# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2038549'
loop_
_audit_author_name
_audit_author_address
'Wei-Peng Chen'
;Frontier Institute of Science and Technology (FIST), Xi an Jiaotong University
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H19 N O3'
_chemical_formula_sum            'C20 H19 N O3'
_chemical_formula_weight         321.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.71(2)
_cell_length_b                   10.124(13)
_cell_length_c                   9.800(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.618(16)
_cell_angle_gamma                90
_cell_volume                     1643(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2394
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.270
_cell_measurement_theta_min      2.358
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12597
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.358
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1652
_reflns_number_total             2839
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      0.953
_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)+(0.1640P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C17(H17),
 C18(H18)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.5180(2) 0.2944(4) 0.5746(3) 0.0452(9) Uani 1 1 d . . . . .
H1 H 0.4866 0.3527 0.5168 0.054 Uiso 1 1 calc R . . . .
C2 C 0.6008(2) 0.3176(4) 0.6066(4) 0.0521(10) Uani 1 1 d . . . . .
H2 H 0.6240 0.3902 0.5689 0.063 Uiso 1 1 calc R . . . .
C3 C 0.6484(2) 0.2337(4) 0.6936(4) 0.0517(10) Uani 1 1 d . . . . .
H3 H 0.7034 0.2500 0.7158 0.062 Uiso 1 1 calc R . . . .
C4 C 0.6133(2) 0.1251(4) 0.7474(4) 0.0489(9) Uani 1 1 d . . . . .
H4 H 0.6452 0.0676 0.8053 0.059 Uiso 1 1 calc R . . . .
C5 C 0.5310(2) 0.1005(4) 0.7162(3) 0.0443(9) Uani 1 1 d . . . . .
H5 H 0.5086 0.0273 0.7542 0.053 Uiso 1 1 calc R . . . .
C6 C 0.48138(19) 0.1846(3) 0.6281(3) 0.0389(8) Uani 1 1 d . . . . .
C7 C 0.39264(19) 0.1576(3) 0.5967(3) 0.0375(8) Uani 1 1 d . . . . .
C8 C 0.3653(2) 0.0322(4) 0.5707(3) 0.0455(9) Uani 1 1 d . . . . .
H8 H 0.4043 -0.0337 0.5750 0.055 Uiso 1 1 calc R . . . .
C9 C 0.2791(2) -0.0116(4) 0.5360(4) 0.0480(9) Uani 1 1 d . . . . .
H9A H 0.2694 -0.0332 0.4388 0.058 Uiso 1 1 calc R . . . .
H9B H 0.2713 -0.0916 0.5871 0.058 Uiso 1 1 calc R . . . .
C10 C 0.2343(2) 0.1436(4) 0.7044(3) 0.0469(9) Uani 1 1 d . . . . .
H10A H 0.2671 0.0836 0.7655 0.056 Uiso 1 1 calc R . . . .
H10B H 0.1834 0.1563 0.7402 0.056 Uiso 1 1 calc R . . . .
C11 C 0.2773(2) 0.2753(4) 0.7001(3) 0.0466(9) Uani 1 1 d . . . . .
H11A H 0.2378 0.3445 0.6766 0.056 Uiso 1 1 calc R . . . .
H11B H 0.3059 0.2947 0.7906 0.056 Uiso 1 1 calc R . . . .
C12 C 0.3362(2) 0.2746(3) 0.5970(3) 0.0394(8) Uani 1 1 d . . . . .
C13 C 0.1441(2) 0.0971(3) 0.4858(3) 0.0387(8) Uani 1 1 d . . . . .
C14 C 0.1219(2) 0.0144(4) 0.3703(3) 0.0452(9) Uani 1 1 d . . . . .
H14 H 0.1576 -0.0500 0.3477 0.054 Uiso 1 1 calc R . . . .
C15 C 0.0475(2) 0.0291(4) 0.2907(3) 0.0440(9) Uani 1 1 d . . . . .
H15 H 0.0343 -0.0257 0.2149 0.053 Uiso 1 1 calc R . . . .
C16 C -0.0081(2) 0.1235(4) 0.3211(3) 0.0427(9) Uani 1 1 d . . . . .
C17 C 0.0128(2) 0.2049(4) 0.4362(3) 0.0460(9) Uani 1 1 d . . . . .
H17 H -0.0239 0.2673 0.4596 0.055 Uiso 1 1 calc R . . . .
C18 C 0.0880(2) 0.1929(4) 0.5156(3) 0.0463(9) Uani 1 1 d . . . . .
