# 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_crl41-1740_autored
_database_code_depnum_ccdc_archive 'CCDC 2213076'
loop_
_audit_author_name
_audit_author_address
'Yoshihisa Sei'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-10-15 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C27 H31 N3 O3'
_chemical_formula_sum            'C27 H31 Cl N3 O3'
_chemical_formula_weight         481.00
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H31N3O3
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'
Cl Cl 0.3639 0.7018 '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                   6.18430(10)
_cell_length_b                   11.55650(10)
_cell_length_c                   34.6069(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2473.32(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12456
_cell_measurement_temperature    90
_cell_measurement_theta_max      76.5200
_cell_measurement_theta_min      4.0080
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15784
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.681
_diffrn_reflns_theta_min         2.554
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 118.00   0.50    0.20    --   47.66  57.00  60.00  166
  2  ω     89.00 148.00   0.50    0.80    --  102.75 111.00 145.00  118
  3  ω     98.00 171.00   0.50    0.80    --  102.75  45.00 -30.00  146
  4  ω     79.00 105.00   0.50    0.80    --  102.75 -77.00  30.00   52
  5  ω     34.00  59.00   0.50    0.80    --  102.75 -77.00  30.00   50
  6  ω     37.00  62.00   0.50    0.80    --  102.75 -61.00  90.00   50
  7  ω     36.00  64.00   0.50    0.80    --  102.75 -61.00 120.00   56
  8  ω     42.00 102.00   0.50    0.80    --  102.75 -77.00 120.00  120
  9  ω     44.00 104.00   0.50    0.80    --  102.75-125.00  90.00  120
 10  ω    -39.00  25.00   0.50    0.20    --  -47.66  37.00-180.00  128
 11  ω    -61.00 -31.00   0.50    0.80    -- -102.75  61.00 -90.00   60
 12  ω    -66.00 -34.00   0.50    0.80    -- -102.75  61.00   0.00   64
 13  ω    -67.00 -34.00   0.50    0.80    -- -102.75  61.00  30.00   66
 14  ω    -26.00  23.00   0.50    0.20    --  -47.66  19.00  60.00   98
 15  ω    -66.00 -35.00   0.50    0.80    -- -102.75  61.00 120.00   62
 16  ω    -73.00 -22.00   0.50    0.20    --  -47.66 111.00 145.00  102
 17  ω   -163.00 -99.00   0.50    0.80    -- -102.75 -35.00 134.00  128
 18  ω   -173.00 -85.00   0.50    0.80    -- -102.75 -91.00 -53.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0935696000
_diffrn_orient_matrix_UB_12      -0.0199199000
_diffrn_orient_matrix_UB_13      -0.0407127000
_diffrn_orient_matrix_UB_21      0.0602126000
_diffrn_orient_matrix_UB_22      0.1291225000
_diffrn_orient_matrix_UB_23      -0.0026239000
_diffrn_orient_matrix_UB_31      0.2228971000
_diffrn_orient_matrix_UB_32      -0.0265764000
_diffrn_orient_matrix_UB_33      0.0177880000
_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         0.692
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                4922
_reflns_number_total             5034
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.925
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 1828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     738
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0934
_refine_ls_restrained_S_all      1.030
_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)+(0.1506P)²+6.4678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
N7: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Sof(H00P)=Sof(H00Q)=Sof(C32)=Sof(H32)=Sof(O6)=Sof(C22)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(N7)=Sof(H7)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=1-FVAR(1)
 Sof(H00N)=Sof(H00O)=Sof(C31)=Sof(H31)=Sof(O5)=Sof(C13)=Sof(N6)=Sof(H6)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C008(H008), C009(H009), C00B(H00B), C00D(H00D), C00F(H00G), C31(H31), C32(H32)
4.b Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00C), C00E(H00E,H00F), C00I(H00J,H00K), C00J(H00L,H00M), C00K(H00N,
 H00O), C00K(H00P,H00Q), C15(H15A,H15B), C24(H24A,H24B)
4.c Aromatic/amide H refined with riding coordinates:
 N8(H8), C00G(H00H), C00H(H00I), C00L(H00R), C00O(H00S), C00P(H00T), N6(H6),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), N7(H7), C25(H25), C26(H26),
 C27(H27), C28(H28), C29(H29)
4.d Fitted hexagon refined as free rotating group:
 C16(C17,C18,C19,C20,C21), C25(C26,C27,C28,C29,C30)
4.e Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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
Cl01 Cl 0.1270(3) 0.19034(17) 0.59037(4) 0.0390(5) Uani 1 1 d . U . . .
