# Electronic Supplementary Material (ESI) for ChemComm.
# 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_uuz7z
_database_code_depnum_ccdc_archive 'CCDC 2133461'
loop_
_audit_author_name
_audit_author_address
'Stephen Moggach'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H28 N4 O6'
_chemical_formula_sum            'C24 H28 N4 O6'
_chemical_formula_weight         468.50
_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'
_chemical_absolute_configuration ad
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'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_diffrn_ambient_temperature      99.9(5)
_chemical_oxdiff_formula         'N4 O4 C26 H30'
_chemical_oxdiff_usercomment     'Hang for Heng'
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.
;

_cell_length_a                   11.40330(10)
_cell_length_b                   12.51500(10)
_cell_length_c                   16.42590(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2344.18(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24580
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.1960
_cell_measurement_theta_min      4.4600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 6 -1 0.0526
3 -4 9 0.0817
1 -8 -2 0.0614
-2 8 0 0.0506
-1 -8 -1 0.0572
-3 -8 0 0.0541
3 7 1 0.0484
-5 -6 1 0.0537
-5 1 -8 0.0842
5 6 0 0.0475
-6 -4 3 0.0556
-7 -2 3 0.0514
3 4 -8 0.1021
7 -1 -4 0.0494
-6 4 2 0.0494
4 -5 -6 0.0589
-2 6 6 0.0931
4 6 4 0.0765
-6 -4 -4 0.0734
7 1 -2 0.0462
-7 -1 1 0.0470
7 -1 -3 0.0503
-7 2 1 0.0467

_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0923 5.8782 -0.6841 0.5556 0.5260 0.6439
2.8634 -3.7616 8.5151 -0.0050 -0.0076 -1.0000
1.3212 -7.8573 -1.9286 -0.1705 -0.9161 -0.3630
-1.8381 7.8702 -0.2678 0.1523 0.8172 0.5558
-0.6794 -8.0674 -0.7879 0.1212 -0.9261 -0.3572
-2.7054 -7.5572 0.3238 0.4090 -0.8591 -0.3076
3.1633 7.3180 0.7826 -0.4223 0.8869 0.1872
-4.9179 -6.0486 0.6381 0.6819 -0.7194 -0.1325
-5.0023 0.6725 -7.8133 0.3212 -0.3378 0.8847
5.2507 5.7183 0.2359 -0.6876 0.7254 0.0309
-5.9828 -4.3635 2.5583 0.8713 -0.4738 -0.1277
-7.0394 -1.5382 2.5881 0.9798 -0.1820 0.0829
2.8837 3.9252 -8.3649 -0.7014 0.1309 0.7007
6.7168 -0.5734 -4.4067 -0.9904 -0.1299 -0.0475
-6.3609 3.8587 2.0176 0.8300 0.3958 0.3929
4.2902 -4.5978 -6.2428 -0.7257 -0.6880 -0.0090
-2.4310 6.1067 6.0883 0.4776 0.8785 0.0090
4.3308 5.6574 4.4142 -0.4174 0.8766 -0.2396
-5.9982 -3.9311 -3.5052 0.6432 -0.6789 0.3540
7.1857 1.2541 -1.9360 -0.9712 0.1806 -0.1555
-7.3016 -0.9354 1.2132 0.9559 -0.1778 0.2337
6.9928 -1.0576 -3.1970 -0.9753 -0.1278 -0.1800
-7.1666 1.9836 0.5638 0.8909 0.1165 0.4391

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54321
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.673
_diffrn_reflns_theta_min         4.442
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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    -54.00  26.00   0.50    0.05    --  -46.20  48.00 121.00  160
  2  ω     79.00 175.00   0.50    0.20    --  102.41  86.00 -26.00  192
  3  ω     89.00 175.00   0.50    0.20    --  102.41  48.00 121.00  172
  4  ω     30.00 106.00   0.50    0.20    --  102.41 -93.00 116.00  152
  5  ω   -118.00 -73.00   0.50    0.05    --  -46.20-125.00  30.00   90
  6  ω   -118.00 -73.00   0.50    0.05    --  -46.20-125.00 150.00   90
  7  ω   -118.00 -33.00   0.50    0.05    --  -46.20 -48.00 -25.00  170
  8  ω    -28.00  26.00   0.50    0.05    --   46.20 -19.00-180.00  108
  9  ω   -111.00 -30.00   0.50    0.20    -- -102.41 125.00  30.00  162
 10  ω    -71.00 -30.00   0.50    0.20    -- -102.41  61.00 -30.00   82
