# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_22050921
_database_code_depnum_ccdc_archive 'CCDC 2175801'
loop_
_audit_author_name
_audit_author_address
'Fei Zeng '
;Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H56 N4 O16, 2(C7 H8)'
_chemical_formula_sum            'C84 H72 N4 O16'
_chemical_formula_weight         1393.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.332(3)
_cell_length_b                   12.278(3)
_cell_length_c                   15.500(3)
_cell_angle_alpha                77.024(17)
_cell_angle_beta                 82.21(2)
_cell_angle_gamma                86.73(2)
_cell_volume                     1713.9(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0680
_cell_measurement_theta_min      1.8290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.1576
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15483
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.703
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.29 181.79   0.50   40.00    --   28.00  73.67 -25.71  359
  2  ω      2.29 182.29   0.50   40.00    --   28.00  73.67  64.29  360
  3  ω      2.29 182.29   0.50   40.00    --   28.00  73.67 154.29  360
  4  ω      2.29 182.29   0.50   40.00    --   28.00  73.67-115.71  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0349235000
_diffrn_orient_matrix_UB_12      -0.0526669000
_diffrn_orient_matrix_UB_13      0.0138633000
_diffrn_orient_matrix_UB_21      -0.0492361000
_diffrn_orient_matrix_UB_22      -0.0254814000
_diffrn_orient_matrix_UB_23      -0.0199600000
_diffrn_orient_matrix_UB_31      0.0473971000
_diffrn_orient_matrix_UB_32      0.0096939000
_diffrn_orient_matrix_UB_33      -0.0406251000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2102
_reflns_number_total             5994
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.2770
_refine_ls_R_factor_gt           0.1199
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1300P)²+0.3799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2695
_refine_ls_wR_factor_ref         0.3469
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AB-C0
 1.45 with sigma of 0.01
 C5-C1AA \\sim C5-C3AA \\sim C3AA-C3 \\sim C4-C3 \\sim C4-C1 \\sim C1AA-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C1 \\sim C4 \\sim C1AA \\sim C3 \\sim C3AA \\sim C5 \\sim C1 \\sim C4
\\sim C1AA \\sim C3 \\sim C3AA \\sim C1AB \\sim C5A \\sim C1A \\sim C3AB \\sim
C4A \\sim C3A: within 2A with sigma of 0.012 and sigma for terminal atoms of
0.03
4. Others
 Fixed Sof: C1(0.5) H1(0.5) C4(0.5) H4(0.5) C3(0.5) H3(0.5) C3AA(0.5)
 H3AA(0.5) C5(0.5) H5(0.5) C1AA(0.5) C5A(0.5) H5A(0.5) C1AB(0.5) C1A(0.5)
 H1A(0.5) C4A(0.5) H4A(0.5) C3A(0.5) H3A(0.5) C3AB(0.5) H3AB(0.5) C0(0.5)
 H0A(0.5) H0B(0.5) H0C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00C), C010(H01A,H01B), C016(H01F,H01G)
5.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00E(H00E), C00G(H00G), C00Y(H00Y), C00N(H00N), C00P(H00P),
 C00J(H00J), C00Q(H00Q), C00W(H00W), C00Z(H00Z), C1(H1), C4(H4), C3(H3),
 C3AA(H3AA), C5(H5), C5A(H5A), C1A(H1A), C4A(H4A), C3A(H3A), C3AB(H3AB)
5.c Fitted hexagon refined as free rotating group:
 C00H(C00L,C00Y,C00N,C00K,C00P), C00Q(C00U,C011,C00W,C012,C00Z), C1(C4,C3,C3AA,
 C5,C1AA), C5A(C1AB,C1A,C4A,C3A,C3AB)
5.d Idealised Me refined as rotating group:
 C015(H01C,H01D,H01E), C017(H01H,H01I,H01J), C018(H01K,H01L,H01M), C019(H01N,
 H01O,H01P), C0(H0A,H0B,H0C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 1.0389(7) -0.3211(5) -0.0580(4) 0.0898(17) Uani 1 1 d . . . . .
O002 O 0.3005(6) -0.1027(4) 0.1072(3) 0.0878(17) Uani 1 1 d . . . . .
O003 O 0.8916(6) -0.4420(5) 0.3030(4) 0.0998(19) Uani 1 1 d . . . . .
N004 N 0.4352(7) 0.1099(6) 0.2435(4) 0.0752(19) Uani 1 1 d . . . . .
O005 O 0.6294(7) 0.4010(5) 0.8294(4) 0.099(2) Uani 1 1 d . . . . .
O006 O 0.8939(8) 0.5782(5) 0.5746(4) 0.109(2) Uani 1 1 d . . . . .
O007 O 0.4398(7) -0.0080(5) 0.3785(4) 0.106(2) Uani 1 1 d . . . . .
O008 O 0.4547(7) 0.2660(5) 0.1313(4) 0.100(2) Uani 1 1 d . . . . .
N009 N 0.7867(8) 0.4970(6) 0.7147(5) 0.085(2) Uani 1 1 d . . . . .
O00A O 0.8831(7) -0.0751(5) 0.1035(4) 0.1013(19) Uani 1 1 d . . . . .
C00B C 0.5424(10) -0.1618(7) 0.0617(5) 0.072(2) Uani 1 1 d . . . . .
H00B H 0.508869 -0.211082 0.031873 0.087 Uiso 1 1 calc R . . . .
C00C C 0.4471(10) -0.0996(6) 0.1046(5) 0.065(2) Uani 1 1 d . . . . .
C00D C 0.6895(10) -0.1536(6) 0.0613(5) 0.071(2) Uani 1 1 d . . . . .
C00E C 1.0829(9) -0.4382(7) 0.0831(6) 0.074(2) Uani 1 1 d . . . . .
H00E H 1.163013 -0.472762 0.056689 0.089 Uiso 1 1 calc R . . . .
C00F C 0.4913(9) -0.0295(6) 0.1525(5) 0.065(2) Uani 1 1 d . . . . .
C00G C 0.6374(10) -0.0228(7) 0.1521(5) 0.073(2) Uani 1 1 d . . . . .
H00G H 0.670237 0.024265 0.184179 0.088 Uiso 1 1 calc R . . . .
C00H C 0.5017(6) 0.1805(3) 0.3537(3) 0.067(2) Uani 1 1 d . . . . .
C00L C 0.5130(5) 0.2641(5) 0.2762(3) 0.069(2) Uani 1 1 d G . . . .
C00Y C 0.5570(6) 0.3698(4) 0.2778(3) 0.079(2) Uani 1 1 d G . . . .
H00Y H 0.564565 0.425775 0.225939 0.095 Uiso 1 1 calc R . . . .
C00N C 0.5899(6) 0.3919(3) 0.3569(4) 0.080(2) Uani 1 1 d G . . . .
H00N H 0.619369 0.462620 0.358000 0.096 Uiso 1 1 calc R . . . .
C00K C 0.5786(6) 0.3083(5) 0.4344(3) 0.076(2) Uani 1 1 d G . . . .
C00P C 0.5345(6) 0.2026(4) 0.4328(3) 0.081(2) Uani 1 1 d G . . . .
H00P H 0.527024 0.146673 0.484633 0.098 Uiso 1 1 calc R . . . .
C00I C 0.8829(10) -0.3081(6) 0.0686(5) 0.069(2) Uani 1 1 d . . . . .
C00J C 0.8457(9) -0.3384(7) 0.1599(5) 0.077(2) Uani 1 1 d . . . . .
H00J H 0.764159 -0.305567 0.186467 0.093 Uiso 1 1 calc R . . . .
C00M C 0.7368(10) -0.0821(7) 0.1068(5) 0.078(2) Uani 1 1 d . . . . .
C00O C 1.0036(10) -0.3590(7) 0.0316(6) 0.075(2) Uani 1 1 d . . . . .
C00Q C 0.5435(6) 0.2989(5) 0.6783(3) 0.079(2) Uani 1 1 d . . . . .
H00Q H 0.490971 0.261982 0.731089 0.094 Uiso 1 1 calc R . . . .
C00U C 0.6424(6) 0.3786(5) 0.6801(3) 0.076(2) Uani 1 1 d G . . . .
C011 C 0.7210(5) 0.4337(4) 0.6013(4) 0.080(2) Uani 1 1 d G . . . .
C00W C 0.7007(6) 0.4091(4) 0.5206(3) 0.078(2) Uani 1 1 d G . . . .
H00W H 0.753234 0.445939 0.467780 0.093 Uiso 1 1 calc R . . . .
C012 C 0.6018(6) 0.3294(4) 0.5187(3) 0.070(2) Uani 1 1 d G . . . .
C00Z C 0.5233(5) 0.2742(4) 0.5976(4) 0.079(2) Uani 1 1 d G . . . .
H00Z H 0.457114 0.220909 0.596399 0.095 Uiso 1 1 calc R . . . .
C00R C 0.6786(11) 0.4206(8) 0.7536(7) 0.081(3) Uani 1 1 d . . . . .
C00S C 1.0439(11) -0.4676(6) 0.1754(6) 0.075(2) Uani 1 1 d . . . . .
C00T C 0.4564(9) 0.0827(7) 0.3313(6) 0.076(2) Uani 1 1 d . . . . .
C00V C 0.3789(9) 0.0349(6) 0.1971(5) 0.076(2) Uani 1 1 d . . . . .
H00A H 0.321698 0.078207 0.152858 0.091 Uiso 1 1 calc R . . . .
H00C H 0.314967 -0.016832 0.239562 0.091 Uiso 1 1 calc R . . . .
C00X C 0.9262(11) -0.4152(7) 0.2114(6) 0.077(2) Uani 1 1 d . . . . .
