# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_cyl-pe-3
_database_code_depnum_ccdc_archive 'CCDC 2297366'
loop_
_audit_author_name
_audit_author_address
ffg
;grfrf
China
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-16
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 N6 O2, 2(H2 O)'
_chemical_formula_sum            'C38 H40 N6 O4'
_chemical_formula_weight         644.76
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.32674(13)
_cell_length_b                   13.9964(2)
_cell_length_c                   25.3147(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3304.59(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10762
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      73.9770
_cell_measurement_theta_min      3.4940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16596
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.213
_diffrn_reflns_theta_min         3.492
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  31.00   0.50    0.50    --    0.00 -82.00   0.00   82
  2  ω    -28.00  30.00   0.50    0.50    --    0.00 -82.00 -60.00  116
  3  ω    -33.00  17.00   0.50    0.50    --    0.00 -82.00 120.00  100
  4  ω    -19.00   6.00   0.50    0.50    --    0.00 -82.00-180.00   50
  5  ω     12.00  81.00   0.50    0.50    --   95.80 -30.00 120.00  138
  6  ω     98.00 143.00   0.50    0.50    --   95.80  82.00  30.00   90
  7  ω     72.00 107.00   0.50    0.50    --   95.80  15.00 -60.00   70
  8  ω     13.00 104.00   0.50    0.50    --   95.80 -77.00 -90.00  182
  9  ω     72.00 149.00   0.50    0.50    --   95.80  61.00  60.00  154
 10  ω     12.00 117.00   0.50    0.50    --   95.80 -61.00 -90.00  210
 11  ω    146.00 184.00   0.50    0.50    --   95.80  15.00 -60.00   76
 12  ω    129.00 175.50   0.50    0.50    --   95.80  30.00 -90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098127000
_diffrn_orient_matrix_UB_12      0.0679664000
_diffrn_orient_matrix_UB_13      0.0477481000
_diffrn_orient_matrix_UB_21      -0.0663392000
_diffrn_orient_matrix_UB_22      -0.0775282000
_diffrn_orient_matrix_UB_23      0.0355403000
_diffrn_orient_matrix_UB_31      0.1509692000
_diffrn_orient_matrix_UB_32      -0.0386803000
_diffrn_orient_matrix_UB_33      0.0125070000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                6207
_reflns_number_total             6509
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 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  (Sheldrick, 2015)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 2512 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²+0.9472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.82 with sigma of 0.01
 O3-H3B
 0.82 with sigma of 0.01
3.a Free rotating group:
 O4(H4A,H4B)
3.b Ternary CH refined with riding coordinates:
 C12(H12), C25(H25), C27(H27), C8(H8)
3.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C9(H9A,H9B), C11(H11A,H11B), C10(H10A,H10B), C29(H29A,H29B),
 C30(H30A,H30B)
3.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C14(H14), C22(H22), C15(H15), C00O(H00O), C2(H2), C18(H18),
 C17(H17), C6(H6), C32(H32), C34(H34), C4(H4), C33(H33), C5(H5)
3.e Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.5958(2) 0.35433(15) 0.74953(8) 0.0297(5) Uani 1 1 d . . . . .
O1 O -0.0075(2) 0.42928(15) 0.27613(7) 0.0283(4) Uani 1 1 d . . . . .
N4 N 0.2807(2) 0.53420(16) 0.57945(8) 0.0212(4) Uani 1 1 d . . . . .
N5 N 0.4998(2) 0.42764(16) 0.67576(9) 0.0227(5) Uani 1 1 d . . . . .
N1 N -0.0225(2) 0.43829(16) 0.36723(8) 0.0227(5) Uani 1 1 d . . . . .
N3 N 0.1617(2) 0.53570(17) 0.48168(9) 0.0231(5) Uani 1 1 d . . . . .
N2 N 0.2083(3) 0.39342(17) 0.38979(9) 0.0268(5) Uani 1 1 d . . . . .
