0.8522(3) 0.5217(2) 0.7881(2) 0.0301(5) Uani 1 1 d . . . . .
C00Q C 0.5460(3) 0.7534(3) 0.9677(2) 0.0373(6) Uani 1 1 d . . . . .
H00Q H 0.540126 0.759464 1.041965 0.045 Uiso 1 1 calc R . . . .
C00R C 1.1084(3) 0.6368(2) 0.8240(2) 0.0365(6) Uani 1 1 d . . . . .
H00R H 1.184776 0.704145 0.825492 0.044 Uiso 1 1 calc R . . . .
C00S C 1.1352(3) 0.5508(2) 0.8555(2) 0.0353(6) Uani 1 1 d . . . . .
H00S H 1.228594 0.561093 0.877484 0.042 Uiso 1 1 calc R . . . .
C00T C 1.0501(3) 0.3598(2) 0.8862(2) 0.0344(6) Uani 1 1 d . . . . .
C00U C 0.7897(3) 0.2419(2) 0.8510(2) 0.0356(6) Uani 1 1 d . . . . .
C00V C 0.6270(3) 0.3197(2) 0.7892(2) 0.0333(6) Uani 1 1 d . . . . .
H00V H 0.552028 0.252813 0.789491 0.040 Uiso 1 1 calc R . . . .
C00W C 0.5403(3) 0.8155(2) 0.5956(2) 0.0360(6) Uani 1 1 d . . . . .
C00X C 0.7681(3) 0.5133(3) 0.4416(3) 0.0433(7) Uani 1 1 d . . . . .
H00A H 0.682478 0.494122 0.385706 0.065 Uiso 1 1 calc GR . . . .
H00B H 0.802946 0.451754 0.405035 0.065 Uiso 1 1 calc GR . . . .
H00C H 0.840152 0.597278 0.463931 0.065 Uiso 1 1 calc GR . . . .
C00Y C 0.3476(3) 0.2963(3) 0.7300(3) 0.0485(8) Uani 1 1 d . . . . .
H00D H 0.335942 0.214387 0.672559 0.073 Uiso 1 1 calc GR . . . .
H00E H 0.261036 0.304246 0.711403 0.073 Uiso 1 1 calc GR . . . .
H00F H 0.367465 0.303816 0.808947 0.073 Uiso 1 1 calc GR . . . .
C00Z C 0.9558(3) 0.1619(3) 0.9041(3) 0.0418(7) Uani 1 1 d . . . . .
H00H H 0.886163 0.128159 0.940182 0.050 Uiso 1 1 calc R . . . .
H00I H 1.050973 0.201074 0.960061 0.050 Uiso 1 1 calc R . . . .
C010 C 0.9427(4) 0.0524(3) 0.7875(3) 0.0508(8) Uani 1 1 d . . . . .
H01A H 0.848837 0.015883 0.730619 0.061 Uiso 1 1 calc R . . . .
H01B H 1.014517 0.086229 0.753032 0.061 Uiso 1 1 calc R . . . .
C011 C 0.9622(4) -0.0527(3) 0.8067(3) 0.0571(9) Uani 1 1 d . . . . .
H01C H 0.894389 -0.082586 0.845879 0.069 Uiso 1 1 calc R . . . .
H01D H 0.940161 -0.124082 0.729211 0.069 Uiso 1 1 calc R . . . .
C012 C 1.1111(4) -0.0097(3) 0.8808(4) 0.0617(9) Uani 1 1 d . . . . .
H01E H 1.179248 0.023761 0.844507 0.093 Uiso 1 1 calc GR . . . .
H01F H 1.118885 -0.080916 0.885150 0.093 Uiso 1 1 calc GR . . . .
H01G H 1.130443 0.055638 0.960120 0.093 Uiso 1 1 calc GR . . . .
C013 C 0.4056(5) 0.9400(4) 0.6077(4) 0.0703(11) Uani 1 1 d . . . . .
H013 H 0.485(10) 0.986(8) 0.569(8) 0.084 Uiso 0.480(8) 1 d R . P A 1
H01H H 0.391(9) 1.009(8) 0.670(8) 0.084 Uiso 0.520(8) 1 d R . P A 2
C4 C 0.2406(11) 0.8328(8) 0.5324(8) 0.068(3) Uiso 0.480(8) 1 d . . P A 1
C2 C 0.0154(11) 0.8275(10) 0.4444(10) 0.083(3) Uiso 0.480(8) 1 d . . P A 1
C5 C 0.1508(14) 0.7907(12) 0.5007(11) 0.099(4) Uiso 0.480(8) 1 d . . P A 1
C4A C 0.2951(9) 0.8638(8) 0.4894(8) 0.075(2) Uiso 0.520(8) 1 d . . P A 2
H4AA H 0.258695 0.774191 0.468555 0.090 Uiso 0.520(8) 1 calc R . P A 2
H4AB H 0.339947 0.875982 0.430109 0.090 Uiso 0.520(8) 1 calc R . P A 2
C5A C 0.1699(14) 0.8960(12) 0.4821(12) 0.118(4) Uiso 0.520(8) 1 d . . P A 2
H5A H 0.157812 0.919504 0.422407 0.141 Uiso 0.520(8) 1 calc R . P A 2
C2A C 0.0846(15) 0.8987(13) 0.5327(13) 0.119(4) Uiso 0.520(8) 1 d . . P A 2
H2A H 0.016595 0.900901 0.573066 0.143 Uiso 0.520(8) 1 calc R . 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 C00L 1.356(3) . ?
O001 C00Y 1.432(3) . ?
O002 C00N 1.367(3) . ?
O002 C00X 1.425(3) . ?
O003 C00T 1.217(3) . ?
O004 C00U 1.221(3) . ?
O005 C00O 1.214(3) . ?
O006 C00W 1.222(3) . ?
N007 C00T 1.401(3) . ?
N007 C00U 1.396(3) . ?
N007 C00Z 1.477(3) . ?
N008 C00O 1.398(4) . ?
N008 C00W 1.393(4) . ?
N008 C013 1.475(4) . ?
C009 C00C 1.422(3) . ?
C009 C00F 1.419(3) . ?
C009 C00K 1.421(3) . ?
C00A C00C 1.417(3) . ?
C00A C00M 1.373(4) . ?
C00A C00O 1.472(4) . ?
C00B C00F 1.493(3) . ?
C00B C00L 1.396(3) . ?
C00B C00P 1.410(3) . ?
C00C C00I 1.409(3) . ?
C00D C00E 1.408(3) . ?
C00D C00U 1.478(3) . ?
C00D C00V 1.366(4) . ?
C00E C00H 1.411(3) . ?
C00E C00P 1.424(3) . ?
C00F C00N 1.398(4) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.376(4) . ?
C00G C00N 1.400(3) . ?
C00H C00S 1.383(4) . ?
C00H C00T 1.478(4) . ?
C00I C00W 1.477(4) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.423(3) . ?
C00J C00R 1.365(4) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.357(4) . ?
C00L C00V 1.403(4) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.412(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.404(4) . ?
C00S H00S 0.9300 . ?
C00V H00V 0.9300 . ?
C00X H00A 0.9600 . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C00Y H00D 0.9600 . ?
C00Y H00E 0.9600 . ?
C00Y H00F 0.9600 . ?
C00Z H00H 0.9700 . ?
C00Z H00I 0.9700 . ?
C00Z C010 1.533(4) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C011 1.525(4) . ?
C011 H01C 0.9700 . ?
C011 H01D 0.9700 . ?
C011 C012 1.498(5) . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C013 H013 1.12(9) . ?
C013 H01H 1.00(9) . ?
C013 C4 1.626(11) . ?
C013 C4A 1.473(9) . ?
C4 C5 0.843(12) . ?
C2 C5 1.798(16) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.510(15) . ?
C5A H5A 0.9300 . ?
C5A C2A 1.167(16) . ?
C2A H2A 0.9300 . ?

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
C00L O001 C00Y 118.1(2) . . ?
C00N O002 C00X 118.3(2) . . ?
C00T N007 C00Z 117.9(2) . . ?
C00U N007 C00T 124.5(2) . . ?
C00U N007 C00Z 117.6(2) . . ?
C00O N008 C013 118.0(3) . . ?
C00W N008 C00O 124.9(2) . . ?
C00W N008 C013 117.0(3) . . ?
C00F C009 C00C 119.2(2) . . ?
C00F C009 C00K 122.9(2) . . ?
C00K C009 C00C 117.9(2) . . ?
C00C C00A C00O 120.0(2) . . ?
C00M C00A C00C 120.3(2) . . ?
C00M C00A C00O 119.5(2) . . ?
C00L C00B C00F 118.3(2) . . ?
C00L C00B C00P 119.7(2) . . ?
C00P C00B C00F 122.0(2) . . ?
C00A C00C C009 119.9(2) . . ?
C00I C00C C009 119.6(2) . . ?
C00I C00C C00A 120.4(2) . . ?
C00E C00D C00U 120.1(2) . . ?
C00V C00D C00E 121.1(2) . . ?
C00V C00D C00U 118.8(2) . . ?
C00D C00E C00H 120.8(2) . . ?
C00D C00E C00P 118.8(2) . . ?
C00H C00E C00P 120.4(2) . . ?
C009 C00F C00B 120.5(2) . . ?
C00N C00F C009 119.3(2) . . ?
C00N C00F C00B 120.1(2) . . ?
C00I C00G H00G 119.9 . . ?
C00I C00G C00N 120.2(2) . . ?
C00N C00G H00G 119.9 . . ?
C00E C00H C00T 120.0(2) . . ?
C00S C00H C00E 120.3(2) . . ?
C00S C00H C00T 119.7(2) . . ?
C00C C00I C00W 120.1(2) . . ?
C00G C00I C00C 120.6(2) . . ?
C00G C00I C00W 119.3(2) . . ?
C00P C00J H00J 119.3 . . ?
C00R C00J H00J 119.3 . . ?
C00R C00J C00P 121.4(2) . . ?
C009 C00K H00K 119.5 . . ?
C00Q C00K C009 120.9(2) . . ?
C00Q C00K H00K 119.5 . . ?
O001 C00L C00B 116.3(2) . . ?
O001 C00L C00V 123.5(2) . . ?
C00B C00L C00V 120.2(2) . . ?
C00A C00M H00M 120.2 . . ?
C00A C00M C00Q 119.6(2) . . ?
C00Q C00M H00M 120.2 . . ?
O002 C00N C00F 115.6(2) . . ?
O002 C00N C00G 123.4(2) . . ?
C00F C00N C00G 121.0(2) . . ?
O005 C00O N008 120.4(3) . . ?
O005 C00O C00A 122.6(3) . . ?
N008 C00O C00A 117.0(2) . . ?
C00B C00P C00E 119.6(2) . . ?
C00B C00P C00J 123.0(2) . . ?
C00J C00P C00E 117.4(2) . . ?
C00K C00Q C00M 121.3(2) . . ?
C00K C00Q H00Q 119.4 . . ?
C00M C00Q H00Q 119.4 . . ?
C00J C00R H00R 119.5 . . ?
C00J C00R C00S 120.9(2) . . ?
C00S C00R H00R 119.5 . . ?
C00H C00S C00R 119.7(2) . . ?
C00H C00S H00S 120.1 . . ?
C00R C00S H00S 120.1 . . ?
O003 C00T N007 120.2(2) . . ?
O003 C00T C00H 122.5(2) . . ?
N007 C00T C00H 117.2(2) . . ?
O004 C00U N007 119.9(2) . . ?
O004 C00U C00D 122.7(2) . . ?
N007 C00U C00D 117.4(2) . . ?
C00D C00V C00L 120.5(2) . . ?
C00D C00V H00V 119.7 . . ?
C00L C00V H00V 119.7 . . ?
O006 C00W N008 120.6(2) . . ?
O006 C00W C00I 122.6(2) . . ?
N008 C00W C00I 116.8(2) . . ?
O002 C00X H00A 109.5 . . ?
O002 C00X H00B 109.5 . . ?
O002 C00X H00C 109.5 . . ?
H00A C00X H00B 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
O001 C00Y H00D 109.5 . . ?
O001 C00Y H00E 109.5 . . ?
O001 C00Y H00F 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
N007 C00Z H00H 109.4 . . ?
N007 C00Z H00I 109.4 . . ?
N007 C00Z C010 111.0(2) . . ?
H00H C00Z H00I 108.0 . . ?
C010 C00Z H00H 109.4 . . ?
C010 C00Z H00I 109.4 . . ?
C00Z C010 H01A 109.1 . . ?
C00Z C010 H01B 109.1 . . ?
H01A C010 H01B 107.8 . . ?
C011 C010 C00Z 112.6(3) . . ?
C011 C010 H01A 109.1 . . ?
C011 C010 H01B 109.1 . . ?
C010 C011 H01C 108.9 . . ?
C010 C011 H01D 108.9 . . ?
H01C C011 H01D 107.8 . . ?
C012 C011 C010 113.2(3) . . ?
C012 C011 H01C 108.9 . . ?
C012 C011 H01D 108.9 . . ?
C011 C012 H01E 109.5 . . ?
C011 C012 H01F 109.5 . . ?
C011 C012 H01G 109.5 . . ?
H01E C012 H01F 109.5 . . ?
H01E C012 H01G 109.5 . . ?
H01F C012 H01G 109.5 . . ?
N008 C013 H013 108(4) . . ?
N008 C013 H01H 112(5) . . ?
N008 C013 C4 102.5(4) . . ?
C4 C013 H013 125(5) . . ?
C4A C013 N008 118.8(4) . . ?
C4A C013 H01H 117(5) . . ?
C5 C4 C013 167.4(13) . . ?
C4 C5 C2 132.8(14) . . ?
C013 C4A H4AA 108.6 . . ?
C013 C4A H4AB 108.6 . . ?
C013 C4A C5A 114.7(8) . . ?
H4AA C4A H4AB 107.6 . . ?
C5A C4A H4AA 108.6 . . ?
C5A C4A H4AB 108.6 . . ?
C4A C5A H5A 112.1 . . ?
C2A C5A C4A 135.8(13) . . ?
C2A C5A H5A 112.1 . . ?
C5A C2A H2A 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00L C00V C00D -179.3(2) . . . . ?
N007 C00Z C010 C011 -177.9(3) . . . . ?
N008 C013 C4 C5 134(6) . . . . ?
N008 C013 C4A C5A 135.5(7) . . . . ?
C009 C00C C00I C00G 1.2(3) . . . . ?
C009 C00C C00I C00W -179.4(2) . . . . ?
C009 C00F C00N O002 -178.4(2) . . . . ?
C009 C00F C00N C00G 0.3(4) . . . . ?
C009 C00K C00Q C00M 1.5(4) . . . . ?
C00A C00C C00I C00G -177.1(2) . . . . ?
C00A C00C C00I C00W 2.3(3) . . . . ?
C00A C00M C00Q C00K -2.3(4) . . . . ?
C00B C00F C00N O002 -2.1(3) . . . . ?
C00B C00F C00N C00G 176.5(2) . . . . ?
C00B C00L C00V C00D 0.0(4) . . . . ?
C00C C009 C00F C00B -173.8(2) . . . . ?
C00C C009 C00F C00N 2.4(3) . . . . ?
C00C C009 C00K C00Q 1.5(4) . . . . ?
C00C C00A C00M C00Q 0.1(4) . . . . ?
C00C C00A C00O O005 171.9(2) . . . . ?
C00C C00A C00O N008 -6.0(4) . . . . ?
C00C C00I C00W O006 172.7(2) . . . . ?
C00C C00I C00W N008 -8.3(4) . . . . ?
C00D C00E C00H C00S -179.2(2) . . . . ?
C00D C00E C00H C00T 0.9(4) . . . . ?
C00D C00E C00P C00B 0.0(4) . . . . ?
C00D C00E C00P C00J 179.3(2) . . . . ?
C00E C00D C00U O004 -179.1(2) . . . . ?
C00E C00D C00U N007 0.8(4) . . . . ?
C00E C00D C00V C00L 0.1(4) . . . . ?
C00E C00H C00S C00R -0.3(4) . . . . ?
C00E C00H C00T O003 179.3(2) . . . . ?
C00E C00H C00T N007 0.8(4) . . . . ?
C00F C009 C00C C00A 175.1(2) . . . . ?
C00F C009 C00C C00I -3.2(3) . . . . ?
C00F C009 C00K C00Q -177.2(2) . . . . ?
C00F C00B C00L O001 -0.9(3) . . . . ?
C00F C00B C00L C00V 179.7(2) . . . . ?
C00F C00B C00P C00E -179.7(2) . . . . ?
C00F C00B C00P C00J 1.0(4) . . . . ?
C00G C00I C00W O006 -7.9(4) . . . . ?
C00G C00I C00W N008 171.1(2) . . . . ?
C00H C00E C00P C00B -180.0(2) . . . . ?
C00H C00E C00P C00J -0.6(3) . . . . ?
C00I C00G C00N O002 176.2(2) . . . . ?
C00I C00G C00N C00F -2.3(4) . . . . ?
C00J C00R C00S C00H -0.2(4) . . . . ?
C00K C009 C00C C00A -3.6(3) . . . . ?
C00K C009 C00C C00I 178.1(2) . . . . ?
C00K C009 C00F C00B 4.9(4) . . . . ?
C00K C009 C00F C00N -178.9(2) . . . . ?
C00L C00B C00F C009 65.8(3) . . . . ?
C00L C00B C00F C00N -110.4(3) . . . . ?
