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

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

data_2CT-18C6-I
_database_code_depnum_ccdc_archive 'CCDC 2078832'
loop_
_audit_author_name
_audit_author_address
'XIN CHEN'
;Hokkaido University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H54 N2 Na O16, 1.5(C3 H7 N1 O1)'
_chemical_formula_sum            'C58.50 H64.50 N3.50 Na O17.50'
_chemical_formula_weight         1119.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3113(2)
_cell_length_b                   13.4267(2)
_cell_length_c                   21.7047(4)
_cell_angle_alpha                104.103(2)
_cell_angle_beta                 95.2670(10)
_cell_angle_gamma                111.048(2)
_cell_volume                     2924.57(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13191
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.2260
_cell_measurement_theta_min      4.2820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31008
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.524
_diffrn_reflns_theta_min         3.678
_diffrn_ambient_temperature      293
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -20.00   0.50    0.71    --    0.00   0.00-180.00   78
  2  ω      6.00  93.00   0.50    2.84    --    5.00  28.00-150.00  174
  3  ω    -53.00  -2.00   0.50    2.84    --    5.00  28.00-150.00  102
  4  ω    -83.00  81.00   0.50    2.84    --    5.00  46.00 -60.00  328
  5  ω   -164.00-122.00   0.50    2.84    --  -95.70  55.00 -97.27   84
  6  ω   -165.00 -52.00   0.50    2.84    --  -95.70  55.00  99.00  226
  7  ω    -38.00 -12.00   0.50    2.84    --  -95.70  55.00 170.80   52
  8  ω   -183.00-156.00   0.50    2.84    --  -95.70  55.00-117.53   54
  9  ω    -82.00 -56.00   0.50    2.84    --  -95.70  55.00 141.71   52
 10  ω   -173.00-145.00   0.50    2.84    --  -95.70  55.00 -20.05   56
 11  ω   -184.00 -15.00   0.50    2.84    --  -95.70  55.00 -56.44  338
 12  ω   -185.00  -6.00   0.50    2.84    --  -95.70  55.00-132.29  358
 13  ω   -136.00  -6.00   0.50    2.84    --  -95.70  55.00  -8.15  260
 14  ω   -133.00 -35.00   0.50    2.84    --  -95.70  55.00  11.47  196
 15  ω   -177.00-138.00   0.50    2.84    --  -95.70  55.00  11.47   78
 16  ω   -185.00 -85.00   0.50    2.84    --  -95.70  55.00  59.87  200
 17  ω   -185.00-157.00   0.50    2.84    --  -95.70  55.00 -75.58   56
 18  ω   -126.00  -6.00   0.50    2.84    --  -95.70  55.00 -75.58  240
 19  ω   -165.00-138.00   0.50    2.84    --  -95.70  55.00 141.71   54
 20  ω    -94.00 -21.00   0.50    2.84    --  -95.70  55.00-117.53  146
 21  ω    -94.00 -69.00   0.50    2.84    --  -95.70  55.00 170.80   50
 22  ω   -164.00-120.00   0.50    2.84    --  -95.70  55.00 170.80   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0779846000
_diffrn_orient_matrix_UB_12      0.0392304000
_diffrn_orient_matrix_UB_13      -0.0435730000
_diffrn_orient_matrix_UB_21      0.1260392000
_diffrn_orient_matrix_UB_22      0.0932783000
_diffrn_orient_matrix_UB_23      -0.0027117000
_diffrn_orient_matrix_UB_31      0.0141013000
_diffrn_orient_matrix_UB_32      -0.0796505000
_diffrn_orient_matrix_UB_33      -0.0605697000
_diffrn_oxdiff_digest_frames     
;
01c148f4a37c1bc34117e88831088ee8c5032705992
;
_diffrn_oxdiff_digest_hkl        
;
01ea412295a5cba86fb6e14aeef136c973801c
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8241
_reflns_number_total             11017
_reflns_odcompleteness_completeness 98.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.321
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         11017
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1264P)²+0.6455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2087
_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, All O(H) groups
2. Restrained distances
 N6-C8
 1.5 with sigma of 0.02
 C8-C2
 2.4 with sigma of 0.02
 C7-N6
 1.5 with sigma of 0.02
 C8-C7
 2.4 with sigma of 0.02
 C4-N1 = C4A-N1A
 1.4 with sigma of 0.02
 O1-C4 = O1A-C4A
 1.24 with sigma of 0.02
 N1-O1 = N1A-O1A
 2.44 with sigma of 0.02
 C4-C3
 2.46 with sigma of 0.02
 C3-C5
 2.46 with sigma of 0.02
 C5-C4
 2.46 with sigma of 0.02
 N1-C3 = N1A-C3A
 1.45 with sigma of 0.02
 C3A-C4A
 2.46 with sigma of 0.02
 N1-C5 = N1A-C5A
 1.45 with sigma of 0.02
 C5A-C4A
 2.46 with sigma of 0.02
 C5A-C3A
 2.46 with sigma of 0.02
3. Rigid bond restraints
 C7, N6, C2, C8, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C8 \\sim C7 \\sim N6 \\sim C2 \\sim O2: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
O1 \\sim C4 \\sim N1 \\sim C3 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
C3A \\sim C5 \\sim N1 \\sim C5A \\sim C3 \\sim N1A \\sim C4A \\sim C4 \\sim O1
\\sim O1A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O01V, C01Z, N01S, C024, C020
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C7, N6, C2, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.001
 O1, C4, N1, C3, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C2)=Sof(H2)=Sof(O2)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(N6)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(1)
 Sof(O01B)=Sof(N01X)=Sof(C022)=Sof(H02M)=Sof(H02N)=Sof(H02O)=Sof(C025)=
 Sof(H02P)=Sof(H02Q)=Sof(H02R)=Sof(C6)=Sof(H6)=FVAR(1)
 Sof(N1A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(O1A)=0.5*(1-FVAR(3))
 Sof(N1)=Sof(O1)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=0.5*FVAR(3)
7.a Riding coordinates:
 C3A(H3AA,H3AB,H3AC), C5A(H5AA,H5AB,H5AC)
7.b Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C013(H01C,H01D), C019(H01E,H01F), C01C(H01G,H01H), C01F(H01K,
 H01L), C01H(H01N,H01O), C01K(H01R,H01S), C01M(H01T,H01U)
7.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00T(H00T), C00V(H00V), C00Y(H00Y), C010(H010), C011(H011),
 C014(H014), C015(H015), C016(H016), C017(H017), C01D(H01I), C01E(H01J),
 C01G(H01M), C01I(H01P), C01J(H01Q), C01N(H01V), C01O(H01W), C01Q(H01X),
 C01R(H01Y), C01T(H01Z), C01Y(H01), C01Z(H1), C6(H6), C2(H2), C4(H4), C4A(H4A)
7.d Idealised Me refined as rotating group:
 C020(H02A,H02B,H02C), C021(H02D,H02E,H02F), C022(H02M,H02N,H02O), C023(H02G,
 H02H,H02I), C024(H02J,H02K,H02L), C025(H02P,H02Q,H02R), C8(H8A,H8B,H8C),
 C7(H7A,H7B,H7C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
7.e Idealised tetrahedral OH refined as rotating group:
 O008(H008), O00B(H00B), O00D(H00D), O00I(H00I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na00 Na 0.77224(9) 0.82079(9) 0.24109(5) 0.0683(3) Uani 1 1 d . . . . .
O002 O 0.98628(14) 0.78755(14) 0.20145(8) 0.0600(4) Uani 1 1 d . . . . .
O003 O 0.56888(14) 0.85612(16) 0.27638(7) 0.0619(4) Uani 1 1 d . . . . .
O004 O 0.77851(14) 0.92116(15) 0.35905(7) 0.0607(4) Uani 1 1 d . . . . .
O005 O 1.00663(14) 0.91880(14) 0.32452(8) 0.0600(4) Uani 1 1 d . . . . .
O006 O 0.76932(14) 0.69580(14) 0.12136(7) 0.0575(4) Uani 1 1 d . . . . .
O007 O 0.56437(16) 0.75034(15) 0.15022(7) 0.0618(4) Uani 1 1 d . . . . .
O008 O 1.3871(2) 0.25402(17) 0.13825(9) 0.0744(5) Uani 1 1 d . . . . .
H008 H 1.385968 0.197795 0.112277 0.112 Uiso 1 1 calc GR . . . .
O009 O 0.61749(19) -0.06088(16) -0.07834(9) 0.0751(5) Uani 1 1 d . . . . .
O00A O 1.47633(19) 0.36144(19) 0.07815(11) 0.0805(6) Uani 1 1 d . . . . .
O00B O 0.6166(3) 0.7695(2) 0.74550(10) 0.0974(7) Uani 1 1 d . . . . .
H00B H 0.598205 0.755286 0.778921 0.146 Uiso 1 1 calc GR . . . .
O00C O -0.1323(2) 0.7494(2) 0.49124(13) 0.0971(7) Uani 1 1 d . . . . .
O00D O 0.7811(2) -0.00766(19) -0.12959(12) 0.1033(8) Uani 1 1 d . . . . .
H00D H 0.755111 -0.075699 -0.144880 0.155 Uiso 1 1 calc GR . . . .
C00E C 0.95988(19) 0.6824(2) 0.16234(10) 0.0522(5) Uani 1 1 d . . . . .
C00F C 0.8835(2) 0.4647(2) 0.07929(11) 0.0537(5) Uani 1 1 d . . . . .
O00G O 0.8476(3) 0.9776(2) 0.20846(13) 0.1004(7) Uani 1 1 d . . . . .
C00H C 0.83972(19) 0.6310(2) 0.11927(10) 0.0518(5) Uani 1 1 d . . . . .
O00I O -0.1132(2) 0.5997(2) 0.50835(17) 0.1153(10) Uani 1 1 d . . . . .
H00I H -0.185795 0.587277 0.516253 0.173 Uiso 1 1 calc GR . . . .
C00J C 0.8374(2) 0.3502(2) 0.03370(11) 0.0547(5) Uani 1 1 d . . . . .
C00K C 0.2986(2) 0.7763(2) 0.43805(11) 0.0555(5) Uani 1 1 d . . . . .
C00L C 1.1042(2) 0.4677(2) 0.12099(11) 0.0547(5) Uani 1 1 d . . . . .
C00M C 0.5530(2) 0.8495(2) 0.33727(10) 0.0542(5) Uani 1 1 d . . . . .
C00N C 1.3947(2) 0.3279(2) 0.10980(11) 0.0566(5) Uani 1 1 d . . . . .
C00O C 1.0058(2) 0.5183(2) 0.12056(11) 0.0551(5) Uani 1 1 d . . . . .
C00P C 0.6673(2) 0.8841(2) 0.38231(10) 0.0530(5) Uani 1 1 d . . . . .
C00Q C 0.5473(2) 0.8418(2) 0.53372(11) 0.0556(5) Uani 1 1 d . . . . .
C00R C 0.8022(2) 0.5237(2) 0.07993(11) 0.0546(5) Uani 1 1 d . . . . .
H00R H 0.720974 0.488754 0.052941 0.066 Uiso 1 1 calc R . . . .
O00S O 0.5052(3) 0.8774(3) 0.76644(10) 0.1150(9) Uani 1 1 d . . . . .
C00T C 0.4362(2) 0.8154(2) 0.35705(11) 0.0571(6) Uani 1 1 d . . . . .
H00T H 0.360355 0.794336 0.327422 0.069 Uiso 1 1 calc R . . . .
C00U C 0.5435(2) 0.8431(2) 0.46504(11) 0.0544(5) Uani 1 1 d . . . . .
C00V C 0.7144(2) 0.2705(2) 0.03001(11) 0.0570(6) Uani 1 1 d . . . . .
H00V H 0.659941 0.290547 0.055404 0.068 Uiso 1 1 calc R . . . .
C00W C 0.7519(2) 0.1309(2) -0.04979(11) 0.0577(5) Uani 1 1 d . . . . .
C00X C 1.2934(2) 0.3770(2) 0.11643(11) 0.0536(5) Uani 1 1 d . . . . .
C00Y C 1.0406(2) 0.6259(2) 0.16145(11) 0.0559(5) Uani 1 1 d . . . . .
H00Y H 1.121056 0.661034 0.189133 0.067 Uiso 1 1 calc R . . . .
C00Z C 0.4288(2) 0.8116(2) 0.42084(11) 0.0551(5) Uani 1 1 d . . . . .
C010 C 0.6614(2) 0.8789(2) 0.44448(11) 0.0570(6) Uani 1 1 d . . . . .
H010 H 0.737677 0.899813 0.473695 0.068 Uiso 1 1 calc R . . . .
C011 C 0.6722(2) 0.1622(2) -0.01086(11) 0.0574(5) Uani 1 1 d . . . . .
H011 H 0.590353 0.110216 -0.012272 0.069 Uiso 1 1 calc R . . . .
C012 C 0.6514(2) 0.6501(2) 0.07517(11) 0.0601(6) Uani 1 1 d . . . . .
H01A H 0.593960 0.580417 0.080527 0.072 Uiso 1 1 calc R . . . .
H01B H 0.668153 0.635211 0.031537 0.072 Uiso 1 1 calc R . . . .
C013 C 1.1070(2) 0.9485(2) 0.28923(12) 0.0603(6) Uani 1 1 d . . . . .
H01C H 1.189753 0.990846 0.318834 0.072 Uiso 1 1 calc R . . . .
H01D H 1.092445 0.994241 0.263482 0.072 Uiso 1 1 calc R . . . .
C014 C 1.3125(2) 0.4749(2) 0.10123(13) 0.0621(6) Uani 1 1 d . . . . .
H014 H 1.389200 0.511187 0.088856 0.074 Uiso 1 1 calc R . . . .
C015 C 1.2202(2) 0.5206(2) 0.10394(13) 0.0615(6) Uani 1 1 d . . . . .
H015 H 1.236513 0.587430 0.094195 0.074 Uiso 1 1 calc R . . . .
C016 C 0.9145(2) 0.3192(2) -0.00745(12) 0.0617(6) Uani 1 1 d . . . . .
H016 H 0.995380 0.371519 -0.007092 0.074 Uiso 1 1 calc R . . . .
C017 C 0.6131(2) 0.7863(2) 0.55861(12) 0.0613(6) Uani 1 1 d . . . . .
H017 H 0.655694 0.751107 0.532244 0.074 Uiso 1 1 calc R . . . .
C018 C 0.5556(2) 0.8354(2) 0.66200(11) 0.0617(6) Uani 1 1 d . . . . .
C019 C 0.4977(2) 0.8216(3) 0.16491(11) 0.0633(6) Uani 1 1 d . . . . .
H01E H 0.423149 0.798151 0.130742 0.076 Uiso 1 1 calc R . . . .
H01F H 0.553980 0.897880 0.168792 0.076 Uiso 1 1 calc R . . . .
C01A C 0.0547(2) 0.7163(2) 0.47116(12) 0.0614(6) Uani 1 1 d . . . . .
O01B O 0.3303(7) 0.4609(7) 0.4505(4) 0.101(2) Uani 0.712(12) 1 d . . P A 1
C01C C 0.4558(2) 0.8147(3) 0.22742(11) 0.0634(6) Uani 1 1 d . . . . .
H01G H 0.405070 0.859106 0.237931 0.076 Uiso 1 1 calc R . . . .
H01H H 0.403087 0.737811 0.224165 0.076 Uiso 1 1 calc R . . . .
C01D C 0.6169(2) 0.7821(2) 0.62162(12) 0.0642(6) Uani 1 1 d . . . . .
H01I H 0.660627 0.743453 0.637035 0.077 Uiso 1 1 calc R . . . .
C01E C 0.4875(2) 0.8968(2) 0.57512(11) 0.0604(6) Uani 1 1 d . . . . .
H01J H 0.444317 0.936068 0.559929 0.072 Uiso 1 1 calc R . . . .
C01F C 0.5905(2) 0.7339(2) 0.08623(10) 0.0606(6) Uani 1 1 d . . . . .
H01K H 0.648655 0.803941 0.081657 0.073 Uiso 1 1 calc R . . . .
H01L H 0.510937 0.706476 0.054684 0.073 Uiso 1 1 calc R . . . .
C01G C 0.4922(3) 0.8935(2) 0.63799(12) 0.0654(6) Uani 1 1 d . . . . .
H01M H 0.452149 0.930710 0.664916 0.079 Uiso 1 1 calc R . . . .
C01H C 0.8975(2) 0.9723(2) 0.40574(11) 0.0643(7) Uani 1 1 d . . . . .
H01N H 0.909793 0.918445 0.425580 0.077 Uiso 1 1 calc R . . . .
H01O H 0.896530 1.034307 0.439520 0.077 Uiso 1 1 calc R . . . .
C01I C 0.8719(3) 0.2120(2) -0.04853(12) 0.0638(6) Uani 1 1 d . . . . .
H01P H 0.924104 0.193317 -0.075973 0.077 Uiso 1 1 calc R . . . .
C01J C 0.2182(2) 0.8292(2) 0.42527(12) 0.0624(6) Uani 1 1 d . . . . .
H01Q H 0.245444 0.885039 0.405199 0.075 Uiso 1 1 calc R . . . .
C01K C 1.1071(2) 0.8435(2) 0.24634(12) 0.0629(6) Uani 1 1 d . . . . .
H01R H 1.177821 0.860582 0.223253 0.076 Uiso 1 1 calc R . . . .
H01S H 1.117870 0.796197 0.271904 0.076 Uiso 1 1 calc R . . . .
C01L C 0.7182(3) 0.0143(2) -0.09057(13) 0.0682(7) Uani 1 1 d . . . . .
C01M C 1.0039(2) 1.0130(2) 0.37022(12) 0.0684(7) Uani 1 1 d . . . . .
H01T H 0.988463 1.063287 0.348248 0.082 Uiso 1 1 calc R . . . .
H01U H 1.086078 1.053071 0.400447 0.082 Uiso 1 1 calc R . . . .
C01N C 0.0984(2) 0.8001(2) 0.44191(13) 0.0666(7) Uani 1 1 d . . . . .
H01V H 0.046215 0.837113 0.433400 0.080 Uiso 1 1 calc R . . . .
C01O C 0.2545(2) 0.6920(2) 0.46702(14) 0.0682(7) Uani 1 1 d . . . . .
H01W H 0.307354 0.655818 0.476104 0.082 Uiso 1 1 calc R . . . .
C01P C -0.0728(2) 0.6912(3) 0.49081(14) 0.0706(7) Uani 1 1 d . . . . .
C01Q C 0.1331(2) 0.6609(2) 0.48259(15) 0.0705(7) Uani 1 1 d . . . . .
H01X H 0.104006 0.602651 0.500770 0.085 Uiso 1 1 calc R . . . .
C01R C 1.1788(3) 0.3260(2) 0.13570(14) 0.0691(7) Uani 1 1 d . . . . .
H01Y H 1.164634 0.261401 0.147808 0.083 Uiso 1 1 calc R . . . .
N01S N 0.7565(3) 0.5120(3) 0.25367(15) 0.1079(10) Uani 1 1 d . U . . .
C01T C 1.0852(3) 0.3703(3) 0.13708(15) 0.0721(7) Uani 1 1 d . . . . .
H01Z H 1.008099 0.333738 0.149059 0.087 Uiso 1 1 calc R . . . .
C01U C 0.5566(3) 0.8308(3) 0.73046(13) 0.0758(8) Uani 1 1 d . . . . .
O01V O 0.7012(4) 0.6571(3) 0.26083(16) 0.1432(13) Uani 1 1 d . U . . .
N01W N 0.8619(4) 1.0290(3) 0.11713(18) 0.1231(12) Uani 1 1 d . . . . .
N01X N 0.4133(8) 0.5031(7) 0.3627(4) 0.112(2) Uani 0.712(12) 1 d . . P A 1
C01Y C 0.8915(4) 0.9829(3) 0.1596(2) 0.1019(11) Uani 1 1 d . . . . .
H01 H 0.951577 0.951345 0.151693 0.122 Uiso 1 1 calc R . . . .
C01Z C 0.6834(5) 0.5616(4) 0.2341(2) 0.1152(13) Uani 1 1 d . U . . .
H1 H 0.616002 0.520858 0.198500 0.138 Uiso 1 1 calc R . . . .
C020 C 0.7316(5) 0.3977(4) 0.2196(2) 0.1308(15) Uani 1 1 d . U . . .
H02A H 0.726022 0.355706 0.250083 0.196 Uiso 1 1 calc GR . . . .
H02B H 0.800603 0.395606 0.197394 0.196 Uiso 1 1 calc GR . . . .
H02C H 0.651546 0.365615 0.188801 0.196 Uiso 1 1 calc GR . . . .
C021 C 0.7636(6) 1.0746(5) 0.1222(4) 0.173(3) Uani 1 1 d . . . . .
H02D H 0.685543 1.023135 0.091929 0.260 Uiso 1 1 calc GR . . . .
H02E H 0.793084 1.144547 0.112535 0.260 Uiso 1 1 calc GR . . . .
H02F H 0.746961 1.086139 0.165388 0.260 Uiso 1 1 calc GR . . . .
C022 C 0.5392(8) 0.5273(9) 0.3934(4) 0.149(4) Uani 0.712(12) 1 d . . P A 1
H02M H 0.563531 0.466470 0.375428 0.224 Uiso 0.712(12) 1 calc GR . P A 1
H02N H 0.542451 0.537753 0.439001 0.224 Uiso 0.712(12) 1 calc GR . P A 1
H02O H 0.597890 0.594394 0.386893 0.224 Uiso 0.712(12) 1 calc GR . P A 1
C023 C 0.9152(7) 1.0282(6) 0.0599(3) 0.193(3) Uani 1 1 d . . . . .
H02G H 0.852627 0.971670 0.023433 0.289 Uiso 1 1 calc GR . . . .
H02H H 0.991232 1.012474 0.065112 0.289 Uiso 1 1 calc GR . . . .
H02I H 0.937514 1.099916 0.052658 0.289 Uiso 1 1 calc GR . . . .
C024 C 0.8635(6) 0.5781(6) 0.3062(3) 0.176(3) Uani 1 1 d . U . . .
H02J H 0.872161 0.654454 0.317506 0.264 Uiso 1 1 calc GR . . . .
H02K H 0.941072 0.573789 0.293532 0.264 Uiso 1 1 calc GR . . . .
H02L H 0.849315 0.550591 0.342911 0.264 Uiso 1 1 calc GR . . . .
C025 C 0.3935(11) 0.5117(11) 0.2972(5) 0.149(3) Uani 0.712(12) 1 d . . P A 1
H02P H 0.456821 0.580711 0.295260 0.224 Uiso 0.712(12) 1 calc GR . P A 1
H02Q H 0.308508 0.509910 0.285960 0.224 Uiso 0.712(12) 1 calc GR . P A 1
H02R H 0.402047 0.450150 0.267288 0.224 Uiso 0.712(12) 1 calc GR . P A 1
C6 C 0.3163(9) 0.4688(6) 0.3941(5) 0.119(3) Uani 0.712(12) 1 d . . P A 1
H6 H 0.232722 0.449664 0.372445 0.142 Uiso 0.712(12) 1 calc R . P A 1
C2 C 0.413(2) 0.4825(11) 0.4286(10) 0.126(6) Uani 0.288(12) 1 d D U P A 2
H2 H 0.472177 0.501512 0.466397 0.151 Uiso 0.288(12) 1 calc R . P A 2
O2 O 0.296(3) 0.432(2) 0.4284(15) 0.127(7) Uani 0.288(12) 1 d . U P A 2
C8 C 0.374(3) 0.504(4) 0.3230(13) 0.172(8) Uani 0.288(12) 1 d D U P A 2
H8A H 0.391060 0.458968 0.286068 0.257 Uiso 0.288(12) 1 calc GR . P A 2
H8B H 0.396291 0.578287 0.319739 0.257 Uiso 0.288(12) 1 calc GR . P A 2
H8C H 0.283738 0.471860 0.324287 0.257 Uiso 0.288(12) 1 calc GR . P A 2
N6 N 0.452(3) 0.508(3) 0.3834(13) 0.163(8) Uani 0.288(12) 1 d D U P A 2
C7 C 0.585(2) 0.529(2) 0.3762(10) 0.176(8) Uani 0.288(12) 1 d D U P A 2
H7A H 0.625111 0.505205 0.407687 0.264 Uiso 0.288(12) 1 calc GR . P A 2
H7B H 0.632201 0.607123 0.382866 0.264 Uiso 0.288(12) 1 calc GR . P A 2
H7C H 0.585539 0.487462 0.333445 0.264 Uiso 0.288(12) 1 calc GR . P A 2
N1 N 0.9396(12) 0.2808(9) 0.3205(6) 0.134(3) Uani 0.387(4) 1 d D U P B 1
O1 O 1.0586(10) 0.4632(9) 0.3255(6) 0.172(4) Uani 0.387(4) 1 d D U P B 1
C3 C 0.8320(13) 0.2037(13) 0.3346(8) 0.144(4) Uani 0.387(4) 1 d D U P B 1
H3A H 0.858649 0.184702 0.371845 0.216 Uiso 0.387(4) 1 calc GR . P B 1
H3B H 0.793584 0.137456 0.298133 0.216 Uiso 0.387(4) 1 calc GR . P B 1
H3C H 0.769907 0.236077 0.343337 0.216 Uiso 0.387(4) 1 calc GR . P B 1
C4 C 0.9738(13) 0.3953(10) 0.3446(7) 0.144(3) Uani 0.387(4) 1 d D U P B 1
H4 H 0.932332 0.421877 0.375744 0.173 Uiso 0.387(4) 1 calc R . P B 1
C5 C 1.0332(13) 0.2483(12) 0.2866(7) 0.143(4) Uani 0.387(4) 1 d D U P B 1
H5A H 1.078588 0.220872 0.313399 0.215 Uiso 0.387(4) 1 calc GR . P B 1
H5B H 1.093777 0.312093 0.277874 0.215 Uiso 0.387(4) 1 calc GR . P B 1
H5C H 0.988168 0.190712 0.246575 0.215 Uiso 0.387(4) 1 calc GR . P B 1
N1A N 0.865(3) 0.268(3) 0.3246(18) 0.138(5) Uani 0.113(4) 1 d D U P B 2
C3A C 0.777(4) 0.155(3) 0.293(2) 0.139(9) Uani 0.113(4) 1 d D U P B 2
H3AA H 0.690053 0.150430 0.282545 0.209 Uiso 0.113(4) 1 d R . P B 2
H3AB H 0.779043 0.109990 0.320805 0.209 Uiso 0.113(4) 1 d R . P B 2
H3AC H 0.804363 0.129500 0.254025 0.209 Uiso 0.113(4) 1 d R . P B 2
C4A C 0.828(4) 0.344(3) 0.3671(18) 0.145(7) Uani 0.113(4) 1 d D U P B 2
H4A H 0.743300 0.317501 0.373068 0.174 Uiso 0.113(4) 1 calc R . P B 2
C5A C 0.986(4) 0.309(4) 0.304(3) 0.144(7) Uani 0.113(4) 1 d D U P B 2
H5AA H 1.053199 0.300777 0.330488 0.216 Uiso 0.113(4) 1 d R . P B 2
H5AB H 1.006969 0.386707 0.309508 0.216 Uiso 0.113(4) 1 d R . P B 2
H5AC H 0.978609 0.270707 0.259578 0.216 Uiso 0.113(4) 1 d R . P B 2
O1A O 0.899(3) 0.444(3) 0.3981(16) 0.159(8) Uani 0.113(4) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na00 O002 2.7879(17) . ?
