# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2022

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

data_exp_309
_database_code_depnum_ccdc_archive 'CCDC 2017949'
loop_
_audit_author_name
_audit_author_address
'SYED ANWARHUSSAINI'
;BITS Pilani Hyderabad Campus 
India
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2022-02-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-10
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H30 N6 O2, C3 H7 N O, 4(H2 O)'
_chemical_formula_sum            'C29 H45 N7 O7'
_chemical_formula_weight         603.72
_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                   7.8041(2)
_cell_length_b                   13.6190(3)
_cell_length_c                   15.8558(4)
_cell_angle_alpha                89.9093(19)
_cell_angle_beta                 84.267(2)
_cell_angle_gamma                76.169(2)
_cell_volume                     1627.74(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.7180
_cell_measurement_theta_min      3.7270
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22901
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.541
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  69.00   0.50   15.00    --    0.00  57.00-180.00  184
  2  ω    -88.00 -24.00   0.50   15.00    --    0.00 -37.00-180.00  128
  3  ω    -18.00  89.00   0.50   15.00    --    0.00  37.00  60.00  214
  4  ω     11.00  87.00   0.50   15.00    --    0.00  57.00 -90.00  152
  5  ω    -79.00 -21.00   0.50   15.00    --    0.00 -57.00  60.00  116
  6  ω    -79.00 -54.00   0.50   15.00    --    0.00 -19.00-180.00   50
  7  ω    -17.00   8.00   0.50   15.00    --    0.00 -19.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0173990000
_diffrn_orient_matrix_UB_12      -0.0014445000
_diffrn_orient_matrix_UB_13      -0.0448091000
_diffrn_orient_matrix_UB_21      0.0792259000
_diffrn_orient_matrix_UB_22      0.0158608000
_diffrn_orient_matrix_UB_23      0.0035907000
_diffrn_orient_matrix_UB_31      0.0476961000
_diffrn_orient_matrix_UB_32      -0.0512338000
_diffrn_orient_matrix_UB_33      0.0012886000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                6188
_reflns_number_total             6634
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.031
_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)+(0.0605P)²+1.1598P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4A), O5(H5A,H5B), O6(H6A), O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 C16(H16), C24(H24)
2.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C25(H25A,H25B), C26(H26A,H26B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C27(H27)
2.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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
O1 O 1.33691(14) 0.41950(8) 0.45415(7) 0.0246(2) Uani 1 1 d . . . . .
O2 O 0.50323(13) 1.11371(7) 0.47274(6) 0.0210(2) Uani 1 1 d . . . . .
N1 N 1.0694(2) 0.57936(10) -0.19427(8) 0.0304(3) Uani 1 1 d . . . . .
N2 N 1.01853(19) 0.91188(10) -0.20256(8) 0.0258(3) Uani 1 1 d . . . . .
N3 N 1.07251(14) 0.69039(8) 0.28620(7) 0.0142(2) Uani 1 1 d . . . . .
N4 N 1.27095(15) 0.49810(9) 0.33253(7) 0.0180(2) Uani 1 1 d . . . . .
N5 N 0.82783(14) 0.82790(8) 0.29098(7) 0.0144(2) Uani 1 1 d . . . . .
N6 N 0.61042(15) 1.01649(9) 0.35452(7) 0.0187(2) Uani 1 1 d . . . . .
C1 C 1.00882(18) 0.75375(10) -0.02594(8) 0.0165(3) Uani 1 1 d . . . . .
C2 C 1.01853(18) 0.66454(10) 0.02042(9) 0.0180(3) Uani 1 1 d . . . . .
H2 H 1.0373 0.6029 -0.0085 0.022 Uiso 1 1 calc R U . . .
C3 C 1.00073(18) 0.66698(10) 0.10809(8) 0.0166(3) Uani 1 1 d . . . . .
H3 H 1.0074 0.6071 0.1373 0.020 Uiso 1 1 calc R U . . .
C4 C 0.97267(17) 0.75862(10) 0.15350(8) 0.0150(3) Uani 1 1 d . . . . .
C5 C 0.96155(18) 0.84800(10) 0.10804(8) 0.0164(3) Uani 1 1 d . . . . .
H5 H 0.9420 0.9095 0.1372 0.020 Uiso 1 1 calc R U . . .
C6 C 0.97931(19) 0.84578(10) 0.02045(9) 0.0181(3) Uani 1 1 d . . . . .