C00L C00B C00P C00E 0.2(4) . . . . ?
C00L C00B C00P C00J -179.1(2) . . . . ?
C00M C00A C00C C009 2.9(4) . . . . ?
C00M C00A C00C C00I -178.9(2) . . . . ?
C00M C00A C00O O005 -4.3(4) . . . . ?
C00M C00A C00O N008 177.8(2) . . . . ?
C00N C00G C00I C00C 1.5(4) . . . . ?
C00N C00G C00I C00W -177.8(2) . . . . ?
C00O N008 C00W O006 -173.6(3) . . . . ?
C00O N008 C00W C00I 7.4(4) . . . . ?
C00O N008 C013 C4 -85.2(5) . . . . ?
C00O N008 C013 C4A -117.9(6) . . . . ?
C00O C00A C00C C009 -173.3(2) . . . . ?
C00O C00A C00C C00I 5.0(3) . . . . ?
C00O C00A C00M C00Q 176.2(2) . . . . ?
C00P C00B C00F C009 -114.3(3) . . . . ?
C00P C00B C00F C00N 69.5(3) . . . . ?
C00P C00B C00L O001 179.2(2) . . . . ?
C00P C00B C00L C00V -0.2(4) . . . . ?
C00P C00E C00H C00S 0.7(4) . . . . ?
C00P C00E C00H C00T -179.1(2) . . . . ?
C00P C00J C00R C00S 0.3(4) . . . . ?
C00R C00J C00P C00B 179.4(2) . . . . ?
C00R C00J C00P C00E 0.1(4) . . . . ?
C00S C00H C00T O003 -0.6(4) . . . . ?
C00S C00H C00T N007 -179.1(2) . . . . ?
C00T N007 C00U O004 -179.1(2) . . . . ?
C00T N007 C00U C00D 1.0(4) . . . . ?
C00T N007 C00Z C010 -89.7(3) . . . . ?
C00T C00H C00S C00R 179.6(2) . . . . ?
C00U N007 C00T O003 179.7(2) . . . . ?
C00U N007 C00T C00H -1.8(4) . . . . ?
C00U N007 C00Z C010 87.6(3) . . . . ?
C00U C00D C00E C00H -1.7(4) . . . . ?
C00U C00D C00E C00P 178.3(2) . . . . ?
C00U C00D C00V C00L -178.4(2) . . . . ?
C00V C00D C00E C00H 179.8(2) . . . . ?
C00V C00D C00E C00P -0.1(4) . . . . ?
C00V C00D C00U O004 -0.6(4) . . . . ?
C00V C00D C00U N007 179.3(2) . . . . ?
C00W N008 C00O O005 -178.4(3) . . . . ?
C00W N008 C00O C00A -0.4(4) . . . . ?
C00W N008 C013 C4 96.7(5) . . . . ?
C00W N008 C013 C4A 64.0(6) . . . . ?
C00X O002 C00N C00F -172.5(2) . . . . ?
C00X O002 C00N C00G 9.0(4) . . . . ?
C00Y O001 C00L C00B -177.6(2) . . . . ?
C00Y O001 C00L C00V 1.7(4) . . . . ?
C00Z N007 C00T O003 -3.2(4) . . . . ?
C00Z N007 C00T C00H 175.3(2) . . . . ?
C00Z N007 C00U O004 3.7(4) . . . . ?
C00Z N007 C00U C00D -176.1(2) . . . . ?
C00Z C010 C011 C012 -66.2(4) . . . . ?
C013 N008 C00O O005 3.7(4) . . . . ?
C013 N008 C00O C00A -178.4(3) . . . . ?
C013 N008 C00W O006 4.4(4) . . . . ?
C013 N008 C00W C00I -174.6(3) . . . . ?
C013 C4 C5 C2 38(8) . . . . ?
C013 C4A C5A C2A -57(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.452
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1854208'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2018-07-06 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2018-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C50 H48 N2 O6), C H O, C H4 O0.62, 0.38(O)'
_chemical_formula_sum            'C102 H104 N4 O14'
_chemical_formula_weight         1609.89
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2870(13)
_cell_length_b                   13.2979(16)
_cell_length_c                   27.850(4)
_cell_angle_alpha                86.660(13)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4542.7(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.260
_cell_measurement_theta_min      3.530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.2130
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25172
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4690
_reflns_number_total             12376
_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 (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         0.472
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         12376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.1070
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2667
_refine_ls_wR_factor_ref         0.3490
_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, All O(H) groups
2. Others
 Sof(O03C)=Sof(O0)=1-FVAR(1)
 Sof(O039)=Sof(O03B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C01G(H01G), C01Y(H01Y), C023(H023), C02A(H02Z), C02C(H02), C02L(H02L),
 C02O(H5AA), C02Q(H02Q)
3.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C019(H019), C01B(H01B), C01H(H01H), C01M(H01M),
 C01N(H01N), C01O(H01O), C01W(H01W), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C024(H024), C027(H027), C029(H029), C02B(H02D), C02D(H0AA),
 C02E(H1AA), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H2AA), C02J(H3AA),
 C02M(H4AA), C02N(H02N), C02R(H02R), C02S(H7AA)
3.c Idealised Me refined as rotating group:
 C01Q(H01A,H01C,H01D), C026(H02A,H02B,H02C), C02K(H02E,H02I,H02J), C02P(H6AA,H,
 HA), C02T(H02K,H02M,H02O), C02U(H8AA,HB,HC), C02V(H02P,H02S,H02T), C02W(H9AA,
 HD,HE), C02X(H0BA,HF,HG), C02Y(H02U,H02V,H02W), C02Z(H02X,H02Y,HH), C030(H03M,
 H03N,H03O), C031(H03A,H03B,H03C), C032(H03P,H03Q,H03R), C033(H03D,H03E,H03F),
 C034(H03G,H03H,H03I), C035(H03S,H03T,H03U), C036(H03V,H03W,H03X), C037(H03J,
 H03K,H03L), C038(H03Y,HI,HJ), C03C(H1BA,HM,HN)
3.d Idealised tetrahedral OH refined as rotating group:
 O039(H039), O03B(H03)
;
_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 0.9382(3) 0.1019(4) 0.3428(2) 0.0857(16) Uani 1 1 d . . . . .
O002 O 0.4367(3) 0.3985(4) 0.1571(2) 0.0861(16) Uani 1 1 d . . . . .
O003 O 0.0673(3) 0.3451(4) 0.2368(2) 0.0974(19) Uani 1 1 d . . . . .
O004 O 0.5661(3) 0.1547(4) 0.2626(2) 0.0982(19) Uani 1 1 d . . . . .
N005 N -0.0276(4) 0.4852(4) 0.2160(2) 0.0650(16) Uani 1 1 d . . . . .
O006 O 1.2894(5) -0.2939(5) 0.4177(2) 0.1051(19) Uani 1 1 d . . . . .
O007 O 0.5210(4) 0.6028(4) 0.1940(2) 0.1030(18) Uani 1 1 d . . . . .
O008 O 1.0192(4) -0.1029(5) 0.3059(2) 0.1016(18) Uani 1 1 d . . . . .
O009 O 0.7884(5) 0.7933(5) 0.0817(2) 0.1063(19) Uani 1 1 d . . . . .
N00A N 0.4723(4) 0.0147(4) 0.2841(2) 0.0693(16) Uani 1 1 d . . . . .
O00B O -0.1244(4) 0.6231(4) 0.1946(3) 0.131(3) Uani 1 1 d . . . . .
O00C O 0.3758(4) -0.1248(4) 0.3052(3) 0.124(2) Uani 1 1 d . . . . .
C00D C 0.1603(4) 0.4687(5) 0.1884(2) 0.0589(18) Uani 1 1 d . . . . .
N00E N 1.2105(5) -0.2875(5) 0.4902(3) 0.0859(19) Uani 1 1 d . . . . .
C00F C 0.6600(5) 0.0311(5) 0.3121(3) 0.0593(18) Uani 1 1 d . . . . .
N00G N 0.7102(5) 0.7875(5) 0.0090(3) 0.085(2) Uani 1 1 d . . . . .
C00H C 0.3441(5) 0.4516(5) 0.1609(3) 0.068(2) Uani 1 1 d . . . . .
C00I C 0.1522(5) 0.5646(5) 0.1657(3) 0.0620(19) Uani 1 1 d . . . . .
C00J C 0.6535(5) -0.0643(5) 0.3341(3) 0.0614(18) Uani 1 1 d . . . . .
C00K C 0.2530(5) 0.4115(5) 0.1861(3) 0.067(2) Uani 1 1 d . . . . .
H00K H 0.255619 0.347184 0.201073 0.080 Uiso 1 1 calc R U . . .
C00L C 0.5288(6) 0.6227(5) 0.1467(4) 0.074(2) Uani 1 1 d . . . . .
C00M C 0.8424(5) -0.0467(5) 0.3604(3) 0.070(2) Uani 1 1 d . . . . .
C00N C 0.7537(5) 0.0890(5) 0.3137(3) 0.067(2) Uani 1 1 d . . . . .
H00N H 0.756774 0.153144 0.298575 0.080 Uiso 1 1 calc R U . . .
C00O C 0.8437(5) 0.0477(6) 0.3388(3) 0.068(2) Uani 1 1 d . . . . .
C00P C 0.7472(5) -0.1047(5) 0.3590(3) 0.076(2) Uani 1 1 d . . . . .
C00Q C 0.5427(5) 0.6693(5) 0.0462(3) 0.0673(19) Uani 1 1 d . . . . .
O00R O 1.1339(5) -0.2812(6) 0.5640(3) 0.139(3) Uani 1 1 d . . . . .
C00S C 0.0645(5) 0.4271(6) 0.2158(3) 0.067(2) Uani 1 1 d . . . . .
C00T C 0.2473(5) 0.6048(5) 0.1411(3) 0.069(2) Uani 1 1 d . . . . .
C00U C 1.0290(6) -0.1229(5) 0.3532(4) 0.079(2) Uani 1 1 d . . . . .
C00V C 0.3421(5) 0.5474(5) 0.1405(3) 0.069(2) Uani 1 1 d . . . . .
C00W C 0.5661(5) 0.0735(6) 0.2837(3) 0.069(2) Uani 1 1 d . . . . .
C00X C 1.1183(6) -0.1977(5) 0.4214(3) 0.070(2) Uani 1 1 d . . . . .
C00Y C 0.6192(6) 0.6971(6) 0.0785(3) 0.076(2) Uani 1 1 d . . . . .
C00Z C 0.0559(5) 0.6195(5) 0.1665(3) 0.076(2) Uani 1 1 d . . . . .
C010 C -0.1304(6) 0.4727(5) 0.2913(3) 0.075(2) Uani 1 1 d . . . . .
C011 C 0.3060(5) 0.1143(6) 0.2780(3) 0.073(2) Uani 1 1 d . . . . .
C012 C 0.4450(6) 0.5925(6) 0.1165(4) 0.078(2) Uani 1 1 d . . . . .
C013 C 0.5559(5) -0.1202(6) 0.3329(3) 0.076(2) Uani 1 1 d . . . . .
C014 C 0.3802(5) 0.0554(5) 0.2559(3) 0.065(2) Uani 1 1 d . . . . .
O015 O 0.6334(5) 0.7806(6) -0.0638(3) 0.143(3) Uani 1 1 d . . . . .
C016 C -0.1930(5) 0.3848(5) 0.2217(3) 0.073(2) Uani 1 1 d . . . . .
C017 C 0.9443(6) -0.0927(6) 0.3826(4) 0.077(2) Uani 1 1 d . . . . .
C018 C 1.0438(5) -0.1692(5) 0.4539(3) 0.069(2) Uani 1 1 d . . . . .
C019 C 0.8699(8) -0.0724(7) 0.4619(3) 0.101(3) Uani 1 1 d . . . . .
H019 H 0.811705 -0.034751 0.449311 0.122 Uiso 1 1 calc R U . . .
C01A C 0.4617(6) -0.0794(6) 0.3065(3) 0.084(2) Uani 1 1 d . . . . .
C01B C -0.2232(7) 0.4364(6) 0.3156(3) 0.092(3) Uani 1 1 d . . . . .
H01B H -0.233462 0.452459 0.347382 0.111 Uiso 1 1 calc R U . . .
C01C C -0.1210(5) 0.4457(5) 0.2446(3) 0.0655(19) Uani 1 1 d . . . . .
C01D C 0.4484(6) 0.6078(6) 0.0693(4) 0.080(2) Uani 1 1 d . . . . .
C01E C 0.9502(6) -0.1090(6) 0.4315(4) 0.090(3) Uani 1 1 d . . . . .
C01F C 1.2830(6) -0.4578(8) 0.5106(3) 0.085(2) Uani 1 1 d . . . . .
C01G C 1.1920(6) -0.5077(7) 0.4862(4) 0.094(3) Uani 1 1 d . . . . .
H01G H 1.146840 -0.454669 0.470529 0.113 Uiso 1 1 calc R U . . .
C01H C -0.2980(6) 0.3794(7) 0.2951(4) 0.090(3) Uani 1 1 d . . . . .
H01H H -0.359494 0.357808 0.312249 0.108 Uiso 1 1 calc R U . . .
C01I C 1.1305(6) -0.2541(6) 0.5227(4) 0.083(2) Uani 1 1 d . . . . .
C01J C 1.2954(6) -0.3530(8) 0.5115(3) 0.082(2) Uani 1 1 d . . . . .
C01K C -0.0387(6) 0.5782(6) 0.1932(3) 0.084(2) Uani 1 1 d . . . . .
C01L C 0.3681(6) 0.0271(6) 0.2097(4) 0.082(2) Uani 1 1 d . . . . .
C01M C 0.6213(6) 0.6766(6) 0.1252(4) 0.091(2) Uani 1 1 d . . . . .
H01M H 0.679756 0.695750 0.143833 0.109 Uiso 1 1 calc R U . . .
C01N C 1.1201(6) -0.1759(6) 0.3742(4) 0.092(3) Uani 1 1 d . . . . .
H01N H 1.178620 -0.194431 0.355547 0.111 Uiso 1 1 calc R U . . .
C01O C -0.2834(6) 0.3532(6) 0.2491(4) 0.091(3) Uani 1 1 d . . . . .
H01O H -0.335392 0.312966 0.235337 0.109 Uiso 1 1 calc R U . . .
C01P C 1.2152(7) -0.2638(7) 0.4422(4) 0.096(3) Uani 1 1 d . . . . .
C01Q C 0.4411(5) 0.2981(6) 0.1760(4) 0.100(3) Uani 1 1 d . . . . .
H01A H 0.386986 0.259061 0.160620 0.150 Uiso 1 1 calc R U . . .
H01C H 0.427336 0.296093 0.209989 0.150 Uiso 1 1 calc R U . . .
H01D H 0.511901 0.270762 0.170310 0.150 Uiso 1 1 calc R U . . .
C01R C 0.7148(7) 0.7641(7) 0.0555(4) 0.093(3) Uani 1 1 d . . . . .
C01S C 0.6297(6) 0.7545(7) -0.0237(4) 0.087(3) Uani 1 1 d . . . . .
C01T C 1.0435(7) -0.1894(7) 0.5014(4) 0.097(3) Uani 1 1 d . . . . .
C01U C 0.7963(5) 0.8531(7) -0.0108(3) 0.075(2) Uani 1 1 d . . . . .
C01V C 0.7841(6) 0.9566(7) -0.0111(3) 0.083(2) Uani 1 1 d . . . . .
C01W C 0.2172(6) 0.1479(6) 0.2505(4) 0.087(2) Uani 1 1 d . . . . .
H01W H 0.166695 0.190038 0.264042 0.104 Uiso 1 1 calc R U . . .
C01X C 1.3803(7) -0.3073(8) 0.5326(3) 0.091(2) Uani 1 1 d . . . . .
C01Y C 0.6914(6) 1.0075(7) 0.0148(4) 0.099(3) Uani 1 1 d . . . . .
H01Y H 0.645847 0.955149 0.030785 0.119 Uiso 1 1 calc R U . . .
C01Z C 0.7378(6) -0.2016(6) 0.3804(4) 0.108(3) Uani 1 1 d . . . . .
H01Z H 0.797444 -0.230502 0.396425 0.129 Uiso 1 1 calc R U . . .
C020 C 0.2018(6) 0.1216(7) 0.2052(4) 0.093(3) Uani 1 1 d . . . . .
H020 H 0.140086 0.143135 0.188179 0.112 Uiso 1 1 calc R U . . .
C021 C 0.3693(8) 0.5722(7) 0.0382(3) 0.102(3) Uani 1 1 d . . . . .
H021 H 0.311401 0.533595 0.050423 0.122 Uiso 1 1 calc R U . . .
C022 C 0.2368(6) 0.7019(6) 0.1195(3) 0.102(3) Uani 1 1 d . . . . .
H022 H 0.296511 0.730709 0.103418 0.122 Uiso 1 1 calc R U . . .
C023 C 0.3221(6) 0.1460(7) 0.3288(4) 0.096(3) Uani 1 1 d . . . . .
H023 H 0.396219 0.127224 0.338783 0.115 Uiso 1 1 calc R U . . .
C024 C 0.2778(7) 0.0628(7) 0.1842(3) 0.097(3) Uani 1 1 d . . . . .
H024 H 0.268686 0.046677 0.152399 0.117 Uiso 1 1 calc R U . . .
C025 C 0.5422(7) 0.6888(6) -0.0020(4) 0.091(2) Uani 1 1 d . . . . .
