# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_M445
_database_code_depnum_ccdc_archive 'CCDC 2242761'
loop_
_audit_author_name
_audit_author_address
'Z.-Q Zhang'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2023-02-17 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H15 B Cl N'
_chemical_formula_weight         159.46

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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9872(8)
_cell_length_b                   12.2112(7)
_cell_length_c                   10.7243(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.520(2)
_cell_angle_gamma                90
_cell_volume                     1700.16(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      29.57

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1601 before and 0.0534 after correction. 
The Ratio of minimum to maximum transmission is 0.9379. 
The λ/2 correction factor is not present. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41178
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.528
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4222
_reflns_number_gt                3851
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX4 v2022.1-1 (Bruker AXS)'
_computing_data_collection       'APEX4 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_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)+(0.0567P)²+1.0326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Dual-space
_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         4222
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Cl1 Cl 0.18206(3) 0.78130(3) 0.54968(4) 0.02889(12) Uani 1 1 d . . . . .
Cl2 Cl 0.31617(3) 0.25682(3) 0.95421(3) 0.02550(11) Uani 1 1 d . . . . .
N1 N 0.34707(8) 0.89820(9) 0.66973(10) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.15119(8) 0.32241(9) 0.78803(10) 0.0135(2) Uani 1 1 d . . . . .
C1 C 0.46931(10) 0.90808(11) 0.86408(13) 0.0198(3) Uani 1 1 d . . . . .
H1 H 0.516475 0.911851 0.939194 0.024 Uiso 1 1 calc R U . . .
C2 C 0.47735(11) 0.79600(11) 0.80090(13) 0.0207(3) Uani 1 1 d . . . . .
H2A H 0.450000 0.738434 0.855967 0.025 Uiso 1 1 calc R U . . .
H2B H 0.550356 0.778977 0.784956 0.025 Uiso 1 1 calc R U . . .
C3 C 0.41488(11) 0.79866(12) 0.67701(14) 0.0227(3) Uani 1 1 d . . . . .
H3A H 0.462582 0.799172 0.606530 0.027 Uiso 1 1 calc R U . . .
H3B H 0.371832 0.731925 0.669880 0.027 Uiso 1 1 calc R U . . .
C4 C 0.35744(11) 0.92635(12) 0.90100(13) 0.0229(3) Uani 1 1 d . . . . .
H4A H 0.348335 1.002593 0.930095 0.028 Uiso 1 1 calc R U . . .
H4B H 0.339982 0.876267 0.969886 0.028 Uiso 1 1 calc R U . . .
C5 C 0.28633(10) 0.90443(12) 0.78735(13) 0.0200(3) Uani 1 1 d . . . . .
H5A H 0.249118 0.834615 0.799320 0.024 Uiso 1 1 calc R U . . .
H5B H 0.234680 0.963808 0.779391 0.024 Uiso 1 1 calc R U . . .
C6 C 0.49624(11) 0.99733(12) 0.77056(16) 0.0259(3) Uani 1 1 d . . . . .
H6A H 0.564828 0.982638 0.736044 0.031 Uiso 1 1 calc R U . . .
H6B H 0.498653 1.069460 0.812679 0.031 Uiso 1 1 calc R U . . .
C7 C 0.41415(11) 0.99870(12) 0.66488(14) 0.0245(3) Uani 1 1 d . . . . .
H7A H 0.370872 1.064993 0.672413 0.029 Uiso 1 1 calc R U . . .
H7B H 0.448244 1.001706 0.583471 0.029 Uiso 1 1 calc R U . . .
C8 C 0.04696(11) 0.48683(12) 0.69952(13) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.006568 0.550235 0.665201 0.027 Uiso 1 1 calc R U . . .
C9 C 0.00621(11) 0.37909(14) 0.64469(13) 0.0256(3) Uani 1 1 d . . . . .
H9A H 0.000000 0.384796 0.552715 0.031 Uiso 1 1 calc R U . . .
H9B H -0.062832 0.363181 0.677224 0.031 Uiso 1 1 calc R U . . .
C10 C 0.08130(11) 0.28666(12) 0.68128(13) 0.0209(3) Uani 1 1 d . . . . .
H10A H 0.042030 0.221014 0.705995 0.025 Uiso 1 1 calc R U . . .
