# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_[QH]PF6_RT
_database_code_depnum_ccdc_archive 'CCDC 2155977'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C7 H14 N O'
_chemical_formula_sum            'C7 H14 F6 N O P'
_chemical_formula_weight         273.16
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.8859(4)
_cell_length_b                   8.8859(4)
_cell_length_c                   53.846(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4251.6(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.0080
_cell_measurement_theta_min      3.7480
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_preparation       'anion exchange'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            10456
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.291
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  -9.00   0.75   50.00    --  -16.52 -57.00  90.00  100
  2  ω    -46.00  -7.00   0.75   50.00    --   17.61 -77.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0029265000
_diffrn_orient_matrix_UB_12      0.0088534000
_diffrn_orient_matrix_UB_13      -0.0130775000
_diffrn_orient_matrix_UB_21      0.0135453000
_diffrn_orient_matrix_UB_22      -0.0782326000
_diffrn_orient_matrix_UB_23      -0.0013573000
_diffrn_orient_matrix_UB_31      -0.0786291000
_diffrn_orient_matrix_UB_32      -0.0130897000
_diffrn_orient_matrix_UB_33      -0.0007111000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.560
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                2096
_reflns_number_total             4917
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.29(10)
_refine_ls_extinction_coef       0.00031(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+2.3649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
F10A \\sim F10B \\sim F11B \\sim F12A \\sim F12B \\sim F9A \\sim F9B \\sim
F11A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
F3B \\sim F3A \\sim F6B \\sim F6A \\sim F5B \\sim F5A \\sim F4A \\sim F4B:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 O2, H2, N2, H2C, C9, H9A, H9B, C8, H8A, H8B, C12, H12, C13, H13, C14, H14A,
 H14B, C11, H11A, H11B, C10, H10A, H10B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, H1, N1, H1A, C5, H5A, H5B, C3, H3A, H3B, C4, H4, C6, H6A, H6B, C1, H1B,
 H1C, C2, H2A, H2B, C7, H7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F12A, P2, F7, F8, F9A, F11A, F10A, F10B, F12B, F11B, F9B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3A, P1, F1, F2, F4A, F5A, F6A, F3B, F4B, F5B, F6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{F10B, F11B, F9B, F12B} sigma for 1-2: 0.02, 1-3: 0.04
as
{F4A, F5A, F3A, F6A}
5. Others
 Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F3A)=Sof(F6A)=FVAR(1)
 Sof(F10B)=Sof(F12B)=Sof(F11B)=Sof(F9B)=1-FVAR(2)
 Sof(F9A)=Sof(F11A)=Sof(F10A)=Sof(F12A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 N2(H2C), N1(H1A), C4(H4), C12(H12), C13(H13), C7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C8(H8A,H8B), C3(H3A,H3B), C6(H6A,H6B), C1(H1B,H1C),
 C2(H2A,H2B), C14(H14A,H14B), C11(H11A,H11B), C10(H10A,H10B)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.4866(2) -0.0043(2) 0.62346(4) 0.0505(5) Uani 1 1 d . U . . .
P2 P 0.9992(2) 0.5065(2) 0.50177(4) 0.0544(5) Uani 1 1 d . U . . .
F1 F 0.4662(5) 0.0043(6) 0.59396(8) 0.0979(17) Uani 1 1 d . U . . .
F7 F 0.9827(6) 0.5113(7) 0.53077(9) 0.122(2) Uani 1 1 d . U . . .
F8 F 1.0121(5) 0.5010(5) 0.47272(9) 0.0964(18) Uani 1 1 d . U . . .
F2 F 0.5023(5) -0.0114(5) 0.65248(8) 0.0854(16) Uani 1 1 d . U . . .
O1 O 0.1830(5) 0.1605(5) 0.58088(11) 0.0739(16) Uani 1 1 d . U . . .
H1 H 0.252707 0.112005 0.586834 0.111 Uiso 1 1 calc GR U . . .
O2 O 0.6799(5) 0.3413(5) 0.54102(9) 0.0637(14) Uani 1 1 d . U . . .
H2 H 0.745669 0.383317 0.532900 0.095 Uiso 1 1 calc GR U . . .
N2 N 0.3678(6) 0.4202(6) 0.57409(10) 0.0496(14) Uani 1 1 d . U . . .
H2C H 0.293445 0.358661 0.582879 0.059 Uiso 1 1 calc R U . . .
N1 N -0.1415(6) 0.0781(6) 0.55148(10) 0.0476(14) Uani 1 1 d . U . . .
H1A H -0.216340 0.138365 0.542561 0.057 Uiso 1 1 calc R U . . .
C5 C -0.0211(10) 0.0342(10) 0.53408(14) 0.088(3) Uani 1 1 d . U . . .
H5A H 0.031356 0.123080 0.528195 0.106 Uiso 1 1 calc R U . . .
H5B H -0.064063 -0.017126 0.519849 0.106 Uiso 1 1 calc R U . . .
C9 C 0.4195(7) 0.3389(8) 0.55190(13) 0.060(2) Uani 1 1 d . U . . .
H9A H 0.336397 0.326709 0.540381 0.072 Uiso 1 1 calc R U . . .
H9B H 0.454891 0.239601 0.556585 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2968(8) 0.5663(8) 0.56666(13) 0.066(2) Uani 1 1 d . U . . .
H8A H 0.204799 0.547306 0.557480 0.079 Uiso 1 1 calc R U . . .
H8B H 0.271682 0.624401 0.581338 0.079 Uiso 1 1 calc R U . . .
C3 C -0.0771(8) 0.1699(8) 0.57200(14) 0.072(2) Uani 1 1 d . U . . .
H3A H -0.155205 0.194222 0.583926 0.086 Uiso 1 1 calc R U . . .
H3B H -0.037038 0.263256 0.565421 0.086 Uiso 1 1 calc R U . . .
C4 C 0.0465(7) 0.0820(8) 0.58457(12) 0.0506(17) Uani 1 1 d . U . . .
H4 H 0.025472 0.077277 0.602419 0.061 Uiso 1 1 calc R U . . .
C6 C 0.0879(9) -0.0689(9) 0.54735(16) 0.082(2) Uani 1 1 d . U . . .
H6A H 0.081501 -0.169404 0.540386 0.099 Uiso 1 1 calc R U . . .
H6B H 0.189892 -0.032616 0.545111 0.099 Uiso 1 1 calc R U . . .
C1 C -0.2148(9) -0.0581(9) 0.56137(15) 0.083(3) Uani 1 1 d . U . . .
H1B H -0.249224 -0.121056 0.547798 0.100 Uiso 1 1 calc R U . . .
