# 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 2019

####################################################################### 
# 
# 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_701Armagan_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1817439'
loop_
_audit_author_name
_audit_author_address
'Arma?an ATSAY' 'Istanbul Technical University'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.	2019-02-14 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            'C47 H37 B F2 N2'
_chemical_formula_weight         678.59

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   8.4917(9)
_cell_length_b                   10.9196(11)
_cell_length_c                   20.148(2)
_cell_angle_alpha                80.996(3)
_cell_angle_beta                 83.209(3)
_cell_angle_gamma                76.283(3)
_cell_volume                     1786.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.09

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   Multi_Scan
_exptl_absorpt_correction_T_min  0.7257
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Sealed_Tube
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70562
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         28.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9033
_reflns_number_gt                6318
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0583P)²+1.2729P] 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         9033
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
F001 F -0.19964(14) -0.05572(10) 0.49070(5) 0.0258(3) Uani 1 1 d . . . . .
F002 F -0.31904(13) 0.03092(11) 0.39379(6) 0.0279(3) Uani 1 1 d . . . . .
N003 N -0.02996(18) 0.00840(14) 0.39349(7) 0.0183(3) Uani 1 1 d . . . . .
N004 N -0.22536(18) 0.16902(14) 0.45490(8) 0.0191(3) Uani 1 1 d . . . . .
C005 C 0.0619(2) 0.09967(16) 0.37002(9) 0.0178(4) Uani 1 1 d . . . . .
C006 C -0.1340(2) 0.25880(16) 0.42756(9) 0.0186(4) Uani 1 1 d . . . . .
C007 C 0.0088(2) 0.22284(16) 0.38578(9) 0.0174(4) Uani 1 1 d . . . . .
C008 C 0.1131(2) 0.31549(16) 0.36103(9) 0.0183(4) Uani 1 1 d . . . . .
C009 C 1.1830(2) 1.02420(17) 0.09402(10) 0.0204(4) Uani 1 1 d . . . . .
C00A C -0.2064(2) 0.37362(17) 0.45467(9) 0.0216(4) Uani 1 1 d . . . . .
C00B C 0.9285(2) 0.97342(16) 0.15397(9) 0.0188(4) Uani 1 1 d . . . . .
C00C C 0.2323(2) 0.32453(18) 0.40047(9) 0.0233(4) Uani 1 1 d . . . . .
H00C H 0.2428 0.2745 0.4434 0.028 Uiso 1 1 calc R U . . .
C00D C 0.8244(2) 0.88467(17) 0.18600(9) 0.0188(4) Uani 1 1 d . . . . .
C00E C 0.6211(2) 0.72052(17) 0.24428(9) 0.0216(4) Uani 1 1 d . . . . .
C00F C 0.2086(2) 0.03824(17) 0.33475(9) 0.0209(4) Uani 1 1 d . . . . .
C00G C 0.6578(2) 0.91765(17) 0.17731(9) 0.0206(4) Uani 1 1 d . . . . .
H00G H 0.6129 0.9962 0.1515 0.025 Uiso 1 1 calc R U . . .
C00H C 0.0515(2) -0.10297(17) 0.37415(9) 0.0213(4) Uani 1 1 d . . . . .
C00I C -0.3465(2) 0.22332(18) 0.49750(9) 0.0225(4) Uani 1 1 d . . . . .
C00J C 1.0723(2) 0.93527(16) 0.11747(9) 0.0189(4) Uani 1 1 d . . . . .
C00K C -0.3367(2) 0.34870(18) 0.49890(10) 0.0242(4) Uani 1 1 d . . . . .
H00K H -0.4071 0.4070 0.5256 0.029 Uiso 1 1 calc R U . . .
C00L C 1.1304(2) 0.80368(17) 0.09888(9) 0.0219(4) Uani 1 1 d . . . . .
C00M C 0.3359(2) 0.40556(18) 0.37784(10) 0.0240(4) Uani 1 1 d . . . . .
H00M H 0.4182 0.4099 0.4049 0.029 Uiso 1 1 calc R U . . .
C00N C 0.8577(2) 1.10886(17) 0.16410(9) 0.0196(4) Uani 1 1 d . . . . .
C00O C 0.4263(2) 0.56615(17) 0.29182(10) 0.0238(4) Uani 1 1 d . . . . .
C00P C 1.2248(2) 1.09485(18) 0.13913(10) 0.0237(4) Uani 1 1 d . . . . .
H00P H 1.1823 1.0863 0.1850 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.7863(2) 0.68987(18) 0.25436(10) 0.0242(4) Uani 1 1 d . . . . .
H00Q H 0.8308 0.6124 0.2811 0.029 Uiso 1 1 calc R U . . .
C00R C 0.8417(2) 1.20676(18) 0.11023(10) 0.0251(4) Uani 1 1 d . . . . .
H00R H 0.8799 1.1882 0.0659 0.030 Uiso 1 1 calc R U . . .
C00S C 0.0974(2) 0.38925(17) 0.29821(10) 0.0231(4) Uani 1 1 d . . . . .
H00S H 0.0164 0.3832 0.2709 0.028 Uiso 1 1 calc R U . . .
C00T C 0.8862(2) 0.77075(18) 0.22593(9) 0.0233(4) Uani 1 1 d . . . . .
H00T H 0.9982 0.7485 0.2337 0.028 Uiso 1 1 calc R U . . .
C00U C 0.2002(2) 0.47163(18) 0.27542(10) 0.0245(4) Uani 1 1 d . . . . .
H00U H 0.1891 0.5218 0.2325 0.029 Uiso 1 1 calc R U . . .
C00V C 0.1977(2) -0.08690(18) 0.33738(10) 0.0243(4) Uani 1 1 d . . . . .
H00V H 0.2763 -0.1513 0.3175 0.029 Uiso 1 1 calc R U . . .
C00W C 0.3197(2) 0.48107(16) 0.31522(10) 0.0212(4) Uani 1 1 d . . . . .
C00X C -0.1607(3) 0.50005(18) 0.43985(11) 0.0280(4) Uani 1 1 d . . . . .
H00A H -0.2175 0.5541 0.4737 0.042 Uiso 1 1 calc R U . . .
H00B H -0.1918 0.5409 0.3950 0.042 Uiso 1 1 calc R U . . .
H00D H -0.0429 0.4879 0.4411 0.042 Uiso 1 1 calc R U . . .
