# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_26417_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2pl15j
_database_code_depnum_ccdc_archive 'CCDC 2489987'
loop_
_audit_author_name
_audit_author_address
'W XY'
;Beijing normal university
China
;
_audit_update_record             
;
2025-09-21 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2025-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H34 N2 O'
_chemical_formula_sum            'C33 H34 N2 O'
_chemical_formula_weight         474.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   19.8085(3)
_cell_length_b                   8.55460(10)
_cell_length_c                   30.3075(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5135.72(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16560
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7770
_cell_measurement_theta_min      4.4650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
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    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.395
_diffrn_reflns_theta_min         3.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  94.00   0.50    0.99    --  104.75-125.00 150.00  116
  2  ω    -82.00 -48.00   0.50    0.99    -- -102.00  77.00  60.00   68
  3  ω    -69.00 -30.00   0.50    0.99    -- -102.00  61.00 -30.00   78
  4  ω    -67.00 -29.00   0.50    0.99    -- -102.00  61.00 -90.00   76
  5  ω    -67.00 -35.00   0.50    0.99    -- -102.00  61.00-180.00   64
  6  ω    -14.00  29.00   0.50    0.20    --  -46.90  19.00 -30.00   86
  7  ω   -107.00 -82.00   0.50    0.20    --  -46.90-125.00-180.00   50
  8  ω    -80.00 -36.00   0.50    0.99    -- -102.00 107.00  59.00   88
  9  ω   -159.00 -99.00   0.50    0.99    -- -102.00-125.00-150.00  120
 10  ω   -116.00 -91.00   0.50    0.20    --  -46.90-125.00-150.00   50
 11  ω   -150.00-105.00   0.50    0.99    -- -102.00 -46.00  46.00   90
 12  ω   -119.00 -37.00   0.50    0.20    --  -46.90 -46.00  46.00  164
 13  ω     81.00 177.00   0.50    0.99    --  104.75  79.00 -26.00  192
 14  ω     33.00  69.00   0.50    0.99    --  104.75 -61.00   0.00   72
 15  ω    -14.00  23.00   0.50    0.20    --   46.90 -19.00 -60.00   74
 16  ω     39.00  69.00   0.50    0.99    --  104.75 -61.00-120.00   60
 17  ω     50.00  76.00   0.50    0.99    --  104.75 -79.00-150.00   52
 18  ω     95.00 129.00   0.50    0.99    --  104.75 -79.00-150.00   68
 19  ω     91.00 177.00   0.50    0.99    --  104.75  15.00 -90.00  172
;
_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      0.0011663000
_diffrn_orient_matrix_UB_12      0.0530485000
_diffrn_orient_matrix_UB_13      -0.0485493000
_diffrn_orient_matrix_UB_21      -0.0663378000
_diffrn_orient_matrix_UB_22      -0.0890573000
_diffrn_orient_matrix_UB_23      -0.0085414000
_diffrn_orient_matrix_UB_31      -0.0405676000
_diffrn_orient_matrix_UB_32      0.1473368000
_diffrn_orient_matrix_UB_33      0.0123419000
_diffrn_oxdiff_digest_hkl        
;
01c980a8ac4629fa64c94ea7fb7a62bf93f8db
;
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4910
_reflns_number_total             5239
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      0.922
_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)+(0.0552P)²+10.9429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
O29 O 0.53880(8) 0.5240(2) 0.23785(5) 0.0302(4) Uani 1 1 d . . . . .
N27 N 0.48245(9) 0.5557(2) 0.30236(6) 0.0216(4) Uani 1 1 d . . . . .
N31 N 0.61579(9) 0.6350(2) 0.33582(6) 0.0272(4) Uani 1 1 d . . . . .
C21 C 0.59755(10) 0.1153(3) 0.38946(7) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.45633(10) 0.6582(2) 0.37620(7) 0.0213(4) Uani 1 1 d . . . . .
C3 C 0.47950(10) 0.5317(2) 0.34925(7) 0.0200(4) Uani 1 1 d . . . . .
C19 C 0.51666(10) 0.2565(2) 0.33874(7) 0.0216(4) Uani 1 1 d . . . . .
H19 H 0.499818 0.257142 0.309389 0.026 Uiso 1 1 calc R U . . .
C14 C 0.49516(10) 0.3881(2) 0.36701(7) 0.0200(4) Uani 1 1 d . . . . .
C28 C 0.53996(11) 0.5370(2) 0.27820(7) 0.0228(4) Uani 1 1 d . . . . .
C20 C 0.55682(11) 0.1366(3) 0.34928(7) 0.0228(4) Uani 1 1 d . . . . .
H20 H 0.559410 0.054799 0.328159 0.027 Uiso 1 1 calc R U . . .
C11 C 0.47964(10) 0.3614(2) 0.41243(7) 0.0209(4) Uani 1 1 d . . . . .
H11 H 0.489910 0.262413 0.424943 0.025 Uiso 1 1 calc R U . . .
C12 C 0.44261(10) 0.6283(3) 0.42156(7) 0.0227(4) Uani 1 1 d . . . . .
C32 C 0.60698(11) 0.5364(3) 0.30189(7) 0.0236(4) Uani 1 1 d . . . . .
C9 C 0.45061(10) 0.4729(3) 0.43856(7) 0.0227(4) Uani 1 1 d . . . . .
C15 C 0.44572(11) 0.8102(3) 0.35916(7) 0.0251(5) Uani 1 1 d . . . . .
H15 H 0.454804 0.831005 0.328950 0.030 Uiso 1 1 calc R U . . .
C26 C 0.63464(11) 0.2374(3) 0.40797(7) 0.0273(5) Uani 1 1 d . . . . .
H26 H 0.632084 0.338899 0.395335 0.033 Uiso 1 1 calc R U . . .
C7 C 0.41881(11) 0.4263(3) 0.48196(7) 0.0266(5) Uani 1 1 d . . . . .
H7A H 0.433320 0.500515 0.505153 0.032 Uiso 1 1 calc R U . . .
H7B H 0.435116 0.320988 0.490356 0.032 Uiso 1 1 calc R U . . .
C5 C 0.34096(11) 0.4243(3) 0.47978(7) 0.0261(5) Uani 1 1 d . . . . .
H5A H 0.323495 0.387930 0.508606 0.031 Uiso 1 1 calc R U . . .
H5B H 0.325006 0.532964 0.475497 0.031 Uiso 1 1 calc R U . . .
C18 C 0.42004(11) 0.7537(3) 0.44836(8) 0.0291(5) Uani 1 1 d . . . . .
H18 H 0.411560 0.736199 0.478811 0.035 Uiso 1 1 calc R U . . .
C30 C 0.41792(11) 0.5743(3) 0.27840(7) 0.0279(5) Uani 1 1 d . . . . .
H30A H 0.425746 0.641955 0.252401 0.033 Uiso 1 1 calc R U . . .
H30B H 0.385474 0.628770 0.297907 0.033 Uiso 1 1 calc R U . . .
C6 C 0.30355(12) 0.4029(3) 0.39873(8) 0.0304(5) Uani 1 1 d . . . . .
H6A H 0.277886 0.501015 0.403015 0.036 Uiso 1 1 calc R U . . .
H6B H 0.349365 0.431955 0.388568 0.036 Uiso 1 1 calc R U . . .
C16 C 0.42232(11) 0.9282(3) 0.38605(9) 0.0302(5) Uani 1 1 d . . . . .
H16 H 0.414285 1.029178 0.374123 0.036 Uiso 1 1 calc R U . . .
C17 C 0.41030(12) 0.8998(3) 0.43092(8) 0.0326(5) Uani 1 1 d . . . . .
H17 H 0.395285 0.982536 0.449396 0.039 Uiso 1 1 calc R U . . .
C33 C 0.65725(11) 0.4393(3) 0.28585(8) 0.0293(5) Uani 1 1 d . . . . .
H33 H 0.649344 0.374605 0.260917 0.035 Uiso 1 1 calc R U . . .
C22 C 0.60241(12) -0.0327(3) 0.40854(8) 0.0297(5) Uani 1 1 d . . . . .
H22 H 0.578672 -0.118349 0.395988 0.036 Uiso 1 1 calc R U . . .
C4 C 0.31003(12) 0.3217(3) 0.44334(8) 0.0291(5) Uani 1 1 d . . . . .
H4A H 0.338324 0.227150 0.439699 0.035 Uiso 1 1 calc R U . . .
H4B H 0.264658 0.287089 0.452958 0.035 Uiso 1 1 calc R U . . .
C36 C 0.67721(12) 0.6344(3) 0.35496(8) 0.0328(5) Uani 1 1 d . . . . .
H36 H 0.684970 0.704754 0.378681 0.039 Uiso 1 1 calc R U . . .
C25 C 0.67514(12) 0.2126(3) 0.44456(8) 0.0344(6) Uani 1 1 d . . . . .
H25 H 0.700760 0.296250 0.456576 0.041 Uiso 1 1 calc R U . . .