O002 O 0.4101(8) 0.6550(4) 0.57825(13) 0.0324(11) Uani 1 1 d . U . . .
H002 H 0.455911 0.715647 0.567635 0.049 Uiso 1 1 calc R U . . .
O003 O 0.0579(9) 0.6349(4) 0.44291(15) 0.0380(12) Uani 1 1 d . U . . .
N8 N 0.3213(8) 0.5050(5) 0.45348(16) 0.0255(11) Uani 1 1 d . U . . .
H8 H 0.397837 0.447447 0.443982 0.031 Uiso 1 1 calc R U . . .
N005 N 0.5069(12) 0.3564(5) 0.57985(16) 0.0401(14) Uani 1 1 d . U . . .
C006 C 0.1830(10) 0.5608(5) 0.43039(19) 0.0278(13) Uani 1 1 d . U . . .
C007 C 0.2599(11) 0.6288(5) 0.36334(18) 0.0283(13) Uani 1 1 d . U . . .
C008 C 0.3492(10) 0.5368(5) 0.49405(18) 0.0246(12) Uani 1 1 d . U . . .
H008 H 0.211817 0.573516 0.503124 0.029 Uiso 1 1 calc R U . . .
C009 C 0.3888(10) 0.4298(5) 0.51845(17) 0.0250(12) Uani 1 1 d . U . . .
H009 H 0.273487 0.371007 0.513526 0.030 Uiso 1 1 calc R U . . .
C00A C 0.5492(11) 0.5621(6) 0.56930(19) 0.0302(13) Uani 1 1 d . U . . .
C00B C 0.6136(10) 0.3746(5) 0.51375(15) 0.0226(11) Uani 1 1 d . U . . .
H00B H 0.627344 0.333182 0.488486 0.027 Uiso 1 1 calc R U . . .
C00C C 0.1849(12) 0.5270(6) 0.38830(19) 0.0301(13) Uani 1 1 d . U . . .
H00A H 0.037783 0.503158 0.380305 0.036 Uiso 1 1 calc R U . . .
H00C H 0.283303 0.460469 0.384470 0.036 Uiso 1 1 calc R U . . .
C00D C 0.3966(12) 0.4602(6) 0.56145(19) 0.0318(14) Uani 1 1 d . U . . .
H00D H 0.249006 0.473732 0.572369 0.038 Uiso 1 1 calc R U . . .
C00E C 0.6167(11) 0.2898(6) 0.54796(15) 0.0267(12) Uani 1 1 d . U . . .
H00E H 0.536059 0.218198 0.541743 0.032 Uiso 1 1 calc R U . . .
H00F H 0.766685 0.269285 0.555195 0.032 Uiso 1 1 calc R U . . .
C00F C 0.6829(10) 0.5837(6) 0.53205(18) 0.0288(13) Uani 1 1 d . U . . .
H00G H 0.797591 0.642714 0.537184 0.035 Uiso 1 1 calc R U . . .
C00G C 0.4614(12) 0.6788(6) 0.3684(2) 0.0342(14) Uani 1 1 d . U . . .
H00H H 0.553511 0.651013 0.388269 0.041 Uiso 1 1 calc R U . . .