H6 H 0.9717 0.9059 -0.0085 0.022 Uiso 1 1 calc R U . . .
C7 C 1.02835(19) 0.75039(10) -0.11807(8) 0.0188(3) Uani 1 1 d . . . . .
C8 C 1.0522(2) 0.65774(11) -0.16198(8) 0.0207(3) Uani 1 1 d . . . . .
C9 C 1.02283(19) 0.83832(11) -0.16516(8) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.95636(17) 0.75952(10) 0.24696(8) 0.0141(3) Uani 1 1 d . . . . .
C11 C 1.25797(17) 0.65117(10) 0.25038(8) 0.0157(3) Uani 1 1 d . . . . .
H11A H 1.3357 0.6764 0.2843 0.019 Uiso 1 1 calc R U . . .
H11B H 1.2733 0.6756 0.1933 0.019 Uiso 1 1 calc R U . . .
C12 C 1.31005(18) 0.53554(10) 0.24812(9) 0.0183(3) Uani 1 1 d . . . . .
H12A H 1.2444 0.5099 0.2080 0.022 Uiso 1 1 calc R U . . .
H12B H 1.4356 0.5119 0.2298 0.022 Uiso 1 1 calc R U . . .
C13 C 1.08508(18) 0.53577(10) 0.36575(9) 0.0181(3) Uani 1 1 d . . . . .
H13A H 1.0659 0.5091 0.4218 0.022 Uiso 1 1 calc R U . . .
H13B H 1.0101 0.5120 0.3292 0.022 Uiso 1 1 calc R U . . .
C14 C 1.03322(17) 0.65105(10) 0.37103(8) 0.0160(3) Uani 1 1 d . . . . .
H14A H 0.9078 0.6745 0.3897 0.019 Uiso 1 1 calc R U . . .
H14B H 1.0996 0.6753 0.4116 0.019 Uiso 1 1 calc R U . . .
C15 C 1.38738(18) 0.43971(10) 0.38107(9) 0.0186(3) Uani 1 1 d . . . . .
C16 C 1.57383(19) 0.39856(11) 0.34409(10) 0.0239(3) Uani 1 1 d . . . . .
H16 H 1.6036 0.4143 0.2849 0.029 Uiso 1 1 calc R U . . .
C17 C 1.66944(19) 0.29626(11) 0.37466(10) 0.0240(3) Uani 1 1 d . . . . .
H17A H 1.6043 0.2627 0.4160 0.029 Uiso 1 1 calc R U . . .
H17B H 1.7528 0.2513 0.3340 0.029 Uiso 1 1 calc R U . . .
C18 C 1.7183(2) 0.38870(12) 0.40273(12) 0.0303(4) Uani 1 1 d . . . . .
H18A H 1.8315 0.3999 0.3792 0.036 Uiso 1 1 calc R U . . .
H18B H 1.6830 0.4114 0.4612 0.036 Uiso 1 1 calc R U . . .
C19 C 0.83555(17) 0.86155(10) 0.37862(8) 0.0163(3) Uani 1 1 d . . . . .
H19A H 0.9546 0.8366 0.3948 0.020 Uiso 1 1 calc R U . . .
H19B H 0.7549 0.8344 0.4172 0.020 Uiso 1 1 calc R U . . .
C20 C 0.78422(18) 0.97673(10) 0.38475(9) 0.0188(3) Uani 1 1 d . . . . .
H20A H 0.7811 0.9985 0.4432 0.023 Uiso 1 1 calc R U . . .
H20B H 0.8727 1.0035 0.3510 0.023 Uiso 1 1 calc R U . . .
C21 C 0.60232(18) 0.98395(10) 0.26741(9) 0.0183(3) Uani 1 1 d . . . . .
H21A H 0.6826 1.0117 0.2291 0.022 Uiso 1 1 calc R U . . .
H21B H 0.4831 1.0091 0.2515 0.022 Uiso 1 1 calc R U . . .
C22 C 0.65361(17) 0.86885(10) 0.25983(9) 0.0168(3) Uani 1 1 d . . . . .
H22A H 0.5644 0.8417 0.2925 0.020 Uiso 1 1 calc R U . . .
H22B H 0.6581 0.8481 0.2010 0.020 Uiso 1 1 calc R U . . .
C23 C 0.48032(18) 1.08247(10) 0.40264(9) 0.0179(3) Uani 1 1 d . . . . .
C24 C 0.30579(19) 1.11658(11) 0.36649(10) 0.0232(3) Uani 1 1 d . . . . .