N6 N 0.2566(2) 0.41260(17) 0.69442(9) 0.0265(5) Uani 1 1 d . . . . .
O3 O 0.2671(3) 0.3362(2) 0.53030(11) 0.0500(7) Uani 1 1 d D . . . .
C24 C 0.3315(3) 0.53328(19) 0.62863(10) 0.0209(5) Uani 1 1 d . . . . .
C23 C 0.3544(3) 0.6169(2) 0.65841(10) 0.0231(5) Uani 1 1 d . . . . .
H23 H 0.388222 0.612910 0.692894 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2748(3) 0.70798(19) 0.58345(10) 0.0233(5) Uani 1 1 d . . . . .
C26 C 0.4946(3) 0.38156(19) 0.72331(10) 0.0235(5) Uani 1 1 d . . . . .
C20 C 0.2515(3) 0.6202(2) 0.55739(10) 0.0211(5) Uani 1 1 d . . . . .
C14 C 0.0965(3) 0.6191(2) 0.40260(11) 0.0279(6) Uani 1 1 d . . . . .
H14 H 0.064819 0.615805 0.367811 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1959(3) 0.62062(19) 0.50369(10) 0.0217(5) Uani 1 1 d . . . . .
C22 C 0.3266(3) 0.7038(2) 0.63627(10) 0.0245(5) Uani 1 1 d . . . . .
H22 H 0.341239 0.759591 0.655465 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0462(3) 0.42803(19) 0.32005(11) 0.0240(5) Uani 1 1 d . . . . .
C13 C 0.1115(3) 0.5356(2) 0.43259(11) 0.0241(5) Uani 1 1 d . . . . .
C15 C 0.1290(3) 0.7058(2) 0.42495(11) 0.0288(6) Uani 1 1 d . . . . .
H15 H 0.119085 0.761847 0.405532 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1776(3) 0.7090(2) 0.47780(11) 0.0257(6) Uani 1 1 d . . . . .
O4 O 0.4780(4) 0.2182(2) 0.48656(13) 0.0615(8) Uani 1 1 d G . . . .
H4A H 0.448414 0.255809 0.510567 0.092 Uiso 1 1 d G U . . .
H4B H 0.535226 0.251841 0.468225 0.092 Uiso 1 1 d G U . . .
C12 C 0.0794(3) 0.43614(19) 0.41150(10) 0.0232(5) Uani 1 1 d . . . . .
H12 H 0.041662 0.395874 0.439943 0.028 Uiso 1 1 calc R U . . .
C00O C 0.7325(3) 0.50508(19) 0.67889(11) 0.0249(5) Uani 1 1 d . . . . .
H00O H 0.719206 0.515972 0.714800 0.030 Uiso 1 1 calc R U . . .
C2 C -0.2432(3) 0.5177(2) 0.33944(11) 0.0253(6) Uani 1 1 d . . . . .
H2 H -0.194759 0.543182 0.310596 0.030 Uiso 1 1 calc R U . . .
C1 C -0.1715(3) 0.45932(19) 0.37464(10) 0.0230(5) Uani 1 1 d . . . . .
C31 C 0.6267(3) 0.45909(19) 0.64997(10) 0.0232(5) Uani 1 1 d . . . . .
C25 C 0.3587(3) 0.4348(2) 0.65117(10) 0.0239(5) Uani 1 1 d . . . . .
H25 H 0.349875 0.386823 0.623154 0.029 Uiso 1 1 calc R U . . .
C35 C 0.8582(3) 0.5349(2) 0.65453(12) 0.0293(6) Uani 1 1 d . . . . .
C18 C 0.2500(3) 0.7961(2) 0.55624(11) 0.0278(6) Uani 1 1 d . . . . .
H18 H 0.265003 0.853612 0.573750 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2049(3) 0.7969(2) 0.50520(12) 0.0294(6) Uani 1 1 d . . . . .