C00H C 0.1227(15) 0.6719(6) 0.3351(2) 0.0388(15) Uani 1 1 d . U . . .
H00I H -0.017560 0.639927 0.331720 0.047 Uiso 1 1 calc R U . . .
C00I C 0.7872(11) 0.4703(7) 0.51810(19) 0.0312(14) Uani 1 1 d . U . . .
H00J H 0.898279 0.445136 0.536897 0.037 Uiso 1 1 calc R U . . .
H00K H 0.859150 0.483380 0.492925 0.037 Uiso 1 1 calc R U . . .
C00J C 0.5351(11) 0.6254(6) 0.49990(19) 0.0296(13) Uani 1 1 d . U . . .
H00L H 0.618385 0.633762 0.475634 0.036 Uiso 1 1 calc R U . . .
H00M H 0.474148 0.702001 0.506710 0.036 Uiso 1 1 calc R U . . .
C00K C 0.6876(12) 0.5260(6) 0.6041(2) 0.0351(15) Uani 1 1 d . U . . .
H00N H 0.843341 0.524994 0.597516 0.042 Uiso 0.477(7) 1 calc R U P A 1
H00O H 0.663965 0.577984 0.626437 0.042 Uiso 0.477(7) 1 calc R U P A 1
H00P H 0.618220 0.555242 0.627957 0.042 Uiso 0.523(7) 1 calc R U P A 2
H00Q H 0.830933 0.563532 0.601901 0.042 Uiso 0.523(7) 1 calc R U P A 2
C00L C 0.5323(15) 0.7694(6) 0.3448(2) 0.0421(17) Uani 1 1 d . U . . .
H00R H 0.671786 0.801990 0.348527 0.050 Uiso 1 1 calc R U . . .
C00O C 0.4010(18) 0.8105(7) 0.3165(2) 0.0503(19) Uani 1 1 d . U . . .
H00S H 0.448917 0.871168 0.300064 0.060 Uiso 1 1 calc R U . . .
C00P C 0.1926(18) 0.7625(7) 0.3117(2) 0.051(2) Uani 1 1 d . U . . .
H00T H 0.099258 0.792353 0.292314 0.061 Uiso 1 1 calc R U . . .
C31 C 0.604(3) 0.4065(12) 0.6120(4) 0.025(2) Uani 0.477(7) 1 d . U P A 1
H31 H 0.729324 0.356881 0.619885 0.030 Uiso 0.477(7) 1 calc R U P A 1
O5 O 0.2560(16) 0.4356(8) 0.6426(2) 0.026(2) Uani 0.477(7) 1 d . U P A 1
C13 C 0.448(2) 0.4161(10) 0.6468(3) 0.021(2) Uani 0.477(7) 1 d . U P A 1
N6 N 0.547(2) 0.4076(9) 0.6801(3) 0.027(2) Uani 0.477(7) 1 d . U P A 1
H6 H 0.686158 0.392708 0.680690 0.032 Uiso 0.477(7) 1 calc R U P A 1
C15 C 0.428(2) 0.4227(12) 0.7166(4) 0.030(2) Uani 0.477(7) 1 d . U P A 1
H15A H 0.373656 0.346426 0.725255 0.036 Uiso 0.477(7) 1 calc R U P A 1
H15B H 0.301486 0.473134 0.711939 0.036 Uiso 0.477(7) 1 calc R U P A 1
C16 C 0.5670(18) 0.4764(10) 0.7496(3) 0.031(2) Uani 0.477(7) 1 d G U P A 1
C17 C 0.4860(16) 0.5668(10) 0.7717(3) 0.035(3) Uani 0.477(7) 1 d G U P A 1
H17 H 0.347916 0.598613 0.766035 0.042 Uiso 0.477(7) 1 calc R U P A 1
C18 C 0.6070(19) 0.6108(9) 0.8022(3) 0.039(3) Uani 0.477(7) 1 d G U P A 1