H1C H -0.301347 -0.030199 0.571343 0.100 Uiso 1 1 calc R U . . .
C12 C 0.5451(7) 0.4252(7) 0.53951(12) 0.0487(16) Uani 1 1 d . U . . .
H12 H 0.519512 0.439184 0.521962 0.058 Uiso 1 1 calc R U . . .
C2 C -0.1035(8) -0.1425(9) 0.57695(16) 0.084(3) Uani 1 1 d . U . . .
H2A H -0.100265 -0.246875 0.571702 0.101 Uiso 1 1 calc R U . . .
H2B H -0.134790 -0.139861 0.594208 0.101 Uiso 1 1 calc R U . . .
C13 C 0.5586(7) 0.5760(7) 0.55140(13) 0.0520(17) Uani 1 1 d . U . . .
H13 H 0.633004 0.637496 0.542586 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0506(7) -0.0738(8) 0.57450(14) 0.0591(19) Uani 1 1 d . U . . .
H7 H 0.124949 -0.134389 0.583471 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6051(8) 0.5550(9) 0.57829(13) 0.067(2) Uani 1 1 d . U . . .
H14A H 0.706078 0.513713 0.579050 0.081 Uiso 1 1 calc R U . . .
H14B H 0.605229 0.651390 0.586734 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4048(8) 0.6522(8) 0.55086(14) 0.070(2) Uani 1 1 d . U . . .
H11A H 0.413531 0.754479 0.556973 0.084 Uiso 1 1 calc R U . . .
H11B H 0.367862 0.656134 0.533919 0.084 Uiso 1 1 calc R U . . .
C10 C 0.4971(8) 0.4501(9) 0.59083(12) 0.073(2) Uani 1 1 d . U . . .
H10A H 0.547448 0.356358 0.594836 0.088 Uiso 1 1 calc R U . . .
H10B H 0.461456 0.494811 0.606182 0.088 Uiso 1 1 calc R U . . .
F4A F 0.593(4) -0.142(3) 0.6213(11) 0.087(7) Uani 0.44(5) 1 d D U P A 1
F5A F 0.348(4) -0.114(4) 0.6266(5) 0.126(8) Uani 0.44(5) 1 d D U P A 1
F3A F 0.622(4) 0.104(3) 0.6218(8) 0.095(7) Uani 0.44(5) 1 d D U P A 1
F6A F 0.375(4) 0.135(4) 0.6264(7) 0.097(8) Uani 0.44(5) 1 d D U P A 1
F3B F 0.655(2) 0.049(4) 0.6207(6) 0.111(7) Uani 0.56(5) 1 d . U P A 2
F4B F 0.537(4) -0.171(3) 0.6209(9) 0.102(7) Uani 0.56(5) 1 d . U P A 2
F5B F 0.3157(17) -0.054(3) 0.6246(3) 0.074(5) Uani 0.56(5) 1 d . U P A 2
F6B F 0.430(3) 0.162(2) 0.6250(6) 0.100(6) Uani 0.56(5) 1 d . U P A 2
F9A F 1.074(6) 0.352(4) 0.5046(8) 0.139(11) Uani 0.201(14) 1 d . U P B 3
F11A F 0.935(6) 0.663(4) 0.5065(8) 0.139(12) Uani 0.201(14) 1 d . U P B 3
F10A F 0.847(3) 0.440(6) 0.4988(4) 0.087(11) Uani 0.201(14) 1 d . U P B 3
F12A F 1.160(4) 0.579(5) 0.5073(5) 0.095(11) Uani 0.201(14) 1 d . U P B 3
F10B F 0.8364(9) 0.5762(14) 0.49888(16) 0.110(3) Uani 0.799(14) 1 d D U P B 4
F12B F 1.1566(8) 0.4330(14) 0.50357(15) 0.113(4) Uani 0.799(14) 1 d D U P B 4
F11B F 1.0700(14) 0.6667(9) 0.50027(18) 0.113(4) Uani 0.799(14) 1 d D U P B 4
F9B F 0.9209(14) 0.3460(9) 0.50239(17) 0.107(3) Uani 0.799(14) 1 d D U P B 4


_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
P1 F1 1.601(5) . ?
P1 F2 1.570(5) . ?
P1 F4A 1.55(3) . ?
P1 F5A 1.58(2) . ?
P1 F3A 1.54(2) . ?
P1 F6A 1.59(2) . ?
P1 F3B 1.572(19) . ?
P1 F4B 1.56(2) . ?
P1 F5B 1.583(15) . ?
P1 F6B 1.56(2) . ?
P2 F7 1.569(5) . ?
P2 F8 1.569(5) . ?
P2 F9A 1.53(3) . ?
P2 F11A 1.53(3) . ?
P2 F10A 1.49(2) . ?
P2 F12A 1.59(2) . ?
P2 F10B 1.582(7) . ?
P2 F12B 1.546(7) . ?
P2 F11B 1.559(7) . ?
P2 F9B 1.587(7) . ?
O1 H1 0.8200 . ?
O1 C4 1.413(7) . ?
O2 H2 0.8200 . ?
O2 C12 1.413(6) . ?
N2 H2C 0.9800 . ?
N2 C9 1.470(7) . ?
N2 C8 1.498(8) . ?
N2 C10 1.484(8) . ?
N1 H1A 0.9800 . ?
N1 C5 1.475(8) . ?
N1 C3 1.487(7) . ?
N1 C1 1.474(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.513(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C12 1.510(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.492(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.509(8) . ?
C4 H4 0.9800 . ?
C4 C7 1.487(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.499(9) . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C2 1.498(10) . ?
C12 H12 0.9800 . ?
C12 C13 1.490(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C7 1.505(9) . ?
C13 H13 0.9800 . ?
C13 C14 1.517(9) . ?
C13 C11 1.526(8) . ?
C7 H7 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C10 1.499(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
F2 P1 F1 178.5(3) . . ?
F2 P1 F5A 86.5(10) . . ?
F2 P1 F6A 89.2(14) . . ?
F2 P1 F3B 91.3(12) . . ?
F2 P1 F5B 92.1(6) . . ?
F4A P1 F1 92(2) . . ?
F4A P1 F2 89(2) . . ?
F4A P1 F5A 89.7(13) . . ?
F4A P1 F6A 178(2) . . ?
F5A P1 F1 92.7(10) . . ?
F5A P1 F6A 89.1(11) . . ?
F3A P1 F1 90.1(17) . . ?
F3A P1 F2 90.7(17) . . ?
F3A P1 F4A 90.9(12) . . ?
F3A P1 F5A 177(2) . . ?
F3A P1 F6A 90.2(12) . . ?
