# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zhoutingting_zt200924-1_collect
_database_code_depnum_ccdc_archive 'CCDC 2104778'
loop_
_audit_author_name
_audit_author_address
'Xuan Ma'
;South china sea institute of oceanology chinese academy of sciences
China
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_audit_contact_author_address    ?
_audit_contact_author_email      ?
_audit_contact_author_phone      ?
_publ_contact_author_id_orcid    ?
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H16 O5)'
_chemical_formula_sum            'C34 H32 O10'
_chemical_formula_weight         600.59
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.5676(5)
_cell_length_b                   13.8531(3)
_cell_length_c                   26.8877(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.841(3)
_cell_angle_gamma                90
_cell_volume                     5713.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4895
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.5430
_cell_measurement_theta_min      3.0310
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15091
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.304
_diffrn_reflns_theta_min         3.337
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00  86.50   0.30    1.00    --    0.00  19.00  60.00  105
  2  ω    -23.00  19.00   0.30    1.00    --    0.00 -82.00-120.00  140
  3  ω    -24.00  23.10   0.30    1.00    --    0.00 -82.00  30.00  157
  4  ω     -6.00  19.20   0.30    1.00    --    0.00  19.00  60.00   84
  5  ω    -32.00   7.00   0.30    1.00    --    0.00 -82.00 -90.00  130
  6  ω     16.00 104.20   0.30    6.50    --   95.80 -15.00 150.00  294
  7  ω     93.00 120.00   0.30    6.50    --   95.80  82.00  60.00   90
  8  ω     95.00 158.30   0.30    6.50    --   95.80  82.00  90.00  211
  9  ω    144.00 175.20   0.30    6.50    --   95.80  82.00 -60.00  104
 10  ω     65.00  99.20   0.30    6.50    --   95.80 -30.00 -30.00  114
 11  ω      7.00  90.10   0.30    6.50    --   95.80 -61.00 -30.00  277
 12  ω      9.00 114.00   0.30    6.50    --   95.80 -45.00 -30.00  350
 13  ω    148.00 174.10   0.30    6.50    --   95.80  82.00  60.00   87
 14  ω     12.00 105.00   0.30    6.50    --   95.80 -30.00 120.00  310
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0388614000
_diffrn_orient_matrix_UB_12      0.0877260000
_diffrn_orient_matrix_UB_13      -0.0234851000
_diffrn_orient_matrix_UB_21      0.0418495000
_diffrn_orient_matrix_UB_22      0.0346680000
_diffrn_orient_matrix_UB_23      0.0530820000
_diffrn_orient_matrix_UB_31      0.0826344000
_diffrn_orient_matrix_UB_32      -0.0588749000
_diffrn_orient_matrix_UB_33      -0.0036851000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4045
_reflns_number_total             5654
_reflns_odcompleteness_completeness 99.72
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         0.202
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.057
_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)+(0.0547P)²+8.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1618
_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. Others
 Sof(C4'A)=Sof(H4'A)=Sof(C3'A)=Sof(C2'A)=Sof(H2'A)=1-FVAR(1)
 Sof(C4')=Sof(H4')=Sof(C2')=Sof(H2')=Sof(C3')=FVAR(1)
 Fixed Sof: O009(0.5) O013(0.5) C018(0.5) H01A(0.5) H01B(0.5) H01C(0.5)
 O0(0.5) O1(0.5) C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
3.a Ternary CH refined with riding coordinates:
 C11'(H11'), C6'(H6'), C12(H12), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C12'(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7'(H7'), C00M(H00M), C9(H9), C8'(H8'), C4(H4), C8(H8), C7(H7),
 C4'(H4'), C2'(H2'), C4'A(H4'A), C2'A(H2'A)
3.d Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00C), C00Z(H00D,H00E,H00F), C018(H01A,H01B,H01C), C0(H0A,H0B,
 H0C), C0AA(H0AA,H0AB,H0AC), C1A(H1AA,H1AB,H1AC)
3.e Idealised tetrahedral OH refined as rotating group:
 O003(H003), O007(H007)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10' O 0.48874(12) 0.52800(11) 0.80484(7) 0.0498(5) Uani 1 1 d . . . . .
O002 O 0.64350(13) 0.70126(12) 0.70663(7) 0.0612(6) Uani 1 1 d . . . . .
O003 O 0.40493(14) 0.47336(14) 0.70954(7) 0.0649(6) Uani 1 1 d . . . . .
