# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_m18253
_database_code_depnum_ccdc_archive 'CCDC 1888376'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2019-01-02 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3

_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H48 N2 O2'
_chemical_formula_sum            'C37 H48 N2 O2'
_chemical_formula_weight         552.77

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.3920(6)
_cell_length_b                   10.2078(6)
_cell_length_c                   14.5078(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.801(2)
_cell_angle_gamma                90
_cell_volume                     1480.83(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    5113
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.46

_exptl_crystal_description       'roughly triangular plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            38404
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.810
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             6776
_reflns_number_gt                5260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999
_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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+0.2810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
Flack 'x' determined using 2053 quotients [(I+)-(I-)]/[(I+)+(I-)] 
[Parsons, Flack and Wagner (2013)]. 
;
_refine_ls_abs_structure_Flack   -0.4(7)
# Not enough anomalous signal for Flack's parameter to give the absolute 
# configuration, but it is known from unchanging stereocentres, hence 'syn'
# below.
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6776
_refine_ls_number_parameters     391
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.72157(18) 0.50526(18) 0.58592(15) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.51318(19) 0.5641(2) 0.52511(16) 0.0348(5) Uani 1 1 d . . . . .
N2 N 1.1855(2) 0.4327(2) 0.72755(19) 0.0328(6) Uani 1 1 d . . . . .
C1 C 0.2162(3) 0.3792(3) 0.3161(3) 0.0443(9) Uani 1 1 d . . . . .
H1A H 0.211346 0.319071 0.261735 0.053 Uiso 1 1 calc R U . . .
H1B H 0.145292 0.353661 0.346335 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3536(3) 0.3641(3) 0.3898(3) 0.0462(10) Uani 1 1 d . . . . .
H2A H 0.354797 0.417406 0.446995 0.055 Uiso 1 1 calc R U . A 1
H2B H 0.366117 0.271327 0.410104 0.055 Uiso 1 1 calc DR U . A 1
C3 C 0.4701(3) 0.4061(3) 0.3508(2) 0.0359(8) Uani 0.506(4) 1 d D . P B 1
N1 N 0.4945(5) 0.3354(5) 0.2627(4) 0.0250(8) Uani 0.506(4) 1 d D . P B 1
H1 H 0.525(4) 0.3812(13) 0.220(2) 0.030 Uiso 0.506(4) 1 d D U P B 1
C21 C 0.5748(6) 0.2186(6) 0.2909(5) 0.0287(11) Uani 0.506(4) 1 d D . P B 1
H21A H 0.578303 0.168570 0.233197 0.034 Uiso 0.506(4) 1 calc R U P B 1
H21B H 0.533789 0.162123 0.330625 0.034 Uiso 0.506(4) 1 calc R U P B 1
C22 C 0.7144(3) 0.2563(3) 0.3471(2) 0.0278(6) Uani 0.506(4) 1 d D . P B 1
H22A H 0.761091 0.296995 0.303275 0.033 Uiso 0.506(4) 1 calc R U P B 1
H22B H 0.764305 0.176295 0.374271 0.033 Uiso 0.506(4) 1 calc R U P B 1
C3' C 0.4701(3) 0.4061(3) 0.3508(2) 0.0359(8) Uani 0.494(4) 1 d D . P B 2
N1' N 0.4640(5) 0.2836(5) 0.2958(4) 0.0250(8) Uani 0.494(4) 1 d D . P B 2
H1' H 0.453(4) 0.2020(13) 0.316(3) 0.030 Uiso 0.494(4) 1 d D U P B 2
C21' C 0.5855(6) 0.2754(7) 0.2627(5) 0.0287(11) Uani 0.494(4) 1 d D . P B 2
H21C H 0.594297 0.356668 0.227636 0.034 Uiso 0.494(4) 1 calc R U P B 2
H21D H 0.576732 0.201122 0.217522 0.034 Uiso 0.494(4) 1 calc R U P B 2
C22' C 0.7144(3) 0.2563(3) 0.3471(2) 0.0278(6) Uani 0.494(4) 1 d D . P B 2
H22C H 0.717929 0.165243 0.371144 0.033 Uiso 0.494(4) 1 calc R U P B 2
H22D H 0.794433 0.271333 0.323954 0.033 Uiso 0.494(4) 1 calc R U P B 2
C4 C 0.4410(3) 0.5408(3) 0.3022(2) 0.0341(7) Uani 1 1 d . . . . .