Na00 O003 2.6520(17) . ?
Na00 O004 2.5677(18) . ?
Na00 O005 2.7371(18) . ?
Na00 O006 2.7184(17) . ?
Na00 O007 2.6372(18) . ?
Na00 O00G 2.282(3) . ?
Na00 O01V 2.216(3) . ?
O002 C00E 1.367(3) . ?
O002 C01K 1.429(3) . ?
O003 C00M 1.370(3) . ?
O003 C01C 1.423(3) . ?
O004 C00P 1.369(2) . ?
O004 C01H 1.434(3) . ?
O005 C013 1.421(3) . ?
O005 C01M 1.416(3) . ?
O006 C00H 1.371(3) . ?
O006 C012 1.424(3) . ?
O007 C019 1.414(3) . ?
O007 C01F 1.428(3) . ?
O008 C00N 1.273(3) . ?
O009 C01L 1.321(3) . ?
O00A C00N 1.223(3) . ?
O00B C01U 1.317(4) . ?
O00C C01P 1.200(3) . ?
O00D C01L 1.204(3) . ?
C00E C00H 1.406(3) . ?
C00E C00Y 1.379(3) . ?
C00F C00J 1.485(3) . ?
C00F C00O 1.406(3) . ?
C00F C00R 1.411(3) . ?
O00G C01Y 1.219(5) . ?
C00H C00R 1.372(3) . ?
O00I C01P 1.311(4) . ?
C00J C00V 1.398(3) . ?
C00J C016 1.398(3) . ?
C00K C00Z 1.490(3) . ?
C00K C01J 1.386(3) . ?
C00K C01O 1.387(4) . ?
C00L C00O 1.498(3) . ?
C00L C015 1.383(3) . ?
C00L C01T 1.383(4) . ?
C00M C00P 1.400(3) . ?
C00M C00T 1.380(3) . ?
C00N C00X 1.515(3) . ?
C00O C00Y 1.390(3) . ?
C00P C010 1.375(3) . ?
C00Q C00U 1.492(3) . ?
C00Q C017 1.387(3) . ?
C00Q C01E 1.399(3) . ?
O00S C01U 1.202(3) . ?
C00T C00Z 1.407(3) . ?
C00U C00Z 1.401(3) . ?
C00U C010 1.400(3) . ?
C00V C011 1.388(3) . ?
C00W C011 1.394(3) . ?
C00W C01I 1.395(4) . ?
C00W C01L 1.488(4) . ?
C00X C014 1.379(4) . ?
C00X C01R 1.388(3) . ?
C012 C01F 1.500(3) . ?
C013 C01K 1.488(3) . ?
C014 C015 1.387(3) . ?
C016 C01I 1.377(4) . ?
C017 C01D 1.380(3) . ?
C018 C01D 1.386(3) . ?
C018 C01G 1.388(4) . ?
C018 C01U 1.501(4) . ?
C019 C01C 1.491(3) . ?
C01A C01N 1.385(4) . ?
C01A C01P 1.486(3) . ?
C01A C01Q 1.388(4) . ?
O01B C6 1.255(14) . ?
C01E C01G 1.373(3) . ?
C01H C01M 1.498(3) . ?
C01J C01N 1.377(3) . ?
C01O C01Q 1.385(3) . ?
C01R C01T 1.388(4) . ?
N01S C01Z 1.333(6) . ?
N01S C020 1.442(6) . ?
N01S C024 1.426(6) . ?
O01V C01Z 1.205(5) . ?
N01W C01Y 1.309(5) . ?
N01W C021 1.449(7) . ?
N01W C023 1.430(7) . ?
N01X C022 1.402(10) . ?
N01X C025 1.458(11) . ?
N01X C6 1.345(11) . ?
C2 O2 1.24(4) . ?
C2 N6 1.19(2) . ?
C8 N6 1.491(18) . ?
N6 C7 1.456(18) . ?
N1 C3 1.401(13) . ?
N1 C4 1.389(13) . ?
N1 C5 1.473(12) . ?
O1 C4 1.246(13) . ?
N1A C3A 1.429(17) . ?
N1A C4A 1.404(17) . ?
N1A C5A 1.436(18) . ?
C4A O1A 1.262(19) . ?

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
O003 Na00 O002 178.27(7) . . ?
O003 Na00 O005 120.75(6) . . ?
O003 Na00 O006 123.93(6) . . ?
O004 Na00 O002 122.02(6) . . ?
O004 Na00 O003 58.81(5) . . ?
O004 Na00 O005 62.63(5) . . ?
O004 Na00 O006 173.40(7) . . ?
O004 Na00 O007 121.38(6) . . ?
O005 Na00 O002 59.84(5) . . ?
O006 Na00 O002 55.44(5) . . ?
O006 Na00 O005 115.27(5) . . ?
O007 Na00 O002 116.56(6) . . ?
O007 Na00 O003 62.57(5) . . ?
O007 Na00 O005 170.42(7) . . ?
O007 Na00 O006 61.78(5) . . ?
O00G Na00 O002 84.32(8) . . ?
O00G Na00 O003 94.09(9) . . ?
O00G Na00 O004 96.45(9) . . ?
O00G Na00 O005 83.85(8) . . ?
O00G Na00 O006 89.42(9) . . ?
O00G Na00 O007 86.97(9) . . ?
O01V Na00 O002 91.16(12) . . ?
O01V Na00 O003 90.35(12) . . ?
O01V Na00 O004 90.60(10) . . ?
O01V Na00 O005 98.66(12) . . ?
O01V Na00 O006 83.49(10) . . ?
O01V Na00 O007 90.15(12) . . ?
O01V Na00 O00G 172.88(12) . . ?
C00E O002 Na00 114.71(12) . . ?
C00E O002 C01K 117.36(17) . . ?
C01K O002 Na00 117.77(12) . . ?
C00M O003 Na00 114.32(13) . . ?
C00M O003 C01C 117.76(17) . . ?
C01C O003 Na00 117.01(12) . . ?
C00P O004 Na00 116.93(13) . . ?
C00P O004 C01H 116.59(17) . . ?
C01H O004 Na00 120.39(12) . . ?
C013 O005 Na00 109.53(13) . . ?
C01M O005 Na00 106.12(13) . . ?
C01M O005 C013 112.45(18) . . ?
C00H O006 Na00 116.14(13) . . ?
C00H O006 C012 116.67(17) . . ?
C012 O006 Na00 116.84(12) . . ?
C019 O007 Na00 109.69(13) . . ?
C019 O007 C01F 113.44(18) . . ?
C01F O007 Na00 113.38(12) . . ?
O002 C00E C00H 115.08(19) . . ?
O002 C00E C00Y 125.80(19) . . ?
C00Y C00E C00H 119.1(2) . . ?
C00O C00F C00J 123.0(2) . . ?
C00O C00F C00R 118.5(2) . . ?
C00R C00F C00J 118.46(19) . . ?
C01Y O00G Na00 125.2(3) . . ?
O006 C00H C00E 114.9(2) . . ?
O006 C00H C00R 125.74(19) . . ?
C00R C00H C00E 119.4(2) . . ?
C00V C00J C00F 120.78(19) . . ?
C00V C00J C016 118.0(2) . . ?
C016 C00J C00F 121.2(2) . . ?
C01J C00K C00Z 119.5(2) . . ?
C01J C00K C01O 118.4(2) . . ?
C01O C00K C00Z 122.1(2) . . ?
C015 C00L C00O 118.4(2) . . ?
C015 C00L C01T 118.0(2) . . ?
C01T C00L C00O 123.6(2) . . ?
O003 C00M C00P 115.32(19) . . ?
O003 C00M C00T 125.5(2) . . ?
C00T C00M C00P 119.1(2) . . ?
O008 C00N C00X 116.3(2) . . ?
O00A C00N O008 125.3(2) . . ?
O00A C00N C00X 118.5(2) . . ?
C00F C00O C00L 123.5(2) . . ?
C00Y C00O C00F 118.9(2) . . ?
C00Y C00O C00L 117.56(19) . . ?
O004 C00P C00M 114.98(19) . . ?
O004 C00P C010 125.34(19) . . ?
C010 C00P C00M 119.7(2) . . ?
C017 C00Q C00U 120.0(2) . . ?
C017 C00Q C01E 118.0(2) . . ?
C01E C00Q C00U 122.0(2) . . ?
C00H C00R C00F 121.8(2) . . ?
C00M C00T C00Z 121.7(2) . . ?
C00Z C00U C00Q 123.34(19) . . ?
C00Z C00U C010 118.9(2) . . ?
C010 C00U C00Q 117.8(2) . . ?
C011 C00V C00J 121.2(2) . . ?
C011 C00W C01I 118.4(2) . . ?
C011 C00W C01L 123.4(2) . . ?
C01I C00W C01L 118.1(2) . . ?
C014 C00X C00N 119.6(2) . . ?
C014 C00X C01R 117.7(2) . . ?
C01R C00X C00N 122.7(2) . . ?
C00E C00Y C00O 122.2(2) . . ?
C00T C00Z C00K 117.8(2) . . ?
C00U C00Z C00K 123.5(2) . . ?
C00U C00Z C00T 118.69(19) . . ?
C00P C010 C00U 121.8(2) . . ?
C00V C011 C00W 120.3(2) . . ?
O006 C012 C01F 107.74(19) . . ?
O005 C013 C01K 108.0(2) . . ?
C00X C014 C015 121.7(2) . . ?
C00L C015 C014 120.6(2) . . ?
C01I C016 C00J 120.7(2) . . ?
C01D C017 C00Q 121.5(2) . . ?
C01D C018 C01U 121.3(3) . . ?
C01G C018 C01D 118.8(2) . . ?
C01G C018 C01U 120.0(2) . . ?
O007 C019 C01C 107.6(2) . . ?
C01N C01A C01P 118.9(2) . . ?
C01N C01A C01Q 118.7(2) . . ?
C01Q C01A C01P 122.3(3) . . ?
O003 C01C C019 107.81(19) . . ?
C017 C01D C018 120.2(2) . . ?
C01G C01E C00Q 120.6(2) . . ?
O007 C01F C012 108.0(2) . . ?
C01E C01G C018 121.0(2) . . ?
O004 C01H C01M 107.05(19) . . ?
C016 C01I C00W 121.3(2) . . ?
C01N C01J C00K 120.8(3) . . ?
O002 C01K C013 107.82(18) . . ?
O009 C01L C00W 114.0(2) . . ?
O00D C01L O009 124.3(3) . . ?
O00D C01L C00W 121.6(3) . . ?
O005 C01M C01H 108.1(2) . . ?
C01J C01N C01A 120.8(2) . . ?
C01Q C01O C00K 120.9(2) . . ?
O00C C01P O00I 123.3(2) . . ?
O00C C01P C01A 123.4(3) . . ?
O00I C01P C01A 113.4(2) . . ?
C01O C01Q C01A 120.2(3) . . ?
C00X C01R C01T 120.6(3) . . ?
C01Z N01S C020 120.3(4) . . ?
C01Z N01S C024 117.5(5) . . ?
C020 N01S C024 122.1(5) . . ?
C00L C01T C01R 121.3(2) . . ?
O00B C01U C018 113.0(2) . . ?
O00S C01U O00B 124.7(3) . . ?
O00S C01U C018 122.3(3) . . ?
C01Z O01V Na00 138.2(3) . . ?
C01Y N01W C021 121.8(5) . . ?
C01Y N01W C023 122.2(5) . . ?
C023 N01W C021 115.7(4) . . ?
C022 N01X C025 118.3(8) . . ?
C6 N01X C022 118.4(8) . . ?
C6 N01X C025 123.2(8) . . ?
O00G C01Y N01W 126.1(4) . . ?
O01V C01Z N01S 122.6(5) . . ?
O01B C6 N01X 124.7(8) . . ?
N6 C2 O2 124(3) . . ?
C2 N6 C8 127(2) . . ?
C2 N6 C7 122(2) . . ?
C7 N6 C8 110.9(17) . . ?
C3 N1 C5 123.0(11) . . ?
C4 N1 C3 121.6(12) . . ?
C4 N1 C5 115.0(10) . . ?
O1 C4 N1 121.6(13) . . ?
C3A N1A C5A 118.4(17) . . ?
C4A N1A C3A 121.5(17) . . ?
C4A N1A C5A 119.3(17) . . ?
O1A C4A N1A 126(2) . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.893
####################################################################### 
# 
# 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_2CT-18C6-II
_database_code_depnum_ccdc_archive 'CCDC 2078834'
loop_
_audit_author_name
_audit_author_address
'XIN CHEN'
;Hokkaido University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H60 N3 Na O17'
_chemical_formula_weight         1082.07

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'
Na Na 0.1353 0.1239 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1094(8)
_cell_length_b                   25.3405(16)
_cell_length_c                   26.7457(16)
_cell_angle_alpha                105.281(5)
_cell_angle_beta                 90.128(5)
_cell_angle_gamma                91.834(5)
_cell_volume                     8565.8(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3912
_cell_measurement_theta_min      4.2980
_cell_measurement_theta_max      56.1310

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             3420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89237
_diffrn_reflns_av_unetI/netI     0.1585
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.800
_diffrn_reflns_theta_max         72.839
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             32350
_reflns_number_gt                5998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1338P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32350
_refine_ls_number_parameters     2123
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.3090
_refine_ls_R_factor_gt           0.0812
_refine_ls_wR_factor_ref         0.3523
_refine_ls_wR_factor_gt          0.2120
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.8163(4) 0.23750(17) 0.49281(18) 0.0666(13) Uani 1 1 d . . . . .
Na2 Na 1.4829(4) 0.90350(18) 0.15929(19) 0.0683(13) Uani 1 1 d . . . . .
Na3 Na -0.15222(15) 0.42996(14) 0.17407(17) 0.0678(14) Uani 1 1 d . . . . .
O8 O -0.2214(2) 0.3552(2) 0.2141(3) 0.075(3) Uani 1 1 d . . . . .
O11 O -0.13506(10) 0.44920(10) 0.2790(3) 0.066(2) Uani 1 1 d . . . . .
O14 O -0.06241(10) 0.52768(10) 0.2328(3) 0.059(2) Uani 1 1 d . . . . .
O21 O -0.07772(18) 0.51048(18) 0.1343(3) 0.059(2) Uani 1 1 d . . . . .
O24 O -0.1642(2) 0.4164(2) 0.0730(4) 0.097(3) Uani 1 1 d . . . . .
O27 O -0.2369(2) 0.3378(2) 0.1166(3) 0.063(2) Uani 1 1 d . . . . .
O37 O -0.1333(7) -0.0473(4) -0.0331(5) 0.131(5) Uani 1 1 d D . . . .
H37 H -0.145579 -0.079245 -0.048930 0.197 Uiso 1 1 calc R U . . .
O38 O -0.2965(8) -0.0381(3) -0.0487(4) 0.093(3) Uani 1 1 d . . . . .
O46 O 0.5606(7) 0.6781(3) 0.0504(4) 0.101(3) Uani 1 1 d . . . . .
O47 O 0.5710(6) 0.5884(3) 0.0119(3) 0.074(3) Uani 1 1 d . . . . .
H47 H 0.637(9) 0.607(4) 0.003(5) 0.111 Uiso 1 1 d . U . . .
O55 O 0.0224(7) 0.0363(3) 0.2844(4) 0.086(3) Uani 1 1 d . . . . .
H55 H 0.033720 0.011172 0.297396 0.129 Uiso 1 1 calc R U . . .
O56 O -0.1217(8) -0.0129(4) 0.2559(4) 0.098(3) Uani 1 1 d . . . . .
O64 O 0.4831(6) 0.7792(3) 0.3533(3) 0.078(3) Uani 1 1 d . . . . .
O65 O 0.5867(6) 0.7104(3) 0.3470(3) 0.070(2) Uani 1 1 d . . . . .
C4 C -0.1941(8) 0.1942(4) 0.1161(4) 0.054(3) Uani 1 1 d . . . . .
C5 C -0.1726(8) 0.2023(4) 0.1683(5) 0.054(3) Uani 1 1 d . . . . .
C6 C -0.1762(8) 0.2561(5) 0.2023(4) 0.060(3) Uani 1 1 d . . . . .
H6 H -0.161270 0.260565 0.237185 0.072 Uiso 1 1 calc R U . . .
C7 C -0.2007(8) 0.3020(5) 0.1864(4) 0.056(3) Uani 1 1 d . . . . .
C9 C -0.2080(9) 0.3606(4) 0.2675(4) 0.065(3) Uani 1 1 d . . . . .
H9A H -0.139676 0.351171 0.275067 0.078 Uiso 1 1 calc R U . . .
H9B H -0.257217 0.337685 0.279776 0.078 Uiso 1 1 calc R U . . .
C10 C -0.2259(9) 0.4214(4) 0.2918(4) 0.071(4) Uani 1 1 d . . . . .
H10A H -0.286535 0.432860 0.277267 0.085 Uiso 1 1 calc R U . . .
H10B H -0.233376 0.428757 0.329073 0.085 Uiso 1 1 calc R U . . .
C12 C -0.1567(8) 0.5070(4) 0.3019(4) 0.061(3) Uani 1 1 d . . . . .
H12A H -0.163991 0.514617 0.339135 0.073 Uiso 1 1 calc R U . . .
H12B H -0.218529 0.516937 0.287078 0.073 Uiso 1 1 calc R U . . .
C13 C -0.0650(9) 0.5372(4) 0.2882(4) 0.059(3) Uani 1 1 d . . . . .
H13I H -0.069182 0.576076 0.304521 0.071 Uiso 1 1 calc R U . . .
H13J H -0.003295 0.524336 0.300443 0.071 Uiso 1 1 calc R U . . .
C15 C 0.0212(9) 0.5452(4) 0.2110(5) 0.056(3) Uani 1 1 d . . . . .
C16 C 0.1034(8) 0.5729(4) 0.2378(4) 0.056(3) Uani 1 1 d . . . . .
H16 H 0.103059 0.581277 0.273781 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1887(8) 0.5893(4) 0.2134(4) 0.052(3) Uani 1 1 d . . . . .
C18 C 0.1872(9) 0.5751(4) 0.1587(5) 0.056(3) Uani 1 1 d . . . . .
C19 C 0.0988(8) 0.5479(4) 0.1320(4) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.098585 0.539405 0.095969 0.067 Uiso 1 1 calc R U . . .
C20 C 0.0129(9) 0.5330(4) 0.1559(4) 0.054(3) Uani 1 1 d . . . . .
C22 C -0.08559(14) 0.50162(14) 0.0797(4) 0.061(3) Uani 1 1 d . . . . .
H22D H -0.027477 0.481975 0.062729 0.073 Uiso 1 1 calc R U . . .
H22E H -0.088200 0.536225 0.070706 0.073 Uiso 1 1 calc R U . . .
C23 C -0.1830(7) 0.4682(5) 0.0635(4) 0.075(3) Uani 1 1 d . . . . .
H23A H -0.240022 0.485393 0.083781 0.090 Uiso 1 1 calc R U . . .
H23B H -0.197873 0.464021 0.027050 0.090 Uiso 1 1 calc R U . . .
C25 C -0.2700(9) 0.3908(4) 0.0582(4) 0.064(3) Uani 1 1 d . . . . .
H25A H -0.321191 0.409539 0.081908 0.077 Uiso 1 1 calc R U . . .
H25B H -0.288594 0.391071 0.023104 0.077 Uiso 1 1 calc R U . . .
C26 C -0.2571(9) 0.3340(4) 0.0626(4) 0.058(3) Uani 1 1 d . . . . .
H26A H -0.318644 0.311819 0.050978 0.069 Uiso 1 1 calc R U . . .
H26B H -0.200719 0.317327 0.041477 0.069 Uiso 1 1 calc R U . . .
C28 C -0.2184(8) 0.2922(4) 0.1322(5) 0.057(3) Uani 1 1 d . . . . .
C29 C -0.2137(8) 0.2405(4) 0.0983(4) 0.055(3) Uani 1 1 d . . . . .
H29 H -0.223759 0.236230 0.062978 0.066 Uiso 1 1 calc R U . . .
C30 C -0.1959(10) 0.1390(5) 0.0775(5) 0.063(3) Uani 1 1 d . . . . .
C31 C -0.1161(10) 0.1048(5) 0.0748(5) 0.071(4) Uani 1 1 d . . . . .
H31 H -0.059213 0.115960 0.096224 0.085 Uiso 1 1 calc R U . . .
C32 C -0.1207(9) 0.0534(5) 0.0397(5) 0.073(4) Uani 1 1 d . . . . .
H32 H -0.065622 0.030589 0.036907 0.087 Uiso 1 1 calc R U . . .
C33 C -0.2055(10) 0.0361(5) 0.0095(5) 0.064(3) Uani 1 1 d . . . . .
C34 C -0.2820(10) 0.0717(5) 0.0127(5) 0.073(4) Uani 1 1 d . . . . .
H34 H -0.338334 0.061003 -0.009311 0.087 Uiso 1 1 calc R U . . .
C35 C -0.2800(10) 0.1227(5) 0.0467(5) 0.066(3) Uani 1 1 d . . . . .
H35 H -0.334825 0.145535 0.048758 0.079 Uiso 1 1 calc R U . . .
C36 C -0.2170(11) -0.0203(5) -0.0279(5) 0.077(4) Uani 1 1 d D . . . .
C39 C 0.2722(9) 0.5904(4) 0.1271(4) 0.057(3) Uani 1 1 d . . . . .
C40 C 0.3187(9) 0.6425(4) 0.1390(5) 0.060(3) Uani 1 1 d . . . . .
H40 H 0.295618 0.669361 0.167057 0.072 Uiso 1 1 calc R U . . .
C41 C 0.3988(9) 0.6551(5) 0.1097(5) 0.064(3) Uani 1 1 d . . . . .
H41 H 0.427850 0.690296 0.118123 0.077 Uiso 1 1 calc R U . . .
C42 C 0.4357(9) 0.6160(5) 0.0683(5) 0.060(3) Uani 1 1 d . . . . .
C43 C 0.3878(9) 0.5639(5) 0.0552(4) 0.059(3) Uani 1 1 d . . . . .
H43 H 0.410769 0.537291 0.026868 0.070 Uiso 1 1 calc R U . . .
C44 C 0.3082(8) 0.5517(4) 0.0831(4) 0.056(3) Uani 1 1 d . . . . .
H44 H 0.276790 0.517049 0.072976 0.067 Uiso 1 1 calc R U . . .
C45 C 0.5272(10) 0.6318(5) 0.0430(5) 0.069(4) Uani 1 1 d . . . . .
C48 C -0.1479(9) 0.1567(4) 0.1924(4) 0.051(3) Uani 1 1 d . . . . .
C49 C -0.2068(9) 0.1108(5) 0.1859(4) 0.061(3) Uani 1 1 d . . . . .