F6A P1 F1 89.5(14) . . ?
F3B P1 F1 89.9(12) . . ?
F3B P1 F5B 176.5(13) . . ?
F4B P1 F1 89.5(17) . . ?
F4B P1 F2 91.4(18) . . ?
F4B P1 F3B 90.2(10) . . ?
F4B P1 F5B 90.8(10) . . ?
F4B P1 F6B 177(2) . . ?
F5B P1 F1 86.7(6) . . ?
F6B P1 F1 88.5(13) . . ?
F6B P1 F2 90.7(13) . . ?
F6B P1 F3B 91.4(11) . . ?
F6B P1 F5B 87.5(9) . . ?
F7 P2 F8 178.8(3) . . ?
F7 P2 F12A 83.5(11) . . ?
F7 P2 F10B 90.1(4) . . ?
F7 P2 F9B 87.8(4) . . ?
F8 P2 F12A 97.7(11) . . ?
F8 P2 F10B 88.9(4) . . ?
F8 P2 F9B 91.4(4) . . ?
F9A P2 F7 88.0(17) . . ?
F9A P2 F8 92.3(17) . . ?
F9A P2 F12A 87.4(19) . . ?
F11A P2 F7 76.9(16) . . ?
F11A P2 F8 102.9(17) . . ?
F11A P2 F9A 164(2) . . ?
F11A P2 F12A 86.5(19) . . ?
F10A P2 F7 91.8(9) . . ?
F10A P2 F8 87.0(9) . . ?
F10A P2 F9A 93(2) . . ?
F10A P2 F11A 92(2) . . ?
F10A P2 F12A 175.3(14) . . ?
F10B P2 F9B 87.3(4) . . ?
F12B P2 F7 91.9(4) . . ?
F12B P2 F8 89.0(4) . . ?
F12B P2 F10B 177.2(5) . . ?
F12B P2 F11B 91.4(4) . . ?
F12B P2 F9B 90.9(5) . . ?
F11B P2 F7 93.7(4) . . ?
F11B P2 F8 87.0(4) . . ?
F11B P2 F10B 90.4(5) . . ?
F11B P2 F9B 177.2(6) . . ?
C4 O1 H1 109.5 . . ?
C12 O2 H2 109.5 . . ?
C9 N2 H2C 109.2 . . ?
C9 N2 C8 109.9(6) . . ?
C9 N2 C10 109.9(5) . . ?
C8 N2 H2C 109.2 . . ?
C10 N2 H2C 109.2 . . ?
C10 N2 C8 109.5(6) . . ?
C5 N1 H1A 109.0 . . ?
C5 N1 C3 109.8(6) . . ?
C3 N1 H1A 109.0 . . ?
C1 N1 H1A 109.0 . . ?
C1 N1 C5 109.5(6) . . ?
C1 N1 C3 110.6(6) . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C6 108.9(6) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
N2 C9 C12 109.9(5) . . ?
H9A C9 H9B 108.2 . . ?
C12 C9 H9A 109.7 . . ?
C12 C9 H9B 109.7 . . ?
N2 C8 H8A 109.9 . . ?
N2 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C11 C8 N2 108.9(5) . . ?
C11 C8 H8A 109.9 . . ?
C11 C8 H8B 109.9 . . ?
N1 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
N1 C3 C4 109.2(6) . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
O1 C4 C3 107.8(6) . . ?
O1 C4 H4 108.8 . . ?
O1 C4 C7 112.8(6) . . ?
C3 C4 H4 108.8 . . ?
C7 C4 C3 109.6(5) . . ?
C7 C4 H4 108.8 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.7(6) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 H1C 109.9 . . ?
N1 C1 C2 108.8(6) . . ?
H1B C1 H1C 108.3 . . ?
C2 C1 H1B 109.9 . . ?
C2 C1 H1C 109.9 . . ?
O2 C12 C9 109.5(6) . . ?
O2 C12 H12 108.6 . . ?
O2 C12 C13 112.4(6) . . ?
C9 C12 H12 108.6 . . ?
C13 C12 C9 109.1(5) . . ?
C13 C12 H12 108.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C1 C2 C7 110.4(6) . . ?
H2A C2 H2B 108.1 . . ?
C7 C2 H2A 109.6 . . ?
C7 C2 H2B 109.6 . . ?
C12 C13 H13 110.3 . . ?
C12 C13 C14 108.7(6) . . ?
C12 C13 C11 108.6(6) . . ?
C14 C13 H13 110.3 . . ?
C14 C13 C11 108.5(6) . . ?
C11 C13 H13 110.3 . . ?
C4 C7 C6 109.5(6) . . ?
C4 C7 C2 108.9(6) . . ?
C4 C7 H7 110.3 . . ?
C6 C7 C2 107.4(7) . . ?
C6 C7 H7 110.3 . . ?
C2 C7 H7 110.3 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C10 C14 C13 109.4(5) . . ?
C10 C14 H14A 109.8 . . ?
C10 C14 H14B 109.8 . . ?
C8 C11 C13 109.8(6) . . ?
C8 C11 H11A 109.7 . . ?
C8 C11 H11B 109.7 . . ?
C13 C11 H11A 109.7 . . ?
C13 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N2 C10 C14 109.5(5) . . ?
N2 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C14 C10 H10A 109.8 . . ?
C14 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?

_olex2_exptl_crystal_mounting_method 'fomblin oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.079
_oxdiff_exptl_absorpt_empirical_full_min 0.959
# start Validation Reply Form
_vrf_PLAT340_QHPF6_RT            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01008 Ang.  
RESPONSE: is likely related to the disorder which causes
a decrease in the number of reflections needed to achieve more resolution.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_[QH]BF4_LT
_database_code_depnum_ccdc_archive 'CCDC 2155976'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_audit_creation_date             2022-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        '[QH]BF4'
_chemical_formula_moiety         'B F4, C7 H14 N O'
_chemical_formula_sum            'C7 H14 B F4 N O'
_chemical_formula_weight         215.00
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   8.0330(8)
_cell_length_b                   9.7577(15)
_cell_length_c                   12.6772(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     993.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    688
_cell_measurement_temperature    200
_cell_measurement_theta_max      21.9650
_cell_measurement_theta_min      3.8270
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             448
_exptl_crystal_preparation       solution
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2011
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.447
_reflns_Friedel_fraction_full    0.610
_reflns_Friedel_fraction_max     0.609
_reflns_number_gt                956
_reflns_number_total             1408
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysalisPro (Rigaku-Oxford Diffraction)'
_computing_data_collection       'CrysAlisPro (Rigaku-Oxford Diffraction)'
_computing_data_reduction        'CrysalisPro (Rigaku-Oxford Diffraction)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 213 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.6(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2387(10) 0.9432(11) 0.5041(6) 0.045(2) Uani 1 1 d . . . . .