 11  ω   -129.00 -30.00   0.50    0.20    -- -102.41  86.00 -26.00  198
 12  ω   -111.00 -30.00   0.50    0.20    -- -102.41 125.00   0.00  162
 13  ω     30.00  71.00   0.50    0.20    --  102.41 -61.00 150.00   82
 14  ω     30.00  71.00   0.50    0.20    --  102.41 -61.00 120.00   82
 15  ω     90.00 177.00   0.50    0.20    --  102.41  30.00 -60.00  174
 16  ω     30.00 105.00   0.50    0.20    --  102.41 -77.00   0.00  150
 17  ω     30.00  71.00   0.50    0.20    --  102.41 -61.00-150.00   82
 18  ω     30.00 105.00   0.50    0.20    --  102.41 -77.00-150.00  150
 19  ω     90.00 174.00   0.50    0.20    --  102.41  45.00-120.00  168
 20  ω   -118.00 -31.00   0.50    0.05    --  -46.20 -57.00 120.00  174
 21  ω   -118.00 -23.00   0.50    0.05    --  -46.20 -77.00  90.00  190
 22  ω   -118.00 -31.00   0.50    0.05    --  -46.20 -57.00-180.00  174
 23  ω   -118.00 -23.00   0.50    0.05    --  -46.20 -77.00 -90.00  190
 24  ω    -28.00  26.00   0.50    0.05    --   46.20 -19.00 -30.00  108
 25  ω     90.00 177.00   0.50    0.20    --  102.41  30.00-180.00  174
 26  ω     80.00 175.00   0.50    0.20    --  102.41  77.00 150.00  190
 27  ω     90.00 174.00   0.50    0.20    --  102.41  45.00  60.00  168
 28  ω     90.00 174.00   0.50    0.20    --  102.41  45.00 -30.00  168
 29  ω     86.00 175.00   0.50    0.20    --  102.41  61.00-180.00  178
 30  ω     90.00 174.00   0.50    0.20    --  102.41  45.00-150.00  168
 31  ω     80.00 175.00   0.50    0.20    --  102.41  77.00 -90.00  190
 32  ω     80.00 175.00   0.50    0.20    --  102.41  77.00-120.00  190
 33  ω     30.00 111.00   0.50    0.20    --  102.41-125.00-150.00  162
 34  ω     80.00 175.00   0.50    0.20    --  102.41  77.00 -30.00  190
 35  ω     90.00 174.00   0.50    0.20    --  102.41  45.00  90.00  168
 36  ω     86.00 175.00   0.50    0.20    --  102.41  61.00  30.00  178
 37  ω     30.00 111.00   0.50    0.20    --  102.41-125.00 -30.00  162
 38  ω     80.00 175.00   0.50    0.20    --  102.41  77.00 120.00  190
 39  ω     90.00 174.00   0.50    0.20    --  102.41  45.00  30.00  168
 40  ω   -118.00 -23.00   0.50    0.05    --  -46.20 -77.00 -30.00  190
 41  ω    -94.00 -13.00   0.50    0.05    --  -46.20 125.00 -60.00  162
 42  ω     24.00 118.00   0.50    0.05    --   46.20  77.00  30.00  188
 43  ω     24.00  57.00   0.50    0.05    --   46.20  77.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1236527000
_diffrn_orient_matrix_UB_12      -0.0082529000
_diffrn_orient_matrix_UB_13      0.0373444000
_diffrn_orient_matrix_UB_21      0.0172663000
_diffrn_orient_matrix_UB_22      0.1092832000
_diffrn_orient_matrix_UB_23      0.0415820000
_diffrn_orient_matrix_UB_31      -0.0516991000
_diffrn_orient_matrix_UB_32      0.0559886000
_diffrn_orient_matrix_UB_33      -0.0753149000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4695
_reflns_number_total             4852
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1999 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.12(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.057
_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)+(0.0464P)²+0.4727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00N(H00N), C00P(H00P), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00L(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O), C00R(H00R),
 C00S(H00S), C00U(H00U)
2.d Idealised Me refined as rotating group:
 C00V(H00E,H00G,H00I), C00W(H00L,H00Q,H00V), C00X(H00W,H00X,H00Y), C00Y(H00Z,H,
 HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.36252(13) 0.78287(11) 0.76809(8) 0.0237(3) Uani 1 1 d . . . . .