C00Y C 1.3885(2) 1.19178(18) 0.04979(11) 0.0281(4) Uani 1 1 d . . . . .
H00Y H 1.4569 1.2496 0.0345 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.7981(2) 1.13845(19) 0.22901(10) 0.0264(4) Uani 1 1 d . . . . .
H00Z H 0.8056 1.0721 0.2659 0.032 Uiso 1 1 calc R U . . .
C010 C -0.0092(3) -0.22305(18) 0.39186(10) 0.0264(4) Uani 1 1 d . . . . .
H01A H -0.0093 -0.2496 0.4406 0.040 Uiso 1 1 calc R U . . .
H01B H 0.0620 -0.2900 0.3681 0.040 Uiso 1 1 calc R U . . .
H01C H -0.1201 -0.2081 0.3784 0.040 Uiso 1 1 calc R U . . .
C011 C 0.5578(2) 0.83655(18) 0.20601(10) 0.0233(4) Uani 1 1 d . . . . .
H011 H 0.4449 0.8600 0.1996 0.028 Uiso 1 1 calc R U . . .
C012 C -0.4706(2) 0.15599(19) 0.53410(11) 0.0287(4) Uani 1 1 d . . . . .
H01D H -0.5272 0.1282 0.5015 0.043 Uiso 1 1 calc R U . . .
H01E H -0.5493 0.2137 0.5611 0.043 Uiso 1 1 calc R U . . .
H01F H -0.4171 0.0817 0.5638 0.043 Uiso 1 1 calc R U . . .
C013 C 1.2477(2) 1.03805(18) 0.02748(10) 0.0254(4) Uani 1 1 d . . . . .
H013 H 1.2226 0.9896 -0.0035 0.030 Uiso 1 1 calc R U . . .
C014 C 1.3278(2) 1.17711(18) 0.11712(11) 0.0276(4) Uani 1 1 d . . . . .
H014 H 1.3570 1.2235 0.1481 0.033 Uiso 1 1 calc R U . . .
C015 C 0.7289(3) 1.2620(2) 0.24027(11) 0.0314(5) Uani 1 1 d . . . . .
H015 H 0.6919 1.2812 0.2846 0.038 Uiso 1 1 calc R U . . .
C016 C 0.3526(2) 0.09142(19) 0.30496(10) 0.0257(4) Uani 1 1 d . . . . .
H01G H 0.4038 0.1142 0.3410 0.038 Uiso 1 1 calc R U . . .
H01H H 0.3169 0.1674 0.2727 0.038 Uiso 1 1 calc R U . . .
H01I H 0.4312 0.0275 0.2817 0.038 Uiso 1 1 calc R U . . .
C017 C 0.5161(2) 0.63607(18) 0.27173(10) 0.0244(4) Uani 1 1 d . . . . .
C018 C 1.0249(3) 0.73869(19) 0.07840(10) 0.0290(4) Uani 1 1 d . . . . .
H018 H 0.9140 0.7800 0.0744 0.035 Uiso 1 1 calc R U . . .
C019 C 1.3492(2) 1.12259(19) 0.00554(11) 0.0295(5) Uani 1 1 d . . . . .
H019 H 1.3914 1.1322 -0.0403 0.035 Uiso 1 1 calc R U . . .
C01A C 1.2934(3) 0.7408(2) 0.10109(11) 0.0313(5) Uani 1 1 d . . . . .
H01J H 1.3690 0.7838 0.1129 0.038 Uiso 1 1 calc R U . . .
C01B C 0.7708(3) 1.3302(2) 0.12073(12) 0.0354(5) Uani 1 1 d . . . . .
H01K H 0.7608 1.3962 0.0836 0.043 Uiso 1 1 calc R U . . .
C01C C 0.7139(3) 1.3586(2) 0.18516(12) 0.0373(5) Uani 1 1 d . . . . .
H01L H 0.6646 1.4438 0.1920 0.045 Uiso 1 1 calc R U . . .
B01D B -0.1976(3) 0.03385(19) 0.43401(10) 0.0193(4) Uani 1 1 d . . . . .
C01E C 1.0796(3) 0.6154(2) 0.06396(12) 0.0414(6) Uani 1 1 d . . . . .
H01M H 1.0056 0.5724 0.0508 0.050 Uiso 1 1 calc R U . . .
C01F C 1.2399(4) 0.5542(2) 0.06842(13) 0.0474(7) Uani 1 1 d . . . . .
H01N H 1.2764 0.4690 0.0591 0.057 Uiso 1 1 calc R U . . .
C01G C 1.3475(3) 0.6172(2) 0.08652(12) 0.0442(6) Uani 1 1 d . . . . .
H01O H 1.4588 0.5758 0.0890 0.053 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
F001 B01D 1.384(2) . ?
F002 B01D 1.394(2) . ?
N003 C00H 1.340(2) . ?
N003 C005 1.400(2) . ?
N003 B01D 1.542(3) . ?
N004 C00I 1.345(2) . ?
N004 C006 1.399(2) . ?
N004 B01D 1.555(2) . ?
C005 C007 1.388(2) . ?
C005 C00F 1.431(3) . ?
C006 C007 1.404(3) . ?
C006 C00A 1.420(3) . ?
C007 C008 1.490(2) . ?
C008 C00C 1.389(3) . ?
C008 C00S 1.392(3) . ?
C009 C013 1.387(3) . ?
C009 C00P 1.404(3) . ?
C009 C00J 1.495(2) . ?
C00A C00K 1.388(3) . ?
C00A C00X 1.498(3) . ?
C00B C00J 1.359(3) . ?
C00B C00D 1.488(2) . ?
C00B C00N 1.495(2) . ?
C00C C00M 1.383(3) . ?
C00C H00C 0.9500 . ?
C00D C00T 1.395(3) . ?
C00D C00G 1.400(3) . ?
C00E C00Q 1.395(3) . ?
C00E C011 1.399(3) . ?
C00E C017 1.437(2) . ?
C00F C00V 1.384(3) . ?
C00F C016 1.499(3) . ?
C00G C011 1.386(3) . ?
C00G H00G 0.9500 . ?
C00H C00V 1.402(3) . ?
C00H C010 1.498(2) . ?
C00I C00K 1.396(3) . ?
C00I C012 1.486(3) . ?
C00J C00L 1.496(2) . ?
C00K H00K 0.9500 . ?
C00L C01A 1.394(3) . ?
C00L C018 1.399(3) . ?
C00M C00W 1.397(3) . ?
C00M H00M 0.9500 . ?