F1 F 0.1593(5) 0.8350(5) 0.5534(5) 0.0789(16) Uani 1 1 d . . . . .
F2 F 0.1432(6) 1.0596(5) 0.5162(3) 0.0644(14) Uani 1 1 d . . . . .
F3 F 0.2543(5) 0.9140(6) 0.3971(3) 0.0677(17) Uani 1 1 d . . . . .
F4 F 0.3933(4) 0.9594(6) 0.5491(3) 0.0707(16) Uani 1 1 d . . . . .
C1 C 0.4515(7) 0.4498(8) 0.7132(5) 0.0399(17) Uani 1 1 d . . . . .
H1A H 0.533129 0.403626 0.666710 0.048 Uiso 1 1 calc R U . . .
H1B H 0.513968 0.502173 0.767104 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3461(8) 0.5468(7) 0.6487(5) 0.0333(16) Uani 1 1 d . . . . .
H2 H 0.380749 0.541545 0.573044 0.040 Uiso 1 1 calc R U . . .
C3 C 0.1629(9) 0.5053(8) 0.6585(6) 0.0433(19) Uani 1 1 d . . . . .
H3 H 0.090710 0.568067 0.616167 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1500(11) 0.3580(8) 0.6173(7) 0.067(3) Uani 1 1 d . . . . .
H4A H 0.032416 0.327684 0.619292 0.081 Uiso 1 1 calc R U . . .
H4B H 0.188535 0.354303 0.543185 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2555(10) 0.2631(8) 0.6846(6) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.183623 0.193482 0.718508 0.062 Uiso 1 1 calc R U . . .
H5B H 0.337374 0.214854 0.639507 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1110(9) 0.5065(10) 0.7738(7) 0.069(3) Uani 1 1 d . . . . .
H6A H 0.118573 0.601026 0.801697 0.082 Uiso 1 1 calc R U . . .
H6B H -0.006106 0.475961 0.779913 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2218(9) 0.4127(9) 0.8382(6) 0.054(2) Uani 1 1 d . . . . .
H7A H 0.281821 0.466612 0.892329 0.065 Uiso 1 1 calc R U . . .
H7B H 0.153080 0.343033 0.874633 0.065 Uiso 1 1 calc R U . . .
N1 N 0.3442(6) 0.3435(6) 0.7668(4) 0.0333(13) Uani 1 1 d . . . . .
H1 H 0.416(10) 0.289(10) 0.816(7) 0.08(3) Uiso 1 1 d . . . . .
O1 O 0.3737(5) 0.6828(5) 0.6872(4) 0.0511(15) Uani 1 1 d . . . . .
H1C H 0.302835 0.736022 0.660889 0.077 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
B1 F1 1.382(10) . ?
B1 F2 1.379(11) . ?
B1 F3 1.392(9) . ?
B1 F4 1.376(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(9) . ?
C1 N1 1.509(8) . ?
C2 H2 1.0000 . ?
C2 C3 1.531(8) . ?
C2 O1 1.431(8) . ?
C3 H3 1.0000 . ?
C3 C4 1.533(11) . ?
C3 C6 1.520(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.518(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 N1 1.487(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.515(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N1 1.498(9) . ?
N1 H1 1.00(9) . ?
O1 H1C 0.8400 . ?

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
F1 B1 F3 109.0(8) . . ?
F2 B1 F1 108.8(6) . . ?
F2 B1 F3 109.1(7) . . ?
F4 B1 F1 108.5(7) . . ?
F4 B1 F2 111.2(8) . . ?
F4 B1 F3 110.3(6) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(5) . . ?
C1 C2 H2 109.4 . . ?
C1 C2 C3 109.2(6) . . ?
C3 C2 H2 109.4 . . ?
O1 C2 C1 108.1(5) . . ?
O1 C2 H2 109.4 . . ?
O1 C2 C3 111.5(6) . . ?
C2 C3 H3 110.6 . . ?
C2 C3 C4 106.6(6) . . ?
C4 C3 H3 110.6 . . ?
C6 C3 C2 109.9(6) . . ?
C6 C3 H3 110.6 . . ?
C6 C3 C4 108.4(7) . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 110.0(6) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N1 C5 C4 109.9(7) . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C3 110.6(6) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N1 C7 C6 109.4(6) . . ?
N1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
C1 N1 H1 108(5) . . ?
C5 N1 C1 108.7(5) . . ?
C5 N1 C7 110.3(5) . . ?
C5 N1 H1 116(5) . . ?
C7 N1 C1 109.7(6) . . ?
C7 N1 H1 104(5) . . ?
C2 O1 H1C 109.5 . . ?

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
C1 C2 C3 C4 -59.5(8) . . . . ?
C1 C2 C3 C6 57.8(8) . . . . ?
C2 C1 N1 C5 60.9(7) . . . . ?
C2 C1 N1 C7 -59.8(7) . . . . ?
C2 C3 C4 C5 61.6(8) . . . . ?
C2 C3 C6 C7 -56.9(9) . . . . ?
C3 C4 C5 N1 -2.4(10) . . . . ?
C3 C6 C7 N1 -2.2(9) . . . . ?
C4 C3 C6 C7 59.2(8) . . . . ?
C4 C5 N1 C1 -58.8(7) . . . . ?
C4 C5 N1 C7 61.6(8) . . . . ?
C6 C3 C4 C5 -56.6(9) . . . . ?
C6 C7 N1 C1 60.7(7) . . . . ?
C6 C7 N1 C5 -59.0(8) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
N1 C1 C2 O1 121.3(6) . . . . ?
O1 C2 C3 C4 -178.8(5) . . . . ?
O1 C2 C3 C6 -61.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QHBF4_LT            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.944 Why?  
RESPONSE:  Crystals diffracted extremely weakly. Multiple attempts were
made to grow better diffracting crystals and  Data were collected several times
with radiation sources of Mo.
All results were consistent with the model in this report,
however, all yielded serious problems due to weak diffraction.
Thus, low completeness was obtained.
;
_vrf_PLAT340_QHBF4_LT            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.011 Ang.  
RESPONSE: This is the same as above due to the low number of reflections collected; thus,
low bond precision was obtained. However, this structure is reported to support the
formation of an ordered structure, which can be effectively assessed based
on the available data.