C026 C 0.9398(6) 0.2030(6) 0.3232(4) 0.104(3) Uani 1 1 d . . . . .
H02A H 0.931786 0.203574 0.288872 0.155 Uiso 1 1 calc R U . . .
H02B H 1.007756 0.233832 0.330892 0.155 Uiso 1 1 calc R U . . .
H02C H 0.881012 0.239782 0.336536 0.155 Uiso 1 1 calc R U . . .
C027 C 0.0510(6) 0.7145(7) 0.1452(4) 0.109(3) Uani 1 1 d . . . . .
H027 H -0.013013 0.751443 0.146664 0.131 Uiso 1 1 calc R U . . .
C028 C 0.8794(7) 0.8080(8) -0.0329(3) 0.095(3) Uani 1 1 d . . . . .
C029 C 0.5518(7) -0.2137(6) 0.3554(4) 0.108(3) Uani 1 1 d . . . . .
H029 H 0.487300 -0.250328 0.355358 0.129 Uiso 1 1 calc R U . . .
C02A C -0.1786(6) 0.3549(7) 0.1704(3) 0.097(3) Uani 1 1 d . . . . .
H02Z H -0.104397 0.373264 0.160411 0.117 Uiso 1 1 calc R U . . .
C02B C 1.4568(7) -0.3719(11) 0.5579(4) 0.121(3) Uani 1 1 d . . . . .
H02D H 1.514394 -0.345304 0.574777 0.145 Uiso 1 1 calc R U . . .
C02C C -0.0479(8) 0.5367(8) 0.3152(4) 0.110(3) Uani 1 1 d . . . . .
H02 H 0.004962 0.557679 0.290189 0.133 Uiso 1 1 calc R U . . .
C02D C 0.9465(8) 0.9715(12) -0.0574(4) 0.134(4) Uani 1 1 d . . . . .
H0AA H 0.998475 1.012470 -0.072985 0.161 Uiso 1 1 calc R U . . .
C02E C 0.9575(7) 0.8687(10) -0.0574(4) 0.123(4) Uani 1 1 d . . . . .
H1AA H 1.015211 0.839947 -0.073346 0.147 Uiso 1 1 calc R U . . .
C02F C 0.6437(7) -0.2553(7) 0.3785(4) 0.136(4) Uani 1 1 d . . . . .
H02F H 0.640538 -0.320234 0.392689 0.163 Uiso 1 1 calc R U . . .
C02G C 1.3607(8) -0.5153(8) 0.5339(4) 0.113(3) Uani 1 1 d . . . . .
H02G H 1.356419 -0.585161 0.533851 0.135 Uiso 1 1 calc R U . . .
C02H C 1.4432(9) -0.4728(11) 0.5568(4) 0.130(4) Uani 1 1 d . . . . .
H02H H 1.493807 -0.514754 0.572688 0.156 Uiso 1 1 calc R U . . .
C02I C 0.8628(7) 1.0143(7) -0.0354(4) 0.116(3) Uani 1 1 d . . . . .
H2AA H 0.857326 1.084145 -0.036558 0.139 Uiso 1 1 calc R U . . .
C02J C 0.1418(7) 0.7567(7) 0.1210(4) 0.124(4) Uani 1 1 d . . . . .
H3AA H 0.137842 0.821076 0.106200 0.149 Uiso 1 1 calc R U . . .
C02K C 1.1076(6) -0.1313(8) 0.2750(4) 0.126(3) Uani 1 1 d . . . . .
H02E H 1.090319 -0.111608 0.242167 0.189 Uiso 1 1 calc R U . . .
H02I H 1.117890 -0.202911 0.278270 0.189 Uiso 1 1 calc R U . . .
H02J H 1.173190 -0.098084 0.284102 0.189 Uiso 1 1 calc R U . . .
C02L C 0.4514(7) -0.0365(8) 0.1838(4) 0.112(3) Uani 1 1 d . . . . .
H02L H 0.504814 -0.058765 0.208336 0.135 Uiso 1 1 calc R U . . .
C02M C 0.4646(7) 0.6536(7) -0.0316(4) 0.110(3) Uani 1 1 d . . . . .
H4AA H 0.467990 0.667451 -0.064672 0.133 Uiso 1 1 calc R U . . .
C02N C 0.8790(7) -0.0931(8) 0.5099(5) 0.131(4) Uani 1 1 d . . . . .
H02N H 0.827405 -0.066318 0.529989 0.157 Uiso 1 1 calc R U . . .
C02O C 0.8966(7) 0.6975(11) -0.0318(4) 0.124(4) Uani 1 1 d . . . . .
H5AA H 0.834619 0.666479 -0.014479 0.149 Uiso 1 1 calc R U . . .
C02P C 0.6082(7) 0.6337(8) 0.2254(4) 0.132(4) Uani 1 1 d . . . . .
H6AA H 0.676023 0.606518 0.214950 0.198 Uiso 1 1 calc R U . . .
H H 0.593485 0.608921 0.257793 0.198 Uiso 1 1 calc R U . . .
HA H 0.612485 0.705850 0.224055 0.198 Uiso 1 1 calc R U . . .
C02Q C 1.3969(7) -0.1970(9) 0.5309(4) 0.116(3) Uani 1 1 d . . . . .
H02Q H 1.335430 -0.165840 0.513187 0.139 Uiso 1 1 calc R U . . .
C02R C 0.9640(7) -0.1542(8) 0.5312(4) 0.115(3) Uani 1 1 d . . . . .
H02R H 0.965633 -0.169703 0.564151 0.138 Uiso 1 1 calc R U . . .
C02S C 0.3780(8) 0.5949(8) -0.0105(5) 0.137(4) Uani 1 1 d . . . . .
H7AA H 0.324822 0.570721 -0.030655 0.165 Uiso 1 1 calc R U . . .
C02T C 1.1207(8) -0.5674(9) 0.5222(4) 0.150(4) Uani 1 1 d . . . . .
H02K H 1.159609 -0.625687 0.534824 0.224 Uiso 1 1 calc R U . . .
H02M H 1.055582 -0.588176 0.506531 0.224 Uiso 1 1 calc R U . . .
H02O H 1.101814 -0.525912 0.548062 0.224 Uiso 1 1 calc R U . . .
C02U C 0.7310(8) 1.0770(10) 0.0522(5) 0.156(4) Uani 1 1 d . . . . .
H8AA H 0.772118 1.039058 0.076340 0.234 Uiso 1 1 calc R U . . .
HB H 0.669680 1.107688 0.066955 0.234 Uiso 1 1 calc R U . . .
HC H 0.776363 1.128481 0.037135 0.234 Uiso 1 1 calc R U . . .
C02V C 1.2305(8) -0.5759(10) 0.4474(5) 0.152(4) Uani 1 1 d . . . . .
H02P H 1.276480 -0.538275 0.424988 0.228 Uiso 1 1 calc R U . . .
H02S H 1.168621 -0.600806 0.430690 0.228 Uiso 1 1 calc R U . . .
H02T H 1.270644 -0.631557 0.462004 0.228 Uiso 1 1 calc R U . . .
C02W C 0.0150(8) 0.4750(10) 0.3532(5) 0.156(4) Uani 1 1 d . . . . .
H9AA H -0.034916 0.437453 0.373820 0.234 Uiso 1 1 calc R U . . .
HD H 0.057186 0.519168 0.372020 0.234 Uiso 1 1 calc R U . . .
HE H 0.062760 0.429387 0.338034 0.234 Uiso 1 1 calc R U . . .
C02X C 0.6212(8) 1.0685(10) -0.0223(5) 0.170(5) Uani 1 1 d . . . . .
H0BA H 0.662856 1.123965 -0.036104 0.256 Uiso 1 1 calc R U . . .
HF H 0.557979 1.093584 -0.006660 0.256 Uiso 1 1 calc R U . . .
HG H 0.599106 1.025850 -0.047166 0.256 Uiso 1 1 calc R U . . .
C02Y C 0.3109(10) 0.2589(9) 0.3317(5) 0.174(5) Uani 1 1 d . . . . .
H02U H 0.376068 0.291388 0.319727 0.261 Uiso 1 1 calc R U . . .
H02V H 0.299644 0.274437 0.364543 0.261 Uiso 1 1 calc R U . . .
H02W H 0.249951 0.282380 0.312615 0.261 Uiso 1 1 calc R U . . .
C02Z C 0.2433(9) 0.0893(12) 0.3626(4) 0.181(6) Uani 1 1 d . . . . .
H02X H 0.174820 0.081772 0.346583 0.271 Uiso 1 1 calc R U . . .
H02Y H 0.232715 0.126385 0.390772 0.271 Uiso 1 1 calc R U . . .
HH H 0.272570 0.024073 0.371688 0.271 Uiso 1 1 calc R U . . .
C030 C -0.2556(10) 0.4122(12) 0.1369(4) 0.195(6) Uani 1 1 d . . . . .
H03M H -0.323984 0.420829 0.152801 0.292 Uiso 1 1 calc R U . . .
H03N H -0.266775 0.375421 0.108643 0.292 Uiso 1 1 calc R U . . .
H03O H -0.225176 0.477084 0.127801 0.292 Uiso 1 1 calc R U . . .
C031 C 0.4052(11) -0.1290(10) 0.1657(6) 0.209(7) Uani 1 1 d . . . . .
H03A H 0.385534 -0.174465 0.192343 0.313 Uiso 1 1 calc R U . . .
H03B H 0.458139 -0.160452 0.146150 0.313 Uiso 1 1 calc R U . . .
H03C H 0.341628 -0.112502 0.146791 0.313 Uiso 1 1 calc R U . . .
C032 C -0.1898(10) 0.2424(10) 0.1675(5) 0.183(6) Uani 1 1 d . . . . .
H03P H -0.131782 0.209167 0.185250 0.275 Uiso 1 1 calc R U . . .
H03Q H -0.186142 0.225587 0.134472 0.275 Uiso 1 1 calc R U . . .
H03R H -0.258423 0.220835 0.180935 0.275 Uiso 1 1 calc R U . . .
C033 C 0.5142(9) 0.0240(10) 0.1460(5) 0.168(5) Uani 1 1 d . . . . .
H03D H 0.464692 0.052972 0.122341 0.252 Uiso 1 1 calc R U . . .
H03E H 0.564789 -0.018996 0.130784 0.252 Uiso 1 1 calc R U . . .
H03F H 0.553145 0.076815 0.160621 0.252 Uiso 1 1 calc R U . . .
C034 C 1.4023(11) -0.1509(11) 0.5793(6) 0.202(6) Uani 1 1 d . . . . .
H03G H 1.338571 -0.169472 0.597675 0.302 Uiso 1 1 calc R U . . .
H03H H 1.405911 -0.078897 0.574616 0.302 Uiso 1 1 calc R U . . .
H03I H 1.465964 -0.175156 0.596301 0.302 Uiso 1 1 calc R U . . .
C035 C 0.9034(11) 0.6492(12) -0.0792(6) 0.211(7) Uani 1 1 d . . . . .
H03S H 0.840567 0.667472 -0.098245 0.316 Uiso 1 1 calc R U . . .
H03T H 0.906039 0.577304 -0.073672 0.316 Uiso 1 1 calc R U . . .
H03U H 0.967943 0.671989 -0.095943 0.316 Uiso 1 1 calc R U . . .
C036 C -0.0951(12) 0.6302(10) 0.3322(7) 0.221(7) Uani 1 1 d . . . . .
H03V H -0.125715 0.669359 0.305465 0.331 Uiso 1 1 calc R U . . .
H03W H -0.039170 0.668534 0.346847 0.331 Uiso 1 1 calc R U . . .
H03X H -0.151043 0.613696 0.355384 0.331 Uiso 1 1 calc R U . . .
C037 C 1.5004(12) -0.1648(10) 0.5042(6) 0.213(7) Uani 1 1 d . . . . .
H03J H 1.550390 -0.220356 0.504681 0.319 Uiso 1 1 calc R U . . .
H03K H 1.533204 -0.109637 0.519648 0.319 Uiso 1 1 calc R U . . .
H03L H 1.483030 -0.144075 0.471523 0.319 Uiso 1 1 calc R U . . .
C038 C 0.9994(13) 0.6625(10) -0.0043(7) 0.220(7) Uani 1 1 d . . . . .
H03Y H 1.062649 0.682116 -0.022749 0.330 Uiso 1 1 calc R U . . .
HI H 0.998065 0.590499 0.001000 0.330 Uiso 1 1 calc R U . . .
HJ H 1.001640 0.692927 0.026119 0.330 Uiso 1 1 calc R U . . .
O039 O -0.119(2) 0.938(2) 0.1552(13) 0.307(14) Uiso 0.62(3) 1 d . . P A 1
H039 H -0.075826 0.980296 0.163417 0.460 Uiso 1 1 calc R U . . .
C03A C -0.2036(16) 0.8906(17) 0.2094(8) 0.292(11) Uani 1 1 d . . . . .
H03Z H -0.262317 0.849547 0.198890 0.437 Uiso 1 1 calc R U . A 1
HK H -0.232696 0.946992 0.225166 0.437 Uiso 1 1 calc R U . A 1
HL H -0.158314 0.851346 0.231436 0.437 Uiso 1 1 calc R U . A 1
O03B O 0.3696(19) -0.464(2) 0.3048(14) 0.282(13) Uiso 0.62(3) 1 d . . P A 1
H03 H 0.332797 -0.510717 0.316148 0.422 Uiso 1 1 calc R U . . .
C03C C 0.2981(16) -0.3824(16) 0.2869(8) 0.280(10) Uani 1 1 d . . . . .
H1BA H 0.257036 -0.403957 0.260051 0.420 Uiso 1 1 calc R U . A 1
HM H 0.341023 -0.324566 0.276907 0.420 Uiso 1 1 calc R U . A 1
HN H 0.249151 -0.365028 0.311998 0.420 Uiso 1 1 calc R U . A 1
O03C O 0.386(2) -0.435(2) 0.3485(13) 0.203(16) Uiso 0.38(3) 1 d . . P A 2
O0 O -0.131(2) 0.967(2) 0.1969(15) 0.205(15) Uiso 0.38(3) 1 d . . 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 C00O 1.375(7) . ?
O001 C026 1.421(8) . ?
O002 C00H 1.347(7) . ?
O002 C01Q 1.407(8) . ?
O003 C00S 1.208(7) . ?
O004 C00W 1.199(7) . ?
N005 C00S 1.370(8) . ?
N005 C01C 1.476(8) . ?
N005 C01K 1.364(8) . ?
O006 C01P 1.219(10) . ?
O007 C00L 1.332(9) . ?
O007 C02P 1.456(9) . ?
O008 C00U 1.334(10) . ?
O008 C02K 1.449(9) . ?
O009 C01R 1.240(9) . ?
N00A C00W 1.393(8) . ?
N00A C014 1.463(8) . ?
N00A C01A 1.371(9) . ?
O00B C01K 1.212(7) . ?
O00C C01A 1.218(7) . ?
C00D C00I 1.393(8) . ?
C00D C00K 1.373(8) . ?
C00D C00S 1.492(8) . ?
N00E C01I 1.426(11) . ?
N00E C01J 1.462(9) . ?
N00E C01P 1.356(11) . ?
C00F C00J 1.379(8) . ?
C00F C00N 1.387(8) . ?
C00F C00W 1.491(9) . ?
N00G C01R 1.315(11) . ?
N00G C01S 1.431(11) . ?
N00G C01U 1.458(9) . ?
C00H C00K 1.410(8) . ?
C00H C00V 1.364(9) . ?
C00I C00T 1.441(8) . ?
C00I C00Z 1.391(8) . ?
C00J C00P 1.432(9) . ?
C00J C013 1.412(8) . ?
C00K H00K 0.9300 . ?
C00L C012 1.402(11) . ?
C00L C01M 1.454(10) . ?
C00M C00O 1.360(9) . ?
C00M C00P 1.403(9) . ?
C00M C017 1.511(10) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.403(9) . ?
C00P C01Z 1.393(10) . ?
C00Q C00Y 1.367(10) . ?
C00Q C01D 1.537(10) . ?
C00Q C025 1.350(10) . ?
O00R C01I 1.184(9) . ?
C00T C00V 1.393(8) . ?
C00T C022 1.399(9) . ?
C00U C017 1.398(11) . ?
C00U C01N 1.429(11) . ?
C00V C012 1.535(9) . ?
C00X C018 1.357(10) . ?
C00X C01N 1.327(10) . ?
C00X C01P 1.571(11) . ?
C00Y C01M 1.314(10) . ?
C00Y C01R 1.586(11) . ?
C00Z C01K 1.469(9) . ?
C00Z C027 1.365(9) . ?
C010 C01B 1.397(10) . ?
C010 C01C 1.374(10) . ?
C010 C02C 1.504(11) . ?
C011 C014 1.372(10) . ?
C011 C01W 1.392(10) . ?
C011 C023 1.511(11) . ?
C012 C01D 1.321(10) . ?
C013 C01A 1.459(10) . ?
C013 C029 1.360(9) . ?
C014 C01L 1.370(10) . ?
O015 C01S 1.152(9) . ?
C016 C01C 1.381(10) . ?
C016 C01O 1.398(10) . ?
C016 C02A 1.515(11) . ?
C017 C01E 1.370(11) . ?
C018 C01E 1.514(11) . ?
C018 C01T 1.336(11) . ?
C019 H019 0.9300 . ?
C019 C01E 1.405(11) . ?
C019 C02N 1.352(13) . ?