H24 H 0.2527 1.0630 0.3480 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2738(2) 1.21126(12) 0.31606(11) 0.0308(4) Uani 1 1 d . . . . .
H25A H 0.3675 1.2472 0.3091 0.037 Uiso 1 1 calc R U . . .
H25B H 0.2060 1.2134 0.2678 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1787(2) 1.21162(13) 0.40175(11) 0.0320(4) Uani 1 1 d . . . . .
H26A H 0.0529 1.2139 0.4057 0.038 Uiso 1 1 calc R U . . .
H26B H 0.2145 1.2477 0.4470 0.038 Uiso 1 1 calc R U . . .
O3 O 0.5725(2) 0.13927(15) -0.10130(10) 0.0591(4) Uani 1 1 d . . . . .
N7 N 0.4918(2) 0.23029(17) 0.02067(11) 0.0515(5) Uani 1 1 d . . . . .
C27 C 0.5123(3) 0.2230(2) -0.06311(13) 0.0483(5) Uani 1 1 d . . . . .
H27 H 0.4814 0.2813 -0.0944 0.058 Uiso 1 1 calc R U . . .
C28 C 0.5338(4) 0.1457(3) 0.07333(18) 0.0861(10) Uani 1 1 d . . . . .
H28A H 0.5926 0.0869 0.0392 0.129 Uiso 1 1 calc R U . . .
H28B H 0.4267 0.1347 0.1029 0.129 Uiso 1 1 calc R U . . .
H28C H 0.6106 0.1581 0.1136 0.129 Uiso 1 1 calc R U . . .
C29 C 0.4261(4) 0.3288(3) 0.0632(2) 0.0960(12) Uani 1 1 d . . . . .
H29A H 0.5166 0.3436 0.0944 0.144 Uiso 1 1 calc R U . . .
H29B H 0.3230 0.3280 0.1015 0.144 Uiso 1 1 calc R U . . .
H29C H 0.3953 0.3798 0.0218 0.144 Uiso 1 1 calc R U . . .
O4 O 0.22017(15) 0.90479(9) 0.25457(7) 0.0266(2) Uani 1 1 d G . . . .
H4A H 0.2907 0.8871 0.2099 0.040 Uiso 1 1 d G U . . .
H4B H 0.144(3) 0.9581(19) 0.2429(15) 0.050(7) Uiso 1 1 d . . . . .
O5 O 0.27119(15) 0.83432(9) 0.41799(7) 0.0276(2) Uani 1 1 d G . . . .
H5A H 0.3271 0.8665 0.4468 0.041 Uiso 1 1 d G U . . .
H5B H 0.2638 0.8648 0.3712 0.041 Uiso 1 1 d G U . . .
O6 O 0.56714(19) 0.66727(10) 0.39724(7) 0.0364(3) Uani 1 1 d G . . . .
H6A H 0.5879 0.6359 0.4429 0.055 Uiso 1 1 d G U . . .
H6B H 0.473(4) 0.714(2) 0.4084(16) 0.058(7) Uiso 1 1 d . . . . .
O7 O 0.68153(16) 0.61976(9) 0.22985(8) 0.0329(3) Uani 1 1 d G . . . .
H7A H 0.7553 0.5628 0.2212 0.049 Uiso 1 1 d G U . . .
H7B H 0.6528 0.6300 0.2828 0.049 Uiso 1 1 d G 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
O1 C15 1.2382(18) . ?
O2 C23 1.2353(18) . ?
N1 C8 1.157(2) . ?
N2 C9 1.159(2) . ?
N3 C10 1.3409(17) . ?
N3 C11 1.4730(16) . ?
N3 C14 1.4778(16) . ?
N4 C12 1.4612(17) . ?
N4 C13 1.4618(17) . ?
N4 C15 1.3575(18) . ?
N5 C10 1.3326(17) . ?
N5 C19 1.4753(16) . ?
N5 C22 1.4745(16) . ?
N6 C20 1.4630(17) . ?
N6 C21 1.4632(17) . ?
N6 C23 1.3533(18) . ?
C1 C2 1.4094(19) . ?
C1 C6 1.4128(19) . ?
C1 C7 1.4530(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.3827(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.4017(18) . ?
C4 C5 1.4029(18) . ?
C4 C10 1.4745(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.3815(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.4057(19) . ?
C7 C9 1.4045(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5288(18) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5250(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.489(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.5186(19) . ?