H003 H 0.4490 0.4863 0.7298 0.097 Uiso 1 1 calc GR . . . .
O11 O 0.57004(13) 0.48535(12) 0.69590(8) 0.0682(7) Uani 1 1 d . . . . .
O5' O 0.61665(12) 0.49873(18) 0.93076(7) 0.0662(6) Uani 1 1 d . . . . .
O006 O 0.63032(14) 0.80144(15) 0.53243(8) 0.0668(6) Uani 1 1 d . . . . .
O007 O 0.31027(14) 0.54651(16) 0.78471(9) 0.0743(7) Uani 1 1 d . . . . .
H007 H 0.3441 0.5285 0.7663 0.111 Uiso 1 1 calc GR . . . .
O5 O 0.64585(13) 0.47467(14) 0.57429(10) 0.0782(8) Uani 1 1 d . . . . .
O009 O 0.5594(5) 0.3119(5) 0.7894(3) 0.0547(16) Uani 0.5 1 d . . P A 1
C00A C 0.44731(17) 0.56354(15) 0.84230(10) 0.0446(6) Uani 1 1 d . . . . .
C11' C 0.58013(16) 0.49941(16) 0.82197(10) 0.0440(6) Uani 1 1 d . . . . .
H11' H 0.6080 0.4876 0.7925 0.053 Uiso 1 1 calc R . . . .
C00C C 0.49173(16) 0.59076(16) 0.88940(10) 0.0443(6) Uani 1 1 d . . . . .
C12' C 0.62672(17) 0.58096(16) 0.85267(9) 0.0440(6) Uani 1 1 d . . . . .
H12A H 0.6890 0.5691 0.8597 0.053 Uiso 1 1 calc R . . . .
H12B H 0.6163 0.6416 0.8346 0.053 Uiso 1 1 calc R . . . .
C2 C 0.63680(18) 0.75909(18) 0.62056(11) 0.0547(8) Uani 1 1 d . . . . .
H2 H 0.6354 0.8234 0.6303 0.066 Uiso 1 1 calc R . . . .
C6' C 0.58986(17) 0.5839(2) 0.90091(10) 0.0502(6) Uani 1 1 d . . . . .
H6' H 0.6127 0.6411 0.9202 0.060 Uiso 1 1 calc R . . . .
C1 C 0.64039(17) 0.68570(17) 0.65615(11) 0.0542(8) Uani 1 1 d . . . . .
C9' C 0.35659(18) 0.57353(17) 0.83072(12) 0.0554(8) Uani 1 1 d . . . . .
C00I C 0.58502(17) 0.40956(17) 0.85329(11) 0.0525(7) Uani 1 1 d . . . . .
C10 C 0.4282(2) 0.43128(17) 0.66700(11) 0.0580(8) Uani 1 1 d . . . . .
C7' C 0.44439(17) 0.62682(19) 0.92513(11) 0.0515(7) Uani 1 1 d . . . . .
H7' H 0.4734 0.6438 0.9571 0.062 Uiso 1 1 calc R . . . .
C3 C 0.63528(18) 0.7350(2) 0.57047(12) 0.0581(8) Uani 1 1 d . . . . .
C00M C 0.31145(18) 0.61210(18) 0.86576(12) 0.0578(8) Uani 1 1 d . . . . .
H00M H 0.2515 0.6212 0.8575 0.069 Uiso 1 1 calc R . . . .
C00N C 0.64362(18) 0.58776(18) 0.64244(12) 0.0606(8) Uani 1 1 d . . . . .
C00O C 0.51382(19) 0.43735(17) 0.65882(12) 0.0636(9) Uani 1 1 d . . . . .
C00P C 0.64137(17) 0.56761(19) 0.59140(13) 0.0635(9) Uani 1 1 d . . . . .
C00Q C 0.6527(2) 0.79918(18) 0.72409(11) 0.0612(8) Uani 1 1 d . . . . .
H00A H 0.6026 0.8358 0.7090 0.092 Uiso 1 1 calc GR . . . .
H00B H 0.7042 0.8269 0.7148 0.092 Uiso 1 1 calc GR . . . .
H00C H 0.6574 0.8004 0.7602 0.092 Uiso 1 1 calc GR . . . .
C9 C 0.3662(2) 0.38482(18) 0.63242(12) 0.0610(8) Uani 1 1 d . . . . .
H9 H 0.3092 0.3794 0.6382 0.073 Uiso 1 1 calc R . . . .
