# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_juan1cult
_database_code_depnum_ccdc_archive 'CCDC 1938403'
loop_
_audit_author_name
_audit_author_address
'Xiujuan Shi'
;HKUST
China
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2017-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H24 N4, 3(H2 O)'
_chemical_formula_sum            'C25 H30 N4 O3'
_chemical_formula_weight         434.53
_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      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                   6.6601(4)
_cell_length_b                   7.4588(4)
_cell_length_c                   23.5097(15)
_cell_angle_alpha                94.931(5)
_cell_angle_beta                 90.774(5)
_cell_angle_gamma                105.499(5)
_cell_volume                     1120.42(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2286
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1440
_cell_measurement_theta_min      3.7660
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5951
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.473
_diffrn_reflns_theta_min         3.777
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    106.00 178.00   1.00    2.00    --  107.97  45.00 150.00   72
  2  ω    -67.00  22.00   1.00    1.00    --  -40.57  37.00 150.00   89
  3  ω   -116.00 -16.00   1.00    1.00    --  -40.57 -37.00 -30.00  100
  4  ω    -96.00  -2.00   1.00    1.00    --  -40.57 125.00-150.00   94
  5  ω    101.00 148.00   1.00    2.00    --  107.97 120.00  90.00   47
  6  ω     78.00 176.00   1.00    2.00    --  107.97  61.00 -90.00   98
  7  ω     79.00 176.00   1.00    2.00    --  107.97  61.00-150.00   97
  8  ω     53.00 103.00   1.00    2.00    --  107.97 -94.00 -60.00   50
  9  ω     36.00 109.00   1.00    2.00    --  107.97 -94.00  30.00   73
 10  ω     39.00 121.00   1.00    2.00    --  107.97-125.00 -90.00   82
 11  ω     34.00 130.00   1.00    2.00    --  107.97 -61.00  60.00   96
 12  ω     24.00  50.00   1.00    2.00    --  107.97 -94.00 -60.00   26
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1140491000
_diffrn_orient_matrix_UB_12      -0.1644098000
_diffrn_orient_matrix_UB_13      -0.0430549000
_diffrn_orient_matrix_UB_21      0.1167193000
_diffrn_orient_matrix_UB_22      0.1017090000
_diffrn_orient_matrix_UB_23      -0.0491249000
_diffrn_orient_matrix_UB_31      0.1762751000
_diffrn_orient_matrix_UB_32      -0.0946889000
_diffrn_orient_matrix_UB_33      0.0080793000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3173
_reflns_number_total             3945
_reflns_odcompleteness_completeness 98.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.008
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0981
_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.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C22(H22), C23(H23), C25(H25),
 C26(H26), C31(H31), C32(H32), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
N1 N 0.1120(2) 0.2360(2) 0.44458(6) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.69087(19) 0.56401(18) 0.20483(5) 0.0173(3) Uani 1 1 d . . . . .
N3 N 0.7206(2) 0.59510(18) 0.08327(6) 0.0183(3) Uani 1 1 d . . . . .
N4 N 0.8245(2) -0.06574(19) 0.79007(6) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.2878(3) 0.2623(2) 0.45567(6) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.5044(2) 0.2876(2) 0.46988(7) 0.0175(3) Uani 1 1 d . . . . .
C3 C 0.6513(2) 0.3390(2) 0.43049(7) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.7879 0.3427 0.4437 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6426(2) 0.3892(2) 0.37269(7) 0.0174(3) Uani 1 1 d . . . . .
C5 C 0.4747(2) 0.4290(2) 0.34430(7) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.3479 0.4191 0.3634 0.022 Uiso 1 1 calc R . . . .
C6 C 0.4893(2) 0.4816(2) 0.28971(7) 0.0185(3) Uani 1 1 d . . . . .
H6 H 0.3720 0.5069 0.2720 0.022 Uiso 1 1 calc R . . . .
C7 C 0.6738(2) 0.4996(2) 0.25887(6) 0.0165(3) Uani 1 1 d . . . . .
C8 C 0.8408(2) 0.4572(2) 0.28683(7) 0.0205(3) Uani 1 1 d . . . . .