H18 H 0.1014 0.2494 0.5900 0.056 Uiso 1 1 calc R . . . .
C19 C -0.0892(2) 0.1404(4) 0.2394(4) 0.0450(9) Uani 1 1 d . . . . .
C20 C -0.1718(2) 0.0846(4) 0.0303(4) 0.0567(11) Uani 1 1 d . . . . .
H20A H -0.2159 0.0559 0.0765 0.085 Uiso 1 1 calc GR . . . .
H20B H -0.1702 0.0324 -0.0511 0.085 Uiso 1 1 calc GR . . . .
H20C H -0.1790 0.1759 0.0051 0.085 Uiso 1 1 calc GR . . . .
N1 N 0.21919(17) 0.0861(3) 0.5657(3) 0.0443(8) Uani 1 1 d . . . . .
O1 O 0.34105(14) 0.3664(2) 0.5176(2) 0.0493(7) Uani 1 1 d . . . . .
O2 O -0.14309(15) 0.2112(3) 0.2703(3) 0.0586(8) Uani 1 1 d . . . . .
O3 O -0.09598(15) 0.0688(3) 0.1221(2) 0.0541(7) Uani 1 1 d . . . . .


_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
C1 C2 1.396(5) . ?
C1 C6 1.404(5) . ?
C2 C3 1.379(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.391(5) . ?
C5 C6 1.402(5) . ?
C6 C7 1.499(5) . ?
C7 C8 1.362(5) . ?
C7 C12 1.514(5) . ?
C8 C9 1.502(5) . ?
C9 N1 1.463(5) . ?
C10 C11 1.518(5) . ?
C10 N1 1.470(5) . ?
C11 C12 1.500(5) . ?
C12 O1 1.222(4) . ?
C13 C14 1.417(5) . ?
C13 C18 1.406(5) . ?
C13 N1 1.393(4) . ?
C14 C15 1.386(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.403(5) . ?
C16 C19 1.489(5) . ?
C17 C18 1.393(5) . ?
C19 O2 1.220(4) . ?
C19 O3 1.352(4) . ?
C20 O3 1.461(4) . ?

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
C2 C1 C6 121.1(3) . . ?
C3 C2 C1 120.6(4) . . ?
C2 C3 C4 119.1(4) . . ?
C3 C4 C5 121.0(3) . . ?
C4 C5 C6 120.9(3) . . ?
C1 C6 C7 122.4(3) . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C7 120.2(3) . . ?
C6 C7 C12 117.1(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 C12 122.4(3) . . ?
C7 C8 C9 127.3(3) . . ?
N1 C9 C8 114.6(3) . . ?
N1 C10 C11 110.3(3) . . ?
C12 C11 C10 111.7(3) . . ?
C11 C12 C7 118.0(3) . . ?
O1 C12 C7 120.0(3) . . ?
O1 C12 C11 122.0(3) . . ?
C18 C13 C14 117.6(3) . . ?
N1 C13 C14 121.5(3) . . ?
N1 C13 C18 120.9(3) . . ?
C15 C14 C13 120.4(3) . . ?
C14 C15 C16 121.8(3) . . ?
C15 C16 C17 118.3(3) . . ?
C15 C16 C19 123.3(3) . . ?
C17 C16 C19 118.4(3) . . ?
C18 C17 C16 120.5(3) . . ?
C17 C18 C13 121.4(3) . . ?
O2 C19 C16 125.7(3) . . ?
O2 C19 O3 123.0(3) . . ?
O3 C19 C16 111.3(3) . . ?
C9 N1 C10 114.5(3) . . ?
C13 N1 C9 122.1(3) . . ?
C13 N1 C10 121.3(3) . . ?
C19 O3 C20 115.7(3) . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2038550'
loop_
_audit_author_name
_audit_author_address
'Wei-Peng Chen'
;Frontier Institute of Science and Technology (FIST), Xi an Jiaotong University
China
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H30 N2 O4'
_chemical_formula_weight         554.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.241(13)
_cell_length_b                   10.248(13)
_cell_length_c                   13.994(18)
_cell_angle_alpha                82.237(17)
_cell_angle_beta                 82.222(17)
_cell_angle_gamma                87.202(17)
_cell_volume                     1441(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3440
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   0.986
_exptl_transmission_factor_max   0.990
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11468
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.481
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5040
_reflns_number_gt                3614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5040
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.35373(17) 0.70419(17) 1.19090(13) 0.0292(4) Uani 1 1 d . . . . .