H4A H 0.448408 0.608628 0.352124 0.041 Uiso 1 1 calc R U . B 1
H4B H 0.509763 0.559652 0.268331 0.041 Uiso 1 1 calc DR U . B 1
C5 C 0.3023(3) 0.5504(3) 0.2305(2) 0.0327(7) Uani 1 1 d . . . . .
H5 H 0.298176 0.481197 0.180943 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2827(3) 0.6818(4) 0.1784(3) 0.050(1) Uani 1 1 d . . . . .
H6A H 0.356620 0.696506 0.148593 0.060 Uiso 1 1 calc R U . . .
H6B H 0.284728 0.753251 0.224890 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1492(3) 0.6843(4) 0.1011(3) 0.0449(9) Uani 1 1 d . . . . .
H7A H 0.136376 0.770999 0.069309 0.054 Uiso 1 1 calc R U . . .
H7B H 0.149470 0.617011 0.051973 0.054 Uiso 1 1 calc R U . . .
C8 C 0.0351(3) 0.6576(3) 0.1456(2) 0.0269(6) Uani 1 1 d . . . . .
H8 H 0.037264 0.728554 0.193460 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0543(3) 0.5271(3) 0.2006(2) 0.0283(6) Uani 1 1 d . . . . .
H9 H 0.054898 0.456364 0.152989 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1904(3) 0.5199(3) 0.2781(2) 0.0256(6) Uani 1 1 d . . . . .
C11 C -0.0680(3) 0.5036(4) 0.2374(3) 0.0426(9) Uani 1 1 d . . . . .
H11A H -0.079474 0.578792 0.277587 0.051 Uiso 1 1 calc R U . . .
H11B H -0.053416 0.424168 0.278077 0.051 Uiso 1 1 calc R U . . .
C12 C -0.1956(3) 0.4864(4) 0.1552(3) 0.0484(10) Uani 1 1 d . . . . .
H12A H -0.196613 0.397741 0.127402 0.058 Uiso 1 1 calc R U . . .
H12B H -0.274743 0.494617 0.180351 0.058 Uiso 1 1 calc R U . . .
C13 C -0.2034(3) 0.5862(3) 0.0793(2) 0.0328(7) Uani 1 1 d . . . . .
C14 C -0.1011(3) 0.6620(3) 0.0747(2) 0.0285(6) Uani 1 1 d . . . . .
C15 C -0.1379(3) 0.7515(3) -0.0116(2) 0.0346(7) Uani 1 1 d . . . . .
H15A H -0.098993 0.720169 -0.062743 0.041 Uiso 1 1 calc R U . . .
H15B H -0.107579 0.842360 0.005890 0.041 Uiso 1 1 calc R U . . .
C16 C -0.2914(3) 0.7428(3) -0.0429(2) 0.0390(8) Uani 1 1 d . . . . .
H16A H -0.325378 0.746446 -0.113598 0.047 Uiso 1 1 calc R U . . .
H16B H -0.331384 0.815763 -0.015207 0.047 Uiso 1 1 calc R U . . .
C17 C -0.3259(3) 0.6092(3) -0.0046(2) 0.0355(7) Uani 1 1 d . . . . .
C18' C -0.4562(3) 0.6169(4) 0.0236(3) 0.0494(9) Uani 1 1 d . . . . .
H18A H -0.527961 0.646514 -0.031434 0.074 Uiso 1 1 calc R U . . .
H18B H -0.446252 0.678985 0.076560 0.074 Uiso 1 1 calc R U . . .
H18C H -0.478365 0.530106 0.043745 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1898(3) 0.6114(3) 0.3607(2) 0.0354(7) Uani 1 1 d . . . . .
H19A H 0.167756 0.700407 0.336138 0.053 Uiso 1 1 calc R U . . .