H18 H 0.551612 0.672650 0.817374 0.047 Uiso 0.477(7) 1 calc R U P A 1
C19 C 0.8089(18) 0.5643(9) 0.8106(3) 0.039(3) Uani 0.477(7) 1 d G U P A 1
H19 H 0.891646 0.594397 0.831402 0.047 Uiso 0.477(7) 1 calc R U P A 1
C20 C 0.8899(15) 0.4739(9) 0.7884(3) 0.035(2) Uani 0.477(7) 1 d G U P A 1
H20 H 1.027986 0.442107 0.794091 0.042 Uiso 0.477(7) 1 calc R U P A 1
C21 C 0.7689(18) 0.4299(8) 0.7579(3) 0.031(2) Uani 0.477(7) 1 d G U P A 1
H21 H 0.824293 0.368069 0.742752 0.037 Uiso 0.477(7) 1 calc R U P A 1
C32 C 0.721(3) 0.3943(12) 0.6081(4) 0.032(2) Uani 0.523(7) 1 d . U P A 2
H32 H 0.860108 0.370010 0.595876 0.038 Uiso 0.523(7) 1 calc R U P A 2
O6 O 0.522(2) 0.2890(13) 0.6557(3) 0.065(4) Uani 0.523(7) 1 d . U P A 2
C22 C 0.694(2) 0.3384(12) 0.6483(4) 0.035(2) Uani 0.523(7) 1 d . U P A 2
C24 C 0.843(2) 0.3095(11) 0.7118(3) 0.033(2) Uani 0.523(7) 1 d . U P A 2
H24A H 0.980321 0.274791 0.720738 0.039 Uiso 0.523(7) 1 calc R U P A 2
H24B H 0.731909 0.247815 0.712479 0.039 Uiso 0.523(7) 1 calc R U P A 2
N7 N 0.871(2) 0.3441(9) 0.6721(3) 0.034(2) Uani 0.523(7) 1 d . U P A 2
H7 H 0.997210 0.368008 0.663413 0.040 Uiso 0.523(7) 1 calc R U P A 2
C25 C 0.5699(15) 0.4499(9) 0.7389(3) 0.035(2) Uani 0.523(7) 1 d G U P A 2
H25 H 0.470870 0.422014 0.720111 0.042 Uiso 0.523(7) 1 calc R U P A 2
C26 C 0.5080(13) 0.5373(10) 0.7642(3) 0.039(3) Uani 0.523(7) 1 d G U P A 2
H26 H 0.366644 0.569160 0.762662 0.046 Uiso 0.523(7) 1 calc R U P A 2
C27 C 0.6529(16) 0.5781(8) 0.7917(3) 0.038(2) Uani 0.523(7) 1 d G U P A 2
H27 H 0.610578 0.637827 0.808986 0.045 Uiso 0.523(7) 1 calc R U P A 2
C28 C 0.8597(15) 0.5315(8) 0.7940(3) 0.035(2) Uani 0.523(7) 1 d G U P A 2
H28 H 0.958737 0.559347 0.812761 0.043 Uiso 0.523(7) 1 calc R U P A 2
C29 C 0.9216(13) 0.4441(8) 0.7687(3) 0.031(2) Uani 0.523(7) 1 d G U P A 2
H29 H 1.062967 0.412202 0.770210 0.037 Uiso 0.523(7) 1 calc R U P A 2
C30 C 0.7767(16) 0.4033(7) 0.7412(3) 0.033(2) Uani 0.523(7) 1 d G U P A 2


_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
O002 H002 0.8400 . ?
O002 C00A 1.410(8) . ?
O003 C006 1.233(8) . ?
N8 H8 0.8800 . ?
N8 C006 1.336(9) . ?
N8 C008 1.462(8) . ?
N005 C00D 1.520(10) . ?
N005 C00E 1.507(8) . ?
N005 C31 1.393(14) . ?
N005 C32 1.702(16) . ?