O002 O 0.49252(12) 0.60684(11) 0.43913(9) 0.0229(3) Uani 1 1 d . . . . .
O003 O 0.36419(13) 1.32686(11) 0.68801(10) 0.0262(3) Uani 1 1 d . . . . .
O004 O 0.59017(14) 0.08291(11) 0.54467(10) 0.0296(3) Uani 1 1 d . . . . .
O005 O 0.20810(15) 1.30246(12) 0.61495(10) 0.0321(4) Uani 1 1 d . . . . .
N006 N 0.33238(13) 0.61612(12) 0.51974(9) 0.0150(3) Uani 1 1 d . . . . .
N007 N 0.28070(13) 0.75137(12) 0.64455(9) 0.0149(3) Uani 1 1 d . . . . .
N008 N 0.28995(15) 1.26905(12) 0.65641(10) 0.0200(3) Uani 1 1 d . . . . .
N009 N 0.51258(15) 0.11457(13) 0.49954(11) 0.0252(4) Uani 1 1 d . . . . .
O00A O 0.45840(19) 0.05637(13) 0.45320(15) 0.0524(6) Uani 1 1 d . . . . .
C00B C 0.42153(15) 0.56266(14) 0.48506(11) 0.0157(3) Uani 1 1 d . . . . .
C00C C 0.32247(15) 0.81698(14) 0.70334(11) 0.0164(4) Uani 1 1 d . . . . .
C00D C 0.43546(15) 0.44419(14) 0.49801(11) 0.0162(3) Uani 1 1 d . . . . .
C00E C 0.29914(17) 1.15292(14) 0.66840(11) 0.0169(4) Uani 1 1 d . . . . .
C00F C 0.31756(15) 0.72975(13) 0.49775(11) 0.0149(3) Uani 1 1 d . . . . .
H00F H 0.395422 0.762899 0.497600 0.018 Uiso 1 1 calc R U . . .
C00G C 0.25390(15) 0.57404(14) 0.58262(11) 0.0158(4) Uani 1 1 d . . . . .
H00A H 0.271090 0.499073 0.591715 0.019 Uiso 1 1 calc R U . . .
H00B H 0.173311 0.579666 0.564211 0.019 Uiso 1 1 calc R U . . .
C00H C 0.20771(16) 0.98227(14) 0.66675(11) 0.0172(4) Uani 1 1 d . . . . .
H00H H 0.141746 0.939624 0.659466 0.021 Uiso 1 1 calc R U . . .
C00I C 0.31410(16) 0.93606(14) 0.68988(11) 0.0159(3) Uani 1 1 d . . . . .
C00J C 0.20041(16) 1.09209(15) 0.65459(11) 0.0174(4) Uani 1 1 d . . . . .
H00J H 0.130726 1.123608 0.637589 0.021 Uiso 1 1 calc R U . . .
C00K C 0.41191(16) 0.99986(15) 0.70487(11) 0.0177(4) Uani 1 1 d . . . . .
H00K H 0.481808 0.968704 0.721832 0.021 Uiso 1 1 calc R U . . .
C00L C 0.24473(16) 0.78484(14) 0.56304(10) 0.0151(3) Uani 1 1 d . . . . .