C00S C 0.60534(18) 0.4127(2) 0.90494(13) 0.0638(9) Uani 1 1 d . . . . .
C8' C 0.35484(18) 0.63748(18) 0.91331(12) 0.0547(7) Uani 1 1 d . . . . .
H8' H 0.3238 0.6616 0.9372 0.066 Uiso 1 1 calc R . . . .
C12 C 0.65371(19) 0.50907(19) 0.68129(13) 0.0695(10) Uani 1 1 d . . . . .
H12 H 0.6941 0.5308 0.7112 0.083 Uiso 1 1 calc R . . . .
C00V C 0.53829(19) 0.39621(19) 0.61682(14) 0.0702(10) Uani 1 1 d . . . . .
C4 C 0.63724(18) 0.6390(2) 0.55538(12) 0.0640(9) Uani 1 1 d . . . . .
H4 H 0.6358 0.6234 0.5216 0.077 Uiso 1 1 calc R . . . .
C8 C 0.38950(19) 0.3463(2) 0.58898(13) 0.0706(10) Uani 1 1 d . . . . .
H8 H 0.3475 0.3169 0.5650 0.085 Uiso 1 1 calc R . . . .
C7 C 0.4743(2) 0.3513(2) 0.58127(14) 0.0765(11) Uani 1 1 d . . . . .
H7 H 0.4894 0.3247 0.5522 0.092 Uiso 1 1 calc R . . . .
C00Z C 0.6292(2) 0.9013(2) 0.54636(11) 0.0691(9) Uani 1 1 d . . . . .
H00D H 0.6249 0.9407 0.5167 0.104 Uiso 1 1 calc GR . . . .
H00E H 0.6819 0.9167 0.5691 0.104 Uiso 1 1 calc GR . . . .
H00F H 0.5799 0.9133 0.5626 0.104 Uiso 1 1 calc GR . . . .
C1' C 0.5777(2) 0.3182(2) 0.8310(2) 0.0801(12) Uani 1 1 d . . . . .
C6 C 0.6325(2) 0.4001(2) 0.61036(16) 0.0822(12) Uani 1 1 d . . . . .
H6 H 0.6485 0.3375 0.5976 0.099 Uiso 1 1 calc R . . . .
C13 C 0.6905(2) 0.4193(2) 0.66058(16) 0.0865(13) Uani 1 1 d . . . . .
H13A H 0.6893 0.3652 0.6833 0.104 Uiso 1 1 calc R . . . .
H13B H 0.7503 0.4300 0.6560 0.104 Uiso 1 1 calc R . . . .
O013 O 0.6314(3) 0.1831(3) 0.95946(17) 0.0551(10) Uani 0.5 1 d . . P A 1
C4' C 0.6148(5) 0.3128(9) 0.9245(5) 0.045(2) Uani 0.49(2) 1 d . . P A 1
H4' H 0.6276 0.3052 0.9594 0.054 Uiso 0.49(2) 1 calc R . P A 1
C2' C 0.5869(6) 0.2299(5) 0.8433(6) 0.055(3) Uani 0.49(2) 1 d . . P A 1
H2' H 0.5819 0.1766 0.8219 0.066 Uiso 0.49(2) 1 calc R . P A 1
C3' C 0.6063(6) 0.2304(7) 0.8958(6) 0.049(3) Uani 0.49(2) 1 d . . P A 1
C018 C 0.5545(6) 0.2413(4) 0.7390(3) 0.082(3) Uani 0.5 1 d . . P A 1
H01A H 0.5393 0.2793 0.7089 0.124 Uiso 0.5 1 calc GR . P A 1
H01B H 0.5111 0.1922 0.7398 0.124 Uiso 0.5 1 calc GR . P A 1
H01C H 0.6102 0.2114 0.7392 0.124 Uiso 0.5 1 calc GR . P A 1
O0 O 0.6164(3) 0.1390(3) 0.91668(17) 0.0698(13) Uani 0.5 1 d . . P A 2
O1 O 0.5581(6) 0.3295(5) 0.7692(3) 0.064(2) Uani 0.5 1 d . . P A 2
C0 C 0.5616(5) 0.2196(4) 0.7662(3) 0.0650(19) Uani 0.5 1 d . . P A 2
H0A H 0.5553 0.2001 0.7316 0.097 Uiso 0.5 1 calc GR . P A 2