C00N C00R 1.394(3) . ?
C00N C00Z 1.403(3) . ?
C00O C017 1.198(3) . ?
C00O C00W 1.437(2) . ?
C00P C014 1.387(3) . ?
C00P H00P 0.9500 . ?
C00Q C00T 1.382(3) . ?
C00Q H00Q 0.9500 . ?
C00R C01B 1.378(3) . ?
C00R H00R 0.9500 . ?
C00S C00U 1.389(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U C00W 1.397(3) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00X H00A 0.9800 . ?
C00X H00B 0.9800 . ?
C00X H00D 0.9800 . ?
C00Y C019 1.370(3) . ?
C00Y C014 1.392(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C015 1.380(3) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 C019 1.397(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 C01C 1.402(3) . ?
C015 H015 0.9500 . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C018 C01E 1.381(3) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A C01G 1.385(3) . ?
C01A H01J 0.9500 . ?
C01B C01C 1.386(3) . ?
C01B H01K 0.9500 . ?
C01C H01L 0.9500 . ?
C01E C01F 1.373(4) . ?
C01E H01M 0.9500 . ?
C01F C01G 1.377(4) . ?
C01F H01N 0.9500 . ?
C01G H01O 0.9500 . ?

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
C00H N003 C005 108.50(15) . . ?
C00H N003 B01D 126.34(15) . . ?
C005 N003 B01D 125.15(14) . . ?
C00I N004 C006 108.38(15) . . ?
C00I N004 B01D 126.66(15) . . ?
C006 N004 B01D 124.77(15) . . ?
C007 C005 N003 120.47(16) . . ?
C007 C005 C00F 131.62(16) . . ?
N003 C005 C00F 107.80(15) . . ?
N004 C006 C007 119.87(15) . . ?
N004 C006 C00A 107.74(15) . . ?
C007 C006 C00A 132.19(16) . . ?
C005 C007 C006 121.58(15) . . ?
C005 C007 C008 118.37(16) . . ?
C006 C007 C008 119.92(15) . . ?
C00C C008 C00S 119.58(16) . . ?
C00C C008 C007 119.08(16) . . ?
C00S C008 C007 121.29(16) . . ?
C013 C009 C00P 118.56(17) . . ?
C013 C009 C00J 120.82(17) . . ?
C00P C009 C00J 120.61(16) . . ?
C00K C00A C006 106.25(16) . . ?
C00K C00A C00X 124.35(17) . . ?
C006 C00A C00X 129.38(17) . . ?
C00J C00B C00D 123.10(16) . . ?
C00J C00B C00N 123.26(16) . . ?
C00D C00B C00N 113.62(15) . . ?
C00M C00C C008 120.68(17) . . ?
C00M C00C H00C 119.7 . . ?
C008 C00C H00C 119.7 . . ?
C00T C00D C00G 118.62(16) . . ?
C00T C00D C00B 122.30(16) . . ?
C00G C00D C00B 119.07(16) . . ?
C00Q C00E C011 118.49(16) . . ?
C00Q C00E C017 121.73(17) . . ?
C011 C00E C017 119.77(17) . . ?
C00V C00F C005 105.73(16) . . ?
C00V C00F C016 125.35(17) . . ?
C005 C00F C016 128.77(16) . . ?
C011 C00G C00D 120.46(17) . . ?
C011 C00G H00G 119.8 . . ?
C00D C00G H00G 119.8 . . ?
N003 C00H C00V 109.18(16) . . ?
N003 C00H C010 123.17(17) . . ?
C00V C00H C010 127.64(17) . . ?
N004 C00I C00K 109.27(16) . . ?
N004 C00I C012 122.89(17) . . ?
C00K C00I C012 127.81(18) . . ?
C00B C00J C009 121.06(16) . . ?
C00B C00J C00L 122.91(16) . . ?
C009 C00J C00L 116.03(15) . . ?
C00A C00K C00I 108.34(17) . . ?
C00A C00K H00K 125.8 . . ?
C00I C00K H00K 125.8 . . ?
C01A C00L C018 117.19(18) . . ?
C01A C00L C00J 120.95(18) . . ?
C018 C00L C00J 121.86(17) . . ?
C00C C00M C00W 120.11(18) . . ?
C00C C00M H00M 119.9 . . ?
C00W C00M H00M 119.9 . . ?
C00R C00N C00Z 118.60(17) . . ?
C00R C00N C00B 121.81(16) . . ?
C00Z C00N C00B 119.51(16) . . ?
C017 C00O C00W 179.2(2) . . ?
C014 C00P C009 120.38(18) . . ?
C014 C00P H00P 119.8 . . ?
C009 C00P H00P 119.8 . . ?
C00T C00Q C00E 120.83(17) . . ?
C00T C00Q H00Q 119.6 . . ?
C00E C00Q H00Q 119.6 . . ?
C01B C00R C00N 120.60(18) . . ?
C01B C00R H00R 119.7 . . ?
C00N C00R H00R 119.7 . . ?
C00U C00S C008 120.04(18) . . ?
C00U C00S H00S 120.0 . . ?
C008 C00S H00S 120.0 . . ?
C00Q C00T C00D 120.79(17) . . ?
C00Q C00T H00T 119.6 . . ?
C00D C00T H00T 119.6 . . ?
C00S C00U C00W 120.38(17) . . ?
C00S C00U H00U 119.8 . . ?
C00W C00U H00U 119.8 . . ?
C00F C00V C00H 108.76(17) . . ?
C00F C00V H00V 125.6 . . ?
C00H C00V H00V 125.6 . . ?
C00U C00W C00M 119.20(16) . . ?
C00U C00W C00O 120.55(17) . . ?
C00M C00W C00O 120.25(18) . . ?
C00A C00X H00A 109.5 . . ?
C00A C00X H00B 109.5 . . ?
H00A C00X H00B 109.5 . . ?
C00A C00X H00D 109.5 . . ?
H00A C00X H00D 109.5 . . ?
H00B C00X H00D 109.5 . . ?
C019 C00Y C014 119.84(18) . . ?
C019 C00Y H00Y 120.1 . . ?
C014 C00Y H00Y 120.1 . . ?
C015 C00Z C00N 121.30(19) . . ?
C015 C00Z H00Z 119.3 . . ?
C00N C00Z H00Z 119.3 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00G C011 C00E 120.75(17) . . ?
C00G C011 H011 119.6 . . ?
C00E C011 H011 119.6 . . ?