C010 C 0.7995(9) -0.2208(7) 0.0114(5) 0.089(3) Uani 1 1 d . . . . .
H01A H 0.749204 -0.256452 -0.025198 0.107 Uiso 1 1 calc R . . . .
H01B H 0.867150 -0.169543 -0.028438 0.107 Uiso 1 1 calc R . . . .
C013 C 0.8147(11) 0.5125(7) 0.6222(7) 0.084(3) Uani 1 1 d . . . . .
C014 C 0.4669(9) 0.2202(8) 0.2064(6) 0.081(2) Uani 1 1 d . . . . .
C015 C 0.2452(10) -0.1688(7) 0.0585(5) 0.099(3) Uani 1 1 d . . . . .
H01C H 0.285693 -0.147422 -0.003012 0.149 Uiso 1 1 calc GR . . . .
H01D H 0.141863 -0.158873 0.063202 0.149 Uiso 1 1 calc GR . . . .
H01E H 0.269792 -0.245887 0.081547 0.149 Uiso 1 1 calc GR . . . .
C016 C 0.8637(10) 0.5508(7) 0.7682(5) 0.089(3) Uani 1 1 d . . . . .
H01F H 0.794587 0.586525 0.806489 0.107 Uiso 1 1 calc R . . . .
H01G H 0.924178 0.608148 0.729354 0.107 Uiso 1 1 calc R . . . .
C017 C 1.1724(10) -0.3599(8) -0.0985(6) 0.099(3) Uani 1 1 d . . . . .
H01H H 1.186425 -0.324405 -0.160735 0.148 Uiso 1 1 calc GR . . . .
H01I H 1.170405 -0.439437 -0.091992 0.148 Uiso 1 1 calc GR . . . .
H01J H 1.250373 -0.342028 -0.069988 0.148 Uiso 1 1 calc GR . . . .
C018 C 0.8800(12) -0.3510(8) 0.3433(6) 0.122(4) Uani 1 1 d . . . . .
H01K H 0.962199 -0.304599 0.320953 0.183 Uiso 1 1 calc GR . . . .
H01L H 0.876768 -0.377046 0.406755 0.183 Uiso 1 1 calc GR . . . .
H01M H 0.793077 -0.308413 0.330133 0.183 Uiso 1 1 calc GR . . . .
C019 C 0.9356(10) -0.0123(9) 0.1568(7) 0.126(4) Uani 1 1 d . . . . .
H01N H 0.906112 0.064735 0.138371 0.189 Uiso 1 1 calc GR . . . .
H01O H 1.039374 -0.018445 0.150611 0.189 Uiso 1 1 calc GR . . . .
H01P H 0.897486 -0.039947 0.218114 0.189 Uiso 1 1 calc GR . . . .
C1 C 0.8226(19) -0.019(2) 0.412(2) 0.174(4) Uani 0.5 1 d D U P A 1
H1 H 0.729806 0.013057 0.414539 0.209 Uiso 0.5 1 calc R . P A 1
C4 C 0.843(2) -0.133(2) 0.4456(17) 0.174(5) Uani 0.5 1 d DG U P A 1
H4 H 0.763987 -0.176902 0.471047 0.209 Uiso 0.5 1 calc R . P A 1
C3 C 0.982(3) -0.1806(15) 0.4414(17) 0.179(5) Uani 0.5 1 d DG U P A 1
H3 H 0.995496 -0.256735 0.464068 0.215 Uiso 0.5 1 calc R . P A 1
C3AA C 1.100(2) -0.115(2) 0.4034(17) 0.167(5) Uani 0.5 1 d DG U P A 1
H3AA H 1.192825 -0.146610 0.400583 0.201 Uiso 0.5 1 calc R . P A 1
C5 C 1.080(2) -0.001(2) 0.3695(17) 0.180(5) Uani 0.5 1 d DG U P A 1
H5 H 1.158648 0.043350 0.344076 0.215 Uiso 0.5 1 calc R . P A 1
C1AA C 0.941(3) 0.0470(16) 0.374(2) 0.172(4) Uani 0.5 1 d DG U P A 1
C5A C 1.0824(18) -0.066(2) 0.4091(17) 0.177(4) Uani 0.5 1 d . U P B 2
H5A H 1.182939 -0.070198 0.403205 0.213 Uiso 0.5 1 calc R . P B 2
C1AB C 1.012(3) 0.0298(19) 0.3668(18) 0.175(4) Uani 0.5 1 d DG U P B 2
C1A C 0.861(3) 0.0361(18) 0.3755(19) 0.180(5) Uani 0.5 1 d G U P B 2
H1A H 0.814141 0.100191 0.347222 0.216 Uiso 0.5 1 calc R . P B 2
C4A C 0.7818(18) -0.054(2) 0.4267(19) 0.167(4) Uani 0.5 1 d G U P B 2
H4A H 0.681227 -0.049341 0.432531 0.200 Uiso 0.5 1 calc R . P B 2
C3A C 0.852(3) -0.1494(17) 0.4690(16) 0.174(5) Uani 0.5 1 d G U P B 2
H3A H 0.799166 -0.209303 0.503178 0.208 Uiso 0.5 1 calc R . P B 2
C3AB C 1.003(3) -0.1556(16) 0.4602(16) 0.175(5) Uani 0.5 1 d G U P B 2
H3AB H 1.050022 -0.219734 0.488516 0.210 Uiso 0.5 1 calc R . P B 2
C0 C 1.053(3) 0.1376(17) 0.3121(15) 0.156(11) Uani 0.5 1 d D . P B 2
H0A H 1.084073 0.183083 0.348736 0.235 Uiso 0.5 1 calc GR . P B 2
H0B H 0.972137 0.173621 0.284118 0.235 Uiso 0.5 1 calc GR . P B 2
H0C H 1.131330 0.127845 0.267052 0.235 Uiso 0.5 1 calc GR . P B 2
C2 C 0.916(4) 0.1639(19) 0.334(2) 0.186(14) Uani 0.5 1 d . . P A 1
H2A H 0.819591 0.174708 0.317457 0.279 Uiso 0.5 1 calc GR . P A 1
H2B H 0.984508 0.185833 0.281214 0.279 Uiso 0.5 1 calc GR . P A 1
H2C H 0.927325 0.208616 0.375584 0.279 Uiso 0.5 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00O 1.364(9) . ?
O001 C017 1.423(9) . ?
O002 C00C 1.365(8) . ?
O002 C015 1.387(8) . ?
O003 C00X 1.380(9) . ?
O003 C018 1.391(9) . ?
N004 C00T 1.365(9) . ?
N004 C00V 1.449(8) . ?
N004 C014 1.380(10) . ?
O005 C00R 1.178(9) . ?
O006 C013 1.181(10) . ?
O007 C00T 1.192(8) . ?
O008 C014 1.191(9) . ?
N009 C00R 1.397(10) . ?
N009 C013 1.393(10) . ?
N009 C016 1.449(9) . ?
O00A C00M 1.366(9) . ?
O00A C019 1.400(9) . ?
C00B C00C 1.345(10) . ?
C00B C00D 1.381(10) . ?
C00C C00F 1.369(9) . ?
C00D C00M 1.367(10) . ?
C00D C010 1.519(11) . ?
C00E C00O 1.364(10) . ?
C00E C00S 1.398(10) . ?
C00F C00G 1.369(10) . ?
C00F C00V 1.469(10) . ?
C00G C00M 1.364(10) . ?
C00H C00L 1.3900 . ?
C00H C00P 1.3900 . ?
C00H C00T 1.424(9) . ?
C00L C00Y 1.3900 . ?
C00L C014 1.435(9) . ?
C00Y C00N 1.3900 . ?
C00N C00K 1.3900 . ?
C00K C00P 1.3900 . ?
C00K C012 1.434(5) . ?
C00I C00J 1.381(10) . ?
C00I C00O 1.376(10) . ?
C00I C010 1.485(10) . ?
C00J C00X 1.355(10) . ?
C00Q C00U 1.3900 . ?
C00Q C00Z 1.3900 . ?
C00U C011 1.3900 . ?
C00U C00R 1.437(9) . ?
C011 C00W 1.3900 . ?
C011 C013 1.457(10) . ?
C00W C012 1.3900 . ?
C012 C00Z 1.3900 . ?
C00S C00X 1.359(11) . ?
C00S C016 1.501(10) 2_756 ?
C1 C4 1.3900 . ?
C1 C1AA 1.3900 . ?
C4 C3 1.3900 . ?
C3 C3AA 1.3900 . ?
C3AA C5 1.3900 . ?
C5 C1AA 1.3900 . ?
C1AA C2 1.45(3) . ?
C5A C1AB 1.3900 . ?
C5A C3AB 1.3900 . ?
C1AB C1A 1.3900 . ?
C1AB C0 1.445(10) . ?
C1A C4A 1.3900 . ?
C4A C3A 1.3900 . ?
C3A C3AB 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00O O001 C017 117.8(7) . . ?
C00C O002 C015 118.6(6) . . ?
C00X O003 C018 114.5(7) . . ?
C00T N004 C00V 124.5(7) . . ?
C00T N004 C014 110.9(7) . . ?
C014 N004 C00V 124.5(6) . . ?
C00R N009 C016 121.6(7) . . ?
C013 N009 C00R 113.8(7) . . ?
C013 N009 C016 124.6(8) . . ?
C00M O00A C019 118.5(7) . . ?
C00C C00B C00D 121.0(8) . . ?
O002 C00C C00F 114.4(8) . . ?
C00B C00C O002 124.1(7) . . ?
C00B C00C C00F 121.5(8) . . ?
C00B C00D C010 122.0(7) . . ?
C00M C00D C00B 118.7(8) . . ?