;
# end Validation Reply Form
####################################################################### 
# 
# 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_[QH]BPh4_LT
_database_code_depnum_ccdc_archive 'CCDC 2155975'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H14 N O, C24 H20 B'
_chemical_formula_sum            'C31 H34 B N O'
_chemical_formula_weight         447.40
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2152(4)
_cell_length_b                   12.9850(5)
_cell_length_c                   18.0958(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2400.31(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.7820
_cell_measurement_theta_min      3.9670
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.73187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.1628
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7729
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.349
_diffrn_reflns_theta_min         3.393
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Xcalibur S Oxford-Rigaku'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_full    0.874
_reflns_Friedel_fraction_max     0.643
_reflns_number_gt                3534
_reflns_number_total             5031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       CryAlisPro
_computing_data_collection       CryAlisPro
_computing_data_reduction        CryAlisPro
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Flack x determined using 928 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_extinction_coef       1.05(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid body (RIGU) restrains
 C16, C31, H31, C30, C26, H30, C29, C27, B1, C28, H29, H27, C14, C8, C20, H28,
 C15, C19, C9, C13, C21, C25, H15, H19, C18, H9, C10, C12, H13, H21, C22, H25,
 C24, H16, C17, H18, C11, H10, H12, C23, H22, H24, H17, H11, H23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, O1, H1, C3, C7, H3, C1, N1, H7A, H7B, C4, H1B, H1A, C6, C5, H4A, H4B, H2A,
  H2B, H6A, H6B, H5A, H5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 N1(H1A), C3(H3), C1(H1B)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C7(H7A,H7B), C4(H4A,H4B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C30(H30), C23(H23), C27(H27), C9(H9), C15(H15), C28(H28), C21(H21),
 C29(H29), C12(H12), C13(H13), C19(H19), C11(H11), C10(H10), C22(H22), C25(H25),
  C16(H16), C17(H17), C24(H24), C18(H18)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.8806(4) -0.5919(3) -0.4209(2) 0.0326(10) Uani 1 1 d . U . . .
H1 H -0.821388 -0.573571 -0.391485 0.049 Uiso 1 1 calc GR U . . .
C31 C -0.6154(5) -0.3668(3) -0.6876(3) 0.0167(11) Uani 1 1 d . U . . .
H31 H -0.534960 -0.386827 -0.709712 0.020 Uiso 1 1 calc R U . . .
N1 N -1.1770(3) -0.4999(3) -0.4550(2) 0.0187(8) Uani 1 1 d . U . . .
H1A H -1.236417 -0.504978 -0.498745 0.022 Uiso 1 1 calc R U . . .
C6 C -1.0800(5) -0.4140(4) -0.4678(3) 0.0248(13) Uani 1 1 d . U . . .
H6A H -1.126408 -0.350225 -0.482430 0.030 Uiso 1 1 calc R U . . .
H6B H -1.018492 -0.432990 -0.507789 0.030 Uiso 1 1 calc R U . . .
C14 C -0.4115(4) -0.5046(4) -0.6003(2) 0.0166(9) Uani 1 1 d . U . . .
C8 C -0.5776(4) -0.5013(4) -0.4890(3) 0.0155(9) Uani 1 1 d . U . . .
C5 C -1.2582(5) -0.4771(4) -0.3869(3) 0.0243(13) Uani 1 1 d . U . . .
H5A H -1.332053 -0.526201 -0.383538 0.029 Uiso 1 1 calc R U . . .
H5B H -1.294452 -0.406497 -0.389912 0.029 Uiso 1 1 calc R U . . .
C30 C -0.6968(5) -0.2987(4) -0.7259(3) 0.0209(12) Uani 1 1 d . U . . .
H30 H -0.671567 -0.273474 -0.773078 0.025 Uiso 1 1 calc R U . . .
C23 C -0.8089(6) -0.7443(4) -0.6917(3) 0.0201(12) Uani 1 1 d . U . . .
H23 H -0.864049 -0.791505 -0.717009 0.024 Uiso 1 1 calc R U . . .
C27 C -0.7672(5) -0.3726(4) -0.5883(3) 0.0186(12) Uani 1 1 d . U . . .
H27 H -0.793348 -0.397022 -0.541020 0.022 Uiso 1 1 calc R U . . .
C26 C -0.6476(5) -0.4068(4) -0.6179(3) 0.0154(11) Uani 1 1 d . U . . .
C9 C -0.5758(5) -0.5911(3) -0.4465(3) 0.0153(11) Uani 1 1 d . U . . .
H9 H -0.566866 -0.655324 -0.471149 0.018 Uiso 1 1 calc R U . . .
C15 C -0.3376(5) -0.4154(4) -0.6138(3) 0.0181(11) Uani 1 1 d . U . . .
H15 H -0.379663 -0.350541 -0.608599 0.022 Uiso 1 1 calc R U . . .
C28 C -0.8482(5) -0.3046(4) -0.6254(3) 0.0193(12) Uani 1 1 d . U . . .
H28 H -0.927774 -0.282776 -0.603171 0.023 Uiso 1 1 calc R U . . .
C21 C -0.6100(5) -0.6469(4) -0.6833(3) 0.0183(11) Uani 1 1 d . U . . .
H21 H -0.527467 -0.629466 -0.704022 0.022 Uiso 1 1 calc R U . . .
C20 C -0.6457(5) -0.6016(4) -0.6161(3) 0.0155(11) Uani 1 1 d . U . . .
C29 C -0.8144(6) -0.2680(4) -0.6949(3) 0.0207(12) Uani 1 1 d . U . . .
H29 H -0.871028 -0.222600 -0.720754 0.025 Uiso 1 1 calc R U . . .
C7 C -1.1078(5) -0.6006(4) -0.4448(3) 0.0211(12) Uani 1 1 d . U . . .
H7A H -1.065613 -0.621493 -0.491762 0.025 Uiso 1 1 calc R U . . .
H7B H -1.171550 -0.654624 -0.430754 0.025 Uiso 1 1 calc R U . . .
C12 C -0.5989(5) -0.4084(4) -0.3716(3) 0.0197(12) Uani 1 1 d . U . . .
H12 H -0.605951 -0.344388 -0.346429 0.024 Uiso 1 1 calc R U . . .
C13 C -0.5871(5) -0.4094(4) -0.4477(3) 0.0179(11) Uani 1 1 d . U . . .
H13 H -0.585413 -0.345517 -0.473314 0.021 Uiso 1 1 calc R U . . .
C3 C -1.0040(5) -0.5891(4) -0.3841(3) 0.0200(11) Uani 1 1 d . U . . .
H3 H -1.010528 -0.647682 -0.348487 0.024 Uiso 1 1 calc R U . . .
C19 C -0.3402(5) -0.5972(4) -0.6053(3) 0.0192(11) Uani 1 1 d . U . . .