H17 H 0.191618 0.854822 0.487896 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3385(3) 0.3684(2) 0.73777(11) 0.0256(6) Uani 1 1 d . . . . .
H27 H 0.318183 0.401942 0.770902 0.031 Uiso 1 1 calc R U . . .
C6 C -0.2418(3) 0.4206(2) 0.41818(11) 0.0304(6) Uani 1 1 d . . . . .
H6 H -0.193368 0.381291 0.441801 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6423(3) 0.4456(2) 0.59574(11) 0.0279(6) Uani 1 1 d . . . . .
H32 H 0.569663 0.417034 0.576131 0.033 Uiso 1 1 calc R U . . .
C3 C -0.3882(3) 0.5386(2) 0.34700(12) 0.0307(6) Uani 1 1 d . . . . .
C8 C 0.2053(3) 0.4154(2) 0.33291(11) 0.0273(6) Uani 1 1 d . . . . .
H8 H 0.257625 0.474803 0.325847 0.033 Uiso 1 1 calc R U . . .
C34 C 0.8756(3) 0.5186(2) 0.60037(13) 0.0347(7) Uani 1 1 d . . . . .
H34 H 0.960227 0.536894 0.583760 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2901(3) 0.2638(2) 0.74237(12) 0.0315(6) Uani 1 1 d . . . . .
H28A H 0.371516 0.221607 0.747329 0.038 Uiso 1 1 calc R U . . .
H28B H 0.223892 0.255452 0.771551 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2781(3) 0.3309(2) 0.30447(12) 0.0327(6) Uani 1 1 d . . . . .
H9A H 0.213200 0.300898 0.279536 0.039 Uiso 1 1 calc R U . . .
H9B H 0.363708 0.351438 0.285895 0.039 Uiso 1 1 calc R U . . .
C4 C -0.4591(3) 0.5001(2) 0.39058(13) 0.0360(7) Uani 1 1 d . . . . .
H4 H -0.555654 0.513563 0.395980 0.043 Uiso 1 1 calc R U . . .
C33 C 0.7680(4) 0.4755(2) 0.57142(12) 0.0344(7) Uani 1 1 d . . . . .
H33 H 0.779881 0.466438 0.535295 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2068(3) 0.2877(2) 0.39177(11) 0.0292(6) Uani 1 1 d . . . . .
H11A H 0.112861 0.262379 0.383188 0.035 Uiso 1 1 calc R U . . .
H11B H 0.235836 0.264265 0.426224 0.035 Uiso 1 1 calc R U . . .
C36 C 0.9729(3) 0.5848(2) 0.68612(15) 0.0387(7) Uani 1 1 d . . . . .
H36A H 0.935699 0.601533 0.720244 0.058 Uiso 1 1 calc R U . . .
H36B H 1.002437 0.641735 0.667934 0.058 Uiso 1 1 calc R U . . .
H36C H 1.053753 0.543039 0.690290 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3157(3) 0.2625(2) 0.34990(12) 0.0322(6) Uani 1 1 d . . . . .
H10A H 0.306151 0.196390 0.339018 0.039 Uiso 1 1 calc R U . . .
H10B H 0.412586 0.273330 0.362451 0.039 Uiso 1 1 calc R U . . .
C5 C -0.3870(4) 0.4422(3) 0.42568(13) 0.0374(7) Uani 1 1 d . . . . .
H5 H -0.435313 0.417163 0.454686 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2168(4) 0.2450(2) 0.68975(14) 0.0393(7) Uani 1 1 d . . . . .
H29A H 0.285541 0.226884 0.662791 0.047 Uiso 1 1 calc R U . . .
H29B H 0.144687 0.195329 0.692893 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1493(3) 0.3410(2) 0.67770(13) 0.0334(6) Uani 1 1 d . . . . .
H30A H 0.129127 0.346972 0.640256 0.040 Uiso 1 1 calc R U . . .