H10B H 0.123110 0.266990 0.608740 0.025 Uiso 1 1 calc R U . . .
C11 C 0.16061(12) 0.49746(12) 0.66752(14) 0.0252(3) Uani 1 1 d . . . . .
H11A H 0.186340 0.571123 0.691062 0.030 Uiso 1 1 calc R U . . .
H11B H 0.168874 0.487797 0.576681 0.030 Uiso 1 1 calc R U . . .
C12 C 0.22231(10) 0.40923(11) 0.73937(13) 0.0179(3) Uani 1 1 d . . . . .
H12A H 0.272657 0.375189 0.683497 0.022 Uiso 1 1 calc R U . . .
H12B H 0.260965 0.443443 0.810002 0.022 Uiso 1 1 calc R U . . .
C13 C 0.03867(11) 0.48106(12) 0.84171(13) 0.0213(3) Uani 1 1 d . . . . .
H13A H -0.034523 0.484545 0.864944 0.026 Uiso 1 1 calc R U . . .
H13B H 0.075411 0.543738 0.880963 0.026 Uiso 1 1 calc R U . . .
C14 C 0.08690(9) 0.37259(11) 0.88760(12) 0.0163(2) Uani 1 1 d . . . . .
H14A H 0.130472 0.386351 0.963125 0.020 Uiso 1 1 calc R U . . .
H14B H 0.031638 0.320979 0.910170 0.020 Uiso 1 1 calc R U . . .
B1 B 0.27528(13) 0.89983(14) 0.54564(16) 0.0249(3) Uani 1 1 d . . . . .
H1A H 0.2324(16) 0.9747(18) 0.5520(19) 0.037 Uiso 1 1 d . U . . .
H1B H 0.3149(15) 0.8834(18) 0.4418(18) 0.037 Uiso 1 1 d . U . . .
B2 B 0.21226(13) 0.21588(13) 0.83622(15) 0.0217(3) Uani 1 1 d . . . . .
H2C H 0.1548(15) 0.1597(17) 0.8820(18) 0.033 Uiso 1 1 d . U . . .
H2D H 0.2481(15) 0.1766(17) 0.7577(18) 0.033 Uiso 1 1 d . 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
Cl1 B1 1.8882(18) . ?
Cl2 B2 1.8925(17) . ?
N1 C3 1.5018(16) . ?
N1 C7 1.5066(18) . ?
N1 C5 1.5073(17) . ?
N1 B1 1.6047(19) . ?
N2 C14 1.5033(15) . ?
N2 C10 1.5067(16) . ?
N2 C12 1.5083(16) . ?
N2 B2 1.6021(18) . ?
C1 C6 1.528(2) . ?
C1 C2 1.5320(19) . ?
C1 C4 1.5323(19) . ?
C1 H1 1.0000 . ?
C2 C3 1.5386(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.5330(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.535(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.530(2) . ?
C8 C9 1.530(2) . ?
C8 C13 1.5331(19) . ?
C8 H8 1.0000 . ?
C9 C10 1.536(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5375(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5404(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
B1 H1A 1.07(2) . ?
B1 H1B 1.26(2) . ?
B2 H2C 1.14(2) . ?
B2 H2D 1.08(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C7 108.80(11) . . ?
C3 N1 C5 108.45(11) . . ?
C7 N1 C5 107.68(11) . . ?
C3 N1 B1 112.34(11) . . ?
C7 N1 B1 106.56(11) . . ?
C5 N1 B1 112.83(11) . . ?
C14 N2 C10 108.85(10) . . ?
C14 N2 C12 108.43(10) . . ?
C10 N2 C12 107.63(10) . . ?
C14 N2 B2 112.42(10) . . ?
C10 N2 B2 107.03(10) . . ?
C12 N2 B2 112.32(10) . . ?
C6 C1 C2 109.11(12) . . ?
C6 C1 C4 107.51(11) . . ?
C2 C1 C4 108.70(11) . . ?
C6 C1 H1 110.5 . . ?
C2 C1 H1 110.5 . . ?
C4 C1 H1 110.5 . . ?
C1 C2 C3 108.82(11) . . ?
C1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C2 110.92(11) . . ?
N1 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.0 . . ?
C1 C4 C5 108.93(11) . . ?