C00M C00D C010 119.3(8) . . ?
C00O C00E C00S 120.1(8) . . ?
C00C C00F C00G 116.9(8) . . ?
C00C C00F C00V 117.4(7) . . ?
C00G C00F C00V 125.7(7) . . ?
C00M C00G C00F 122.9(8) . . ?
C00L C00H C00P 120.0 . . ?
C00L C00H C00T 107.2(5) . . ?
C00P C00H C00T 132.8(5) . . ?
C00H C00L C014 108.2(6) . . ?
C00Y C00L C00H 120.0 . . ?
C00Y C00L C014 131.7(6) . . ?
C00L C00Y C00N 120.0 . . ?
C00K C00N C00Y 120.0 . . ?
C00N C00K C00P 120.0 . . ?
C00N C00K C012 121.9(4) . . ?
C00P C00K C012 118.0(4) . . ?
C00K C00P C00H 120.0 . . ?
C00J C00I C010 121.8(9) . . ?
C00O C00I C00J 117.8(8) . . ?
C00O C00I C010 120.3(8) . . ?
C00X C00J C00I 121.0(8) . . ?
O00A C00M C00D 116.8(9) . . ?
C00G C00M O00A 124.1(8) . . ?
C00G C00M C00D 119.0(8) . . ?
O001 C00O C00I 115.0(8) . . ?
C00E C00O O001 123.7(9) . . ?
C00E C00O C00I 121.3(8) . . ?
C00U C00Q C00Z 120.0 . . ?
C00Q C00U C011 120.0 . . ?
C00Q C00U C00R 130.3(6) . . ?
C011 C00U C00R 109.7(6) . . ?
C00U C011 C013 108.5(6) . . ?
C00W C011 C00U 120.0 . . ?
C00W C011 C013 131.5(6) . . ?
C011 C00W C012 120.0 . . ?
C00W C012 C00K 119.1(4) . . ?
C00W C012 C00Z 120.0 . . ?
C00Z C012 C00K 120.9(4) . . ?
C012 C00Z C00Q 120.0 . . ?
O005 C00R N009 125.6(8) . . ?
O005 C00R C00U 130.4(10) . . ?
N009 C00R C00U 104.0(8) . . ?
C00E C00S C016 119.5(9) . 2_756 ?
C00X C00S C00E 118.2(8) . . ?
C00X C00S C016 122.2(8) . 2_756 ?
N004 C00T C00H 107.6(7) . . ?
O007 C00T N004 124.6(8) . . ?
O007 C00T C00H 127.9(7) . . ?
N004 C00V C00F 113.8(6) . . ?
C00J C00X O003 120.7(9) . . ?
C00J C00X C00S 121.6(8) . . ?
C00S C00X O003 117.7(8) . . ?
C00I C010 C00D 115.2(7) . . ?
O006 C013 N009 125.9(8) . . ?
O006 C013 C011 130.2(9) . . ?
N009 C013 C011 103.9(8) . . ?
N004 C014 C00L 106.0(7) . . ?
O008 C014 N004 124.6(8) . . ?
O008 C014 C00L 129.4(9) . . ?
N009 C016 C00S 111.0(6) . 2_756 ?
C4 C1 C1AA 120.0 . . ?
C3 C4 C1 120.0 . . ?
C4 C3 C3AA 120.0 . . ?
C5 C3AA C3 120.0 . . ?
C3AA C5 C1AA 120.0 . . ?
C1 C1AA C2 119(2) . . ?
C5 C1AA C1 120.0 . . ?
C5 C1AA C2 121(2) . . ?
C1AB C5A C3AB 120.0 . . ?
C5A C1AB C1A 120.0 . . ?
C5A C1AB C0 136(2) . . ?
C1A C1AB C0 103(2) . . ?
C4A C1A C1AB 120.0 . . ?
C1A C4A C3A 120.0 . . ?
C3AB C3A C4A 120.0 . . ?
C3A C3AB C5A 120.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 44.9 5.6 ?

_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 2.626
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 2175802'
loop_
_audit_author_name
_audit_author_address
'Fei Zeng '
;Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H28 N2 O8, C H Cl3'
_chemical_formula_sum            'C36 H29 Cl3 N2 O8'
_chemical_formula_weight         723.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.344(6)
_cell_length_b                   12.709(8)
_cell_length_c                   15.488(9)
_cell_angle_alpha                77.638(6)
_cell_angle_beta                 80.102(6)
_cell_angle_gamma                87.490(6)
_cell_volume                     1769.8(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.96
_exptl_transmission_factor_min   0.88
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16687
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.607
_diffrn_reflns_theta_min         1.365
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3759
_reflns_number_total             7737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0871
_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)+(0.1518P)²+0.9605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.3003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C27(H27A,H27B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C20(H20), C32(H32), C12(H12), C11(H11), C15(H15), C9(H9), C29(H29),
 C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C25(H25A,H25B,
 H25C)
;
_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
O6 O 0.2928(3) 0.4012(3) 0.1076(2) 0.0655(9) Uani 1 1 d . . . . .
O7 O 1.0366(4) 0.1817(3) -0.0629(2) 0.0671(9) Uani 1 1 d . . . . .
O8 O 0.8863(4) 0.0670(3) 0.3051(2) 0.0716(9) Uani 1 1 d . . . . .
O1 O 0.6327(4) 0.8971(3) 0.8370(2) 0.0696(9) Uani 1 1 d . . . . .
O5 O 0.8818(3) 0.4261(3) 0.1123(2) 0.0735(10) Uani 1 1 d . . . . .
O4 O 0.4482(4) 0.4928(3) 0.3801(2) 0.0764(10) Uani 1 1 d . . . . .
O2 O 0.9064(4) 1.0711(3) 0.5758(2) 0.0732(10) Uani 1 1 d . . . . .
O3 O 0.4335(4) 0.7657(3) 0.1359(2) 0.0788(10) Uani 1 1 d . . . . .
N2 N 0.4250(4) 0.6117(3) 0.2479(2) 0.0552(9) Uani 1 1 d . . . . .
N1 N 0.7936(4) 0.9926(3) 0.7189(2) 0.0556(9) Uani 1 1 d . . . . .
C19 C 0.4834(4) 0.4729(3) 0.1563(3) 0.0463(9) Uani 1 1 d . . . . .
C28 C 0.8812(4) 0.1990(3) 0.0697(3) 0.0488(10) Uani 1 1 d . . . . .
C24 C 0.4407(4) 0.4035(3) 0.1071(3) 0.0477(9) Uani 1 1 d . . . . .
C22 C 0.6921(5) 0.3513(3) 0.0637(3) 0.0498(10) Uani 1 1 d . . . . .
C14 C 0.5070(4) 0.6831(3) 0.3547(3) 0.0502(10) Uani 1 1 d . . . . .
C13 C 0.5050(4) 0.7659(3) 0.2804(3) 0.0499(10) Uani 1 1 d . . . . .
C23 C 0.5438(4) 0.3432(3) 0.0614(3) 0.0488(10) Uani 1 1 d . . . . .
H23 H 0.513660 0.296974 0.029007 0.059 Uiso 1 1 calc R U . . .
C20 C 0.6309(5) 0.4797(3) 0.1592(3) 0.0501(10) Uani 1 1 d . . . . .
H20 H 0.661076 0.524731 0.192509 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7251(5) 0.9300(3) 0.6035(3) 0.0519(10) Uani 1 1 d . . . . .
C21 C 0.7336(4) 0.4203(3) 0.1133(3) 0.0513(10) Uani 1 1 d . . . . .
C32 C 1.0783(5) 0.0677(3) 0.0780(3) 0.0512(10) Uani 1 1 d . . . . .
H32 H 1.156274 0.033149 0.049384 0.061 Uiso 1 1 calc R U . . .
C33 C 1.0012(5) 0.1474(3) 0.0279(3) 0.0502(10) Uani 1 1 d . . . . .
C31 C 1.0386(5) 0.0392(3) 0.1724(3) 0.0525(10) Uani 1 1 d . . . . .
C10 C 0.5794(4) 0.8060(3) 0.4356(3) 0.0505(10) Uani 1 1 d . . . . .
C18 C 0.3682(5) 0.5375(4) 0.2023(3) 0.0558(11) Uani 1 1 d . . . . .
H18A H 0.313604 0.578333 0.158207 0.067 Uiso 1 1 calc R U . . .
H18B H 0.301469 0.488424 0.245778 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5452(5) 0.8685(3) 0.2800(3) 0.0537(10) Uani 1 1 d . . . . .
H12 H 0.547840 0.923239 0.229155 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6074(5) 0.8311(3) 0.5208(3) 0.0522(10) Uani 1 1 d . . . . .
C27 C 0.8022(5) 0.2876(4) 0.0129(3) 0.0560(11) Uani 1 1 d . . . . .
H27A H 0.874007 0.337078 -0.025720 0.067 Uiso 1 1 calc R U . . .
H27B H 0.753584 0.255292 -0.025408 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5821(5) 0.8878(3) 0.3591(3) 0.0553(11) Uani 1 1 d . . . . .
H11 H 0.609142 0.956822 0.360658 0.066 Uiso 1 1 calc R U . . .
C2 C 0.6822(5) 0.9178(3) 0.7580(3) 0.0535(10) Uani 1 1 d . . . . .
C17 C 0.4583(5) 0.5826(4) 0.3343(3) 0.0566(11) Uani 1 1 d . . . . .
C5 C 0.6431(5) 0.8752(3) 0.6834(3) 0.0532(10) Uani 1 1 d . . . . .
C16 C 0.4525(5) 0.7212(4) 0.2099(3) 0.0548(10) Uani 1 1 d . . . . .