H30B H 0.060650 0.348996 0.697220 0.040 Uiso 1 1 calc R U . . .
C37 C -0.4639(4) 0.6037(3) 0.30908(15) 0.0441(8) Uani 1 1 d . . . . .
H37A H -0.394554 0.641363 0.290301 0.066 Uiso 1 1 calc R U . . .
H37B H -0.527205 0.645192 0.328274 0.066 Uiso 1 1 calc R U . . .
H37C H -0.518315 0.566323 0.284425 0.066 Uiso 1 1 calc R U . . .
H3A H 0.322(5) 0.370(3) 0.5112(18) 0.074(17) Uiso 1 1 d D . . . .
H3B H 0.1786(14) 0.338(3) 0.5245(15) 0.055(11) Uiso 1 1 d 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
O2 C26 1.215(3) . ?
O1 C7 1.220(3) . ?
N4 C24 1.332(3) . ?
N4 C20 1.354(3) . ?
N5 C26 1.366(3) . ?
N5 C31 1.421(3) . ?
N5 C25 1.460(3) . ?
N1 C7 1.363(3) . ?
N1 C12 1.470(3) . ?
N1 C1 1.433(4) . ?
N3 C21 1.351(3) . ?
N3 C13 1.328(3) . ?
N2 C12 1.451(4) . ?
N2 C8 1.473(4) . ?
N2 C11 1.481(4) . ?
N6 C25 1.484(3) . ?
N6 C27 1.474(4) . ?
N6 C30 1.477(4) . ?
O3 H3A 0.851(14) . ?
O3 H3B 0.839(10) . ?
C24 C23 1.409(4) . ?
C24 C25 1.513(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.364(4) . ?
C19 C20 1.412(4) . ?
C19 C22 1.423(4) . ?
C19 C18 1.431(4) . ?
C26 C27 1.512(4) . ?
C20 C21 1.455(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.400(4) . ?
C14 C15 1.373(4) . ?
C21 C16 1.410(4) . ?
C22 H22 0.9300 . ?
C7 C8 1.530(4) . ?
C13 C12 1.521(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(4) . ?
C16 C17 1.435(4) . ?
O4 H4A 0.8503 . ?
O4 H4B 0.8499 . ?
C12 H12 0.9800 . ?
C00O H00O 0.9300 . ?
C00O C31 1.387(4) . ?
C00O C35 1.389(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.381(4) . ?
C2 C3 1.396(4) . ?
C1 C6 1.392(4) . ?
C31 C32 1.393(4) . ?
C25 H25 0.9800 . ?
C35 C34 1.399(4) . ?
C35 C36 1.507(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.359(4) . ?
C17 H17 0.9300 . ?
C27 H27 0.9800 . ?
C27 C28 1.536(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.400(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C3 C4 1.395(4) . ?
C3 C37 1.501(4) . ?
C8 H8 0.9800 . ?
C8 C9 1.543(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.521(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.536(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(5) . ?
C33 H33 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.509(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 H5 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.516(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 N4 C20 117.7(2) . . ?
C26 N5 C31 125.5(2) . . ?
C26 N5 C25 112.1(2) . . ?
C31 N5 C25 122.3(2) . . ?
C7 N1 C12 111.2(2) . . ?
C7 N1 C1 126.3(2) . . ?
C1 N1 C12 122.1(2) . . ?
C13 N3 C21 118.0(2) . . ?
C12 N2 C8 105.6(2) . . ?
C12 N2 C11 113.0(2) . . ?
C8 N2 C11 104.0(2) . . ?
C27 N6 C25 107.7(2) . . ?
C27 N6 C30 106.2(2) . . ?
C30 N6 C25 111.4(2) . . ?
H3A O3 H3B 119(5) . . ?
N4 C24 C23 123.1(2) . . ?
N4 C24 C25 114.9(2) . . ?