C01B H01B 0.9300 . ?
C01B C01H 1.341(11) . ?
C01D C021 1.402(11) . ?
C01F C01G 1.485(11) . ?
C01F C01J 1.403(11) . ?
C01F C02G 1.363(11) . ?
C01G H01G 0.9800 . ?
C01G C02T 1.520(11) . ?
C01G C02V 1.527(13) . ?
C01H H01H 0.9300 . ?
C01H C01O 1.360(11) . ?
C01I C01T 1.475(12) . ?
C01J C01X 1.358(11) . ?
C01L C024 1.386(10) . ?
C01L C02L 1.533(11) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01Q H01A 0.9600 . ?
C01Q H01C 0.9600 . ?
C01Q H01D 0.9600 . ?
C01S C025 1.491(11) . ?
C01T C02R 1.380(11) . ?
C01U C01V 1.384(10) . ?
C01U C028 1.351(11) . ?
C01V C01Y 1.527(12) . ?
C01V C02I 1.387(10) . ?
C01W H01W 0.9300 . ?
C01W C020 1.343(11) . ?
C01X C02B 1.433(13) . ?
C01X C02Q 1.478(12) . ?
C01Y H01Y 0.9800 . ?
C01Y C02U 1.513(13) . ?
C01Y C02X 1.539(13) . ?
C01Z H01Z 0.9300 . ?
C01Z C02F 1.361(10) . ?
C020 H020 0.9300 . ?
C020 C024 1.371(11) . ?
C021 H021 0.9300 . ?
C021 C02S 1.377(13) . ?
C022 H022 0.9300 . ?
C022 C02J 1.379(10) . ?
C023 H023 0.9800 . ?
C023 C02Y 1.514(13) . ?
C023 C02Z 1.520(12) . ?
C024 H024 0.9300 . ?
C025 C02M 1.362(11) . ?
C026 H02A 0.9600 . ?
C026 H02B 0.9600 . ?
C026 H02C 0.9600 . ?
C027 H027 0.9300 . ?
C027 C02J 1.402(10) . ?
C028 C02E 1.405(12) . ?
C028 C02O 1.483(13) . ?
C029 H029 0.9300 . ?
C029 C02F 1.397(10) . ?
C02A H02Z 0.9800 . ?
C02A C030 1.504(13) . ?
C02A C032 1.509(13) . ?
C02B H02D 0.9300 . ?
C02B C02H 1.354(13) . ?
C02C H02 0.9800 . ?
C02C C02W 1.515(13) . ?
C02C C036 1.475(14) . ?
C02D H0AA 0.9300 . ?
C02D C02E 1.374(13) . ?
C02D C02I 1.340(13) . ?
C02E H1AA 0.9300 . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C02H 1.340(13) . ?
C02H H02H 0.9300 . ?
C02I H2AA 0.9300 . ?
C02J H3AA 0.9300 . ?
C02K H02E 0.9600 . ?
C02K H02I 0.9600 . ?
C02K H02J 0.9600 . ?
C02L H02L 0.9800 . ?
C02L C031 1.471(13) . ?
C02L C033 1.502(13) . ?
C02M H4AA 0.9300 . ?
C02M C02S 1.426(12) . ?
C02N H02N 0.9300 . ?
C02N C02R 1.431(12) . ?
C02O H5AA 0.9800 . ?
C02O C035 1.503(15) . ?
C02O C038 1.535(15) . ?
C02P H6AA 0.9600 . ?
C02P H 0.9600 . ?
C02P HA 0.9600 . ?
C02Q H02Q 0.9800 . ?
C02Q C034 1.516(15) . ?
C02Q C037 1.522(14) . ?
C02R H02R 0.9300 . ?
C02S H7AA 0.9300 . ?
C02T H02K 0.9600 . ?
C02T H02M 0.9600 . ?
C02T H02O 0.9600 . ?
C02U H8AA 0.9600 . ?
C02U HB 0.9600 . ?
C02U HC 0.9600 . ?
C02V H02P 0.9600 . ?
C02V H02S 0.9600 . ?
C02V H02T 0.9600 . ?
C02W H9AA 0.9600 . ?
C02W HD 0.9600 . ?
C02W HE 0.9600 . ?
C02X H0BA 0.9600 . ?
C02X HF 0.9600 . ?
C02X HG 0.9600 . ?
C02Y H02U 0.9600 . ?
C02Y H02V 0.9600 . ?
C02Y H02W 0.9600 . ?
C02Z H02X 0.9600 . ?
C02Z H02Y 0.9600 . ?
C02Z HH 0.9600 . ?
C030 H03M 0.9600 . ?
C030 H03N 0.9600 . ?
C030 H03O 0.9600 . ?
C031 H03A 0.9600 . ?
C031 H03B 0.9600 . ?
C031 H03C 0.9600 . ?
C032 H03P 0.9600 . ?
C032 H03Q 0.9600 . ?
C032 H03R 0.9600 . ?
C033 H03D 0.9600 . ?
C033 H03E 0.9600 . ?
C033 H03F 0.9600 . ?
C034 H03G 0.9600 . ?
C034 H03H 0.9600 . ?
C034 H03I 0.9600 . ?
C035 H03S 0.9600 . ?
C035 H03T 0.9600 . ?
C035 H03U 0.9600 . ?
C036 H03V 0.9600 . ?
C036 H03W 0.9600 . ?
C036 H03X 0.9600 . ?
C037 H03J 0.9600 . ?
C037 H03K 0.9600 . ?
C037 H03L 0.9600 . ?
C038 H03Y 0.9600 . ?
C038 HI 0.9600 . ?
C038 HJ 0.9600 . ?
O039 H039 0.8200 . ?
O039 C03A 1.91(4) . ?
C03A H03Z 0.9600 . ?
C03A HK 0.9600 . ?
C03A HL 0.9600 . ?
O03B H03 0.8200 . ?
O03B C03C 1.46(2) . ?
C03C H1BA 0.9600 . ?
C03C HM 0.9600 . ?
C03C HN 0.9600 . ?

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
C00O O001 C026 118.0(5) . . ?
C00H O002 C01Q 119.6(5) . . ?
C00S N005 C01C 117.5(6) . . ?
C01K N005 C00S 125.2(5) . . ?
C01K N005 C01C 117.2(5) . . ?
C00L O007 C02P 119.6(6) . . ?
C00U O008 C02K 118.3(7) . . ?
C00W N00A C014 116.5(6) . . ?
C01A N00A C00W 125.4(6) . . ?
C01A N00A C014 118.0(5) . . ?
C00I C00D C00S 118.6(6) . . ?
C00K C00D C00I 122.3(5) . . ?
C00K C00D C00S 119.2(6) . . ?
C01I N00E C01J 115.7(7) . . ?
C01P N00E C01I 126.3(7) . . ?
C01P N00E C01J 118.0(7) . . ?
C00J C00F C00N 122.2(6) . . ?
C00J C00F C00W 120.0(6) . . ?
C00N C00F C00W 117.8(6) . . ?
C01R N00G C01S 126.3(7) . . ?
C01R N00G C01U 116.4(7) . . ?
C01S N00G C01U 117.4(7) . . ?
O002 C00H C00K 121.7(6) . . ?
O002 C00H C00V 117.7(5) . . ?
C00V C00H C00K 120.6(6) . . ?
C00D C00I C00T 117.5(5) . . ?
C00Z C00I C00D 121.4(6) . . ?
C00Z C00I C00T 121.1(6) . . ?
C00F C00J C00P 118.5(6) . . ?
C00F C00J C013 120.7(6) . . ?
C013 C00J C00P 120.8(6) . . ?
C00D C00K C00H 119.1(6) . . ?
C00D C00K H00K 120.4 . . ?
C00H C00K H00K 120.4 . . ?
O007 C00L C012 119.5(6) . . ?
O007 C00L C01M 121.8(8) . . ?
C012 C00L C01M 118.6(9) . . ?
C00O C00M C00P 119.5(6) . . ?
C00O C00M C017 120.9(6) . . ?
C00P C00M C017 119.5(6) . . ?
C00F C00N H00N 121.0 . . ?
C00F C00N C00O 117.9(6) . . ?
C00O C00N H00N 121.0 . . ?
O001 C00O C00N 121.0(6) . . ?
C00M C00O O001 116.7(6) . . ?
C00M C00O C00N 122.4(6) . . ?
C00M C00P C00J 119.5(6) . . ?
C01Z C00P C00J 116.8(6) . . ?
C01Z C00P C00M 123.6(7) . . ?
C00Y C00Q C01D 113.6(8) . . ?
C025 C00Q C00Y 127.8(7) . . ?
C025 C00Q C01D 118.6(7) . . ?
O003 C00S N005 120.9(6) . . ?
O003 C00S C00D 121.6(6) . . ?
N005 C00S C00D 117.5(6) . . ?
C00V C00T C00I 119.7(6) . . ?
C00V C00T C022 124.3(6) . . ?
C022 C00T C00I 116.0(6) . . ?
O008 C00U C017 117.6(6) . . ?
O008 C00U C01N 122.8(8) . . ?
C017 C00U C01N 119.6(9) . . ?
C00H C00V C00T 120.6(5) . . ?
C00H C00V C012 119.8(6) . . ?
C00T C00V C012 119.6(6) . . ?
O004 C00W N00A 119.6(6) . . ?
O004 C00W C00F 124.2(6) . . ?
N00A C00W C00F 116.2(7) . . ?
C018 C00X C01P 115.9(8) . . ?
C01N C00X C018 128.1(8) . . ?
C01N C00X C01P 116.0(9) . . ?
C00Q C00Y C01R 114.2(8) . . ?
C01M C00Y C00Q 128.1(8) . . ?
C01M C00Y C01R 117.7(9) . . ?
C00I C00Z C01K 120.0(7) . . ?
C027 C00Z C00I 120.3(6) . . ?
C027 C00Z C01K 119.6(6) . . ?
C01B C010 C02C 121.6(9) . . ?
C01C C010 C01B 115.2(7) . . ?
C01C C010 C02C 123.2(7) . . ?
C014 C011 C01W 116.5(8) . . ?
C014 C011 C023 122.1(7) . . ?
C01W C011 C023 121.3(8) . . ?
C00L C012 C00V 117.6(8) . . ?
C01D C012 C00L 122.7(7) . . ?
C01D C012 C00V 119.5(8) . . ?
C00J C013 C01A 120.3(7) . . ?
C029 C013 C00J 119.3(6) . . ?
C029 C013 C01A 120.4(6) . . ?
C011 C014 N00A 118.3(8) . . ?
C011 C014 C01L 123.1(7) . . ?
C01L C014 N00A 118.4(7) . . ?
C01C C016 C01O 114.9(8) . . ?
C01C C016 C02A 123.7(7) . . ?
C01O C016 C02A 121.4(7) . . ?
C00U C017 C00M 120.1(8) . . ?
C01E C017 C00M 119.2(8) . . ?
C01E C017 C00U 120.6(8) . . ?
C00X C018 C01E 113.5(8) . . ?
C01T C018 C00X 128.1(8) . . ?
C01T C018 C01E 118.4(8) . . ?
C01E C019 H019 120.7 . . ?
C02N C019 H019 120.7 . . ?
C02N C019 C01E 118.6(10) . . ?
N00A C01A C013 117.2(6) . . ?
O00C C01A N00A 120.6(6) . . ?
O00C C01A C013 122.1(7) . . ?
C010 C01B H01B 118.6 . . ?
C01H C01B C010 122.7(8) . . ?
C01H C01B H01B 118.6 . . ?
C010 C01C N005 118.1(6) . . ?
C010 C01C C016 125.2(6) . . ?
C016 C01C N005 116.7(7) . . ?
C012 C01D C00Q 119.2(8) . . ?
C012 C01D C021 123.7(8) . . ?
C021 C01D C00Q 117.1(8) . . ?
C017 C01E C018 119.9(8) . . ?
C017 C01E C019 121.5(9) . . ?
C019 C01E C018 118.7(9) . . ?
C01J C01F C01G 124.1(7) . . ?
C02G C01F C01G 119.4(10) . . ?
C02G C01F C01J 116.5(8) . . ?
C01F C01G H01G 107.6 . . ?
C01F C01G C02T 111.2(8) . . ?
C01F C01G C02V 113.0(7) . . ?
C02T C01G H01G 107.6 . . ?
C02T C01G C02V 109.7(9) . . ?
C02V C01G H01G 107.6 . . ?
C01B C01H H01H 120.2 . . ?
C01B C01H C01O 119.6(7) . . ?
C01O C01H H01H 120.2 . . ?
N00E C01I C01T 116.2(9) . . ?
O00R C01I N00E 120.2(7) . . ?
O00R C01I C01T 123.5(9) . . ?
C01F C01J N00E 119.0(7) . . ?
C01X C01J N00E 116.9(9) . . ?
C01X C01J C01F 124.1(7) . . ?
N005 C01K C00Z 117.3(6) . . ?
O00B C01K N005 120.5(6) . . ?
O00B C01K C00Z 122.2(7) . . ?
C014 C01L C024 117.6(8) . . ?
C014 C01L C02L 123.9(8) . . ?
C024 C01L C02L 118.4(10) . . ?
C00L C01M H01M 121.3 . . ?
C00Y C01M C00L 117.4(8) . . ?
C00Y C01M H01M 121.3 . . ?
C00U C01N H01N 121.1 . . ?
C00X C01N C00U 117.9(8) . . ?
C00X C01N H01N 121.1 . . ?
C016 C01O H01O 118.8 . . ?
C01H C01O C016 122.3(8) . . ?
C01H C01O H01O 118.8 . . ?
O006 C01P N00E 121.1(9) . . ?
O006 C01P C00X 123.8(10) . . ?
N00E C01P C00X 115.1(9) . . ?
O002 C01Q H01A 109.5 . . ?
O002 C01Q H01C 109.5 . . ?
O002 C01Q H01D 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01A C01Q H01D 109.5 . . ?
H01C C01Q H01D 109.5 . . ?
O009 C01R N00G 123.2(8) . . ?
O009 C01R C00Y 119.3(10) . . ?
N00G C01R C00Y 117.5(8) . . ?
N00G C01S C025 115.8(9) . . ?
O015 C01S N00G 120.2(7) . . ?
O015 C01S C025 124.0(9) . . ?
C018 C01T C01I 118.3(9) . . ?
C018 C01T C02R 122.8(9) . . ?
C02R C01T C01I 118.9(9) . . ?
C01V C01U N00G 119.7(7) . . ?
C028 C01U N00G 116.6(8) . . ?
C028 C01U C01V 123.2(7) . . ?
C01U C01V C01Y 123.1(6) . . ?
C01U C01V C02I 116.6(8) . . ?
C02I C01V C01Y 120.2(9) . . ?
C011 C01W H01W 118.8 . . ?
C020 C01W C011 122.3(8) . . ?
C020 C01W H01W 118.8 . . ?
C01J C01X C02B 116.5(9) . . ?
C01J C01X C02Q 124.1(9) . . ?
C02B C01X C02Q 119.4(9) . . ?
C01V C01Y H01Y 108.5 . . ?
C01V C01Y C02X 109.4(9) . . ?
C02U C01Y C01V 113.0(7) . . ?
C02U C01Y H01Y 108.5 . . ?
C02U C01Y C02X 108.9(10) . . ?
C02X C01Y H01Y 108.5 . . ?
C00P C01Z H01Z 119.1 . . ?
C02F C01Z C00P 121.9(7) . . ?
C02F C01Z H01Z 119.1 . . ?
C01W C020 H020 120.3 . . ?
C01W C020 C024 119.4(8) . . ?
C024 C020 H020 120.3 . . ?
C01D C021 H021 120.3 . . ?
C02S C021 C01D 119.5(9) . . ?
C02S C021 H021 120.3 . . ?
C00T C022 H022 118.6 . . ?
C02J C022 C00T 122.7(7) . . ?
C02J C022 H022 118.6 . . ?
C011 C023 H023 107.9 . . ?
C011 C023 C02Z 109.9(8) . . ?
C02Y C023 C011 111.7(8) . . ?
C02Y C023 H023 107.9 . . ?
C02Y C023 C02Z 111.5(10) . . ?
C02Z C023 H023 107.9 . . ?
C01L C024 H024 119.5 . . ?
C020 C024 C01L 121.0(9) . . ?
C020 C024 H024 119.5 . . ?
C00Q C025 C01S 118.3(8) . . ?
C00Q C025 C02M 123.5(8) . . ?
C02M C025 C01S 118.2(9) . . ?
O001 C026 H02A 109.5 . . ?
O001 C026 H02B 109.5 . . ?
O001 C026 H02C 109.5 . . ?
H02A C026 H02B 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
C00Z C027 H027 119.7 . . ?
C00Z C027 C02J 120.5(7) . . ?
C02J C027 H027 119.7 . . ?
C01U C028 C02E 118.6(9) . . ?
C01U C028 C02O 124.4(7) . . ?
C02E C028 C02O 117.0(9) . . ?
C013 C029 H029 119.7 . . ?
C013 C029 C02F 120.5(7) . . ?
C02F C029 H029 119.7 . . ?
C016 C02A H02Z 107.5 . . ?
C016 C02A C030 111.1(8) . . ?
C016 C02A C032 110.8(8) . . ?
C030 C02A H02Z 107.5 . . ?
C030 C02A C032 112.2(10) . . ?
C032 C02A H02Z 107.5 . . ?
C01X C02B H02D 120.9 . . ?
C02H C02B C01X 118.3(9) . . ?