H0B H 0.5151 0.1925 0.7810 0.097 Uiso 0.5 1 calc GR . P A 2
H0C H 0.6165 0.1972 0.7843 0.097 Uiso 0.5 1 calc GR . P A 2
C0AA C 0.6260(5) 0.0852(5) 0.9419(3) 0.069(2) Uani 0.5 1 d . . P A 1
H0AA H 0.6681 0.0749 0.9202 0.104 Uiso 0.5 1 calc GR . P A 1
H0AB H 0.5686 0.0730 0.9235 0.104 Uiso 0.5 1 calc GR . P A 1
H0AC H 0.6377 0.0422 0.9702 0.104 Uiso 0.5 1 calc GR . P A 1
C1A C 0.6338(6) 0.1292(7) 0.9705(3) 0.084(3) Uani 0.5 1 d . . P A 2
H1AA H 0.6391 0.0620 0.9793 0.126 Uiso 0.5 1 calc GR . P A 2
H1AB H 0.5868 0.1572 0.9846 0.126 Uiso 0.5 1 calc GR . P A 2
H1AC H 0.6872 0.1619 0.9838 0.126 Uiso 0.5 1 calc GR . P A 2
C4'A C 0.6221(5) 0.3465(8) 0.9445(4) 0.046(2) Uani 0.51(2) 1 d . . P A 2
H4'A H 0.6354 0.3615 0.9787 0.055 Uiso 0.51(2) 1 calc R . P A 2
C3'A C 0.6155(4) 0.2538(8) 0.9237(6) 0.045(3) Uani 0.51(2) 1 d . . P A 2
C2'A C 0.5934(5) 0.2378(6) 0.8711(6) 0.044(3) Uani 0.51(2) 1 d . . P A 2
H2'A H 0.5881 0.1741 0.8600 0.053 Uiso 0.51(2) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10' C00A 1.376(3) . ?
O10' C11' 1.473(3) . ?
O002 C1 1.367(3) . ?
O002 C00Q 1.435(3) . ?
O003 C10 1.386(4) . ?
O11 C00O 1.380(3) . ?
O11 C12 1.461(4) . ?
O5' C6' 1.448(3) . ?
O5' C00S 1.375(4) . ?
O006 C3 1.368(4) . ?
O006 C00Z 1.434(3) . ?
O007 C9' 1.373(3) . ?
O5 C00P 1.373(3) . ?
O5 C6 1.457(5) . ?
O009 C1' 1.111(7) . ?
O009 C018 1.662(10) . ?
C00A C00C 1.387(3) . ?
C00A C9' 1.400(4) . ?
C11' C12' 1.510(3) . ?
C11' C00I 1.497(3) . ?
C00C C6' 1.509(4) . ?
C00C C7' 1.399(4) . ?
C12' C6' 1.506(4) . ?
C2 C1 1.391(4) . ?
C2 C3 1.384(4) . ?
C1 C00N 1.409(3) . ?
C9' C00M 1.376(4) . ?
C00I C00S 1.371(4) . ?
C00I C1' 1.396(4) . ?
C10 C00O 1.391(5) . ?
C10 C9 1.379(4) . ?
C7' C8' 1.384(4) . ?
C3 C4 1.392(4) . ?
C00M C8' 1.385(4) . ?
C00N C00P 1.395(5) . ?
C00N C12 1.499(4) . ?
C00O C00V 1.376(5) . ?
C00P C4 1.378(5) . ?
C9 C8 1.387(5) . ?
C00S C4' 1.479(10) . ?
C00S C4'A 1.395(7) . ?
C12 C13 1.514(4) . ?
C00V C7 1.403(4) . ?
C00V C6 1.507(5) . ?
C8 C7 1.373(5) . ?
C1' C2' 1.269(8) . ?
C1' O1 1.646(7) . ?
C1' C2'A 1.541(11) . ?
C6 C13 1.515(5) . ?
O013 C3' 1.812(16) . ?
O013 C0AA 1.434(8) . ?
C4' C3' 1.372(12) . ?
C2' C3' 1.393(11) . ?
O0 C1A 1.434(9) . ?
O0 C3'A 1.602(12) . ?
O1 C0 1.525(9) . ?
C4'A C3'A 1.397(10) . ?
C3'A C2'A 1.415(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A O10' C11' 114.57(18) . . ?
C1 O002 C00Q 117.3(2) . . ?
C00O O11 C12 113.5(3) . . ?