H49 H -0.266831 0.107133 0.166547 0.074 Uiso 1 1 calc R U . . .
C50 C -0.1798(9) 0.0685(4) 0.2076(5) 0.062(3) Uani 1 1 d . . . . .
H50 H -0.221481 0.036983 0.201839 0.075 Uiso 1 1 calc R U . . .
C51 C -0.0927(10) 0.0729(5) 0.2372(5) 0.060(3) Uani 1 1 d . . . . .
C52 C -0.0334(9) 0.1213(4) 0.2455(5) 0.060(3) Uani 1 1 d . . . . .
H52 H 0.025250 0.125523 0.265951 0.073 Uiso 1 1 calc R U . . .
C53 C -0.0597(9) 0.1625(5) 0.2242(5) 0.065(3) Uani 1 1 d . . . . .
H53 H -0.019338 0.194448 0.230689 0.078 Uiso 1 1 calc R U . . .
C54 C -0.0664(11) 0.0274(5) 0.2606(5) 0.071(4) Uani 1 1 d . . . . .
C57 C 0.2740(9) 0.6222(4) 0.2459(4) 0.055(3) Uani 1 1 d . . . . .
C58 C 0.3717(9) 0.6063(5) 0.2470(5) 0.065(3) Uani 1 1 d . . . . .
H58 H 0.389868 0.572150 0.226851 0.078 Uiso 1 1 calc R U . . .
C59 C 0.4439(9) 0.6404(5) 0.2779(5) 0.069(4) Uani 1 1 d . . . . .
H59 H 0.509662 0.628062 0.279124 0.083 Uiso 1 1 calc R U . . .
C60 C 0.4221(10) 0.6921(4) 0.3069(4) 0.055(3) Uani 1 1 d . . . . .
C61 C 0.3235(9) 0.7075(5) 0.3057(5) 0.064(3) Uani 1 1 d . . . . .
H61 H 0.305877 0.741851 0.325535 0.077 Uiso 1 1 calc R U . . .
C62 C 0.2500(9) 0.6740(5) 0.2763(4) 0.060(3) Uani 1 1 d . . . . .
H62 H 0.183557 0.685813 0.276422 0.072 Uiso 1 1 calc R U . . .
C63 C 0.5030(10) 0.7301(5) 0.3378(4) 0.061(3) Uani 1 1 d . . . . .
O70 O 1.4030(5) 0.8242(3) 0.1988(3) 0.057(2) Uani 1 1 d . . . . .
O73 O 1.5193(5) 0.9109(2) 0.2586(3) 0.0476(18) Uani 1 1 d . . . . .
O76 O 1.5734(6) 0.9951(3) 0.2166(3) 0.061(2) Uani 1 1 d . . . . .
O83 O 1.5399(5) 0.9818(2) 0.1197(3) 0.0538(19) Uani 1 1 d . . . . .
O86 O 1.4825(5) 0.8821(2) 0.0541(3) 0.0519(19) Uani 1 1 d . . . . .
O89 O 1.3982(5) 0.8061(3) 0.1009(3) 0.056(2) Uani 1 1 d . . . . .
O99 O 0.8499(7) 0.5544(3) -0.0202(3) 0.082(3) Uani 1 1 d . . . . .
O100 O 0.7461(6) 0.6227(3) -0.0128(3) 0.075(3) Uani 1 1 d . . . . .
O108 O 1.4541(7) 1.3450(4) 0.0772(4) 0.101(3) Uani 1 1 d . . . . .
O109 O 1.3115(8) 1.2967(4) 0.0490(4) 0.095(3) Uani 1 1 d . . . . .
H109 H 1.299464 1.323509 0.038463 0.142 Uiso 1 1 calc R U . . .
O117 O 0.7728(8) 0.6566(4) 0.2835(4) 0.100(3) Uani 1 1 d . . . . .
O118 O 0.7609(7) 0.7456(3) 0.3223(3) 0.089(3) Uani 1 1 d . . . . .
H118 H 0.707660 0.735053 0.333044 0.133 Uiso 1 1 calc R U . . .
O126 O 1.4672(8) 1.3796(4) 0.3666(5) 0.120(4) Uani 1 1 d . . . . .
H126 H 1.479072 1.411562 0.366576 0.180 Uiso 1 1 calc R U . . .
O127 O 1.6302(7) 1.3718(3) 0.3827(4) 0.094(3) Uani 1 1 d . . . . .
C66 C 1.1440(9) 0.7441(4) 0.1216(5) 0.055(3) Uani 1 1 d . . . . .
C67 C 1.1460(8) 0.7575(4) 0.1752(4) 0.050(3) Uani 1 1 d . . . . .
C68 C 1.2300(8) 0.7851(4) 0.2021(4) 0.050(3) Uani 1 1 d . . . . .
H68 H 1.230616 0.794471 0.238182 0.060 Uiso 1 1 calc R U . . .
C69 C 1.3128(8) 0.7988(4) 0.1762(4) 0.052(3) Uani 1 1 d . . . . .
C71 C 1.4135(8) 0.8321(4) 0.2546(4) 0.062(3) Uani 1 1 d . . . . .
H71A H 1.407628 0.797236 0.263070 0.074 Uiso 1 1 calc R U . . .
H71B H 1.360425 0.855380 0.272606 0.074 Uiso 1 1 calc R U . . .
C72 C 1.5163(8) 0.8585(4) 0.2703(4) 0.056(3) Uani 1 1 d . . . . .
H72A H 1.527708 0.863339 0.307075 0.067 Uiso 1 1 calc R U . . .
H72B H 1.569067 0.835715 0.251436 0.067 Uiso 1 1 calc R U . . .
C74 C 1.6072(8) 0.9446(4) 0.2765(5) 0.062(3) Uani 1 1 d . . . . .
H74A H 1.666041 0.929439 0.256567 0.075 Uiso 1 1 calc R U . . .
H74B H 1.620384 0.946207 0.312615 0.075 Uiso 1 1 calc R U . . .
C75 C 1.5909(10) 1.0002(4) 0.2711(5) 0.066(4) Uani 1 1 d . . . . .
H75A H 1.532444 1.015858 0.291162 0.080 Uiso 1 1 calc R U . . .
H75B H 1.650498 1.023835 0.283501 0.080 Uiso 1 1 calc R U . . .
C77 C 1.5534(8) 1.0414(4) 0.2027(4) 0.053(3) Uani 1 1 d . . . . .
C78 C 1.5497(8) 1.0934(4) 0.2345(4) 0.056(3) Uani 1 1 d . . . . .
H78 H 1.562461 1.099076 0.269786 0.068 Uiso 1 1 calc R U . . .
C79 C 1.5273(8) 1.1383(4) 0.2157(5) 0.056(3) Uani 1 1 d . . . . .
C80 C 1.5064(8) 1.1310(4) 0.1629(4) 0.055(3) Uani 1 1 d . . . . .
C81 C 1.5104(8) 1.0785(4) 0.1316(4) 0.053(3) Uani 1 1 d . . . . .
H81 H 1.496468 1.072196 0.096336 0.064 Uiso 1 1 calc R U . . .
C82 C 1.5343(9) 1.0350(4) 0.1506(5) 0.056(3) Uani 1 1 d . . . . .
C84 C 1.5440(9) 0.9712(4) 0.0646(4) 0.061(3) Uani 1 1 d . . . . .
H84A H 1.597971 0.993757 0.055270 0.074 Uiso 1 1 calc R U . . .
H84B H 1.479888 0.980492 0.051490 0.074 Uiso 1 1 calc R U . . .
C85 C 1.5632(9) 0.9132(4) 0.0411(5) 0.069(4) Uani 1 1 d . . . . .
H85A H 1.567590 0.906289 0.003780 0.083 Uiso 1 1 calc R U . . .
H85B H 1.627206 0.903563 0.054131 0.083 Uiso 1 1 calc R U . . .
C87 C 1.4888(9) 0.8238(4) 0.0314(4) 0.061(3) Uani 1 1 d . . . . .
H87A H 1.549796 0.810547 0.043998 0.074 Uiso 1 1 calc R U . . .
H87B H 1.492843 0.816281 -0.005982 0.074 Uiso 1 1 calc R U . . .
C88 C 1.3974(9) 0.7952(4) 0.0456(4) 0.063(3) Uani 1 1 d . . . . .
H88A H 1.335868 0.808700 0.033727 0.076 Uiso 1 1 calc R U . . .
H88B H 1.399712 0.756158 0.029714 0.076 Uiso 1 1 calc R U . . .
C90 C 1.3128(8) 0.7886(4) 0.1215(4) 0.049(3) Uani 1 1 d . . . . .
C91 C 1.2272(9) 0.7599(4) 0.0958(4) 0.058(3) Uani 1 1 d . . . . .
H91 H 1.225485 0.750812 0.059775 0.070 Uiso 1 1 calc R U . . .
C92 C 1.0598(8) 0.7108(4) 0.0874(4) 0.050(3) Uani 1 1 d . . . . .
C93 C 0.9638(10) 0.7272(5) 0.0869(5) 0.067(4) Uani 1 1 d . . . . .
H93 H 0.947558 0.761537 0.107499 0.081 Uiso 1 1 calc R U . . .
C94 C 0.8872(9) 0.6943(5) 0.0563(5) 0.068(4) Uani 1 1 d . . . . .
H94 H 0.821428 0.706964 0.056141 0.081 Uiso 1 1 calc R U . . .
C95 C 0.9104(8) 0.6427(4) 0.0262(4) 0.050(3) Uani 1 1 d . . . . .
C96 C 1.0090(9) 0.6262(5) 0.0280(4) 0.059(3) Uani 1 1 d . . . . .
H96 H 1.025144 0.591366 0.008555 0.071 Uiso 1 1 calc R U . . .
C97 C 1.0861(9) 0.6596(4) 0.0579(4) 0.059(3) Uani 1 1 d . . . . .
H97 H 1.152588 0.647821 0.057851 0.071 Uiso 1 1 calc R U . . .
C98 C 0.8285(9) 0.6034(5) -0.0044(5) 0.059(3) Uani 1 1 d . . . . .
C101 C 1.4817(9) 1.1765(4) 0.1393(4) 0.055(3) Uani 1 1 d . . . . .
C102 C 1.3949(9) 1.1717(4) 0.1100(4) 0.061(3) Uani 1 1 d . . . . .
H102 H 1.354195 1.139868 0.104371 0.073 Uiso 1 1 calc R U . . .
C103 C 1.3665(10) 1.2128(5) 0.0887(5) 0.066(3) Uani 1 1 d . . . . .
H103 H 1.306323 1.209248 0.069403 0.079 Uiso 1 1 calc R U . . .
C104 C 1.4282(9) 1.2592(4) 0.0962(5) 0.061(3) Uani 1 1 d . . . . .
C105 C 1.5162(8) 1.2646(5) 0.1258(5) 0.063(3) Uani 1 1 d . . . . .
H105 H 1.558193 1.295875 0.130746 0.076 Uiso 1 1 calc R U . . .
C106 C 1.5411(9) 1.2238(5) 0.1477(5) 0.064(3) Uani 1 1 d . . . . .
H106 H 1.599076 1.227996 0.168662 0.077 Uiso 1 1 calc R U . . .
C107 C 1.4004(10) 1.3045(5) 0.0736(5) 0.070(4) Uani 1 1 d . . . . .
C110 C 1.0598(8) 0.7431(4) 0.2066(4) 0.051(3) Uani 1 1 d . . . . .
C111 C 1.0164(9) 0.6907(4) 0.1942(4) 0.057(3) Uani 1 1 d . . . . .
H111 H 1.041335 0.663947 0.166499 0.069 Uiso 1 1 calc R U . . .
C112 C 0.9375(9) 0.6781(5) 0.2224(5) 0.061(3) Uani 1 1 d . . . . .
H112 H 0.909166 0.642726 0.213434 0.073 Uiso 1 1 calc R U . . .
C113 C 0.8972(9) 0.7171(5) 0.2647(5) 0.063(3) Uani 1 1 d . . . . .
C114 C 0.9450(8) 0.7691(4) 0.2776(4) 0.056(3) Uani 1 1 d . . . . .
H114 H 0.921405 0.795855 0.305624 0.067 Uiso 1 1 calc R U . . .
C115 C 1.0262(8) 0.7817(4) 0.2497(4) 0.055(3) Uani 1 1 d . . . . .
H115 H 1.058339 0.816134 0.259827 0.066 Uiso 1 1 calc R U . . .
C116 C 0.8060(10) 0.7038(5) 0.2922(5) 0.069(4) Uani 1 1 d . . . . .
C119 C 1.5272(9) 1.1941(4) 0.2544(4) 0.053(3) Uani 1 1 d . . . . .
C120 C 1.4492(10) 1.2295(4) 0.2588(5) 0.070(4) Uani 1 1 d . . . . .
H120 H 1.391133 1.219024 0.238066 0.084 Uiso 1 1 calc R U . . .
C121 C 1.4552(11) 1.2808(5) 0.2936(5) 0.079(4) Uani 1 1 d . . . . .
H121 H 1.401111 1.304215 0.296141 0.095 Uiso 1 1 calc R U . . .
C122 C 1.5408(10) 1.2975(5) 0.3246(5) 0.062(3) Uani 1 1 d . . . . .
C123 C 1.6203(10) 1.2613(4) 0.3205(5) 0.068(4) Uani 1 1 d . . . . .
H123 H 1.678483 1.271465 0.341141 0.082 Uiso 1 1 calc R U . . .
C124 C 1.6120(10) 1.2105(4) 0.2855(5) 0.066(4) Uani 1 1 d . . . . .
H124 H 1.665403 1.186625 0.282837 0.079 Uiso 1 1 calc R U . . .
C125 C 1.5523(12) 1.3533(5) 0.3605(5) 0.073(4) Uani 1 1 d . . . . .
O132 O 0.9064(6) 0.3284(3) 0.5502(3) 0.063(2) Uani 1 1 d . . . . .
O135 O 0.8522(5) 0.2445(2) 0.5923(3) 0.0450(17) Uani 1 1 d . . . . .
O138 O 0.7352(5) 0.1575(3) 0.5326(3) 0.0544(19) Uani 1 1 d . . . . .
O145 O 0.7306(5) 0.1389(3) 0.4338(3) 0.060(2) Uani 1 1 d . . . . .
O148 O 0.8163(5) 0.2150(2) 0.3869(3) 0.0526(19) Uani 1 1 d . . . . .
O151 O 0.8728(5) 0.3148(2) 0.4531(3) 0.0534(19) Uani 1 1 d . . . . .
O161 O 0.6431(7) 0.6306(4) 0.3823(4) 0.090(3) Uani 1 1 d . . . . .
H161 H 0.649589 0.634788 0.353054 0.135 Uiso 1 1 calc R U . . .
O162 O 0.7880(7) 0.6791(4) 0.4103(4) 0.097(3) Uani 1 1 d . . . . .
O170 O 0.1825(6) -0.1130(3) 0.3137(3) 0.079(3) Uani 1 1 d . . . . .
O171 O 0.0802(6) -0.0440(3) 0.3193(3) 0.071(2) Uani 1 1 d . . . . .
O179 O 0.7999(8) 0.7128(4) 0.6994(5) 0.131(5) Uani 1 1 d . . . . .
H179 H 0.810851 0.743686 0.718314 0.197 Uiso 1 1 calc R U . . .
O180 O 0.9625(8) 0.7046(3) 0.7155(4) 0.094(3) Uani 1 1 d . . . . .
O188 O 0.1066(8) -0.0112(4) 0.6170(4) 0.106(4) Uani 1 1 d . . . . .
O189 O 0.0959(6) 0.0781(3) 0.6544(4) 0.077(3) Uani 1 1 d . . . . .
H189 H 0.040596 0.068283 0.663754 0.116 Uiso 1 1 calc R U . . .
C128 C 0.8387(8) 0.4643(5) 0.4968(4) 0.056(3) Uani 1 1 d . . . . .
C129 C 0.8601(9) 0.4721(4) 0.5489(5) 0.056(3) Uani 1 1 d . . . . .
C130 C 0.8829(8) 0.4275(4) 0.5680(4) 0.057(3) Uani 1 1 d . . . . .
H130 H 0.898024 0.433554 0.603074 0.069 Uiso 1 1 calc R U . . .
C131 C 0.8838(8) 0.3755(5) 0.5367(4) 0.054(3) Uani 1 1 d . . . . .
C133 C 0.9230(9) 0.3333(4) 0.6036(4) 0.059(3) Uani 1 1 d . . . . .
H13A H 0.863674 0.348330 0.623304 0.071 Uiso 1 1 calc R U . . .
H13B H 0.981443 0.357706 0.616243 0.071 Uiso 1 1 calc R U . . .
C134 C 0.9419(8) 0.2773(4) 0.6100(4) 0.058(3) Uani 1 1 d . . . . .
H13C H 1.000230 0.261814 0.589705 0.070 Uiso 1 1 calc R U . . .
H13D H 0.955505 0.279154 0.646079 0.070 Uiso 1 1 calc R U . . .
C136 C 0.8479(9) 0.1928(4) 0.6039(4) 0.059(3) Uani 1 1 d . . . . .
H13E H 0.858322 0.197738 0.640756 0.071 Uiso 1 1 calc R U . . .
H13F H 0.901309 0.170031 0.585551 0.071 Uiso 1 1 calc R U . . .
C137 C 0.7461(8) 0.1658(4) 0.5877(4) 0.061(3) Uani 1 1 d . . . . .
H13G H 0.740966 0.130990 0.596289 0.073 Uiso 1 1 calc R U . . .
H13H H 0.692558 0.188758 0.605555 0.073 Uiso 1 1 calc R U . . .
C139 C 0.6491(9) 0.1326(4) 0.5097(4) 0.054(3) Uani 1 1 d . . . . .
C140 C 0.5665(8) 0.1193(4) 0.5356(5) 0.060(3) Uani 1 1 d . . . . .
H140 H 0.568009 0.129051 0.571687 0.071 Uiso 1 1 calc R U . . .
C141 C 0.4796(9) 0.0915(4) 0.5096(4) 0.056(3) Uani 1 1 d . . . . .
C142 C 0.4784(9) 0.0780(4) 0.4554(4) 0.054(3) Uani 1 1 d . . . . .
C143 C 0.5637(8) 0.0941(4) 0.4296(4) 0.057(3) Uani 1 1 d . . . . .
H143 H 0.562733 0.085620 0.393615 0.068 Uiso 1 1 calc R U . . .
C144 C 0.6468(9) 0.1215(4) 0.4558(4) 0.049(3) Uani 1 1 d . . . . .
C146 C 0.7302(8) 0.1299(4) 0.3792(4) 0.057(3) Uani 1 1 d . . . . .
H14A H 0.669340 0.144576 0.368053 0.068 Uiso 1 1 calc R U . . .
H14B H 0.730765 0.091019 0.362484 0.068 Uiso 1 1 calc R U . . .
C147 C 0.8232(9) 0.1580(4) 0.3649(4) 0.060(3) Uani 1 1 d . . . . .
H14C H 0.883843 0.144828 0.377902 0.072 Uiso 1 1 calc R U . . .
H14D H 0.827836 0.150243 0.327504 0.072 Uiso 1 1 calc R U . . .
C149 C 0.8976(10) 0.2474(4) 0.3753(4) 0.068(4) Uani 1 1 d . . . . .
H14E H 0.905165 0.239769 0.338037 0.082 Uiso 1 1 calc R U . . .
H14F H 0.960703 0.238592 0.389844 0.082 Uiso 1 1 calc R U . . .
C150 C 0.8772(10) 0.3064(4) 0.3973(4) 0.066(3) Uani 1 1 d . . . . .
H15A H 0.931274 0.329169 0.388400 0.079 Uiso 1 1 calc R U . . .
H15B H 0.812932 0.315418 0.384076 0.079 Uiso 1 1 calc R U . . .
C152 C 0.8665(8) 0.3671(4) 0.4833(4) 0.050(3) Uani 1 1 d . . . . .
C153 C 0.8448(8) 0.4100(4) 0.4642(4) 0.057(3) Uani 1 1 d . . . . .
H153 H 0.833520 0.403928 0.428708 0.068 Uiso 1 1 calc R U . . .
C154 C 0.8146(9) 0.5104(4) 0.4729(4) 0.054(3) Uani 1 1 d . . . . .
C155 C 0.8751(9) 0.5562(5) 0.4809(5) 0.066(3) Uani 1 1 d . . . . .
H155 H 0.934640 0.559370 0.500588 0.080 Uiso 1 1 calc R U . . .
C156 C 0.8490(9) 0.5983(5) 0.4598(4) 0.062(3) Uani 1 1 d . . . . .
H156 H 0.890791 0.629797 0.466035 0.074 Uiso 1 1 calc R U . . .
C157 C 0.7611(9) 0.5944(5) 0.4295(5) 0.062(3) Uani 1 1 d . . . . .
C158 C 0.6980(9) 0.5454(5) 0.4203(4) 0.063(3) Uani 1 1 d . . . . .
H158 H 0.639588 0.541339 0.399696 0.076 Uiso 1 1 calc R U . . .
C159 C 0.7251(9) 0.5038(5) 0.4426(4) 0.061(3) Uani 1 1 d . . . . .
H159 H 0.684408 0.472090 0.437405 0.073 Uiso 1 1 calc R U . . .
C160 C 0.7319(11) 0.6391(5) 0.4064(5) 0.069(4) Uani 1 1 d . . . . .
C163 C 0.3947(9) 0.0436(4) 0.4211(4) 0.052(3) Uani 1 1 d . . . . .
C164 C 0.2988(11) 0.0607(5) 0.4206(5) 0.077(4) Uani 1 1 d . . . . .
H164 H 0.283260 0.095136 0.441166 0.093 Uiso 1 1 calc R U . . .
C165 C 0.2208(9) 0.0278(4) 0.3900(4) 0.063(3) Uani 1 1 d . . . . .
H165 H 0.155425 0.040914 0.389700 0.076 Uiso 1 1 calc R U . . .
C166 C 0.2425(9) -0.0239(5) 0.3606(4) 0.056(3) Uani 1 1 d . . . . .
C167 C 0.3431(10) -0.0412(5) 0.3610(4) 0.064(3) Uani 1 1 d . . . . .
H167 H 0.359853 -0.075646 0.340943 0.077 Uiso 1 1 calc R U . . .
C168 C 0.4166(9) -0.0075(4) 0.3906(4) 0.061(3) Uani 1 1 d . . . . .
H168 H 0.483026 -0.019437 0.390105 0.073 Uiso 1 1 calc R U . . .
C169 C 0.1632(9) -0.0643(5) 0.3288(4) 0.053(3) Uani 1 1 d . . . . .
C172 C 0.8634(9) 0.5281(4) 0.5890(4) 0.053(3) Uani 1 1 d . . . . .
C173 C 0.7836(9) 0.5627(5) 0.5921(5) 0.068(4) Uani 1 1 d . . . . .
H173 H 0.726513 0.551967 0.570701 0.081 Uiso 1 1 calc R U . . .
C174 C 0.7890(10) 0.6136(5) 0.6272(5) 0.072(4) Uani 1 1 d . . . . .
H174 H 0.734332 0.636656 0.630027 0.087 Uiso 1 1 calc R U . . .
C175 C 0.8745(10) 0.6307(5) 0.6581(5) 0.063(3) Uani 1 1 d . . . . .
C176 C 0.9530(9) 0.5948(5) 0.6549(4) 0.062(3) Uani 1 1 d . . . . .
H176 H 1.009939 0.604801 0.676503 0.075 Uiso 1 1 calc R U . . .
C177 C 0.9467(9) 0.5441(4) 0.6195(4) 0.058(3) Uani 1 1 d . . . . .
H177 H 1.000867 0.520716 0.616574 0.070 Uiso 1 1 calc R U . . .
C178 C 0.8852(11) 0.6856(5) 0.6936(6) 0.077(4) Uani 1 1 d . . . . .
C181 C 0.3924(8) 0.0758(4) 0.5397(4) 0.048(3) Uani 1 1 d . . . . .
C182 C 0.3571(9) 0.1150(5) 0.5834(4) 0.061(3) Uani 1 1 d . . . . .
H182 H 0.387742 0.149877 0.592741 0.074 Uiso 1 1 calc R U . . .
C183 C 0.2794(9) 0.1027(4) 0.6119(4) 0.060(3) Uani 1 1 d . . . . .
H183 H 0.256756 0.128882 0.640723 0.073 Uiso 1 1 calc R U . . .
C184 C 0.2332(8) 0.0500(5) 0.5977(4) 0.051(3) Uani 1 1 d . . . . .
C185 C 0.2700(9) 0.0115(5) 0.5560(5) 0.064(3) Uani 1 1 d . . . . .
H185 H 0.240294 -0.023543 0.547032 0.077 Uiso 1 1 calc R U . . .
C186 C 0.3483(9) 0.0235(5) 0.5279(5) 0.062(3) Uani 1 1 d . . . . .
H186 H 0.372926 -0.003504 0.500328 0.074 Uiso 1 1 calc R U . . .
C187 C 0.1402(11) 0.0356(5) 0.6242(5) 0.077(4) Uani 1 1 d . . . . .