C006 C00C 1.508(9) . ?
C007 C00C 1.531(9) . ?
C007 C00G 1.385(10) . ?
C007 C00H 1.387(9) . ?
C008 H008 1.0000 . ?
C008 C009 1.517(9) . ?
C008 C00J 1.553(8) . ?
C009 H009 1.0000 . ?
C009 C00B 1.539(8) . ?
C009 C00D 1.530(8) . ?
C00A C00D 1.534(8) . ?
C00A C00F 1.552(9) . ?
C00A C00K 1.535(10) . ?
C00B H00B 1.0000 . ?
C00B C00E 1.536(8) . ?
C00B C00I 1.549(9) . ?
C00C H00A 0.9900 . ?
C00C H00C 0.9900 . ?
C00D H00D 1.0000 . ?
C00E H00E 0.9900 . ?
C00E H00F 0.9900 . ?
C00F H00G 1.0000 . ?
C00F C00I 1.538(10) . ?
C00F C00J 1.519(10) . ?
C00G H00H 0.9500 . ?
C00G C00L 1.397(10) . ?
C00H H00I 0.9500 . ?
C00H C00P 1.392(12) . ?
C00I H00J 0.9900 . ?
C00I H00K 0.9900 . ?
C00J H00L 0.9900 . ?
C00J H00M 0.9900 . ?
C00K H00N 0.9900 . ?
C00K H00O 0.9900 . ?
C00K H00P 0.9900 . ?
C00K H00Q 0.9900 . ?
C00K C31 1.499(15) . ?
C00K C32 1.541(17) . ?
C00L H00R 0.9500 . ?
C00L C00O 1.358(13) . ?
C00O H00S 0.9500 . ?
C00O C00P 1.413(15) . ?
C00P H00T 0.9500 . ?
C31 H31 1.0000 . ?
C31 C13 1.549(19) . ?
O5 C13 1.215(17) . ?
C13 N6 1.310(16) . ?
N6 H6 0.8800 . ?
N6 C15 1.471(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.555(15) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C32 H32 1.0000 . ?
C32 C22 1.544(18) . ?
O6 C22 1.238(18) . ?
C22 N7 1.369(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 N7 1.442(15) . ?
C24 C30 1.541(15) . ?
N7 H7 0.8800 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?

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
C00A O002 H002 109.5 . . ?
C006 N8 H8 119.0 . . ?
C006 N8 C008 121.9(5) . . ?
C008 N8 H8 119.0 . . ?
C00D N005 C32 112.7(7) . . ?
C00E N005 C00D 107.4(5) . . ?
C00E N005 C32 101.6(7) . . ?
C31 N005 C00D 101.6(7) . . ?
C31 N005 C00E 127.1(9) . . ?
O003 C006 N8 121.8(6) . . ?
O003 C006 C00C 121.6(6) . . ?
N8 C006 C00C 116.6(5) . . ?
C00G C007 C00C 121.5(6) . . ?
C00G C007 C00H 119.3(7) . . ?
C00H C007 C00C 119.2(6) . . ?
N8 C008 H008 107.9 . . ?
N8 C008 C009 110.4(5) . . ?
N8 C008 C00J 112.2(5) . . ?
C009 C008 H008 107.9 . . ?
C009 C008 C00J 110.2(5) . . ?
C00J C008 H008 107.9 . . ?
C008 C009 H009 110.1 . . ?
C008 C009 C00B 115.2(5) . . ?
C008 C009 C00D 111.1(5) . . ?
C00B C009 H009 110.1 . . ?
C00D C009 H009 110.1 . . ?
C00D C009 C00B 99.8(5) . . ?
O002 C00A C00D 104.4(5) . . ?
O002 C00A C00F 112.7(6) . . ?
O002 C00A C00K 112.0(5) . . ?
C00D C00A C00F 107.7(5) . . ?
C00D C00A C00K 105.8(6) . . ?