H8 H 0.9670 0.4649 0.2676 0.025 Uiso 1 1 calc R . . . .
C9 C 0.8240(2) 0.4046(2) 0.34184(7) 0.0202(3) Uani 1 1 d . . . . .
H9 H 0.9404 0.3776 0.3595 0.024 Uiso 1 1 calc R . . . .
C10 C 0.5083(2) 0.4963(2) 0.16497(7) 0.0214(3) Uani 1 1 d . . . . .
H10A H 0.3815 0.5069 0.1849 0.026 Uiso 1 1 calc R . . . .
H10B H 0.4908 0.3627 0.1524 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5317(2) 0.6065(2) 0.11325(7) 0.0224(3) Uani 1 1 d . . . . .
H11A H 0.4081 0.5563 0.0870 0.027 Uiso 1 1 calc R . . . .
H11B H 0.5402 0.7388 0.1254 0.027 Uiso 1 1 calc R . . . .
C12 C 0.8859(2) 0.5698(2) 0.17566(7) 0.0211(3) Uani 1 1 d . . . . .
H12A H 0.8931 0.4406 0.1646 0.025 Uiso 1 1 calc R . . . .
H12B H 1.0059 0.6314 0.2022 0.025 Uiso 1 1 calc R . . . .
C13 C 0.9002(2) 0.6746(2) 0.12307(7) 0.0242(4) Uani 1 1 d . . . . .
H13A H 0.9077 0.8071 0.1347 0.029 Uiso 1 1 calc R . . . .
H13B H 1.0298 0.6707 0.1035 0.029 Uiso 1 1 calc R . . . .
C14 C 0.7431(3) 0.7007(2) 0.03294(7) 0.0257(4) Uani 1 1 d . . . . .
H14A H 0.6168 0.6555 0.0083 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.8635 0.6836 0.0118 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.7642 0.8337 0.0451 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.5542(2) 0.2394(2) 0.52740(6) 0.0164(3) Uani 1 1 d . . . . .
C22 C 0.3959(2) 0.1549(2) 0.56308(7) 0.0187(3) Uani 1 1 d . . . . .
H22 H 0.2540 0.1334 0.5511 0.022 Uiso 1 1 calc R . . . .
C23 C 0.4445(2) 0.1022(2) 0.61595(7) 0.0189(3) Uani 1 1 d . . . . .
H23 H 0.3354 0.0471 0.6398 0.023 Uiso 1 1 calc R . . . .
C24 C 0.6515(2) 0.1294(2) 0.63416(7) 0.0168(3) Uani 1 1 d . . . . .
C25 C 0.8082(2) 0.2163(2) 0.59901(7) 0.0189(3) Uani 1 1 d . . . . .
H25 H 0.9501 0.2373 0.6109 0.023 Uiso 1 1 calc R . . . .
C26 C 0.7602(2) 0.2723(2) 0.54731(7) 0.0200(3) Uani 1 1 d . . . . .
H26 H 0.8699 0.3346 0.5248 0.024 Uiso 1 1 calc R . . . .
C31 C 0.6510(3) -0.0075(2) 0.78574(7) 0.0230(3) Uani 1 1 d . . . . .
H31 H 0.5663 -0.0118 0.8180 0.028 Uiso 1 1 calc R . . . .
C32 C 0.5880(2) 0.0586(2) 0.73702(7) 0.0205(3) Uani 1 1 d . . . . .
H32 H 0.4645 0.0992 0.7366 0.025 Uiso 1 1 calc R . . . .
C33 C 0.7083(2) 0.0646(2) 0.68856(7) 0.0181(3) Uani 1 1 d . . . . .
C34 C 0.8894(2) 0.0040(2) 0.69323(7) 0.0211(3) Uani 1 1 d . . . . .
H34 H 0.9767 0.0051 0.6616 0.025 Uiso 1 1 calc R . . . .
C35 C 0.9406(2) -0.0570(2) 0.74370(7) 0.0226(3) Uani 1 1 d . . . . .
H35 H 1.0655 -0.0951 0.7458 0.027 Uiso 1 1 calc R . . . .