H19B H 0.278338 0.611225 0.406914 0.053 Uiso 1 1 calc R U . . .
H19C H 0.122852 0.581503 0.392269 0.053 Uiso 1 1 calc R U . . .
C20 C -0.3348(4) 0.5022(4) -0.0804(3) 0.0553(10) Uani 1 1 d . . . . .
H20A H -0.406502 0.523735 -0.137870 0.083 Uiso 1 1 calc R U . . .
H20B H -0.353876 0.417794 -0.054832 0.083 Uiso 1 1 calc R U . . .
H20C H -0.249537 0.496872 -0.096935 0.083 Uiso 1 1 calc R U . . .
C23 C 0.7149(3) 0.3507(3) 0.4273(2) 0.0236(6) Uani 1 1 d . . . . .
C24 C 0.6019(3) 0.4144(3) 0.4309(2) 0.0264(6) Uani 1 1 d . . . . .
C25 C 0.6046(3) 0.4987(3) 0.5125(2) 0.0263(6) Uani 1 1 d . . . . .
C26 C 0.8381(3) 0.4463(3) 0.5802(2) 0.0248(6) Uani 1 1 d . . . . .
C27 C 0.8385(3) 0.3688(3) 0.5013(2) 0.0237(6) Uani 1 1 d . . . . .
C28 C 0.9609(3) 0.3101(3) 0.5017(2) 0.0265(6) Uani 1 1 d . . . . .
H28 H 0.965140 0.256505 0.449112 0.032 Uiso 1 1 calc R U . . .
C29 C 1.0749(3) 0.3275(3) 0.5758(2) 0.0297(7) Uani 1 1 d . . . . .
C30 C 1.2033(3) 0.2591(3) 0.5745(3) 0.0384(8) Uani 1 1 d . . . . .
H30A H 1.208788 0.251530 0.507604 0.046 Uiso 1 1 calc R U . . .
H30B H 1.203982 0.169590 0.600858 0.046 Uiso 1 1 calc R U . . .
C31 C 1.3235(3) 0.3351(3) 0.6336(3) 0.0417(8) Uani 1 1 d . . . . .
H31A H 1.406712 0.285228 0.638061 0.050 Uiso 1 1 calc R U . . .
H31B H 1.330218 0.420516 0.602846 0.050 Uiso 1 1 calc R U . . .
C32 C 1.3055(3) 0.3564(3) 0.7326(3) 0.0415(8) Uani 1 1 d . . . . .
H32A H 1.298790 0.270552 0.762698 0.050 Uiso 1 1 calc R U . . .
H32B H 1.384397 0.402948 0.772964 0.050 Uiso 1 1 calc R U . . .
C33 C 1.0700(3) 0.4082(3) 0.6549(2) 0.0271(6) Uani 1 1 d . . . . .
C34 C 0.9488(3) 0.4656(3) 0.6578(2) 0.0261(6) Uani 1 1 d . . . . .
C35 C 0.9367(3) 0.5419(3) 0.7437(2) 0.0332(7) Uani 0.914(6) 1 d D . P C 1
H35A H 0.898453 0.484848 0.784708 0.040 Uiso 0.914(6) 1 calc R U P C 1
H35B H 0.874788 0.616438 0.722216 0.040 Uiso 0.914(6) 1 calc R U P C 1
C36 C 1.0704(3) 0.5929(4) 0.8012(3) 0.0365(9) Uani 0.914(6) 1 d D . P C 1
H36A H 1.097279 0.667491 0.766925 0.044 Uiso 0.914(6) 1 calc R U P C 1
H36B H 1.062834 0.625203 0.863844 0.044 Uiso 0.914(6) 1 calc R U P C 1
C37 C 1.1751(3) 0.4890(4) 0.8171(2) 0.0396(8) Uani 0.914(6) 1 d D . P C 1
H37A H 1.262484 0.526905 0.851919 0.047 Uiso 0.914(6) 1 calc R U P C 1
H37B H 1.153136 0.418921 0.857560 0.047 Uiso 0.914(6) 1 calc R U P C 1
C35' C 0.9367(3) 0.5419(3) 0.7437(2) 0.0332(7) Uani 0.086(6) 1 d D . P C 2
H35C H 0.940292 0.636643 0.729952 0.040 Uiso 0.086(6) 1 calc R U P C 2
H35D H 0.848313 0.523584 0.754403 0.040 Uiso 0.086(6) 1 calc R U P C 2
C36' C 1.040(2) 0.512(4) 0.8301(19) 0.0365(9) Uani 0.086(6) 1 d D . P C 2
H36C H 1.012301 0.432714 0.859447 0.044 Uiso 0.086(6) 1 calc R U P C 2
H36D H 1.045224 0.585122 0.875775 0.044 Uiso 0.086(6) 1 calc R U P C 2
C37' C 1.1751(3) 0.4890(4) 0.8171(2) 0.0396(8) Uani 0.086(6) 1 d D . P C 2
H37C H 1.222654 0.574013 0.825709 0.047 Uiso 0.086(6) 1 calc R U P C 2
H37D H 1.224128 0.430880 0.869632 0.047 Uiso 0.086(6) 1 calc R U P C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C26 1.376(3) . ?