H00C H 0.253706 0.861639 0.558045 0.018 Uiso 1 1 calc R U . . .
H00D H 0.162570 0.767743 0.555043 0.018 Uiso 1 1 calc R U . . .
C00M C 0.40527(16) 1.11019(16) 0.69451(11) 0.0184(4) Uani 1 1 d . . . . .
H00M H 0.469642 1.153806 0.704708 0.022 Uiso 1 1 calc R U . . .
C00N C 0.26849(17) 0.63599(14) 0.66300(11) 0.0162(4) Uani 1 1 d . . . . .
H00N H 0.341031 0.611796 0.689150 0.019 Uiso 1 1 calc R U . . .
C00O C 0.54941(16) 0.29611(15) 0.54902(12) 0.0198(4) Uani 1 1 d . . . . .
H00O H 0.608173 0.269053 0.582432 0.024 Uiso 1 1 calc R U . . .
C00P C 0.26403(16) 0.74461(14) 0.41205(11) 0.0166(4) Uani 1 1 d . . . . .
H00P H 0.319762 0.715544 0.372398 0.020 Uiso 1 1 calc R U . . .
C00Q C 0.48433(16) 0.22939(14) 0.49948(12) 0.0186(4) Uani 1 1 d . . . . .
C00R C 0.52452(17) 0.40473(15) 0.54747(12) 0.0199(4) Uani 1 1 d . . . . .
H00R H 0.567710 0.451418 0.579729 0.024 Uiso 1 1 calc R U . . .
C00S C 0.36942(17) 0.37427(15) 0.45041(13) 0.0218(4) Uani 1 1 d . . . . .
H00S H 0.308425 0.400507 0.418582 0.026 Uiso 1 1 calc R U . . .
C00T C 0.16640(17) 0.61847(15) 0.72328(12) 0.0204(4) Uani 1 1 d . . . . .
H00T H 0.185449 0.658684 0.772736 0.024 Uiso 1 1 calc R U . . .
C00U C 0.39425(17) 0.26574(16) 0.45029(13) 0.0242(4) Uani 1 1 d . . . . .
H00U H 0.351515 0.218703 0.418021 0.029 Uiso 1 1 calc R U . . .
C00V C 0.14741(18) 0.68650(17) 0.40042(12) 0.0241(4) Uani 1 1 d . . . . .
H00E H 0.157540 0.611892 0.412043 0.036 Uiso 1 1 calc R U . . .
H00G H 0.121471 0.695042 0.345199 0.036 Uiso 1 1 calc R U . . .
H00I H 0.089927 0.716045 0.436703 0.036 Uiso 1 1 calc R U . . .
C00W C 0.24989(19) 0.86412(15) 0.39438(12) 0.0225(4) Uani 1 1 d . . . . .
H00L H 0.187114 0.892409 0.426805 0.034 Uiso 1 1 calc R U . . .
H00Q H 0.232267 0.874152 0.337740 0.034 Uiso 1 1 calc R U . . .
H00V H 0.321442 0.900688 0.407506 0.034 Uiso 1 1 calc R U . . .
C00X C 0.1555(2) 0.50103(17) 0.74799(14) 0.0296(5) Uani 1 1 d . . . . .
H00W H 0.132159 0.459414 0.701635 0.044 Uiso 1 1 calc R U . . .
H00X H 0.097645 0.494159 0.790143 0.044 Uiso 1 1 calc R U . . .
H00Y H 0.229737 0.475815 0.767693 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.04902(19) 0.66085(19) 0.69238(14) 0.0303(5) Uani 1 1 d . . . . .
H00Z H 0.056992 0.734895 0.678151 0.045 Uiso 1 1 calc R U . . .
H H -0.009099 0.653426 0.734280 0.045 Uiso 1 1 calc R U . . .
HA H 0.025363 0.620882 0.645278 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00C 1.234(2) . ?
O002 C00B 1.237(2) . ?
O003 N008 1.229(2) . ?
O004 N009 1.220(2) . ?
O005 N008 1.229(2) . ?
N006 C00B 1.344(2) . ?