O1W O 0.72989(18) 0.22433(16) 0.04904(5) 0.0258(3) Uani 1 1 d . . . . .
H1WA H 0.8383 0.2166 0.0670 0.039 Uiso 1 1 d G . . . .
H1WB H 0.7242 0.3359 0.0577 0.039 Uiso 1 1 d G . . . .
O2W O 1.08350(18) 0.18835(16) 0.10231(5) 0.0235(3) Uani 1 1 d . . . . .
H2WA H 1.0940 0.1635 0.1367 0.035 Uiso 1 1 d G . . . .
H2WB H 1.1513 0.1230 0.0835 0.035 Uiso 1 1 d G . . . .
O3W O 0.33806(19) -0.02716(18) 0.06058(5) 0.0267(3) Uani 1 1 d . . . . .
H3WA H 0.3181 -0.0933 0.0287 0.040 Uiso 1 1 d G . . . .
H3WB H 0.4565 0.0503 0.0582 0.040 Uiso 1 1 d G . . . .


_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
N1 C1 1.157(2) . ?
N2 C7 1.392(2) . ?
N2 C10 1.4736(19) . ?
N2 C12 1.469(2) . ?
N3 C11 1.469(2) . ?
N3 C13 1.4673(19) . ?
N3 C14 1.4646(19) . ?
N4 C31 1.345(2) . ?
N4 C35 1.341(2) . ?
C1 C2 1.435(2) . ?
C2 C3 1.359(2) . ?
C2 C21 1.484(2) . ?
C3 C4 1.445(2) . ?
C4 C5 1.405(2) . ?
C4 C9 1.401(2) . ?
C5 C6 1.371(2) . ?
C6 C7 1.416(2) . ?
C7 C8 1.405(2) . ?
C8 C9 1.381(2) . ?
C10 C11 1.512(2) . ?
C12 C13 1.510(2) . ?
C21 C22 1.405(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.395(2) . ?
C23 C24 1.395(2) . ?
C24 C25 1.395(2) . ?
C24 C33 1.484(2) . ?
C25 C26 1.379(2) . ?
C31 C32 1.387(2) . ?
C32 C33 1.399(2) . ?
C33 C34 1.402(2) . ?
C34 C35 1.377(2) . ?

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
C7 N2 C10 117.43(13) . . ?
C7 N2 C12 117.01(12) . . ?
C12 N2 C10 111.41(12) . . ?
C13 N3 C11 107.86(13) . . ?
C14 N3 C11 110.54(12) . . ?
C14 N3 C13 109.63(12) . . ?
C35 N4 C31 116.29(14) . . ?
N1 C1 C2 177.80(17) . . ?
C1 C2 C21 116.34(14) . . ?
C3 C2 C1 120.68(14) . . ?
C3 C2 C21 122.79(13) . . ?
C2 C3 C4 133.26(14) . . ?
C5 C4 C3 127.44(14) . . ?
C9 C4 C3 116.34(13) . . ?
C9 C4 C5 116.20(14) . . ?
C6 C5 C4 121.63(14) . . ?
C5 C6 C7 122.11(14) . . ?
N2 C7 C6 121.53(13) . . ?
N2 C7 C8 122.02(14) . . ?
C8 C7 C6 116.39(14) . . ?
C9 C8 C7 120.89(14) . . ?
C8 C9 C4 122.78(14) . . ?
N2 C10 C11 111.53(13) . . ?
N3 C11 C10 110.39(12) . . ?
N2 C12 C13 111.32(13) . . ?
N3 C13 C12 111.87(13) . . ?
C22 C21 C2 121.21(13) . . ?
C26 C21 C2 121.09(14) . . ?
C26 C21 C22 117.68(14) . . ?
C23 C22 C21 120.78(14) . . ?
C22 C23 C24 120.72(15) . . ?
C23 C24 C33 122.03(14) . . ?
C25 C24 C23 118.26(14) . . ?
C25 C24 C33 119.70(13) . . ?
C26 C25 C24 121.03(14) . . ?
C25 C26 C21 121.47(15) . . ?
N4 C31 C32 124.07(15) . . ?
C31 C32 C33 119.30(14) . . ?