C2 C 0.37389(18) 0.57199(18) 1.22978(14) 0.0345(4) Uani 1 1 d . . . . .
H2 H 0.3834 0.5053 1.1881 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3801(2) 0.5379(2) 1.32907(14) 0.0407(5) Uani 1 1 d . . . . .
H3 H 0.3926 0.4481 1.3546 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3680(2) 0.6345(2) 1.39087(14) 0.0432(5) Uani 1 1 d . . . . .
H4 H 0.3729 0.6110 1.4584 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3487(2) 0.7661(2) 1.35322(14) 0.0420(5) Uani 1 1 d . . . . .
H5 H 0.3410 0.8324 1.3952 0.050 Uiso 1 1 calc R U . . .
C6 C 0.34051(18) 0.80078(19) 1.25433(13) 0.0347(4) Uani 1 1 d . . . . .
H6 H 0.3259 0.8905 1.2296 0.042 Uiso 1 1 calc R U . . .
C7 C 0.53871(18) 0.81444(17) 0.75114(13) 0.0298(4) Uani 1 1 d . . . . .
C8 C 0.4358(2) 0.8101(2) 0.69600(14) 0.0431(5) Uani 1 1 d . . . . .
H8 H 0.3485 0.7944 0.7270 0.052 Uiso 1 1 calc R U . . .
C9 C 0.4627(2) 0.8291(2) 0.59434(15) 0.0520(6) Uani 1 1 d . . . . .
H9 H 0.3927 0.8263 0.5566 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5887(2) 0.8517(2) 0.54791(15) 0.0496(6) Uani 1 1 d . . . . .
H10 H 0.6052 0.8646 0.4789 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6911(2) 0.8554(2) 0.60269(15) 0.0469(6) Uani 1 1 d . . . . .
H11 H 0.7782 0.8706 0.5713 0.056 Uiso 1 1 calc R U . . .
C12 C 0.66633(19) 0.83686(19) 0.70408(14) 0.0377(5) Uani 1 1 d . . . . .
H12 H 0.7369 0.8395 0.7414 0.045 Uiso 1 1 calc R U . . .
C13 C -0.04079(16) 0.22766(17) 0.22211(13) 0.0287(4) Uani 1 1 d . . . . .
C14 C -0.07756(18) 0.31381(18) 0.29130(14) 0.0346(5) Uani 1 1 d . . . . .
H14 H -0.0857 0.4058 0.2712 0.042 Uiso 1 1 calc R U . . .
C15 C -0.1023(2) 0.2647(2) 0.38989(14) 0.0425(5) Uani 1 1 d . . . . .
H15 H -0.1257 0.3241 0.4365 0.051 Uiso 1 1 calc R U . . .
C16 C -0.0932(2) 0.1307(2) 0.42065(15) 0.0458(5) Uani 1 1 d . . . . .
H16 H -0.1093 0.0981 0.4879 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0600(2) 0.0445(2) 0.35174(15) 0.0448(5) Uani 1 1 d . . . . .
H17 H -0.0553 -0.0476 0.3723 0.054 Uiso 1 1 calc R U . . .
C18 C -0.03356(19) 0.09138(18) 0.25321(14) 0.0359(5) Uani 1 1 d . . . . .
H18 H -0.0107 0.0314 0.2070 0.043 Uiso 1 1 calc R U . . .
C19 C 0.14837(18) 0.31386(17) -0.21657(13) 0.0303(4) Uani 1 1 d . . . . .
C20 C 0.02845(19) 0.30449(18) -0.25282(14) 0.0360(5) Uani 1 1 d . . . . .
H20 H -0.0486 0.2817 -0.2090 0.043 Uiso 1 1 calc R U . . .
C21 C 0.0211(2) 0.3284(2) -0.35275(15) 0.0432(5) Uani 1 1 d . . . . .
H21 H -0.0609 0.3228 -0.3764 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1342(2) 0.3603(2) -0.41776(15) 0.0457(5) Uani 1 1 d . . . . .
H22 H 0.1293 0.3769 -0.4857 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2537(2) 0.3678(2) -0.38273(15) 0.0447(5) Uani 1 1 d . . . . .
H23 H 0.3309 0.3880 -0.4271 0.054 Uiso 1 1 calc R U . . .
C24 C 0.26182(19) 0.34602(19) -0.28290(14) 0.0373(5) Uani 1 1 d . . . . .