N006 C00F 1.477(2) . ?
N006 C00G 1.465(2) . ?
N007 C00C 1.354(2) . ?
N007 C00L 1.462(2) . ?
N007 C00N 1.482(2) . ?
N008 C00E 1.470(2) . ?
N009 O00A 1.221(3) . ?
N009 C00Q 1.473(2) . ?
C00B C00D 1.506(2) . ?
C00C C00I 1.510(2) . ?
C00D C00R 1.391(3) . ?
C00D C00S 1.394(3) . ?
C00E C00J 1.378(3) . ?
C00E C00M 1.391(3) . ?
C00F H00F 0.9800 . ?
C00F C00L 1.521(2) . ?
C00F C00P 1.546(3) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00G C00N 1.540(2) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.397(3) . ?
C00H C00J 1.391(3) . ?
C00I C00K 1.394(3) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00M 1.393(3) . ?
C00L H00C 0.9700 . ?
C00L H00D 0.9700 . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9800 . ?
C00N C00T 1.544(3) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.382(3) . ?
C00O C00R 1.389(3) . ?
C00P H00P 0.9800 . ?
C00P C00V 1.528(3) . ?
C00P C00W 1.532(2) . ?
C00Q C00U 1.384(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.387(3) . ?
C00T H00T 0.9800 . ?
C00T C00X 1.530(3) . ?
C00T C00Y 1.527(3) . ?
C00U H00U 0.9300 . ?
C00V H00E 0.9600 . ?
C00V H00G 0.9600 . ?
C00V H00I 0.9600 . ?
C00W H00L 0.9600 . ?
C00W H00Q 0.9600 . ?
C00W H00V 0.9600 . ?
C00X H00W 0.9600 . ?
C00X H00X 0.9600 . ?
C00X H00Y 0.9600 . ?
C00Y H00Z 0.9600 . ?
C00Y H 0.9600 . ?
C00Y HA 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
C00B N006 C00F 117.53(15) . . ?
C00B N006 C00G 125.60(15) . . ?
C00G N006 C00F 116.67(14) . . ?
C00C N007 C00L 125.33(15) . . ?
C00C N007 C00N 118.55(15) . . ?
C00L N007 C00N 116.12(14) . . ?
O003 N008 C00E 118.45(16) . . ?
O005 N008 O003 123.86(16) . . ?
O005 N008 C00E 117.69(16) . . ?
O004 N009 O00A 123.48(18) . . ?
O004 N009 C00Q 118.41(17) . . ?
O00A N009 C00Q 118.09(18) . . ?
O002 C00B N006 122.08(16) . . ?
O002 C00B C00D 117.20(16) . . ?
N006 C00B C00D 120.66(16) . . ?
O001 C00C N007 122.36(17) . . ?
O001 C00C C00I 119.42(16) . . ?
N007 C00C C00I 118.16(15) . . ?
C00R C00D C00B 120.59(16) . . ?
C00R C00D C00S 119.93(17) . . ?
C00S C00D C00B 118.79(17) . . ?
C00J C00E N008 117.76(17) . . ?
C00J C00E C00M 123.32(17) . . ?
C00M C00E N008 118.90(17) . . ?
N006 C00F H00F 107.7 . . ?
N006 C00F C00L 109.05(14) . . ?
N006 C00F C00P 112.57(14) . . ?
C00L C00F H00F 107.7 . . ?
C00L C00F C00P 111.83(14) . . ?
C00P C00F H00F 107.7 . . ?
N006 C00G H00A 109.5 . . ?
N006 C00G H00B 109.5 . . ?
N006 C00G C00N 110.94(14) . . ?
H00A C00G H00B 108.0 . . ?
C00N C00G H00A 109.5 . . ?
C00N C00G H00B 109.5 . . ?
C00I C00H H00H 120.0 . . ?
C00J C00H H00H 120.0 . . ?
C00J C00H C00I 120.00(17) . . ?
C00H C00I C00C 120.23(16) . . ?
C00K C00I C00C 119.28(16) . . ?