C02H C02B H02D 120.9 . . ?
C010 C02C H02 106.2 . . ?
C010 C02C C02W 110.8(8) . . ?
C02W C02C H02 106.2 . . ?
C036 C02C C010 112.7(9) . . ?
C036 C02C H02 106.2 . . ?
C036 C02C C02W 114.1(10) . . ?
C02E C02D H0AA 119.2 . . ?
C02I C02D H0AA 119.2 . . ?
C02I C02D C02E 121.6(9) . . ?
C028 C02E H1AA 120.8 . . ?
C02D C02E C028 118.4(9) . . ?
C02D C02E H1AA 120.8 . . ?
C01Z C02F C029 120.7(8) . . ?
C01Z C02F H02F 119.7 . . ?
C029 C02F H02F 119.7 . . ?
C01F C02G H02G 119.5 . . ?
C02H C02G C01F 121.0(10) . . ?
C02H C02G H02G 119.5 . . ?
C02B C02H H02H 118.3 . . ?
C02G C02H C02B 123.4(9) . . ?
C02G C02H H02H 118.3 . . ?
C01V C02I H2AA 119.3 . . ?
C02D C02I C01V 121.4(10) . . ?
C02D C02I H2AA 119.3 . . ?
C022 C02J C027 119.4(8) . . ?
C022 C02J H3AA 120.3 . . ?
C027 C02J H3AA 120.3 . . ?
O008 C02K H02E 109.5 . . ?
O008 C02K H02I 109.5 . . ?
O008 C02K H02J 109.5 . . ?
H02E C02K H02I 109.5 . . ?
H02E C02K H02J 109.5 . . ?
H02I C02K H02J 109.5 . . ?
C01L C02L H02L 105.8 . . ?
C031 C02L C01L 113.5(9) . . ?
C031 C02L H02L 105.8 . . ?
C031 C02L C033 112.5(11) . . ?
C033 C02L C01L 112.6(8) . . ?
C033 C02L H02L 105.8 . . ?
C025 C02M H4AA 120.9 . . ?
C025 C02M C02S 118.2(10) . . ?
C02S C02M H4AA 120.9 . . ?
C019 C02N H02N 118.4 . . ?
C019 C02N C02R 123.2(10) . . ?
C02R C02N H02N 118.4 . . ?
C028 C02O H5AA 106.7 . . ?
C028 C02O C035 117.6(12) . . ?
C028 C02O C038 113.5(9) . . ?
C035 C02O H5AA 106.7 . . ?
C035 C02O C038 105.1(11) . . ?
C038 C02O H5AA 106.7 . . ?
O007 C02P H6AA 109.5 . . ?
O007 C02P H 109.5 . . ?
O007 C02P HA 109.5 . . ?
H6AA C02P H 109.5 . . ?
H6AA C02P HA 109.5 . . ?
H C02P HA 109.5 . . ?
C01X C02Q H02Q 107.5 . . ?
C01X C02Q C034 115.5(11) . . ?
C01X C02Q C037 112.4(9) . . ?
C034 C02Q H02Q 107.5 . . ?
C034 C02Q C037 106.2(10) . . ?
C037 C02Q H02Q 107.4 . . ?
C01T C02R C02N 118.2(10) . . ?
C01T C02R H02R 120.9 . . ?
C02N C02R H02R 120.9 . . ?
C021 C02S C02M 123.1(9) . . ?
C021 C02S H7AA 118.4 . . ?
C02M C02S H7AA 118.4 . . ?
C01G C02T H02K 109.5 . . ?
C01G C02T H02M 109.5 . . ?
C01G C02T H02O 109.5 . . ?
H02K C02T H02M 109.5 . . ?
H02K C02T H02O 109.5 . . ?
H02M C02T H02O 109.5 . . ?
C01Y C02U H8AA 109.5 . . ?
C01Y C02U HB 109.5 . . ?
C01Y C02U HC 109.5 . . ?
H8AA C02U HB 109.5 . . ?
H8AA C02U HC 109.5 . . ?
HB C02U HC 109.5 . . ?
C01G C02V H02P 109.5 . . ?
C01G C02V H02S 109.5 . . ?
C01G C02V H02T 109.5 . . ?
H02P C02V H02S 109.5 . . ?
H02P C02V H02T 109.5 . . ?
H02S C02V H02T 109.5 . . ?
C02C C02W H9AA 109.5 . . ?
C02C C02W HD 109.5 . . ?
C02C C02W HE 109.5 . . ?
H9AA C02W HD 109.5 . . ?
H9AA C02W HE 109.5 . . ?
HD C02W HE 109.5 . . ?
C01Y C02X H0BA 109.5 . . ?
C01Y C02X HF 109.5 . . ?
C01Y C02X HG 109.5 . . ?
H0BA C02X HF 109.5 . . ?
H0BA C02X HG 109.5 . . ?
HF C02X HG 109.5 . . ?
C023 C02Y H02U 109.5 . . ?
C023 C02Y H02V 109.5 . . ?
C023 C02Y H02W 109.5 . . ?
H02U C02Y H02V 109.5 . . ?
H02U C02Y H02W 109.5 . . ?
H02V C02Y H02W 109.5 . . ?
C023 C02Z H02X 109.5 . . ?
C023 C02Z H02Y 109.5 . . ?
C023 C02Z HH 109.5 . . ?
H02X C02Z H02Y 109.5 . . ?
H02X C02Z HH 109.5 . . ?
H02Y C02Z HH 109.5 . . ?
C02A C030 H03M 109.5 . . ?
C02A C030 H03N 109.5 . . ?
C02A C030 H03O 109.5 . . ?
H03M C030 H03N 109.5 . . ?
H03M C030 H03O 109.5 . . ?
H03N C030 H03O 109.5 . . ?
C02L C031 H03A 109.5 . . ?
C02L C031 H03B 109.5 . . ?
C02L C031 H03C 109.5 . . ?
H03A C031 H03B 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02A C032 H03P 109.5 . . ?
C02A C032 H03Q 109.5 . . ?
C02A C032 H03R 109.5 . . ?
H03P C032 H03Q 109.5 . . ?
H03P C032 H03R 109.5 . . ?
H03Q C032 H03R 109.5 . . ?
C02L C033 H03D 109.5 . . ?
C02L C033 H03E 109.5 . . ?
C02L C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
C02Q C034 H03G 109.5 . . ?
C02Q C034 H03H 109.5 . . ?
C02Q C034 H03I 109.5 . . ?
H03G C034 H03H 109.5 . . ?
H03G C034 H03I 109.5 . . ?
H03H C034 H03I 109.5 . . ?
C02O C035 H03S 109.5 . . ?
C02O C035 H03T 109.5 . . ?
C02O C035 H03U 109.5 . . ?
H03S C035 H03T 109.5 . . ?
H03S C035 H03U 109.5 . . ?
H03T C035 H03U 109.5 . . ?
C02C C036 H03V 109.5 . . ?
C02C C036 H03W 109.5 . . ?
C02C C036 H03X 109.5 . . ?
H03V C036 H03W 109.5 . . ?
H03V C036 H03X 109.5 . . ?
H03W C036 H03X 109.5 . . ?
C02Q C037 H03J 109.5 . . ?
C02Q C037 H03K 109.5 . . ?
C02Q C037 H03L 109.5 . . ?
H03J C037 H03K 109.5 . . ?
H03J C037 H03L 109.5 . . ?
H03K C037 H03L 109.5 . . ?
C02O C038 H03Y 109.5 . . ?
C02O C038 HI 109.5 . . ?
C02O C038 HJ 109.5 . . ?
H03Y C038 HI 109.5 . . ?
H03Y C038 HJ 109.5 . . ?
HI C038 HJ 109.5 . . ?
C03A O039 H039 109.5 . . ?
O039 C03A H03Z 109.5 . . ?
O039 C03A HK 109.5 . . ?
O039 C03A HL 109.5 . . ?
H03Z C03A HK 109.5 . . ?
H03Z C03A HL 109.5 . . ?
HK C03A HL 109.5 . . ?
C03C O03B H03 109.5 . . ?
O03B C03C H1BA 109.5 . . ?
O03B C03C HM 109.5 . . ?
O03B C03C HN 109.5 . . ?
H1BA C03C HM 109.5 . . ?
H1BA C03C HN 109.5 . . ?
HM C03C HN 109.5 . . ?

_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_yzq-2018-1129-1
_database_code_depnum_ccdc_archive 'CCDC 1894292'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2019-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2.05(C30.54 H24.45 N2 O6), C31.13 H23 N2 O6, C32 H28 N2 O6, 0.26(C)'
_chemical_formula_sum            'C125.84 H101.50 N8 O24'
_chemical_formula_weight         2109.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' C S H'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   32.9549(8)
_cell_length_b                   12.7486(2)
_cell_length_c                   24.5123(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10298.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17914
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9060
_cell_measurement_theta_min      3.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4418
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2070
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            130600
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.708
_diffrn_reflns_theta_min         2.682
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  18.00   0.50    0.80    --  -46.75  19.00 -30.00  156
  2  ω    -40.00 -15.00   0.50    2.40    --  -88.50 125.00-180.00   50
  3  ω    -88.00 -63.00   0.50    2.40    --  -88.50 146.00-134.00   50
  4  ω   -104.00 -71.00   0.50    0.80    --  -46.75 146.00-134.00   66
  5  ω    -91.00 -26.00   0.50    0.80    --  -46.75 125.00  59.00  130
  6  ω     33.00  94.00   0.50    0.80    --   46.75-125.00 -19.00  122
  7  ω     72.00 117.00   0.50    2.40    --  110.00-125.00 -19.00   90
  8  ω     83.00 109.00   0.50    2.40    --  110.00 -94.00  30.00   52
  9  ω     40.00  83.00   0.50    2.40    --  110.00-125.00 -60.00   86
 10  ω     79.00 105.00   0.50    2.40    --  110.00 -94.00 -90.00   52
 11  ω     65.00 119.00   0.50    2.40    --  110.00 -30.00 -90.00  108
 12  ω     97.00 177.00   0.50    2.40    --  110.00  30.00-120.00  160
 13  ω    142.00 168.00   0.50    2.40    --  110.00  45.00-150.00   52
 14  ω    126.00 177.00   0.50    2.40    --  110.00 125.00-180.00  102
 15  ω    102.00 127.00   0.50    2.40    --  110.00 146.00-134.00   50
 16  ω     99.00 173.00   0.50    2.40    --  110.00 125.00 -60.00  148
 17  ω    124.00 150.00   0.50    2.40    --  110.00 125.00   0.00   52
 18  ω    102.00 146.00   0.50    2.40    --  110.00 125.00  59.00   88
 19  ω    153.00 178.00   0.50    2.40    --  110.00  45.00 150.00   50
 20  ω     97.00 146.00   0.50    2.40    --  110.00  45.00 150.00   98
 21  ω     94.00 123.00   0.50    2.40    --  110.00 125.00   0.00   58
 22  ω     36.00  61.00   0.50    2.40    --  110.00 -30.00 -90.00   50
 23  ω     38.00 120.00   0.50    2.40    --  110.00 -45.00 -60.00  164
 24  ω     39.00 112.00   0.50    2.40    --  110.00-125.00-120.00  146
 25  ω     35.00 113.00   0.50    2.40    --  110.00 -30.00  30.00  156
 26  ω     44.00  69.00   0.50    2.40    --  110.00 -45.00 120.00   50
 27  ω     44.00  78.00   0.50    0.80    --   46.75-146.00 174.00   68
 28  ω     44.00  78.00   0.50    2.40    --  110.00-146.00 174.00   68
 29  ω     82.00 131.00   0.50    2.40    --  110.00-146.00 174.00   98
 30  ω     38.00 102.00   0.50    2.40    --  110.00 -94.00 -30.00  128
 31  ω     41.00 116.00   0.50    2.40    --  110.00-125.00 -90.00  150
 32  ω    -78.00 -38.00   0.50    2.40    --  -88.50 125.00  59.00   80
 33  ω   -161.00-103.00   0.50    2.40    --  -88.50 -45.00 -30.00  116
 34  ω   -114.00 -24.00   0.50    0.80    --  -46.75 -77.00   0.00  180
 35  ω   -100.00 -63.00   0.50    0.80    --  -46.75-146.00 174.00   74
 36  ω   -117.00 -87.00   0.50    2.40    --  -88.50-146.00 174.00   60
 37  ω   -118.00 -70.00   0.50    0.80    --  -46.75-125.00  90.00   96
 38  ω   -119.00 -94.00   0.50    0.80    --  -46.75-125.00 -19.00   50
 39  ω   -119.00 -75.00   0.50    0.80    --  -46.75-125.00  30.00   88
 40  ω   -139.00-114.00   0.50    2.40    --  -88.50-125.00 -19.00   50
 41  ω   -150.00 -76.00   0.50    2.40    --  -88.50 -45.00  30.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0438322000
_diffrn_orient_matrix_UB_12      0.0197164000
_diffrn_orient_matrix_UB_13      -0.0180585000
_diffrn_orient_matrix_UB_21      -0.0158370000
_diffrn_orient_matrix_UB_22      -0.0458226000
_diffrn_orient_matrix_UB_23      0.0718990000
_diffrn_orient_matrix_UB_31      0.0036386000
_diffrn_orient_matrix_UB_32      0.0382247000
_diffrn_orient_matrix_UB_33      0.0954399000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                15222
_reflns_number_total             20878
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.083
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Flack x determined using 4758 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1428
_refine_ls_number_reflns         20878
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.1534
_refine_ls_restrained_S_all      1.351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3425
_refine_ls_wR_factor_ref         0.3669
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C047-C04B \\sim C047-C04C
 with sigma of 0.02
 C046-C049 \\sim C046-C0
 with sigma of 0.02
 C049-C2AA \\sim C0-C2AB
 with sigma of 0.02
 C2AA-C10A \\sim C2AB-C10A
 with sigma of 0.02
 C046-C2AA \\sim C046-C2AB
 with sigma of 0.04
 C049-C10A \\sim C0-C10A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H04C)=Sof(C04C)=Sof(H04G)=Sof(H04H)=Sof(H04I)=1-FVAR(1)
 Sof(H047)=Sof(C04B)=FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(2)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C1AB)=Sof(H1AA)=
 Sof(H1AB)=Sof(H1AC)=FVAR(3)
 Sof(H04Q)=Sof(H04R)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C2AB)=1-FVAR(4)
 Sof(H04O)=Sof(H04P)=Sof(C049)=Sof(C2AA)=Sof(H2AC)=Sof(H2AD)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C021(H02C,H02D), C022(H02I,H02J), C02U(H02A,H02B), C02Y(H02G,H02H), C031(H03P,
 H03Q), C03B(H03B,H03C), C03D(H03L,H03M), C03F(H03D,H03E), C03L(H03R,H03S),
 C03O(H03H,H03I), C03P(H03F,H03G), C03T(H03X,H03Y), C03W(H4AA,H), C03Z(H03J,
 H03K), C041(H04J,H04K), C042(H04A,H04B), C043(H04S,H04T), C046(H04O,H04P),
 C046(H04Q,H04R), C0AA(H0AA,H0AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C2AA(H2AC,
 H2AD), C0(H0A,H0B)
5.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C017(H017), C019(H019), C01I(H01I), C01K(H01K), C01L(H01L),
 C01M(H01M), C01T(H01T), C01U(H01U), C01W(H01W), C01Y(H01Y), C025(H025),
 C027(H027), C028(H028), C029(H029), C02D(H02F), C02E(H02E), C02P(H02P),
 C02Q(H02Q), C02T(H02T), C034(H034), C035(H035), C039(H039), C03A(H03A),
 C03G(H03N), C03H(H03O), C03M(H03T), C03N(H03U), C03Q(H03V), C03S(H03W),
 C03U(H03Z), C03V(H03), C047(H047), C047(H04C)
5.c Idealised Me refined as rotating group:
 C03Y(H5AA,HA,HB), C040(H04L,H04M,H04N), C044(H04U,H04V,H04W), C04A(H04D,H04E,
 H04F), C04C(H04G,H04H,H04I), C4(H4A,H4B,H4C), C1AB(H1AA,H1AB,H1AC)
5.d Idealised tetrahedral OH refined as rotating group:
 O004(H004), O005(H005), O007(H007), O00A(H00A), O00D(H00D), O00K(H00K),
 O00L(H00L), O00S(H00S)
;
_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 0.4253(2) 1.7806(5) 0.3939(3) 0.0543(18) Uani 1 1 d . . . . .
O002 O 0.3060(2) 0.2838(5) 0.4419(3) 0.0479(16) Uani 1 1 d . . . . .
O003 O 0.3737(2) -0.5812(5) 0.3790(3) 0.0532(17) Uani 1 1 d . . . . .
O004 O 0.3223(2) 0.4541(5) 0.5034(3) 0.0513(17) Uani 1 1 d . . . . .
H004 H 0.322909 0.390443 0.498811 0.077 Uiso 1 1 calc GR . . . .
O005 O 0.4447(3) 0.7426(5) 0.5403(3) 0.058(2) Uani 1 1 d . . . . .
H005 H 0.456158 0.799796 0.539733 0.088 Uiso 1 1 calc GR . . . .
O006 O 0.3926(2) 0.4114(5) 0.6194(3) 0.0513(16) Uani 1 1 d . . . . .
O007 O 0.3834(2) -0.0405(5) 0.4093(4) 0.060(2) Uani 1 1 d . . . . .