C15 C 0.5448(5) 0.7007(4) 0.4323(3) 0.0555(11) Uani 1 1 d . . . . .
H15 H 0.547403 0.644280 0.481455 0.067 Uiso 1 1 calc R U . . .
C30 C 0.9219(5) 0.0918(4) 0.2127(3) 0.0553(11) Uani 1 1 d . . . . .
C9 C 0.7072(5) 0.9095(3) 0.5216(3) 0.0533(10) Uani 1 1 d . . . . .
H9 H 0.760391 0.947082 0.468463 0.064 Uiso 1 1 calc R U . . .
C29 C 0.8433(5) 0.1690(4) 0.1605(3) 0.0558(11) Uani 1 1 d . . . . .
H29 H 0.762443 0.201120 0.188784 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5473(5) 0.7968(4) 0.6839(3) 0.0567(11) Uani 1 1 d . . . . .
H6 H 0.495797 0.758874 0.737528 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8210(5) 1.0078(4) 0.6255(3) 0.0584(11) Uani 1 1 d . . . . .
C7 C 0.5288(5) 0.7751(4) 0.6023(3) 0.0597(11) Uani 1 1 d . . . . .
H7 H 0.463099 0.722513 0.601528 0.072 Uiso 1 1 calc R U . . .
C1 C 0.8738(6) 1.0431(3) 0.7731(3) 0.0613(12) Uani 1 1 d . . . . .
H1A H 0.805659 1.078166 0.812901 0.074 Uiso 1 1 calc R U . . .
H1B H 0.938054 1.097682 0.733940 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2406(5) 0.3362(4) 0.0561(3) 0.0670(13) Uani 1 1 d . . . . .
H26A H 0.273998 0.364466 -0.006490 0.101 Uiso 1 1 calc R U . . .
H26B H 0.136359 0.336227 0.067648 0.101 Uiso 1 1 calc R U . . .
H26C H 0.276228 0.263846 0.072110 0.101 Uiso 1 1 calc R U . . .
C35 C 1.1724(6) 0.1479(5) -0.1064(4) 0.0803(15) Uani 1 1 d . . . . .
H35A H 1.189547 0.185621 -0.167944 0.120 Uiso 1 1 calc R U . . .
H35B H 1.170302 0.071819 -0.103788 0.120 Uiso 1 1 calc R U . . .
H35C H 1.248828 0.163542 -0.076941 0.120 Uiso 1 1 calc R U . . .
C34 C 0.8783(8) 0.1544(5) 0.3472(4) 0.0901(18) Uani 1 1 d . . . . .
H34A H 0.966898 0.194523 0.328067 0.135 Uiso 1 1 calc R U . . .
H34B H 0.864249 0.128613 0.410998 0.135 Uiso 1 1 calc R U . . .
H34C H 0.798136 0.200124 0.331479 0.135 Uiso 1 1 calc R U . . .
C25 C 0.9295(6) 0.4890(6) 0.1669(5) 0.098(2) Uani 1 1 d . . . . .
H25A H 0.902350 0.562938 0.147479 0.148 Uiso 1 1 calc R U . . .
H25B H 1.033211 0.483363 0.162035 0.148 Uiso 1 1 calc R U . . .
H25C H 0.885204 0.463445 0.228131 0.148 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8767(3) 0.6316(2) 0.5546(3) 0.2135(18) Uani 1 1 d . . . . .
Cl2 Cl 1.1821(3) 0.6371(4) 0.5167(4) 0.272(3) Uani 1 1 d . . . . .
Cl3 Cl 1.0200(9) 0.6627(3) 0.3740(4) 0.323(4) Uani 1 1 d . . . . .
C36 C 1.0175(14) 0.6869(7) 0.4799(10) 0.204(7) Uani 1 1 d . . . . .
H36 H 1.013285 0.764926 0.475775 0.245 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
O6 C24 1.382(5) . ?
O6 C26 1.417(5) . ?
O7 C33 1.366(5) . ?
O7 C35 1.425(6) . ?
O8 C30 1.382(5) . ?
O8 C34 1.396(6) . ?
O1 C2 1.207(5) . ?
O5 C21 1.387(5) . ?
O5 C25 1.415(6) . ?
O4 C17 1.206(5) . ?
O2 C3 1.207(5) . ?
O3 C16 1.203(5) . ?
N2 C18 1.460(5) . ?
N2 C17 1.394(6) . ?
N2 C16 1.406(6) . ?
N1 C2 1.406(6) . ?
N1 C3 1.398(6) . ?
N1 C1 1.472(5) . ?
C19 C24 1.393(5) . ?
C19 C20 1.393(6) . ?
C19 C18 1.500(6) . ?
C28 C33 1.405(6) . ?
C28 C27 1.520(6) . ?
C28 C29 1.364(6) . ?
C24 C23 1.396(6) . ?
C22 C23 1.401(6) . ?
C22 C21 1.389(6) . ?
C22 C27 1.502(6) . ?
C14 C13 1.385(6) . ?
C14 C17 1.487(6) . ?
C14 C15 1.374(6) . ?
C13 C12 1.372(6) . ?
C13 C16 1.494(6) . ?
C23 H23 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.388(6) . ?
C4 C5 1.399(6) . ?
C4 C9 1.387(6) . ?
C4 C3 1.490(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(6) . ?
C32 C31 1.416(6) . ?
C31 C30 1.380(6) . ?
C31 C1 1.504(6) 2_766 ?
C10 C8 1.489(6) . ?
C10 C11 1.396(6) . ?
C10 C15 1.404(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C11 1.399(6) . ?
C8 C9 1.398(6) . ?
C8 C7 1.408(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C11 H11 0.9300 . ?
C2 C5 1.481(6) . ?
C5 C6 1.366(6) . ?
C15 H15 0.9300 . ?
C30 C29 1.399(6) . ?
C9 H9 0.9300 . ?
C29 H29 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.390(6) . ?
C7 H7 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
Cl1 C36 1.665(10) . ?
Cl2 C36 1.775(16) . ?
Cl3 C36 1.728(15) . ?
C36 H36 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 O6 C26 118.5(3) . . ?
C33 O7 C35 118.2(4) . . ?
C30 O8 C34 115.6(4) . . ?
C21 O5 C25 118.1(4) . . ?
C17 N2 C18 124.1(4) . . ?
C17 N2 C16 112.1(3) . . ?
C16 N2 C18 123.9(4) . . ?
C2 N1 C1 122.2(4) . . ?
C3 N1 C2 112.1(3) . . ?
C3 N1 C1 125.6(4) . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 C18 118.2(3) . . ?
C20 C19 C18 123.5(3) . . ?
C33 C28 C27 119.2(4) . . ?
C29 C28 C33 118.0(4) . . ?
C29 C28 C27 122.8(4) . . ?
O6 C24 C19 114.9(3) . . ?
O6 C24 C23 124.6(3) . . ?
C19 C24 C23 120.5(4) . . ?
C23 C22 C27 120.4(4) . . ?
C21 C22 C23 118.2(4) . . ?
C21 C22 C27 121.4(4) . . ?
C13 C14 C17 108.6(4) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 C17 129.8(4) . . ?
C14 C13 C16 108.1(4) . . ?
C12 C13 C14 121.5(4) . . ?
C12 C13 C16 130.5(4) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C5 C4 C3 108.5(4) . . ?
C9 C4 C5 120.8(4) . . ?
C9 C4 C3 130.7(4) . . ?
O5 C21 C22 115.7(4) . . ?
O5 C21 C20 123.4(4) . . ?
C20 C21 C22 120.9(4) . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.3(4) . . ?
C31 C32 H32 119.9 . . ?
O7 C33 C28 115.8(4) . . ?
O7 C33 C32 123.4(4) . . ?
C32 C33 C28 120.7(4) . . ?
C32 C31 C1 120.2(4) . 2_766 ?
C30 C31 C32 118.3(4) . . ?
C30 C31 C1 121.4(4) . 2_766 ?
C11 C10 C8 120.3(4) . . ?
C11 C10 C15 119.3(4) . . ?
C15 C10 C8 120.3(4) . . ?
N2 C18 C19 113.8(3) . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C13 C12 H12 121.3 . . ?
C13 C12 C11 117.5(4) . . ?
C11 C12 H12 121.3 . . ?
C9 C8 C10 121.8(4) . . ?
C9 C8 C7 119.6(4) . . ?
C7 C8 C10 118.6(4) . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C22 C27 C28 115.8(3) . . ?
C22 C27 H27A 108.3 . . ?
C22 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
O1 C2 N1 124.2(4) . . ?
O1 C2 C5 129.9(4) . . ?
N1 C2 C5 105.9(4) . . ?
O4 C17 N2 124.9(4) . . ?
O4 C17 C14 129.3(4) . . ?
N2 C17 C14 105.8(4) . . ?
C4 C5 C2 107.9(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 C2 130.7(4) . . ?
O3 C16 N2 124.9(4) . . ?
O3 C16 C13 129.6(4) . . ?
N2 C16 C13 105.5(4) . . ?
C14 C15 C10 118.3(4) . . ?
C14 C15 H15 120.8 . . ?
C10 C15 H15 120.8 . . ?
O8 C30 C29 121.3(4) . . ?
C31 C30 O8 118.5(4) . . ?
C31 C30 C29 120.3(4) . . ?
C4 C9 C8 118.5(4) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
O2 C3 N1 125.3(4) . . ?
O2 C3 C4 129.3(4) . . ?
N1 C3 C4 105.4(4) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
N1 C1 C31 111.0(3) . 2_766 ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C31 C1 H1A 109.4 2_766 . ?
C31 C1 H1B 109.4 2_766 . ?
H1A C1 H1B 108.0 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C34 H34A 109.5 . . ?