C00K C00A C00F 113.4(6) . . ?
C009 C00B H00B 111.6 . . ?
C009 C00B C00I 108.6(5) . . ?
C00E C00B C009 101.2(5) . . ?
C00E C00B H00B 111.6 . . ?
C00E C00B C00I 111.8(5) . . ?
C00I C00B H00B 111.6 . . ?
C006 C00C C007 110.4(5) . . ?
C006 C00C H00A 109.6 . . ?
C006 C00C H00C 109.6 . . ?
C007 C00C H00A 109.6 . . ?
C007 C00C H00C 109.6 . . ?
H00A C00C H00C 108.1 . . ?
N005 C00D C009 103.9(5) . . ?
N005 C00D C00A 104.8(6) . . ?
N005 C00D H00D 112.0 . . ?
C009 C00D C00A 111.6(5) . . ?
C009 C00D H00D 112.0 . . ?
C00A C00D H00D 112.0 . . ?
N005 C00E C00B 103.5(5) . . ?
N005 C00E H00E 111.1 . . ?
N005 C00E H00F 111.1 . . ?
C00B C00E H00E 111.1 . . ?
C00B C00E H00F 111.1 . . ?
H00E C00E H00F 109.0 . . ?
C00A C00F H00G 109.9 . . ?
C00I C00F C00A 110.4(5) . . ?
C00I C00F H00G 109.9 . . ?
C00J C00F C00A 109.8(5) . . ?
C00J C00F H00G 109.9 . . ?
C00J C00F C00I 107.0(5) . . ?
C007 C00G H00H 119.3 . . ?
C007 C00G C00L 121.5(7) . . ?
C00L C00G H00H 119.3 . . ?
C007 C00H H00I 120.3 . . ?
C007 C00H C00P 119.3(8) . . ?
C00P C00H H00I 120.3 . . ?
C00B C00I H00J 109.6 . . ?
C00B C00I H00K 109.6 . . ?
C00F C00I C00B 110.4(5) . . ?
C00F C00I H00J 109.6 . . ?
C00F C00I H00K 109.6 . . ?
H00J C00I H00K 108.1 . . ?
C008 C00J H00L 109.8 . . ?
C008 C00J H00M 109.8 . . ?
C00F C00J C008 109.4(5) . . ?
C00F C00J H00L 109.8 . . ?
C00F C00J H00M 109.8 . . ?
H00L C00J H00M 108.3 . . ?
C00A C00K H00N 111.4 . . ?
C00A C00K H00O 111.4 . . ?
C00A C00K H00P 108.7 . . ?
C00A C00K H00Q 108.7 . . ?
C00A C00K C32 114.4(7) . . ?
H00N C00K H00O 109.3 . . ?
H00P C00K H00Q 107.6 . . ?
C31 C00K C00A 101.7(7) . . ?
C31 C00K H00N 111.4 . . ?
C31 C00K H00O 111.4 . . ?
C32 C00K H00P 108.7 . . ?
C32 C00K H00Q 108.7 . . ?
C00G C00L H00R 120.2 . . ?
C00O C00L C00G 119.7(8) . . ?
C00O C00L H00R 120.2 . . ?
C00L C00O H00S 120.2 . . ?
C00L C00O C00P 119.5(7) . . ?
C00P C00O H00S 120.2 . . ?
C00H C00P C00O 120.7(8) . . ?
C00H C00P H00T 119.7 . . ?
C00O C00P H00T 119.7 . . ?
N005 C31 C00K 112.6(9) . . ?
N005 C31 H31 108.3 . . ?
N005 C31 C13 112.3(12) . . ?
C00K C31 H31 108.3 . . ?
C00K C31 C13 107.0(10) . . ?
C13 C31 H31 108.3 . . ?
O5 C13 C31 122.0(11) . . ?
O5 C13 N6 125.1(12) . . ?