C00I C012 H01D 109.5 . . ?
C00I C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00I C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C009 C013 C019 120.64(19) . . ?
C009 C013 H013 119.7 . . ?
C019 C013 H013 119.7 . . ?
C00P C014 C00Y 120.16(19) . . ?
C00P C014 H014 119.9 . . ?
C00Y C014 H014 119.9 . . ?
C00Z C015 C01C 118.89(19) . . ?
C00Z C015 H015 120.6 . . ?
C01C C015 H015 120.6 . . ?
C00F C016 H01G 109.5 . . ?
C00F C016 H01H 109.5 . . ?
H01G C016 H01H 109.5 . . ?
C00F C016 H01I 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00O C017 C00E 177.1(2) . . ?
C01E C018 C00L 121.0(2) . . ?
C01E C018 H018 119.5 . . ?
C00L C018 H018 119.5 . . ?
C00Y C019 C013 120.39(19) . . ?
C00Y C019 H019 119.8 . . ?
C013 C019 H019 119.8 . . ?
C01G C01A C00L 121.5(2) . . ?
C01G C01A H01J 119.3 . . ?
C00L C01A H01J 119.3 . . ?
C00R C01B C01C 120.3(2) . . ?
C00R C01B H01K 119.9 . . ?
C01C C01B H01K 119.9 . . ?
C01B C01C C015 120.29(19) . . ?
C01B C01C H01L 119.9 . . ?
C015 C01C H01L 119.9 . . ?
F001 B01D F002 109.88(15) . . ?
F001 B01D N003 110.44(15) . . ?
F002 B01D N003 110.08(15) . . ?
F001 B01D N004 110.21(15) . . ?
F002 B01D N004 109.47(15) . . ?
N003 B01D N004 106.71(14) . . ?
C01F C01E C018 120.6(2) . . ?
C01F C01E H01M 119.7 . . ?
C018 C01E H01M 119.7 . . ?
C01E C01F C01G 119.6(2) . . ?
C01E C01F H01N 120.2 . . ?
C01G C01F H01N 120.2 . . ?
C01F C01G C01A 120.0(2) . . ?
C01F C01G H01O 120.0 . . ?
C01A C01G H01O 120.0 . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_701Cb_a
_database_code_depnum_ccdc_archive 'CCDC 1817440'
loop_
_audit_author_name
_audit_author_address
'Arma?an ATSAY' 'Istanbul Technical University'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.	2019-02-14 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            'C49 H55 B11 F2 N2 O2'
_chemical_formula_weight         860.86

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   13.4097(11)
_cell_length_b                   13.5319(11)
_cell_length_c                   14.5334(12)
_cell_angle_alpha                63.934(2)
_cell_angle_beta                 80.524(2)
_cell_angle_gamma                89.720(2)
_cell_volume                     2329.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    121(2)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.92

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   Multi_Scan
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      121(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Sealed_Tube
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105125
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         27.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10517
_reflns_number_gt                6934
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0496P)²+1.5299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10517
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
F1 F 0.71389(9) 0.18876(10) 0.31394(9) 0.0218(3) Uani 1 1 d . . . . .
O1 O 0.79351(13) 0.21228(17) 0.11687(15) 0.0406(5) Uani 1 1 d . . . . .
C1 C 0.75981(17) -0.05490(19) 0.47999(19) 0.0270(5) Uani 1 1 d . . . . .
H1A H 0.7141 -0.0996 0.4645 0.040 Uiso 1 1 calc R U . . .
H1B H 0.8057 -0.1025 0.5236 0.040 Uiso 1 1 calc R U . . .
H1C H 0.7996 0.0008 0.4148 0.040 Uiso 1 1 calc R U . . .
N1 N 0.53698(12) 0.20811(14) 0.36556(13) 0.0165(4) Uani 1 1 d . . . . .
B1 B 0.62252(18) 0.1292(2) 0.37810(19) 0.0180(5) Uani 1 1 d . . . . .
F2 F 0.60005(9) 0.04881(10) 0.34843(10) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.72596(16) 0.05686(15) 0.06225(17) 0.0521(6) Uani 1 1 d . . . . .
H57 H 0.7444 0.1033 0.0810 0.078 Uiso 1 1 calc R U . . .
C2 C 0.69912(16) 0.00081(17) 0.53636(17) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.63508(13) 0.07850(14) 0.49253(13) 0.0170(4) Uani 1 1 d . . . . .
B2 B 0.36020(18) 0.4520(2) 0.84410(19) 0.0159(5) Uani 1 1 d . . . . .
H2 H 0.4208 0.5121 0.7822 0.019 Uiso 1 1 calc R U . . .
B3 B 0.24717(18) 0.4957(2) 0.89252(19) 0.0180(5) Uani 1 1 d . . . . .
H55 H 0.2334 0.5853 0.8636 0.022 Uiso 1 1 calc R U . . .
C3 C 0.69759(16) -0.01470(19) 0.63840(17) 0.0234(5) Uani 1 1 d . . . . .
H3 H 0.7358 -0.0649 0.6860 0.028 Uiso 1 1 calc R U . . .
C4 C 0.63136(16) 0.05511(18) 0.65874(17) 0.0201(5) Uani 1 1 d . . . . .
B4 B 0.20477(19) 0.3985(2) 1.02418(19) 0.0208(5) Uani 1 1 d . . . . .
H4 H 0.1630 0.4232 1.0833 0.025 Uiso 1 1 calc R U . . .
B5 B 0.33763(19) 0.4351(2) 0.97405(19) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.3837 0.4840 0.9996 0.023 Uiso 1 1 calc R U . . .
C5 C 0.61015(18) 0.0620(2) 0.76023(17) 0.0264(5) Uani 1 1 d . . . . .
H5A H 0.6157 0.1394 0.7470 0.040 Uiso 1 1 calc R U . . .
H5B H 0.6594 0.0216 0.8034 0.040 Uiso 1 1 calc R U . . .
H5C H 0.5415 0.0294 0.7967 0.040 Uiso 1 1 calc R U . . .
C6 C 0.59078(15) 0.11403(17) 0.56590(16) 0.0163(4) Uani 1 1 d . . . . .
B6 B 0.38912(19) 0.3280(2) 0.94613(18) 0.0186(5) Uani 1 1 d . . . . .
H6 H 0.4692 0.3062 0.9529 0.022 Uiso 1 1 calc R U . . .