H19 H -0.383561 -0.660244 -0.594942 0.023 Uiso 1 1 calc R U . . .
C4 C -1.1711(5) -0.4870(4) -0.3189(3) 0.0199(11) Uani 1 1 d . U . . .
H4A H -1.191311 -0.551714 -0.292342 0.024 Uiso 1 1 calc R U . . .
H4B H -1.186972 -0.428570 -0.284881 0.024 Uiso 1 1 calc R U . . .
C11 C -0.6005(4) -0.4986(4) -0.3316(3) 0.0195(9) Uani 1 1 d . U . . .
H11 H -0.610976 -0.497759 -0.279448 0.023 Uiso 1 1 calc R U . . .
C10 C -0.5864(5) -0.5911(4) -0.3699(3) 0.0185(11) Uani 1 1 d . U . . .
H10 H -0.584082 -0.654343 -0.343493 0.022 Uiso 1 1 calc R U . . .
C22 C -0.6892(6) -0.7163(4) -0.7213(3) 0.0211(12) Uani 1 1 d . U . . .
H22 H -0.661266 -0.744106 -0.767193 0.025 Uiso 1 1 calc R U . . .
C1 C -1.0277(5) -0.4872(4) -0.3439(3) 0.0201(11) Uani 1 1 d . U . . .
H1B H -0.968655 -0.481971 -0.299932 0.024 Uiso 1 1 calc R U . . .
C25 C -0.7675(5) -0.6333(4) -0.5876(3) 0.0176(11) Uani 1 1 d . U . . .
H25 H -0.795983 -0.606339 -0.541499 0.021 Uiso 1 1 calc R U . . .
C16 C -0.2074(6) -0.4166(4) -0.6341(3) 0.0234(12) Uani 1 1 d . U . . .
H16 H -0.162815 -0.353908 -0.644001 0.028 Uiso 1 1 calc R U . . .
C17 C -0.1416(5) -0.5102(4) -0.6400(3) 0.0247(11) Uani 1 1 d . U . . .
H17 H -0.052128 -0.512103 -0.654328 0.030 Uiso 1 1 calc R U . . .
C24 C -0.8471(5) -0.7028(4) -0.6247(3) 0.0202(12) Uani 1 1 d . U . . .
H24 H -0.928898 -0.722022 -0.603894 0.024 Uiso 1 1 calc R U . . .
C18 C -0.2081(5) -0.5996(4) -0.6249(3) 0.0222(12) Uani 1 1 d . U . . .
H18 H -0.163785 -0.663742 -0.627796 0.027 Uiso 1 1 calc R U . . .
C2 C -1.0048(6) -0.3965(4) -0.3952(3) 0.0252(13) Uani 1 1 d . U . . .
H2A H -0.910105 -0.389425 -0.405609 0.030 Uiso 1 1 calc R U . . .
H2B H -1.035393 -0.332222 -0.371348 0.030 Uiso 1 1 calc R U . . .
B1 B -0.5678(5) -0.5031(5) -0.5796(3) 0.0176(10) Uani 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
O1 H1 0.8400 . ?
O1 C3 1.426(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.398(7) . ?
C31 C26 1.404(7) . ?
N1 H1A 1.0000 . ?
N1 C6 1.510(6) . ?
N1 C5 1.514(6) . ?
N1 C7 1.498(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C2 1.538(8) . ?
C14 C15 1.404(7) . ?
C14 C19 1.408(7) . ?
C14 B1 1.640(6) . ?
C8 C9 1.397(7) . ?
C8 C13 1.412(7) . ?
C8 B1 1.641(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.524(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.384(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(8) . ?
C23 C24 1.382(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.406(7) . ?
C27 C28 1.385(7) . ?
C26 B1 1.647(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.398(7) . ?
C21 C22 1.392(7) . ?
C20 C25 1.409(7) . ?
C20 B1 1.645(7) . ?
C29 H29 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C3 1.535(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(7) . ?
C12 C11 1.376(7) . ?
C13 H13 0.9500 . ?
C3 H3 1.0000 . ?
C3 C1 1.530(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.395(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C1 1.533(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(7) . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C1 H1B 1.0000 . ?
C1 C2 1.518(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(7) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 H1 109.5 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C26 122.7(5) . . ?
C26 C31 H31 118.7 . . ?
C6 N1 H1A 109.0 . . ?
C6 N1 C5 109.9(4) . . ?
C5 N1 H1A 109.0 . . ?
C7 N1 H1A 109.0 . . ?
C7 N1 C6 110.7(3) . . ?
C7 N1 C5 109.3(4) . . ?
N1 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
N1 C6 C2 107.8(4) . . ?
H6A C6 H6B 108.5 . . ?
C2 C6 H6A 110.1 . . ?
C2 C6 H6B 110.1 . . ?
C15 C14 C19 114.5(4) . . ?
C15 C14 B1 123.6(4) . . ?
C19 C14 B1 121.9(4) . . ?
C9 C8 C13 114.5(4) . . ?
C9 C8 B1 122.5(5) . . ?
C13 C8 B1 123.0(5) . . ?
N1 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
N1 C5 C4 108.7(4) . . ?
H5A C5 H5B 108.3 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
C31 C30 H30 120.1 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 119.1(5) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C28 C27 C26 122.4(5) . . ?
C31 C26 C27 115.5(5) . . ?
C31 C26 B1 122.9(4) . . ?
C27 C26 B1 120.6(4) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(4) . . ?
C10 C9 H9 118.4 . . ?
C14 C15 H15 118.1 . . ?
C16 C15 C14 123.7(5) . . ?
C16 C15 H15 118.1 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C20 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C22 C21 C20 123.3(5) . . ?
C21 C20 C25 115.2(5) . . ?
C21 C20 B1 123.4(4) . . ?
C25 C20 B1 120.4(4) . . ?
C30 C29 C28 119.1(5) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
N1 C7 C3 109.2(4) . . ?
H7A C7 H7B 108.3 . . ?
C3 C7 H7A 109.8 . . ?
C3 C7 H7B 109.8 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(5) . . ?
C8 C13 H13 118.6 . . ?
C12 C13 C8 122.8(5) . . ?
C12 C13 H13 118.6 . . ?
O1 C3 C7 105.9(4) . . ?
O1 C3 H3 109.9 . . ?
O1 C3 C1 112.6(4) . . ?
C7 C3 H3 109.9 . . ?
C1 C3 C7 108.4(4) . . ?
C1 C3 H3 109.9 . . ?
C14 C19 H19 118.8 . . ?
C18 C19 C14 122.4(5) . . ?