O190 O 0.9665(7) 0.1905(4) 0.4765(4) 0.093(3) Uani 1 1 d . . . . .
N192 N 1.0436(10) 0.1242(6) 0.5021(5) 0.100(4) Uani 1 1 d . . . . .
C191 C 0.9738(12) 0.1432(7) 0.4771(6) 0.091(5) Uani 1 1 d . . . . .
H191 H 0.925520 0.118163 0.458047 0.109 Uiso 1 1 calc R U . . .
C193 C 1.1221(12) 0.1608(7) 0.5333(6) 0.139(8) Uani 1 1 d . . . . .
H19A H 1.129444 0.193386 0.521491 0.208 Uiso 1 1 calc R U . . .
H19B H 1.185854 0.142710 0.529861 0.208 Uiso 1 1 calc R U . . .
H19C H 1.102323 0.170480 0.569028 0.208 Uiso 1 1 calc R U . . .
C194 C 1.0406(15) 0.0689(7) 0.5046(7) 0.147(8) Uani 1 1 d . . . . .
H19D H 1.028026 0.067671 0.539640 0.220 Uiso 1 1 calc R U . . .
H19E H 1.104853 0.052846 0.493601 0.220 Uiso 1 1 calc R U . . .
H19F H 0.987049 0.048923 0.482360 0.220 Uiso 1 1 calc R U . . .
O195 O 1.6328(7) 0.8576(4) 0.1429(4) 0.091(3) Uani 1 1 d . . . . .
N197 N 1.7098(11) 0.7904(6) 0.1679(5) 0.105(5) Uani 1 1 d . . . . .
C196 C 1.6380(11) 0.8091(7) 0.1437(6) 0.092(5) Uani 1 1 d . . . . .
H196 H 1.587798 0.784398 0.126026 0.111 Uiso 1 1 calc R U . . .
C198 C 1.7887(14) 0.8270(8) 0.1989(8) 0.152(8) Uani 1 1 d . . . . .
H19G H 1.786731 0.862225 0.191824 0.229 Uiso 1 1 calc R U . . .
H19H H 1.854531 0.811929 0.190058 0.229 Uiso 1 1 calc R U . . .
H19I H 1.776475 0.830956 0.235028 0.229 Uiso 1 1 calc R U . . .
C199 C 1.7087(13) 0.7347(8) 0.1721(6) 0.147(8) Uani 1 1 d . . . . .
H19J H 1.702913 0.734617 0.207856 0.220 Uiso 1 1 calc R U . . .
H19K H 1.770886 0.717821 0.158400 0.220 Uiso 1 1 calc R U . . .
H19L H 1.651628 0.714507 0.152807 0.220 Uiso 1 1 calc R U . . .
O200 O -0.2996(7) 0.4756(4) 0.1902(4) 0.091(3) Uani 1 1 d . . . . .
N202 N -0.3797(10) 0.5440(6) 0.1640(5) 0.103(4) Uani 1 1 d . . . . .
C201 C -0.3078(11) 0.5243(6) 0.1887(6) 0.085(4) Uani 1 1 d . . . . .
H201 H -0.258409 0.549303 0.206787 0.102 Uiso 1 1 calc R U . . .
C203 C -0.3737(15) 0.6004(7) 0.1632(8) 0.162(9) Uani 1 1 d . . . . .
H20A H -0.333578 0.621111 0.192189 0.243 Uiso 1 1 calc R U . . .
H20B H -0.441191 0.614402 0.165143 0.243 Uiso 1 1 calc R U . . .
H20C H -0.342438 0.603327 0.131548 0.243 Uiso 1 1 calc R U . . .
C204 C -0.4573(12) 0.5069(7) 0.1351(6) 0.128(7) Uani 1 1 d . . . . .
H20D H -0.446731 0.502169 0.098673 0.192 Uiso 1 1 calc R U . . .
H20E H -0.523232 0.521707 0.144279 0.192 Uiso 1 1 calc R U . . .
H20F H -0.453617 0.472207 0.142958 0.192 Uiso 1 1 calc R U . . .
O208 O -0.1343(8) -0.1463(4) -0.0901(5) 0.141(4) Uani 1 1 d D U . . .
N5 N -0.0864(10) -0.2332(5) -0.0950(6) 0.121(4) Uani 1 1 d . U . . .
C1 C -0.0990(14) -0.1840(6) -0.0709(8) 0.170(6) Uani 1 1 d D U . . .
H1 H -0.081159 -0.173815 -0.035886 0.203 Uiso 1 1 calc R U . . .
C206 C -0.1096(16) -0.2593(8) -0.1462(7) 0.193(8) Uani 1 1 d . U . . .
H20G H -0.058052 -0.285037 -0.160064 0.290 Uiso 1 1 calc R U . . .
H20H H -0.112086 -0.232634 -0.165865 0.290 Uiso 1 1 calc R U . . .
H20I H -0.174684 -0.278223 -0.148259 0.290 Uiso 1 1 calc R U . . .
C207 C -0.0500(18) -0.2718(9) -0.0651(9) 0.210(9) Uani 1 1 d . U . . .
H20J H -0.107208 -0.292558 -0.057027 0.315 Uiso 1 1 calc R U . . .
H20K H -0.017135 -0.251191 -0.033568 0.315 Uiso 1 1 calc R U . . .
H20L H -0.002413 -0.296225 -0.085655 0.315 Uiso 1 1 calc R U . . .
O209 O 0.0091(8) 0.3986(5) 0.1634(5) 0.126(4) Uani 1 1 d . U . . .
N211 N 0.1801(12) 0.4191(6) 0.1764(7) 0.119(5) Uani 1 1 d . U . . .
C210 C 0.0923(15) 0.4100(7) 0.1479(8) 0.119(5) Uani 1 1 d . U . . .
H210 H 0.095861 0.412580 0.113929 0.143 Uiso 1 1 calc R U . . .
C212 C 0.176(2) 0.4183(9) 0.2300(8) 0.209(10) Uani 1 1 d . U . . .
H21D H 0.201675 0.384538 0.233681 0.314 Uiso 1 1 calc R U . . .
H21E H 0.106384 0.421564 0.241385 0.314 Uiso 1 1 calc R U . . .
H21F H 0.216567 0.448433 0.250572 0.314 Uiso 1 1 calc R U . . .
C213 C 0.2720(13) 0.4332(7) 0.1552(7) 0.149(7) Uani 1 1 d . U . . .
H21G H 0.327704 0.416239 0.167621 0.224 Uiso 1 1 calc R U . . .
H21H H 0.282802 0.472190 0.165414 0.224 Uiso 1 1 calc R U . . .
H21I H 0.268135 0.420644 0.118069 0.224 Uiso 1 1 calc R U . . .
O214 O 1.3220(9) 0.9335(4) 0.1693(5) 0.123(4) Uani 1 1 d . . . . .
N1 N 1.1538(12) 0.9148(6) 0.1563(6) 0.112(4) Uani 1 1 d . . . . .
C2 C 1.2371(14) 0.9231(6) 0.1860(7) 0.103(5) Uani 1 1 d . . . . .
H2 H 1.232056 0.920944 0.220147 0.123 Uiso 1 1 calc R U . . .
C3 C 1.156(2) 0.9137(10) 0.1027(8) 0.230(12) Uani 1 1 d . . . . .
H3A H 1.125605 0.946067 0.097920 0.345 Uiso 1 1 calc R U . . .
H3B H 1.117961 0.881939 0.083002 0.345 Uiso 1 1 calc R U . . .
H3C H 1.225176 0.912349 0.091163 0.345 Uiso 1 1 calc R U . . .
C8 C 1.0630(13) 0.9000(7) 0.1794(7) 0.141(6) Uani 1 1 d . . . . .
H8A H 1.076339 0.902281 0.215263 0.211 Uiso 1 1 calc R U . . .
H8B H 1.041583 0.863250 0.161730 0.211 Uiso 1 1 calc R U . . .
H8C H 1.010164 0.924562 0.176889 0.211 Uiso 1 1 calc R U . . .
O221 O 0.6600(10) 0.2688(5) 0.5036(5) 0.139(4) Uani 1 1 d . U . . .
N219 N 0.4879(13) 0.2470(5) 0.4918(6) 0.119(4) Uani 1 1 d . U . . .
C218 C 0.3958(13) 0.2342(6) 0.5129(7) 0.135(5) Uani 1 1 d . U . . .
H21A H 0.404949 0.238396 0.549350 0.203 Uiso 1 1 calc R U . . .
H21B H 0.374720 0.197125 0.496221 0.203 Uiso 1 1 calc R U . . .
H21C H 0.344468 0.258475 0.507573 0.203 Uiso 1 1 calc R U . . .
C220 C 0.5827(16) 0.2579(7) 0.5194(9) 0.125(5) Uani 1 1 d . U . . .
H220 H 0.582029 0.255962 0.553647 0.150 Uiso 1 1 calc R U . . .
C222 C 0.4933(16) 0.2493(8) 0.4405(7) 0.180(8) Uani 1 1 d . U . . .
H22A H 0.562717 0.256556 0.432317 0.271 Uiso 1 1 calc R U . . .
H22B H 0.451477 0.278069 0.435645 0.271 Uiso 1 1 calc R U . . .
H22C H 0.469294 0.215007 0.418062 0.271 Uiso 1 1 calc R U . . .
O225 O 0.8014(8) 0.8126(3) 0.7562(5) 0.137(4) Uani 1 1 d . U . . .
N223 N 0.7516(11) 0.8981(6) 0.7578(10) 0.194(7) Uani 1 1 d . U . . .
C224 C 0.7749(13) 0.8509(7) 0.7530(11) 0.229(8) Uani 1 1 d . U . . .
H224 H 0.747552 0.837451 0.719813 0.274 Uiso 1 1 calc R U . . .
C226 C 0.7190(15) 0.9393(8) 0.7376(11) 0.224(9) Uani 1 1 d . U . . .
H22F H 0.774575 0.952429 0.720346 0.336 Uiso 1 1 calc R U . . .
H22G H 0.695340 0.968782 0.765143 0.336 Uiso 1 1 calc R U . . .
H22H H 0.664320 0.925519 0.713298 0.336 Uiso 1 1 calc R U . . .
C227 C 0.780(2) 0.9236(10) 0.8141(12) 0.269(12) Uani 1 1 d . U . . .
H22I H 0.842972 0.944120 0.816295 0.403 Uiso 1 1 calc R U . . .
H22J H 0.786345 0.895313 0.831596 0.403 Uiso 1 1 calc R U . . .
H22K H 0.726867 0.947624 0.830250 0.403 Uiso 1 1 calc R U . . .
O228 O 1.4684(9) 1.4808(5) 0.4281(5) 0.144(3) Uani 1 1 d D U . . .
N230 N 1.4187(12) 1.5644(7) 0.4280(6) 0.145(3) Uani 1 1 d . U . . .
C229 C 1.4360(13) 1.5095(8) 0.3990(8) 0.145(3) Uani 1 1 d D U . . .
H229 H 1.425113 1.496374 0.363445 0.174 Uiso 1 1 calc R U . . .
C231 C 1.4440(13) 1.5901(7) 0.4790(7) 0.145(3) Uani 1 1 d . U . . .
H23C H 1.443718 1.563587 0.498853 0.218 Uiso 1 1 calc R U . . .
H23D H 1.395030 1.617354 0.492940 0.218 Uiso 1 1 calc R U . . .
H23E H 1.510721 1.607229 0.480591 0.218 Uiso 1 1 calc R U . . .
C232 C 1.3852(13) 1.6035(7) 0.3983(7) 0.145(3) Uani 1 1 d . U . . .
H23F H 1.442858 1.625459 0.392740 0.218 Uiso 1 1 calc R U . . .
H23G H 1.334595 1.626695 0.417717 0.218 Uiso 1 1 calc R U . . .
H23H H 1.356709 1.583274 0.365497 0.218 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O221 2.212(13) . ?
Na1 O190 2.317(11) . ?
Na1 O151 2.553(8) . ?
Na1 O132 2.648(8) . ?
Na1 O135 2.659(8) . ?
Na1 O138 2.715(8) . ?
Na1 O148 2.739(9) . ?
Na1 O145 2.780(8) . ?
Na2 O214 2.258(11) . ?
Na2 O195 2.300(11) . ?
Na2 O83 2.574(8) . ?
Na2 O73 2.653(8) . ?
Na2 O76 2.662(8) . ?
Na2 O70 2.693(8) . ?
Na2 O86 2.721(9) . ?
Na2 O89 2.748(7) . ?
Na3 O200 2.267(9) . ?
Na3 O209 2.275(10) . ?
Na3 O8 2.553(8) . ?
Na3 O24 2.637(10) . ?
Na3 O27 2.642(6) . ?
Na3 O21 2.696(7) . ?
Na3 O11 2.726(9) . ?
Na3 O14 2.783(5) . ?
O8 C7 1.392(12) . ?
O8 C9 1.408(12) . ?
O11 C10 1.452(13) . ?
O11 C12 1.468(11) . ?
O14 C15 1.360(12) . ?
O14 C13 1.436(11) . ?
O21 C20 1.361(12) . ?
O21 C22 1.420(11) . ?
O24 C23 1.431(13) . ?
O24 C25 1.519(12) . ?
O27 C28 1.357(11) . ?
O27 C26 1.444(12) . ?
O37 C36 1.299(12) . ?
O37 H37 0.8200 . ?
O38 C36 1.199(14) . ?
O46 C45 1.205(13) . ?
O47 C45 1.339(13) . ?
O47 H47 1.02(12) . ?
O55 C54 1.310(14) . ?
O55 H55 0.8200 . ?
O56 C54 1.212(14) . ?
O64 C63 1.240(13) . ?
O65 C63 1.269(13) . ?
C4 C5 1.383(14) . ?
C4 C29 1.407(14) . ?
C4 C30 1.504(14) . ?
C5 C6 1.427(13) . ?
C5 C48 1.506(14) . ?
C6 C7 1.388(14) . ?
C6 H6 0.9300 . ?
C7 C28 1.420(14) . ?
C9 C10 1.531(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.501(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13I 0.9700 . ?
C13 H13J 0.9700 . ?
C15 C16 1.360(14) . ?
C15 C20 1.428(15) . ?
C16 C17 1.400(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(14) . ?
C17 C57 1.503(14) . ?
C18 C19 1.419(14) . ?
C18 C39 1.502(15) . ?
C19 C20 1.386(14) . ?
C19 H19 0.9300 . ?
C22 C23 1.507(11) . ?
C22 H22D 0.9700 . ?
C22 H22E 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C26 1.491(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C29 1.389(14) . ?
C29 H29 0.9300 . ?
C30 C35 1.361(15) . ?
C30 C31 1.369(15) . ?
C31 C32 1.390(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.364(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(15) . ?
C33 C36 1.515(16) . ?
C34 C35 1.369(14) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C39 C40 1.394(14) . ?
C39 C44 1.411(14) . ?
C40 C41 1.390(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.399(15) . ?
C42 C45 1.475(16) . ?
C43 C44 1.358(14) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C48 C49 1.347(14) . ?
C48 C53 1.415(15) . ?
C49 C50 1.401(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.373(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.397(15) . ?
C51 C54 1.497(16) . ?
C52 C53 1.367(15) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C57 C58 1.357(14) . ?
C57 C62 1.396(14) . ?
C58 C59 1.375(14) . ?
C58 H58 0.9300 . ?
C59 C60 1.375(14) . ?
C59 H59 0.9300 . ?
C60 C61 1.364(14) . ?
C60 C63 1.498(15) . ?
C61 C62 1.363(14) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
O70 C69 1.386(11) . ?
O70 C71 1.456(11) . ?
O73 C74 1.418(11) . ?
O73 C72 1.440(10) . ?
O76 C77 1.355(12) . ?
O76 C75 1.446(12) . ?
O83 C82 1.388(11) . ?
O83 C84 1.429(11) . ?
O86 C85 1.398(11) . ?
O86 C87 1.448(10) . ?
O89 C90 1.361(12) . ?
O89 C88 1.432(12) . ?
O99 C98 1.243(13) . ?
O100 C98 1.244(12) . ?
O108 C107 1.209(14) . ?
O109 C107 1.320(14) . ?
O109 H109 0.8200 . ?
O117 C116 1.224(13) . ?
O118 C116 1.307(14) . ?
O118 H118 0.8200 . ?
O126 C125 1.306(14) . ?
O126 H126 0.8200 . ?
O127 C125 1.198(14) . ?
C66 C67 1.382(14) . ?
C66 C91 1.396(15) . ?
C66 C92 1.516(14) . ?
C67 C68 1.380(13) . ?
C67 C110 1.503(15) . ?
C68 C69 1.373(14) . ?
C68 H68 0.9300 . ?
C69 C90 1.417(13) . ?
C71 C72 1.494(13) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C74 C75 1.476(14) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C77 C78 1.370(13) . ?
C77 C82 1.382(14) . ?
C78 C79 1.398(14) . ?
C78 H78 0.9300 . ?
C79 C80 1.400(15) . ?
C79 C119 1.515(14) . ?
C80 C81 1.376(13) . ?
C80 C101 1.498(15) . ?
C81 C82 1.373(14) . ?
C81 H81 0.9300 . ?
C84 C85 1.467(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C87 C88 1.480(14) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C90 C91 1.393(13) . ?
C91 H91 0.9300 . ?
C92 C93 1.339(14) . ?
C92 C97 1.384(13) . ?
C93 C94 1.398(15) . ?
C93 H93 0.9300 . ?
C94 C95 1.388(14) . ?
C94 H94 0.9300 . ?
C95 C96 1.375(13) . ?
C95 C98 1.519(14) . ?
C96 C97 1.401(13) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C101 C102 1.363(14) . ?
C101 C106 1.374(14) . ?
C102 C103 1.374(15) . ?
C102 H102 0.9300 . ?
C103 C104 1.377(15) . ?
C103 H103 0.9300 . ?
C104 C105 1.379(15) . ?
C104 C107 1.486(16) . ?
C105 C106 1.365(15) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C110 C115 1.384(13) . ?
C110 C111 1.384(13) . ?
C111 C112 1.360(15) . ?
C111 H111 0.9300 . ?
C112 C113 1.407(15) . ?
C112 H112 0.9300 . ?
C113 C114 1.399(14) . ?
C113 C116 1.481(16) . ?
C114 C115 1.377(14) . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C119 C120 1.368(14) . ?
C119 C124 1.372(15) . ?
C120 C121 1.384(15) . ?
C120 H120 0.9300 . ?
C121 C122 1.381(16) . ?
C121 H121 0.9300 . ?
C122 C123 1.394(15) . ?
C122 C125 1.489(15) . ?
C123 C124 1.380(14) . ?
C123 H123 0.9300 . ?
C124 H124 0.9300 . ?
O132 C131 1.377(12) . ?
O132 C133 1.416(11) . ?
O135 C134 1.423(10) . ?
O135 C136 1.424(10) . ?
O138 C139 1.339(11) . ?
O138 C137 1.439(12) . ?
O145 C144 1.362(12) . ?
O145 C146 1.417(11) . ?
O148 C149 1.409(12) . ?
O148 C147 1.415(10) . ?
O151 C152 1.364(10) . ?
O151 C150 1.452(12) . ?
O161 C160 1.313(14) . ?
O161 H161 0.8200 . ?
O162 C160 1.215(14) . ?
O170 C169 1.227(12) . ?
O171 C169 1.272(12) . ?
O179 C178 1.320(14) . ?
O179 H179 0.8200 . ?
O180 C178 1.192(14) . ?
O188 C187 1.216(14) . ?
O189 C187 1.316(13) . ?
O189 H189 0.8200 . ?
C128 C129 1.381(15) . ?
C128 C153 1.426(13) . ?
C128 C154 1.513(15) . ?
C129 C130 1.396(14) . ?
C129 C172 1.535(14) . ?
C130 C131 1.363(13) . ?
C130 H130 0.9300 . ?
C131 C152 1.405(13) . ?
C133 C134 1.503(14) . ?
C133 H13A 0.9700 . ?
C133 H13B 0.9700 . ?
C134 H13C 0.9700 . ?
C134 H13D 0.9700 . ?
C136 C137 1.489(13) . ?
C136 H13E 0.9700 . ?
C136 H13F 0.9700 . ?
C137 H13G 0.9700 . ?
C137 H13H 0.9700 . ?
C139 C140 1.368(15) . ?
C139 C144 1.394(14) . ?
C140 C141 1.403(14) . ?
C140 H140 0.9300 . ?
C141 C142 1.398(14) . ?
C141 C181 1.502(15) . ?
C142 C143 1.418(15) . ?
C142 C163 1.523(14) . ?
C143 C144 1.360(14) . ?
C143 H143 0.9300 . ?
C146 C147 1.492(14) . ?
C146 H14A 0.9700 . ?
C146 H14B 0.9700 . ?
C147 H14C 0.9700 . ?
C147 H14D 0.9700 . ?
C149 C150 1.488(13) . ?
C149 H14E 0.9700 . ?
C149 H14F 0.9700 . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C152 C153 1.356(13) . ?
C153 H153 0.9300 . ?
C154 C155 1.354(15) . ?
C154 C159 1.405(14) . ?
C155 C156 1.383(15) . ?
C155 H155 0.9300 . ?
C156 C157 1.395(15) . ?
C156 H156 0.9300 . ?
C157 C158 1.435(15) . ?
C157 C160 1.486(16) . ?
C158 C159 1.393(15) . ?
C158 H158 0.9300 . ?
C159 H159 0.9300 . ?
C163 C164 1.344(15) . ?
C163 C168 1.376(13) . ?
C164 C165 1.411(15) . ?
C164 H164 0.9300 . ?
C165 C166 1.377(14) . ?
C165 H165 0.9300 . ?
C166 C167 1.403(15) . ?
C166 C169 1.524(14) . ?
C167 C168 1.369(14) . ?
C167 H167 0.9300 . ?
C168 H168 0.9300 . ?
C172 C177 1.347(14) . ?
C172 C173 1.377(14) . ?
C173 C174 1.380(14) . ?
C173 H173 0.9300 . ?
C174 C175 1.379(15) . ?
C174 H174 0.9300 . ?
C175 C176 1.384(15) . ?
C175 C178 1.465(16) . ?
C176 C177 1.380(14) . ?
C176 H176 0.9300 . ?
C177 H177 0.9300 . ?
C181 C186 1.386(14) . ?
C181 C182 1.410(14) . ?
C182 C183 1.351(15) . ?
C182 H182 0.9300 . ?
C183 C184 1.405(14) . ?
C183 H183 0.9300 . ?
C184 C185 1.373(14) . ?
C184 C187 1.496(16) . ?
C185 C186 1.348(15) . ?
C185 H185 0.9300 . ?
C186 H186 0.9300 . ?
O190 C191 1.209(16) . ?
N192 C191 1.309(16) . ?
N192 C194 1.418(19) . ?
N192 C193 1.465(18) . ?
C191 H191 0.9300 . ?
C193 H19A 0.9600 . ?
C193 H19B 0.9600 . ?
C193 H19C 0.9600 . ?
C194 H19D 0.9600 . ?
C194 H19E 0.9600 . ?
C194 H19F 0.9600 . ?
O195 C196 1.239(15) . ?
N197 C196 1.310(16) . ?
N197 C199 1.445(19) . ?
N197 C198 1.466(19) . ?
C196 H196 0.9300 . ?
C198 H19G 0.9600 . ?
C198 H19H 0.9600 . ?
C198 H19I 0.9600 . ?
C199 H19J 0.9600 . ?
C199 H19K 0.9600 . ?
C199 H19L 0.9600 . ?
O200 C201 1.253(14) . ?
N202 C201 1.333(15) . ?
N202 C203 1.435(18) . ?
N202 C204 1.437(18) . ?
C201 H201 0.9300 . ?
C203 H20A 0.9600 . ?
C203 H20B 0.9600 . ?
C203 H20C 0.9600 . ?
C204 H20D 0.9600 . ?
C204 H20E 0.9600 . ?
C204 H20F 0.9600 . ?
O208 C1 1.298(15) . ?
N5 C1 1.260(17) . ?
N5 C206 1.38(2) . ?
N5 C207 1.50(2) . ?
C1 H1 0.9300 . ?
C206 H20G 0.9600 . ?
C206 H20H 0.9600 . ?
C206 H20I 0.9600 . ?
C207 H20J 0.9600 . ?
C207 H20K 0.9600 . ?
C207 H20L 0.9600 . ?
O209 C210 1.220(19) . ?
N211 C210 1.36(2) . ?
N211 C213 1.41(2) . ?
N211 C212 1.44(2) . ?
C210 H210 0.9300 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C212 H21F 0.9600 . ?
C213 H21G 0.9600 . ?
C213 H21H 0.9600 . ?
C213 H21I 0.9600 . ?
O214 C2 1.247(17) . ?
N1 C2 1.329(19) . ?
N1 C3 1.43(2) . ?
N1 C8 1.427(19) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O221 C220 1.153(19) . ?
N219 C222 1.39(2) . ?
N219 C218 1.398(19) . ?
N219 C220 1.43(2) . ?
C218 H21A 0.9600 . ?
C218 H21B 0.9600 . ?
C218 H21C 0.9600 . ?
