# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

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

data_ljy_tm2_2133
_database_code_depnum_ccdc_archive 'CCDC 2060962'
loop_
_audit_author_name
_audit_author_address
'Jinyu Liu'
;Beijing normal university
China
;
_audit_update_record             
;
2021-02-04 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H49 N4 O9'
_chemical_formula_sum            'C34 H49 N4 O9'
_chemical_formula_weight         657.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.858(3)
_cell_length_b                   7.985(2)
_cell_length_c                   24.624(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.493(18)
_cell_angle_gamma                90
_cell_volume                     3507.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5316
_cell_measurement_temperature    200(140)
_cell_measurement_theta_max      75.3360
_cell_measurement_theta_min      3.5820
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2119
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16928
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.673
_diffrn_reflns_theta_min         3.593
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(140)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  28.00   0.50    0.60    --  -47.95  19.00  60.00   70
  2  ω    -23.00  27.00   0.50    0.60    --  -47.95  19.00 -30.00  100
  3  ω    -24.00  27.00   0.50    0.60    --  -47.95  19.00-150.00  102
  4  ω     30.00  55.00   0.50    0.60    --   47.95-123.00-145.00   50
  5  ω     36.00  73.00   0.50    2.40    --  104.75 -61.00-120.00   74
  6  ω     54.00 105.00   0.50    2.40    --  104.75 -94.00-150.00  102
  7  ω     32.00  68.00   0.50    2.40    --  104.75 -61.00-150.00   72
  8  ω    120.00 175.00   0.50    2.40    --  104.75  61.00   0.00  110
  9  ω    131.00 177.00   0.50    2.40    --  104.75  45.00  30.00   92
 10  ω     96.00 123.00   0.50    2.40    --  104.75  45.00  30.00   54
 11  ω     59.00 107.00   0.50    0.60    --   47.95-149.00  51.00   96
 12  ω     58.00  83.00   0.50    2.40    --  104.75-149.00  51.00   50
 13  ω    -93.00 -60.00   0.50    0.60    --  -47.95-149.00  51.00   66
 14  ω   -120.00 -77.00   0.50    0.60    --  -47.95-125.00 -30.00   86
 15  ω   -120.00 -73.00   0.50    0.60    --  -47.95-123.00-145.00   94
 16  ω   -162.00 -88.00   0.50    2.40    -- -102.00-123.00-145.00  148
 17  ω    -67.00 -42.00   0.50    2.40    -- -102.00  61.00  90.00   50
 18  ω    -65.00 -37.00   0.50    2.40    -- -102.00  61.00  60.00   56
 19  ω    -54.00 -29.00   0.50    2.40    -- -102.00  61.00 150.00   50
 20  ω    -90.00 -65.00   0.50    0.60    --  -47.95 149.00  98.00   50
 21  ω    -99.00 -49.00   0.50    2.40    -- -102.00  77.00 -60.00  100
 22  ω   -114.00 -79.00   0.50    2.40    -- -102.00 123.00 -65.00   70
 23  ω   -115.00 -29.00   0.50    2.40    -- -102.00 125.00 -30.00  172
 24  ω   -133.00 -31.00   0.50    2.40    -- -102.00 149.00  98.00  204
 25  ω   -120.00 -91.00   0.50    2.40    -- -102.00 -45.00 120.00   58
 26  ω   -169.00-144.00   0.50    2.40    -- -102.00 -45.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0831330000
_diffrn_orient_matrix_UB_12      0.0488629000
_diffrn_orient_matrix_UB_13      -0.0086078000
_diffrn_orient_matrix_UB_21      0.0207160000
_diffrn_orient_matrix_UB_22      0.1864000000
_diffrn_orient_matrix_UB_23      0.0077181000
_diffrn_orient_matrix_UB_31      0.0099019000
_diffrn_orient_matrix_UB_32      0.0172790000
_diffrn_orient_matrix_UB_33      -0.0614646000
_diffrn_oxdiff_digest_frames     
;
014a169fe894bb5444a24eb467dd69c93d000392ced
;
_diffrn_oxdiff_digest_hkl        
;
010d00c8d4b5030833dc709ea810105a1ebf06
;
_diffrn_radiation_monochromator  mirror
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3742
_reflns_number_total             6310
_reflns_odcompleteness_completeness 91.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0043(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2419
_refine_ls_R_factor_gt           0.1929
_refine_ls_restrained_S_all      2.084
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5026
_refine_ls_wR_factor_ref         0.5656
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C28(H28A,H28B),
 C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C12(H12), C13(H13), C24(H24), C25(H25), C27(H27), N1(H1),
 N2(H2), N3(H3), N4(H4)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C)
;
_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
C1 C 1.0979(8) 0.036(2) 1.0301(5) 0.131(6) Uani 1 1 d . . . . .