C24 C 0.67827(12) 0.0652(3) 0.46367(8) 0.0378(6) Uani 1 1 d . . . . .
H24 H 0.705542 0.047865 0.488986 0.045 Uiso 1 1 calc R U . . .
C34 C 0.71916(12) 0.4386(3) 0.30687(9) 0.0345(5) Uani 1 1 d . . . . .
H34 H 0.754115 0.370842 0.297143 0.041 Uiso 1 1 calc R U . . .
C8 C 0.26953(12) 0.3096(3) 0.36235(8) 0.0351(5) Uani 1 1 d . . . . .
H8A H 0.220179 0.308519 0.367517 0.042 Uiso 1 1 calc R U . . .
H8B H 0.285764 0.200182 0.363453 0.042 Uiso 1 1 calc R U . . .
C35 C 0.72956(12) 0.5377(3) 0.34220(9) 0.0351(5) Uani 1 1 d . . . . .
H35 H 0.771567 0.539388 0.357314 0.042 Uiso 1 1 calc R U . . .
C23 C 0.64186(13) -0.0548(3) 0.44579(9) 0.0372(6) Uani 1 1 d . . . . .
H23 H 0.643619 -0.155218 0.459144 0.045 Uiso 1 1 calc R U . . .
C13 C 0.35264(13) 0.3228(3) 0.29856(8) 0.0363(6) Uani 1 1 d . . . . .
H13A H 0.384204 0.316183 0.323824 0.044 Uiso 1 1 calc R U . . .
H13B H 0.347017 0.215591 0.286830 0.044 Uiso 1 1 calc R U . . .
C10 C 0.28381(14) 0.3776(4) 0.31624(9) 0.0428(6) Uani 1 1 d . . . . .
H10A H 0.247789 0.344422 0.295631 0.051 Uiso 1 1 calc R U . . .
H10B H 0.283238 0.493220 0.317823 0.051 Uiso 1 1 calc R U . . .
C2 C 0.38597(13) 0.4218(3) 0.26280(8) 0.0371(6) Uani 1 1 d . . . . .
H2A H 0.421326 0.358086 0.248336 0.044 Uiso 1 1 calc R U . . .
H2B H 0.351586 0.446944 0.240178 0.044 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
O29 C28 1.228(3) . ?
N27 C3 1.437(3) . ?
N27 C28 1.364(3) . ?
N27 C30 1.479(3) . ?
N31 C32 1.342(3) . ?
N31 C36 1.348(3) . ?
C21 C20 1.472(3) . ?
C21 C26 1.395(3) . ?
C21 C22 1.395(3) . ?
C1 C3 1.431(3) . ?
C1 C12 1.425(3) . ?
C1 C15 1.415(3) . ?
C3 C14 1.377(3) . ?
C19 H19 0.9500 . ?
C19 C14 1.478(3) . ?
C19 C20 1.336(3) . ?
C14 C11 1.429(3) . ?
C28 C32 1.509(3) . ?
C20 H20 0.9500 . ?
C11 H11 0.9500 . ?
C11 C9 1.366(3) . ?
C12 C9 1.434(3) . ?
C12 C18 1.418(3) . ?
C32 C33 1.384(3) . ?
C9 C7 1.512(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.385(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.543(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.538(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.371(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C2 1.525(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C4 1.526(3) . ?
C6 C8 1.519(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(4) . ?
C17 H17 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C36 H36 0.9500 . ?
C36 C35 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.366(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C10 1.540(4) . ?
C35 H35 0.9500 . ?
C23 H23 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C10 1.538(4) . ?
C13 C2 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

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
C3 N27 C30 117.77(17) . . ?
C28 N27 C3 123.25(17) . . ?
C28 N27 C30 118.10(17) . . ?
C32 N31 C36 116.4(2) . . ?
C26 C21 C20 121.9(2) . . ?
C26 C21 C22 118.5(2) . . ?
C22 C21 C20 119.5(2) . . ?
C12 C1 C3 118.43(19) . . ?
C15 C1 C3 122.27(19) . . ?
C15 C1 C12 119.30(19) . . ?
C1 C3 N27 118.01(18) . . ?
C14 C3 N27 120.32(18) . . ?
C14 C3 C1 121.57(18) . . ?
C14 C19 H19 115.9 . . ?
C20 C19 H19 115.9 . . ?
C20 C19 C14 128.14(19) . . ?
C3 C14 C19 121.21(18) . . ?
C3 C14 C11 118.10(18) . . ?
C11 C14 C19 119.92(18) . . ?
O29 C28 N27 122.0(2) . . ?
O29 C28 C32 119.33(19) . . ?
N27 C28 C32 118.67(18) . . ?
C21 C20 H20 115.9 . . ?
C19 C20 C21 128.2(2) . . ?
C19 C20 H20 115.9 . . ?
C14 C11 H11 118.8 . . ?
C9 C11 C14 122.50(19) . . ?
C9 C11 H11 118.8 . . ?
C1 C12 C9 119.48(19) . . ?
C18 C12 C1 118.5(2) . . ?
C18 C12 C9 122.0(2) . . ?
N31 C32 C28 118.46(19) . . ?
N31 C32 C33 123.6(2) . . ?
C33 C32 C28 117.9(2) . . ?
C11 C9 C12 119.02(19) . . ?
C11 C9 C7 119.7(2) . . ?
C12 C9 C7 120.72(19) . . ?
C1 C15 H15 119.8 . . ?
C16 C15 C1 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C9 C7 H7A 109.1 . . ?
C9 C7 H7B 109.1 . . ?
C9 C7 C5 112.44(18) . . ?
H7A C7 H7B 107.8 . . ?
C5 C7 H7A 109.1 . . ?
C5 C7 H7B 109.1 . . ?
C7 C5 H5A 108.3 . . ?
C7 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C4 C5 C7 115.77(18) . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C12 C18 H18 119.5 . . ?
C17 C18 C12 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
N27 C30 H30A 108.6 . . ?
N27 C30 H30B 108.6 . . ?
N27 C30 C2 114.79(19) . . ?
H30A C30 H30B 107.5 . . ?
C2 C30 H30A 108.6 . . ?
C2 C30 H30B 108.6 . . ?
H6A C6 H6B 107.4 . . ?
C4 C6 H6A 108.2 . . ?
C4 C6 H6B 108.2 . . ?
C8 C6 H6A 108.2 . . ?
C8 C6 H6B 108.2 . . ?
C8 C6 C4 116.2(2) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(2) . . ?
C34 C33 H33 120.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C6 C4 C5 114.18(19) . . ?
C6 C4 H4A 108.7 . . ?
C6 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N31 C36 H36 118.0 . . ?
N31 C36 C35 124.0(2) . . ?
C35 C36 H36 118.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 119.9(2) . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.2 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.4 . . ?
C6 C8 H8A 109.2 . . ?
C6 C8 H8B 109.2 . . ?
C6 C8 C10 112.2(2) . . ?
H8A C8 H8B 107.9 . . ?
C10 C8 H8A 109.2 . . ?
C10 C8 H8B 109.2 . . ?
C36 C35 H35 120.9 . . ?
C34 C35 C36 118.2(2) . . ?
C34 C35 H35 120.9 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
H13A C13 H13B 107.2 . . ?
C10 C13 H13A 107.9 . . ?
C10 C13 H13B 107.9 . . ?
C2 C13 H13A 107.9 . . ?
C2 C13 H13B 107.9 . . ?
C2 C13 C10 117.5(2) . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.4 . . ?
C13 C10 C8 111.3(2) . . ?
C13 C10 H10A 109.4 . . ?
C13 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C30 C2 C13 115.7(2) . . ?
C30 C2 H2A 108.3 . . ?
C30 C2 H2B 108.3 . . ?
C13 C2 H2A 108.3 . . ?
C13 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?

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
O29 C28 C32 N31 140.2(2) . . . . ?
O29 C28 C32 C33 -36.5(3) . . . . ?
N27 C3 C14 C19 1.3(3) . . . . ?
N27 C3 C14 C11 -168.64(18) . . . . ?
N27 C28 C32 N31 -38.3(3) . . . . ?
N27 C28 C32 C33 145.0(2) . . . . ?
N27 C30 C2 C13 74.6(3) . . . . ?
N31 C32 C33 C34 2.8(3) . . . . ?
N31 C36 C35 C34 1.9(4) . . . . ?
C21 C26 C25 C24 -1.1(3) . . . . ?
C21 C22 C23 C24 -2.2(4) . . . . ?
C1 C3 C14 C19 177.74(18) . . . . ?
C1 C3 C14 C11 7.8(3) . . . . ?
C1 C12 C9 C11 8.6(3) . . . . ?
C1 C12 C9 C7 -162.84(19) . . . . ?
C1 C12 C18 C17 1.3(3) . . . . ?
C1 C15 C16 C17 1.6(3) . . . . ?
C3 N27 C28 O29 163.6(2) . . . . ?
C3 N27 C28 C32 -17.9(3) . . . . ?