N6 C13 C31 112.7(12) . . ?
C13 N6 H6 119.5 . . ?
C13 N6 C15 121.0(12) . . ?
C15 N6 H6 119.5 . . ?
N6 C15 H15A 108.8 . . ?
N6 C15 H15B 108.8 . . ?
N6 C15 C16 113.7(12) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C17 C16 C15 120.4(8) . . ?
C17 C16 C21 120.0 . . ?
C21 C16 C15 119.6(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
N005 C32 H32 110.8 . . ?
C00K C32 N005 95.7(9) . . ?
C00K C32 H32 110.8 . . ?
C00K C32 C22 118.7(11) . . ?
C22 C32 N005 109.1(10) . . ?
C22 C32 H32 110.8 . . ?
O6 C22 C32 118.0(12) . . ?
O6 C22 N7 126.0(12) . . ?
N7 C22 C32 115.9(12) . . ?
H24A C24 H24B 107.2 . . ?
N7 C24 H24A 107.9 . . ?
N7 C24 H24B 107.9 . . ?
N7 C24 C30 117.8(10) . . ?
C30 C24 H24A 107.9 . . ?
C30 C24 H24B 107.9 . . ?
C22 N7 C24 117.5(12) . . ?
C22 N7 H7 121.2 . . ?
C24 N7 H7 121.2 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C30 120.0 . . ?
C30 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C24 118.7(8) . . ?
C29 C30 C24 121.3(8) . . ?
C29 C30 C25 120.0 . . ?

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
O002 C00A C00D N005 -140.2(5) . . . . ?
O002 C00A C00D C009 108.0(6) . . . . ?
O002 C00A C00F C00I -165.9(5) . . . . ?
O002 C00A C00F C00J -48.2(7) . . . . ?
O002 C00A C00K C31 114.5(8) . . . . ?
O002 C00A C00K C32 141.2(8) . . . . ?
O003 C006 C00C C007 65.8(8) . . . . ?
N8 C006 C00C C007 -115.3(6) . . . . ?
N8 C008 C009 C00B 73.0(6) . . . . ?
N8 C008 C009 C00D -174.5(5) . . . . ?
N8 C008 C00J C00F -130.7(5) . . . . ?
N005 C31 C13 O5 -35.0(17) . . . . ?
N005 C31 C13 N6 148.7(11) . . . . ?
N005 C32 C22 O6 -8.1(19) . . . . ?
N005 C32 C22 N7 169.0(11) . . . . ?
C006 N8 C008 C009 144.2(6) . . . . ?
C006 N8 C008 C00J -92.5(7) . . . . ?
C007 C00G C00L C00O 0.7(10) . . . . ?
C007 C00H C00P C00O 0.0(11) . . . . ?
C008 N8 C006 O003 -6.6(9) . . . . ?
C008 N8 C006 C00C 174.4(5) . . . . ?
C008 C009 C00B C00E 167.8(5) . . . . ?
C008 C009 C00B C00I 49.9(6) . . . . ?
C008 C009 C00D N005 -162.2(5) . . . . ?
C008 C009 C00D C00A -49.8(7) . . . . ?
C009 C008 C00J C00F -7.2(7) . . . . ?
C009 C00B C00E N005 -39.0(6) . . . . ?
C009 C00B C00I C00F 9.1(7) . . . . ?
C00A C00F C00I C00B 53.4(7) . . . . ?
C00A C00F C00J C008 -55.4(7) . . . . ?
C00A C00K C31 N005 22.7(13) . . . . ?
C00A C00K C31 C13 -101.2(9) . . . . ?
C00A C00K C32 N005 -19.4(10) . . . . ?
C00A C00K C32 C22 -134.9(11) . . . . ?
C00B C009 C00D N005 -40.3(6) . . . . ?
C00B C009 C00D C00A 72.2(7) . . . . ?
C00C C007 C00G C00L 178.0(6) . . . . ?