H1A H 1.1358 0.0830 1.0083 0.197 Uiso 1 1 calc GR . . . .
H1B H 1.0545 0.1068 1.0287 0.197 Uiso 1 1 calc GR . . . .
H1C H 1.0843 -0.0733 1.0164 0.197 Uiso 1 1 calc GR . . . .
C2 C 1.1427(8) 0.1836(16) 1.1056(5) 0.110(5) Uani 1 1 d . . . . .
H2A H 1.0973 0.2502 1.1055 0.132 Uiso 1 1 calc R . . . .
H2B H 1.1781 0.2388 1.0827 0.132 Uiso 1 1 calc R . . . .
C3 C 1.1752(6) 0.1682(14) 1.1619(4) 0.084(3) Uani 1 1 d . . . . .
H3A H 1.2161 0.0883 1.1627 0.101 Uiso 1 1 calc R . . . .
H3B H 1.1949 0.2756 1.1741 0.101 Uiso 1 1 calc R . . . .
C4 C 1.1456(5) 0.1156(13) 1.2517(4) 0.081(3) Uani 1 1 d . . . . .
H4A H 1.1514 0.2307 1.2639 0.097 Uiso 1 1 calc R . . . .
H4B H 1.1944 0.0622 1.2548 0.097 Uiso 1 1 calc R . . . .
C5 C 1.0937(5) 0.0279(14) 1.2868(4) 0.081(3) Uani 1 1 d . . . . .
H5 H 1.1035 -0.0757 1.3028 0.097 Uiso 1 1 calc R . . . .
C6 C 0.9827(5) 0.0449(15) 1.3326(4) 0.081(3) Uani 1 1 d . . . . .
H6A H 1.0072 0.0550 1.3684 0.097 Uiso 1 1 calc R . . . .
H6B H 0.9757 -0.0731 1.3245 0.097 Uiso 1 1 calc R . . . .
C7 C 0.9078(5) 0.1332(14) 1.3314(3) 0.079(3) Uani 1 1 d . . . . .
H7A H 0.8778 0.0935 1.3607 0.095 Uiso 1 1 calc R . . . .
H7B H 0.9147 0.2532 1.3353 0.095 Uiso 1 1 calc R . . . .
C8 C 0.8005(5) 0.1558(10) 1.2671(3) 0.064(2) Uani 1 1 d . . . . .
C9 C 0.7791(4) 0.1808(9) 1.2131(3) 0.057(2) Uani 1 1 d . . . . .
C10 C 0.7077(4) 0.2360(9) 1.2001(3) 0.0558(19) Uani 1 1 d . . . . .
H10 H 0.6924 0.2478 1.1637 0.067 Uiso 1 1 calc R . . . .
C11 C 0.6572(4) 0.2750(9) 1.2406(3) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.6806(5) 0.2496(11) 1.2942(3) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.6474 0.2705 1.3215 0.078 Uiso 1 1 calc R . . . .
C13 C 0.7517(5) 0.1943(10) 1.3082(3) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.7672 0.1826 1.3446 0.073 Uiso 1 1 calc R . . . .
C14 C 0.8282(5) 0.1524(11) 1.1651(3) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.9441(6) 0.0384(14) 1.1303(4) 0.087(3) Uani 1 1 d . . . . .