O8 C34 H34B 109.5 . . ?
O8 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cl1 C36 Cl2 109.7(8) . . ?
Cl1 C36 Cl3 113.6(8) . . ?
Cl1 C36 H36 108.3 . . ?
Cl2 C36 H36 108.3 . . ?
Cl3 C36 Cl2 108.5(6) . . ?
Cl3 C36 H36 108.3 . . ?

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
O6 C24 C23 C22 179.3(4) . . . . ?
O8 C30 C29 C28 176.4(4) . . . . ?
O1 C2 C5 C4 175.9(5) . . . . ?
O1 C2 C5 C6 -4.5(8) . . . . ?
N1 C2 C5 C4 -3.5(4) . . . . ?
N1 C2 C5 C6 176.2(5) . . . . ?
C19 C24 C23 C22 -0.2(6) . . . . ?
C19 C20 C21 O5 178.5(4) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
C24 C19 C20 C21 1.0(6) . . . . ?
C24 C19 C18 N2 -176.9(4) . . . . ?
C14 C13 C12 C11 -2.9(6) . . . . ?
C14 C13 C16 O3 179.3(5) . . . . ?
C14 C13 C16 N2 0.3(5) . . . . ?
C13 C14 C17 O4 178.1(5) . . . . ?
C13 C14 C17 N2 -1.7(5) . . . . ?
C13 C14 C15 C10 1.1(6) . . . . ?
C13 C12 C11 C10 0.4(6) . . . . ?
C23 C22 C21 O5 -179.3(4) . . . . ?
C23 C22 C21 C20 0.0(6) . . . . ?
C23 C22 C27 C28 -112.3(4) . . . . ?
C20 C19 C24 O6 179.9(3) . . . . ?
C20 C19 C24 C23 -0.5(6) . . . . ?
C20 C19 C18 N2 2.3(6) . . . . ?
C4 C5 C6 C7 -2.4(7) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C21 C22 C27 C28 68.4(5) . . . . ?
C32 C31 C30 O8 -177.6(4) . . . . ?
C32 C31 C30 C29 1.8(6) . . . . ?
C33 C28 C27 C22 -170.0(4) . . . . ?
C33 C28 C29 C30 1.9(6) . . . . ?
C33 C32 C31 C30 0.3(6) . . . . ?
C33 C32 C31 C1 -177.1(4) . . . 2_766 ?
C31 C32 C33 O7 177.6(4) . . . . ?
C31 C32 C33 C28 -1.3(6) . . . . ?
C31 C30 C29 C28 -2.9(7) . . . . ?
C10 C8 C9 C4 178.6(4) . . . . ?
C10 C8 C7 C6 -178.3(4) . . . . ?
C18 N2 C17 O4 2.2(7) . . . . ?
C18 N2 C17 C14 -178.0(4) . . . . ?
C18 N2 C16 O3 -0.5(7) . . . . ?
C18 N2 C16 C13 178.5(4) . . . . ?
C18 C19 C24 O6 -0.9(5) . . . . ?
C18 C19 C24 C23 178.7(4) . . . . ?
C18 C19 C20 C21 -178.1(4) . . . . ?
C12 C13 C16 O3 0.1(8) . . . . ?
C12 C13 C16 N2 -178.9(4) . . . . ?
C8 C10 C11 C12 -174.9(4) . . . . ?
C8 C10 C15 C14 174.2(4) . . . . ?
C27 C28 C33 O7 -0.6(5) . . . . ?
C27 C28 C33 C32 178.4(4) . . . . ?
C27 C28 C29 C30 -176.2(4) . . . . ?
C27 C22 C23 C24 -178.8(4) . . . . ?
C27 C22 C21 O5 0.0(6) . . . . ?
C27 C22 C21 C20 179.3(4) . . . . ?
C11 C10 C8 C9 -35.4(6) . . . . ?
C11 C10 C8 C7 143.4(4) . . . . ?
C11 C10 C15 C14 -3.5(6) . . . . ?
C2 N1 C3 O2 176.4(5) . . . . ?
C2 N1 C3 C4 -4.1(5) . . . . ?
C2 N1 C1 C31 65.3(5) . . . 2_766 ?
C2 C5 C6 C7 178.0(4) . . . . ?
C17 N2 C18 C19 -84.2(5) . . . . ?
C17 N2 C16 O3 179.5(5) . . . . ?
C17 N2 C16 C13 -1.5(5) . . . . ?
C17 C14 C13 C12 -179.9(4) . . . . ?
C17 C14 C13 C16 0.8(5) . . . . ?
C17 C14 C15 C10 -176.4(4) . . . . ?
C5 C4 C9 C8 -1.3(6) . . . . ?
C5 C4 C3 O2 -178.8(5) . . . . ?
C5 C4 C3 N1 1.7(5) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C16 N2 C18 C19 95.8(5) . . . . ?
C16 N2 C17 O4 -177.8(5) . . . . ?
C16 N2 C17 C14 2.0(5) . . . . ?
C16 C13 C12 C11 176.2(4) . . . . ?
C15 C14 C13 C12 2.1(7) . . . . ?
C15 C14 C13 C16 -177.1(4) . . . . ?
C15 C14 C17 O4 -4.2(8) . . . . ?
C15 C14 C17 N2 176.1(4) . . . . ?
C15 C10 C8 C9 146.9(4) . . . . ?
C15 C10 C8 C7 -34.2(6) . . . . ?
C15 C10 C11 C12 2.7(6) . . . . ?
C9 C4 C5 C2 -177.6(4) . . . . ?
C9 C4 C5 C6 2.7(6) . . . . ?
C9 C4 C3 O2 -0.3(8) . . . . ?
C9 C4 C3 N1 -179.8(4) . . . . ?
C9 C8 C7 C6 0.6(7) . . . . ?
C29 C28 C33 O7 -178.7(4) . . . . ?
C29 C28 C33 C32 0.3(6) . . . . ?
C29 C28 C27 C22 8.0(6) . . . . ?
C3 N1 C2 O1 -174.7(4) . . . . ?
C3 N1 C2 C5 4.7(5) . . . . ?
C3 N1 C1 C31 -111.6(5) . . . 2_766 ?
C3 C4 C5 C2 1.1(5) . . . . ?
C3 C4 C5 C6 -178.6(4) . . . . ?
C3 C4 C9 C8 -179.7(4) . . . . ?
C7 C8 C9 C4 -0.3(6) . . . . ?
C1 N1 C2 O1 8.0(6) . . . . ?
C1 N1 C2 C5 -172.6(4) . . . . ?
C1 N1 C3 O2 -6.4(7) . . . . ?
C1 N1 C3 C4 173.1(4) . . . . ?
C1 C31 C30 O8 -0.2(6) 2_766 . . . ?
C1 C31 C30 C29 179.2(4) 2_766 . . . ?
C26 O6 C24 C19 177.4(4) . . . . ?
C26 O6 C24 C23 -2.2(6) . . . . ?
C35 O7 C33 C28 168.0(4) . . . . ?
C35 O7 C33 C32 -10.9(6) . . . . ?
C34 O8 C30 C31 125.6(5) . . . . ?
C34 O8 C30 C29 -53.7(6) . . . . ?
C25 O5 C21 C22 -175.4(5) . . . . ?
C25 O5 C21 C20 5.3(7) . . . . ?

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 2175803'
loop_
_audit_author_name
_audit_author_address
'Fei Zeng '
;Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_audit_creation_date             2022-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H56 N4 O16, 2(C3.6 H4), 2(C2.4 H3)'
_chemical_formula_sum            'C82 H70 N4 O16'
_chemical_formula_weight         1367.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.468(7)
_cell_length_b                   13.913(10)
_cell_length_c                   16.060(12)
_cell_angle_alpha                96.956(10)
_cell_angle_beta                 95.231(10)
_cell_angle_gamma                94.568(9)
_cell_volume                     2083(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             718
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22184
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.495
_diffrn_reflns_theta_min         1.481
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4432
_reflns_number_total             8537
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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    ?
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8537
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C7 \\sim C8 \\sim C9 \\sim C11 \\sim C10 \\sim C3 \\sim C2 \\sim C17
\\sim C15 \\sim C4 \\sim C16: within 2A with sigma of 2 and sigma for terminal
atoms of 4
C3 \\sim C2 \\sim C17 \\sim C15 \\sim C4 \\sim C16: within 2A with sigma of
0.015 and sigma for terminal atoms of 0.03
C1 \\sim C7 \\sim C8 \\sim C9 \\sim C11 \\sim C10: within 2A with sigma of
0.015 and sigma for terminal atoms of 0.03
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C16) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: C2(0.6) H2(0.5) C17(0.6) C15(0.6) H15(0.5) C16(0.6) C4(0.6)
 H4(0.5) C3(0.6) H3(0.5) C7(0.4) H7(0.5) C8(0.4) H8(0.5) C9(0.4) H9(0.5)
 C10(0.4) H10(0.5) C11(0.4) H11(0.5) C1(0.4) H1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C014(H01C,H01D), C015(H01E,H01F)
4.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013), C2(H2), C17(H17), C15(H15),
 C16(H16), C4(H4), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C1(H1)
4.c Fitted hexagon refined as free rotating group:
 C2(C17,C15,C16,C4,C3), C7(C8,C9,C10,C11,C1)
4.d Idealised Me refined as rotating group:
 C017(H01G,H01H,H01I), C018(H01J,H01K,H01L), C019(H01M,H01N,H01O), C01D(H01P,
 H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.4866(2) 0.72516(15) 1.05761(12) 0.0743(6) Uani 1 1 d . . . . .
O002 O 1.21380(19) 1.09093(14) 0.10767(13) 0.0732(6) Uani 1 1 d . . . . .