C00S O5' C6' 115.2(2) . . ?
C3 O006 C00Z 117.1(2) . . ?
C00P O5 C6 114.9(3) . . ?
C1' O009 C018 146.8(6) . . ?
O10' C00A C00C 122.8(2) . . ?
O10' C00A C9' 117.0(2) . . ?
C00C C00A C9' 120.2(3) . . ?
O10' C11' C12' 108.54(19) . . ?
O10' C11' C00I 110.7(2) . . ?
C00I C11' C12' 109.9(2) . . ?
C00A C00C C6' 120.0(3) . . ?
C00A C00C C7' 119.0(2) . . ?
C7' C00C C6' 121.0(2) . . ?
C6' C12' C11' 105.8(2) . . ?
C3 C2 C1 119.0(2) . . ?
O5' C6' C00C 110.5(2) . . ?
O5' C6' C12' 109.8(2) . . ?
C12' C6' C00C 110.3(2) . . ?
O002 C1 C2 124.0(2) . . ?
O002 C1 C00N 114.5(3) . . ?
C2 C1 C00N 121.5(3) . . ?
O007 C9' C00A 121.9(3) . . ?
O007 C9' C00M 118.1(3) . . ?
C00M C9' C00A 120.0(3) . . ?
C00S C00I C11' 121.6(2) . . ?
C00S C00I C1' 116.8(3) . . ?
C1' C00I C11' 121.3(3) . . ?
O003 C10 C00O 119.8(2) . . ?
C9 C10 O003 120.1(3) . . ?
C9 C10 C00O 120.0(3) . . ?
C8' C7' C00C 120.6(3) . . ?
O006 C3 C2 123.7(2) . . ?
O006 C3 C4 115.2(3) . . ?
C2 C3 C4 121.1(3) . . ?
C9' C00M C8' 120.3(3) . . ?
C1 C00N C12 121.5(3) . . ?
C00P C00N C1 117.0(3) . . ?
C00P C00N C12 121.5(2) . . ?
O11 C00O C10 114.9(3) . . ?
C00V C00O O11 124.2(3) . . ?
C00V C00O C10 120.8(2) . . ?
O5 C00P C00N 121.5(3) . . ?
O5 C00P C4 115.9(3) . . ?
C4 C00P C00N 122.5(2) . . ?
C10 C9 C8 119.6(3) . . ?
O5' C00S C4' 129.4(6) . . ?
O5' C00S C4'A 101.1(7) . . ?
C00I C00S O5' 121.8(2) . . ?
C00I C00S C4' 108.8(6) . . ?
C00I C00S C4'A 137.1(7) . . ?
C7' C8' C00M 119.9(3) . . ?
O11 C12 C00N 111.0(2) . . ?
O11 C12 C13 109.0(2) . . ?
C00N C12 C13 110.0(3) . . ?
C00O C00V C7 118.6(3) . . ?
C00O C00V C6 119.4(3) . . ?
C7 C00V C6 121.9(3) . . ?
C00P C4 C3 118.8(3) . . ?
C7 C8 C9 120.3(3) . . ?
C8 C7 C00V 120.6(3) . . ?
O009 C1' C00I 119.5(4) . . ?
O009 C1' C2' 100.6(9) . . ?
C00I C1' O1 109.6(4) . . ?
C00I C1' C2'A 111.3(7) . . ?
C2' C1' C00I 139.9(8) . . ?
C2'A C1' O1 139.0(6) . . ?
O5 C6 C00V 110.8(2) . . ?
O5 C6 C13 109.7(3) . . ?
C00V C6 C13 110.3(3) . . ?
C12 C13 C6 105.5(2) . . ?
C0AA O013 C3' 92.3(6) . . ?
C3' C4' C00S 125.7(7) . . ?
C1' C2' C3' 104.7(9) . . ?
C4' C3' O013 77.6(8) . . ?
C4' C3' C2' 124.0(9) . . ?
C2' C3' O013 158.5(9) . . ?
C1A O0 C3'A 88.8(7) . . ?
C0 O1 C1' 87.5(4) . . ?
C00S C4'A C3'A 107.9(7) . . ?
C4'A C3'A O0 163.4(8) . . ?
C4'A C3'A C2'A 122.2(6) . . ?
C2'A C3'A O0 74.4(8) . . ?
C3'A C2'A C1' 124.6(7) . . ?

_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 1.075
_oxdiff_exptl_absorpt_empirical_full_min 0.914