H15A H 0.9412 0.1271 1.1039 0.131 Uiso 1 1 calc GR . . . .
H15B H 0.9297 -0.0653 1.1131 0.131 Uiso 1 1 calc GR . . . .
H15C H 0.9945 0.0296 1.1452 0.131 Uiso 1 1 calc GR . . . .
C16 C 0.5213(4) 0.3317(10) 1.2524(3) 0.0545(19) Uani 1 1 d . . . . .
C17 C 0.4520(4) 0.3775(10) 1.2191(3) 0.058(2) Uani 1 1 d . . . . .
H17A H 0.4623 0.4754 1.1973 0.070 Uiso 1 1 calc R . . . .
H17B H 0.4126 0.4068 1.2432 0.070 Uiso 1 1 calc R . . . .
C18 C 0.4239(4) 0.2338(10) 1.1810(3) 0.062(2) Uani 1 1 d . . . . .
H18A H 0.4665 0.1852 1.1636 0.074 Uiso 1 1 calc R . . . .
H18B H 0.4017 0.1470 1.2027 0.074 Uiso 1 1 calc R . . . .
C19 C 0.3665(4) 0.2914(10) 1.1374(3) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.3469 0.1930 1.1185 0.074 Uiso 1 1 calc R . . . .
H19B H 0.3251 0.3433 1.1553 0.074 Uiso 1 1 calc R . . . .
C20 C 0.3934(5) 0.4118(10) 1.0956(3) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.3506 0.4518 1.0737 0.075 Uiso 1 1 calc R . . . .
H20B H 0.4161 0.5077 1.1140 0.075 Uiso 1 1 calc R . . . .
C21 C 0.5205(5) 0.3523(9) 1.0664(3) 0.060(2) Uani 1 1 d . . . . .
C22 C 0.5700(5) 0.2858(9) 1.0239(3) 0.057(2) Uani 1 1 d . . . . .
C23 C 0.5467(4) 0.2108(9) 0.9747(3) 0.0556(19) Uani 1 1 d . . . . .
C24 C 0.6004(5) 0.1550(10) 0.9387(3) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.5849 0.1000 0.9068 0.073 Uiso 1 1 calc R . . . .
C25 C 0.6749(5) 0.1809(11) 0.9500(3) 0.071(3) Uani 1 1 d . . . . .
H25 H 0.7097 0.1451 0.9255 0.085 Uiso 1 1 calc R . . . .
C26 C 0.6993(5) 0.2600(10) 0.9975(3) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.6468(4) 0.3094(9) 1.0340(3) 0.0554(19) Uani 1 1 d . . . . .
H27 H 0.6633 0.3601 1.0664 0.066 Uiso 1 1 calc R . . . .
C28 C 0.4443(5) 0.1049(12) 0.9145(3) 0.066(2) Uani 1 1 d . . . . .
H28A H 0.4650 -0.0071 0.9122 0.079 Uiso 1 1 calc R . . . .
H28B H 0.4591 0.1679 0.8830 0.079 Uiso 1 1 calc R . . . .
C29 C 0.3606(5) 0.0967(11) 0.9156(3) 0.066(2) Uani 1 1 d . . . . .
H29A H 0.3470 0.0585 0.9513 0.079 Uiso 1 1 calc R . . . .
H29B H 0.3425 0.0142 0.8893 0.079 Uiso 1 1 calc R . . . .
C30 C 0.3215(6) 0.2615(13) 0.9035(4) 0.079(3) Uani 1 1 d . . . . .
H30 H 0.3497 0.3506 0.9226 0.095 Uiso 1 1 calc R . . . .
C31 C 0.2414(7) 0.2651(19) 0.9219(6) 0.117(5) Uani 1 1 d . . . . .
H31A H 0.2105 0.1953 0.8984 0.176 Uiso 1 1 calc GR . . . .
H31B H 0.2229 0.3780 0.9203 0.176 Uiso 1 1 calc GR . . . .
H31C H 0.2402 0.2244 0.9585 0.176 Uiso 1 1 calc GR . . . .