C220 H220 0.9300 . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
O225 C224 1.065(17) . ?
N223 C224 1.219(19) . ?
N223 C226 1.37(2) . ?
N223 C227 1.51(3) . ?
C224 H224 0.9300 . ?
C226 H22F 0.9600 . ?
C226 H22G 0.9600 . ?
C226 H22H 0.9600 . ?
C227 H22I 0.9600 . ?
C227 H22J 0.9600 . ?
C227 H22K 0.9600 . ?
O228 C229 1.278(14) . ?
N230 C231 1.38(2) . ?
N230 C229 1.43(2) . ?
N230 C232 1.50(2) . ?
C229 H229 0.9300 . ?
C231 H23C 0.9600 . ?
C231 H23D 0.9600 . ?
C231 H23E 0.9600 . ?
C232 H23F 0.9600 . ?
C232 H23G 0.9600 . ?
C232 H23H 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
O221 Na1 O190 170.4(5) . . ?
O221 Na1 O151 91.0(4) . . ?
O190 Na1 O151 95.9(3) . . ?
O221 Na1 O132 95.1(4) . . ?
O190 Na1 O132 94.1(3) . . ?
O151 Na1 O132 59.0(2) . . ?
O221 Na1 O135 96.0(4) . . ?
O190 Na1 O135 86.2(3) . . ?
O151 Na1 O135 120.9(3) . . ?
O132 Na1 O135 61.9(2) . . ?
O221 Na1 O138 83.2(4) . . ?
O190 Na1 O138 89.6(3) . . ?
O151 Na1 O138 173.8(3) . . ?
O132 Na1 O138 123.4(3) . . ?
O135 Na1 O138 62.1(2) . . ?
O221 Na1 O148 96.5(4) . . ?
O190 Na1 O148 80.9(3) . . ?
O151 Na1 O148 62.7(2) . . ?
O132 Na1 O148 120.5(3) . . ?
O135 Na1 O148 166.9(3) . . ?
O138 Na1 O148 115.8(2) . . ?
O221 Na1 O145 87.7(4) . . ?
O190 Na1 O145 83.0(3) . . ?
O151 Na1 O145 122.4(3) . . ?
O132 Na1 O145 176.8(3) . . ?
O135 Na1 O145 116.5(3) . . ?
O138 Na1 O145 55.5(2) . . ?
O148 Na1 O145 60.4(2) . . ?
O214 Na2 O195 169.6(4) . . ?
O214 Na2 O83 91.6(4) . . ?
O195 Na2 O83 95.5(3) . . ?
O214 Na2 O73 96.5(4) . . ?
O195 Na2 O73 86.4(3) . . ?
O83 Na2 O73 120.4(3) . . ?
O214 Na2 O76 96.3(4) . . ?
O195 Na2 O76 93.9(3) . . ?
O83 Na2 O76 58.5(2) . . ?
O73 Na2 O76 62.0(2) . . ?
O214 Na2 O70 82.5(3) . . ?
O195 Na2 O70 90.1(3) . . ?
O83 Na2 O70 174.0(3) . . ?
O73 Na2 O70 62.2(2) . . ?
O76 Na2 O70 123.6(3) . . ?
O214 Na2 O86 95.6(4) . . ?
O195 Na2 O86 81.1(3) . . ?
O83 Na2 O86 62.5(2) . . ?
O73 Na2 O86 167.4(3) . . ?
O76 Na2 O86 119.9(3) . . ?
O70 Na2 O86 116.3(3) . . ?
O214 Na2 O89 86.4(4) . . ?
O195 Na2 O89 83.4(3) . . ?
O83 Na2 O89 122.6(3) . . ?
O73 Na2 O89 116.7(3) . . ?
O76 Na2 O89 177.1(3) . . ?
O70 Na2 O89 55.6(2) . . ?
O86 Na2 O89 60.7(2) . . ?
O200 Na3 O209 170.1(4) . . ?
O200 Na3 O8 91.6(3) . . ?
O209 Na3 O8 95.3(3) . . ?
O200 Na3 O24 94.1(3) . . ?
O209 Na3 O24 88.6(4) . . ?
O8 Na3 O24 120.1(2) . . ?
O200 Na3 O27 95.7(3) . . ?
O209 Na3 O27 94.0(3) . . ?
O8 Na3 O27 58.4(2) . . ?
O24 Na3 O27 61.7(2) . . ?
O200 Na3 O21 88.2(3) . . ?
O209 Na3 O21 84.7(3) . . ?
O8 Na3 O21 178.5(3) . . ?
O24 Na3 O21 61.4(2) . . ?
O27 Na3 O21 123.1(3) . . ?
O200 Na3 O11 85.7(3) . . ?
O209 Na3 O11 91.2(4) . . ?
O8 Na3 O11 62.9(2) . . ?
O24 Na3 O11 177.0(2) . . ?
O27 Na3 O11 121.3(2) . . ?
O21 Na3 O11 115.6(2) . . ?
O200 Na3 O14 84.4(3) . . ?
O209 Na3 O14 86.0(3) . . ?
O8 Na3 O14 122.8(3) . . ?
O24 Na3 O14 117.1(2) . . ?
O27 Na3 O14 178.8(3) . . ?
O21 Na3 O14 55.7(2) . . ?
O11 Na3 O14 59.89(18) . . ?
C7 O8 C9 109.6(7) . . ?
C7 O8 Na3 115.0(6) . . ?
C9 O8 Na3 120.0(5) . . ?
C10 O11 C12 102.3(6) . . ?
C10 O11 Na3 102.5(5) . . ?
C12 O11 Na3 107.4(6) . . ?
C15 O14 C13 118.9(7) . . ?
C15 O14 Na3 114.4(6) . . ?
C13 O14 Na3 116.9(5) . . ?
C20 O21 C22 115.3(6) . . ?
C20 O21 Na3 113.6(6) . . ?
C22 O21 Na3 116.9(3) . . ?
C23 O24 C25 96.9(6) . . ?
C23 O24 Na3 108.4(6) . . ?
C25 O24 Na3 104.3(6) . . ?
C28 O27 C26 120.4(8) . . ?
C28 O27 Na3 115.6(6) . . ?
C26 O27 Na3 117.9(5) . . ?
C36 O37 H37 109.5 . . ?
C45 O47 H47 100(6) . . ?
C54 O55 H55 109.5 . . ?
C5 C4 C29 118.0(9) . . ?
C5 C4 C30 123.5(10) . . ?
C29 C4 C30 118.5(10) . . ?
C4 C5 C6 119.4(10) . . ?
C4 C5 C48 123.6(9) . . ?
C6 C5 C48 117.0(10) . . ?
C7 C6 C5 124.0(11) . . ?
C7 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
C6 C7 O8 131.9(10) . . ?
C6 C7 C28 114.7(10) . . ?
O8 C7 C28 113.1(9) . . ?
O8 C9 C10 103.2(8) . . ?
O8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
O8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
O11 C10 C9 104.2(8) . . ?
O11 C10 H10A 110.9 . . ?
C9 C10 H10A 110.9 . . ?
O11 C10 H10B 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
O11 C12 C13 103.7(8) . . ?
O11 C12 H12A 111.0 . . ?
C13 C12 H12A 111.0 . . ?
O11 C12 H12B 111.0 . . ?
C13 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
O14 C13 C12 108.5(8) . . ?
O14 C13 H13I 110.0 . . ?
C12 C13 H13I 110.0 . . ?
O14 C13 H13J 110.0 . . ?
C12 C13 H13J 110.0 . . ?
H13I C13 H13J 108.4 . . ?
O14 C15 C16 124.9(11) . . ?
O14 C15 C20 112.6(10) . . ?
C16 C15 C20 122.4(11) . . ?
C15 C16 C17 122.8(11) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 117.0(10) . . ?
C16 C17 C57 119.4(10) . . ?
C18 C17 C57 123.5(10) . . ?
C17 C18 C19 118.8(11) . . ?
C17 C18 C39 123.3(10) . . ?
C19 C18 C39 117.8(10) . . ?
C20 C19 C18 124.5(11) . . ?
C20 C19 H19 117.7 . . ?
C18 C19 H19 117.7 . . ?
O21 C20 C19 129.1(10) . . ?
O21 C20 C15 116.6(10) . . ?
C19 C20 C15 114.3(11) . . ?
O21 C22 C23 105.9(7) . . ?
O21 C22 H22D 110.5 . . ?
C23 C22 H22D 110.5 . . ?
O21 C22 H22E 110.5 . . ?
C23 C22 H22E 110.5 . . ?
H22D C22 H22E 108.7 . . ?
O24 C23 C22 104.7(7) . . ?
O24 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
O24 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C26 C25 O24 101.7(8) . . ?
C26 C25 H25A 111.4 . . ?
O24 C25 H25A 111.4 . . ?
C26 C25 H25B 111.4 . . ?
O24 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
O27 C26 C25 107.1(8) . . ?
O27 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O27 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O27 C28 C29 123.2(11) . . ?
O27 C28 C7 114.4(9) . . ?
C29 C28 C7 122.4(10) . . ?
C28 C29 C4 121.4(11) . . ?
C28 C29 H29 119.3 . . ?
C4 C29 H29 119.3 . . ?
C35 C30 C31 120.5(12) . . ?
C35 C30 C4 118.8(11) . . ?
C31 C30 C4 120.6(11) . . ?
C30 C31 C32 119.6(12) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.5(12) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 117.9(11) . . ?
C34 C33 C36 119.0(12) . . ?
C32 C33 C36 123.0(12) . . ?
C33 C34 C35 123.1(13) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 H34 118.5 . . ?
C30 C35 C34 118.4(12) . . ?
C30 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
O38 C36 O37 124.5(13) . . ?
O38 C36 C33 122.6(12) . . ?
O37 C36 C33 112.9(13) . . ?
C40 C39 C44 116.9(11) . . ?
C40 C39 C18 122.6(10) . . ?
C44 C39 C18 120.6(10) . . ?
C41 C40 C39 121.3(11) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 120.7(11) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 118.4(11) . . ?
C41 C42 C45 116.5(11) . . ?
C43 C42 C45 125.0(11) . . ?
C44 C43 C42 121.1(11) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C39 121.5(10) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
O46 C45 O47 123.7(13) . . ?
O46 C45 C42 124.3(12) . . ?
O47 C45 C42 112.0(11) . . ?
C49 C48 C53 118.0(11) . . ?
C49 C48 C5 123.2(10) . . ?
C53 C48 C5 118.8(10) . . ?
C48 C49 C50 121.7(11) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 120.8(11) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 117.5(12) . . ?
C50 C51 C54 119.8(11) . . ?
C52 C51 C54 122.7(12) . . ?
C53 C52 C51 121.6(12) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C48 120.3(11) . . ?
C52 C53 H53 119.8 . . ?
C48 C53 H53 119.8 . . ?
O56 C54 O55 125.9(13) . . ?
O56 C54 C51 122.1(13) . . ?
O55 C54 C51 111.9(11) . . ?
C58 C57 C62 118.1(10) . . ?
C58 C57 C17 125.6(10) . . ?
C62 C57 C17 116.3(11) . . ?
C57 C58 C59 120.4(11) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C58 C59 C60 122.2(12) . . ?
C58 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C61 C60 C59 116.8(11) . . ?
C61 C60 C63 121.6(11) . . ?
C59 C60 C63 121.6(12) . . ?
C62 C61 C60 122.2(11) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C57 120.4(11) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?
O64 C63 O65 124.1(11) . . ?
O64 C63 C60 117.2(12) . . ?
O65 C63 C60 118.7(11) . . ?
C69 O70 C71 116.3(8) . . ?
C69 O70 Na2 116.3(6) . . ?
C71 O70 Na2 117.0(5) . . ?
C74 O73 C72 115.6(8) . . ?
C74 O73 Na2 110.8(6) . . ?
C72 O73 Na2 113.1(5) . . ?
C77 O76 C75 117.2(8) . . ?
C77 O76 Na2 115.8(6) . . ?
C75 O76 Na2 118.5(6) . . ?
C82 O83 C84 120.4(8) . . ?
C82 O83 Na2 117.8(7) . . ?
C84 O83 Na2 118.7(5) . . ?
C85 O86 C87 114.2(8) . . ?
C85 O86 Na2 106.8(6) . . ?
C87 O86 Na2 109.7(6) . . ?
C90 O89 C88 115.2(8) . . ?
C90 O89 Na2 114.4(5) . . ?
C88 O89 Na2 119.1(6) . . ?
C107 O109 H109 109.5 . . ?
C116 O118 H118 109.5 . . ?
C125 O126 H126 109.5 . . ?
C67 C66 C91 118.8(11) . . ?
C67 C66 C92 125.3(11) . . ?
C91 C66 C92 115.9(10) . . ?
C68 C67 C66 120.1(11) . . ?
C68 C67 C110 117.0(10) . . ?
C66 C67 C110 123.0(10) . . ?
C69 C68 C67 120.5(10) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 O70 125.8(10) . . ?
C68 C69 C90 121.8(10) . . ?
O70 C69 C90 112.4(10) . . ?
O70 C71 C72 107.2(9) . . ?
O70 C71 H71A 110.3 . . ?
C72 C71 H71A 110.3 . . ?
O70 C71 H71B 110.3 . . ?
C72 C71 H71B 110.3 . . ?
H71A C71 H71B 108.5 . . ?
O73 C72 C71 107.9(9) . . ?
O73 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
O73 C72 H72B 110.1 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
O73 C74 C75 109.5(9) . . ?
O73 C74 H74A 109.8 . . ?
C75 C74 H74A 109.8 . . ?
O73 C74 H74B 109.8 . . ?
C75 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
O76 C75 C74 106.9(9) . . ?
O76 C75 H75A 110.3 . . ?
C74 C75 H75A 110.3 . . ?
O76 C75 H75B 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
O76 C77 C78 127.2(10) . . ?
O76 C77 C82 115.9(9) . . ?
C78 C77 C82 116.9(11) . . ?
C77 C78 C79 122.2(11) . . ?
C77 C78 H78 118.9 . . ?
C79 C78 H78 118.9 . . ?
C78 C79 C80 120.2(10) . . ?
C78 C79 C119 117.5(11) . . ?
C80 C79 C119 122.3(10) . . ?
C81 C80 C79 116.8(11) . . ?
C81 C80 C101 119.2(10) . . ?
C79 C80 C101 124.0(10) . . ?
C82 C81 C80 122.2(11) . . ?
C82 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C81 C82 C77 121.7(10) . . ?
C81 C82 O83 123.4(11) . . ?
C77 C82 O83 114.9(10) . . ?
O83 C84 C85 110.2(9) . . ?
O83 C84 H84A 109.6 . . ?
C85 C84 H84A 109.6 . . ?
O83 C84 H84B 109.6 . . ?
C85 C84 H84B 109.6 . . ?
H84A C84 H84B 108.1 . . ?
O86 C85 C84 108.0(9) . . ?
O86 C85 H85A 110.1 . . ?
C84 C85 H85A 110.1 . . ?
O86 C85 H85B 110.1 . . ?
C84 C85 H85B 110.1 . . ?
H85A C85 H85B 108.4 . . ?
O86 C87 C88 109.6(9) . . ?
O86 C87 H87A 109.8 . . ?
C88 C87 H87A 109.8 . . ?
O86 C87 H87B 109.8 . . ?
C88 C87 H87B 109.8 . . ?
H87A C87 H87B 108.2 . . ?
O89 C88 C87 106.9(9) . . ?
O89 C88 H88A 110.3 . . ?
C87 C88 H88A 110.3 . . ?
O89 C88 H88B 110.3 . . ?
C87 C88 H88B 110.3 . . ?
H88A C88 H88B 108.6 . . ?
O89 C90 C91 128.5(10) . . ?
O89 C90 C69 115.8(10) . . ?
C91 C90 C69 115.6(10) . . ?
C90 C91 C66 123.1(11) . . ?
C90 C91 H91 118.5 . . ?
C66 C91 H91 118.5 . . ?
C93 C92 C97 120.5(10) . . ?
C93 C92 C66 123.7(10) . . ?
C97 C92 C66 115.7(10) . . ?
C92 C93 C94 122.0(11) . . ?
C92 C93 H93 119.0 . . ?
C94 C93 H93 119.0 . . ?
C95 C94 C93 119.3(11) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C96 C95 C94 117.8(10) . . ?
C96 C95 C98 120.5(10) . . ?
C94 C95 C98 121.6(11) . . ?
C95 C96 C97 122.9(10) . . ?
C95 C96 H96 118.6 . . ?
C97 C96 H96 118.6 . . ?
C92 C97 C96 117.5(11) . . ?
C92 C97 H97 121.2 . . ?
C96 C97 H97 121.2 . . ?
O99 C98 O100 124.8(11) . . ?
O99 C98 C95 117.3(11) . . ?
O100 C98 C95 117.9(11) . . ?
C102 C101 C106 119.0(11) . . ?
C102 C101 C80 118.6(10) . . ?
C106 C101 C80 122.4(10) . . ?
C101 C102 C103 121.3(11) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C102 C103 C104 119.1(12) . . ?
C102 C103 H103 120.5 . . ?
C104 C103 H103 120.5 . . ?
C103 C104 C105 120.1(12) . . ?
C103 C104 C107 120.7(12) . . ?
C105 C104 C107 119.2(11) . . ?
C106 C105 C104 119.6(11) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C105 C106 C101 120.9(12) . . ?
C105 C106 H106 119.5 . . ?
C101 C106 H106 119.5 . . ?
O108 C107 O109 122.6(13) . . ?
O108 C107 C104 123.3(13) . . ?
O109 C107 C104 114.2(11) . . ?
C115 C110 C111 119.5(11) . . ?
C115 C110 C67 120.0(9) . . ?
C111 C110 C67 120.5(10) . . ?
C112 C111 C110 120.2(11) . . ?
C112 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
C111 C112 C113 122.0(11) . . ?
C111 C112 H112 119.0 . . ?
C113 C112 H112 119.0 . . ?
C114 C113 C112 116.5(12) . . ?
C114 C113 C116 122.3(12) . . ?
C112 C113 C116 121.1(11) . . ?
C115 C114 C113 121.6(11) . . ?
C115 C114 H114 119.2 . . ?
C113 C114 H114 119.2 . . ?
C114 C115 C110 120.0(10) . . ?
C114 C115 H115 120.0 . . ?
C110 C115 H115 120.0 . . ?
O117 C116 O118 123.7(12) . . ?
O117 C116 C113 120.2(12) . . ?
O118 C116 C113 115.9(11) . . ?
C120 C119 C124 118.4(11) . . ?
C120 C119 C79 123.8(11) . . ?
C124 C119 C79 117.8(11) . . ?
C119 C120 C121 121.1(13) . . ?
C119 C120 H120 119.4 . . ?
C121 C120 H120 119.4 . . ?
C122 C121 C120 120.5(13) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C121 C122 C123 118.6(11) . . ?
C121 C122 C125 122.0(13) . . ?
C123 C122 C125 119.4(12) . . ?
C124 C123 C122 119.6(12) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C119 C124 C123 121.8(12) . . ?
C119 C124 H124 119.1 . . ?
C123 C124 H124 119.1 . . ?
O127 C125 O126 123.2(12) . . ?
O127 C125 C122 124.0(14) . . ?
O126 C125 C122 112.8(12) . . ?
C131 O132 C133 116.6(8) . . ?
C131 O132 Na1 115.4(6) . . ?
C133 O132 Na1 118.7(6) . . ?
C134 O135 C136 115.2(7) . . ?
C134 O135 Na1 110.6(6) . . ?
C136 O135 Na1 113.2(6) . . ?
C139 O138 C137 118.0(8) . . ?
C139 O138 Na1 115.8(6) . . ?
C137 O138 Na1 116.4(6) . . ?
C144 O145 C146 117.8(8) . . ?
C144 O145 Na1 113.5(6) . . ?
C146 O145 Na1 117.3(6) . . ?
C149 O148 C147 115.3(8) . . ?
C149 O148 Na1 105.0(6) . . ?
C147 O148 Na1 110.0(6) . . ?
C152 O151 C150 117.9(8) . . ?
C152 O151 Na1 117.5(6) . . ?
C150 O151 Na1 121.3(6) . . ?
C160 O161 H161 109.5 . . ?
C178 O179 H179 109.5 . . ?
C187 O189 H189 109.5 . . ?
C129 C128 C153 117.3(11) . . ?
C129 C128 C154 123.4(10) . . ?
C153 C128 C154 119.2(10) . . ?
C128 C129 C130 120.1(10) . . ?
C128 C129 C172 124.3(11) . . ?
C130 C129 C172 115.6(10) . . ?
C131 C130 C129 122.0(11) . . ?
C131 C130 H130 119.0 . . ?
C129 C130 H130 119.0 . . ?
C130 C131 O132 127.9(10) . . ?
C130 C131 C152 118.7(11) . . ?
O132 C131 C152 113.3(9) . . ?
O132 C133 C134 107.9(8) . . ?
O132 C133 H13A 110.1 . . ?
C134 C133 H13A 110.1 . . ?
O132 C133 H13B 110.1 . . ?
C134 C133 H13B 110.1 . . ?
H13A C133 H13B 108.4 . . ?
O135 C134 C133 106.9(8) . . ?
O135 C134 H13C 110.3 . . ?
C133 C134 H13C 110.3 . . ?
O135 C134 H13D 110.3 . . ?
C133 C134 H13D 110.3 . . ?
H13C C134 H13D 108.6 . . ?
O135 C136 C137 108.9(8) . . ?
O135 C136 H13E 109.9 . . ?
C137 C136 H13E 109.9 . . ?
O135 C136 H13F 109.9 . . ?
C137 C136 H13F 109.9 . . ?
H13E C136 H13F 108.3 . . ?
O138 C137 C136 108.2(9) . . ?
O138 C137 H13G 110.1 . . ?
C136 C137 H13G 110.1 . . ?
O138 C137 H13H 110.1 . . ?
C136 C137 H13H 110.1 . . ?
H13G C137 H13H 108.4 . . ?
O138 C139 C140 124.5(11) . . ?
O138 C139 C144 115.2(10) . . ?
C140 C139 C144 120.3(10) . . ?
C139 C140 C141 122.0(11) . . ?
C139 C140 H140 119.0 . . ?
C141 C140 H140 119.0 . . ?
C142 C141 C140 118.0(11) . . ?
C142 C141 C181 121.9(11) . . ?
C140 C141 C181 120.1(10) . . ?
C141 C142 C143 118.7(11) . . ?
C141 C142 C163 124.7(11) . . ?
C143 C142 C163 116.4(10) . . ?
C144 C143 C142 122.3(11) . . ?
C144 C143 H143 118.9 . . ?
C142 C143 H143 118.9 . . ?
C143 C144 O145 125.6(10) . . ?
C143 C144 C139 118.6(11) . . ?
O145 C144 C139 115.8(10) . . ?
O145 C146 C147 108.1(9) . . ?
O145 C146 H14A 110.1 . . ?
C147 C146 H14A 110.1 . . ?
O145 C146 H14B 110.1 . . ?
C147 C146 H14B 110.1 . . ?
H14A C146 H14B 108.4 . . ?
O148 C147 C146 108.6(9) . . ?
O148 C147 H14C 110.0 . . ?
C146 C147 H14C 110.0 . . ?
O148 C147 H14D 110.0 . . ?
C146 C147 H14D 110.0 . . ?
H14C C147 H14D 108.4 . . ?
O148 C149 C150 109.7(10) . . ?
O148 C149 H14E 109.7 . . ?
C150 C149 H14E 109.7 . . ?
O148 C149 H14F 109.7 . . ?
C150 C149 H14F 109.7 . . ?
H14E C149 H14F 108.2 . . ?
O151 C150 C149 106.0(9) . . ?
O151 C150 H15A 110.5 . . ?
C149 C150 H15A 110.5 . . ?
O151 C150 H15B 110.5 . . ?
C149 C150 H15B 110.5 . . ?
H15A C150 H15B 108.7 . . ?
C153 C152 O151 123.3(10) . . ?
C153 C152 C131 119.9(10) . . ?
O151 C152 C131 116.7(9) . . ?
C152 C153 C128 121.9(11) . . ?
C152 C153 H153 119.1 . . ?
C128 C153 H153 119.1 . . ?
C155 C154 C159 121.3(12) . . ?
C155 C154 C128 121.9(11) . . ?
C159 C154 C128 116.8(10) . . ?
C154 C155 C156 120.4(12) . . ?
C154 C155 H155 119.8 . . ?
C156 C155 H155 119.8 . . ?
C155 C156 C157 121.0(11) . . ?
C155 C156 H156 119.5 . . ?
C157 C156 H156 119.5 . . ?
C156 C157 C158 118.4(12) . . ?
C156 C157 C160 121.8(12) . . ?
C158 C157 C160 119.7(12) . . ?
C159 C158 C157 119.4(11) . . ?
C159 C158 H158 120.3 . . ?
C157 C158 H158 120.3 . . ?
C158 C159 C154 119.4(11) . . ?
C158 C159 H159 120.3 . . ?
C154 C159 H159 120.3 . . ?
O162 C160 O161 125.2(12) . . ?
O162 C160 C157 120.8(13) . . ?