C23 C24 C25 122.0(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.5(2) . . ?
C22 C23 H23 120.3 . . ?
C20 C19 C22 117.1(2) . . ?
C20 C19 C18 120.0(2) . . ?
C22 C19 C18 122.9(2) . . ?
O2 C26 N5 127.0(3) . . ?
O2 C26 C27 125.3(2) . . ?
N5 C26 C27 107.8(2) . . ?
N4 C20 C19 123.4(2) . . ?
N4 C20 C21 117.4(2) . . ?
C19 C20 C21 119.2(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.5(2) . . ?
N3 C21 C20 117.7(2) . . ?
N3 C21 C16 123.5(2) . . ?
C16 C21 C20 118.8(2) . . ?
C23 C22 C19 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C19 C22 H22 120.4 . . ?
O1 C7 N1 127.2(3) . . ?
O1 C7 C8 126.4(3) . . ?
N1 C7 C8 106.4(2) . . ?
N3 C13 C14 122.8(3) . . ?
N3 C13 C12 113.5(2) . . ?
C14 C13 C12 123.6(2) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C21 C16 C15 116.8(2) . . ?
C21 C16 C17 120.4(2) . . ?
C15 C16 C17 122.8(3) . . ?
H4A O4 H4B 104.5 . . ?
N1 C12 C13 112.1(2) . . ?
N1 C12 H12 109.8 . . ?
N2 C12 N1 104.8(2) . . ?
N2 C12 C13 110.3(2) . . ?
N2 C12 H12 109.8 . . ?
C13 C12 H12 109.8 . . ?
C31 C00O H00O 119.8 . . ?
C35 C00O H00O 119.8 . . ?
C35 C00O C31 120.4(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C1 N1 120.4(2) . . ?
C2 C1 C6 120.8(3) . . ?
C6 C1 N1 118.7(3) . . ?
C00O C31 N5 119.6(2) . . ?
C00O C31 C32 120.6(3) . . ?
C32 C31 N5 119.8(2) . . ?
N5 C25 N6 104.5(2) . . ?
N5 C25 C24 112.0(2) . . ?
N5 C25 H25 109.7 . . ?
N6 C25 C24 111.2(2) . . ?
N6 C25 H25 109.7 . . ?
C24 C25 H25 109.7 . . ?
C00O C35 C34 118.9(3) . . ?
C00O C35 C36 120.2(3) . . ?
C34 C35 C36 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
N6 C27 C26 105.5(2) . . ?
N6 C27 H27 109.6 . . ?
N6 C27 C28 107.7(2) . . ?
C26 C27 H27 109.6 . . ?
C26 C27 C28 114.7(2) . . ?
C28 C27 H27 109.6 . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.6(3) . . ?
C5 C6 H6 120.7 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 H32 120.5 . . ?
C2 C3 C37 119.7(3) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 C37 121.2(3) . . ?
N2 C8 C7 104.5(2) . . ?
N2 C8 H8 110.3 . . ?
N2 C8 C9 106.7(2) . . ?
C7 C8 H8 110.3 . . ?
C7 C8 C9 114.6(2) . . ?
C9 C8 H8 110.3 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C27 C28 H28A 111.1 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 C27 103.4(2) . . ?
C29 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 C8 103.2(2) . . ?
C10 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
N2 C11 H11A 111.4 . . ?
N2 C11 H11B 111.4 . . ?
N2 C11 C10 101.7(2) . . ?
H11A C11 H11B 109.3 . . ?
C10 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 C10 H10A 111.1 . . ?
C9 C10 H10B 111.2 . . ?
C11 C10 C9 103.2(2) . . ?
C11 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C28 C29 H29A 111.4 . . ?
C28 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C30 C29 C28 102.1(3) . . ?
C30 C29 H29A 111.4 . . ?
C30 C29 H29B 111.3 . . ?
N6 C30 C29 105.3(2) . . ?