O003 O 0.9513(2) 0.77354(14) 0.14781(13) 0.0754(6) Uani 1 1 d . . . . .
O004 O 0.7828(2) 0.63665(15) 0.83791(12) 0.0754(6) Uani 1 1 d . . . . .
O005 O 0.4715(2) 0.50744(16) 0.61333(13) 0.0812(6) Uani 1 1 d . . . . .
O006 O 0.6310(2) 1.06668(15) 0.09518(15) 0.0808(6) Uani 1 1 d . . . . .
O007 O 1.0623(3) 1.00245(15) 0.37481(13) 0.0856(7) Uani 1 1 d . . . . .
N008 N 1.0241(2) 0.90219(15) 0.24934(14) 0.0583(6) Uani 1 1 d . . . . .
N009 N 0.6031(2) 0.56310(15) 0.73950(13) 0.0570(5) Uani 1 1 d . . . . .
O00A O 0.2615(2) 0.56288(16) 0.74136(13) 0.0854(6) Uani 1 1 d . . . . .
C00B C 0.4355(3) 0.68553(18) 0.97805(16) 0.0534(6) Uani 1 1 d . . . . .
C00C C 0.3130(3) 0.72080(17) 0.94464(16) 0.0536(6) Uani 1 1 d . . . . .
C00D C 0.8325(3) 0.73732(18) 0.44983(16) 0.0549(6) Uani 1 1 d . . . . .
C00E C 0.4445(3) 0.57788(18) 0.85059(16) 0.0544(6) Uani 1 1 d . . . . .
C00F C 0.6759(3) 0.62480(18) 0.62371(16) 0.0547(6) Uani 1 1 d . . . . .
C00G C 1.0050(3) 1.02412(17) 0.14974(15) 0.0522(6) Uani 1 1 d . . . . .
C00H C 0.8042(3) 0.71469(18) 0.53431(16) 0.0558(6) Uani 1 1 d . . . . .
C00I C 0.5007(3) 0.61578(19) 0.93075(17) 0.0567(6) Uani 1 1 d . . . . .
H00I H 0.584308 0.594019 0.953586 0.068 Uiso 1 1 calc R . . . .
C00J C 0.7670(3) 0.66725(18) 0.69275(16) 0.0555(6) Uani 1 1 d . . . . .
C00K C 1.0697(3) 1.08931(18) 0.10347(16) 0.0544(6) Uani 1 1 d . . . . .
C00L C 0.7252(3) 0.62491(19) 0.76712(18) 0.0585(7) Uani 1 1 d . . . . .
C00M C 0.8414(3) 1.13884(17) 0.05573(16) 0.0531(6) Uani 1 1 d . . . . .
C00N C 0.9024(3) 0.77304(18) 0.29294(16) 0.0551(6) Uani 1 1 d . . . . .
C00O C 0.5698(3) 0.55735(19) 0.65281(17) 0.0601(7) Uani 1 1 d . . . . .
C00P C 0.9577(3) 0.81118(19) 0.22015(18) 0.0590(7) Uani 1 1 d . . . . .
C00Q C 0.7776(3) 1.07247(18) 0.10100(17) 0.0566(6) Uani 1 1 d . . . . .
C00R C 0.8310(3) 0.68510(18) 0.30071(17) 0.0597(7) Uani 1 1 d . . . . .
H00R H 0.806442 0.638144 0.254187 0.072 Uiso 1 1 calc R . . . .
C00S C 0.9368(3) 0.84210(18) 0.36214(17) 0.0571(7) Uani 1 1 d . . . . .
C00T C 0.9877(3) 1.14578(18) 0.05727(16) 0.0562(6) Uani 1 1 d . . . . .
H00T H 1.032159 1.189595 0.026428 0.067 Uiso 1 1 calc R . . . .
C00U C 1.0144(3) 0.9267(2) 0.33422(18) 0.0619(7) Uani 1 1 d . . . . .
C00V C 0.6919(3) 0.64748(19) 0.54462(17) 0.0595(7) Uani 1 1 d . . . . .
H00V H 0.629496 0.618783 0.498675 0.071 Uiso 1 1 calc R . . . .
C00W C 0.8586(3) 1.01667(18) 0.14773(17) 0.0589(7) Uani 1 1 d . . . . .
H00W H 0.813931 0.972997 0.178625 0.071 Uiso 1 1 calc R . . . .
C00X C 0.2534(3) 0.67850(19) 0.86584(17) 0.0609(7) Uani 1 1 d . . . . .
H00X H 0.167977 0.698522 0.843710 0.073 Uiso 1 1 calc R . . . .
C00Y C 0.3160(3) 0.60815(19) 0.81938(16) 0.0592(7) Uani 1 1 d . . . . .
C00Z C 0.9029(3) 0.82769(19) 0.44023(17) 0.0619(7) Uani 1 1 d . . . . .
H00Z H 0.925410 0.875975 0.485949 0.074 Uiso 1 1 calc R . . . .
C010 C 0.5236(3) 0.51063(19) 0.79632(17) 0.0606(7) Uani 1 1 d . . . . .
H01A H 0.588993 0.478944 0.831720 0.073 Uiso 1 1 calc R . . . .
H01B H 0.456752 0.460725 0.763515 0.073 Uiso 1 1 calc R . . . .
C011 C 0.7973(3) 0.66899(19) 0.37935(17) 0.0618(7) Uani 1 1 d . . . . .
H011 H 0.748906 0.609874 0.385615 0.074 Uiso 1 1 calc R . . . .
C012 C 0.8743(3) 0.73644(19) 0.68461(18) 0.0613(7) Uani 1 1 d . . . . .
H012 H 0.933039 0.767304 0.731349 0.074 Uiso 1 1 calc R . . . .
C013 C 0.8921(3) 0.75865(19) 0.60505(17) 0.0607(7) Uani 1 1 d . . . . .
H013 H 0.965479 0.804674 0.598177 0.073 Uiso 1 1 calc R . . . .
C014 C 1.0993(3) 0.9633(2) 0.19774(18) 0.0627(7) Uani 1 1 d . . . . .
H01C H 1.146807 0.922380 0.157919 0.075 Uiso 1 1 calc R . . . .
H01D H 1.172052 1.006052 0.233688 0.075 Uiso 1 1 calc R . . . .
C015 C 0.7531(3) 1.2000(2) 0.00491(17) 0.0632(7) Uani 1 1 d . . . . .
H01E H 0.812594 1.229366 -0.033015 0.076 Uiso 1 1 calc R . . . .
H01F H 0.677715 1.157899 -0.029455 0.076 Uiso 1 1 calc R . . . .
C017 C 1.2846(3) 1.1514(2) 0.0575(2) 0.0759(8) Uani 1 1 d . . . . .
H01G H 1.246235 1.134833 -0.000324 0.114 Uiso 1 1 calc GR . . . .
H01H H 1.384420 1.142449 0.062683 0.114 Uiso 1 1 calc GR . . . .
H01I H 1.271628 1.218017 0.075985 0.114 Uiso 1 1 calc GR . . . .
C018 C 0.6094(3) 0.6919(2) 1.09554(19) 0.0799(9) Uani 1 1 d . . . . .
H01J H 0.688116 0.705565 1.063784 0.120 Uiso 1 1 calc GR . . . .
H01K H 0.594202 0.623085 1.096721 0.120 Uiso 1 1 calc GR . . . .
H01L H 0.630082 0.724375 1.152106 0.120 Uiso 1 1 calc GR . . . .
C019 C 0.5593(3) 0.9897(2) 0.1268(2) 0.0876(10) Uani 1 1 d . . . . .
H01M H 0.589089 0.929361 0.101909 0.131 Uiso 1 1 calc GR . . . .
H01N H 0.458609 0.990623 0.113325 0.131 Uiso 1 1 calc GR . . . .
H01O H 0.580975 0.996266 0.186882 0.131 Uiso 1 1 calc GR . . . .
C01D C 0.1320(5) 0.5900(3) 0.7069(3) 0.1237(16) Uani 1 1 d . . . . .
H01P H 0.107734 0.555061 0.651494 0.185 Uiso 1 1 calc GR . . . .
H01Q H 0.140525 0.658589 0.703442 0.185 Uiso 1 1 calc GR . . . .
H01R H 0.058797 0.574998 0.742160 0.185 Uiso 1 1 calc GR . . . .