C00K C00I C00H 120.40(16) . . ?
C00E C00J C00H 118.25(17) . . ?
C00E C00J H00J 120.9 . . ?
C00H C00J H00J 120.9 . . ?
C00I C00K H00K 119.9 . . ?
C00M C00K C00I 120.18(17) . . ?
C00M C00K H00K 119.9 . . ?
N007 C00L C00F 111.26(14) . . ?
N007 C00L H00C 109.4 . . ?
N007 C00L H00D 109.4 . . ?
C00F C00L H00C 109.4 . . ?
C00F C00L H00D 109.4 . . ?
H00C C00L H00D 108.0 . . ?
C00E C00M C00K 117.78(17) . . ?
C00E C00M H00M 121.1 . . ?
C00K C00M H00M 121.1 . . ?
N007 C00N C00G 108.99(14) . . ?
N007 C00N H00N 108.1 . . ?
N007 C00N C00T 109.90(15) . . ?
C00G C00N H00N 108.1 . . ?
C00G C00N C00T 113.38(15) . . ?
C00T C00N H00N 108.1 . . ?
C00Q C00O H00O 121.0 . . ?
C00Q C00O C00R 118.08(18) . . ?
C00R C00O H00O 121.0 . . ?
C00F C00P H00P 107.7 . . ?
C00V C00P C00F 113.61(15) . . ?
C00V C00P H00P 107.7 . . ?
C00V C00P C00W 110.45(16) . . ?
C00W C00P C00F 109.37(14) . . ?
C00W C00P H00P 107.7 . . ?
C00O C00Q N009 118.14(17) . . ?
C00O C00Q C00U 122.94(17) . . ?
C00U C00Q N009 118.92(17) . . ?
C00D C00R H00R 119.8 . . ?
C00O C00R C00D 120.49(18) . . ?
C00O C00R H00R 119.8 . . ?
C00D C00S H00S 119.8 . . ?
C00U C00S C00D 120.33(18) . . ?
C00U C00S H00S 119.8 . . ?
C00N C00T H00T 106.9 . . ?
C00X C00T C00N 111.59(16) . . ?
C00X C00T H00T 106.9 . . ?
C00Y C00T C00N 113.49(16) . . ?
C00Y C00T H00T 106.9 . . ?
C00Y C00T C00X 110.52(17) . . ?
C00Q C00U C00S 118.19(18) . . ?
C00Q C00U H00U 120.9 . . ?
C00S C00U H00U 120.9 . . ?
C00P C00V H00E 109.5 . . ?
C00P C00V H00G 109.5 . . ?
C00P C00V H00I 109.5 . . ?
H00E C00V H00G 109.5 . . ?
H00E C00V H00I 109.5 . . ?
H00G C00V H00I 109.5 . . ?
C00P C00W H00L 109.5 . . ?
C00P C00W H00Q 109.5 . . ?
C00P C00W H00V 109.5 . . ?
H00L C00W H00Q 109.5 . . ?
H00L C00W H00V 109.5 . . ?
H00Q C00W H00V 109.5 . . ?
C00T C00X H00W 109.5 . . ?
C00T C00X H00X 109.5 . . ?
C00T C00X H00Y 109.5 . . ?
H00W C00X H00X 109.5 . . ?
H00W C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
C00T C00Y H00Z 109.5 . . ?
C00T C00Y H 109.5 . . ?
C00T C00Y HA 109.5 . . ?
H00Z C00Y H 109.5 . . ?
H00Z C00Y HA 109.5 . . ?
H C00Y HA 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
O001 C00C C00I C00H -126.93(19) . . . . ?
O001 C00C C00I C00K 49.8(3) . . . . ?
O002 C00B C00D C00R 75.2(2) . . . . ?
O002 C00B C00D C00S -95.3(2) . . . . ?
O003 N008 C00E C00J 161.08(16) . . . . ?
O003 N008 C00E C00M -17.6(2) . . . . ?
O004 N009 C00Q C00O 1.7(3) . . . . ?
O004 N009 C00Q C00U -178.16(18) . . . . ?