C3 N27 C30 C2 -88.0(2) . . . . ?
C3 C1 C12 C9 -1.6(3) . . . . ?
C3 C1 C12 C18 179.63(19) . . . . ?
C3 C1 C15 C16 178.9(2) . . . . ?
C3 C14 C11 C9 -0.5(3) . . . . ?
C19 C14 C11 C9 -170.58(19) . . . . ?
C14 C19 C20 C21 -9.3(4) . . . . ?
C14 C11 C9 C12 -7.6(3) . . . . ?
C14 C11 C9 C7 163.86(19) . . . . ?
C28 N27 C3 C1 123.3(2) . . . . ?
C28 N27 C3 C14 -60.1(3) . . . . ?
C28 N27 C30 C2 81.6(2) . . . . ?
C28 C32 C33 C34 179.3(2) . . . . ?
C20 C21 C26 C25 -176.9(2) . . . . ?
C20 C21 C22 C23 178.5(2) . . . . ?
C20 C19 C14 C3 151.7(2) . . . . ?
C20 C19 C14 C11 -38.6(3) . . . . ?
C11 C9 C7 C5 -104.4(2) . . . . ?
C12 C1 C3 N27 169.82(18) . . . . ?
C12 C1 C3 C14 -6.7(3) . . . . ?
C12 C1 C15 C16 -0.1(3) . . . . ?
C12 C9 C7 C5 67.0(3) . . . . ?
C12 C18 C17 C16 0.2(4) . . . . ?
C32 N31 C36 C35 -1.2(4) . . . . ?
C32 C33 C34 C35 -2.0(4) . . . . ?
C9 C12 C18 C17 -177.4(2) . . . . ?
C9 C7 C5 C4 55.3(3) . . . . ?
C15 C1 C3 N27 -9.2(3) . . . . ?
C15 C1 C3 C14 174.30(19) . . . . ?
C15 C1 C12 C9 177.42(19) . . . . ?
C15 C1 C12 C18 -1.3(3) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C26 C21 C20 C19 -42.4(3) . . . . ?
C26 C21 C22 C23 1.9(3) . . . . ?
C26 C25 C24 C23 0.8(4) . . . . ?
C7 C5 C4 C6 -85.7(2) . . . . ?
C18 C12 C9 C11 -172.7(2) . . . . ?
C18 C12 C9 C7 15.9(3) . . . . ?
C30 N27 C3 C1 -67.7(2) . . . . ?
C30 N27 C3 C14 108.9(2) . . . . ?
C30 N27 C28 O29 -5.4(3) . . . . ?
C30 N27 C28 C32 173.14(19) . . . . ?
C6 C8 C10 C13 82.1(3) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C22 C21 C20 C19 141.0(2) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
C4 C6 C8 C10 -162.9(2) . . . . ?
C36 N31 C32 C28 -177.7(2) . . . . ?
C36 N31 C32 C33 -1.2(3) . . . . ?
C25 C24 C23 C22 0.8(4) . . . . ?
C8 C6 C4 C5 -176.5(2) . . . . ?
C10 C13 C2 C30 75.4(3) . . . . ?
C2 C13 C10 C8 -158.0(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.648
_oxdiff_exptl_absorpt_empirical_full_min 0.488
####################################################################### 
# 
# 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_26238-[9]cpp_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2pl12f
_database_code_depnum_ccdc_archive 'CCDC 2489984'
loop_
_audit_author_name
_audit_author_address
'W XY'
;Beijing normal university
China
;
_audit_update_record             
;
2025-09-21 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2025-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 N2 O'
_chemical_formula_sum            'C24 H26 N2 O'
_chemical_formula_weight         358.47
_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                   7.8587(5)
_cell_length_b                   8.7955(8)
_cell_length_c                   14.6593(10)
_cell_angle_alpha                93.462(7)
_cell_angle_beta                 93.465(6)
_cell_angle_gamma                109.408(7)
_cell_volume                     950.45(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9440
_cell_measurement_theta_min      5.2770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_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    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10137
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.124
_diffrn_reflns_theta_min         5.352
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2383
_reflns_number_total             3759
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.052
_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)+(0.0746P)²+0.0818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1605
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
O20 O 0.5400(2) 0.8265(2) 0.40816(13) 0.0398(5) Uani 1 1 d . . . . .
N18 N 0.5079(2) 0.5750(2) 0.34562(14) 0.0299(5) Uani 1 1 d . . . . .
N27 N 0.8591(3) 0.6646(2) 0.46349(15) 0.0382(5) Uani 1 1 d . . . . .
C22 C 0.8066(3) 0.7601(3) 0.40913(16) 0.0283(5) Uani 1 1 d . . . . .
C4 C 0.5840(3) 0.4543(3) 0.31576(16) 0.0287(5) Uani 1 1 d . . . . .
C11 C 0.6767(3) 0.3161(3) 0.18808(16) 0.0313(5) Uani 1 1 d . . . . .
C2 C 0.5661(3) 0.3247(3) 0.36618(17) 0.0318(5) Uani 1 1 d . . . . .
H2 H 0.536486 0.329232 0.427940 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6059(3) 0.7216(3) 0.38721(16) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.6497(3) 0.4580(3) 0.22763(16) 0.0299(5) Uani 1 1 d . . . . .
C9 C 0.6334(3) 0.1741(3) 0.23746(17) 0.0335(6) Uani 1 1 d . . . . .
C12 C 0.5913(3) 0.1847(3) 0.32678(17) 0.0342(6) Uani 1 1 d . . . . .
H12 H 0.579079 0.095751 0.362583 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1781(3) 0.2595(3) 0.22705(17) 0.0338(6) Uani 1 1 d . . . . .
H13A H 0.265392 0.231182 0.268324 0.041 Uiso 1 1 calc R U . . .
H13B H 0.056828 0.212772 0.249536 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3076(3) 0.5325(3) 0.32745(18) 0.0347(6) Uani 1 1 d . . . . .
H21A H 0.277643 0.633230 0.333297 0.042 Uiso 1 1 calc R U . . .
H21B H 0.247635 0.463698 0.375223 0.042 Uiso 1 1 calc R U . . .
C23 C 0.9242(3) 0.9001(3) 0.37877(16) 0.0338(6) Uani 1 1 d . . . . .
H23 H 0.880576 0.965024 0.340643 0.041 Uiso 1 1 calc R U . . .
C25 C 1.1641(3) 0.8448(3) 0.46149(18) 0.0371(6) Uani 1 1 d . . . . .
H25 H 1.288841 0.870813 0.480653 0.044 Uiso 1 1 calc R U . . .
C24 C 1.1065(3) 0.9421(3) 0.40562(17) 0.0381(6) Uani 1 1 d . . . . .
H24 H 1.191177 1.036612 0.385890 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2294(3) 0.4440(3) 0.23336(18) 0.0354(6) Uani 1 1 d . . . . .
H3A H 0.319232 0.486627 0.188542 0.043 Uiso 1 1 calc R U . . .
H3B H 0.120133 0.470530 0.214642 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1750(3) 0.1818(3) 0.13119(17) 0.0352(6) Uani 1 1 d . . . . .
H10A H 0.296660 0.227816 0.109015 0.042 Uiso 1 1 calc R U . . .
H10B H 0.088781 0.211314 0.089809 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6836(3) 0.5946(3) 0.17603(18) 0.0361(6) Uani 1 1 d . . . . .
H14 H 0.665863 0.689380 0.201753 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2569(3) -0.0704(3) 0.17111(18) 0.0377(6) Uani 1 1 d . . . . .
H6A H 0.196741 -0.187905 0.174933 0.045 Uiso 1 1 calc R U . . .
H6B H 0.289713 -0.018965 0.234600 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7381(3) 0.3200(3) 0.09889(19) 0.0403(6) Uani 1 1 d . . . . .
H17 H 0.757495 0.227043 0.071642 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1217(3) -0.0031(3) 0.12420(18) 0.0383(6) Uani 1 1 d . . . . .
H8A H 0.004366 -0.048068 0.150919 0.046 Uiso 1 1 calc R U . . .
H8B H 0.102641 -0.042675 0.058450 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0374(4) 0.7100(3) 0.48874(19) 0.0397(6) Uani 1 1 d . . . . .
H26 H 1.078117 0.644617 0.527900 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7415(4) 0.5929(3) 0.08997(18) 0.0438(7) Uani 1 1 d . . . . .
H15 H 0.762527 0.685395 0.056279 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4324(3) -0.0446(3) 0.12286(18) 0.0372(6) Uani 1 1 d . . . . .
H5A H 0.442175 0.037630 0.078391 0.045 Uiso 1 1 calc R U . . .
H5B H 0.423753 -0.147129 0.087863 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7698(4) 0.4535(3) 0.05141(19) 0.0452(7) Uani 1 1 d . . . . .
H16 H 0.811277 0.452673 -0.008101 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6065(4) 0.0104(3) 0.18895(19) 0.0406(6) Uani 1 1 d . . . . .