O1 C25 1.383(3) . ?
O2 C25 1.215(3) . ?
N2 C33 1.388(3) . ?
N2 C37' 1.452(4) . ?
N2 C37 1.452(4) . ?
N2 C32 1.455(4) . ?
C1 C10 1.536(4) . ?
C1 C2 1.540(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3' 1.530(5) . ?
C2 C3 1.530(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.537(5) . ?
C3 C24 1.539(4) . ?
C3 N1 1.547(6) . ?
N1 C21 1.449(7) . ?
N1 H1 0.900(13) . ?
C21 C22 1.508(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.510(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C3' N1' 1.475(5) . ?
C3' C4 1.537(5) . ?
C3' C24 1.539(4) . ?
N1' C21' 1.470(8) . ?
N1' H1' 0.904(13) . ?
C21' C22' 1.562(7) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23 1.510(4) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C4 C5 1.534(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(5) . ?
C5 C10 1.536(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.528(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.521(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C14 1.506(4) . ?
C8 C9 1.538(4) . ?
C8 H8 1.0000 . ?
C9 C11 1.526(4) . ?
C9 C10 1.550(4) . ?
C9 H9 1.0000 . ?
C10 C19 1.521(4) . ?
C11 C12 1.533(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.486(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.330(4) . ?
C13 C17 1.521(4) . ?
C14 C15 1.513(4) . ?
C15 C16 1.538(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.551(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18' 1.519(5) . ?
C17 C20 1.535(5) . ?
C18' H18A 0.9800 . ?
C18' H18B 0.9800 . ?
C18' H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 C24 1.356(4) . ?
C23 C27 1.443(4) . ?
C24 C25 1.457(4) . ?
C26 C34 1.387(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.404(4) . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C33 1.425(4) . ?
C29 C30 1.511(4) . ?
C30 C31 1.521(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.400(4) . ?
C34 C35' 1.503(4) . ?
C34 C35 1.503(4) . ?
C35 C36 1.506(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.492(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35' C36' 1.44(2) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.49(2) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' H37C 0.9900 . ?
C37' H37D 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
C26 O1 C25 122.4(2) . . ?
C33 N2 C37' 119.5(2) . . ?
C33 N2 C37 119.5(2) . . ?
C33 N2 C32 119.6(3) . . ?
C37' N2 C32 116.0(3) . . ?
C37 N2 C32 116.0(3) . . ?
C10 C1 C2 112.4(2) . . ?
C10 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C10 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3' C2 C1 113.1(3) . . ?
C3 C2 C1 113.1(3) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 110.1(2) . . ?
C2 C3 C24 111.6(3) . . ?
C4 C3 C24 108.7(2) . . ?
C2 C3 N1 119.9(3) . . ?
C4 C3 N1 95.4(3) . . ?
C24 C3 N1 109.7(3) . . ?
C21 N1 C3 111.2(4) . . ?
C21 N1 H1 110(2) . . ?
C3 N1 H1 119.6(11) . . ?
N1 C21 C22 109.8(4) . . ?