C00C C007 C00H C00P -178.4(6) . . . . ?
C00D N005 C00E C00B 13.9(7) . . . . ?
C00D N005 C31 C00K -36.4(13) . . . . ?
C00D N005 C31 C13 84.4(10) . . . . ?
C00D N005 C32 C00K 4.8(10) . . . . ?
C00D N005 C32 C22 127.8(10) . . . . ?
C00D C009 C00B C00E 48.8(5) . . . . ?
C00D C009 C00B C00I -69.0(6) . . . . ?
C00D C00A C00F C00I -51.4(7) . . . . ?
C00D C00A C00F C00J 66.4(7) . . . . ?
C00D C00A C00K C31 1.3(9) . . . . ?
C00D C00A C00K C32 28.1(10) . . . . ?
C00E N005 C00D C009 16.7(6) . . . . ?
C00E N005 C00D C00A -100.5(6) . . . . ?
C00E N005 C31 C00K 86.1(13) . . . . ?
C00E N005 C31 C13 -153.1(8) . . . . ?
C00E N005 C32 C00K 119.4(8) . . . . ?
C00E N005 C32 C22 -117.6(11) . . . . ?
C00E C00B C00I C00F -101.7(6) . . . . ?
C00F C00A C00D N005 99.8(6) . . . . ?
C00F C00A C00D C009 -12.0(8) . . . . ?
C00F C00A C00K C31 -116.6(8) . . . . ?
C00F C00A C00K C32 -89.8(9) . . . . ?
C00G C007 C00C C006 59.6(8) . . . . ?
C00G C007 C00H C00P 1.7(10) . . . . ?
C00G C00L C00O C00P 1.1(11) . . . . ?
C00H C007 C00C C006 -120.3(7) . . . . ?
C00H C007 C00G C00L -2.1(10) . . . . ?
C00I C00B C00E N005 76.5(6) . . . . ?
C00I C00F C00J C008 64.4(6) . . . . ?
C00J C008 C009 C00B -51.5(6) . . . . ?
C00J C008 C009 C00D 60.9(6) . . . . ?
C00J C00F C00I C00B -66.1(6) . . . . ?
C00K C00A C00D N005 -21.8(6) . . . . ?
C00K C00A C00D C009 -133.7(6) . . . . ?
C00K C00A C00F C00I 65.4(7) . . . . ?
C00K C00A C00F C00J -176.8(5) . . . . ?
C00K C31 C13 O5 89.1(14) . . . . ?
C00K C31 C13 N6 -87.2(13) . . . . ?
C00K C32 C22 O6 99.9(17) . . . . ?
C00K C32 C22 N7 -82.9(17) . . . . ?
C00L C00O C00P C00H -1.4(11) . . . . ?
C31 N005 C00D C009 151.9(8) . . . . ?
C31 N005 C00D C00A 34.7(9) . . . . ?
C31 N005 C00E C00B -106.2(9) . . . . ?
C31 C13 N6 C15 175.6(11) . . . . ?
O5 C13 N6 C15 0(2) . . . . ?
C13 N6 C15 C16 -148.1(12) . . . . ?
N6 C15 C16 C17 133.1(10) . . . . ?
N6 C15 C16 C21 -49.8(14) . . . . ?
C15 C16 C17 C18 177.1(11) . . . . ?
C15 C16 C21 C20 -177.1(11) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C32 N005 C00D C009 127.8(7) . . . . ?
C32 N005 C00D C00A 10.6(8) . . . . ?
C32 N005 C00E C00B -104.6(7) . . . . ?
C32 C22 N7 C24 170.4(12) . . . . ?
O6 C22 N7 C24 -13(2) . . . . ?
N7 C24 C30 C25 69.4(14) . . . . ?
N7 C24 C30 C29 -108.4(12) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C24 -177.9(9) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C24 177.8(9) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C24 N7 C22 -90.2(14) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?

_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 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.706