H24 H 0.3439 0.3529 -0.2598 0.045 Uiso 1 1 calc R U . . .
C25 C 0.23418(16) 0.37626(17) -0.05999(13) 0.0288(4) Uani 1 1 d . . . . .
C26 C 0.15234(17) 0.29586(16) -0.10960(13) 0.0282(4) Uani 1 1 d . . . . .
C27 C 0.08198(17) 0.21329(17) -0.04044(13) 0.0306(4) Uani 1 1 d . . . . .
H27 H 0.0238 0.1516 -0.0553 0.037 Uiso 1 1 calc R U . . .
C28 C 0.10309(17) 0.22679(17) 0.06227(13) 0.0288(4) Uani 1 1 d . . . . .
H28 H 0.1402 0.1434 0.0956 0.035 Uiso 1 1 calc R U . . .
C29 C 0.20015(16) 0.34086(17) 0.05029(12) 0.0280(4) Uani 1 1 d . . . . .
H29 H 0.2806 0.3137 0.0822 0.034 Uiso 1 1 calc R U . . .
C30 C 0.11764(17) 0.44775(17) 0.10025(13) 0.0312(4) Uani 1 1 d . . . . .
H30A H 0.1372 0.4466 0.1677 0.037 Uiso 1 1 calc R U . . .
H30B H 0.1359 0.5362 0.0640 0.037 Uiso 1 1 calc R U . . .
C31 C 0.27240(17) 0.85616(17) 1.04079(13) 0.0281(4) Uani 1 1 d . . . . .
C32 C 0.35196(16) 0.74215(16) 1.08459(12) 0.0264(4) Uani 1 1 d . . . . .
C33 C 0.41745(17) 0.68340(17) 1.01051(13) 0.0297(4) Uani 1 1 d . . . . .
H33 H 0.4729 0.6071 1.0208 0.036 Uiso 1 1 calc R U . . .
C34 C 0.39577(17) 0.74831(17) 0.91025(12) 0.0272(4) Uani 1 1 d . . . . .
H34 H 0.3515 0.6893 0.8741 0.033 Uiso 1 1 calc R U . . .
C35 C 0.30955(17) 0.87354(17) 0.93042(13) 0.0292(4) Uani 1 1 d . . . . .
H35 H 0.2303 0.8826 0.8952 0.035 Uiso 1 1 calc R U . . .
C36 C 0.40725(19) 0.98459(18) 0.89320(14) 0.0358(5) Uani 1 1 d . . . . .
H36A H 0.3933 1.0256 0.8270 0.043 Uiso 1 1 calc R U . . .
H36B H 0.3969 1.0535 0.9371 0.043 Uiso 1 1 calc R U . . .
N1 N 0.52415(14) 0.79320(15) 0.85694(10) 0.0307(4) Uani 1 1 d . . . . .
N2 N -0.02131(14) 0.27254(13) 0.11908(10) 0.0282(4) Uani 1 1 d . . . . .
O1 O 0.18851(12) 0.92334(12) 1.08530(9) 0.0368(3) Uani 1 1 d . . . . .
O2 O 0.31647(12) 0.45618(12) -0.09918(9) 0.0374(3) Uani 1 1 d . . . . .
O3 O -0.01847(11) 0.41452(11) 0.09944(9) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.53668(12) 0.91997(13) 0.89249(9) 0.0370(3) Uani 1 1 d . . . . .


_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
C1 C6 1.406(3) . ?
C1 C2 1.406(3) . ?
C1 C32 1.488(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.394(3) . ?
C7 C12 1.396(3) . ?
C7 N1 1.455(3) . ?
C8 C9 1.401(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.400(3) . ?
C13 C18 1.407(3) . ?
C13 N2 1.443(3) . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.403(3) . ?
C19 C24 1.408(3) . ?
C19 C26 1.489(3) . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 O2 1.226(2) . ?
C25 C26 1.498(3) . ?
C25 C29 1.533(3) . ?
C26 C27 1.350(3) . ?
C27 C28 1.508(3) . ?
C27 H27 0.9500 . ?
C28 N2 1.498(3) . ?
C28 C29 1.549(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.536(3) . ?
C29 H29 1.0000 . ?
C30 O3 1.453(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O1 1.230(2) . ?
C31 C32 1.501(3) . ?
C31 C35 1.528(3) . ?
C32 C33 1.352(3) . ?
C33 C34 1.509(3) . ?
C33 H33 0.9500 . ?
C34 N1 1.482(3) . ?
C34 C35 1.558(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.542(3) . ?