C32 C 0.3210(7) 0.2988(14) 0.8412(5) 0.091(3) Uani 1 1 d . . . . .
H32A H 0.3596 0.2345 0.8250 0.136 Uiso 1 1 calc GR . . . .
H32B H 0.3301 0.4159 0.8356 0.136 Uiso 1 1 calc GR . . . .
H32C H 0.2731 0.2690 0.8248 0.136 Uiso 1 1 calc GR . . . .
C33 C 0.8189(5) 0.3878(12) 0.9804(3) 0.065(2) Uani 1 1 d . . . . .
C34 C 0.8957(5) 0.4249(15) 1.0041(4) 0.087(3) Uani 1 1 d . . . . .
H34A H 0.8993 0.5417 1.0131 0.131 Uiso 1 1 calc GR . . . .
H34B H 0.9323 0.3976 0.9781 0.131 Uiso 1 1 calc GR . . . .
H34C H 0.9047 0.3591 1.0364 0.131 Uiso 1 1 calc GR . . . .
N1 N 0.8934(4) 0.0751(10) 1.1741(3) 0.0649(19) Uani 1 1 d . . . . .
H1 H 0.9063 0.0453 1.2067 0.078 Uiso 1 1 calc R . . . .
N2 N 0.5843(4) 0.3261(9) 1.2223(3) 0.0604(18) Uani 1 1 d . . . . .
H2 H 0.5790 0.3568 1.1888 0.072 Uiso 1 1 calc R . . . .
N3 N 0.4481(4) 0.3381(9) 1.0594(3) 0.0657(19) Uani 1 1 d . . . . .
H3 H 0.4310 0.2818 1.0318 0.079 Uiso 1 1 calc R . . . .
N4 N 0.7769(4) 0.2882(9) 1.0103(3) 0.0619(18) Uani 1 1 d . . . . .
H4 H 0.7974 0.2393 1.0383 0.074 Uiso 1 1 calc R . . . .
O1 O 1.1264(4) 0.0210(11) 1.0854(3) 0.103(3) Uani 1 1 d . . . . .
O2 O 1.1193(3) 0.1138(9) 1.1971(3) 0.0802(19) Uani 1 1 d . . . . .
O3 O 1.0273(3) 0.1200(8) 1.2932(2) 0.0762(19) Uani 1 1 d . . . . .
O4 O 0.8719(3) 0.0946(8) 1.2796(2) 0.0687(17) Uani 1 1 d . . . . .
O5 O 0.8069(3) 0.1977(10) 1.1195(2) 0.084(2) Uani 1 1 d . . . . .
O6 O 0.5227(3) 0.2973(8) 1.3009(2) 0.0671(17) Uani 1 1 d . . . . .
O7 O 0.5521(3) 0.4117(8) 1.1096(2) 0.0651(16) Uani 1 1 d . . . . .
O8 O 0.4728(3) 0.1878(7) 0.9648(2) 0.0621(15) Uani 1 1 d . . . . .
O9 O 0.7974(4) 0.4433(9) 0.9358(2) 0.081(2) Uani 1 1 d . . . . .


_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
C1 O1 1.439(17) . ?
C2 C3 1.484(19) . ?
C2 O1 1.416(14) . ?
C3 O2 1.418(8) . ?
C4 C5 1.471(12) . ?
C4 O2 1.407(13) . ?
C5 O3 1.409(10) . ?
C6 C7 1.512(13) . ?
C6 O3 1.415(9) . ?
C7 O4 1.437(12) . ?
C8 C9 1.380(13) . ?
C8 C13 1.400(8) . ?
C8 O4 1.387(11) . ?
C9 C10 1.374(12) . ?
C9 C14 1.519(8) . ?
C10 C11 1.408(8) . ?
C11 C12 1.383(12) . ?
C11 N2 1.418(11) . ?
C12 C13 1.373(12) . ?
C14 N1 1.328(12) . ?
C14 O5 1.225(11) . ?
C15 N1 1.467(8) . ?