N6 C30 H30A 110.7 . . ?
N6 C30 H30B 110.7 . . ?
C29 C30 H30A 110.6 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C3 C37 H37A 109.5 . . ?
C3 C37 H37B 109.5 . . ?
C3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C26 C27 N6 -180.0(3) . . . . ?
O2 C26 C27 C28 -61.6(4) . . . . ?
O1 C7 C8 N2 -165.3(3) . . . . ?
O1 C7 C8 C9 -48.9(4) . . . . ?
N4 C24 C23 C22 -1.3(4) . . . . ?
N4 C24 C25 N5 132.0(2) . . . . ?
N4 C24 C25 N6 -111.6(2) . . . . ?
N4 C20 C21 N3 7.4(4) . . . . ?
N4 C20 C21 C16 -173.9(3) . . . . ?
N5 C26 C27 N6 -0.9(3) . . . . ?
N5 C26 C27 C28 117.5(3) . . . . ?
N5 C31 C32 C33 -179.0(3) . . . . ?
N1 C7 C8 N2 15.2(3) . . . . ?
N1 C7 C8 C9 131.6(3) . . . . ?
N1 C1 C6 C5 179.3(3) . . . . ?
N3 C21 C16 C15 -3.9(4) . . . . ?
N3 C21 C16 C17 174.8(3) . . . . ?
N3 C13 C12 N1 158.7(2) . . . . ?
N3 C13 C12 N2 -84.9(3) . . . . ?
N2 C8 C9 C10 1.4(3) . . . . ?
N2 C11 C10 C9 -43.5(3) . . . . ?
N6 C27 C28 C29 17.7(3) . . . . ?
C24 N4 C20 C19 1.3(4) . . . . ?
C24 N4 C20 C21 -179.9(2) . . . . ?
C24 C23 C22 C19 0.0(4) . . . . ?
C23 C24 C25 N5 -49.9(3) . . . . ?
C23 C24 C25 N6 66.5(3) . . . . ?
C19 C20 C21 N3 -173.8(2) . . . . ?
C19 C20 C21 C16 4.9(4) . . . . ?
C19 C18 C17 C16 1.6(5) . . . . ?
C26 N5 C31 C00O -44.3(4) . . . . ?
C26 N5 C31 C32 137.3(3) . . . . ?
C26 N5 C25 N6 15.3(3) . . . . ?
C26 N5 C25 C24 135.7(2) . . . . ?
C26 C27 C28 C29 -99.5(3) . . . . ?
C20 N4 C24 C23 0.7(4) . . . . ?
C20 N4 C24 C25 178.7(2) . . . . ?
C20 C19 C22 C23 1.7(4) . . . . ?
C20 C19 C18 C17 -0.4(4) . . . . ?
C20 C21 C16 C15 177.4(2) . . . . ?
C20 C21 C16 C17 -3.8(4) . . . . ?
C14 C13 C12 N1 -24.3(4) . . . . ?
C14 C13 C12 N2 92.1(3) . . . . ?
C14 C15 C16 C21 2.8(4) . . . . ?
C14 C15 C16 C17 -175.9(3) . . . . ?
C21 N3 C13 C14 1.8(4) . . . . ?
C21 N3 C13 C12 178.9(2) . . . . ?
C21 C16 C17 C18 0.6(5) . . . . ?
C22 C19 C20 N4 -2.5(4) . . . . ?
C22 C19 C20 C21 178.8(2) . . . . ?
C22 C19 C18 C17 177.9(3) . . . . ?
C7 N1 C12 N2 -18.0(3) . . . . ?
C7 N1 C12 C13 101.7(3) . . . . ?
C7 N1 C1 C2 -34.1(4) . . . . ?
C7 N1 C1 C6 146.6(3) . . . . ?
C7 C8 C9 C10 -113.8(3) . . . . ?
C13 N3 C21 C20 -179.7(2) . . . . ?