C35 H35 1.0000 . ?
C36 O4 1.452(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N1 O4 1.470(3) . ?
N2 O3 1.445(3) . ?

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
C6 C1 C2 118.44(19) . . ?
C6 C1 C32 120.54(17) . . ?
C2 C1 C32 120.97(16) . . ?
C3 C2 C1 120.58(18) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.34(19) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 120.61(19) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C8 C7 C12 119.45(19) . . ?
C8 C7 N1 124.40(17) . . ?
C12 C7 N1 116.12(17) . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.52(19) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.97(18) . . ?
C14 C13 N2 122.23(17) . . ?
C18 C13 N2 118.56(16) . . ?
C15 C14 C13 120.12(19) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.88(19) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.92(18) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C20 C19 C24 118.71(19) . . ?
C20 C19 C26 119.82(16) . . ?
C24 C19 C26 121.41(18) . . ?
C21 C20 C19 120.74(18) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.78(19) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O2 C25 C26 126.84(18) . . ?
O2 C25 C29 124.57(17) . . ?
C26 C25 C29 108.58(15) . . ?
C27 C26 C19 128.26(18) . . ?
C27 C26 C25 107.94(18) . . ?
C19 C26 C25 123.73(16) . . ?
C26 C27 C28 114.58(18) . . ?
C26 C27 H27 122.7 . . ?
C28 C27 H27 122.7 . . ?
N2 C28 C27 111.02(15) . . ?
N2 C28 C29 106.29(16) . . ?
C27 C28 C29 104.06(14) . . ?
N2 C28 H28 111.7 . . ?
C27 C28 H28 111.7 . . ?
C29 C28 H28 111.7 . . ?
C25 C29 C30 113.98(15) . . ?
C25 C29 C28 104.62(14) . . ?
C30 C29 C28 102.81(16) . . ?
C25 C29 H29 111.6 . . ?
C30 C29 H29 111.6 . . ?
C28 C29 H29 111.6 . . ?
O3 C30 C29 104.85(15) . . ?
O3 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
O1 C31 C32 126.19(18) . . ?
O1 C31 C35 124.98(16) . . ?
C32 C31 C35 108.81(15) . . ?
C33 C32 C1 128.16(17) . . ?
C33 C32 C31 107.42(17) . . ?
C1 C32 C31 124.42(15) . . ?
C32 C33 C34 114.87(18) . . ?
C32 C33 H33 122.6 . . ?
C34 C33 H33 122.6 . . ?
N1 C34 C33 108.69(15) . . ?
N1 C34 C35 107.41(15) . . ?
C33 C34 C35 103.59(15) . . ?
N1 C34 H34 112.2 . . ?
C33 C34 H34 112.2 . . ?
C35 C34 H34 112.2 . . ?
C31 C35 C36 113.29(15) . . ?
C31 C35 C34 104.33(14) . . ?
C36 C35 C34 101.95(17) . . ?
C31 C35 H35 112.2 . . ?
C36 C35 H35 112.2 . . ?
C34 C35 H35 112.2 . . ?
O4 C36 C35 104.73(17) . . ?
O4 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
O4 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C7 N1 O4 108.67(14) . . ?
C7 N1 C34 118.38(14) . . ?
O4 N1 C34 102.11(13) . . ?
C13 N2 O3 111.75(13) . . ?
C13 N2 C28 116.99(14) . . ?
O3 N2 C28 104.07(12) . . ?
N2 O3 C30 105.76(12) . . ?
C36 O4 N1 105.57(13) . . ?

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
C6 C1 C2 C3 0.2(3) . . . . ?
C32 C1 C2 C3 177.70(17) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
C32 C1 C6 C5 -176.81(17) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
N1 C7 C8 C9 -178.49(19) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
N1 C7 C12 C11 178.58(17) . . . . ?
C18 C13 C14 C15 2.1(3) . . . . ?
N2 C13 C14 C15 176.49(16) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
N2 C13 C18 C17 -176.01(17) . . . . ?
C24 C19 C20 C21 -0.9(3) . . . . ?
C26 C19 C20 C21 176.38(17) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C19 1.1(3) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C26 C19 C24 C23 -177.24(17) . . . . ?
C20 C19 C26 C27 35.8(3) . . . . ?
C24 C19 C26 C27 -147.06(19) . . . . ?
C20 C19 C26 C25 -140.64(18) . . . . ?
C24 C19 C26 C25 36.5(3) . . . . ?