C16 C17 1.501(12) . ?
C16 N2 1.376(8) . ?
C16 O6 1.225(9) . ?
C17 C18 1.551(12) . ?
C18 C19 1.523(13) . ?
C19 C20 1.503(10) . ?
C20 N3 1.473(8) . ?
C21 C22 1.496(9) . ?
C21 N3 1.303(11) . ?
C21 O7 1.274(10) . ?
C22 C23 1.399(12) . ?
C22 C27 1.397(11) . ?
C23 C24 1.407(9) . ?
C23 O8 1.345(10) . ?
C24 C25 1.364(13) . ?
C25 C26 1.383(13) . ?
C26 C27 1.384(9) . ?
C26 N4 1.424(11) . ?
C28 C29 1.499(11) . ?
C28 O8 1.474(10) . ?
C29 C30 1.513(14) . ?
C30 C31 1.519(13) . ?
C30 C32 1.562(16) . ?
C33 C34 1.497(14) . ?
C33 N4 1.337(9) . ?
C33 O9 1.229(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 C3 108.5(10) . . ?
O2 C3 C2 109.8(9) . . ?
O2 C4 C5 111.4(9) . . ?
O3 C5 C4 111.8(8) . . ?
O3 C6 C7 108.3(8) . . ?
O4 C7 C6 106.1(7) . . ?
C9 C8 C13 120.7(8) . . ?
C9 C8 O4 118.5(5) . . ?
O4 C8 C13 120.7(8) . . ?
C8 C9 C14 125.7(8) . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 C14 115.3(7) . . ?
C9 C10 C11 121.5(7) . . ?
C10 C11 N2 116.4(7) . . ?
C12 C11 C10 117.8(8) . . ?
C12 C11 N2 125.6(6) . . ?
C13 C12 C11 121.7(6) . . ?
C12 C13 C8 119.1(8) . . ?
N1 C14 C9 118.1(8) . . ?
O5 C14 C9 120.2(8) . . ?
O5 C14 N1 121.7(6) . . ?
N2 C16 C17 112.8(6) . . ?
O6 C16 C17 124.7(6) . . ?
O6 C16 N2 122.5(8) . . ?
C16 C17 C18 112.8(6) . . ?
C19 C18 C17 113.1(7) . . ?
C20 C19 C18 116.8(7) . . ?
N3 C20 C19 113.5(7) . . ?
N3 C21 C22 119.4(8) . . ?
O7 C21 C22 117.6(8) . . ?
O7 C21 N3 122.9(6) . . ?
C23 C22 C21 126.5(8) . . ?
C27 C22 C21 115.7(7) . . ?
C27 C22 C23 117.7(6) . . ?
C22 C23 C24 119.7(8) . . ?
O8 C23 C22 118.0(5) . . ?
O8 C23 C24 122.2(7) . . ?
C25 C24 C23 120.6(8) . . ?
C24 C25 C26 120.8(6) . . ?
C25 C26 C27 118.8(8) . . ?
C25 C26 N4 121.8(6) . . ?
C27 C26 N4 119.4(7) . . ?
C26 C27 C22 122.3(8) . . ?
O8 C28 C29 108.1(6) . . ?
C28 C29 C30 114.2(7) . . ?
C29 C30 C31 113.0(9) . . ?
C29 C30 C32 110.0(7) . . ?
C31 C30 C32 108.9(10) . . ?
N4 C33 C34 115.4(8) . . ?
O9 C33 C34 121.5(7) . . ?
O9 C33 N4 123.1(8) . . ?
C14 N1 C15 122.4(8) . . ?
C16 N2 C11 126.7(7) . . ?
C21 N3 C20 124.5(8) . . ?
C33 N4 C26 122.4(7) . . ?
C2 O1 C1 108.5(11) . . ?
C4 O2 C3 111.5(8) . . ?
C5 O3 C6 110.9(7) . . ?
C8 O4 C7 119.5(6) . . ?
C23 O8 C28 120.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.740
_oxdiff_exptl_absorpt_empirical_full_min 0.371