C7 C 0.51818(15) 0.19138(17) 0.54096(16) 0.0155(4) Uani 1 1 d . . . . .
B7 B 0.19904(18) 0.28727(19) 0.89620(18) 0.0158(5) Uani 1 1 d . . . . .
H7 H 0.1542 0.2392 0.8688 0.019 Uiso 1 1 calc R U . . .
C8 C 0.48865(15) 0.23542(17) 0.44348(16) 0.0152(4) Uani 1 1 d . . . . .
B8 B 0.28909(18) 0.2261(2) 0.97782(18) 0.0169(5) Uani 1 1 d . . . . .
H8 H 0.3033 0.1368 1.0053 0.020 Uiso 1 1 calc R U . . .
C9 C 0.40990(15) 0.30442(17) 0.40379(16) 0.0181(5) Uani 1 1 d . . . . .
B9 B 0.29233(19) 0.2945(2) 1.05739(19) 0.0202(5) Uani 1 1 d . . . . .
H9 H 0.3082 0.2504 1.1385 0.024 Uiso 1 1 calc R U . . .
C10 C 0.33277(17) 0.35204(19) 0.45705(18) 0.0235(5) Uani 1 1 d . . . . .
H10A H 0.2790 0.3799 0.4159 0.035 Uiso 1 1 calc R U . . .
H10B H 0.3655 0.4127 0.4636 0.035 Uiso 1 1 calc R U . . .
H10C H 0.3034 0.2946 0.5265 0.035 Uiso 1 1 calc R U . . .
B10 B 0.17516(18) 0.2695(2) 1.02560(19) 0.0184(5) Uani 1 1 d . . . . .
H10 H 0.1137 0.2088 1.0855 0.022 Uiso 1 1 calc R U . . .
B11 B 0.14709(19) 0.3944(2) 0.92399(18) 0.0180(5) Uani 1 1 d . . . . .
H56 H 0.0675 0.4169 0.9157 0.022 Uiso 1 1 calc R U . . .
C11 C 0.41403(16) 0.31709(18) 0.30351(17) 0.0216(5) Uani 1 1 d . . . . .
H11 H 0.3705 0.3588 0.2574 0.026 Uiso 1 1 calc R U . . .
C13 C 0.52689(18) 0.2493(2) 0.18224(18) 0.0283(6) Uani 1 1 d . . . . .
H13A H 0.4926 0.3014 0.1278 0.043 Uiso 1 1 calc R U . . .
H13B H 0.5101 0.1740 0.1934 0.043 Uiso 1 1 calc R U . . .
H13C H 0.6004 0.2665 0.1606 0.043 Uiso 1 1 calc R U . . .
C12 C 0.49283(16) 0.25844(18) 0.28099(16) 0.0193(5) Uani 1 1 d . . . . .
H12 H 0.761(3) 0.197(4) 0.192(3) 0.120(16) Uiso 1 1 d . . . . .
C15 C 0.39783(16) 0.15634(17) 0.70521(16) 0.0180(5) Uani 1 1 d . . . . .
H15 H 0.3801 0.0849 0.7129 0.022 Uiso 1 1 calc R U . . .
C14 C 0.46904(15) 0.22705(17) 0.62005(16) 0.0148(4) Uani 1 1 d . . . . .
C16 C 0.35272(16) 0.18950(17) 0.77856(16) 0.0169(4) Uani 1 1 d . . . . .
H16 H 0.3040 0.1406 0.8361 0.020 Uiso 1 1 calc R U . . .
C17 C 0.37784(15) 0.29360(16) 0.76917(15) 0.0136(4) Uani 1 1 d . . . . .
C18 C 0.44869(15) 0.36533(17) 0.68341(15) 0.0153(4) Uani 1 1 d . . . . .
H18 H 0.4662 0.4369 0.6756 0.018 Uiso 1 1 calc R U . . .
C19 C 0.49341(15) 0.33187(17) 0.60962(16) 0.0153(4) Uani 1 1 d . . . . .
H19 H 0.5412 0.3811 0.5513 0.018 Uiso 1 1 calc R U . . .
C20 C 0.32833(15) 0.32457(17) 0.85225(15) 0.0144(4) Uani 1 1 d . . . . .
C21 C 0.24404(15) 0.42394(16) 0.82045(15) 0.0138(4) Uani 1 1 d . . . . .
C22 C 0.22629(15) 0.48183(17) 0.71001(15) 0.0142(4) Uani 1 1 d . . . . .
C23 C 0.25053(16) 0.59546(17) 0.65408(16) 0.0179(5) Uani 1 1 d . . . . .
H23 H 0.2866 0.6326 0.6822 0.021 Uiso 1 1 calc R U . . .
C24 C 0.22259(16) 0.65436(18) 0.55830(16) 0.0189(5) Uani 1 1 d . . . . .
H24 H 0.2388 0.7318 0.5219 0.023 Uiso 1 1 calc R U . . .
C25 C 0.17101(15) 0.60190(17) 0.51428(15) 0.0154(4) Uani 1 1 d . . . . .
C26 C 0.15410(15) 0.48723(17) 0.56663(16) 0.0174(5) Uani 1 1 d . . . . .
H26 H 0.1243 0.4491 0.5352 0.021 Uiso 1 1 calc R U . . .
C27 C 0.18009(15) 0.42810(17) 0.66360(16) 0.0156(4) Uani 1 1 d . . . . .
H27 H 0.1663 0.3503 0.6988 0.019 Uiso 1 1 calc R U . . .
C28 C 0.13238(15) 0.66851(17) 0.41571(16) 0.0162(4) Uani 1 1 d . . . . .
C29 C 0.17125(16) 0.64442(17) 0.32589(16) 0.0166(4) Uani 1 1 d . . . . .
C30 C 0.27398(16) 0.63145(18) 0.30282(17) 0.0210(5) Uani 1 1 d . . . . .
H30 H 0.3184 0.6368 0.3453 0.025 Uiso 1 1 calc R U . . .
C31 C 0.31256(18) 0.61094(19) 0.21899(18) 0.0269(5) Uani 1 1 d . . . . .
H31 H 0.3831 0.6035 0.2039 0.032 Uiso 1 1 calc R U . . .
C32 C 0.24894(18) 0.60129(19) 0.15732(18) 0.0277(5) Uani 1 1 d . . . . .
H32 H 0.2753 0.5881 0.0993 0.033 Uiso 1 1 calc R U . . .
C33 C 0.14664(18) 0.6111(2) 0.18098(18) 0.0280(5) Uani 1 1 d . . . . .