H7A H 0.597283 -0.069603 0.234734 0.049 Uiso 1 1 calc R U . . .
H7B H 0.712090 0.016344 0.154003 0.049 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
O20 C19 1.231(3) . ?
N18 C4 1.440(3) . ?
N18 C19 1.348(3) . ?
N18 C21 1.495(3) . ?
N27 C22 1.335(3) . ?
N27 C26 1.345(3) . ?
C22 C19 1.509(3) . ?
C22 C23 1.388(3) . ?
C4 C2 1.369(3) . ?
C4 C1 1.418(3) . ?
C11 C1 1.430(3) . ?
C11 C9 1.434(4) . ?
C11 C17 1.419(4) . ?
C2 H2 0.9500 . ?
C2 C12 1.407(3) . ?
C1 C14 1.417(3) . ?
C9 C12 1.375(4) . ?
C9 C7 1.510(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C3 1.532(3) . ?
C13 C10 1.520(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C3 1.528(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(4) . ?
C25 C26 1.370(4) . ?
C24 H24 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C8 1.534(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.527(4) . ?
C6 C5 1.544(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.360(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C26 H26 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.409(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.545(4) . ?
C16 H16 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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
C4 N18 C21 116.71(18) . . ?
C19 N18 C4 124.12(19) . . ?
C19 N18 C21 119.16(19) . . ?
C22 N27 C26 116.3(2) . . ?
N27 C22 C19 117.6(2) . . ?
N27 C22 C23 123.9(2) . . ?
C23 C22 C19 118.3(2) . . ?
C2 C4 N18 119.4(2) . . ?
C2 C4 C1 120.7(2) . . ?
C1 C4 N18 119.1(2) . . ?
C1 C11 C9 119.3(2) . . ?
C17 C11 C1 118.0(2) . . ?
C17 C11 C9 122.7(2) . . ?
C4 C2 H2 119.9 . . ?
C4 C2 C12 120.2(2) . . ?
C12 C2 H2 119.9 . . ?
O20 C19 N18 123.3(2) . . ?
O20 C19 C22 118.1(2) . . ?
N18 C19 C22 118.6(2) . . ?
C4 C1 C11 118.5(2) . . ?
C14 C1 C4 122.7(2) . . ?
C14 C1 C11 118.7(2) . . ?
C11 C9 C7 120.8(2) . . ?
C12 C9 C11 118.9(2) . . ?
C12 C9 C7 119.6(2) . . ?
C2 C12 H12 119.4 . . ?
C9 C12 C2 121.3(2) . . ?
C9 C12 H12 119.4 . . ?
H13A C13 H13B 107.6 . . ?
C3 C13 H13A 108.6 . . ?
C3 C13 H13B 108.6 . . ?
C10 C13 H13A 108.6 . . ?
C10 C13 H13B 108.6 . . ?
C10 C13 C3 114.6(2) . . ?
N18 C21 H21A 108.6 . . ?
N18 C21 H21B 108.6 . . ?
N18 C21 C3 114.8(2) . . ?
H21A C21 H21B 107.6 . . ?
C3 C21 H21A 108.6 . . ?
C3 C21 H21B 108.6 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.1(2) . . ?
C24 C23 H23 121.0 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C26 C25 C24 118.6(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 H24 120.5 . . ?
C13 C3 H3A 108.3 . . ?
C13 C3 H3B 108.3 . . ?
C21 C3 C13 116.0(2) . . ?
C21 C3 H3A 108.3 . . ?
C21 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C13 C10 H10A 108.6 . . ?
C13 C10 H10B 108.6 . . ?
C13 C10 C8 114.8(2) . . ?
H10A C10 H10B 107.5 . . ?
C8 C10 H10A 108.6 . . ?
C8 C10 H10B 108.6 . . ?
C1 C14 H14 119.3 . . ?
C15 C14 C1 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
H6A C6 H6B 107.5 . . ?
C8 C6 H6A 108.6 . . ?
C8 C6 H6B 108.6 . . ?
C8 C6 C5 114.8(2) . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C11 C17 H17 119.1 . . ?
C16 C17 C11 121.7(2) . . ?
C16 C17 H17 119.1 . . ?
C10 C8 H8A 108.3 . . ?
C10 C8 H8B 108.3 . . ?
C6 C8 C10 116.0(2) . . ?
C6 C8 H8A 108.3 . . ?
C6 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N27 C26 C25 124.0(2) . . ?
N27 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C6 C5 C7 114.0(2) . . ?
H5A C5 H5B 107.6 . . ?
C7 C5 H5A 108.7 . . ?
C7 C5 H5B 108.7 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C9 C7 C5 110.3(2) . . ?
C9 C7 H7A 109.6 . . ?
C9 C7 H7B 109.6 . . ?
C5 C7 H7A 109.6 . . ?
C5 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?

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
N18 C4 C2 C12 161.9(2) . . . . ?
N18 C4 C1 C11 -162.55(19) . . . . ?
N18 C4 C1 C14 15.2(3) . . . . ?
N18 C21 C3 C13 87.0(3) . . . . ?
N27 C22 C19 O20 121.3(2) . . . . ?
N27 C22 C19 N18 -58.8(3) . . . . ?
N27 C22 C23 C24 0.7(4) . . . . ?
C22 N27 C26 C25 -0.6(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C4 N18 C19 O20 176.2(2) . . . . ?
C4 N18 C19 C22 -3.6(3) . . . . ?
C4 N18 C21 C3 -41.4(3) . . . . ?
C4 C2 C12 C9 -0.3(4) . . . . ?
C4 C1 C14 C15 -177.9(2) . . . . ?
C11 C1 C14 C15 -0.1(4) . . . . ?
C11 C9 C12 C2 8.7(3) . . . . ?
C11 C9 C7 C5 -68.3(3) . . . . ?
C11 C17 C16 C15 -0.2(4) . . . . ?
C2 C4 C1 C11 7.2(3) . . . . ?
C2 C4 C1 C14 -175.0(2) . . . . ?
C19 N18 C4 C2 103.6(3) . . . . ?
C19 N18 C4 C1 -86.5(3) . . . . ?
C19 N18 C21 C3 137.9(2) . . . . ?
C19 C22 C23 C24 174.6(2) . . . . ?
C1 C4 C2 C12 -7.9(3) . . . . ?
C1 C11 C9 C12 -9.1(3) . . . . ?
C1 C11 C9 C7 161.8(2) . . . . ?
C1 C11 C17 C16 -0.4(4) . . . . ?
C1 C14 C15 C16 -0.5(4) . . . . ?
C9 C11 C1 C4 1.3(3) . . . . ?
C9 C11 C1 C14 -176.6(2) . . . . ?
C9 C11 C17 C16 176.7(2) . . . . ?
C12 C9 C7 C5 102.5(3) . . . . ?
C13 C10 C8 C6 -68.0(3) . . . . ?
C21 N18 C4 C2 -77.2(3) . . . . ?
C21 N18 C4 C1 92.8(3) . . . . ?
C21 N18 C19 O20 -3.0(4) . . . . ?
C21 N18 C19 C22 177.2(2) . . . . ?
C23 C22 C19 O20 -52.9(3) . . . . ?
C23 C22 C19 N18 126.9(2) . . . . ?
C24 C25 C26 N27 0.9(4) . . . . ?
C3 C13 C10 C8 -179.4(2) . . . . ?
C10 C13 C3 C21 -156.3(2) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C6 C5 C7 C9 -63.6(3) . . . . ?
C17 C11 C1 C4 178.4(2) . . . . ?
C17 C11 C1 C14 0.5(3) . . . . ?
C17 C11 C9 C12 173.9(2) . . . . ?
C17 C11 C9 C7 -15.2(3) . . . . ?
C8 C6 C5 C7 136.7(2) . . . . ?
C26 N27 C22 C19 -174.1(2) . . . . ?
C26 N27 C22 C23 -0.2(3) . . . . ?
C26 C25 C24 C23 -0.3(4) . . . . ?
C5 C6 C8 C10 -71.6(3) . . . . ?