N1 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N1 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 112.4(3) . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
N1' C3' C2 92.3(3) . . ?
N1' C3' C4 122.4(3) . . ?
C2 C3' C4 110.1(2) . . ?
N1' C3' C24 110.7(3) . . ?
C2 C3' C24 111.6(3) . . ?
C4 C3' C24 108.7(2) . . ?
C21' N1' C3' 108.1(4) . . ?
C21' N1' H1' 104.8(17) . . ?
C3' N1' H1' 126.4(16) . . ?
N1' C21' C22' 112.4(5) . . ?
N1' C21' H21C 109.1 . . ?
C22' C21' H21C 109.1 . . ?
N1' C21' H21D 109.1 . . ?
C22' C21' H21D 109.1 . . ?
H21C C21' H21D 107.9 . . ?
C23 C22' C21' 110.3(3) . . ?
C23 C22' H22C 109.6 . . ?
C21' C22' H22C 109.6 . . ?
C23 C22' H22D 109.6 . . ?
C21' C22' H22D 109.6 . . ?
H22C C22' H22D 108.1 . . ?
C5 C4 C3 113.5(3) . . ?
C5 C4 C3' 113.5(3) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 111.5(3) . . ?
C6 C5 C10 112.6(2) . . ?
C4 C5 C10 111.6(2) . . ?
C6 C5 H5 106.9 . . ?
C4 C5 H5 106.9 . . ?
C10 C5 H5 106.9 . . ?
C5 C6 C7 110.5(3) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 110.0(3) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C14 C8 C7 113.7(2) . . ?
C14 C8 C9 110.2(2) . . ?
C7 C8 C9 111.7(2) . . ?
C14 C8 H8 107.0 . . ?
C7 C8 H8 107.0 . . ?
C9 C8 H8 107.0 . . ?
C11 C9 C8 108.3(2) . . ?
C11 C9 C10 114.9(3) . . ?
C8 C9 C10 112.4(2) . . ?
C11 C9 H9 106.9 . . ?
C8 C9 H9 106.9 . . ?
C10 C9 H9 106.9 . . ?
C19 C10 C1 109.2(3) . . ?
C19 C10 C5 113.3(2) . . ?
C1 C10 C5 105.7(2) . . ?
C19 C10 C9 110.1(2) . . ?
C1 C10 C9 109.9(2) . . ?
C5 C10 C9 108.5(2) . . ?
C9 C11 C12 111.8(3) . . ?
C9 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C9 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 111.1(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 123.5(3) . . ?
C14 C13 C17 112.1(3) . . ?
C12 C13 C17 124.3(3) . . ?
C13 C14 C8 124.3(3) . . ?
C13 C14 C15 111.5(3) . . ?
C8 C14 C15 124.2(3) . . ?
C14 C15 C16 102.6(2) . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C15 C16 C17 105.5(2) . . ?
C15 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
C15 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C18' C17 C13 114.0(3) . . ?
C18' C17 C20 110.2(3) . . ?
C13 C17 C20 109.7(3) . . ?
C18' C17 C16 111.2(3) . . ?
C13 C17 C16 101.4(2) . . ?
C20 C17 C16 110.1(3) . . ?
C17 C18' H18A 109.5 . . ?
C17 C18' H18B 109.5 . . ?
H18A C18' H18B 109.5 . . ?
C17 C18' H18C 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C23 C27 121.0(3) . . ?
C24 C23 C22' 120.9(2) . . ?
C27 C23 C22' 118.1(2) . . ?
C24 C23 C22 120.9(2) . . ?
C27 C23 C22 118.1(2) . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 C3' 123.2(3) . . ?
C25 C24 C3' 117.5(2) . . ?
C23 C24 C3 123.2(3) . . ?
C25 C24 C3 117.5(2) . . ?
O2 C25 O1 114.6(2) . . ?
O2 C25 C24 127.2(3) . . ?
O1 C25 C24 118.2(2) . . ?
O1 C26 C34 115.9(3) . . ?
O1 C26 C27 119.9(2) . . ?
C34 C26 C27 124.1(2) . . ?
C26 C27 C28 116.3(2) . . ?