H007 H 0.387297 -0.104058 0.409913 0.089 Uiso 1 1 calc GR . . . .
C008 C 0.2459(3) 0.2582(7) 0.5671(4) 0.0392(18) Uani 1 1 d . . . . .
O009 O 0.4621(3) 1.2762(6) 0.5627(4) 0.0586(19) Uani 1 1 d . . . . .
O00A O 0.4065(2) 1.2463(6) 0.4289(4) 0.059(2) Uani 1 1 d . . . . .
H00A H 0.404517 1.297972 0.409145 0.089 Uiso 1 1 calc GR . . . .
O00B O 0.1550(2) -0.0267(6) 0.5251(4) 0.067(2) Uani 1 1 d . . . . .
O00C O 0.1754(2) 0.2153(5) 0.3955(3) 0.0558(18) Uani 1 1 d . . . . .
O00D O 0.3577(2) 0.2431(5) 0.5718(4) 0.0539(18) Uani 1 1 d . . . . .
H00D H 0.360671 0.305577 0.578701 0.081 Uiso 1 1 calc GR . . . .
O00E O 0.4755(2) 0.9216(5) 0.4952(4) 0.0604(19) Uani 1 1 d . . . . .
N00F N 0.5253(3) 1.2365(8) 0.5927(4) 0.058(2) Uani 1 1 d . . . . .
O00G O 0.2911(2) -0.0914(5) 0.5209(3) 0.0488(16) Uani 1 1 d . . . . .
O00H O 0.4819(3) 1.7234(6) 0.2267(3) 0.061(2) Uani 1 1 d . . . . .
C00I C 0.4851(3) 1.2150(7) 0.5833(4) 0.044(2) Uani 1 1 d . . . . .
N00J N 0.3052(3) 0.7501(6) 0.6921(3) 0.049(2) Uani 1 1 d . . . . .
O00K O 0.3798(2) 0.9575(6) 0.5914(4) 0.070(3) Uani 1 1 d . . . . .
H00K H 0.373726 0.898847 0.602334 0.105 Uiso 1 1 calc GR . . . .
O00L O 0.4448(3) 1.4539(6) 0.5010(3) 0.0575(19) Uani 1 1 d . . . . .
H00L H 0.452414 1.394263 0.508155 0.086 Uiso 1 1 calc GR . . . .
C00M C 0.2383(3) 0.1518(7) 0.5521(3) 0.0357(17) Uani 1 1 d . . . . .
N00N N 0.4539(3) 1.7512(7) 0.3103(4) 0.0481(19) Uani 1 1 d . . . . .
N00O N 0.3849(2) 0.4382(6) 0.7096(3) 0.0459(18) Uani 1 1 d . . . . .
N00P N 0.2408(2) 0.2496(6) 0.4190(3) 0.0408(16) Uani 1 1 d . . . . .
C00Q C 0.2124(3) 0.3260(7) 0.5716(4) 0.042(2) Uani 1 1 d . . . . .
H00Q H 0.216665 0.396863 0.578534 0.050 Uiso 1 1 calc R . . . .
O00R O 0.2762(3) 0.7177(6) 0.7748(3) 0.073(3) Uani 1 1 d . . . . .
O00S O 0.3218(3) -0.2634(6) 0.4710(3) 0.068(2) Uani 1 1 d . . . . .
H00S H 0.300853 -0.229222 0.473786 0.101 Uiso 1 1 calc GR . . . .
C00T C 0.4428(3) 1.7202(6) 0.3625(4) 0.042(2) Uani 1 1 d . . . . .
O00U O 0.3778(3) 0.4671(6) 0.8010(4) 0.068(2) Uani 1 1 d . . . . .
O00V O 0.6116(3) 0.9973(7) 0.4997(5) 0.083(3) Uani 1 1 d . . . . .
C00W C 0.4462(3) 1.2217(7) 0.4355(4) 0.044(2) Uani 1 1 d . . . . .
O00X O 0.3343(2) 0.7819(5) 0.6103(3) 0.0486(16) Uani 1 1 d . . . . .
N00Y N 0.5436(3) 0.9569(6) 0.4956(4) 0.057(2) Uani 1 1 d . . . . .
C00Z C 0.3144(3) -0.0986(6) 0.3913(4) 0.0375(18) Uani 1 1 d . . . . .
N010 N 0.2228(2) -0.0602(6) 0.5264(4) 0.0457(18) Uani 1 1 d . . . . .
C011 C 0.4314(3) 0.7924(7) 0.6339(4) 0.045(2) Uani 1 1 d . . . . .
C012 C 0.2725(3) -0.0666(6) 0.3892(4) 0.0374(18) Uani 1 1 d . . . . .
C013 C 0.2205(3) 0.0703(6) 0.3959(4) 0.0383(18) Uani 1 1 d . . . . .
C014 C 0.3122(3) 0.4752(6) 0.5556(4) 0.0389(18) Uani 1 1 d . . . . .
C015 C 0.3434(3) -0.0213(7) 0.4042(4) 0.0419(19) Uani 1 1 d . . . . .
C016 C 0.2801(3) 0.2213(7) 0.4267(4) 0.0401(19) Uani 1 1 d . . . . .
C017 C 0.3346(4) -0.1598(9) 0.2782(5) 0.057(3) Uani 1 1 d . . . . .
H017 H 0.326332 -0.091122 0.284722 0.068 Uiso 1 1 calc R . . . .
C018 C 0.3532(3) -0.4102(7) 0.3537(4) 0.0411(19) Uani 1 1 d . . . . .
C019 C 0.3433(3) -0.3840(6) 0.4052(4) 0.042(2) Uani 1 1 d . . . . .
H019 H 0.344919 -0.433452 0.433000 0.050 Uiso 1 1 calc R . . . .
C01A C 0.4775(3) 1.2956(7) 0.4287(4) 0.0382(18) Uani 1 1 d . . . . .
C01B C 0.3184(2) 0.2219(6) 0.5662(4) 0.0345(17) Uani 1 1 d . . . . .
C01C C 0.3666(3) -0.5175(8) 0.3419(5) 0.048(2) Uani 1 1 d . . . . .
C01D C 0.2867(4) 0.6819(8) 0.7306(4) 0.055(3) Uani 1 1 d . . . . .
C01E C 0.4798(3) 1.5766(7) 0.2876(4) 0.045(2) Uani 1 1 d . . . . .
C01F C 0.2928(3) 0.5397(7) 0.6619(4) 0.0393(18) Uani 1 1 d . . . . .
C01G C 0.4527(3) 1.6121(7) 0.3787(4) 0.0403(19) Uani 1 1 d . . . . .
C01H C 0.4333(3) 0.7200(7) 0.5919(4) 0.046(2) Uani 1 1 d . . . . .
C01I C 0.2704(3) 0.3628(7) 0.6858(4) 0.0410(19) Uani 1 1 d . . . . .
H01I H 0.266121 0.293039 0.676404 0.049 Uiso 1 1 calc R . . . .
N01J N 0.3738(3) -0.5427(7) 0.2877(4) 0.061(2) Uani 1 1 d . . . . .
C01K C 0.2408(3) -0.1406(6) 0.3778(4) 0.042(2) Uani 1 1 d . . . . .
H01K H 0.247162 -0.210538 0.371384 0.051 Uiso 1 1 calc R . . . .
C01L C 0.4319(3) 1.0784(8) 0.5922(5) 0.053(2) Uani 1 1 d . . . . .
H01L H 0.413343 1.127319 0.579098 0.063 Uiso 1 1 calc R . . . .
C01M C 0.1665(3) 0.1850(8) 0.5533(4) 0.049(2) Uani 1 1 d . . . . .
H01M H 0.139931 0.161066 0.550343 0.059 Uiso 1 1 calc R . . . .
O01N O 0.5887(3) 1.1973(9) 0.6233(5) 0.084(3) Uani 1 1 d . . . . .
C01O C 0.1981(3) 0.1183(7) 0.5453(4) 0.0427(19) Uani 1 1 d . . . . .
C01P C 0.2919(3) 0.1131(7) 0.4127(4) 0.0366(17) Uani 1 1 d . . . . .
C01Q C 0.4941(3) 1.0895(7) 0.4650(4) 0.043(2) Uani 1 1 d . . . . .
C01R C 0.3492(3) -0.3363(7) 0.3102(4) 0.0414(19) Uani 1 1 d . . . . .
C01S C 0.2866(2) 0.2906(6) 0.5734(3) 0.0308(16) Uani 1 1 d . . . . .
C01T C 0.5033(3) 1.4033(9) 0.2666(4) 0.054(2) Uani 1 1 d . . . . .
H01T H 0.515288 1.357212 0.242021 0.065 Uiso 1 1 calc R . . . .
C01U C 0.5908(3) 1.3021(9) 0.4403(4) 0.051(2) Uani 1 1 d . . . . .
H01U H 0.612087 1.348780 0.435094 0.061 Uiso 1 1 calc R . . . .
C01V C 0.2102(3) 0.1825(7) 0.4032(4) 0.043(2) Uani 1 1 d . . . . .
C01W C 0.4551(3) 1.1206(7) 0.4540(4) 0.046(2) Uani 1 1 d . . . . .
H01W H 0.434069 1.073049 0.458958 0.055 Uiso 1 1 calc R . . . .
C01X C 0.4447(3) 0.9030(6) 0.6251(5) 0.046(2) Uani 1 1 d . . . . .
C01Y C 0.4445(3) 1.5801(7) 0.4312(4) 0.048(2) Uani 1 1 d . . . . .
H01Y H 0.433046 1.626912 0.455829 0.057 Uiso 1 1 calc R . . . .
C01Z C 0.3372(3) -0.2333(7) 0.3229(4) 0.044(2) Uani 1 1 d . . . . .
C020 C 0.2705(3) 0.0812(7) 0.5446(3) 0.0375(18) Uani 1 1 d . . . . .
C021 C 0.2301(3) 0.3616(7) 0.4291(4) 0.047(2) Uani 1 1 d . . . . .
H02C H 0.243733 0.385686 0.461802 0.056 Uiso 1 1 calc R . . . .
H02D H 0.201051 0.367217 0.435157 0.056 Uiso 1 1 calc R . . . .
C022 C 0.3746(3) 0.3271(7) 0.7176(5) 0.052(2) Uani 1 1 d . . . . .
H02I H 0.358110 0.303034 0.687307 0.063 Uiso 1 1 calc R . . . .
H02J H 0.358660 0.319753 0.750727 0.063 Uiso 1 1 calc R . . . .
C023 C 0.2827(3) 0.5729(7) 0.7148(4) 0.0395(18) Uani 1 1 d . . . . .
C024 C 0.2615(3) 0.0391(7) 0.3988(4) 0.0388(18) Uani 1 1 d . . . . .
C025 C 0.5517(3) 1.3337(8) 0.4309(5) 0.048(2) Uani 1 1 d . . . . .
H025 H 0.546820 1.402239 0.419726 0.058 Uiso 1 1 calc R . . . .
C026 C 0.4085(3) 0.5816(7) 0.6514(4) 0.044(2) Uani 1 1 d . . . . .
C027 C 0.3099(3) 0.1153(6) 0.5517(4) 0.0395(19) Uani 1 1 d . . . . .
H027 H 0.331229 0.068370 0.547050 0.047 Uiso 1 1 calc R . . . .
C028 C 0.3316(3) 0.0824(8) 0.4165(4) 0.047(2) Uani 1 1 d . . . . .
H028 H 0.351111 0.130789 0.427311 0.057 Uiso 1 1 calc R . . . .
C029 C 0.2010(3) -0.1083(8) 0.3765(5) 0.052(2) Uani 1 1 d . . . . .
H029 H 0.180669 -0.157157 0.369871 0.062 Uiso 1 1 calc R . . . .
C02A C 0.1895(3) 0.0062(8) 0.5322(4) 0.048(2) Uani 1 1 d . . . . .
C02B C 0.2954(3) 0.4028(6) 0.5914(4) 0.0359(17) Uani 1 1 d . . . . .
C02C C 0.5264(3) 1.1600(7) 0.4564(4) 0.0399(19) Uani 1 1 d . . . . .
C02D C 0.3440(4) -0.1904(9) 0.2271(4) 0.065(3) Uani 1 1 d . . . . .
H02F H 0.342420 -0.141307 0.199143 0.078 Uiso 1 1 calc R . . . .
C02E C 0.1744(3) 0.2901(8) 0.5660(5) 0.050(2) Uani 1 1 d . . . . .
H02E H 0.152755 0.336055 0.570737 0.060 Uiso 1 1 calc R . . . .
C02F C 0.3093(3) 0.6104(6) 0.6244(4) 0.0367(17) Uani 1 1 d . . . . .
C02G C 0.5671(3) 1.1304(7) 0.4657(4) 0.044(2) Uani 1 1 d . . . . .
C02H C 0.4175(4) 0.7581(8) 0.6867(4) 0.052(2) Uani 1 1 d . . . . .
C02I C 0.4056(3) 0.6510(7) 0.6950(4) 0.045(2) Uani 1 1 d . . . . .
C02J C 0.5027(3) 0.9831(7) 0.4853(5) 0.052(2) Uani 1 1 d . . . . .
C02K C 0.4724(3) 1.6863(8) 0.2719(4) 0.048(2) Uani 1 1 d . . . . .
C02L C 0.4681(3) 1.4043(7) 0.4106(4) 0.0422(19) Uani 1 1 d . . . . .
C02M C 0.4771(3) 1.4364(7) 0.3557(4) 0.0423(19) Uani 1 1 d . . . . .
C02N C 0.3852(3) 0.5037(8) 0.7562(5) 0.050(2) Uani 1 1 d . . . . .
C02O C 0.5776(4) 1.0257(7) 0.4872(5) 0.056(3) Uani 1 1 d . . . . .
C02P C 0.3186(3) 0.5785(7) 0.5724(4) 0.043(2) Uani 1 1 d . . . . .
H02P H 0.329387 0.626643 0.547841 0.051 Uiso 1 1 calc R . . . .
C02Q C 0.4207(3) 0.6144(7) 0.6007(4) 0.045(2) Uani 1 1 d . . . . .
H02Q H 0.420703 0.567273 0.571708 0.054 Uiso 1 1 calc R . . . .
C02R C 0.4711(3) 1.1070(7) 0.6006(4) 0.0411(19) Uani 1 1 d . . . . .
C02S C 0.2624(3) -0.0296(7) 0.5292(4) 0.044(2) Uani 1 1 d . . . . .
C02T C 0.4930(3) 1.3676(8) 0.3167(5) 0.052(2) Uani 1 1 d . . . . .
H02T H 0.496411 1.297057 0.325247 0.063 Uiso 1 1 calc R . . . .
C02U C 0.2052(5) -0.2339(10) 0.5695(7) 0.079(4) Uani 1 1 d . . . . .
H02A H 0.184148 -0.197550 0.589768 0.095 Uiso 1 1 calc R . . . .
H02B H 0.229415 -0.235680 0.591898 0.095 Uiso 1 1 calc R . . . .
C02V C 0.3271(3) -0.2055(7) 0.3772(4) 0.0400(19) Uani 1 1 d . . . . .
C02W C 0.3948(3) 0.4726(7) 0.6581(4) 0.0418(19) Uani 1 1 d . . . . .
C02X C 0.3303(3) -0.2804(7) 0.4167(4) 0.043(2) Uani 1 1 d . . . . .
C02Y C 0.2417(5) 0.4303(8) 0.3823(6) 0.069(3) Uani 1 1 d . . . . .
H02G H 0.226401 0.409172 0.350422 0.082 Uiso 1 1 calc R . . . .
H02H H 0.270268 0.419522 0.374374 0.082 Uiso 1 1 calc R . . . .
C02Z C 0.2864(3) 0.4346(6) 0.6453(4) 0.0370(17) Uani 1 1 d . . . . .
C030 C 0.4698(3) 1.5424(7) 0.3400(4) 0.042(2) Uani 1 1 d . . . . .
C031 C 0.4122(4) 0.2596(8) 0.7219(6) 0.064(3) Uani 1 1 d . . . . .
H03P H 0.427925 0.281061 0.753418 0.077 Uiso 1 1 calc R . . . .
H03Q H 0.428861 0.269809 0.689663 0.077 Uiso 1 1 calc R . . . .
C032 C 0.3171(3) 0.7206(7) 0.6402(4) 0.042(2) Uani 1 1 d . . . . .
C033 C 0.4992(3) 1.0359(7) 0.6239(4) 0.045(2) Uani 1 1 d . . . . .
C034 C 0.5986(3) 1.2007(8) 0.4577(5) 0.051(2) Uani 1 1 d . . . . .
H034 H 0.625178 1.179647 0.463962 0.061 Uiso 1 1 calc R . . . .
C035 C 0.2616(3) 0.3951(7) 0.7368(4) 0.048(2) Uani 1 1 d . . . . .
H035 H 0.251963 0.347481 0.762376 0.057 Uiso 1 1 calc R . . . .
C036 C 0.4193(3) 0.9770(7) 0.6030(5) 0.048(2) Uani 1 1 d . . . . .
C037 C 0.4536(3) 1.4761(7) 0.4480(4) 0.045(2) Uani 1 1 d . . . . .
C038 C 0.3588(4) -0.3647(10) 0.2574(5) 0.068(3) Uani 1 1 d . . . . .
C039 C 0.4965(3) 1.5084(9) 0.2505(4) 0.051(2) Uani 1 1 d . . . . .
H039 H 0.503227 1.530762 0.215540 0.062 Uiso 1 1 calc R . . . .