C7 C9 C12 C2 -162.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_25244_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2n1yf3
_database_code_depnum_ccdc_archive 'CCDC 2444735'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Wang'
;Beijing Normal University
China
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2025-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H46 Fe N2 O'
_chemical_formula_sum            'C41 H46 Fe N2 O'
_chemical_formula_weight         638.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Fe'
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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9600(3)
_cell_length_b                   10.2250(3)
_cell_length_c                   32.0026(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3259.18(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7351
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7450
_cell_measurement_theta_min      4.5700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19690
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.278
_diffrn_reflns_theta_min         4.540
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  24.00   0.50    1.00    --  -47.15  75.00  14.00  166
  2  ω    -74.00 -32.00   0.50    2.67    -- -102.00  65.00-107.00   84
  3  ω     56.00  97.00   0.50    2.67    --  104.75 -75.00-112.00   82
  4  ω     70.00 130.00   0.50    2.67    --  104.75 -82.00   2.00  120
  5  ω     32.00  65.00   0.50    2.67    --  104.75 -82.00   2.00   66
  6  ω     51.00  77.00   0.50    2.67    --  104.75 -65.00 116.00   52
  7  ω   -110.00 -79.00   0.50    1.00    --  -47.15-125.00  30.00   62
  8  ω   -117.00 -91.00   0.50    1.00    --  -47.15-125.00  60.00   52
  9  ω   -106.00 -71.00   0.50    1.00    --  -47.15-125.00-180.00   70
 10  ω     33.00 105.00   0.50    1.00    --   47.15  65.00-107.00  144
 11  ω    -68.00 -39.00   0.50    2.67    -- -102.00  61.00-180.00   58
 12  ω   -171.00 -91.00   0.50    2.67    -- -102.00 -45.00 -30.00  160
 13  ω    -65.00 -39.00   0.50    2.67    -- -102.00  61.00-150.00   52
 14  ω   -160.00 -89.00   0.50    2.67    -- -102.00 -45.00 -60.00  142
 15  ω    140.00 166.00   0.50    2.67    --  104.75  61.00-150.00   52
 16  ω     89.00 115.00   0.50    2.67    --  104.75  61.00-150.00   52
 17  ω     34.00  73.00   0.50    2.67    --  104.75 -61.00  30.00   78
 18  ω     50.00  97.00   0.50    2.67    --  104.75 -77.00-150.00   94
 19  ω    145.00 171.00   0.50    2.67    --  104.75  30.00-180.00   52
 20  ω    103.00 129.00   0.50    2.67    --  104.75  30.00-180.00   52
 21  ω     32.00  66.00   0.50    2.67    --  104.75 -61.00   0.00   68
 22  ω   -157.00-144.50   0.50  100.00    -- -102.00 -75.00-111.00   25
;
_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      -0.0838679000
_diffrn_orient_matrix_UB_12      -0.0563569000
_diffrn_orient_matrix_UB_13      0.0361880000
_diffrn_orient_matrix_UB_21      0.0954869000
_diffrn_orient_matrix_UB_22      -0.1182864000
_diffrn_orient_matrix_UB_23      0.0026185000
_diffrn_orient_matrix_UB_31      0.0882286000
_diffrn_orient_matrix_UB_32      0.0743808000
_diffrn_orient_matrix_UB_33      0.0316188000
_diffrn_oxdiff_digest_hkl        
;
019d43f29072cd4412f7251099dcba2dd34da9
;
_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         0.737
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                5487
_reflns_number_total             6547
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 1867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(4)
_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     406
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     997
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0726
_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)+(0.1191P)²+3.2398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1935
_refine_ls_wR_factor_ref         0.2055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C016-C019
 1.5 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C005 \\sim C006 \\sim C007 \\sim C008 \\sim C009 \\sim C00A \\sim C00B \\sim
C00C \\sim C00D \\sim C00E \\sim C00F \\sim C00G \\sim C00H \\sim C00I \\sim
C00J \\sim C00K \\sim C00L \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim
C00Q \\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim
C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim
C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
4.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C00Y(H00C,H00J), C00Z(H00U,H00Y), C010(H01A,H01B), C011(H01C,
 H01D), C012(H01E,H01F), C013(H01G,H01H), C014(H01I,H01J), C015(H01K,H01L),
 C016(H01M,H01N), C017(H01O,H01P), C018(H01Q,H01R), C019(H01S,H01T)
4.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X)
;
_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
Fe01 Fe 0.36181(10) 0.97204(10) 0.28535(3) 0.0322(3) Uani 1 1 d . . . . .
O002 O 0.9085(5) 1.0324(5) 0.36022(15) 0.0421(11) Uani 1 1 d . . . . .
N003 N 0.9064(6) 0.8223(5) 0.38369(16) 0.0335(12) Uani 1 1 d . . . . .
N004 N 0.9706(6) 0.7647(6) 0.29783(18) 0.0361(12) Uani 1 1 d . . . . .
C005 C 0.7198(7) 0.6723(6) 0.37093(19) 0.0336(12) Uani 1 1 d . U . . .
C006 C 0.6291(7) 0.7821(6) 0.36432(19) 0.0346(11) Uani 1 1 d . U . . .
H006 H 0.661352 0.866037 0.372141 0.042 Uiso 1 1 calc R U . . .
C007 C 0.8958(7) 0.8691(6) 0.30833(19) 0.0319(12) Uani 1 1 d . U . . .
C008 C 0.4192(7) 0.8922(7) 0.3415(2) 0.0355(13) Uani 1 1 d . U . . .
C009 C 0.8960(7) 0.4538(6) 0.38057(18) 0.0342(12) Uani 1 1 d . U . . .
C00A C 0.8560(8) 0.6913(6) 0.37838(18) 0.0336(11) Uani 1 1 d . U . . .
C00B C 0.9469(7) 0.5849(6) 0.38299(19) 0.0329(12) Uani 1 1 d . U . . .
C00C C 0.9015(7) 0.9150(6) 0.3530(2) 0.0352(12) Uani 1 1 d . U . . .
C00D C 0.6729(8) 0.5404(7) 0.3688(2) 0.0385(13) Uani 1 1 d . U . . .
H00D H 0.580130 0.525885 0.363679 0.046 Uiso 1 1 calc R U . . .
C00E C 0.9895(8) 0.3502(7) 0.3836(2) 0.0409(13) Uani 1 1 d . U . . .
H00E H 0.958256 0.262500 0.382210 0.049 Uiso 1 1 calc R U . . .
C00F C 0.9765(8) 0.7351(7) 0.2571(2) 0.0413(14) Uani 1 1 d . U . . .
H00F H 1.029129 0.662063 0.248871 0.050 Uiso 1 1 calc R U . . .
C00G C 0.4637(7) 1.0258(7) 0.3386(2) 0.0345(12) Uani 1 1 d . U . . .
H00G H 0.554020 1.055208 0.340157 0.041 Uiso 1 1 calc R U . . .
C00H C 0.5041(7) 0.7770(6) 0.34827(19) 0.0344(12) Uani 1 1 d . U . . .
H00H H 0.468945 0.693837 0.340891 0.041 Uiso 1 1 calc R U . . .
C00I C 0.3245(7) 0.8483(7) 0.2361(2) 0.0386(14) Uani 1 1 d . U . . .
H00I H 0.287974 0.762676 0.237799 0.046 Uiso 1 1 calc R U . . .
C00J C 0.7544(8) 0.4338(6) 0.3738(2) 0.0394(13) Uani 1 1 d . U . . .
C00K C 0.2502(7) 0.9667(7) 0.2315(2) 0.0373(13) Uani 1 1 d . U . . .
H00K H 0.155230 0.973508 0.229801 0.045 Uiso 1 1 calc R U . . .
C00L C 0.3417(7) 1.0721(7) 0.22992(19) 0.0358(13) Uani 1 1 d . U . . .
H00L H 0.319190 1.161887 0.226831 0.043 Uiso 1 1 calc R U . . .
C00M C 1.1729(8) 0.5011(7) 0.3908(2) 0.0405(14) Uani 1 1 d . U . . .
H00M H 1.266479 0.515848 0.394027 0.049 Uiso 1 1 calc R U . . .
C00N C 1.0852(8) 0.6046(7) 0.38842(19) 0.0372(13) Uani 1 1 d . U . . .
H00N H 1.118887 0.691274 0.390503 0.045 Uiso 1 1 calc R U . . .
C00O C 0.2772(7) 0.8918(7) 0.3374(2) 0.0348(13) Uani 1 1 d . U . . .
H00O H 0.221540 0.816387 0.338089 0.042 Uiso 1 1 calc R U . . .
C00P C 0.9098(8) 0.8057(8) 0.2262(2) 0.0452(16) Uani 1 1 d . U . . .
H00P H 0.917931 0.782455 0.197545 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.4739(7) 1.0197(8) 0.2338(2) 0.0383(13) Uani 1 1 d . U . . .
H00Q H 0.555298 1.068184 0.233884 0.046 Uiso 1 1 calc R U . . .
C00R C 0.4616(8) 0.8811(7) 0.2375(2) 0.0377(13) Uani 1 1 d . U . . .
H00R H 0.533861 0.821165 0.240500 0.045 Uiso 1 1 calc R U . . .
C00S C 0.8255(7) 0.9419(7) 0.2798(2) 0.0365(13) Uani 1 1 d . U . . .
H00S H 0.772735 1.014036 0.288753 0.044 Uiso 1 1 calc R U . . .
C00T C 0.3485(7) 1.1058(7) 0.3330(2) 0.0376(13) Uani 1 1 d . U . . .
H00T H 0.348680 1.198304 0.330260 0.045 Uiso 1 1 calc R U . . .
C00U C 0.9345(8) 0.8638(8) 0.4271(2) 0.0430(14) Uani 1 1 d . U . . .