C13 N3 C21 C16 1.7(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C15 C14 C13 N3 -2.8(5) . . . . ?
C15 C14 C13 C12 -179.6(3) . . . . ?
C15 C16 C17 C18 179.3(3) . . . . ?
C12 N1 C7 O1 -178.0(3) . . . . ?
C12 N1 C7 C8 1.5(3) . . . . ?
C12 N1 C1 C2 138.6(3) . . . . ?
C12 N1 C1 C6 -40.8(4) . . . . ?
C12 N2 C8 C7 -26.0(3) . . . . ?
C12 N2 C8 C9 -147.8(2) . . . . ?
C12 N2 C11 C10 158.8(2) . . . . ?
C00O C31 C32 C33 2.6(4) . . . . ?
C00O C35 C34 C33 1.5(4) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C1 N1 C7 O1 -4.6(4) . . . . ?
C1 N1 C7 C8 174.9(2) . . . . ?
C1 N1 C12 N2 168.4(2) . . . . ?
C1 N1 C12 C13 -71.9(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C1 C2 C3 C37 178.7(3) . . . . ?
C1 C6 C5 C4 0.3(5) . . . . ?
C31 N5 C26 O2 -5.3(5) . . . . ?
C31 N5 C26 C27 175.7(2) . . . . ?
C31 N5 C25 N6 -169.3(2) . . . . ?
C31 N5 C25 C24 -48.9(3) . . . . ?
C31 C00O C35 C34 0.5(4) . . . . ?
C31 C00O C35 C36 -180.0(3) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C25 N5 C26 O2 169.9(3) . . . . ?
C25 N5 C26 C27 -9.2(3) . . . . ?
C25 N5 C31 C00O 141.0(3) . . . . ?
C25 N5 C31 C32 -37.5(4) . . . . ?
C25 N6 C27 C26 10.2(3) . . . . ?
C25 N6 C27 C28 -112.8(2) . . . . ?
C25 N6 C30 C29 88.2(3) . . . . ?
C25 C24 C23 C22 -179.3(3) . . . . ?
C35 C00O C31 N5 179.0(2) . . . . ?
C35 C00O C31 C32 -2.6(4) . . . . ?
C35 C34 C33 C32 -1.6(5) . . . . ?
C18 C19 C20 N4 175.9(3) . . . . ?
C18 C19 C20 C21 -2.8(4) . . . . ?
C18 C19 C22 C23 -176.6(3) . . . . ?
C27 N6 C25 N5 -15.2(3) . . . . ?
C27 N6 C25 C24 -136.1(2) . . . . ?
C27 N6 C30 C29 -28.8(3) . . . . ?
C27 C28 C29 C30 -34.2(3) . . . . ?
C3 C2 C1 N1 -179.5(2) . . . . ?
C3 C2 C1 C6 -0.2(4) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C8 N2 C12 N1 26.9(3) . . . . ?
C8 N2 C12 C13 -93.9(2) . . . . ?
C8 N2 C11 C10 44.8(3) . . . . ?
C8 C9 C10 C11 25.7(3) . . . . ?
C28 C29 C30 N6 39.5(3) . . . . ?
C11 N2 C12 N1 -86.2(3) . . . . ?
C11 N2 C12 C13 153.0(2) . . . . ?
C11 N2 C8 C7 93.2(3) . . . . ?
C11 N2 C8 C9 -28.5(3) . . . . ?
C36 C35 C34 C33 -178.0(3) . . . . ?
C30 N6 C25 N5 -131.3(2) . . . . ?
C30 N6 C25 C24 107.7(3) . . . . ?
C30 N6 C27 C26 129.6(2) . . . . ?
C30 N6 C27 C28 6.7(3) . . . . ?
C37 C3 C4 C5 -178.4(3) . . . . ?

_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 2.000
_oxdiff_exptl_absorpt_empirical_full_min 0.431