O161 C160 C157 114.0(12) . . ?
C164 C163 C168 118.4(11) . . ?
C164 C163 C142 122.3(10) . . ?
C168 C163 C142 119.2(11) . . ?
C163 C164 C165 122.0(11) . . ?
C163 C164 H164 119.0 . . ?
C165 C164 H164 119.0 . . ?
C166 C165 C164 119.4(12) . . ?
C166 C165 H165 120.3 . . ?
C164 C165 H165 120.3 . . ?
C165 C166 C167 118.2(11) . . ?
C165 C166 C169 124.0(12) . . ?
C167 C166 C169 117.7(10) . . ?
C168 C167 C166 120.3(11) . . ?
C168 C167 H167 119.8 . . ?
C166 C167 H167 119.8 . . ?
C167 C168 C163 121.6(11) . . ?
C167 C168 H168 119.2 . . ?
C163 C168 H168 119.2 . . ?
O170 C169 O171 124.6(11) . . ?
O170 C169 C166 119.6(11) . . ?
O171 C169 C166 115.8(10) . . ?
C177 C172 C173 120.1(10) . . ?
C177 C172 C129 119.8(11) . . ?
C173 C172 C129 120.1(10) . . ?
C172 C173 C174 119.5(11) . . ?
C172 C173 H173 120.3 . . ?
C174 C173 H173 120.3 . . ?
C175 C174 C173 120.9(12) . . ?
C175 C174 H174 119.6 . . ?
C173 C174 H174 119.6 . . ?
C174 C175 C176 118.5(11) . . ?
C174 C175 C178 122.3(13) . . ?
C176 C175 C178 119.2(12) . . ?
C177 C176 C175 119.9(11) . . ?
C177 C176 H176 120.1 . . ?
C175 C176 H176 120.1 . . ?
C172 C177 C176 121.0(11) . . ?
C172 C177 H177 119.5 . . ?
C176 C177 H177 119.5 . . ?
O180 C178 O179 122.2(13) . . ?
O180 C178 C175 124.3(14) . . ?
O179 C178 C175 113.5(12) . . ?
C186 C181 C182 118.3(11) . . ?
C186 C181 C141 122.8(10) . . ?
C182 C181 C141 118.9(10) . . ?
C183 C182 C181 121.1(11) . . ?
C183 C182 H182 119.5 . . ?
C181 C182 H182 119.5 . . ?
C182 C183 C184 119.3(11) . . ?
C182 C183 H183 120.3 . . ?
C184 C183 H183 120.3 . . ?
C185 C184 C183 119.4(11) . . ?
C185 C184 C187 118.6(11) . . ?
C183 C184 C187 121.9(11) . . ?
C186 C185 C184 121.4(11) . . ?
C186 C185 H185 119.3 . . ?
C184 C185 H185 119.3 . . ?
C185 C186 C181 120.5(11) . . ?
C185 C186 H186 119.8 . . ?
C181 C186 H186 119.8 . . ?
O188 C187 O189 123.2(13) . . ?
O188 C187 C184 122.8(12) . . ?
O189 C187 C184 114.0(11) . . ?
C191 O190 Na1 123.7(11) . . ?
C191 N192 C194 121.9(17) . . ?
C191 N192 C193 120.7(15) . . ?
C194 N192 C193 117.1(14) . . ?
O190 C191 N192 125.8(17) . . ?
O190 C191 H191 117.1 . . ?
N192 C191 H191 117.1 . . ?
N192 C193 H19A 109.5 . . ?
N192 C193 H19B 109.5 . . ?
H19A C193 H19B 109.5 . . ?
N192 C193 H19C 109.5 . . ?
H19A C193 H19C 109.5 . . ?
H19B C193 H19C 109.5 . . ?
N192 C194 H19D 109.5 . . ?
N192 C194 H19E 109.5 . . ?
H19D C194 H19E 109.5 . . ?
N192 C194 H19F 109.5 . . ?
H19D C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
C196 O195 Na2 121.7(10) . . ?
C196 N197 C199 122.8(17) . . ?
C196 N197 C198 121.3(16) . . ?
C199 N197 C198 115.3(14) . . ?
O195 C196 N197 124.2(16) . . ?
O195 C196 H196 117.9 . . ?
N197 C196 H196 117.9 . . ?
N197 C198 H19G 109.5 . . ?
N197 C198 H19H 109.5 . . ?
H19G C198 H19H 109.5 . . ?
N197 C198 H19I 109.5 . . ?
H19G C198 H19I 109.5 . . ?
H19H C198 H19I 109.5 . . ?
N197 C199 H19J 109.5 . . ?
N197 C199 H19K 109.5 . . ?
H19J C199 H19K 109.5 . . ?
N197 C199 H19L 109.5 . . ?
H19J C199 H19L 109.5 . . ?
H19K C199 H19L 109.5 . . ?
C201 O200 Na3 123.5(10) . . ?
C201 N202 C203 119.7(16) . . ?
C201 N202 C204 118.9(15) . . ?
C203 N202 C204 121.2(14) . . ?
O200 C201 N202 126.8(16) . . ?
O200 C201 H201 116.6 . . ?
N202 C201 H201 116.6 . . ?
N202 C203 H20A 109.5 . . ?
N202 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
N202 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
N202 C204 H20D 109.5 . . ?
N202 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
N202 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
C1 N5 C206 129(2) . . ?
C1 N5 C207 118.5(18) . . ?
C206 N5 C207 112.8(15) . . ?
N5 C1 O208 126.3(19) . . ?
N5 C1 H1 116.8 . . ?
O208 C1 H1 116.8 . . ?
N5 C206 H20G 109.5 . . ?
N5 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
N5 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
N5 C207 H20J 109.5 . . ?
N5 C207 H20K 109.5 . . ?
H20J C207 H20K 109.5 . . ?
N5 C207 H20L 109.5 . . ?
H20J C207 H20L 109.5 . . ?
H20K C207 H20L 109.5 . . ?
C210 O209 Na3 140.5(13) . . ?
C210 N211 C213 121(2) . . ?
C210 N211 C212 119(2) . . ?
C213 N211 C212 120.5(19) . . ?
O209 C210 N211 125(2) . . ?
O209 C210 H210 117.4 . . ?
N211 C210 H210 117.4 . . ?
N211 C212 H21D 109.5 . . ?
N211 C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
N211 C212 H21F 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
N211 C213 H21G 109.5 . . ?
N211 C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
N211 C213 H21I 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
C2 O214 Na2 141.6(11) . . ?
C2 N1 C3 122.9(19) . . ?
C2 N1 C8 115.6(17) . . ?
C3 N1 C8 121.1(19) . . ?
O214 C2 N1 121.5(19) . . ?
O214 C2 H2 119.2 . . ?
N1 C2 H2 119.2 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C220 O221 Na1 138.9(14) . . ?
C222 N219 C218 121.2(19) . . ?
C222 N219 C220 114.5(18) . . ?
C218 N219 C220 124.4(19) . . ?
N219 C218 H21A 109.5 . . ?
N219 C218 H21B 109.5 . . ?
H21A C218 H21B 109.5 . . ?
N219 C218 H21C 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
O221 C220 N219 127(2) . . ?
O221 C220 H220 116.7 . . ?
N219 C220 H220 116.7 . . ?
N219 C222 H22A 109.5 . . ?
N219 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
N219 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C224 N223 C226 152(3) . . ?
C224 N223 C227 101(2) . . ?
C226 N223 C227 107.3(18) . . ?
O225 C224 N223 169(3) . . ?
O225 C224 H224 95.6 . . ?
N223 C224 H224 95.6 . . ?
N223 C226 H22F 109.5 . . ?
N223 C226 H22G 109.5 . . ?
H22F C226 H22G 109.5 . . ?
N223 C226 H22H 109.5 . . ?
H22F C226 H22H 109.5 . . ?
H22G C226 H22H 109.5 . . ?
N223 C227 H22I 109.5 . . ?
N223 C227 H22J 109.5 . . ?
H22I C227 H22J 109.5 . . ?
N223 C227 H22K 109.5 . . ?
H22I C227 H22K 109.5 . . ?
H22J C227 H22K 109.5 . . ?
C231 N230 C229 129.2(18) . . ?
C231 N230 C232 112.7(17) . . ?
C229 N230 C232 117.1(16) . . ?
O228 C229 N230 111.4(18) . . ?
O228 C229 H229 124.3 . . ?
N230 C229 H229 124.3 . . ?
N230 C231 H23C 109.5 . . ?
N230 C231 H23D 109.5 . . ?
H23C C231 H23D 109.5 . . ?
N230 C231 H23E 109.5 . . ?
H23C C231 H23E 109.5 . . ?
H23D C231 H23E 109.5 . . ?
N230 C232 H23F 109.5 . . ?
N230 C232 H23G 109.5 . . ?
H23F C232 H23G 109.5 . . ?
N230 C232 H23H 109.5 . . ?
H23F C232 H23H 109.5 . . ?
H23G C232 H23H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 C4 C5 C6 3.2(17) . . . . ?
C30 C4 C5 C6 -177.8(11) . . . . ?
C29 C4 C5 C48 -178.6(10) . . . . ?
C30 C4 C5 C48 0.4(18) . . . . ?
C4 C5 C6 C7 0.2(18) . . . . ?
C48 C5 C6 C7 -178.1(10) . . . . ?
C5 C6 C7 O8 170.0(10) . . . . ?
C5 C6 C7 C28 -2.5(17) . . . . ?
C9 O8 C7 C6 3.9(15) . . . . ?
Na3 O8 C7 C6 142.6(11) . . . . ?
C9 O8 C7 C28 176.5(9) . . . . ?
Na3 O8 C7 C28 -44.8(10) . . . . ?
C7 O8 C9 C10 176.1(8) . . . . ?
Na3 O8 C9 C10 39.9(10) . . . . ?
C12 O11 C10 C9 178.6(8) . . . . ?
Na3 O11 C10 C9 67.4(8) . . . . ?
O8 C9 C10 O11 -73.0(10) . . . . ?
C10 O11 C12 C13 -178.7(9) . . . . ?
Na3 O11 C12 C13 -71.2(8) . . . . ?
C15 O14 C13 C12 -171.5(8) . . . . ?
Na3 O14 C13 C12 -27.6(10) . . . . ?
O11 C12 C13 O14 65.0(10) . . . . ?
C13 O14 C15 C16 -1.9(14) . . . . ?
Na3 O14 C15 C16 -146.7(9) . . . . ?
C13 O14 C15 C20 -179.9(8) . . . . ?
Na3 O14 C15 C20 35.3(10) . . . . ?
O14 C15 C16 C17 178.9(9) . . . . ?
C20 C15 C16 C17 -3.3(18) . . . . ?
C15 C16 C17 C18 -0.9(17) . . . . ?
C15 C16 C17 C57 176.9(10) . . . . ?
C16 C17 C18 C19 3.0(16) . . . . ?
C57 C17 C18 C19 -174.8(10) . . . . ?
C16 C17 C18 C39 179.3(10) . . . . ?
C57 C17 C18 C39 1.6(17) . . . . ?
C17 C18 C19 C20 -1.1(17) . . . . ?
C39 C18 C19 C20 -177.6(10) . . . . ?
C22 O21 C20 C19 -0.8(12) . . . . ?
Na3 O21 C20 C19 137.9(10) . . . . ?
C22 O21 C20 C15 176.7(7) . . . . ?
Na3 O21 C20 C15 -44.5(9) . . . . ?
C18 C19 C20 O21 174.8(9) . . . . ?
C18 C19 C20 C15 -2.7(16) . . . . ?
O14 C15 C20 O21 5.1(13) . . . . ?
C16 C15 C20 O21 -173.0(9) . . . . ?
O14 C15 C20 C19 -177.0(8) . . . . ?
C16 C15 C20 C19 4.9(16) . . . . ?
C20 O21 C22 C23 170.6(7) . . . . ?
Na3 O21 C22 C23 33.2(5) . . . . ?
C25 O24 C23 C22 176.5(8) . . . . ?
Na3 O24 C23 C22 68.9(8) . . . . ?
O21 C22 C23 O24 -67.1(8) . . . . ?
C23 O24 C25 C26 175.6(9) . . . . ?
Na3 O24 C25 C26 -73.4(7) . . . . ?
C28 O27 C26 C25 -177.8(8) . . . . ?
Na3 O27 C26 C25 -26.2(10) . . . . ?
O24 C25 C26 O27 65.1(10) . . . . ?
C26 O27 C28 C29 2.6(14) . . . . ?
Na3 O27 C28 C29 -149.7(9) . . . . ?
C26 O27 C28 C7 -179.4(9) . . . . ?
Na3 O27 C28 C7 28.4(11) . . . . ?
C6 C7 C28 O27 -176.6(9) . . . . ?
O8 C7 C28 O27 9.4(13) . . . . ?
C6 C7 C28 C29 1.4(16) . . . . ?
O8 C7 C28 C29 -172.5(9) . . . . ?
O27 C28 C29 C4 179.9(9) . . . . ?
C7 C28 C29 C4 2.0(17) . . . . ?
C5 C4 C29 C28 -4.3(17) . . . . ?
C30 C4 C29 C28 176.7(10) . . . . ?
C5 C4 C30 C35 127.2(13) . . . . ?
C29 C4 C30 C35 -53.8(16) . . . . ?
C5 C4 C30 C31 -50.2(18) . . . . ?
C29 C4 C30 C31 128.8(13) . . . . ?
C35 C30 C31 C32 1(2) . . . . ?
C4 C30 C31 C32 178.3(12) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C31 C32 C33 C34 4(2) . . . . ?
C31 C32 C33 C36 -177.4(13) . . . . ?
C32 C33 C34 C35 -4(2) . . . . ?
C36 C33 C34 C35 177.3(12) . . . . ?
C31 C30 C35 C34 -1(2) . . . . ?
C4 C30 C35 C34 -178.3(11) . . . . ?
C33 C34 C35 C30 2(2) . . . . ?
C34 C33 C36 O38 -12(2) . . . . ?
C32 C33 C36 O38 169.0(14) . . . . ?
C34 C33 C36 O37 170.1(13) . . . . ?
C32 C33 C36 O37 -9(2) . . . . ?
C17 C18 C39 C40 -44.8(17) . . . . ?
C19 C18 C39 C40 131.5(11) . . . . ?
C17 C18 C39 C44 135.6(12) . . . . ?
C19 C18 C39 C44 -48.0(15) . . . . ?
C44 C39 C40 C41 -1.9(17) . . . . ?
C18 C39 C40 C41 178.5(11) . . . . ?
C39 C40 C41 C42 -1.0(19) . . . . ?
C40 C41 C42 C43 2.7(19) . . . . ?
C40 C41 C42 C45 -174.1(12) . . . . ?
C41 C42 C43 C44 -1.5(19) . . . . ?
C45 C42 C43 C44 175.0(12) . . . . ?
C42 C43 C44 C39 -1.5(19) . . . . ?
C40 C39 C44 C43 3.1(17) . . . . ?
C18 C39 C44 C43 -177.3(11) . . . . ?
C41 C42 C45 O46 -13(2) . . . . ?
C43 C42 C45 O46 170.8(13) . . . . ?
C41 C42 C45 O47 165.4(11) . . . . ?
C43 C42 C45 O47 -11.1(19) . . . . ?
C4 C5 C48 C49 -51.7(17) . . . . ?
C6 C5 C48 C49 126.6(12) . . . . ?
C4 C5 C48 C53 129.5(12) . . . . ?
C6 C5 C48 C53 -52.2(15) . . . . ?
C53 C48 C49 C50 -3.2(18) . . . . ?
C5 C48 C49 C50 178.0(10) . . . . ?
C48 C49 C50 C51 1.2(19) . . . . ?
C49 C50 C51 C52 1.0(18) . . . . ?
C49 C50 C51 C54 179.1(11) . . . . ?
C50 C51 C52 C53 -1.2(18) . . . . ?
C54 C51 C52 C53 -179.3(11) . . . . ?
C51 C52 C53 C48 -0.8(18) . . . . ?
C49 C48 C53 C52 3.0(17) . . . . ?
C5 C48 C53 C52 -178.2(10) . . . . ?
C50 C51 C54 O56 -3(2) . . . . ?
C52 C51 C54 O56 175.2(13) . . . . ?
C50 C51 C54 O55 175.4(11) . . . . ?
C52 C51 C54 O55 -6.6(18) . . . . ?
C16 C17 C57 C58 117.7(14) . . . . ?
C18 C17 C57 C58 -64.6(17) . . . . ?
C16 C17 C57 C62 -64.0(15) . . . . ?
C18 C17 C57 C62 113.6(13) . . . . ?
C62 C57 C58 C59 0.8(19) . . . . ?
C17 C57 C58 C59 179.0(12) . . . . ?
C57 C58 C59 C60 -3(2) . . . . ?
C58 C59 C60 C61 3.0(19) . . . . ?
C58 C59 C60 C63 -176.4(12) . . . . ?
C59 C60 C61 C62 -1.6(19) . . . . ?
C63 C60 C61 C62 177.7(11) . . . . ?
C60 C61 C62 C57 0(2) . . . . ?
C58 C57 C62 C61 0.5(18) . . . . ?
C17 C57 C62 C61 -177.8(11) . . . . ?
C61 C60 C63 O64 -15.0(18) . . . . ?
C59 C60 C63 O64 164.3(12) . . . . ?
C61 C60 C63 O65 164.6(11) . . . . ?
C59 C60 C63 O65 -16.1(18) . . . . ?
C91 C66 C67 C68 -1.2(16) . . . . ?
C92 C66 C67 C68 175.9(10) . . . . ?
C91 C66 C67 C110 179.2(10) . . . . ?
C92 C66 C67 C110 -3.7(17) . . . . ?
C66 C67 C68 C69 -0.9(16) . . . . ?
C110 C67 C68 C69 178.7(10) . . . . ?
C67 C68 C69 O70 -176.8(9) . . . . ?
C67 C68 C69 C90 4.2(16) . . . . ?
C71 O70 C69 C68 6.0(15) . . . . ?
Na2 O70 C69 C68 -138.0(9) . . . . ?
C71 O70 C69 C90 -175.0(9) . . . . ?
Na2 O70 C69 C90 41.0(10) . . . . ?
C69 O70 C71 C72 178.6(8) . . . . ?
Na2 O70 C71 C72 -37.6(10) . . . . ?
C74 O73 C72 C71 172.8(9) . . . . ?
Na2 O73 C72 C71 -57.9(9) . . . . ?
O70 C71 C72 O73 62.0(11) . . . . ?
C72 O73 C74 C75 -168.9(9) . . . . ?
Na2 O73 C74 C75 60.8(10) . . . . ?
C77 O76 C75 C74 178.1(9) . . . . ?
Na2 O76 C75 C74 31.2(12) . . . . ?
O73 C74 C75 O76 -60.3(13) . . . . ?
C75 O76 C77 C78 1.3(17) . . . . ?
Na2 O76 C77 C78 149.1(10) . . . . ?
C75 O76 C77 C82 -178.3(10) . . . . ?
Na2 O76 C77 C82 -30.5(13) . . . . ?
O76 C77 C78 C79 -179.4(11) . . . . ?
C82 C77 C78 C79 0.2(18) . . . . ?
C77 C78 C79 C80 0.8(18) . . . . ?
C77 C78 C79 C119 -178.9(11) . . . . ?
C78 C79 C80 C81 -0.7(17) . . . . ?
C119 C79 C80 C81 179.0(10) . . . . ?
C78 C79 C80 C101 180.0(10) . . . . ?
C119 C79 C80 C101 -0.3(18) . . . . ?
C79 C80 C81 C82 -0.4(17) . . . . ?
C101 C80 C81 C82 178.9(10) . . . . ?
C80 C81 C82 C77 1.5(18) . . . . ?
C80 C81 C82 O83 -179.3(10) . . . . ?
O76 C77 C82 C81 178.3(10) . . . . ?
C78 C77 C82 C81 -1.4(18) . . . . ?
O76 C77 C82 O83 -1.0(15) . . . . ?
C78 C77 C82 O83 179.4(9) . . . . ?
C84 O83 C82 C81 14.5(16) . . . . ?
Na2 O83 C82 C81 -145.4(9) . . . . ?
C84 O83 C82 C77 -166.3(10) . . . . ?
Na2 O83 C82 C77 33.9(12) . . . . ?
C82 O83 C84 C85 172.5(9) . . . . ?
Na2 O83 C84 C85 -27.8(12) . . . . ?
C87 O86 C85 C84 177.3(9) . . . . ?
Na2 O86 C85 C84 -61.3(10) . . . . ?
O83 C84 C85 O86 61.1(13) . . . . ?
C85 O86 C87 C88 -177.3(10) . . . . ?
Na2 O86 C87 C88 62.9(10) . . . . ?
C90 O89 C88 C87 172.3(9) . . . . ?
Na2 O89 C88 C87 30.6(11) . . . . ?
O86 C87 C88 O89 -61.7(12) . . . . ?
C88 O89 C90 C91 2.7(15) . . . . ?
Na2 O89 C90 C91 146.1(9) . . . . ?
C88 O89 C90 C69 179.7(9) . . . . ?
Na2 O89 C90 C69 -36.9(11) . . . . ?
C68 C69 C90 O89 177.6(9) . . . . ?
O70 C69 C90 O89 -1.5(13) . . . . ?
C68 C69 C90 C91 -5.0(15) . . . . ?
O70 C69 C90 C91 175.9(9) . . . . ?
O89 C90 C91 C66 179.9(10) . . . . ?
C69 C90 C91 C66 2.9(16) . . . . ?
C67 C66 C91 C90 0.1(17) . . . . ?
C92 C66 C91 C90 -177.2(10) . . . . ?
C67 C66 C92 C93 64.4(17) . . . . ?
C91 C66 C92 C93 -118.5(13) . . . . ?
C67 C66 C92 C97 -112.0(13) . . . . ?
C91 C66 C92 C97 65.1(14) . . . . ?
C97 C92 C93 C94 -1(2) . . . . ?
C66 C92 C93 C94 -177.3(11) . . . . ?
C92 C93 C94 C95 1(2) . . . . ?
C93 C94 C95 C96 0.0(18) . . . . ?
C93 C94 C95 C98 175.0(11) . . . . ?
C94 C95 C96 C97 -1.3(18) . . . . ?
C98 C95 C96 C97 -176.4(11) . . . . ?
C93 C92 C97 C96 -0.2(18) . . . . ?
C66 C92 C97 C96 176.3(10) . . . . ?
C95 C96 C97 C92 1.4(18) . . . . ?
C96 C95 C98 O99 11.4(17) . . . . ?
C94 C95 C98 O99 -163.5(12) . . . . ?
C96 C95 C98 O100 -167.0(11) . . . . ?
C94 C95 C98 O100 18.1(18) . . . . ?
C81 C80 C101 C102 53.9(16) . . . . ?
C79 C80 C101 C102 -126.9(12) . . . . ?
C81 C80 C101 C106 -128.7(12) . . . . ?
C79 C80 C101 C106 50.6(18) . . . . ?
C106 C101 C102 C103 0.4(18) . . . . ?
C80 C101 C102 C103 178.0(10) . . . . ?
C101 C102 C103 C104 1.4(19) . . . . ?
C102 C103 C104 C105 -1.4(18) . . . . ?
C102 C103 C104 C107 179.7(11) . . . . ?
C103 C104 C105 C106 -0.4(19) . . . . ?
C107 C104 C105 C106 178.5(11) . . . . ?
C104 C105 C106 C101 2.3(19) . . . . ?
C102 C101 C106 C105 -2.3(18) . . . . ?
C80 C101 C106 C105 -179.7(11) . . . . ?
C103 C104 C107 O108 -176.6(13) . . . . ?
C105 C104 C107 O108 4(2) . . . . ?
C103 C104 C107 O109 3.2(18) . . . . ?
C105 C104 C107 O109 -175.7(12) . . . . ?
C68 C67 C110 C115 45.4(15) . . . . ?
C66 C67 C110 C115 -135.0(12) . . . . ?
C68 C67 C110 C111 -132.0(11) . . . . ?
C66 C67 C110 C111 47.6(16) . . . . ?
C115 C110 C111 C112 3.6(18) . . . . ?
C67 C110 C111 C112 -179.0(11) . . . . ?
C110 C111 C112 C113 0(2) . . . . ?
C111 C112 C113 C114 -2.2(18) . . . . ?
C111 C112 C113 C116 175.0(12) . . . . ?
C112 C113 C114 C115 1.0(18) . . . . ?
C116 C113 C114 C115 -176.2(11) . . . . ?
C113 C114 C115 C110 2.5(18) . . . . ?
C111 C110 C115 C114 -4.8(18) . . . . ?
C67 C110 C115 C114 177.8(10) . . . . ?
C114 C113 C116 O117 -172.4(12) . . . . ?
C112 C113 C116 O117 11(2) . . . . ?
C114 C113 C116 O118 12.7(19) . . . . ?
C112 C113 C116 O118 -164.4(11) . . . . ?
C78 C79 C119 C120 -129.7(12) . . . . ?
C80 C79 C119 C120 50.5(17) . . . . ?
C78 C79 C119 C124 52.7(15) . . . . ?