C32 C33 C24 123.23(13) . . ?
C32 C33 C34 116.49(14) . . ?
C34 C33 C24 120.28(14) . . ?
C35 C34 C33 120.03(15) . . ?
N4 C35 C34 123.80(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O2W 0.85 1.89 2.7391(15) 175.7 .
O1W H1WB N3 0.85 1.98 2.8301(17) 176.0 .
O2W H2WA N4 0.85 2.05 2.8753(18) 164.2 2_756
O2W H2WB O3W 0.85 1.94 2.7660(16) 164.8 1_655
O3W H3WA O1W 0.85 1.98 2.8232(17) 174.2 2_655
O3W H3WB O1W 0.85 1.96 2.8095(17) 177.4 .

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
N2 C7 C8 C9 175.98(14) . . . . ?
N2 C10 C11 N3 58.21(17) . . . . ?
N2 C12 C13 N3 -56.24(18) . . . . ?
N4 C31 C32 C33 0.7(2) . . . . ?
C1 C2 C3 C4 4.3(3) . . . . ?
C1 C2 C21 C22 6.6(2) . . . . ?
C1 C2 C21 C26 -174.96(14) . . . . ?
C2 C3 C4 C5 12.0(3) . . . . ?
C2 C3 C4 C9 -169.72(17) . . . . ?
C2 C21 C22 C23 176.98(14) . . . . ?
C2 C21 C26 C25 -175.50(14) . . . . ?
C3 C2 C21 C22 -168.31(15) . . . . ?
C3 C2 C21 C26 10.1(2) . . . . ?
C3 C4 C5 C6 177.62(15) . . . . ?
C3 C4 C9 C8 -177.89(15) . . . . ?
C4 C5 C6 C7 -0.2(2) . . . . ?
C5 C4 C9 C8 0.6(2) . . . . ?
C5 C6 C7 N2 -176.07(14) . . . . ?
C5 C6 C7 C8 1.1(2) . . . . ?
C6 C7 C8 C9 -1.2(2) . . . . ?
C7 N2 C10 C11 168.17(13) . . . . ?
C7 N2 C12 C13 -169.42(13) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C9 C4 C5 C6 -0.7(2) . . . . ?
C10 N2 C7 C6 -40.9(2) . . . . ?
C10 N2 C7 C8 142.02(15) . . . . ?
C10 N2 C12 C13 51.54(17) . . . . ?
C11 N3 C13 C12 60.06(17) . . . . ?
C12 N2 C7 C6 -177.51(14) . . . . ?
C12 N2 C7 C8 5.5(2) . . . . ?
C12 N2 C10 C11 -52.97(17) . . . . ?
C13 N3 C11 C10 -60.52(17) . . . . ?
C14 N3 C11 C10 179.65(13) . . . . ?
C14 N3 C13 C12 -179.53(13) . . . . ?
C21 C2 C3 C4 179.07(15) . . . . ?
C21 C22 C23 C24 -1.1(2) . . . . ?
C22 C21 C26 C25 3.0(2) . . . . ?
C22 C23 C24 C25 2.1(2) . . . . ?
C22 C23 C24 C33 -176.27(14) . . . . ?
C23 C24 C25 C26 -0.7(2) . . . . ?
C23 C24 C33 C32 -32.4(2) . . . . ?
C23 C24 C33 C34 147.04(15) . . . . ?
C24 C25 C26 C21 -1.9(2) . . . . ?
C24 C33 C34 C35 -179.61(15) . . . . ?
C25 C24 C33 C32 149.19(15) . . . . ?
C25 C24 C33 C34 -31.3(2) . . . . ?
C26 C21 C22 C23 -1.5(2) . . . . ?
C31 N4 C35 C34 -1.1(2) . . . . ?
C31 C32 C33 C24 178.76(14) . . . . ?
C31 C32 C33 C34 -0.7(2) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C24 C25 C26 177.77(14) . . . . ?
C33 C34 C35 N4 1.1(3) . . . . ?
C35 N4 C31 C32 0.2(2) . . . . ?

_olex2_date_sample_data_collection 2017-08-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.838