C16 C18 1.513(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.481(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.5241(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.5240(18) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.501(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.499(2) . ?
C24 C26 1.500(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.481(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O3 C27 1.256(3) . ?
N7 C27 1.323(3) . ?
N7 C28 1.415(4) . ?
N7 C29 1.457(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O4 H4A 0.8496 . ?
O4 H4B 0.85(3) . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8500 . ?
O6 H6A 0.8499 . ?
O6 H6B 0.86(3) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?

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
C10 N3 C11 122.42(11) . . ?
C10 N3 C14 124.29(11) . . ?
C11 N3 C14 113.17(10) . . ?
C12 N4 C13 112.46(11) . . ?
C15 N4 C12 127.28(12) . . ?
C15 N4 C13 120.17(11) . . ?
C10 N5 C19 124.28(11) . . ?
C10 N5 C22 122.53(11) . . ?
C22 N5 C19 112.84(10) . . ?
C20 N6 C21 112.89(11) . . ?
C23 N6 C20 121.02(12) . . ?
C23 N6 C21 125.89(12) . . ?
C2 C1 C6 117.55(12) . . ?
C2 C1 C7 120.81(12) . . ?
C6 C1 C7 121.64(12) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.20(12) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.78(12) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.53(12) . . ?
C3 C4 C10 119.99(12) . . ?
C5 C4 C10 121.48(12) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.81(12) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.12(12) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C1 119.97(12) . . ?
C9 C7 C1 121.48(12) . . ?
C9 C7 C8 118.55(12) . . ?
N1 C8 C7 176.51(15) . . ?
N2 C9 C7 178.65(15) . . ?
N3 C10 C4 118.73(11) . . ?
N5 C10 N3 121.11(12) . . ?
N5 C10 C4 120.15(11) . . ?
N3 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
N3 C11 C12 111.52(11) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N4 C12 C11 109.58(11) . . ?
N4 C12 H12A 109.8 . . ?
N4 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N4 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
N4 C13 C14 111.32(11) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N3 C14 C13 108.67(10) . . ?
N3 C14 H14A 110.0 . . ?
N3 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
O1 C15 N4 120.02(13) . . ?
O1 C15 C16 121.05(13) . . ?
N4 C15 C16 118.91(12) . . ?
C15 C16 H16 117.0 . . ?
C15 C16 C17 116.98(12) . . ?
C15 C16 C18 117.53(14) . . ?
C17 C16 H16 117.0 . . ?
C18 C16 H16 117.0 . . ?
C18 C16 C17 58.48(10) . . ?
C16 C17 H17A 117.7 . . ?
C16 C17 H17B 117.7 . . ?
H17A C17 H17B 114.8 . . ?
C18 C17 C16 60.58(10) . . ?
C18 C17 H17A 117.7 . . ?
C18 C17 H17B 117.7 . . ?
C16 C18 H18A 117.7 . . ?
C16 C18 H18B 117.7 . . ?
C17 C18 C16 60.94(10) . . ?
C17 C18 H18A 117.7 . . ?
C17 C18 H18B 117.7 . . ?
H18A C18 H18B 114.8 . . ?
N5 C19 H19A 109.7 . . ?
N5 C19 H19B 109.7 . . ?
N5 C19 C20 109.68(11) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
N6 C20 C19 110.76(11) . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N6 C21 H21A 109.6 . . ?
N6 C21 H21B 109.6 . . ?
N6 C21 C22 110.08(11) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
N5 C22 C21 110.82(11) . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O2 C23 N6 122.04(13) . . ?
O2 C23 C24 121.28(12) . . ?
N6 C23 C24 116.68(12) . . ?
C23 C24 H24 116.2 . . ?
C25 C24 C23 118.44(13) . . ?
C25 C24 H24 116.2 . . ?
C25 C24 C26 59.19(11) . . ?
C26 C24 C23 118.68(13) . . ?
C26 C24 H24 116.2 . . ?
C24 C25 H25A 117.7 . . ?
C24 C25 H25B 117.7 . . ?
H25A C25 H25B 114.8 . . ?
C26 C25 C24 60.43(10) . . ?
C26 C25 H25A 117.7 . . ?
C26 C25 H25B 117.7 . . ?
C24 C26 H26A 117.7 . . ?
C24 C26 H26B 117.7 . . ?
C25 C26 C24 60.38(11) . . ?
C25 C26 H26A 117.7 . . ?
C25 C26 H26B 117.7 . . ?