C80 C79 C119 C124 -127.0(13) . . . . ?
C124 C119 C120 C121 0.0(19) . . . . ?
C79 C119 C120 C121 -177.5(11) . . . . ?
C119 C120 C121 C122 0(2) . . . . ?
C120 C121 C122 C123 -0.7(19) . . . . ?
C120 C121 C122 C125 176.8(12) . . . . ?
C121 C122 C123 C124 0.6(19) . . . . ?
C125 C122 C123 C124 -176.9(12) . . . . ?
C120 C119 C124 C123 -0.1(19) . . . . ?
C79 C119 C124 C123 177.6(11) . . . . ?
C122 C123 C124 C119 -0.2(19) . . . . ?
C121 C122 C125 O127 -169.6(14) . . . . ?
C123 C122 C125 O127 8(2) . . . . ?
C121 C122 C125 O126 12.5(19) . . . . ?
C123 C122 C125 O126 -170.1(12) . . . . ?
C153 C128 C129 C130 -2.2(17) . . . . ?
C154 C128 C129 C130 -179.2(10) . . . . ?
C153 C128 C129 C172 176.2(10) . . . . ?
C154 C128 C129 C172 -0.8(18) . . . . ?
C128 C129 C130 C131 -0.8(18) . . . . ?
C172 C129 C130 C131 -179.4(10) . . . . ?
C129 C130 C131 O132 179.0(11) . . . . ?
C129 C130 C131 C152 3.4(18) . . . . ?
C133 O132 C131 C130 5.4(17) . . . . ?
Na1 O132 C131 C130 151.6(10) . . . . ?
C133 O132 C131 C152 -178.8(10) . . . . ?
Na1 O132 C131 C152 -32.6(12) . . . . ?
C131 O132 C133 C134 177.7(9) . . . . ?
Na1 O132 C133 C134 32.6(11) . . . . ?
C136 O135 C134 C133 -169.0(9) . . . . ?
Na1 O135 C134 C133 61.1(9) . . . . ?
O132 C133 C134 O135 -61.6(11) . . . . ?
C134 O135 C136 C137 174.5(9) . . . . ?
Na1 O135 C136 C137 -56.9(10) . . . . ?
C139 O138 C137 C136 178.7(8) . . . . ?
Na1 O138 C137 C136 -36.9(10) . . . . ?
O135 C136 C137 O138 61.5(11) . . . . ?
C137 O138 C139 C140 6.7(15) . . . . ?
Na1 O138 C139 C140 -137.9(10) . . . . ?
C137 O138 C139 C144 -174.6(9) . . . . ?
Na1 O138 C139 C144 40.8(11) . . . . ?
O138 C139 C140 C141 -177.7(10) . . . . ?
C144 C139 C140 C141 3.7(17) . . . . ?
C139 C140 C141 C142 -0.9(17) . . . . ?
C139 C140 C141 C181 177.6(10) . . . . ?
C140 C141 C142 C143 -1.3(16) . . . . ?
C181 C141 C142 C143 -179.8(10) . . . . ?
C140 C141 C142 C163 174.3(10) . . . . ?
C181 C141 C142 C163 -4.1(17) . . . . ?
C141 C142 C143 C144 0.9(17) . . . . ?
C163 C142 C143 C144 -175.1(10) . . . . ?
C142 C143 C144 O145 -178.9(10) . . . . ?
C142 C143 C144 C139 1.8(16) . . . . ?
C146 O145 C144 C143 2.6(15) . . . . ?
Na1 O145 C144 C143 145.2(9) . . . . ?
C146 O145 C144 C139 -178.1(9) . . . . ?
Na1 O145 C144 C139 -35.5(11) . . . . ?
O138 C139 C144 C143 177.2(9) . . . . ?
C140 C139 C144 C143 -4.1(16) . . . . ?
O138 C139 C144 O145 -2.2(14) . . . . ?
C140 C139 C144 O145 176.6(10) . . . . ?
C144 O145 C146 C147 173.5(9) . . . . ?
Na1 O145 C146 C147 32.3(11) . . . . ?
C149 O148 C147 C146 -178.1(9) . . . . ?
Na1 O148 C147 C146 63.4(10) . . . . ?
O145 C146 C147 O148 -64.0(12) . . . . ?
C147 O148 C149 C150 175.8(9) . . . . ?
Na1 O148 C149 C150 -63.0(10) . . . . ?
C152 O151 C150 C149 172.6(9) . . . . ?
Na1 O151 C150 C149 -28.6(12) . . . . ?
O148 C149 C150 O151 62.6(12) . . . . ?
C150 O151 C152 C153 12.9(16) . . . . ?
Na1 O151 C152 C153 -146.7(9) . . . . ?
C150 O151 C152 C131 -167.1(10) . . . . ?
Na1 O151 C152 C131 33.3(12) . . . . ?
C130 C131 C152 C153 -3.0(17) . . . . ?
O132 C131 C152 C153 -179.1(10) . . . . ?
C130 C131 C152 O151 177.0(10) . . . . ?
O132 C131 C152 O151 0.9(15) . . . . ?
O151 C152 C153 C128 180.0(10) . . . . ?
C131 C152 C153 C128 -0.1(17) . . . . ?
C129 C128 C153 C152 2.6(17) . . . . ?
C154 C128 C153 C152 179.8(11) . . . . ?
C129 C128 C154 C155 50.9(17) . . . . ?
C153 C128 C154 C155 -126.1(12) . . . . ?
C129 C128 C154 C159 -128.2(12) . . . . ?
C153 C128 C154 C159 54.8(15) . . . . ?
C159 C154 C155 C156 1.2(18) . . . . ?
C128 C154 C155 C156 -177.9(10) . . . . ?
C154 C155 C156 C157 -1.0(19) . . . . ?
C155 C156 C157 C158 -0.2(17) . . . . ?
C155 C156 C157 C160 -179.9(11) . . . . ?
C156 C157 C158 C159 1.1(17) . . . . ?
C160 C157 C158 C159 -179.2(11) . . . . ?
C157 C158 C159 C154 -1.0(17) . . . . ?
C155 C154 C159 C158 -0.2(18) . . . . ?
C128 C154 C159 C158 178.9(10) . . . . ?
C156 C157 C160 O162 5(2) . . . . ?
C158 C157 C160 O162 -174.3(12) . . . . ?
C156 C157 C160 O161 -175.0(11) . . . . ?
C158 C157 C160 O161 5.3(17) . . . . ?
C141 C142 C163 C164 65.6(17) . . . . ?
C143 C142 C163 C164 -118.6(13) . . . . ?
C141 C142 C163 C168 -112.1(13) . . . . ?
C143 C142 C163 C168 63.6(14) . . . . ?
C168 C163 C164 C165 0(2) . . . . ?
C142 C163 C164 C165 -177.8(11) . . . . ?
C163 C164 C165 C166 2(2) . . . . ?
C164 C165 C166 C167 -2.2(18) . . . . ?
C164 C165 C166 C169 176.0(11) . . . . ?
C165 C166 C167 C168 1.1(18) . . . . ?
C169 C166 C167 C168 -177.3(11) . . . . ?
C166 C167 C168 C163 0.6(19) . . . . ?
C164 C163 C168 C167 -1.1(19) . . . . ?
C142 C163 C168 C167 176.7(11) . . . . ?
C165 C166 C169 O170 -163.0(12) . . . . ?
C167 C166 C169 O170 15.2(17) . . . . ?
C165 C166 C169 O171 17.6(17) . . . . ?
C167 C166 C169 O171 -164.1(10) . . . . ?
C128 C129 C172 C177 -126.5(13) . . . . ?
C130 C129 C172 C177 51.9(15) . . . . ?
C128 C129 C172 C173 50.4(17) . . . . ?
C130 C129 C172 C173 -131.1(12) . . . . ?
C177 C172 C173 C174 -1.1(19) . . . . ?
C129 C172 C173 C174 -178.0(11) . . . . ?
C172 C173 C174 C175 2(2) . . . . ?
C173 C174 C175 C176 -3(2) . . . . ?
C173 C174 C175 C178 176.4(13) . . . . ?
C174 C175 C176 C177 3.0(19) . . . . ?
C178 C175 C176 C177 -176.2(12) . . . . ?
C173 C172 C177 C176 1.3(18) . . . . ?
C129 C172 C177 C176 178.3(11) . . . . ?
C175 C176 C177 C172 -2.3(18) . . . . ?
C174 C175 C178 O180 -169.1(14) . . . . ?
C176 C175 C178 O180 10(2) . . . . ?
C174 C175 C178 O179 11(2) . . . . ?
C176 C175 C178 O179 -169.9(12) . . . . ?
C142 C141 C181 C186 47.8(16) . . . . ?
C140 C141 C181 C186 -130.6(12) . . . . ?
C142 C141 C181 C182 -135.5(11) . . . . ?
C140 C141 C181 C182 46.1(15) . . . . ?
C186 C181 C182 C183 -2.7(17) . . . . ?
C141 C181 C182 C183 -179.5(11) . . . . ?
C181 C182 C183 C184 -0.1(18) . . . . ?
C182 C183 C184 C185 2.1(17) . . . . ?
C182 C183 C184 C187 -173.6(12) . . . . ?
C183 C184 C185 C186 -1.3(18) . . . . ?
C187 C184 C185 C186 174.5(12) . . . . ?
C184 C185 C186 C181 -1.5(19) . . . . ?
C182 C181 C186 C185 3.5(17) . . . . ?
C141 C181 C186 C185 -179.8(11) . . . . ?
C185 C184 C187 O188 14(2) . . . . ?
C183 C184 C187 O188 -170.6(13) . . . . ?
C185 C184 C187 O189 -163.6(12) . . . . ?
C183 C184 C187 O189 12.1(18) . . . . ?
Na1 O190 C191 N192 -130.2(14) . . . . ?
C194 N192 C191 O190 173.8(16) . . . . ?
C193 N192 C191 O190 0(3) . . . . ?
Na2 O195 C196 N197 -132.6(13) . . . . ?
C199 N197 C196 O195 174.2(15) . . . . ?
C198 N197 C196 O195 3(3) . . . . ?
Na3 O200 C201 N202 131.0(13) . . . . ?
C203 N202 C201 O200 -175.5(16) . . . . ?
C204 N202 C201 O200 -1(2) . . . . ?
C206 N5 C1 O208 -2(3) . . . . ?
C207 N5 C1 O208 -176.5(18) . . . . ?
Na3 O209 C210 N211 122(2) . . . . ?
C213 N211 C210 O209 -178.5(16) . . . . ?
C212 N211 C210 O209 -3(3) . . . . ?
Na2 O214 C2 N1 -123.9(18) . . . . ?
C3 N1 C2 O214 4(3) . . . . ?
C8 N1 C2 O214 176.4(14) . . . . ?
Na1 O221 C220 N219 -122(2) . . . . ?
C222 N219 C220 O221 1(3) . . . . ?
C218 N219 C220 O221 -179.6(18) . . . . ?
C226 N223 C224 O225 166(9) . . . . ?
C227 N223 C224 O225 -7(11) . . . . ?
C231 N230 C229 O228 9(3) . . . . ?
C232 N230 C229 O228 177.2(14) . . . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.049



# start Validation Reply Form
_vrf_PLAT026_2CT-18C6-II         
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        19% Check 
RESPONSE: Due to less diffraction peaks caused by small size of the crystal.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_1CT-18C6-I
_database_code_depnum_ccdc_archive 'CCDC 2057700'
loop_
_audit_author_name
_audit_author_address
'XIN CHEN'
;Hokkaido University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-06-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 O10, 2(H2 O), O'
_chemical_formula_sum            'C30 H36 O13'
_chemical_formula_weight         604.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHO
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6633(2)
_cell_length_b                   8.26010(10)
_cell_length_c                   26.8789(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.208(2)
_cell_angle_gamma                90
_cell_volume                     3033.54(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5262
_cell_measurement_temperature    223
_cell_measurement_theta_max      71.6400
_cell_measurement_theta_min      3.6440
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12904
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.647
_diffrn_reflns_theta_min         3.288
_diffrn_ambient_temperature      223
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   6.00   0.50    3.81    --    5.00  55.00 -39.00   50
  2  ω    -95.00 -56.00   0.50    3.81    --  -94.70  55.00 -39.00   78
  3  ω    -85.00 -59.00   0.50    0.95    --    0.00  37.00-150.00   52
  4  ω    -64.00  64.00   0.50    0.95    --    0.00  28.00-120.00  256
  5  ω   -184.00  -5.00   0.50    3.81    --  -94.70  37.00 -60.00  358
  6  ω   -184.00-145.00   0.50    3.81    --  -94.70  46.00-120.00   78
  7  ω   -104.00  -6.00   0.50    3.81    --  -94.70  46.00-120.00  196
  8  ω    -68.00  -6.00   0.50    3.81    --  -94.70  46.00  60.00  124
  9  ω   -131.00 -81.00   0.50    3.81    --  -94.70  46.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0586122000
_diffrn_orient_matrix_UB_12      -0.0679750000
_diffrn_orient_matrix_UB_13      0.0444046000
_diffrn_orient_matrix_UB_21      0.0710937000
_diffrn_orient_matrix_UB_22      -0.0832219000
_diffrn_orient_matrix_UB_23      -0.0362606000
_diffrn_orient_matrix_UB_31      0.0649209000
_diffrn_orient_matrix_UB_32      0.1524652000
_diffrn_orient_matrix_UB_33      0.0000085000
_diffrn_oxdiff_digest_frames     
;
017354c93049347a409357032ab5ddf91400025c6bd
;
_diffrn_oxdiff_digest_hkl        
;
014729bd7a01455a45ef0472a3e4ad49e6e107
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4232
_reflns_number_total             5424
_reflns_odcompleteness_completeness 93.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.829
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.029
_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)+(0.1099P)²+0.9874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1840
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 H1-O1
 0.84 with sigma of 0.01
3. Others
 Fixed Sof: O011(0.6) O018(0.4) C2(0.5) O1(0.5) O4(0.5) H4(0.5) O3(0.5)
 O5(0.5) C7(0.5) H1(0.5)
4.a Free rotating group:
 O004(H00o), O00B(H00t,H00w)
4.b Secondary CH2 refined with riding coordinates:
 C00M(H00a,H00b), C00O(H00c,H00e), C00W(H00f,H00g), C00X(H00h,H00i), C00Z(H00j,
 H00m), C010(H01a,H01b), C013(H01c,H01d), C014(H01e,H01f), C016(H01g,H01h),
 C017(H01i,H01j)
4.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00U(H00U), C00V(H00V), C00Y(H00Y)
4.d Idealised tetrahedral OH refined as rotating group:
 O005(H005), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.31455(10) 0.26198(18) 0.78209(6) 0.0441(4) Uani 1 1 d . . . . .
O002 O 0.15014(11) 0.3999(2) 0.83146(6) 0.0502(4) Uani 1 1 d . . . . .
O003 O 0.43540(12) 0.0880(2) 0.83187(6) 0.0517(4) Uani 1 1 d . . . . .
O004 O 1.18817(13) -0.0367(2) 0.60555(7) 0.0568(5) Uani 1 1 d . . . . .
H00O H 1.231914 -0.069624 0.625677 0.085 Uiso 1 1 d G . . . .
O005 O 1.00536(12) 0.0019(3) 0.62973(7) 0.0644(5) Uani 1 1 d . . . . .
H005 H 1.063868 -0.018092 0.624253 0.097 Uiso 1 1 calc GR . . . .
O006 O 0.12497(14) 0.3243(2) 0.93369(7) 0.0634(5) Uani 1 1 d . . . . .
O007 O 1.06719(13) 0.1442(3) 0.69233(8) 0.0662(5) Uani 1 1 d . . . . .
O008 O 0.30336(17) 0.3242(3) 0.98873(8) 0.0749(6) Uani 1 1 d . . . . .
O009 O 0.45203(16) 0.1534(3) 0.93758(7) 0.0750(6) Uani 1 1 d . . . . .
C00A C 0.40778(15) 0.2563(2) 0.76317(8) 0.0389(5) Uani 1 1 d . . . . .
O00B O 0.73117(16) 0.4550(3) 0.37197(10) 0.0867(7) Uani 1 1 d . . . . .
H00T H 0.739834 0.512370 0.397877 0.130 Uiso 1 1 d G . . . .
H00W H 0.782115 0.398755 0.366517 0.130 Uiso 1 1 d G . . . .
C00C C 0.47378(16) 0.1635(3) 0.79088(8) 0.0411(5) Uani 1 1 d . . . . .
C00D C 0.43818(15) 0.3324(3) 0.72047(8) 0.0404(5) Uani 1 1 d . . . . .
H00D H 0.393224 0.394877 0.702174 0.048 Uiso 1 1 calc R . . . .
C00E C 0.53485(15) 0.3188(3) 0.70359(8) 0.0408(5) Uani 1 1 d . . . . .
C00F C 0.60036(15) 0.2241(3) 0.73060(8) 0.0412(5) Uani 1 1 d . . . . .
C00G C 0.56620(16) 0.4132(3) 0.65868(8) 0.0431(5) Uani 1 1 d . . . . .
C00H C 0.70253(16) 0.1914(3) 0.71387(8) 0.0428(5) Uani 1 1 d . . . . .
C00I C 0.89442(16) 0.1241(3) 0.68433(9) 0.0444(5) Uani 1 1 d . . . . .
C00J C 0.99812(17) 0.0922(3) 0.66995(9) 0.0474(5) Uani 1 1 d . . . . .
C00K C 0.56927(16) 0.1495(3) 0.77463(8) 0.0435(5) Uani 1 1 d . . . . .
H00K H 0.614236 0.088761 0.793483 0.052 Uiso 1 1 calc R . . . .
C00L C 0.72063(16) 0.1094(3) 0.66979(9) 0.0465(5) Uani 1 1 d . . . . .
H00L H 0.667754 0.077153 0.649630 0.056 Uiso 1 1 calc R . . . .
C00M C 0.14822(16) 0.3401(3) 0.78193(9) 0.0485(5) Uani 1 1 d . . . . .
H00A H 0.097479 0.396721 0.762841 0.058 Uiso 1 1 calc R . . . .
H00B H 0.132078 0.224460 0.782228 0.058 Uiso 1 1 calc R . . . .
C00N C 0.81544(16) 0.0741(3) 0.65498(9) 0.0470(5) Uani 1 1 d . . . . .
H00N H 0.826477 0.016706 0.625314 0.056 Uiso 1 1 calc R . . . .
C00O C 0.24562(16) 0.3644(3) 0.75758(9) 0.0485(6) Uani 1 1 d . . . . .
H00C H 0.241526 0.336656 0.722191 0.058 Uiso 1 1 calc R . . . .
H00E H 0.265883 0.477873 0.760500 0.058 Uiso 1 1 calc R . . . .
C00P C 0.78168(17) 0.2395(3) 0.74277(10) 0.0520(6) Uani 1 1 d . . . . .
H00P H 0.770728 0.295108 0.772761 0.062 Uiso 1 1 calc R . . . .
C00Q C 0.51199(18) 0.4171(3) 0.61632(9) 0.0508(6) Uani 1 1 d . . . . .
H00Q H 0.453327 0.357828 0.614673 0.061 Uiso 1 1 calc R . . . .
C00R C 0.87655(17) 0.2067(3) 0.72800(10) 0.0529(6) Uani 1 1 d . . . . .
H00R H 0.929329 0.241052 0.747890 0.063 Uiso 1 1 calc R . . . .
C00T C 0.6286(2) 0.5931(3) 0.57666(11) 0.0606(7) Uani 1 1 d . . . . .
C00U C 0.65328(18) 0.5016(3) 0.66021(11) 0.0567(6) Uani 1 1 d . . . . .
H00U H 0.691730 0.500963 0.689279 0.068 Uiso 1 1 calc R . . . .
C00V C 0.5418(2) 0.5077(3) 0.57493(9) 0.0579(6) Uani 1 1 d . . . . .
H00V H 0.502693 0.510344 0.546088 0.070 Uiso 1 1 calc R . . . .
C00W C 0.49994(19) 0.0102(3) 0.86664(9) 0.0571(6) Uani 1 1 d . . . . .
H00F H 0.556750 -0.032718 0.848807 0.069 Uiso 1 1 calc R . . . .
H00G H 0.465863 -0.081126 0.882121 0.069 Uiso 1 1 calc R . . . .
C00X C 0.05653(18) 0.3795(4) 0.85425(11) 0.0629(7) Uani 1 1 d . . . . .
H00H H 0.036473 0.265783 0.852122 0.076 Uiso 1 1 calc R . . . .
H00I H 0.007611 0.445233 0.836756 0.076 Uiso 1 1 calc R . . . .
C00Y C 0.6835(2) 0.5899(3) 0.61939(13) 0.0694(8) Uani 1 1 d . . . . .
H00Y H 0.742383 0.648589 0.620978 0.083 Uiso 1 1 calc R . . . .
C00Z C 0.0624(2) 0.4301(4) 0.90740(12) 0.0699(8) Uani 1 1 d . . . . .
H00J H 0.087412 0.541014 0.909607 0.084 Uiso 1 1 calc R . . . .
H00M H -0.003090 0.427793 0.922181 0.084 Uiso 1 1 calc R . . . .
C010 C 0.5337(2) 0.1225(4) 0.90574(11) 0.0659(7) Uani 1 1 d . . . . .
H01A H 0.587580 0.073964 0.924752 0.079 Uiso 1 1 calc R . . . .
H01B H 0.556995 0.223691 0.890855 0.079 Uiso 1 1 calc R . . . .
O011 O 0.8055(3) 0.7252(5) 0.43216(13) 0.0706(10) Uani 0.6 1 d . . P A 1
C013 C 0.2123(3) 0.2751(5) 1.00855(12) 0.0857(10) Uani 1 1 d . . . . .
H01C H 0.211790 0.293494 1.044567 0.103 Uiso 1 1 calc R . . . .
H01D H 0.202597 0.159190 1.002565 0.103 Uiso 1 1 calc R . . . .
C014 C 0.1318(3) 0.3683(4) 0.98481(12) 0.0797(10) Uani 1 1 d . . . . .
H01E H 0.069856 0.344787 1.001581 0.096 Uiso 1 1 calc R . . . .
H01F H 0.144829 0.484568 0.987768 0.096 Uiso 1 1 calc R . . . .
C016 C 0.3855(3) 0.2482(6) 1.01198(12) 0.0952(12) Uani 1 1 d . . . . .
H01G H 0.369316 0.135331 1.019684 0.114 Uiso 1 1 calc R . . . .
H01H H 0.400667 0.303631 1.043294 0.114 Uiso 1 1 calc R . . . .
C017 C 0.4736(3) 0.2533(5) 0.97837(14) 0.0900(11) Uani 1 1 d . . . . .
H01I H 0.485990 0.364379 0.967261 0.108 Uiso 1 1 calc R . . . .
H01J H 0.531707 0.213630 0.995999 0.108 Uiso 1 1 calc R . . . .
O018 O 0.7302(7) 0.7346(8) 0.4166(3) 0.098(2) Uani 0.4 1 d . . P B 2
C2 C 0.6785(7) 0.6994(11) 0.5395(4) 0.057(2) Uani 0.5 1 d . . P C 2
O1 O 0.6371(9) 0.6648(13) 0.4962(5) 0.087(4) Uani 0.5 1 d D . P C 2
O4 O 0.7490(3) 0.6909(6) 0.52252(16) 0.0629(10) Uani 0.5 1 d . . P C 1
H4 H 0.766472 0.700820 0.493134 0.094 Uiso 0.5 1 calc GR . P C 1
O3 O 0.7447(4) 0.7937(8) 0.5459(2) 0.0985(17) Uani 0.5 1 d . . P C 2
O5 O 0.5975(6) 0.6990(13) 0.4917(5) 0.069(2) Uani 0.5 1 d . . P C 1
C7 C 0.6518(7) 0.6634(11) 0.5241(4) 0.048(2) Uani 0.5 1 d . . P C 1
H00S H 1.193(3) -0.101(5) 0.5786(16) 0.113(14) Uiso 1 1 d . . . . .
H1 H 0.681(5) 0.694(11) 0.476(3) 0.12(3) Uiso 0.5 1 d D . P D 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 C00A 1.374(2) . ?
O001 C00O 1.426(3) . ?
O002 C00M 1.421(3) . ?
O002 C00X 1.430(3) . ?
O003 C00C 1.372(3) . ?
O003 C00W 1.435(3) . ?
O005 C00J 1.317(3) . ?
O006 C00Z 1.411(4) . ?
O006 C014 1.424(4) . ?
O007 C00J 1.197(3) . ?
O008 C013 1.415(4) . ?
O008 C016 1.428(4) . ?
O009 C010 1.432(3) . ?
O009 C017 1.403(4) . ?
C00A C00C 1.397(3) . ?
C00A C00D 1.374(3) . ?
C00C C00K 1.382(3) . ?
C00D C00E 1.403(3) . ?
C00E C00F 1.391(3) . ?
C00E C00G 1.501(3) . ?
C00F C00H 1.493(3) . ?
C00F C00K 1.402(3) . ?
C00G C00Q 1.356(4) . ?
C00G C00U 1.396(3) . ?