C18 C19 H19 118.8 . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C5 C4 C1 108.7(4) . . ?
H4A C4 H4B 108.3 . . ?
C1 C4 H4A 110.0 . . ?
C1 C4 H4B 110.0 . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.1(4) . . ?
C10 C11 H11 120.9 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C3 C1 C4 107.0(4) . . ?
C3 C1 H1B 110.0 . . ?
C4 C1 H1B 110.0 . . ?
C2 C1 C3 110.8(4) . . ?
C2 C1 C4 109.0(4) . . ?
C2 C1 H1B 110.0 . . ?
C20 C25 H25 119.0 . . ?
C24 C25 C20 122.0(5) . . ?
C24 C25 H25 119.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.6 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.6 . . ?
C6 C2 H2A 109.8 . . ?
C6 C2 H2B 109.8 . . ?
C1 C2 C6 109.3(4) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C14 B1 C8 106.7(4) . . ?
C14 B1 C26 113.2(4) . . ?
C14 B1 C20 111.7(4) . . ?
C8 B1 C26 112.3(4) . . ?
C8 B1 C20 112.5(4) . . ?
C20 B1 C26 100.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT420_QHBPh4_LT           
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: there are no suitable acceptors around this H atom.
Additionally, the cation (H-bond donor/acceptor) is trapped within a cavity and
isolated
;
# end Validation Reply Form

####################################################################### 
# 
# 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_rqoh_bph4_rt2_r2
_database_code_depnum_ccdc_archive 'CCDC 2155974'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H14 N O, C24 H20 B'
_chemical_formula_sum            'C31 H34 B N O'
_chemical_formula_weight         447.40
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0708(5)
_cell_length_b                   13.3124(7)
_cell_length_c                   18.4685(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2476.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    300
_cell_measurement_theta_max      25.8840
_cell_measurement_theta_min      4.0310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_preparation       'anion exchanmge'
_exptl_crystal_recrystallization_method 'slow evaporation of a DMF solution'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6434
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.646
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -55.00   1.00    5.00    --  -16.67-178.00  60.00   27
  2  ω    -71.00  44.00   1.00    5.00    --  -16.67   0.00-180.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0487391000
_diffrn_orient_matrix_UB_12      -0.0285153000
_diffrn_orient_matrix_UB_13      0.0186127000
_diffrn_orient_matrix_UB_21      -0.0503570000
_diffrn_orient_matrix_UB_22      0.0317663000
_diffrn_orient_matrix_UB_23      -0.0140192000
_diffrn_orient_matrix_UB_31      -0.0066155000
_diffrn_orient_matrix_UB_32      -0.0319403000
_diffrn_orient_matrix_UB_33      -0.0305264000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_full    0.867
_reflns_Friedel_fraction_max     0.867
_reflns_number_gt                2646
_reflns_number_total             4083
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4083
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+0.0731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1A-C25A
 1.5 with sigma of 0.02
 H1-N1
 0.8 with sigma of 0.02
 C30B-C31B
 1.5 with sigma of 0.02
 C27A-C28A
 1.5 with sigma of 0.02
 C30A-C31A
 1.5 with sigma of 0.02
 C25B-C26B
 1.5 with sigma of 0.02
 C26A-C25A
 1.5 with sigma of 0.02
 C28B-C27B
 1.5 with sigma of 0.02
 C26A-N1
 1.5 with sigma of 0.02
 C28B-N1
 1.5 with sigma of 0.02
 C30B-N1
 1.5 with sigma of 0.02
 N1-C25B
 1.5 with sigma of 0.02
 C28A-N1
 1.5 with sigma of 0.02
 N1-C30A
 1.5 with sigma of 0.02
 C32-C26B
 1.5 with sigma of 0.02
 C32-C27B
 1.5 with sigma of 0.02
 C32-C25A
 1.5 with sigma of 0.02
 C32-C31A
 1.5 with sigma of 0.02
 C32-C27A
 1.5 with sigma of 0.02
 C32-C31B
 1.5 with sigma of 0.02
 C28A-C26A
 2.5 with sigma of 0.04
 C30A-C26A
 2.5 with sigma of 0.04
 C30A-C28A
 2.5 with sigma of 0.04
 N1-C32
 2.53 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C27B, C25A, H25A, C26A, O1A, C32, H26A, H26B, N1, C27A, C31A, C31B, C26B, H32,
  H32A, C28A, C30A, C28B, C30B, C25B, H30C, H30D, H27A, H27B, H31A, H31B, H27C,
 H27D, H31C, O1B, H26C, H26D, H28C, H28D, H25B, H25C, H1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C1, C2, C6, B1, H2, C3, C5, H6, C12, C13, C19, H3, C4, H5, C7, C11, C14,
 C20, C24, H4, H7, C8, C10, H11, H14, C15, C17, H18, H20, C21, C23, H24, H8, C9,
  H10, H15, C16, H17, H21, C22, H23, H9, H16, H22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C31B)=
 Sof(H31C)=Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C25B)=Sof(H25B)=Sof(H25C)=
 Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(O1B)=Sof(H1B)=Sof(H32A)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=
 Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(O1A)=Sof(H1A)=Sof(H32)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C25A(H25A), C31B(H31C), C32(H32), C32(H32A)