H33 H 0.1023 0.6031 0.1396 0.034 Uiso 1 1 calc R U . . .
C34 C 0.10780(17) 0.63238(18) 0.26400(17) 0.0217(5) Uani 1 1 d . . . . .
H34 H 0.0371 0.6389 0.2791 0.026 Uiso 1 1 calc R U . . .
C35 C 0.06738(15) 0.74659(17) 0.41223(16) 0.0168(5) Uani 1 1 d . . . . .
C36 C 0.03476(16) 0.82769(17) 0.31542(16) 0.0173(5) Uani 1 1 d . . . . .
C37 C 0.10365(17) 0.88382(18) 0.22273(16) 0.0213(5) Uani 1 1 d . . . . .
H37 H 0.1733 0.8702 0.2207 0.026 Uiso 1 1 calc R U . . .
C38 C 0.07204(18) 0.95893(19) 0.13382(18) 0.0265(5) Uani 1 1 d . . . . .
H38 H 0.1199 0.9962 0.0712 0.032 Uiso 1 1 calc R U . . .
C39 C -0.02892(19) 0.98010(19) 0.13549(18) 0.0285(6) Uani 1 1 d . . . . .
H39 H -0.0507 1.0312 0.0740 0.034 Uiso 1 1 calc R U . . .
C40 C -0.09839(18) 0.92642(19) 0.22733(18) 0.0257(5) Uani 1 1 d . . . . .
H40 H -0.1678 0.9411 0.2289 0.031 Uiso 1 1 calc R U . . .
C41 C -0.06667(16) 0.85153(18) 0.31661(17) 0.0205(5) Uani 1 1 d . . . . .
H41 H -0.1145 0.8159 0.3795 0.025 Uiso 1 1 calc R U . . .
C42 C 0.02207(15) 0.75658(17) 0.50900(16) 0.0170(5) Uani 1 1 d . . . . .
C43 C -0.04278(17) 0.67207(18) 0.58994(16) 0.0216(5) Uani 1 1 d . . . . .
H43 H -0.0575 0.6063 0.5848 0.026 Uiso 1 1 calc R U . . .
C44 C -0.08600(18) 0.6832(2) 0.67806(18) 0.0271(5) Uani 1 1 d . . . . .
H44 H -0.1313 0.6256 0.7321 0.032 Uiso 1 1 calc R U . . .
C45 C -0.06376(18) 0.77721(19) 0.68792(17) 0.0258(5) Uani 1 1 d . . . . .
H45 H -0.0930 0.7841 0.7488 0.031 Uiso 1 1 calc R U . . .
C46 C 0.00162(17) 0.86160(19) 0.60829(18) 0.0253(5) Uani 1 1 d . . . . .
H46 H 0.0180 0.9261 0.6149 0.030 Uiso 1 1 calc R U . . .
C47 C 0.04289(17) 0.85166(18) 0.51931(17) 0.0227(5) Uani 1 1 d . . . . .
H47 H 0.0861 0.9106 0.4643 0.027 Uiso 1 1 calc R U . . .
C48 C 0.89623(19) 0.2482(2) 0.0981(2) 0.0425(7) Uani 1 1 d . . . . .
H48A H 0.9314 0.2447 0.0350 0.064 Uiso 1 1 calc R U . . .
H48B H 0.9272 0.2006 0.1575 0.064 Uiso 1 1 calc R U . . .
H48C H 0.9017 0.3244 0.0886 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6504(2) 0.0985(2) 0.0022(2) 0.0463(7) Uani 1 1 d . . . . .
H49A H 0.6819 0.1477 -0.0698 0.069 Uiso 1 1 calc R U . . .
H49B H 0.6057 0.1396 0.0309 0.069 Uiso 1 1 calc R U . . .
H49C H 0.6106 0.0372 0.0033 0.069 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
F1 B1 1.412(3) . ?
O1 C48 1.405(3) . ?
O1 H12 1.03(4) . ?
C1 C2 1.490(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C12 1.351(3) . ?
N1 C8 1.401(3) . ?
N1 B1 1.541(3) . ?
B1 F2 1.385(3) . ?
B1 N2 1.534(3) . ?
O2 C49 1.400(3) . ?
O2 H57 0.8400 . ?
C2 N2 1.353(3) . ?
C2 C3 1.400(3) . ?
N2 C6 1.400(3) . ?
B2 C21 1.728(3) . ?
B2 C20 1.727(3) . ?
B2 B5 1.773(3) . ?
B2 B3 1.775(3) . ?
B2 B6 1.778(3) . ?
B2 H2 1.1200 . ?
B3 C21 1.718(3) . ?
B3 B11 1.777(3) . ?
B3 B4 1.775(3) . ?
B3 B5 1.777(3) . ?
B3 H55 1.1200 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.430(3) . ?
C4 C5 1.499(3) . ?
B4 B11 1.779(3) . ?
B4 B9 1.780(4) . ?
B4 B10 1.783(4) . ?
B4 B5 1.793(4) . ?
B4 H4 1.1200 . ?
B5 B6 1.777(3) . ?
B5 B9 1.789(4) . ?
B5 H5 1.1200 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.396(3) . ?
B6 C20 1.717(3) . ?
B6 B8 1.780(3) . ?
B6 B9 1.782(3) . ?
B6 H6 1.1200 . ?
C7 C8 1.400(3) . ?
C7 C14 1.491(3) . ?
B7 C21 1.732(3) . ?
B7 C20 1.740(3) . ?
B7 B10 1.761(3) . ?
B7 B8 1.775(3) . ?
B7 B11 1.778(3) . ?
B7 H7 1.1200 . ?
C8 C9 1.427(3) . ?
B8 C20 1.714(3) . ?
B8 B9 1.776(3) . ?
B8 B10 1.778(3) . ?
B8 H8 1.1200 . ?
C9 C11 1.382(3) . ?
C9 C10 1.501(3) . ?
B9 B10 1.783(3) . ?
B9 H9 1.1200 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
B10 B11 1.778(3) . ?
B10 H10 1.1200 . ?
B11 C21 1.716(3) . ?
B11 H56 1.1200 . ?
C11 C12 1.400(3) . ?
C11 H11 0.9500 . ?
C13 C12 1.491(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.382(3) . ?
C15 C14 1.392(3) . ?
C15 H15 0.9500 . ?
C14 C19 1.393(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(3) . ?