H00A H 0.985745 0.946721 0.426404 0.052 Uiso 1 1 calc R U . . .
H00B H 0.991692 0.796939 0.440655 0.052 Uiso 1 1 calc R U . . .
C00V C 1.1221(9) 0.3731(7) 0.3883(2) 0.0424(14) Uani 1 1 d . U . . .
H00V H 1.182347 0.301293 0.390022 0.051 Uiso 1 1 calc R U . . .
C00W C 0.2318(8) 1.0232(8) 0.3321(2) 0.0407(13) Uani 1 1 d . U . . .
H00W H 0.141426 1.050912 0.328683 0.049 Uiso 1 1 calc R U . . .
C00X C 0.8321(8) 0.9096(8) 0.2383(2) 0.0428(14) Uani 1 1 d . U . . .
H00X H 0.783349 0.958667 0.218190 0.051 Uiso 1 1 calc R U . . .
C00Y C 0.6950(9) 0.2993(7) 0.3726(2) 0.0465(15) Uani 1 1 d . U . . .
H00C H 0.750456 0.244136 0.353935 0.056 Uiso 1 1 calc R U . . .
H00J H 0.604105 0.304895 0.360252 0.056 Uiso 1 1 calc R U . . .
C00Z C 0.8071(10) 0.8836(10) 0.4535(3) 0.0575(17) Uani 1 1 d . U . . .
H00U H 0.754662 0.801318 0.454002 0.069 Uiso 1 1 calc R U . . .
H00Y H 0.750591 0.952207 0.440544 0.069 Uiso 1 1 calc R U . . .
C010 C 0.5790(11) 0.3089(11) 0.4428(3) 0.069(2) Uani 1 1 d . U . . .
H01A H 0.603652 0.402572 0.444438 0.082 Uiso 1 1 calc R U . . .
H01B H 0.488128 0.301765 0.430441 0.082 Uiso 1 1 calc R U . . .
C011 C 0.8431(12) 0.9239(11) 0.4986(3) 0.073(2) Uani 1 1 d . U . . .
H01C H 0.892320 1.007969 0.497667 0.087 Uiso 1 1 calc R U . . .
H01D H 0.758957 0.938504 0.514331 0.087 Uiso 1 1 calc R U . . .
C012 C 0.9240(13) 0.8290(12) 0.5209(3) 0.079(2) Uani 1 1 d . U . . .
H01E H 0.948173 0.861677 0.549018 0.094 Uiso 1 1 calc R U . . .
H01F H 1.007389 0.808828 0.505308 0.094 Uiso 1 1 calc R U . . .
C013 C 0.6844(12) 0.2314(10) 0.4155(3) 0.0677(19) Uani 1 1 d . U . . .
H01G H 0.773038 0.231182 0.429511 0.081 Uiso 1 1 calc R U . . .
H01H H 0.654931 0.139613 0.411870 0.081 Uiso 1 1 calc R U . . .
C014 C 0.8028(15) 0.4774(15) 0.5495(4) 0.094(3) Uani 1 1 d . U . . .
H01I H 0.851305 0.401167 0.561109 0.113 Uiso 1 1 calc R U . . .
H01J H 0.732976 0.502460 0.569985 0.113 Uiso 1 1 calc R U . . .
C015 C 0.6960(15) 0.2943(14) 0.5119(4) 0.090(3) Uani 1 1 d . U . . .
H01K H 0.775798 0.243715 0.502966 0.108 Uiso 1 1 calc R U . . .
H01L H 0.678593 0.270576 0.541347 0.108 Uiso 1 1 calc R U . . .
C016 C 0.8281(15) 0.7007(12) 0.5241(4) 0.095(2) Uani 1 1 d D U . . .
H01M H 0.746001 0.721788 0.540217 0.114 Uiso 1 1 calc R U . . .
H01N H 0.800972 0.671784 0.495836 0.114 Uiso 1 1 calc R U . . .
C017 C 0.7362(16) 0.4361(14) 0.5116(4) 0.092(2) Uani 1 1 d . U . . .
H01O H 0.796831 0.451853 0.487586 0.111 Uiso 1 1 calc R U . . .
H01P H 0.654938 0.490376 0.507450 0.111 Uiso 1 1 calc R U . . .
C018 C 0.5819(16) 0.2451(16) 0.4874(4) 0.096(3) Uani 1 1 d . U . . .
H01Q H 0.497131 0.265201 0.502195 0.116 Uiso 1 1 calc R U . . .
H01R H 0.588965 0.148904 0.484605 0.116 Uiso 1 1 calc R U . . .
C019 C 0.9051(15) 0.5941(13) 0.5456(4) 0.107(3) Uani 1 1 d D U . . .
H01S H 0.935684 0.623039 0.573574 0.129 Uiso 1 1 calc R U . . .
H01T H 0.984367 0.568149 0.528903 0.129 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
Fe01 C008 2.055(7) . ?
Fe01 C00G 2.058(7) . ?
Fe01 C00I 2.056(7) . ?
Fe01 C00K 2.052(6) . ?
Fe01 C00L 2.058(6) . ?
Fe01 C00O 2.040(6) . ?
Fe01 C00Q 2.051(7) . ?
Fe01 C00R 2.048(7) . ?
Fe01 C00T 2.052(7) . ?
Fe01 C00W 2.047(7) . ?
O002 C00C 1.225(8) . ?
N003 C00A 1.440(8) . ?
N003 C00C 1.366(8) . ?
N003 C00U 1.478(8) . ?
N004 C007 1.345(9) . ?
N004 C00F 1.339(9) . ?
C005 C006 1.456(10) . ?
C005 C00A 1.391(10) . ?
C005 C00D 1.430(9) . ?
C006 H006 0.9500 . ?
C006 C00H 1.347(10) . ?
C007 C00C 1.506(9) . ?
C007 C00S 1.369(9) . ?
C008 C00G 1.439(10) . ?
C008 C00H 1.466(10) . ?
C008 C00O 1.420(10) . ?
C009 C00B 1.435(9) . ?
C009 C00E 1.414(10) . ?
C009 C00J 1.441(11) . ?
C00A C00B 1.423(9) . ?
C00B C00N 1.403(11) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.368(10) . ?
C00E H00E 0.9500 . ?
C00E C00V 1.351(12) . ?
C00F H00F 0.9500 . ?
C00F C00P 1.394(11) . ?
C00G H00G 0.9500 . ?
C00G C00T 1.420(10) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00K 1.426(10) . ?
C00I C00R 1.407(11) . ?
C00J C00Y 1.498(10) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.412(10) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.428(10) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.375(10) . ?
C00M C00V 1.405(11) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00W 1.428(10) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.371(11) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.427(10) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00X 1.370(10) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.437(11) . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9900 . ?
C00U C00Z 1.538(12) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00C 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Y C013 1.542(12) . ?
C00Z H00U 0.9900 . ?
C00Z H00Y 0.9900 . ?
C00Z C011 1.543(12) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C013 1.580(15) . ?
C010 C018 1.569(16) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C012 1.450(17) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C012 C016 1.626(18) . ?
C013 H01G 0.9900 . ?
C013 H01H 0.9900 . ?
C014 H01I 0.9900 . ?
C014 H01J 0.9900 . ?
C014 C017 1.445(18) . ?
C014 C019 1.57(2) . ?
C015 H01K 0.9900 . ?
C015 H01L 0.9900 . ?
C015 C017 1.504(19) . ?
C015 C018 1.469(19) . ?
C016 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C016 C019 1.4994(14) . ?
C017 H01O 0.9900 . ?
C017 H01P 0.9900 . ?
C018 H01Q 0.9900 . ?
C018 H01R 0.9900 . ?
C019 H01S 0.9900 . ?
C019 H01T 0.9900 . ?

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
C008 Fe01 C00G 40.9(3) . . ?
C008 Fe01 C00I 118.5(3) . . ?
C008 Fe01 C00L 168.1(3) . . ?
C00I Fe01 C00G 152.7(3) . . ?
C00I Fe01 C00L 68.1(3) . . ?
C00K Fe01 C008 151.0(3) . . ?
C00K Fe01 C00G 165.9(3) . . ?
C00K Fe01 C00I 40.6(3) . . ?
C00K Fe01 C00L 40.2(3) . . ?
C00K Fe01 C00T 127.4(3) . . ?
C00L Fe01 C00G 129.0(3) . . ?
C00O Fe01 C008 40.6(3) . . ?
C00O Fe01 C00G 68.6(3) . . ?
C00O Fe01 C00I 107.7(3) . . ?
C00O Fe01 C00K 116.9(3) . . ?
C00O Fe01 C00L 149.8(3) . . ?
C00O Fe01 C00Q 167.9(3) . . ?
C00O Fe01 C00R 128.9(3) . . ?
C00O Fe01 C00T 68.6(3) . . ?
C00O Fe01 C00W 40.9(3) . . ?
C00Q Fe01 C008 130.3(3) . . ?
C00Q Fe01 C00G 109.5(3) . . ?