C26 C27 C23 118.9(2) . . ?
C28 C27 C23 124.8(3) . . ?
C29 C28 C27 122.3(3) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C33 119.4(3) . . ?
C28 C29 C30 120.4(3) . . ?
C33 C29 C30 120.2(3) . . ?
C29 C30 C31 110.5(3) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 108.2(3) . . ?
C32 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
N2 C32 C31 110.8(3) . . ?
N2 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N2 C33 C34 120.0(3) . . ?
N2 C33 C29 120.2(2) . . ?
C34 C33 C29 119.8(2) . . ?
C26 C34 C33 118.0(3) . . ?
C26 C34 C35' 120.6(2) . . ?
C33 C34 C35' 121.4(2) . . ?
C26 C34 C35 120.6(2) . . ?
C33 C34 C35 121.4(2) . . ?
C34 C35 C36 111.4(3) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 111.3(3) . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
N2 C37 C36 111.8(3) . . ?
N2 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
N2 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C36' C35' C34 113.6(13) . . ?
C36' C35' H35C 108.8 . . ?
C34 C35' H35C 108.8 . . ?
C36' C35' H35D 108.8 . . ?
C34 C35' H35D 108.8 . . ?
H35C C35' H35D 107.7 . . ?
C35' C36' C37' 115.2(18) . . ?
C35' C36' H36C 108.5 . . ?
C37' C36' H36C 108.5 . . ?
C35' C36' H36D 108.5 . . ?
C37' C36' H36D 108.5 . . ?
H36C C36' H36D 107.5 . . ?
N2 C37' C36' 118.6(11) . . ?
N2 C37' H37C 107.7 . . ?
C36' C37' H37C 107.7 . . ?
N2 C37' H37D 107.7 . . ?
C36' C37' H37D 107.7 . . ?
H37C C37' H37D 107.1 . . ?

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
C10 C1 C2 C3' -56.7(4) . . . . ?
C10 C1 C2 C3 -56.7(4) . . . . ?
C1 C2 C3 C4 48.5(4) . . . . ?
C1 C2 C3 C24 169.3(3) . . . . ?
C1 C2 C3 N1 -60.5(4) . . . . ?
C2 C3 N1 C21 -85.6(5) . . . . ?
C4 C3 N1 C21 157.5(4) . . . . ?
C24 C3 N1 C21 45.4(5) . . . . ?
C3 N1 C21 C22 -67.3(6) . . . . ?
N1 C21 C22 C23 50.3(6) . . . . ?
C1 C2 C3' N1' -77.3(3) . . . . ?
C1 C2 C3' C4 48.5(4) . . . . ?
C1 C2 C3' C24 169.3(3) . . . . ?
C2 C3' N1' C21' -167.8(4) . . . . ?
C4 C3' N1' C21' 76.6(5) . . . . ?
C24 C3' N1' C21' -53.6(5) . . . . ?
C3' N1' C21' C22' 67.4(6) . . . . ?
N1' C21' C22' C23 -46.5(6) . . . . ?
C2 C3 C4 C5 -49.3(4) . . . . ?
C24 C3 C4 C5 -171.9(2) . . . . ?
N1 C3 C4 C5 75.2(3) . . . . ?
N1' C3' C4 C5 57.1(4) . . . . ?
C2 C3' C4 C5 -49.3(4) . . . . ?
C24 C3' C4 C5 -171.9(2) . . . . ?
C3 C4 C5 C6 -175.4(3) . . . . ?
C3' C4 C5 C6 -175.4(3) . . . . ?
C3 C4 C5 C10 57.7(3) . . . . ?
C3' C4 C5 C10 57.7(3) . . . . ?
C4 C5 C6 C7 174.9(3) . . . . ?
C10 C5 C6 C7 -58.8(4) . . . . ?
C5 C6 C7 C8 57.5(4) . . . . ?
C6 C7 C8 C14 178.3(3) . . . . ?
C6 C7 C8 C9 -56.2(4) . . . . ?
C14 C8 C9 C11 -49.1(3) . . . . ?
C7 C8 C9 C11 -176.5(3) . . . . ?
C14 C8 C9 C10 -177.2(2) . . . . ?