C17 C20 1.501(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.706(3) . ?
C21 C22 1.505(3) . ?
C22 C27 1.393(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 C28 1.496(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C35 1.355(3) . ?
C28 C29 1.493(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.393(3) . ?
C30 C31 1.385(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.489(3) . ?
C35 C42 1.500(3) . ?
C36 C37 1.394(3) . ?
C36 C41 1.396(3) . ?
C37 C38 1.380(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.392(3) . ?
C42 C47 1.394(3) . ?
C43 C44 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.381(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

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
C48 O1 H12 109(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 N1 C8 108.47(17) . . ?
C12 N1 B1 126.64(18) . . ?
C8 N1 B1 124.83(17) . . ?
F2 B1 F1 107.84(17) . . ?
F2 B1 N2 111.56(18) . . ?
F1 B1 N2 109.45(17) . . ?
F2 B1 N1 110.78(18) . . ?
F1 B1 N1 109.77(18) . . ?
N2 B1 N1 107.43(17) . . ?
C49 O2 H57 109.5 . . ?
N2 C2 C3 108.80(19) . . ?
N2 C2 C1 123.0(2) . . ?
C3 C2 C1 128.1(2) . . ?
C2 N2 C6 108.49(17) . . ?
C2 N2 B1 125.79(18) . . ?
C6 N2 B1 125.35(17) . . ?
C21 B2 C20 59.19(12) . . ?
C21 B2 B5 105.84(16) . . ?
C20 B2 B5 105.74(16) . . ?
C21 B2 B3 58.73(12) . . ?
C20 B2 B3 106.28(16) . . ?
B5 B2 B3 60.13(14) . . ?
C21 B2 B6 106.26(16) . . ?
C20 B2 B6 58.67(13) . . ?
B5 B2 B6 60.04(14) . . ?
B3 B2 B6 108.13(17) . . ?
C21 B2 H2 123.3 . . ?
C20 B2 H2 123.3 . . ?
B5 B2 H2 122.6 . . ?
B3 B2 H2 121.9 . . ?
B6 B2 H2 122.0 . . ?
C21 B3 B2 59.28(12) . . ?
C21 B3 B11 58.81(13) . . ?
B2 B3 B11 108.03(17) . . ?
C21 B3 B4 105.72(17) . . ?
B2 B3 B4 108.24(17) . . ?
B11 B3 B4 60.11(14) . . ?
C21 B3 B5 106.08(16) . . ?
B2 B3 B5 59.89(13) . . ?
B11 B3 B5 108.70(18) . . ?
B4 B3 B5 60.62(14) . . ?
C21 B3 H55 123.9 . . ?
B2 B3 H55 121.6 . . ?
B11 B3 H55 121.5 . . ?
B4 B3 H55 121.9 . . ?
B5 B3 H55 121.7 . . ?
C4 C3 C2 108.9(2) . . ?
C4 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
C3 C4 C6 106.00(19) . . ?
C3 C4 C5 124.3(2) . . ?
C6 C4 C5 129.73(19) . . ?
B11 B4 B3 59.98(13) . . ?
B11 B4 B9 108.04(17) . . ?
B3 B4 B9 107.80(17) . . ?
B11 B4 B10 59.88(14) . . ?
B3 B4 B10 107.70(17) . . ?
B9 B4 B10 60.05(14) . . ?
B11 B4 B5 107.90(17) . . ?
B3 B4 B5 59.74(14) . . ?
B9 B4 B5 60.08(14) . . ?
B10 B4 B5 107.94(17) . . ?
B11 B4 H4 121.7 . . ?
B3 B4 H4 122.0 . . ?
B9 B4 H4 121.7 . . ?
B10 B4 H4 121.8 . . ?
B5 B4 H4 121.8 . . ?
B2 B5 B6 60.12(13) . . ?
B2 B5 B3 59.98(13) . . ?
B6 B5 B3 108.09(16) . . ?
B2 B5 B9 107.64(17) . . ?
B6 B5 B9 59.98(14) . . ?
B3 B5 B9 107.33(17) . . ?
B2 B5 B4 107.53(17) . . ?
B6 B5 B4 107.77(17) . . ?
B3 B5 B4 59.64(14) . . ?
B9 B5 B4 59.59(14) . . ?
B2 B5 H5 121.8 . . ?
B6 B5 H5 121.5 . . ?
B3 B5 H5 121.9 . . ?
B9 B5 H5 122.1 . . ?
B4 B5 H5 122.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 119.70(18) . . ?
C7 C6 C4 132.49(19) . . ?
N2 C6 C4 107.76(17) . . ?
C20 B6 B5 105.98(17) . . ?
C20 B6 B2 59.17(12) . . ?
B5 B6 B2 59.84(13) . . ?
C20 B6 B8 58.64(13) . . ?
B5 B6 B8 108.15(17) . . ?
B2 B6 B8 107.45(17) . . ?
C20 B6 B9 105.38(17) . . ?
B5 B6 B9 60.35(14) . . ?
B2 B6 B9 107.71(17) . . ?
B8 B6 B9 59.81(14) . . ?
C20 B6 H6 123.9 . . ?
B5 B6 H6 121.8 . . ?
B2 B6 H6 121.8 . . ?
B8 B6 H6 121.9 . . ?
B9 B6 H6 122.3 . . ?
C6 C7 C8 121.55(19) . . ?
C6 C7 C14 119.71(18) . . ?
C8 C7 C14 118.74(18) . . ?
C21 B7 C20 58.85(12) . . ?
C21 B7 B10 105.64(16) . . ?
C20 B7 B10 105.62(16) . . ?
C21 B7 B8 105.80(16) . . ?
C20 B7 B8 58.35(12) . . ?
B10 B7 B8 60.38(13) . . ?
C21 B7 B11 58.55(13) . . ?
C20 B7 B11 105.99(16) . . ?
B10 B7 B11 60.31(14) . . ?
B8 B7 B11 108.45(17) . . ?
C21 B7 H7 123.6 . . ?
C20 B7 H7 123.7 . . ?
B10 B7 H7 122.5 . . ?
B8 B7 H7 122.0 . . ?
B11 B7 H7 121.8 . . ?
C7 C8 N1 120.20(18) . . ?
C7 C8 C9 132.06(19) . . ?
N1 C8 C9 107.66(17) . . ?
C20 B8 B7 59.83(12) . . ?
C20 B8 B9 105.80(17) . . ?
B7 B8 B9 107.78(17) . . ?