O005 N008 C00E C00J -19.1(2) . . . . ?
O005 N008 C00E C00M 162.20(17) . . . . ?
N006 C00B C00D C00R -107.4(2) . . . . ?
N006 C00B C00D C00S 82.1(2) . . . . ?
N006 C00F C00L N007 42.41(19) . . . . ?
N006 C00F C00P C00V 55.3(2) . . . . ?
N006 C00F C00P C00W 179.19(15) . . . . ?
N006 C00G C00N N007 40.8(2) . . . . ?
N006 C00G C00N C00T 163.56(14) . . . . ?
N007 C00C C00I C00H 50.3(2) . . . . ?
N007 C00C C00I C00K -132.96(18) . . . . ?
N007 C00N C00T C00X -176.56(16) . . . . ?
N007 C00N C00T C00Y 57.8(2) . . . . ?
N008 C00E C00J C00H -179.21(16) . . . . ?
N008 C00E C00M C00K -179.57(16) . . . . ?
N009 C00Q C00U C00S -179.45(18) . . . . ?
O00A N009 C00Q C00O -176.9(2) . . . . ?
O00A N009 C00Q C00U 3.2(3) . . . . ?
C00B N006 C00F C00L -159.77(15) . . . . ?
C00B N006 C00F C00P 75.51(19) . . . . ?
C00B N006 C00G C00N 115.28(19) . . . . ?
C00B C00D C00R C00O -169.48(17) . . . . ?
C00B C00D C00S C00U 168.68(18) . . . . ?
C00C N007 C00L C00F 119.61(18) . . . . ?
C00C N007 C00N C00G -164.18(15) . . . . ?
C00C N007 C00N C00T 71.0(2) . . . . ?
C00C C00I C00K C00M -178.62(17) . . . . ?
C00D C00S C00U C00Q 1.1(3) . . . . ?
C00F N006 C00B O002 3.2(3) . . . . ?
C00F N006 C00B C00D -174.05(15) . . . . ?
C00F N006 C00G C00N -59.54(19) . . . . ?
C00G N006 C00B O002 -171.59(17) . . . . ?
C00G N006 C00B C00D 11.2(3) . . . . ?
C00G N006 C00F C00L 15.5(2) . . . . ?
C00G N006 C00F C00P -109.24(17) . . . . ?
C00G C00N C00T C00X 61.2(2) . . . . ?
C00G C00N C00T C00Y -64.5(2) . . . . ?
C00H C00I C00K C00M -1.9(3) . . . . ?
C00I C00H C00J C00E -2.0(3) . . . . ?
C00I C00K C00M C00E -0.5(3) . . . . ?
C00J C00E C00M C00K 1.8(3) . . . . ?
C00J C00H C00I C00C 179.86(16) . . . . ?
C00J C00H C00I C00K 3.2(3) . . . . ?
C00L N007 C00C O001 -172.50(17) . . . . ?
C00L N007 C00C C00I 10.3(3) . . . . ?
C00L N007 C00N C00G 16.4(2) . . . . ?
C00L N007 C00N C00T -108.42(17) . . . . ?
C00L C00F C00P C00V -67.89(19) . . . . ?
C00L C00F C00P C00W 56.01(19) . . . . ?
C00M C00E C00J C00H -0.6(3) . . . . ?
C00N N007 C00C O001 8.1(3) . . . . ?
C00N N007 C00C C00I -169.06(15) . . . . ?
C00N N007 C00L C00F -60.99(19) . . . . ?
C00O C00Q C00U C00S 0.7(3) . . . . ?
C00P C00F C00L N007 167.55(14) . . . . ?
C00Q C00O C00R C00D 0.8(3) . . . . ?
C00R C00D C00S C00U -1.9(3) . . . . ?
C00R C00O C00Q N009 178.50(17) . . . . ?
C00R C00O C00Q C00U -1.6(3) . . . . ?
C00S C00D C00R C00O 0.9(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 1.843
_oxdiff_exptl_absorpt_empirical_full_min 0.466