C1 C4 H4A 109.9 . . ?
C5 C4 H4A 109.9 . . ?
C1 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C4 110.89(10) . . ?
N1 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C7 109.01(11) . . ?
C1 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C7 C6 110.88(11) . . ?
N1 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C11 C8 C9 108.23(12) . . ?
C11 C8 C13 108.70(12) . . ?
C9 C8 C13 108.06(12) . . ?
C11 C8 H8 110.6 . . ?
C9 C8 H8 110.6 . . ?
C13 C8 H8 110.6 . . ?
C8 C9 C10 108.84(11) . . ?
C8 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C9 110.29(11) . . ?
N2 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C8 C11 C12 108.74(11) . . ?
C8 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C8 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N2 C12 C11 110.49(10) . . ?
N2 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C8 C13 C14 108.58(11) . . ?
C8 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
C8 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C13 110.63(10) . . ?
N2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N1 B1 Cl1 109.29(10) . . ?
N1 B1 H1A 104.4(11) . . ?
Cl1 B1 H1A 108.5(11) . . ?
N1 B1 H1B 119.4(9) . . ?
Cl1 B1 H1B 100.1(10) . . ?
H1A B1 H1B 114.7(15) . . ?
N2 B2 Cl2 109.84(10) . . ?
N2 B2 H2C 107.7(10) . . ?
Cl2 B2 H2C 109.6(10) . . ?
N2 B2 H2D 109.1(11) . . ?
Cl2 B2 H2D 108.9(10) . . ?
H2C B2 H2D 111.7(15) . . ?

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 -51.00(15) . . . . ?
C4 C1 C2 C3 65.96(15) . . . . ?
C7 N1 C3 C2 65.96(15) . . . . ?
C5 N1 C3 C2 -50.90(15) . . . . ?
B1 N1 C3 C2 -176.29(12) . . . . ?
C1 C2 C3 N1 -12.87(16) . . . . ?
C6 C1 C4 C5 67.07(15) . . . . ?
C2 C1 C4 C5 -50.91(15) . . . . ?
C3 N1 C5 C4 66.54(14) . . . . ?
C7 N1 C5 C4 -51.04(14) . . . . ?
B1 N1 C5 C4 -168.35(12) . . . . ?
C1 C4 C5 N1 -13.28(16) . . . . ?
C2 C1 C6 C7 65.58(15) . . . . ?
C4 C1 C6 C7 -52.13(15) . . . . ?
C3 N1 C7 C6 -50.98(15) . . . . ?
C5 N1 C7 C6 66.37(14) . . . . ?
B1 N1 C7 C6 -172.33(12) . . . . ?
C1 C6 C7 N1 -12.51(17) . . . . ?
C11 C8 C9 C10 48.87(15) . . . . ?
C13 C8 C9 C10 -68.68(14) . . . . ?
C14 N2 C10 C9 48.26(14) . . . . ?
C12 N2 C10 C9 -69.06(13) . . . . ?
B2 N2 C10 C9 170.00(11) . . . . ?
C8 C9 C10 N2 17.06(16) . . . . ?
C9 C8 C11 C12 -67.78(15) . . . . ?
C13 C8 C11 C12 49.36(16) . . . . ?
C14 N2 C12 C11 -68.05(13) . . . . ?
C10 N2 C12 C11 49.54(14) . . . . ?
B2 N2 C12 C11 167.11(11) . . . . ?
C8 C11 C12 N2 15.90(16) . . . . ?
C11 C8 C13 C14 -67.46(15) . . . . ?
C9 C8 C13 C14 49.78(14) . . . . ?
C10 N2 C14 C13 -67.49(13) . . . . ?
C12 N2 C14 C13 49.33(13) . . . . ?
B2 N2 C14 C13 174.11(11) . . . . ?
C8 C13 C14 N2 15.47(15) . . . . ?
C3 N1 B1 Cl1 64.80(13) . . . . ?
C7 N1 B1 Cl1 -176.14(10) . . . . ?
C5 N1 B1 Cl1 -58.17(13) . . . . ?
C14 N2 B2 Cl2 -68.95(12) . . . . ?
C10 N2 B2 Cl2 171.59(9) . . . . ?
C12 N2 B2 Cl2 53.67(13) . . . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.069