C7 C8 C9 C10 55.4(3) . . . . ?
C2 C1 C10 C19 -62.1(4) . . . . ?
C2 C1 C10 C5 60.2(4) . . . . ?
C2 C1 C10 C9 177.1(3) . . . . ?
C6 C5 C10 C19 -67.1(3) . . . . ?
C4 C5 C10 C19 59.2(3) . . . . ?
C6 C5 C10 C1 173.4(3) . . . . ?
C4 C5 C10 C1 -60.3(3) . . . . ?
C6 C5 C10 C9 55.6(3) . . . . ?
C4 C5 C10 C9 -178.1(2) . . . . ?
C11 C9 C10 C19 -53.4(3) . . . . ?
C8 C9 C10 C19 71.1(3) . . . . ?
C11 C9 C10 C1 66.9(3) . . . . ?
C8 C9 C10 C1 -168.6(3) . . . . ?
C11 C9 C10 C5 -178.0(3) . . . . ?
C8 C9 C10 C5 -53.5(3) . . . . ?
C8 C9 C11 C12 64.1(4) . . . . ?
C10 C9 C11 C12 -169.2(3) . . . . ?
C9 C11 C12 C13 -44.5(4) . . . . ?
C11 C12 C13 C14 12.5(5) . . . . ?
C11 C12 C13 C17 -170.6(3) . . . . ?
C12 C13 C14 C8 -0.3(5) . . . . ?
C17 C13 C14 C8 -177.5(3) . . . . ?
C12 C13 C14 C15 178.6(3) . . . . ?
C17 C13 C14 C15 1.4(4) . . . . ?
C7 C8 C14 C13 145.6(3) . . . . ?
C9 C8 C14 C13 19.4(4) . . . . ?
C7 C8 C14 C15 -33.2(4) . . . . ?
C9 C8 C14 C15 -159.4(3) . . . . ?
C13 C14 C15 C16 14.9(3) . . . . ?
C8 C14 C15 C16 -166.1(3) . . . . ?
C14 C15 C16 C17 -24.6(3) . . . . ?
C14 C13 C17 C18' -136.4(3) . . . . ?
C12 C13 C17 C18' 46.4(4) . . . . ?
C14 C13 C17 C20 99.5(3) . . . . ?
C12 C13 C17 C20 -77.7(4) . . . . ?
C14 C13 C17 C16 -16.9(3) . . . . ?
C12 C13 C17 C16 166.0(3) . . . . ?
C15 C16 C17 C18' 146.6(3) . . . . ?
C15 C16 C17 C13 25.1(3) . . . . ?
C15 C16 C17 C20 -91.0(3) . . . . ?
C21' C22' C23 C24 15.4(4) . . . . ?
C21' C22' C23 C27 -166.0(3) . . . . ?
C21 C22 C23 C24 -14.3(5) . . . . ?
C21 C22 C23 C27 164.3(4) . . . . ?
C27 C23 C24 C25 -2.2(4) . . . . ?
C22' C23 C24 C25 176.4(3) . . . . ?
C22 C23 C24 C25 176.4(3) . . . . ?
C27 C23 C24 C3' 175.7(3) . . . . ?
C22' C23 C24 C3' -5.7(4) . . . . ?
C27 C23 C24 C3 175.7(3) . . . . ?
C22 C23 C24 C3 -5.7(4) . . . . ?
N1' C3' C24 C23 24.8(5) . . . . ?
C2 C3' C24 C23 126.1(3) . . . . ?
C4 C3' C24 C23 -112.3(3) . . . . ?
N1' C3' C24 C25 -157.2(3) . . . . ?
C2 C3' C24 C25 -55.9(3) . . . . ?
C4 C3' C24 C25 65.7(4) . . . . ?
C2 C3 C24 C23 126.1(3) . . . . ?
C4 C3 C24 C23 -112.3(3) . . . . ?
N1 C3 C24 C23 -9.1(4) . . . . ?
C2 C3 C24 C25 -55.9(3) . . . . ?
C4 C3 C24 C25 65.7(4) . . . . ?
N1 C3 C24 C25 168.8(3) . . . . ?