C00Q Fe01 C00I 68.1(3) . . ?
C00Q Fe01 C00K 68.0(3) . . ?
C00Q Fe01 C00L 40.7(3) . . ?
C00Q Fe01 C00T 118.3(3) . . ?
C00R Fe01 C008 109.8(3) . . ?
C00R Fe01 C00G 120.0(3) . . ?
C00R Fe01 C00I 40.1(3) . . ?
C00R Fe01 C00K 67.9(3) . . ?
C00R Fe01 C00L 68.2(3) . . ?
C00R Fe01 C00Q 40.7(3) . . ?
C00R Fe01 C00T 152.7(3) . . ?
C00T Fe01 C008 68.5(3) . . ?
C00T Fe01 C00G 40.4(3) . . ?
C00T Fe01 C00I 165.5(3) . . ?
C00T Fe01 C00L 107.6(3) . . ?
C00W Fe01 C008 68.8(3) . . ?
C00W Fe01 C00G 68.8(3) . . ?
C00W Fe01 C00I 127.2(3) . . ?
C00W Fe01 C00K 106.2(3) . . ?
C00W Fe01 C00L 116.2(3) . . ?
C00W Fe01 C00Q 150.7(3) . . ?
C00W Fe01 C00R 165.8(3) . . ?
C00W Fe01 C00T 41.0(3) . . ?
C00A N003 C00U 116.3(5) . . ?
C00C N003 C00A 123.2(5) . . ?
C00C N003 C00U 118.9(5) . . ?
C00F N004 C007 116.5(6) . . ?
C00A C005 C006 121.5(6) . . ?
C00A C005 C00D 117.3(6) . . ?
C00D C005 C006 121.2(6) . . ?
C005 C006 H006 116.6 . . ?
C00H C006 C005 126.8(6) . . ?
C00H C006 H006 116.6 . . ?
N004 C007 C00C 117.6(6) . . ?
N004 C007 C00S 123.2(6) . . ?
C00S C007 C00C 118.9(6) . . ?
C00G C008 Fe01 69.6(4) . . ?
C00G C008 C00H 126.5(6) . . ?
C00H C008 Fe01 127.5(5) . . ?
C00O C008 Fe01 69.1(4) . . ?
C00O C008 C00G 107.7(6) . . ?
C00O C008 C00H 125.8(7) . . ?
C00B C009 C00J 119.1(6) . . ?
C00E C009 C00B 117.6(6) . . ?
C00E C009 C00J 123.2(6) . . ?
C005 C00A N003 119.3(6) . . ?
C005 C00A C00B 122.1(6) . . ?
C00B C00A N003 118.5(6) . . ?
C00A C00B C009 119.0(6) . . ?
C00N C00B C009 119.2(6) . . ?
C00N C00B C00A 121.8(6) . . ?
O002 C00C N003 122.9(6) . . ?
O002 C00C C007 119.1(6) . . ?
N003 C00C C007 117.9(5) . . ?
C005 C00D H00D 118.3 . . ?
C00J C00D C005 123.5(7) . . ?
C00J C00D H00D 118.3 . . ?
C009 C00E H00E 119.3 . . ?
C00V C00E C009 121.4(7) . . ?
C00V C00E H00E 119.3 . . ?
N004 C00F H00F 118.2 . . ?
N004 C00F C00P 123.6(7) . . ?
C00P C00F H00F 118.2 . . ?
Fe01 C00G H00G 126.5 . . ?
C008 C00G Fe01 69.4(4) . . ?
C008 C00G H00G 126.1 . . ?
C00T C00G Fe01 69.6(4) . . ?
C00T C00G C008 107.8(6) . . ?
C00T C00G H00G 126.1 . . ?
C006 C00H C008 123.9(6) . . ?
C006 C00H H00H 118.0 . . ?
C008 C00H H00H 118.0 . . ?
Fe01 C00I H00I 126.3 . . ?
C00K C00I Fe01 69.5(4) . . ?
C00K C00I H00I 126.1 . . ?
C00R C00I Fe01 69.7(4) . . ?
C00R C00I H00I 126.1 . . ?
C00R C00I C00K 107.7(6) . . ?
C009 C00J C00Y 121.4(6) . . ?
C00D C00J C009 119.0(6) . . ?
C00D C00J C00Y 119.6(7) . . ?
Fe01 C00K H00K 125.8 . . ?
C00I C00K Fe01 69.8(4) . . ?
C00I C00K H00K 125.8 . . ?
C00L C00K Fe01 70.1(4) . . ?
C00L C00K C00I 108.5(6) . . ?
C00L C00K H00K 125.8 . . ?
Fe01 C00L H00L 126.4 . . ?
C00K C00L Fe01 69.7(4) . . ?
C00K C00L H00L 126.1 . . ?
C00K C00L C00Q 107.8(6) . . ?
C00Q C00L Fe01 69.4(4) . . ?
C00Q C00L H00L 126.1 . . ?
C00N C00M H00M 120.5 . . ?
C00N C00M C00V 119.0(7) . . ?
C00V C00M H00M 120.5 . . ?
C00B C00N H00N 119.3 . . ?
C00M C00N C00B 121.3(7) . . ?
C00M C00N H00N 119.3 . . ?
Fe01 C00O H00O 125.9 . . ?
C008 C00O Fe01 70.3(4) . . ?
C008 C00O H00O 125.6 . . ?
C008 C00O C00W 108.9(6) . . ?
C00W C00O Fe01 69.8(4) . . ?
C00W C00O H00O 125.6 . . ?
C00F C00P H00P 121.0 . . ?
C00X C00P C00F 118.0(7) . . ?
C00X C00P H00P 121.0 . . ?
Fe01 C00Q H00Q 125.9 . . ?
C00L C00Q Fe01 69.9(4) . . ?
C00L C00Q H00Q 126.2 . . ?
C00R C00Q Fe01 69.5(4) . . ?
C00R C00Q C00L 107.5(7) . . ?
C00R C00Q H00Q 126.2 . . ?
Fe01 C00R H00R 125.9 . . ?
C00I C00R Fe01 70.2(4) . . ?
C00I C00R C00Q 108.5(7) . . ?
C00I C00R H00R 125.8 . . ?
C00Q C00R Fe01 69.7(4) . . ?
C00Q C00R H00R 125.8 . . ?
C007 C00S H00S 120.3 . . ?
C007 C00S C00X 119.4(7) . . ?
C00X C00S H00S 120.3 . . ?
Fe01 C00T H00T 126.5 . . ?
C00G C00T Fe01 70.0(4) . . ?
C00G C00T H00T 125.7 . . ?
C00G C00T C00W 108.5(6) . . ?
C00W C00T Fe01 69.3(4) . . ?
C00W C00T H00T 125.7 . . ?
N003 C00U H00A 108.9 . . ?
N003 C00U H00B 108.9 . . ?
N003 C00U C00Z 113.4(6) . . ?
H00A C00U H00B 107.7 . . ?
C00Z C00U H00A 108.9 . . ?
C00Z C00U H00B 108.9 . . ?
C00E C00V C00M 121.3(7) . . ?
C00E C00V H00V 119.3 . . ?
C00M C00V H00V 119.3 . . ?
Fe01 C00W H00W 126.2 . . ?
C00O C00W Fe01 69.3(4) . . ?
C00O C00W C00T 107.1(6) . . ?
C00O C00W H00W 126.4 . . ?
C00T C00W Fe01 69.7(4) . . ?
C00T C00W H00W 126.4 . . ?
C00P C00X H00X 120.4 . . ?
C00S C00X C00P 119.2(7) . . ?
C00S C00X H00X 120.4 . . ?
C00J C00Y H00C 108.6 . . ?
C00J C00Y H00J 108.6 . . ?
C00J C00Y C013 114.7(7) . . ?
H00C C00Y H00J 107.6 . . ?
C013 C00Y H00C 108.6 . . ?
C013 C00Y H00J 108.6 . . ?
C00U C00Z H00U 109.5 . . ?
C00U C00Z H00Y 109.5 . . ?
C00U C00Z C011 110.9(8) . . ?
H00U C00Z H00Y 108.0 . . ?
C011 C00Z H00U 109.5 . . ?
C011 C00Z H00Y 109.5 . . ?
H01A C010 H01B 108.6 . . ?
C013 C010 H01A 110.5 . . ?
C013 C010 H01B 110.5 . . ?
C018 C010 H01A 110.5 . . ?
C018 C010 H01B 110.5 . . ?
C018 C010 C013 106.4(10) . . ?
C00Z C011 H01C 108.7 . . ?
C00Z C011 H01D 108.7 . . ?
H01C C011 H01D 107.6 . . ?
C012 C011 C00Z 114.3(9) . . ?
C012 C011 H01C 108.7 . . ?
C012 C011 H01D 108.7 . . ?
C011 C012 H01E 110.9 . . ?
C011 C012 H01F 110.9 . . ?
C011 C012 C016 104.2(10) . . ?
H01E C012 H01F 108.9 . . ?