C03A C 0.2672(3) 0.5017(8) 0.7513(4) 0.051(2) Uani 1 1 d . . . . .
H03A H 0.260209 0.523889 0.786207 0.061 Uiso 1 1 calc R . . . .
C03B C 0.3074(4) 0.8623(8) 0.7066(5) 0.063(3) Uani 1 1 d . . . . .
H03B H 0.331469 0.892510 0.690070 0.075 Uiso 1 1 calc R . . . .
H03C H 0.310143 0.868659 0.745867 0.075 Uiso 1 1 calc R . . . .
C03C C 0.3931(3) 0.6160(8) 0.7474(4) 0.048(2) Uani 1 1 d . . . . .
C03D C 0.2345(4) 0.5489(9) 0.3926(7) 0.071(3) Uani 1 1 d . . . . .
H03L H 0.250828 0.570990 0.423402 0.085 Uiso 1 1 calc R . . . .
H03M H 0.243502 0.587949 0.360874 0.085 Uiso 1 1 calc R . . . .
O03E O 0.3759(7) -0.5073(12) 0.1980(4) 0.162(8) Uani 1 1 d . . . . .
C03F C 0.2139(4) -0.1750(7) 0.5172(5) 0.056(3) Uani 1 1 d . . . . .
H03D H 0.237063 -0.207051 0.499263 0.067 Uiso 1 1 calc R . . . .
H03E H 0.190784 -0.181431 0.493013 0.067 Uiso 1 1 calc R . . . .
C03G C 0.1907(3) -0.0026(8) 0.3849(5) 0.051(2) Uani 1 1 d . . . . .
H03N H 0.163703 0.018221 0.382977 0.061 Uiso 1 1 calc R . . . .
C03H C 0.3559(6) -0.2909(11) 0.2146(5) 0.085(5) Uani 1 1 d . . . . .
H03O H 0.361845 -0.309863 0.178867 0.102 Uiso 1 1 calc R . . . .
C03I C 0.4854(3) 0.9313(8) 0.6351(5) 0.053(2) Uani 1 1 d . . . . .
C03J C 0.5394(4) 1.0624(9) 0.6324(6) 0.062(3) Uani 1 1 d . . . . .
C03K C 0.5179(3) 1.2631(7) 0.4378(4) 0.0409(19) Uani 1 1 d . . . . .
C03L C 0.5338(5) 1.4249(9) 0.6115(6) 0.075(4) Uani 1 1 d . . . . .
H03R H 0.546996 1.410770 0.646117 0.090 Uiso 1 1 calc R . . . .
H03S H 0.504975 1.433846 0.617922 0.090 Uiso 1 1 calc R . . . .
C03M C 0.5668(4) 0.9952(11) 0.6543(9) 0.093(6) Uani 1 1 d . . . . .
H03T H 0.593413 1.015783 0.661200 0.111 Uiso 1 1 calc R . . . .
C03N C 0.5147(4) 0.8625(8) 0.6582(6) 0.071(4) Uani 1 1 d . . . . .
H03U H 0.506692 0.795124 0.668111 0.085 Uiso 1 1 calc R . . . .
C03O C 0.4469(4) 1.8619(11) 0.2931(7) 0.079(4) Uani 1 1 d . . . . .
H03H H 0.419781 1.884198 0.303297 0.094 Uiso 1 1 calc R . . . .
H03I H 0.449767 1.868544 0.253915 0.094 Uiso 1 1 calc R . . . .
C03P C 0.1911(7) -0.3480(10) 0.5573(8) 0.100(6) Uani 1 1 d . . . . .
H03F H 0.168576 -0.346407 0.531863 0.120 Uiso 1 1 calc R . . . .
H03G H 0.213152 -0.386524 0.540467 0.120 Uiso 1 1 calc R . . . .
C03Q C 0.3898(4) 0.6847(9) 0.7899(5) 0.061(3) Uani 1 1 d . . . . .
H03V H 0.379977 0.662236 0.823491 0.073 Uiso 1 1 calc R . . . .
C03R C 0.5537(3) 1.1714(10) 0.6166(6) 0.062(3) Uani 1 1 d . . . . .
C03S C 0.4147(4) 0.8248(8) 0.7320(5) 0.058(3) Uani 1 1 d . . . . .
H03W H 0.422098 0.894909 0.728229 0.070 Uiso 1 1 calc R . . . .
C03T C 0.5410(5) 1.3372(11) 0.5727(6) 0.073(4) Uani 1 1 d . . . . .
H03X H 0.528168 1.353677 0.538124 0.088 Uiso 1 1 calc R . . . .
H03Y H 0.569950 1.330610 0.566234 0.088 Uiso 1 1 calc R . . . .
C03U C 0.4013(5) 0.7887(9) 0.7822(5) 0.073(4) Uani 1 1 d . . . . .
H03Z H 0.399916 0.835038 0.811460 0.087 Uiso 1 1 calc R . . . .
C03V C 0.5531(5) 0.8908(11) 0.6662(10) 0.100(6) Uani 1 1 d . . . . .
H03 H 0.571414 0.841918 0.679861 0.120 Uiso 1 1 calc R . . . .
C03W C 0.4010(6) 0.1419(10) 0.7272(7) 0.087(5) Uani 1 1 d . . . . .
H4AA H 0.383969 0.122347 0.696590 0.104 Uiso 1 1 calc R . . . .
H H 0.425693 0.100610 0.725007 0.104 Uiso 1 1 calc R . . . .
C03X C 0.3707(6) -0.4728(14) 0.2436(6) 0.093(5) Uani 1 1 d . . . . .
C03Y C 0.5457(6) 1.6133(12) 0.6208(8) 0.097(5) Uani 1 1 d . . . . .
H5AA H 0.559658 1.672892 0.606050 0.145 Uiso 1 1 calc GR . . . .
HA H 0.556135 1.597672 0.656422 0.145 Uiso 1 1 calc GR . . . .
HB H 0.517197 1.628591 0.623388 0.145 Uiso 1 1 calc GR . . . .
C03Z C 0.5527(6) 0.8519(9) 0.5172(8) 0.091(5) Uani 1 1 d . . . . .
H03J H 0.527578 0.819515 0.529128 0.110 Uiso 1 1 calc R . . A .
H03K H 0.570062 0.859251 0.548949 0.110 Uiso 1 1 calc R . . A .
C040 C 0.1915(5) 0.5753(11) 0.4036(8) 0.091(5) Uani 1 1 d . . . . .
H04L H 0.175125 0.555594 0.372865 0.136 Uiso 1 1 calc GR . . . .
H04M H 0.188996 0.649402 0.409771 0.136 Uiso 1 1 calc GR . . . .
H04N H 0.182397 0.538042 0.435405 0.136 Uiso 1 1 calc GR . . . .
C041 C 0.4827(8) 1.9372(11) 0.3260(9) 0.123(8) Uani 1 1 d . . . . .
H04J H 0.475829 1.944952 0.364271 0.147 Uiso 1 1 calc R . . B .
H04K H 0.509257 1.904697 0.323356 0.147 Uiso 1 1 calc R . . B .
C042 C 0.2705(6) 0.9236(11) 0.6882(9) 0.103(6) Uani 1 1 d . . . . .
H04A H 0.246564 0.893216 0.704841 0.123 Uiso 1 1 calc R . . . .
H04B H 0.267804 0.916668 0.648993 0.123 Uiso 1 1 calc R . . . .
C043 C 0.5516(7) 1.5235(12) 0.5853(8) 0.099(5) Uani 1 1 d . . . . .
H04S H 0.580416 1.513477 0.578800 0.119 Uiso 1 1 calc R . . . .
H04T H 0.538569 1.536214 0.550475 0.119 Uiso 1 1 calc R . . . .
C044 C 0.3795(7) 0.1152(11) 0.7789(8) 0.109(7) Uani 1 1 d . . . . .
H04U H 0.378886 0.040390 0.783349 0.164 Uiso 1 1 calc GR . . . .
H04V H 0.352201 0.141540 0.777383 0.164 Uiso 1 1 calc GR . . . .
H04W H 0.393441 0.146421 0.809160 0.164 Uiso 1 1 calc GR . . . .
C046 C 0.3821(7) -0.6560(14) 0.2763(7) 0.117(8) Uani 1 1 d D . . . .
H04O H 0.403415 -0.680848 0.300452 0.141 Uiso 0.74(4) 1 calc R . P C 1
H04P H 0.391527 -0.663860 0.239051 0.141 Uiso 0.74(4) 1 calc R . P C 1
H04Q H 0.379699 -0.693309 0.310672 0.141 Uiso 0.26(4) 1 calc R . P C 2
H04R H 0.410311 -0.661348 0.265180 0.141 Uiso 0.26(4) 1 calc R . P C 2
C047 C 0.2723(6) 1.0409(13) 0.7028(11) 0.136(10) Uani 1 1 d D . . . .
H047 H 0.282296 1.089545 0.677874 0.163 Uiso 0.53(4) 1 calc R . P D 1
H04C H 0.296253 1.079351 0.705332 0.163 Uiso 0.47(4) 1 calc R . P D 2
C049 C 0.3395(6) -0.7294(16) 0.2858(9) 0.073(6) Uiso 0.74(4) 1 d D . P C 1
C04A C 0.1782(5) -0.4031(12) 0.6088(11) 0.111(7) Uani 1 1 d . . . . .
H04D H 0.161501 -0.462247 0.599636 0.166 Uiso 1 1 calc GR . . . .
H04E H 0.163040 -0.355456 0.631276 0.166 Uiso 1 1 calc GR . . . .
H04F H 0.201763 -0.426638 0.628223 0.166 Uiso 1 1 calc GR . . . .
C04B C 0.2594(12) 1.071(3) 0.7517(13) 0.103(13) Uiso 0.53(4) 1 d D . P D 1
C04C C 0.2348(8) 1.081(3) 0.7115(14) 0.076(11) Uiso 0.47(4) 1 d D . P D 2
H04G H 0.215770 1.048923 0.687126 0.114 Uiso 0.47(4) 1 calc GR . P D 2
H04H H 0.235316 1.155705 0.704884 0.114 Uiso 0.47(4) 1 calc GR . P D 2
H04I H 0.226788 1.068517 0.748502 0.114 Uiso 0.47(4) 1 calc GR . P D 2
C0AA C 0.4828(9) 2.049(2) 0.2963(14) 0.085(9) Uiso 0.53(3) 1 d . . P E 1
H0AA H 0.502491 2.094745 0.313546 0.102 Uiso 0.53(3) 1 calc R . P E 1
H0AB H 0.490292 2.040585 0.258323 0.102 Uiso 0.53(3) 1 calc R . P E 1
C4 C 0.4420(10) 2.096(3) 0.3001(16) 0.096(10) Uiso 0.53(3) 1 d . . P E 1
H4A H 0.423050 2.054197 0.279852 0.144 Uiso 0.53(3) 1 calc GR . P E 1
H4B H 0.442621 2.165786 0.285297 0.144 Uiso 0.53(3) 1 calc GR . P E 1
H4C H 0.433759 2.098974 0.337650 0.144 Uiso 0.53(3) 1 calc GR . P E 1
C2A C 0.5745(17) 0.776(4) 0.474(2) 0.21(2) Uiso 0.82(3) 1 d . U P F 2
H2AA H 0.594541 0.813582 0.452933 0.253 Uiso 0.82(3) 1 calc R . P F 2
H2AB H 0.587525 0.717455 0.492478 0.253 Uiso 0.82(3) 1 calc R . P F 2
C3A C 0.5436(14) 0.742(4) 0.442(2) 0.188(18) Uiso 0.82(3) 1 d . U P F 2
H3AA H 0.531528 0.799207 0.421515 0.226 Uiso 0.82(3) 1 calc R . P F 2
H3AB H 0.522691 0.706858 0.463165 0.226 Uiso 0.82(3) 1 calc R . P F 2
C1AB C 0.5710(8) 0.653(2) 0.3991(11) 0.111(8) Uiso 0.82(3) 1 d . U P F 2
H1AA H 0.592275 0.690008 0.380606 0.167 Uiso 0.82(3) 1 calc GR . P F 2
H1AB H 0.552819 0.622985 0.372780 0.167 Uiso 0.82(3) 1 calc GR . P F 2
H1AC H 0.582541 0.598055 0.421001 0.167 Uiso 0.82(3) 1 calc GR . P F 2
C2AA C 0.3373(18) -0.834(3) 0.266(2) 0.19(2) Uiso 0.74(4) 1 d D . P C 2
H2AC H 0.323433 -0.882848 0.241562 0.227 Uiso 0.74(4) 1 calc R . P C 2
H2AD H 0.319202 -0.815145 0.295217 0.227 Uiso 0.74(4) 1 calc R . P C 2
C10A C 0.3881(13) -0.897(3) 0.2944(19) 0.086(16) Uiso 0.39(6) 1 d D . . C 2
C0 C 0.354(3) -0.722(8) 0.230(4) 0.15(4) Uiso 0.26(4) 1 d D . P C 2
H0A H 0.370570 -0.741771 0.198520 0.177 Uiso 0.26(4) 1 calc R . P C 2
H0B H 0.331412 -0.680235 0.217380 0.177 Uiso 0.26(4) 1 calc R . P C 2
C2AB C 0.3549(10) -0.850(2) 0.2711(14) 0.033(10) Uiso 0.26(4) 1 d D . P C 3


_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 C00T 1.232(11) . ?
O002 C016 1.225(11) . ?
O003 C01C 1.241(13) . ?
O004 C014 1.350(11) . ?
O005 C01H 1.351(12) . ?
O006 C02W 1.229(12) . ?
O007 C015 1.348(11) . ?
C008 C00M 1.428(12) . ?
C008 C00Q 1.407(12) . ?
C008 C01S 1.410(12) . ?
O009 C00I 1.199(13) . ?
O00A C00W 1.355(12) . ?
O00B C02A 1.222(12) . ?
O00C C01V 1.234(11) . ?
O00D C01B 1.331(11) . ?
O00E C02J 1.217(12) . ?
N00F C00I 1.372(14) . ?
N00F C03R 1.384(17) . ?
N00F C03T 1.469(15) . ?
O00G C02S 1.249(11) . ?
O00H C02K 1.246(13) . ?
C00I C02R 1.511(13) . ?
N00J C01D 1.421(13) . ?
N00J C032 1.383(13) . ?
N00J C03B 1.476(12) . ?
O00K C036 1.355(12) . ?
O00L C037 1.360(12) . ?
C00M C01O 1.401(13) . ?
C00M C020 1.404(11) . ?
N00N C00T 1.388(13) . ?
N00N C02K 1.394(13) . ?
N00N C03O 1.490(14) . ?
N00O C022 1.471(12) . ?
N00O C02N 1.417(14) . ?
N00O C02W 1.373(13) . ?
N00P C016 1.359(12) . ?
N00P C01V 1.377(12) . ?
N00P C021 1.492(11) . ?
C00Q C02E 1.340(14) . ?
O00R C01D 1.224(14) . ?
O00S C02X 1.378(12) . ?
C00T C01G 1.471(11) . ?
O00U C02N 1.217(13) . ?
O00V C02O 1.217(14) . ?
C00W C01A 1.406(12) . ?
C00W C01W 1.398(13) . ?
O00X C032 1.212(11) . ?
N00Y C02J 1.409(15) . ?
N00Y C02O 1.438(15) . ?
N00Y C03Z 1.470(15) . ?
C00Z C012 1.442(12) . ?
C00Z C015 1.408(13) . ?
C00Z C02V 1.467(11) . ?
N010 C02A 1.393(12) . ?
N010 C02S 1.364(13) . ?
N010 C03F 1.510(11) . ?
C011 C01H 1.385(13) . ?
C011 C01X 1.492(13) . ?
C011 C02H 1.442(16) . ?
C012 C01K 1.434(12) . ?
C012 C024 1.415(12) . ?
C013 C01V 1.480(12) . ?
C013 C024 1.410(12) . ?
C013 C03G 1.379(13) . ?
C014 C02B 1.387(12) . ?
C014 C02P 1.396(12) . ?
C015 C028 1.411(13) . ?
C016 C01P 1.473(12) . ?
C017 C01Z 1.443(15) . ?
C017 C02D 1.348(16) . ?
C018 C019 1.345(13) . ?
C018 C01C 1.466(13) . ?
C018 C01R 1.429(13) . ?
C019 C02X 1.417(11) . ?
C01A C02L 1.487(12) . ?
C01A C03K 1.412(13) . ?
C01B C01S 1.378(10) . ?
C01B C027 1.433(11) . ?
C01C N01J 1.388(14) . ?
C01D C023 1.449(14) . ?
C01E C02K 1.471(13) . ?
C01E C030 1.396(14) . ?
C01E C039 1.374(14) . ?
C01F C023 1.405(12) . ?
C01F C02F 1.398(13) . ?
C01F C02Z 1.415(11) . ?
C01G C01Y 1.375(14) . ?
C01G C030 1.417(13) . ?
C01H C02Q 1.425(12) . ?
C01I C02Z 1.449(12) . ?
C01I C035 1.346(13) . ?
N01J C03X 1.40(2) . ?
N01J C046 1.497(17) . ?
C01K C029 1.373(14) . ?
C01L C02R 1.361(14) . ?
C01L C036 1.383(13) . ?
C01M C01O 1.359(14) . ?
C01M C02E 1.400(14) . ?
O01N C03R 1.209(13) . ?
C01O C02A 1.493(13) . ?