C26 O1 C25 O2 -174.5(2) . . . . ?
C26 O1 C25 C24 6.8(4) . . . . ?
C23 C24 C25 O2 178.3(3) . . . . ?
C3' C24 C25 O2 0.3(5) . . . . ?
C3 C24 C25 O2 0.3(5) . . . . ?
C23 C24 C25 O1 -3.2(4) . . . . ?
C3' C24 C25 O1 178.8(2) . . . . ?
C3 C24 C25 O1 178.8(2) . . . . ?
C25 O1 C26 C34 177.5(2) . . . . ?
C25 O1 C26 C27 -4.8(4) . . . . ?
O1 C26 C27 C28 -178.8(2) . . . . ?
C34 C26 C27 C28 -1.3(4) . . . . ?
O1 C26 C27 C23 -0.8(4) . . . . ?
C34 C26 C27 C23 176.7(3) . . . . ?
C24 C23 C27 C26 4.3(4) . . . . ?
C22' C23 C27 C26 -174.3(2) . . . . ?
C22 C23 C27 C26 -174.3(2) . . . . ?
C24 C23 C27 C28 -177.9(3) . . . . ?
C22' C23 C27 C28 3.5(4) . . . . ?
C22 C23 C27 C28 3.5(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C23 C27 C28 C29 -177.9(3) . . . . ?
C27 C28 C29 C33 -0.3(4) . . . . ?
C27 C28 C29 C30 178.2(3) . . . . ?
C28 C29 C30 C31 154.4(3) . . . . ?
C33 C29 C30 C31 -27.1(4) . . . . ?
C29 C30 C31 C32 53.8(4) . . . . ?
C33 N2 C32 C31 40.6(4) . . . . ?
C37' N2 C32 C31 -164.4(3) . . . . ?
C37 N2 C32 C31 -164.4(3) . . . . ?
C30 C31 C32 N2 -61.2(3) . . . . ?
C37' N2 C33 C34 15.7(4) . . . . ?
C37 N2 C33 C34 15.7(4) . . . . ?
C32 N2 C33 C34 169.8(3) . . . . ?
C37' N2 C33 C29 -166.0(3) . . . . ?
C37 N2 C33 C29 -166.0(3) . . . . ?
C32 N2 C33 C29 -11.9(4) . . . . ?
C28 C29 C33 N2 -176.4(3) . . . . ?
C30 C29 C33 N2 5.0(4) . . . . ?
C28 C29 C33 C34 1.8(4) . . . . ?
C30 C29 C33 C34 -176.7(3) . . . . ?
O1 C26 C34 C33 -179.6(2) . . . . ?
C27 C26 C34 C33 2.8(4) . . . . ?
O1 C26 C34 C35' 2.6(4) . . . . ?
C27 C26 C34 C35' -174.9(3) . . . . ?
O1 C26 C34 C35 2.6(4) . . . . ?
C27 C26 C34 C35 -174.9(3) . . . . ?
N2 C33 C34 C26 175.3(3) . . . . ?
C29 C33 C34 C26 -3.0(4) . . . . ?
N2 C33 C34 C35' -6.9(4) . . . . ?
C29 C33 C34 C35' 174.8(3) . . . . ?
N2 C33 C34 C35 -6.9(4) . . . . ?
C29 C33 C34 C35 174.8(3) . . . . ?
C26 C34 C35 C36 -159.2(3) . . . . ?
C33 C34 C35 C36 23.1(4) . . . . ?
C34 C35 C36 C37 -46.7(4) . . . . ?
C33 N2 C37 C36 -40.4(4) . . . . ?
C32 N2 C37 C36 164.5(3) . . . . ?
C35 C36 C37 N2 55.8(4) . . . . ?
C26 C34 C35' C36' 157.0(16) . . . . ?
C33 C34 C35' C36' -20.7(16) . . . . ?
C34 C35' C36' C37' 38(3) . . . . ?
C33 N2 C37' C36' 3.4(17) . . . . ?
C32 N2 C37' C36' -151.7(17) . . . . ?
C35' C36' C37' N2 -31(3) . . . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.046