C00H C00L 1.388(3) . ?
C00H C00P 1.387(3) . ?
C00I C00J 1.493(3) . ?
C00I C00N 1.397(3) . ?
C00I C00R 1.380(3) . ?
C00L C00N 1.388(3) . ?
C00M C00O 1.499(3) . ?
C00P C00R 1.384(3) . ?
C00Q C00V 1.402(3) . ?
C00T C00V 1.381(4) . ?
C00T C00Y 1.369(4) . ?
C00T C2 1.495(10) . ?
C00T C7 1.561(12) . ?
C00U C00Y 1.382(4) . ?
C00W C010 1.475(4) . ?
C00X C00Z 1.490(4) . ?
C013 C014 1.484(5) . ?
C016 C017 1.508(5) . ?
C2 O1 1.323(15) . ?
C2 O3 1.206(11) . ?
O4 C7 1.348(11) . ?
O5 C7 1.179(18) . ?

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
C00A O001 C00O 117.46(17) . . ?
C00M O002 C00X 110.29(19) . . ?
C00C O003 C00W 119.40(18) . . ?
C00Z O006 C014 111.3(2) . . ?
C013 O008 C016 113.6(3) . . ?
C017 O009 C010 114.2(3) . . ?
O001 C00A C00C 114.78(18) . . ?
C00D C00A O001 125.23(19) . . ?
C00D C00A C00C 119.99(19) . . ?
O003 C00C C00A 115.45(18) . . ?
O003 C00C C00K 125.4(2) . . ?
C00K C00C C00A 119.1(2) . . ?
C00A C00D C00E 121.4(2) . . ?
C00D C00E C00G 119.36(19) . . ?
C00F C00E C00D 118.77(19) . . ?
C00F C00E C00G 121.80(18) . . ?
C00E C00F C00H 123.0(2) . . ?
C00E C00F C00K 119.43(19) . . ?
C00K C00F C00H 117.5(2) . . ?
C00Q C00G C00E 122.1(2) . . ?
C00Q C00G C00U 118.4(2) . . ?
C00U C00G C00E 119.6(2) . . ?
C00L C00H C00F 121.0(2) . . ?
C00P C00H C00F 120.5(2) . . ?
C00P C00H C00L 118.5(2) . . ?
C00N C00I C00J 122.2(2) . . ?
C00R C00I C00J 118.6(2) . . ?
C00R C00I C00N 119.2(2) . . ?
O005 C00J C00I 112.7(2) . . ?
O007 C00J O005 123.7(2) . . ?
O007 C00J C00I 123.6(2) . . ?
C00C C00K C00F 121.3(2) . . ?
C00H C00L C00N 121.1(2) . . ?
O002 C00M C00O 110.4(2) . . ?
C00L C00N C00I 119.7(2) . . ?
O001 C00O C00M 107.74(18) . . ?
C00R C00P C00H 120.8(2) . . ?
C00G C00Q C00V 121.3(2) . . ?
C00I C00R C00P 120.6(2) . . ?
C00V C00T C2 132.1(5) . . ?
C00V C00T C7 109.6(4) . . ?
C00Y C00T C00V 119.1(2) . . ?
C00Y C00T C2 108.8(5) . . ?
C00Y C00T C7 130.9(4) . . ?
C00Y C00U C00G 120.6(3) . . ?
C00T C00V C00Q 119.8(3) . . ?
O003 C00W C010 111.9(2) . . ?
O002 C00X C00Z 109.4(2) . . ?
C00T C00Y C00U 120.8(3) . . ?
O006 C00Z C00X 109.7(2) . . ?
O009 C010 C00W 107.2(2) . . ?
O008 C013 C014 109.9(3) . . ?
O006 C014 C013 109.2(3) . . ?
O008 C016 C017 110.7(3) . . ?
O009 C017 C016 106.6(3) . . ?
O1 C2 C00T 105.5(8) . . ?
O3 C2 C00T 128.8(9) . . ?
O3 C2 O1 125.6(10) . . ?
O4 C7 C00T 107.1(7) . . ?
O5 C7 C00T 129.3(9) . . ?
O5 C7 O4 123.5(10) . . ?

_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 1.170
_oxdiff_exptl_absorpt_empirical_full_min 0.870
#
#
# start Validation Reply Form
_vrf_PLAT029_1CT-18C6-I          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.935 Why?  
RESPONSE: due to very weak and less diffraction peaks in the wide angle region.
;
# end Validation Reply Form
#
####################################################################### 
# 
# 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_2CT-18C6-III
_database_code_depnum_ccdc_archive 'CCDC 2078835'
loop_
_audit_author_name
_audit_author_address
'XIN CHEN'
;Hokkaido University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H42 O15, 2(O)'
_chemical_formula_sum            'C48 H42 O17'
_chemical_formula_weight         890.81
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   27.4687(10)
_cell_length_b                   20.3236(8)
_cell_length_c                   8.0251(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4480.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    298
_cell_measurement_theta_max      5.2720
_cell_measurement_theta_min      50.3010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            29283
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.985
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      298
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                2165
_reflns_number_total             4181
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.6(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0940
_refine_ls_restrained_S_all      1.034
_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)+(0.1741P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2877
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4(8)
 0.6(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 C24A-C20A = C24-C20
 1.48 with sigma of 0.02
 C8-C17 = C8-C17A = C7-C11
 1.48 with sigma of 0.02
 O8A-C24A = O7-C24 = O7A-C24A = O8-C24
 1.36 with sigma of 0.02
4. Restrained planarity
 O7A, C22A, C17A, C21A, C18A, C24A, C19A, O8A, C20A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C19 \\sim C19A \\sim C20 \\sim C20A \\sim C21 \\sim C21A \\sim C22 \\sim C17
\\sim C18A \\sim C18 \\sim C22A \\sim C17A \\sim C24A \\sim C24 \\sim O7A \\sim
O7 \\sim O8 \\sim O8A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O14) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of 0.08 and
sigma for terminal atoms of 0.15
6. Others
 Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=
 Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(H7A)=Sof(H8A)=0.5*(1-FVAR(2))
 Sof(H7)=Sof(H8)=0.5*FVAR(2)
 Sof(O7)=Sof(O8)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=
 Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=Sof(C24)=FVAR(1)
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5) O12(0.25) O10(0.16667) O11(0.125)
 O13(0.125) O14(0.125) O15(0.125) O16(0.08333)
7.a Free rotating group:
 O9(H9A,H9B)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6A), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19),
 C21(H21), C22(H22), C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A)
7.d Fitted hexagon refined as free rotating group:
 C17A(C18A,C19A,C20A,C21A,C22A)
7.e Tetrahedral OH refined with riding coordinates:
 O6(H6), O7(H7), O8(H8), O7A(H7A), O8A(H8A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.000000 0.7264(4) 1.0437(13) 0.077(3) Uani 1 2 d S T P . .
O2 O 0.90804(18) 0.6642(3) 0.9782(9) 0.0759(18) Uani 1 1 d . . . . .
O3 O 0.90739(17) 0.5557(3) 0.8120(9) 0.0695(16) Uani 1 1 d . . . . .
O4 O 1.000000 0.5068(3) 0.6858(13) 0.068(2) Uani 1 2 d S T P . .
O5 O 0.6019(2) 0.8697(4) 0.9492(13) 0.110(3) Uani 1 1 d . . . . .
O6 O 0.5768(2) 0.7862(3) 1.1030(12) 0.099(2) Uani 1 1 d . . . . .
H6 H 0.555958 0.812729 1.131942 0.148 Uiso 1 1 calc R . . . .
O7 O 0.5795(8) 0.5710(15) 0.343(5) 0.180(8) Uani 0.540(19) 1 d D U . A 1
H7 H 0.569479 0.555229 0.255489 0.271 Uiso 0.270(9) 1 calc R . . A 1
O8 O 0.5861(8) 0.4635(13) 0.446(4) 0.169(7) Uani 0.540(19) 1 d D U . A 1
H8 H 0.560101 0.459184 0.397208 0.253 Uiso 0.270(9) 1 calc R . . A 1
C1 C 0.9581(3) 0.7328(5) 1.1455(16) 0.085(3) Uani 1 1 d . . . . .
H1A H 0.959469 0.774423 1.204506 0.101 Uiso 1 1 calc R . . . .
H1B H 0.957883 0.697798 1.227717 0.101 Uiso 1 1 calc R . . . .
C2 C 0.9116(3) 0.7297(4) 1.0436(16) 0.084(3) Uani 1 1 d . . . . .
H2A H 0.883661 0.739536 1.113262 0.101 Uiso 1 1 calc R . . . .
H2B H 0.912739 0.761513 0.953517 0.101 Uiso 1 1 calc R . . . .
C3 C 0.9113(2) 0.5034(5) 0.6942(15) 0.072(3) Uani 1 1 d . . . . .
H3A H 0.910685 0.521097 0.581918 0.087 Uiso 1 1 calc R . . . .
H3B H 0.883850 0.473718 0.706515 0.087 Uiso 1 1 calc R . . . .
C4 C 0.9581(2) 0.4665(4) 0.7224(15) 0.073(3) Uani 1 1 d . . . . .
H4A H 0.959643 0.452128 0.837545 0.087 Uiso 1 1 calc R . . . .
H4B H 0.958669 0.427717 0.652089 0.087 Uiso 1 1 calc R . . . .
C5 C 0.8645(3) 0.6473(4) 0.9105(13) 0.071(2) Uani 1 1 d . . . . .
C6 C 0.8223(3) 0.6829(4) 0.9232(15) 0.078(3) Uani 1 1 d . . . . .
H6A H 0.822874 0.722849 0.979569 0.093 Uiso 1 1 calc R . . . .
C7 C 0.7781(3) 0.6609(4) 0.8538(15) 0.078(3) Uani 1 1 d D . . . .
C8 C 0.7773(3) 0.6013(4) 0.7668(16) 0.088(4) Uani 1 1 d D . . . .
C9 C 0.8208(3) 0.5660(4) 0.7502(15) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.820391 0.526959 0.689610 0.096 Uiso 1 1 calc R . . . .
C10 C 0.8643(3) 0.5862(4) 0.8195(14) 0.069(2) Uani 1 1 d . . . . .
C11 C 0.7316(3) 0.7011(4) 0.8901(14) 0.079(3) Uani 1 1 d D . . . .
C12 C 0.7310(3) 0.7660(5) 0.8445(17) 0.089(3) Uani 1 1 d . . . . .
H12 H 0.757190 0.784905 0.788964 0.107 Uiso 1 1 calc R . . . .
C13 C 0.6901(3) 0.8025(5) 0.8837(17) 0.094(3) Uani 1 1 d . . . . .
H13 H 0.688774 0.846762 0.854467 0.112 Uiso 1 1 calc R . . . .
C14 C 0.6516(3) 0.7744(5) 0.9648(16) 0.084(3) Uani 1 1 d . . . . .
C15 C 0.6539(3) 0.7074(5) 1.011(2) 0.100(4) Uani 1 1 d . . . . .
H15 H 0.628261 0.687818 1.068562 0.120 Uiso 1 1 calc R . . . .
C16 C 0.6946(4) 0.6716(5) 0.9712(19) 0.102(4) Uani 1 1 d . . . . .
H16 H 0.696667 0.627383 0.999740 0.122 Uiso 1 1 calc R . . . .
C17 C 0.7302(7) 0.5761(16) 0.676(5) 0.088(4) Uani 0.540(19) 1 d D U . A 1
C18 C 0.7090(9) 0.6247(14) 0.580(5) 0.102(4) Uani 0.540(19) 1 d . U . A 1
H18 H 0.722378 0.666592 0.571842 0.123 Uiso 0.540(19) 1 calc R . . A 1
C19 C 0.6673(8) 0.6078(12) 0.497(4) 0.111(5) Uani 0.540(19) 1 d . U . A 1
H19 H 0.651786 0.638195 0.428730 0.133 Uiso 0.540(19) 1 calc R . . A 1
C20 C 0.6466(8) 0.5396(14) 0.518(4) 0.121(5) Uani 0.540(19) 1 d D U . A 1
C21 C 0.6704(9) 0.5004(15) 0.613(5) 0.115(5) Uani 0.540(19) 1 d . U . A 1
H21 H 0.659198 0.457992 0.634920 0.137 Uiso 0.540(19) 1 calc R . . A 1
C22 C 0.7156(9) 0.5247(16) 0.687(5) 0.105(4) Uani 0.540(19) 1 d . U . A 1
H22 H 0.733963 0.494793 0.747667 0.126 Uiso 0.540(19) 1 calc R . . A 1
C23 C 0.6082(3) 0.8151(5) 1.0073(16) 0.085(3) Uani 1 1 d . . . . .
C24 C 0.6016(9) 0.5249(13) 0.430(5) 0.138(5) Uani 0.540(19) 1 d D U . A 1
O9 O 0.505(3) 0.8530(5) 1.2229(18) 0.070(9) Uani 0.5 1 d . . . B -1
H9A H 0.475115 0.838772 1.186412 0.105 Uiso 0.5 1 d G . . B -1
H9B H 0.509706 0.887271 1.169344 0.105 Uiso 0.5 1 d G . . B -1
C17A C 0.7304(7) 0.5743(15) 0.685(5) 0.090(4) Uani 0.460(19) 1 d D U . A 2
C18A C 0.6986(9) 0.6116(12) 0.589(4) 0.105(4) Uani 0.460(19) 1 d G U . A 2
H18A H 0.706839 0.654422 0.559449 0.125 Uiso 0.460(19) 1 calc R . . A 2
C19A C 0.6545(7) 0.5850(12) 0.538(3) 0.117(5) Uani 0.460(19) 1 d G U . A 2
H19A H 0.633179 0.609960 0.473849 0.140 Uiso 0.460(19) 1 calc R . . A 2
C20A C 0.6421(6) 0.5211(12) 0.583(3) 0.124(5) Uani 0.460(19) 1 d DG U . A 2
C21A C 0.6739(9) 0.4838(11) 0.679(4) 0.113(5) Uani 0.460(19) 1 d G U . A 2
H21A H 0.665699 0.440995 0.708861 0.135 Uiso 0.460(19) 1 calc R . . A 2
C22A C 0.7181(9) 0.5104(15) 0.730(4) 0.100(5) Uani 0.460(19) 1 d G U . A 2
H22A H 0.739359 0.485456 0.794464 0.120 Uiso 0.460(19) 1 calc R . . A 2
C24A C 0.5953(9) 0.4962(15) 0.524(4) 0.138(5) Uani 0.460(19) 1 d D U . A 2
O7A O 0.5667(10) 0.5336(15) 0.432(4) 0.171(7) Uani 0.460(19) 1 d D U . A 2
H7A H 0.554513 0.511330 0.357302 0.257 Uiso 0.230(9) 1 calc R . . A 2
O8A O 0.5890(11) 0.4341(14) 0.576(5) 0.181(9) Uani 0.460(19) 1 d D U . A 2
H8A H 0.567808 0.416450 0.519503 0.272 Uiso 0.230(9) 1 calc R . . A 2
O12 O 0.500000 0.5876(15) 0.186(6) 0.152(13) Uani 0.5 2 d S T P C 1
O10 O 0.500000 0.417(3) 0.323(10) 0.113(14) Uani 0.3333 2 d S TU P D 1
O11 O 0.500000 0.367(5) 0.570(18) 0.17(4) Uani 0.25 2 d S TU P E 3
O13 O 0.500000 0.382(5) 0.416(17) 0.16(3) Uani 0.25 2 d S TU P F 2
O14 O 0.500000 0.344(3) 0.705(13) 0.14(3) Uani 0.25 2 d S TU P G 2
O15 O 0.500000 0.484(5) 0.245(11) 0.18(4) Uani 0.25 2 d S TU P H 2
O16 O 0.500000 0.420(3) 0.182(13) 0.13(3) Uani 0.1667 2 d S TU P I 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
O1 C1 1.417(11) 2_755 ?
O1 C1 1.417(11) . ?
O2 C2 1.436(11) . ?
O2 C5 1.357(10) . ?
O3 C3 1.427(12) . ?
O3 C10 1.337(9) . ?
O4 C4 1.442(8) . ?
O4 C4 1.442(8) 2_755 ?
O5 C23 1.215(12) . ?
O6 H6 0.8200 . ?
O6 C23 1.298(13) . ?
O7 H7 0.8200 . ?
O7 C24 1.32(2) . ?
O8 H8 0.8200 . ?
O8 C24 1.32(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.518(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.507(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.371(11) . ?
C5 C10 1.439(12) . ?
C6 H6A 0.9300 . ?
C6 C7 1.408(13) . ?
C7 C8 1.398(13) . ?
C7 C11 1.545(11) . ?
C8 C9 1.401(12) . ?
C8 C17 1.570(19) . ?
C8 C17A 1.545(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(12) . ?
C11 C12 1.369(13) . ?
C11 C16 1.347(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(15) . ?
C14 C15 1.415(14) . ?
C14 C23 1.490(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.38(3) . ?
C17 C22 1.12(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.37(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.51(3) . ?
C20 C21 1.28(4) . ?
C20 C24 1.46(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.46(3) . ?
C22 H22 0.9300 . ?
O9 H9A 0.9154 . ?
O9 H9B 0.8293 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A C24A 1.46(2) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C24A O7A 1.32(2) . ?
C24A O8A 1.34(2) . ?
O7A H7A 0.8200 . ?
O8A H8A 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C1 108.5(11) 2_755 . ?
C5 O2 C2 116.2(6) . . ?
C10 O3 C3 116.2(6) . . ?
C4 O4 C4 105.8(8) . 2_755 ?
C23 O6 H6 109.5 . . ?
C24 O7 H7 109.5 . . ?
C24 O8 H8 109.5 . . ?
O1 C1 H1A 109.3 . . ?
O1 C1 H1B 109.3 . . ?
O1 C1 C2 111.6(10) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
O2 C2 C1 107.0(7) . . ?
O2 C2 H2A 110.3 . . ?
O2 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
O3 C3 H3A 109.8 . . ?
O3 C3 H3B 109.8 . . ?
O3 C3 C4 109.5(8) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
O4 C4 C3 111.6(7) . . ?
O4 C4 H4A 109.3 . . ?
O4 C4 H4B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O2 C5 C6 125.6(8) . . ?
O2 C5 C10 115.2(6) . . ?
C6 C5 C10 119.3(8) . . ?
C5 C6 H6A 118.9 . . ?
C5 C6 C7 122.2(9) . . ?
C7 C6 H6A 118.9 . . ?
C6 C7 C11 118.1(8) . . ?
C8 C7 C6 119.1(7) . . ?
C8 C7 C11 122.6(7) . . ?
C7 C8 C9 118.6(8) . . ?
C7 C8 C17 121.8(13) . . ?
C7 C8 C17A 122.1(14) . . ?
C9 C8 C17 119.4(14) . . ?
C9 C8 C17A 119.3(14) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.1(8) . . ?
C10 C9 H9 118.4 . . ?
O3 C10 C5 114.8(7) . . ?
O3 C10 C9 127.5(8) . . ?
C9 C10 C5 117.7(7) . . ?
C12 C11 C7 118.0(8) . . ?
C16 C11 C7 118.7(8) . . ?
C16 C11 C12 123.3(9) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(9) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(9) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 C23 119.7(9) . . ?
C15 C14 C23 120.7(9) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(10) . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C15 119.5(10) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C8 112(2) . . ?
C22 C17 C8 124(3) . . ?
C22 C17 C18 124(2) . . ?
C17 C18 H18 121.8 . . ?
C19 C18 C17 116(2) . . ?
C19 C18 H18 121.8 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119(2) . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 117(2) . . ?
C21 C20 C24 126(2) . . ?
C24 C20 C19 117(2) . . ?
C20 C21 H21 121.3 . . ?
C20 C21 C22 117(2) . . ?
C22 C21 H21 121.3 . . ?
C17 C22 C21 126(3) . . ?
C17 C22 H22 116.9 . . ?
C21 C22 H22 116.9 . . ?
O5 C23 O6 123.0(9) . . ?
O5 C23 C14 122.2(11) . . ?
O6 C23 C14 114.6(9) . . ?
O7 C24 O8 125(3) . . ?
O7 C24 C20 120(2) . . ?
O8 C24 C20 115(2) . . ?
H9A O9 H9B 104.0 . . ?
C18A C17A C8 124.4(19) . . ?
C18A C17A C22A 120.0 . . ?
C22A C17A C8 115.2(19) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C24A 117.0(18) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A C24A 123.0(18) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
O7A C24A C20A 120(2) . . ?
O7A C24A O8A 130(3) . . ?
O8A C24A C20A 110(2) . . ?
C24A O7A H7A 109.5 . . ?
C24A O8A H8A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 66.9(11) . . . . ?
O2 C5 C6 C7 -177.9(10) . . . . ?
O2 C5 C10 O3 -1.3(13) . . . . ?
O2 C5 C10 C9 178.9(9) . . . . ?
O3 C3 C4 O4 -66.3(11) . . . . ?
C1 O1 C1 C2 177.3(5) 2_755 . . . ?
C2 O2 C5 C6 -11.0(14) . . . . ?
C2 O2 C5 C10 169.3(9) . . . . ?
C3 O3 C10 C5 -166.8(8) . . . . ?
C3 O3 C10 C9 12.9(14) . . . . ?
C4 O4 C4 C3 178.4(6) 2_755 . . . ?
C5 O2 C2 C1 167.6(8) . . . . ?
C5 C6 C7 C8 -1.0(17) . . . . ?
C5 C6 C7 C11 173.9(10) . . . . ?
C6 C5 C10 O3 179.0(9) . . . . ?
C6 C5 C10 C9 -0.7(15) . . . . ?
C6 C7 C8 C9 -0.7(17) . . . . ?
C6 C7 C8 C17 -175.9(19) . . . . ?
C6 C7 C8 C17A -179.3(19) . . . . ?
C6 C7 C11 C12 58.3(15) . . . . ?
C6 C7 C11 C16 -118.9(12) . . . . ?
C7 C8 C9 C10 1.8(17) . . . . ?
C7 C8 C17 C18 48(3) . . . . ?
C7 C8 C17 C22 -133(3) . . . . ?
C7 C8 C17A C18A 46(3) . . . . ?
C7 C8 C17A C22A -126.7(14) . . . . ?
C7 C11 C12 C13 -177.3(11) . . . . ?
C7 C11 C16 C15 177.0(12) . . . . ?
C8 C7 C11 C12 -127.0(12) . . . . ?
C8 C7 C11 C16 55.9(16) . . . . ?
C8 C9 C10 O3 179.3(10) . . . . ?
C8 C9 C10 C5 -1.0(16) . . . . ?
C8 C17 C18 C19 -179(3) . . . . ?
C8 C17 C22 C21 176(3) . . . . ?
C8 C17A C18A C19A -172(3) . . . . ?
C8 C17A C22A C21A 173(2) . . . . ?
C9 C8 C17 C18 -127.3(18) . . . . ?
C9 C8 C17 C22 52(4) . . . . ?
C9 C8 C17A C18A -132.6(15) . . . . ?
C9 C8 C17A C22A 55(2) . . . . ?
C10 O3 C3 C4 -169.8(8) . . . . ?
C10 C5 C6 C7 1.7(16) . . . . ?
C11 C7 C8 C9 -175.4(10) . . . . ?
C11 C7 C8 C17 9(2) . . . . ?
C11 C7 C8 C17A 6(2) . . . . ?
C11 C12 C13 C14 -0.2(18) . . . . ?
C12 C11 C16 C15 0(2) . . . . ?
C12 C13 C14 C15 1.0(18) . . . . ?
C12 C13 C14 C23 179.3(11) . . . . ?
C13 C14 C15 C16 -1.2(19) . . . . ?
C13 C14 C23 O5 12.5(17) . . . . ?
C13 C14 C23 O6 -171.3(11) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
C15 C14 C23 O5 -169.2(12) . . . . ?
C15 C14 C23 O6 7.1(15) . . . . ?
C16 C11 C12 C13 -0.3(19) . . . . ?
C17 C8 C9 C10 177.0(19) . . . . ?
C17 C18 C19 C20 1(4) . . . . ?
C18 C17 C22 C21 -5(4) . . . . ?
C18 C19 C20 C21 -1(4) . . . . ?
C18 C19 C20 C24 179(3) . . . . ?
C19 C20 C21 C22 -2(4) . . . . ?
C19 C20 C24 O7 -3(5) . . . . ?
C19 C20 C24 O8 177(3) . . . . ?
C20 C21 C22 C17 5(5) . . . . ?
C21 C20 C24 O7 176(4) . . . . ?
C21 C20 C24 O8 -4(5) . . . . ?
C22 C17 C18 C19 1(4) . . . . ?
C23 C14 C15 C16 -179.5(13) . . . . ?
C24 C20 C21 C22 179(3) . . . . ?
C17A C8 C9 C10 -179.6(18) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C18A C19A C20A C24A -179.7(12) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C19A C20A C24A O7A 0(2) . . . . ?
C19A C20A C24A O8A 179.4(12) . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C21A C20A C24A O7A -179.4(11) . . . . ?
C21A C20A C24A O8A 0(2) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C24A C20A C21A C22A 179.7(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4(8)
2 0.6(8)