O2 C25 C26 C27 175.33(17) . . . . ?
C29 C25 C26 C27 -3.73(18) . . . . ?
O2 C25 C26 C19 -7.6(3) . . . . ?
C29 C25 C26 C19 173.31(15) . . . . ?
C19 C26 C27 C28 -175.85(16) . . . . ?
C25 C26 C27 C28 1.0(2) . . . . ?
C26 C27 C28 N2 115.97(18) . . . . ?
C26 C27 C28 C29 2.0(2) . . . . ?
O2 C25 C29 C30 74.2(2) . . . . ?
C26 C25 C29 C30 -106.72(19) . . . . ?
O2 C25 C29 C28 -174.29(16) . . . . ?
C26 C25 C29 C28 4.80(17) . . . . ?
N2 C28 C29 C25 -121.30(14) . . . . ?
C27 C28 C29 C25 -4.02(17) . . . . ?
N2 C28 C29 C30 -1.96(17) . . . . ?
C27 C28 C29 C30 115.32(15) . . . . ?
C25 C29 C30 O3 90.85(17) . . . . ?
C28 C29 C30 O3 -21.76(17) . . . . ?
C6 C1 C32 C33 147.40(19) . . . . ?
C2 C1 C32 C33 -30.0(3) . . . . ?
C6 C1 C32 C31 -33.3(2) . . . . ?
C2 C1 C32 C31 149.30(17) . . . . ?
O1 C31 C32 C33 170.88(17) . . . . ?
C35 C31 C32 C33 -7.49(19) . . . . ?
O1 C31 C32 C1 -8.6(3) . . . . ?
C35 C31 C32 C1 173.07(15) . . . . ?
C1 C32 C33 C34 -179.04(15) . . . . ?
C31 C32 C33 C34 1.6(2) . . . . ?
C32 C33 C34 N1 118.75(18) . . . . ?
C32 C33 C34 C35 4.7(2) . . . . ?
O1 C31 C35 C36 81.6(2) . . . . ?
C32 C31 C35 C36 -100.0(2) . . . . ?
O1 C31 C35 C34 -168.33(16) . . . . ?
C32 C31 C35 C34 10.07(18) . . . . ?
N1 C34 C35 C31 -123.61(14) . . . . ?
C33 C34 C35 C31 -8.69(17) . . . . ?
N1 C34 C35 C36 -5.50(17) . . . . ?
C33 C34 C35 C36 109.42(15) . . . . ?
C31 C35 C36 O4 91.11(17) . . . . ?
C34 C35 C36 O4 -20.39(17) . . . . ?
C8 C7 N1 O4 -108.07(19) . . . . ?
C12 C7 N1 O4 73.74(18) . . . . ?
C8 C7 N1 C34 7.7(3) . . . . ?
C12 C7 N1 C34 -170.52(16) . . . . ?
C33 C34 N1 C7 158.12(15) . . . . ?
C35 C34 N1 C7 -90.41(17) . . . . ?
C33 C34 N1 O4 -82.67(17) . . . . ?
C35 C34 N1 O4 28.80(17) . . . . ?
C14 C13 N2 O3 11.4(2) . . . . ?
C18 C13 N2 O3 -174.15(14) . . . . ?
C14 C13 N2 C28 131.23(17) . . . . ?
C18 C13 N2 C28 -54.4(2) . . . . ?
C27 C28 N2 C13 148.72(15) . . . . ?
C29 C28 N2 C13 -98.74(17) . . . . ?
C27 C28 N2 O3 -87.47(16) . . . . ?
C29 C28 N2 O3 25.07(16) . . . . ?
C13 N2 O3 C30 87.08(15) . . . . ?
C28 N2 O3 C30 -40.06(17) . . . . ?
C29 C30 O3 N2 39.02(17) . . . . ?
C35 C36 O4 N1 40.04(17) . . . . ?
C7 N1 O4 C36 82.92(15) . . . . ?
C34 N1 O4 C36 -42.93(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C36 H36B O4 0.99 2.62 3.405(4) 136.5 2_677
C34 H34 O2 1.00 2.40 3.164(4) 132.2 1_556
C33 H33 O2 0.95 2.57 3.327(4) 137.1 2_666
C29 H29 N1 1.00 2.43 3.417(4) 168.0 2_666
C28 H28 O1 1.00 2.30 3.175(4) 144.8 1_544
C27 H27 O1 0.95 2.45 3.334(4) 155.1 2_566

_refine_diff_density_max         0.228
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.058