C2 C 0.2166(7) 0.6536(5) 0.3059(5) 0.162(4) Uani 0.6 1 d . U P A 1
H2 H 0.140347 0.605969 0.293558 0.194 Uiso 0.5 1 calc R . P A 1
C17 C 0.2674(9) 0.7014(7) 0.2419(4) 0.154(4) Uani 0.6 1 d G U P A 1
H17 H 0.225158 0.685682 0.186831 0.185 Uiso 1 1 calc R . . A 1
C15 C 0.3813(9) 0.7725(6) 0.2603(5) 0.181(4) Uani 0.6 1 d G U P A 1
H15 H 0.415280 0.804481 0.217522 0.217 Uiso 0.5 1 calc R . P A 1
C16 C 0.4444(8) 0.7959(5) 0.3426(6) 0.205(4) Uani 0.6 1 d G U P A 1
H16 H 0.520593 0.843570 0.354939 0.246 Uiso 1 1 calc R . . A 1
C4 C 0.3936(9) 0.7482(6) 0.4066(4) 0.155(3) Uani 0.6 1 d G U P A 1
H4 H 0.435785 0.763859 0.461666 0.186 Uiso 0.5 1 calc R . P A 1
C3 C 0.2797(8) 0.6770(5) 0.3882(4) 0.124(3) Uani 0.6 1 d G U P A 1
H3 H 0.245662 0.645059 0.430978 0.149 Uiso 0.5 1 calc R . P A 1
C7 C 0.1602(13) 0.5954(8) 0.3647(15) 0.231(8) Uani 0.4 1 d . U P B 2
H7 H 0.087534 0.545698 0.362248 0.277 Uiso 0.5 1 calc R . P B 2
C8 C 0.1961(19) 0.6302(13) 0.2912(11) 0.249(8) Uani 0.4 1 d G U P B 2
H8 H 0.147499 0.603860 0.239476 0.298 Uiso 0.5 1 calc R . P B 2
C9 C 0.305(2) 0.7045(14) 0.2948(13) 0.286(9) Uani 0.4 1 d G U P B 2
H9 H 0.328704 0.727774 0.245628 0.343 Uiso 0.5 1 calc R . P B 2
C10 C 0.3773(17) 0.7439(11) 0.3721(16) 0.302(9) Uani 0.4 1 d G U P B 2
H10 H 0.449946 0.793528 0.374551 0.362 Uiso 0.5 1 calc R . P B 2
C11 C 0.3414(18) 0.7090(12) 0.4456(12) 0.292(9) Uani 0.4 1 d G U P B 2
H11 H 0.389982 0.735368 0.497323 0.350 Uiso 0.5 1 calc R . P B 2
C1 C 0.2328(18) 0.6348(11) 0.4420(12) 0.202(7) Uani 0.4 1 d G U P B 2
H1 H 0.208777 0.611453 0.491173 0.242 Uiso 0.5 1 calc R . 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
O001 C00B 1.358(3) . ?
O001 C018 1.400(3) . ?
O002 C00K 1.359(3) . ?
O002 C017 1.406(3) . ?
O003 C00P 1.209(3) . ?
O004 C00L 1.202(3) . ?
O005 C00O 1.197(3) . ?
O006 C00Q 1.377(3) . ?
O006 C019 1.394(3) . ?
O007 C00U 1.202(3) . ?
N008 C00P 1.376(3) . ?
N008 C00U 1.378(4) . ?
N008 C014 1.448(3) . ?
N009 C00L 1.388(3) . ?
N009 C00O 1.390(3) . ?
N009 C010 1.460(3) . ?
O00A C00Y 1.368(3) . ?
O00A C01D 1.397(4) . ?
C00B C00C 1.384(4) . ?
C00B C00I 1.379(4) . ?
C00C C00X 1.379(4) . ?
C00C C015 1.499(4) 2_676 ?
C00D C00H 1.473(4) . ?
C00D C00Z 1.407(3) . ?
C00D C011 1.384(4) . ?
C00E C00I 1.373(4) . ?
C00E C00Y 1.389(4) . ?
C00E C010 1.493(4) . ?
C00F C00J 1.382(4) . ?
C00F C00O 1.466(4) . ?
C00F C00V 1.364(4) . ?
C00G C00K 1.381(3) . ?
C00G C00W 1.379(4) . ?
C00G C014 1.503(4) . ?
C00H C00V 1.394(4) . ?
C00H C013 1.391(4) . ?
C00I H00I 0.9300 . ?
C00J C00L 1.466(4) . ?
C00J C012 1.369(4) . ?
C00K C00T 1.380(4) . ?
C00M C00Q 1.379(3) . ?
C00M C00T 1.378(4) . ?
C00M C015 1.499(4) . ?
C00N C00P 1.463(4) . ?
C00N C00R 1.375(4) . ?
C00N C00S 1.375(4) . ?
C00Q C00W 1.373(4) . ?
C00R H00R 0.9300 . ?
C00R C011 1.370(4) . ?
C00S C00U 1.475(3) . ?
C00S C00Z 1.357(4) . ?
C00T H00T 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.365(4) . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.372(4) . ?
C013 H013 0.9300 . ?
C014 H01C 0.9700 . ?
C014 H01D 0.9700 . ?
C015 H01E 0.9700 . ?
C015 H01F 0.9700 . ?
C017 H01G 0.9600 . ?
C017 H01H 0.9600 . ?
C017 H01I 0.9600 . ?
C018 H01J 0.9600 . ?
C018 H01K 0.9600 . ?
C018 H01L 0.9600 . ?
C019 H01M 0.9600 . ?
C019 H01N 0.9600 . ?
C019 H01O 0.9600 . ?
C01D H01P 0.9600 . ?
C01D H01Q 0.9600 . ?
C01D H01R 0.9600 . ?
C2 H2 0.9300 . ?
C2 C17 1.3900 . ?
C2 C3 1.3900 . ?
C17 H17 0.9300 . ?
C17 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C7 C1 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C1 1.3900 . ?
C1 H1 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B O001 C018 119.0(2) . . ?
C00K O002 C017 117.4(2) . . ?
C00Q O006 C019 118.3(2) . . ?
C00P N008 C00U 111.7(2) . . ?
C00P N008 C014 124.1(2) . . ?
C00U N008 C014 124.1(2) . . ?
C00L N009 C00O 111.7(2) . . ?
C00L N009 C010 122.7(2) . . ?
C00O N009 C010 125.6(2) . . ?
C00Y O00A C01D 117.8(2) . . ?
O001 C00B C00C 116.1(2) . . ?
O001 C00B C00I 123.5(2) . . ?
C00I C00B C00C 120.4(2) . . ?
C00B C00C C015 120.0(2) . 2_676 ?
C00X C00C C00B 117.7(2) . . ?
C00X C00C C015 122.3(2) . 2_676 ?
C00Z C00D C00H 120.1(2) . . ?
C011 C00D C00H 121.0(2) . . ?
C011 C00D C00Z 118.9(2) . . ?
C00I C00E C00Y 118.3(2) . . ?
C00I C00E C010 120.9(2) . . ?
C00Y C00E C010 120.7(2) . . ?
C00J C00F C00O 108.2(2) . . ?
C00V C00F C00J 121.6(2) . . ?
C00V C00F C00O 130.2(2) . . ?
C00K C00G C014 117.6(2) . . ?
C00W C00G C00K 118.6(2) . . ?
C00W C00G C014 123.8(2) . . ?
C00V C00H C00D 120.9(2) . . ?
C013 C00H C00D 120.1(2) . . ?
C013 C00H C00V 119.0(2) . . ?
C00B C00I H00I 119.4 . . ?
C00E C00I C00B 121.2(2) . . ?
C00E C00I H00I 119.4 . . ?
C00F C00J C00L 108.2(2) . . ?
C012 C00J C00F 121.0(2) . . ?
C012 C00J C00L 130.8(2) . . ?
O002 C00K C00G 114.9(2) . . ?
O002 C00K C00T 125.3(2) . . ?
C00T C00K C00G 119.8(2) . . ?
O004 C00L N009 124.9(2) . . ?
O004 C00L C00J 129.2(3) . . ?
N009 C00L C00J 105.9(2) . . ?
C00Q C00M C015 120.6(2) . . ?
C00T C00M C00Q 118.2(2) . . ?
C00T C00M C015 121.2(2) . . ?
C00R C00N C00P 131.3(2) . . ?
C00R C00N C00S 120.5(2) . . ?
C00S C00N C00P 108.1(2) . . ?
O005 C00O N009 124.7(2) . . ?
O005 C00O C00F 129.4(3) . . ?
N009 C00O C00F 105.9(2) . . ?
O003 C00P N008 124.2(2) . . ?
O003 C00P C00N 129.4(3) . . ?
N008 C00P C00N 106.4(2) . . ?
O006 C00Q C00M 115.7(2) . . ?
C00W C00Q O006 123.8(2) . . ?
C00W C00Q C00M 120.5(2) . . ?
C00N C00R H00R 121.1 . . ?
C011 C00R C00N 117.7(2) . . ?
C011 C00R H00R 121.1 . . ?
C00N C00S C00U 107.8(2) . . ?
C00Z C00S C00N 122.5(2) . . ?
C00Z C00S C00U 129.7(3) . . ?
C00K C00T H00T 119.2 . . ?
C00M C00T C00K 121.6(2) . . ?
C00M C00T H00T 119.2 . . ?
O007 C00U N008 125.0(2) . . ?
O007 C00U C00S 129.0(3) . . ?
N008 C00U C00S 106.0(2) . . ?
C00F C00V C00H 118.4(2) . . ?
C00F C00V H00V 120.8 . . ?
C00H C00V H00V 120.8 . . ?
C00G C00W H00W 119.4 . . ?
C00Q C00W C00G 121.3(2) . . ?
C00Q C00W H00W 119.4 . . ?
C00C C00X H00X 119.0 . . ?
C00Y C00X C00C 122.0(3) . . ?
C00Y C00X H00X 119.0 . . ?
O00A C00Y C00E 115.2(2) . . ?
C00X C00Y O00A 124.7(3) . . ?
C00X C00Y C00E 120.1(3) . . ?
C00D C00Z H00Z 121.1 . . ?
C00S C00Z C00D 117.8(3) . . ?
C00S C00Z H00Z 121.1 . . ?
N009 C010 C00E 111.1(2) . . ?
N009 C010 H01A 109.4 . . ?
N009 C010 H01B 109.4 . . ?
C00E C010 H01A 109.4 . . ?
C00E C010 H01B 109.4 . . ?
H01A C010 H01B 108.0 . . ?
C00D C011 H011 118.7 . . ?
C00R C011 C00D 122.5(2) . . ?
C00R C011 H011 118.7 . . ?
C00J C012 H012 121.2 . . ?
C00J C012 C013 117.7(3) . . ?
C013 C012 H012 121.2 . . ?
C00H C013 H013 118.9 . . ?
C012 C013 C00H 122.3(2) . . ?
C012 C013 H013 118.9 . . ?