C01P C024 1.418(12) . ?
C01P C028 1.369(13) . ?
C01Q C01W 1.370(14) . ?
C01Q C02C 1.408(13) . ?
C01Q C02J 1.474(14) . ?
C01R C01Z 1.407(12) . ?
C01R C038 1.381(15) . ?
C01S C02B 1.525(11) . ?
C01T C02T 1.353(16) . ?
C01T C039 1.415(15) . ?
C01U C025 1.369(14) . ?
C01U C034 1.385(14) . ?
C01X C036 1.374(12) . ?
C01X C03I 1.409(15) . ?
C01Y C037 1.419(12) . ?
C01Z C02V 1.418(13) . ?
C020 C027 1.379(13) . ?
C020 C02S 1.487(12) . ?
C021 C02Y 1.493(16) . ?
C022 C031 1.513(15) . ?
C023 C03A 1.373(13) . ?
C025 C03K 1.441(13) . ?
C026 C02I 1.390(14) . ?
C026 C02Q 1.373(15) . ?
C026 C02W 1.471(12) . ?
C029 C03G 1.405(14) . ?
C02B C02Z 1.415(13) . ?
C02C C02G 1.414(14) . ?
C02C C03K 1.420(12) . ?
C02D C03H 1.375(16) . ?
C02F C02P 1.372(13) . ?
C02F C032 1.480(11) . ?
C02G C02O 1.476(13) . ?
C02G C034 1.384(14) . ?
C02H C02I 1.435(15) . ?
C02H C03S 1.401(15) . ?
C02I C03C 1.421(15) . ?
C02L C02M 1.438(14) . ?
C02L C037 1.383(13) . ?
C02M C02T 1.398(14) . ?
C02M C030 1.426(12) . ?
C02N C03C 1.471(14) . ?
C02R C033 1.415(13) . ?
C02U C03F 1.514(19) . ?
C02U C03P 1.555(19) . ?
C02V C02X 1.362(13) . ?
C02Y C03D 1.550(15) . ?
C031 C03W 1.551(16) . ?
C033 C03I 1.435(14) . ?
C033 C03J 1.382(15) . ?
C035 C03A 1.417(13) . ?
C038 C03H 1.411(18) . ?
C038 C03X 1.473(19) . ?
C03B C042 1.51(2) . ?
C03C C03Q 1.364(15) . ?
C03D C040 1.48(2) . ?
O03E C03X 1.215(16) . ?
C03I C03N 1.423(15) . ?
C03J C03M 1.357(19) . ?
C03J C03R 1.517(17) . ?
C03L C03T 1.49(2) . ?
C03L C043 1.529(19) . ?
C03M C03V 1.44(2) . ?
C03N C03V 1.331(19) . ?
C03O C041 1.72(3) . ?
C03P C04A 1.50(3) . ?
C03Q C03U 1.392(17) . ?
C03S C03U 1.388(17) . ?
C03W C044 1.49(2) . ?
C03Y C043 1.45(2) . ?
C03Z C2A 1.60(5) . ?
C041 C0AA 1.60(3) . ?
C042 C047 1.538(19) . ?
C046 C049 1.70(3) . ?
C046 C0 1.69(4) . ?
C047 C04B 1.33(3) . ?
C047 C04C 1.36(3) . ?
C0AA C4 1.47(4) . ?
C2A C3A 1.35(6) . ?
C3A C1AB 1.80(5) . ?
C2AA C10A 1.98(7) . ?
C2AA C0 1.77(11) . ?

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
C00Q C008 C00M 117.8(8) . . ?
C00Q C008 C01S 123.9(8) . . ?
C01S C008 C00M 118.2(8) . . ?
C00I N00F C03R 127.3(9) . . ?
C00I N00F C03T 117.4(11) . . ?
C03R N00F C03T 115.2(10) . . ?
O009 C00I N00F 123.4(9) . . ?
O009 C00I C02R 121.2(9) . . ?
N00F C00I C02R 115.4(9) . . ?
C01D N00J C03B 117.0(9) . . ?
C032 N00J C01D 124.6(8) . . ?
C032 N00J C03B 118.1(8) . . ?
C01O C00M C008 119.1(8) . . ?
C01O C00M C020 120.3(8) . . ?
C020 C00M C008 120.6(8) . . ?
C00T N00N C02K 124.6(8) . . ?
C00T N00N C03O 119.3(9) . . ?
C02K N00N C03O 116.0(9) . . ?
C02N N00O C022 117.4(8) . . ?
C02W N00O C022 119.1(8) . . ?
C02W N00O C02N 123.5(8) . . ?
C016 N00P C01V 124.9(7) . . ?
C016 N00P C021 117.2(8) . . ?
C01V N00P C021 117.9(8) . . ?
C02E C00Q C008 121.0(8) . . ?
O001 C00T N00N 121.3(8) . . ?
O001 C00T C01G 121.4(9) . . ?
N00N C00T C01G 117.3(8) . . ?
O00A C00W C01A 122.6(8) . . ?
O00A C00W C01W 117.1(8) . . ?
C01W C00W C01A 120.1(8) . . ?
C02J N00Y C02O 125.1(8) . . ?
C02J N00Y C03Z 118.3(11) . . ?
C02O N00Y C03Z 116.6(11) . . ?
C012 C00Z C02V 121.8(8) . . ?
C015 C00Z C012 117.4(7) . . ?
C015 C00Z C02V 120.6(8) . . ?
C02A N010 C03F 116.9(8) . . ?
C02S N010 C02A 125.2(8) . . ?
C02S N010 C03F 118.0(8) . . ?
C01H C011 C01X 120.6(9) . . ?
C01H C011 C02H 118.7(9) . . ?
C02H C011 C01X 120.7(9) . . ?
C01K C012 C00Z 121.3(8) . . ?
C024 C012 C00Z 120.6(8) . . ?
C024 C012 C01K 118.1(8) . . ?
C024 C013 C01V 119.1(8) . . ?
C03G C013 C01V 120.8(8) . . ?
C03G C013 C024 120.1(8) . . ?
O004 C014 C02B 124.4(8) . . ?
O004 C014 C02P 115.4(8) . . ?
C02B C014 C02P 120.2(8) . . ?
O007 C015 C00Z 123.9(8) . . ?
O007 C015 C028 114.9(8) . . ?
C00Z C015 C028 121.1(8) . . ?
O002 C016 N00P 122.3(8) . . ?
O002 C016 C01P 119.8(8) . . ?
N00P C016 C01P 117.8(8) . . ?
C02D C017 C01Z 120.2(10) . . ?
C019 C018 C01C 119.3(9) . . ?
C019 C018 C01R 121.0(8) . . ?
C01R C018 C01C 119.6(8) . . ?
C018 C019 C02X 119.4(8) . . ?
C00W C01A C02L 120.5(8) . . ?
C00W C01A C03K 118.4(8) . . ?
C03K C01A C02L 121.0(8) . . ?
O00D C01B C01S 126.8(8) . . ?
O00D C01B C027 114.1(7) . . ?
C01S C01B C027 119.1(8) . . ?
O003 C01C C018 121.5(9) . . ?
O003 C01C N01J 121.2(9) . . ?
N01J C01C C018 117.2(9) . . ?
N00J C01D C023 116.6(9) . . ?
O00R C01D N00J 118.7(9) . . ?
O00R C01D C023 124.6(9) . . ?
C030 C01E C02K 119.9(9) . . ?
C039 C01E C02K 119.7(9) . . ?
C039 C01E C030 120.4(9) . . ?
C023 C01F C02Z 121.0(8) . . ?
C02F C01F C023 120.3(8) . . ?
C02F C01F C02Z 118.7(8) . . ?
C01Y C01G C00T 119.2(8) . . ?
C01Y C01G C030 121.2(8) . . ?
C030 C01G C00T 119.6(8) . . ?
O005 C01H C011 124.5(8) . . ?
O005 C01H C02Q 115.1(8) . . ?
C011 C01H C02Q 120.3(9) . . ?
C035 C01I C02Z 121.4(8) . . ?
C01C N01J C03X 125.3(10) . . ?
C01C N01J C046 115.7(11) . . ?
C03X N01J C046 118.8(11) . . ?
C029 C01K C012 120.2(8) . . ?
C02R C01L C036 120.5(9) . . ?
C01O C01M C02E 119.2(9) . . ?
C00M C01O C02A 119.9(8) . . ?
C01M C01O C00M 121.1(9) . . ?
C01M C01O C02A 118.9(9) . . ?
C024 C01P C016 119.6(8) . . ?
C028 C01P C016 120.2(8) . . ?
C028 C01P C024 120.1(8) . . ?
C01W C01Q C02C 119.6(8) . . ?
C01W C01Q C02J 120.9(9) . . ?
C02C C01Q C02J 119.5(9) . . ?
C01Z C01R C018 118.4(8) . . ?
C038 C01R C018 120.5(8) . . ?
C038 C01R C01Z 121.0(9) . . ?
C008 C01S C02B 119.2(7) . . ?
C01B C01S C008 121.6(7) . . ?
C01B C01S C02B 119.2(7) . . ?
C02T C01T C039 122.2(10) . . ?
C025 C01U C034 120.1(10) . . ?
O00C C01V N00P 120.8(8) . . ?
O00C C01V C013 121.4(9) . . ?
N00P C01V C013 117.8(7) . . ?
C01Q C01W C00W 121.9(9) . . ?
C036 C01X C011 121.8(9) . . ?
C036 C01X C03I 118.3(9) . . ?
C03I C01X C011 119.7(8) . . ?
C01G C01Y C037 120.5(9) . . ?
C01R C01Z C017 117.1(9) . . ?
C01R C01Z C02V 120.4(8) . . ?
C02V C01Z C017 122.4(8) . . ?
C00M C020 C02S 120.3(8) . . ?
C027 C020 C00M 119.6(8) . . ?
C027 C020 C02S 120.1(7) . . ?
N00P C021 C02Y 112.0(8) . . ?
N00O C022 C031 111.5(9) . . ?
C01F C023 C01D 121.0(8) . . ?
C03A C023 C01D 119.6(9) . . ?
C03A C023 C01F 119.4(8) . . ?
C012 C024 C01P 119.5(8) . . ?
C013 C024 C012 120.4(8) . . ?
C013 C024 C01P 120.1(8) . . ?
C01U C025 C03K 121.6(9) . . ?
C02I C026 C02W 119.7(9) . . ?
C02Q C026 C02I 121.5(9) . . ?
C02Q C026 C02W 118.6(9) . . ?
C020 C027 C01B 120.9(7) . . ?
C01P C028 C015 121.1(9) . . ?
C01K C029 C03G 121.0(9) . . ?
O00B C02A N010 120.6(9) . . ?
O00B C02A C01O 122.5(9) . . ?
N010 C02A C01O 116.9(8) . . ?
C014 C02B C01S 121.2(8) . . ?
C014 C02B C02Z 118.9(8) . . ?
C02Z C02B C01S 120.0(7) . . ?
C01Q C02C C02G 121.6(8) . . ?
C01Q C02C C03K 119.4(8) . . ?
C02G C02C C03K 119.1(8) . . ?
C017 C02D C03H 122.9(11) . . ?
C00Q C02E C01M 121.5(9) . . ?
C01F C02F C032 120.5(8) . . ?
C02P C02F C01F 120.4(8) . . ?
C02P C02F C032 119.1(8) . . ?
C02C C02G C02O 121.4(9) . . ?
C034 C02G C02C 121.0(9) . . ?
C034 C02G C02O 117.5(9) . . ?
C02I C02H C011 120.2(9) . . ?
C03S C02H C011 123.1(10) . . ?
C03S C02H C02I 116.7(10) . . ?
C026 C02I C02H 118.6(9) . . ?
C026 C02I C03C 121.0(9) . . ?
C03C C02I C02H 120.4(9) . . ?
O00E C02J N00Y 121.1(10) . . ?
O00E C02J C01Q 121.2(10) . . ?
N00Y C02J C01Q 117.6(8) . . ?
O00H C02K N00N 119.1(9) . . ?
O00H C02K C01E 123.5(9) . . ?
N00N C02K C01E 117.4(9) . . ?
C02M C02L C01A 120.1(8) . . ?
C037 C02L C01A 119.5(9) . . ?
C037 C02L C02M 120.3(8) . . ?
C02T C02M C02L 122.5(9) . . ?
C02T C02M C030 118.3(9) . . ?
C030 C02M C02L 119.2(8) . . ?
N00O C02N C03C 117.1(9) . . ?
O00U C02N N00O 120.1(9) . . ?
O00U C02N C03C 122.8(10) . . ?
O00V C02O N00Y 120.0(9) . . ?
O00V C02O C02G 125.1(10) . . ?
N00Y C02O C02G 114.9(9) . . ?
C02F C02P C014 121.3(8) . . ?
C026 C02Q C01H 120.7(9) . . ?
C01L C02R C00I 119.4(9) . . ?
C01L C02R C033 120.7(9) . . ?
C033 C02R C00I 119.9(9) . . ?
O00G C02S N010 122.5(8) . . ?
O00G C02S C020 120.2(8) . . ?
N010 C02S C020 117.2(8) . . ?
C01T C02T C02M 120.2(10) . . ?
C03F C02U C03P 111.0(12) . . ?
C01Z C02V C00Z 121.3(8) . . ?
C02X C02V C00Z 120.4(8) . . ?
C02X C02V C01Z 118.3(8) . . ?
O006 C02W N00O 119.5(8) . . ?
O006 C02W C026 122.1(9) . . ?
N00O C02W C026 118.4(9) . . ?
O00S C02X C019 113.5(8) . . ?
C02V C02X O00S 124.1(8) . . ?
C02V C02X C019 122.4(9) . . ?
C021 C02Y C03D 114.1(11) . . ?
C01F C02Z C01I 117.1(8) . . ?
C01F C02Z C02B 120.5(8) . . ?
C02B C02Z C01I 122.4(7) . . ?
C01E C030 C01G 121.0(8) . . ?
C01E C030 C02M 120.2(8) . . ?
C01G C030 C02M 118.8(8) . . ?
C022 C031 C03W 111.1(12) . . ?
N00J C032 C02F 116.7(8) . . ?
O00X C032 N00J 121.0(8) . . ?
O00X C032 C02F 122.3(9) . . ?
C02R C033 C03I 117.7(9) . . ?
C03J C033 C02R 122.0(10) . . ?
C03J C033 C03I 120.1(9) . . ?
C02G C034 C01U 120.6(10) . . ?
C01I C035 C03A 119.9(9) . . ?
O00K C036 C01L 114.8(8) . . ?
O00K C036 C01X 122.9(8) . . ?
C01X C036 C01L 122.3(9) . . ?
O00L C037 C01Y 115.3(8) . . ?
O00L C037 C02L 124.7(8) . . ?
C02L C037 C01Y 119.9(9) . . ?
C01R C038 C03H 120.4(10) . . ?
C01R C038 C03X 121.3(11) . . ?
C03H C038 C03X 118.2(12) . . ?
C01E C039 C01T 118.5(10) . . ?
C023 C03A C035 121.2(9) . . ?
N00J C03B C042 112.8(10) . . ?
C02I C03C C02N 119.3(9) . . ?
C03Q C03C C02I 120.8(9) . . ?
C03Q C03C C02N 119.8(10) . . ?
C040 C03D C02Y 113.5(12) . . ?
N010 C03F C02U 113.0(9) . . ?
C013 C03G C029 120.2(9) . . ?
C02D C03H C038 118.3(11) . . ?
C01X C03I C033 120.4(9) . . ?
C01X C03I C03N 123.8(10) . . ?
C03N C03I C033 115.7(10) . . ?
C033 C03J C03R 119.0(11) . . ?
C03M C03J C033 122.9(11) . . ?
C03M C03J C03R 118.1(11) . . ?
C01A C03K C025 121.8(8) . . ?
C01A C03K C02C 120.5(8) . . ?
C02C C03K C025 117.6(8) . . ?
C03T C03L C043 106.7(13) . . ?
C03J C03M C03V 117.1(12) . . ?
C03V C03N C03I 122.5(12) . . ?
N00N C03O C041 106.8(11) . . ?
C04A C03P C02U 111.1(14) . . ?
C03C C03Q C03U 119.1(10) . . ?
N00F C03R C03J 116.5(9) . . ?
O01N C03R N00F 122.6(12) . . ?
O01N C03R C03J 120.9(13) . . ?
C03U C03S C02H 121.4(10) . . ?
N00F C03T C03L 112.8(11) . . ?
C03S C03U C03Q 121.5(10) . . ?
C03N C03V C03M 121.4(13) . . ?
C044 C03W C031 113.9(12) . . ?
N01J C03X C038 115.9(11) . . ?
O03E C03X N01J 118.0(14) . . ?
O03E C03X C038 126.0(15) . . ?
N00Y C03Z C2A 114(2) . . ?
C0AA C041 C03O 106.5(19) . . ?
C03B C042 C047 113.7(15) . . ?
C03Y C043 C03L 110.1(16) . . ?
N01J C046 C049 110.7(14) . . ?
N01J C046 C0 120(4) . . ?
C04B C047 C042 119(3) . . ?
C04C C047 C042 112(2) . . ?
C4 C0AA C041 109(3) . . ?
C3A C2A C03Z 104(4) . . ?
C2A C3A C1AB 99(4) . . ?
C0 C2AA C10A 104(4) . . ?
C046 C0 C2AA 104(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 17.961
_oxdiff_exptl_absorpt_empirical_full_min 0.422