C016 C012 H01E 110.9 . . ?
C016 C012 H01F 110.9 . . ?
C00Y C013 C010 108.2(8) . . ?
C00Y C013 H01G 110.1 . . ?
C00Y C013 H01H 110.1 . . ?
C010 C013 H01G 110.1 . . ?
C010 C013 H01H 110.1 . . ?
H01G C013 H01H 108.4 . . ?
H01I C014 H01J 107.3 . . ?
C017 C014 H01I 108.1 . . ?
C017 C014 H01J 108.1 . . ?
C017 C014 C019 116.9(10) . . ?
C019 C014 H01I 108.1 . . ?
C019 C014 H01J 108.1 . . ?
H01K C015 H01L 106.6 . . ?
C017 C015 H01K 106.8 . . ?
C017 C015 H01L 106.8 . . ?
C018 C015 H01K 106.8 . . ?
C018 C015 H01L 106.8 . . ?
C018 C015 C017 122.2(12) . . ?
C012 C016 H01M 110.0 . . ?
C012 C016 H01N 110.0 . . ?
H01M C016 H01N 108.4 . . ?
C019 C016 C012 108.3(11) . . ?
C019 C016 H01M 110.0 . . ?
C019 C016 H01N 110.0 . . ?
C014 C017 C015 113.5(11) . . ?
C014 C017 H01O 108.9 . . ?
C014 C017 H01P 108.9 . . ?
C015 C017 H01O 108.9 . . ?
C015 C017 H01P 108.9 . . ?
H01O C017 H01P 107.7 . . ?
C010 C018 H01Q 109.5 . . ?
C010 C018 H01R 109.5 . . ?
C015 C018 C010 110.9(11) . . ?
C015 C018 H01Q 109.5 . . ?
C015 C018 H01R 109.5 . . ?
H01Q C018 H01R 108.0 . . ?
C014 C019 H01S 110.8 . . ?
C014 C019 H01T 110.8 . . ?
C016 C019 C014 104.8(11) . . ?
C016 C019 H01S 110.8 . . ?
C016 C019 H01T 110.8 . . ?
H01S C019 H01T 108.9 . . ?

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
Fe01 C008 C00G C00T 59.2(4) . . . . ?
Fe01 C008 C00H C006 111.0(7) . . . . ?
Fe01 C008 C00O C00W -59.4(5) . . . . ?
Fe01 C00G C00T C00W 58.8(5) . . . . ?
Fe01 C00I C00K C00L 59.7(5) . . . . ?
Fe01 C00I C00R C00Q -59.5(5) . . . . ?
Fe01 C00K C00L C00Q 59.1(5) . . . . ?
Fe01 C00L C00Q C00R 59.6(5) . . . . ?
Fe01 C00O C00W C00T -59.6(5) . . . . ?
Fe01 C00Q C00R C00I 59.8(5) . . . . ?
Fe01 C00T C00W C00O 59.4(5) . . . . ?
N003 C00A C00B C009 175.8(5) . . . . ?
N003 C00A C00B C00N -6.4(9) . . . . ?
N003 C00U C00Z C011 178.8(7) . . . . ?
N004 C007 C00C O002 137.3(7) . . . . ?
N004 C007 C00C N003 -39.1(9) . . . . ?
N004 C007 C00S C00X -1.1(10) . . . . ?
N004 C00F C00P C00X -1.2(11) . . . . ?
C005 C006 C00H C008 -178.4(6) . . . . ?
C005 C00A C00B C009 -1.1(9) . . . . ?
C005 C00A C00B C00N 176.8(6) . . . . ?
C005 C00D C00J C009 -1.6(10) . . . . ?
C005 C00D C00J C00Y 177.8(6) . . . . ?
C006 C005 C00A N003 6.1(9) . . . . ?
C006 C005 C00A C00B -177.1(6) . . . . ?
C006 C005 C00D C00J 178.4(6) . . . . ?
C007 N004 C00F C00P -0.4(11) . . . . ?
C007 C00S C00X C00P -0.5(10) . . . . ?
C008 C00G C00T Fe01 -59.1(5) . . . . ?
C008 C00G C00T C00W -0.3(7) . . . . ?
C008 C00O C00W Fe01 59.7(5) . . . . ?
C008 C00O C00W C00T 0.0(8) . . . . ?
C009 C00B C00N C00M 1.1(9) . . . . ?
C009 C00E C00V C00M 0.5(10) . . . . ?
C009 C00J C00Y C013 73.5(10) . . . . ?
C00A N003 C00C O002 159.1(7) . . . . ?
C00A N003 C00C C007 -24.7(10) . . . . ?
C00A N003 C00U C00Z -70.4(9) . . . . ?
C00A C005 C006 C00H 164.7(6) . . . . ?
C00A C005 C00D C00J 0.2(10) . . . . ?
C00A C00B C00N C00M -176.8(6) . . . . ?
C00B C009 C00E C00V -0.3(9) . . . . ?
C00B C009 C00J C00D 1.7(9) . . . . ?
C00B C009 C00J C00Y -177.7(6) . . . . ?
C00C N003 C00A C005 -63.2(9) . . . . ?
C00C N003 C00A C00B 119.9(7) . . . . ?
C00C N003 C00U C00Z 95.9(8) . . . . ?
C00C C007 C00S C00X 172.6(6) . . . . ?
C00D C005 C006 C00H -13.5(10) . . . . ?
C00D C005 C00A N003 -175.7(5) . . . . ?
C00D C005 C00A C00B 1.2(9) . . . . ?
C00D C00J C00Y C013 -105.8(9) . . . . ?
C00E C009 C00B C00A 177.5(6) . . . . ?
C00E C009 C00B C00N -0.4(9) . . . . ?
C00E C009 C00J C00D -176.1(6) . . . . ?
C00E C009 C00J C00Y 4.5(10) . . . . ?
C00F N004 C007 C00C -172.3(6) . . . . ?
C00F N004 C007 C00S 1.5(10) . . . . ?
C00F C00P C00X C00S 1.6(11) . . . . ?
C00G C008 C00H C006 19.7(11) . . . . ?
C00G C008 C00O Fe01 59.2(5) . . . . ?
C00G C008 C00O C00W -0.2(8) . . . . ?
C00G C00T C00W Fe01 -59.2(4) . . . . ?
C00G C00T C00W C00O 0.2(7) . . . . ?
C00H C008 C00G Fe01 122.2(7) . . . . ?
C00H C008 C00G C00T -178.6(6) . . . . ?
C00H C008 C00O Fe01 -121.9(7) . . . . ?
C00H C008 C00O C00W 178.8(6) . . . . ?
C00I C00K C00L Fe01 -59.5(5) . . . . ?
C00I C00K C00L C00Q -0.4(7) . . . . ?
C00J C009 C00B C00A -0.4(9) . . . . ?
C00J C009 C00B C00N -178.3(6) . . . . ?
C00J C009 C00E C00V 177.4(6) . . . . ?
C00J C00Y C013 C010 66.6(11) . . . . ?
C00K C00I C00R Fe01 59.3(5) . . . . ?
C00K C00I C00R C00Q -0.1(8) . . . . ?
C00K C00L C00Q Fe01 -59.3(5) . . . . ?
C00K C00L C00Q C00R 0.3(8) . . . . ?
C00L C00Q C00R Fe01 -59.9(5) . . . . ?
C00L C00Q C00R C00I -0.1(8) . . . . ?
C00N C00M C00V C00E 0.2(10) . . . . ?
C00O C008 C00G Fe01 -58.8(5) . . . . ?
C00O C008 C00G C00T 0.3(8) . . . . ?
C00O C008 C00H C006 -159.1(7) . . . . ?
C00R C00I C00K Fe01 -59.4(5) . . . . ?
C00R C00I C00K C00L 0.3(8) . . . . ?
C00S C007 C00C O002 -36.7(10) . . . . ?
C00S C007 C00C N003 146.9(6) . . . . ?
C00U N003 C00A C005 102.5(7) . . . . ?
C00U N003 C00A C00B -74.5(8) . . . . ?
C00U N003 C00C O002 -6.2(11) . . . . ?
C00U N003 C00C C007 170.0(6) . . . . ?
C00U C00Z C011 C012 -60.2(12) . . . . ?
C00V C00M C00N C00B -1.0(9) . . . . ?
C00Z C011 C012 C016 -63.6(12) . . . . ?
C011 C012 C016 C019 178.0(10) . . . . ?
C012 C016 C019 C014 177.1(10) . . . . ?
C013 C010 C018 C015 80.5(14) . . . . ?
C017 C014 C019 C016 52.6(17) . . . . ?
C017 C015 C018 C010 41.6(18) . . . . ?
C018 C010 C013 C00Y -174.6(9) . . . . ?
C018 C015 C017 C014 152.8(13) . . . . ?
C019 C014 C017 C015 152.1(13) . . . . ?

_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 1.680
_oxdiff_exptl_absorpt_empirical_full_min 0.758