C20 B8 B10 106.03(17) . . ?
B7 B8 B10 59.44(13) . . ?
B9 B8 B10 60.20(14) . . ?
C20 B8 B6 58.84(13) . . ?
B7 B8 B6 108.27(17) . . ?
B9 B8 B6 60.13(14) . . ?
B10 B8 B6 108.29(17) . . ?
C20 B8 H8 123.6 . . ?
B7 B8 H8 121.5 . . ?
B9 B8 H8 122.2 . . ?
B10 B8 H8 122.1 . . ?
B6 B8 H8 121.4 . . ?
C11 C9 C8 106.14(18) . . ?
C11 C9 C10 124.49(19) . . ?
C8 C9 C10 129.31(19) . . ?
B8 B9 B4 108.09(17) . . ?
B8 B9 B10 59.96(14) . . ?
B4 B9 B10 60.07(14) . . ?
B8 B9 B6 60.05(13) . . ?
B4 B9 B6 108.11(17) . . ?
B10 B9 B6 108.03(17) . . ?
B8 B9 B5 107.80(17) . . ?
B4 B9 B5 60.32(14) . . ?
B10 B9 B5 108.15(17) . . ?
B6 B9 B5 59.68(14) . . ?
B8 B9 H9 121.8 . . ?
B4 B9 H9 121.5 . . ?
B10 B9 H9 121.7 . . ?
B6 B9 H9 121.8 . . ?
B5 B9 H9 121.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
B7 B10 B11 60.30(13) . . ?
B7 B10 B8 60.18(13) . . ?
B11 B10 B8 108.27(17) . . ?
B7 B10 B4 108.18(17) . . ?
B11 B10 B4 59.94(14) . . ?
B8 B10 B4 107.84(17) . . ?
B7 B10 B9 108.09(17) . . ?
B11 B10 B9 107.95(17) . . ?
B8 B10 B9 59.84(14) . . ?
B4 B10 B9 59.88(14) . . ?
B7 B10 H10 121.5 . . ?
B11 B10 H10 121.6 . . ?
B8 B10 H10 121.7 . . ?
B4 B10 H10 121.8 . . ?
B9 B10 H10 121.9 . . ?
C21 B11 B4 105.62(17) . . ?
C21 B11 B3 58.89(13) . . ?
B4 B11 B3 59.90(14) . . ?
C21 B11 B10 105.58(16) . . ?
B4 B11 B10 60.17(14) . . ?
B3 B11 B10 107.86(17) . . ?
C21 B11 B7 59.39(13) . . ?
B4 B11 B7 107.64(17) . . ?
B3 B11 B7 107.83(17) . . ?
B10 B11 B7 59.39(13) . . ?
C21 B11 H56 123.8 . . ?
B4 B11 H56 122.2 . . ?
B3 B11 H56 121.7 . . ?
B10 B11 H56 122.3 . . ?
B7 B11 H56 121.8 . . ?
C9 C11 C12 108.91(19) . . ?
C9 C11 H11 125.5 . . ?
C12 C11 H11 125.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C12 C11 108.80(18) . . ?
N1 C12 C13 122.96(19) . . ?
C11 C12 C13 128.2(2) . . ?
C16 C15 C14 120.39(19) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C14 C19 118.98(19) . . ?
C15 C14 C7 120.54(18) . . ?
C19 C14 C7 120.48(18) . . ?
C15 C16 C17 120.81(19) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.08(18) . . ?
C16 C17 C20 118.67(18) . . ?
C18 C17 C20 122.25(18) . . ?
C19 C18 C17 119.90(19) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.83(19) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C17 C20 C21 118.03(16) . . ?
C17 C20 B8 120.94(17) . . ?
C21 C20 B8 109.74(15) . . ?
C17 C20 B6 123.32(17) . . ?
C21 C20 B6 110.03(15) . . ?
B8 C20 B6 62.52(13) . . ?
C17 C20 B2 119.66(16) . . ?
C21 C20 B2 60.44(12) . . ?
B8 C20 B2 113.00(16) . . ?
B6 C20 B2 62.16(13) . . ?
C17 C20 B7 115.98(16) . . ?
C21 C20 B7 60.32(12) . . ?
B8 C20 B7 61.83(13) . . ?
B6 C20 B7 112.85(16) . . ?
B2 C20 B7 111.75(16) . . ?
C22 C21 C20 119.58(16) . . ?
C22 C21 B3 120.38(17) . . ?
C20 C21 B3 109.81(15) . . ?
C22 C21 B11 121.22(17) . . ?
C20 C21 B11 110.36(15) . . ?
B3 C21 B11 62.30(13) . . ?
C22 C21 B2 117.33(16) . . ?
C20 C21 B2 60.37(12) . . ?
B3 C21 B2 61.99(13) . . ?
B11 C21 B2 113.08(16) . . ?
C22 C21 B7 119.23(16) . . ?
C20 C21 B7 60.83(12) . . ?
B3 C21 B7 112.73(16) . . ?
B11 C21 B7 62.06(13) . . ?
B2 C21 B7 112.12(16) . . ?
C27 C22 C23 118.43(18) . . ?
C27 C22 C21 122.60(18) . . ?
C23 C22 C21 118.82(18) . . ?
C24 C23 C22 120.69(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 118.03(19) . . ?
C24 C25 C28 120.08(19) . . ?
C26 C25 C28 121.85(19) . . ?
C27 C26 C25 121.03(19) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 120.52(19) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C35 C28 C29 124.43(18) . . ?
C35 C28 C25 119.38(19) . . ?
C29 C28 C25 116.18(17) . . ?
C30 C29 C34 117.84(19) . . ?
C30 C29 C28 119.83(18) . . ?
C34 C29 C28 122.32(19) . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C28 C35 C36 124.16(19) . . ?
C28 C35 C42 121.11(18) . . ?
C36 C35 C42 114.73(17) . . ?
C37 C36 C41 118.20(19) . . ?
C37 C36 C35 121.76(19) . . ?
C41 C36 C35 120.02(19) . . ?
C38 C37 C36 120.9(2) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 120.3(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 119.7(2) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C43 C42 C47 118.4(2) . . ?
C43 C42 C35 120.98(19) . . ?
C47 C42 C35 120.62(19) . . ?
C44 C43 C42 120.5(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.5(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 119.9(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 121.1(2) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
O1 C48 H48A 109.5 . . ?
O1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O2 C49 H49A 109.5 . . ?
O2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.056