H26A C26 H26B 114.9 . . ?
C27 N7 C28 123.1(2) . . ?
C27 N7 C29 120.3(3) . . ?
C28 N7 C29 116.6(3) . . ?
O3 C27 N7 121.5(2) . . ?
O3 C27 H27 119.3 . . ?
N7 C27 H27 119.3 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H4A O4 H4B 106.8 . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 107.2 . . ?
H7A O7 H7B 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
O1 C15 C16 C17 30.4(2) . . . . ?
O1 C15 C16 C18 -36.2(2) . . . . ?
O2 C23 C24 C25 87.42(18) . . . . ?
O2 C23 C24 C26 19.0(2) . . . . ?
N3 C11 C12 N4 -53.53(14) . . . . ?
N4 C13 C14 N3 55.95(14) . . . . ?
N4 C15 C16 C17 -147.84(14) . . . . ?
N4 C15 C16 C18 145.50(13) . . . . ?
N5 C19 C20 N6 55.06(14) . . . . ?
N6 C21 C22 N5 -54.13(14) . . . . ?
N6 C23 C24 C25 -92.31(16) . . . . ?
N6 C23 C24 C26 -160.74(14) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C2 C1 C6 C5 0.3(2) . . . . ?
C2 C1 C7 C8 1.8(2) . . . . ?
C2 C1 C7 C9 -178.60(13) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C2 C3 C4 C10 -179.19(12) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C3 C4 C10 N3 45.21(18) . . . . ?
C3 C4 C10 N5 -134.61(13) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C5 C4 C10 N3 -134.50(13) . . . . ?
C5 C4 C10 N5 45.68(18) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
C6 C1 C7 C8 -178.09(13) . . . . ?
C6 C1 C7 C9 1.5(2) . . . . ?
C7 C1 C2 C3 179.77(13) . . . . ?
C7 C1 C6 C5 -179.78(13) . . . . ?
C10 N3 C11 C12 -129.01(13) . . . . ?
C10 N3 C14 C13 129.08(13) . . . . ?
C10 N5 C19 C20 131.35(13) . . . . ?
C10 N5 C22 C21 -131.18(13) . . . . ?
C10 C4 C5 C6 179.18(12) . . . . ?
C11 N3 C10 N5 -147.40(12) . . . . ?
C11 N3 C10 C4 32.79(18) . . . . ?
C11 N3 C14 C13 -54.84(14) . . . . ?
C12 N4 C13 C14 -58.82(15) . . . . ?
C12 N4 C15 O1 174.95(13) . . . . ?
C12 N4 C15 C16 -6.7(2) . . . . ?
C13 N4 C12 C11 56.25(15) . . . . ?
C13 N4 C15 O1 -1.1(2) . . . . ?
C13 N4 C15 C16 177.20(12) . . . . ?
C14 N3 C10 N5 28.33(19) . . . . ?
C14 N3 C10 C4 -151.48(12) . . . . ?
C14 N3 C11 C12 54.83(14) . . . . ?
C15 N4 C12 C11 -120.06(14) . . . . ?
C15 N4 C13 C14 117.79(13) . . . . ?
C15 C16 C17 C18 -107.23(16) . . . . ?
C15 C16 C18 C17 106.29(15) . . . . ?
C19 N5 C10 N3 24.14(19) . . . . ?
C19 N5 C10 C4 -156.04(12) . . . . ?
C19 N5 C22 C21 55.43(14) . . . . ?
C20 N6 C21 C22 56.19(15) . . . . ?
C20 N6 C23 O2 1.7(2) . . . . ?
C20 N6 C23 C24 -178.57(12) . . . . ?
C21 N6 C20 C19 -57.16(15) . . . . ?
C21 N6 C23 O2 -172.88(13) . . . . ?
C21 N6 C23 C24 6.8(2) . . . . ?
C22 N5 C10 N3 -148.48(12) . . . . ?
C22 N5 C10 C4 31.34(18) . . . . ?
C22 N5 C19 C20 -55.40(14) . . . . ?
C23 N6 C20 C19 127.60(13) . . . . ?
C23 N6 C21 C22 -128.85(14) . . . . ?
C23 C24 C25 C26 -108.21(15) . . . . ?
C23 C24 C26 C25 107.81(15) . . . . ?
C28 N7 C27 O3 -0.6(3) . . . . ?
C29 N7 C27 O3 178.4(2) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.747
_exptl_crystal_preparation       Luminescent