N008 C014 C00G 113.9(2) . . ?
N008 C014 H01C 108.8 . . ?
N008 C014 H01D 108.8 . . ?
C00G C014 H01C 108.8 . . ?
C00G C014 H01D 108.8 . . ?
H01C C014 H01D 107.7 . . ?
C00C C015 C00M 115.2(2) 2_676 . ?
C00C C015 H01E 108.5 2_676 . ?
C00C C015 H01F 108.5 2_676 . ?
C00M C015 H01E 108.5 . . ?
C00M C015 H01F 108.5 . . ?
H01E C015 H01F 107.5 . . ?
O002 C017 H01G 109.5 . . ?
O002 C017 H01H 109.5 . . ?
O002 C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
O001 C018 H01J 109.5 . . ?
O001 C018 H01K 109.5 . . ?
O001 C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
O006 C019 H01M 109.5 . . ?
O006 C019 H01N 109.5 . . ?
O006 C019 H01O 109.5 . . ?
H01M C019 H01N 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
O00A C01D H01P 109.5 . . ?
O00A C01D H01Q 109.5 . . ?
O00A C01D H01R 109.5 . . ?
H01P C01D H01Q 109.5 . . ?
H01P C01D H01R 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
C17 C2 H2 120.0 . . ?
C17 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C17 H17 120.0 . . ?
C15 C17 C2 120.0 . . ?
C15 C17 H17 120.0 . . ?
C17 C15 H15 120.0 . . ?
C17 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C4 C16 C15 120.0 . . ?
C4 C16 H16 120.0 . . ?
C16 C4 H4 120.0 . . ?
C16 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C1 120.0 . . ?
C1 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C1 C11 C10 120.0 . . ?
C1 C11 H11 120.0 . . ?
C7 C1 H1 120.0 . . ?
C11 C1 C7 120.0 . . ?
C11 C1 H1 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00B C00C C00X -176.4(2) . . . . ?
O001 C00B C00C C015 1.5(4) . . . 2_676 ?
O001 C00B C00I C00E 179.9(2) . . . . ?
O002 C00K C00T C00M 179.3(2) . . . . ?
O006 C00Q C00W C00G 178.6(2) . . . . ?
C00B C00C C00X C00Y -3.8(4) . . . . ?
C00C C00B C00I C00E -1.6(4) . . . . ?
C00C C00X C00Y O00A 179.3(2) . . . . ?
C00C C00X C00Y C00E -0.8(4) . . . . ?
C00D C00H C00V C00F 176.0(2) . . . . ?
C00D C00H C013 C012 -176.8(3) . . . . ?
C00F C00J C00L O004 174.0(3) . . . . ?
C00F C00J C00L N009 -4.0(3) . . . . ?
C00F C00J C012 C013 -3.0(4) . . . . ?
C00G C00K C00T C00M -0.2(4) . . . . ?
C00H C00D C00Z C00S 174.8(3) . . . . ?
C00H C00D C011 C00R -175.4(3) . . . . ?
C00I C00B C00C C00X 4.9(4) . . . . ?
C00I C00B C00C C015 -177.1(2) . . . 2_676 ?
C00I C00E C00Y O00A -175.9(2) . . . . ?
C00I C00E C00Y C00X 4.2(4) . . . . ?
C00I C00E C010 N009 -96.5(3) . . . . ?
C00J C00F C00O O005 178.9(3) . . . . ?
C00J C00F C00O N009 0.2(3) . . . . ?
C00J C00F C00V C00H 0.5(4) . . . . ?
C00J C012 C013 C00H 1.1(4) . . . . ?
C00K C00G C00W C00Q 0.0(4) . . . . ?
C00K C00G C014 N008 175.7(2) . . . . ?
C00L N009 C00O O005 178.3(3) . . . . ?
C00L N009 C00O C00F -2.9(3) . . . . ?
C00L N009 C010 C00E 72.4(3) . . . . ?
C00L C00J C012 C013 177.0(3) . . . . ?
C00M C00Q C00W C00G -1.0(4) . . . . ?
C00N C00R C011 C00D -0.1(4) . . . . ?
C00N C00S C00U O007 179.5(3) . . . . ?
C00N C00S C00U N008 -1.1(3) . . . . ?
C00N C00S C00Z C00D 1.4(4) . . . . ?
C00O N009 C00L O004 -173.9(3) . . . . ?
C00O N009 C00L C00J 4.3(3) . . . . ?
C00O N009 C010 C00E -108.6(3) . . . . ?
C00O C00F C00J C00L 2.4(3) . . . . ?
C00O C00F C00J C012 -177.6(2) . . . . ?
C00O C00F C00V C00H -179.6(3) . . . . ?
C00P N008 C00U O007 -179.3(3) . . . . ?
C00P N008 C00U C00S 1.4(3) . . . . ?
C00P N008 C014 C00G 85.5(3) . . . . ?
C00P C00N C00R C011 177.4(3) . . . . ?
C00P C00N C00S C00U 0.5(3) . . . . ?
C00P C00N C00S C00Z -178.5(3) . . . . ?
C00Q C00M C00T C00K -0.9(4) . . . . ?
C00Q C00M C015 C00C 72.5(3) . . . 2_676 ?
C00R C00N C00P O003 1.2(5) . . . . ?
C00R C00N C00P N008 -177.9(3) . . . . ?
C00R C00N C00S C00U 179.0(3) . . . . ?
C00R C00N C00S C00Z -0.1(4) . . . . ?
C00S C00N C00P O003 179.4(3) . . . . ?
C00S C00N C00P N008 0.3(3) . . . . ?
C00S C00N C00R C011 -0.6(4) . . . . ?
C00T C00M C00Q O006 -178.2(2) . . . . ?
C00T C00M C00Q C00W 1.5(4) . . . . ?
C00T C00M C015 C00C -108.8(3) . . . 2_676 ?
C00U N008 C00P O003 179.7(3) . . . . ?
C00U N008 C00P C00N -1.1(3) . . . . ?
C00U N008 C014 C00G -96.6(3) . . . . ?
C00U C00S C00Z C00D -177.4(3) . . . . ?
C00V C00F C00J C00L -177.7(2) . . . . ?
C00V C00F C00J C012 2.3(4) . . . . ?
C00V C00F C00O O005 -1.0(5) . . . . ?
C00V C00F C00O N009 -179.7(3) . . . . ?
C00V C00H C013 C012 1.6(4) . . . . ?
C00W C00G C00K O002 -178.9(2) . . . . ?
C00W C00G C00K C00T 0.6(4) . . . . ?
C00W C00G C014 N008 -6.0(4) . . . . ?
C00Y C00E C00I C00B -3.0(4) . . . . ?
C00Y C00E C010 N009 79.7(3) . . . . ?
C00Z C00D C00H C00V 154.6(3) . . . . ?
C00Z C00D C00H C013 -27.0(4) . . . . ?
C00Z C00D C011 C00R 1.4(4) . . . . ?
C00Z C00S C00U O007 -1.5(5) . . . . ?
C00Z C00S C00U N008 177.8(3) . . . . ?
C010 N009 C00L O004 5.2(4) . . . . ?
C010 N009 C00L C00J -176.6(2) . . . . ?
C010 N009 C00O O005 -0.7(4) . . . . ?
C010 N009 C00O C00F 178.1(2) . . . . ?
C010 C00E C00I C00B 173.2(2) . . . . ?
C010 C00E C00Y O00A 7.8(4) . . . . ?
C010 C00E C00Y C00X -172.1(2) . . . . ?
C011 C00D C00H C00V -28.6(4) . . . . ?
C011 C00D C00H C013 149.7(3) . . . . ?
C011 C00D C00Z C00S -2.1(4) . . . . ?
C012 C00J C00L O004 -6.0(5) . . . . ?
C012 C00J C00L N009 176.0(3) . . . . ?
C013 C00H C00V C00F -2.3(4) . . . . ?
C014 N008 C00P O003 -2.2(4) . . . . ?
C014 N008 C00P C00N 177.0(2) . . . . ?
C014 N008 C00U O007 2.7(4) . . . . ?
C014 N008 C00U C00S -176.7(2) . . . . ?
C014 C00G C00K O002 -0.5(3) . . . . ?
C014 C00G C00K C00T 179.0(2) . . . . ?
C014 C00G C00W C00Q -178.3(3) . . . . ?
C015 C00C C00X C00Y 178.3(2) 2_676 . . . ?
C015 C00M C00Q O006 0.6(4) . . . . ?
C015 C00M C00Q C00W -179.8(2) . . . . ?
C015 C00M C00T C00K -179.6(2) . . . . ?
C017 O002 C00K C00G 176.0(2) . . . . ?
C017 O002 C00K C00T -3.5(4) . . . . ?
C018 O001 C00B C00C 179.3(2) . . . . ?
C018 O001 C00B C00I -2.2(4) . . . . ?
C019 O006 C00Q C00M 168.8(3) . . . . ?
C019 O006 C00Q C00W -10.9(4) . . . . ?
C01D O00A C00Y C00E 179.7(3) . . . . ?
C01D O00A C00Y C00X -0.5(5) . . . . ?
C2 C17 C15 C16 0.0 . . . . ?
C17 C2 C3 C4 0.0 . . . . ?
C17 C15 C16 C4 0.0 . . . . ?
C15 C16 C4 C3 0.0 . . . . ?
C16 C4 C3 C2 0.0 . . . . ?
C3 C2 C17 C15 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C1 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C1 0.0 . . . . ?
C10 C11 C1 C7 0.0 . . . . ?
C1 C7 C8 C9 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 139.0 55.9 ?
2 0.000 0.500 0.500 18.1 0.0 ?
3 0.500 0.000 0.500 327.2 108.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