5.b Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,H28B), C30A(H30A,H30B), C31A(H31A,
 H31B), C27B(H27C,H27D), C28B(H28C,H28D), C30B(H30C,H30D), C25B(H25B,H25C),
 C26B(H26C,H26D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
5.d Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C25A C -0.970(3) -0.5468(14) -0.5845(11) 0.079(6) Uani 0.370(9) 1 d D . P A 1
H25A H -0.893617 -0.512814 -0.563032 0.095 Uiso 0.370(9) 1 calc R U P A 1
C26A C -1.071(2) -0.572(2) -0.5304(18) 0.092(8) Uani 0.370(9) 1 d D . P A 1
H26A H -1.034084 -0.567730 -0.481929 0.111 Uiso 0.370(9) 1 calc R U P A 1
H26B H -1.104599 -0.639355 -0.538136 0.111 Uiso 0.370(9) 1 calc R U P A 1
C27A C -1.034(3) -0.3872(16) -0.6079(15) 0.072(6) Uani 0.370(9) 1 d D . P A 1
H27A H -0.946014 -0.367569 -0.592627 0.087 Uiso 0.370(9) 1 calc R U P A 1
H27B H -1.066945 -0.336511 -0.641220 0.087 Uiso 0.370(9) 1 calc R U P A 1
C28A C -1.124(4) -0.3910(19) -0.5426(18) 0.125(13) Uani 0.370(9) 1 d D . P A 1
H28A H -1.074928 -0.377106 -0.498640 0.150 Uiso 0.370(9) 1 calc R U P A 1
H28B H -1.195511 -0.342191 -0.546972 0.150 Uiso 0.370(9) 1 calc R U P A 1
C30A C -1.266(3) -0.5008(19) -0.6025(12) 0.080(6) Uani 0.370(9) 1 d D . P A 1
H30A H -1.324208 -0.443067 -0.604165 0.096 Uiso 0.370(9) 1 calc R U P A 1
H30B H -1.319151 -0.561317 -0.600229 0.096 Uiso 0.370(9) 1 calc R U P A 1
C31A C -1.175(2) -0.503(3) -0.6692(15) 0.069(6) Uani 0.370(9) 1 d D . P A 1
H31A H -1.200585 -0.449597 -0.702138 0.082 Uiso 0.370(9) 1 calc R U P A 1
H31B H -1.185586 -0.566437 -0.694202 0.082 Uiso 0.370(9) 1 calc R U P A 1
O1A O -0.9367(16) -0.6464(10) -0.6118(10) 0.142(6) Uani 0.370(9) 1 d D . P A 1
H1A H -1.004994 -0.678491 -0.618784 0.212 Uiso 0.370(9) 1 calc R U P A 1
C27B C -0.9997(18) -0.5851(10) -0.6028(8) 0.094(6) Uani 0.630(9) 1 d D . P A 2
H27C H -1.021131 -0.644509 -0.630823 0.113 Uiso 0.630(9) 1 calc R U P A 2
H27D H -0.906971 -0.588333 -0.588740 0.113 Uiso 0.630(9) 1 calc R U P A 2
C28B C -1.086(2) -0.5782(13) -0.5382(11) 0.132(8) Uani 0.630(9) 1 d D . P A 2
H28C H -1.135051 -0.640342 -0.533230 0.158 Uiso 0.630(9) 1 calc R U P A 2
H28D H -1.030245 -0.570757 -0.495592 0.158 Uiso 0.630(9) 1 calc R U P A 2
C31B C -1.009(2) -0.4020(15) -0.6044(11) 0.101(6) Uani 0.630(9) 1 d D . P A 2
H31C H -1.027619 -0.346003 -0.637303 0.122 Uiso 0.630(9) 1 calc R U P A 2
C30B C -1.1141(16) -0.3946(10) -0.5480(11) 0.077(5) Uani 0.630(9) 1 d D . P A 2
H30C H -1.179259 -0.344352 -0.561630 0.092 Uiso 0.630(9) 1 calc R U P A 2
H30D H -1.075182 -0.375047 -0.502041 0.092 Uiso 0.630(9) 1 calc R U P A 2
C25B C -1.2485(16) -0.5174(15) -0.6078(9) 0.108(5) Uani 0.630(9) 1 d D . P A 2
H25B H -1.325091 -0.473501 -0.611865 0.130 Uiso 0.630(9) 1 calc R U P A 2
H25C H -1.280547 -0.586033 -0.605920 0.130 Uiso 0.630(9) 1 calc R U P A 2
C26B C -1.1585(14) -0.504(2) -0.6770(11) 0.095(5) Uani 0.630(9) 1 d D . P A 2
H26C H -1.161520 -0.563367 -0.707425 0.114 Uiso 0.630(9) 1 calc R U P A 2
H26D H -1.186236 -0.446236 -0.705236 0.114 Uiso 0.630(9) 1 calc R U P A 2
O1B O -0.8930(7) -0.3828(11) -0.5781(4) 0.155(4) Uani 0.630(9) 1 d . . P A 2
H1B H -0.838066 -0.383235 -0.610830 0.233 Uiso 0.630(9) 1 calc R U P A 2
C1 C -0.5865(3) -0.5005(4) -0.50548(15) 0.0420(7) Uani 1 1 d . . . . .
C2 C -0.5916(5) -0.5877(3) -0.5473(3) 0.0516(13) Uani 1 1 d . . . . .
H2 H -0.587407 -0.649589 -0.524039 0.062 Uiso 1 1 calc R U . . .
C3 C -0.6028(5) -0.5862(4) -0.6221(3) 0.0598(14) Uani 1 1 d . . . . .
H3 H -0.606621 -0.646473 -0.647382 0.072 Uiso 1 1 calc R U . . .
C4 C -0.6081(3) -0.4983(6) -0.65891(17) 0.0621(10) Uani 1 1 d . . . . .
H4 H -0.618228 -0.497738 -0.708960 0.075 Uiso 1 1 calc R U . . .
C5 C -0.5983(5) -0.4095(4) -0.6205(3) 0.0649(15) Uani 1 1 d . . . . .
H5 H -0.599356 -0.348258 -0.644690 0.078 Uiso 1 1 calc R U . . .
C6 C -0.5869(5) -0.4123(3) -0.5455(3) 0.0575(14) Uani 1 1 d . . . . .
H6 H -0.579045 -0.351707 -0.520787 0.069 Uiso 1 1 calc R U . . .
C7 C -0.3449(5) -0.5902(4) -0.3869(3) 0.0574(15) Uani 1 1 d . . . . .
H7 H -0.386764 -0.651425 -0.395070 0.069 Uiso 1 1 calc R U . . .
C8 C -0.2114(6) -0.5903(6) -0.3664(3) 0.0703(18) Uani 1 1 d . . . . .
H8 H -0.166246 -0.650777 -0.360755 0.084 Uiso 1 1 calc R U . . .
C9 C -0.1473(4) -0.5011(8) -0.35463(18) 0.0787(13) Uani 1 1 d . . . . .
H9 H -0.059388 -0.500611 -0.339289 0.094 Uiso 1 1 calc R U . . .
C10 C -0.2132(6) -0.4131(6) -0.3655(3) 0.077(2) Uani 1 1 d . . . . .
H10 H -0.169031 -0.352392 -0.359187 0.092 Uiso 1 1 calc R U . . .
C11 C -0.3454(5) -0.4134(4) -0.3859(3) 0.0585(14) Uani 1 1 d . . . . .
H11 H -0.387531 -0.352114 -0.393455 0.070 Uiso 1 1 calc R U . . .
C12 C -0.4185(3) -0.5018(4) -0.39579(14) 0.0423(7) Uani 1 1 d . . . . .
C13 C -0.6561(5) -0.4079(4) -0.3797(3) 0.0439(12) Uani 1 1 d . . . . .
C14 C -0.6235(5) -0.3670(4) -0.3125(3) 0.0501(12) Uani 1 1 d . . . . .
H14 H -0.544951 -0.387697 -0.290595 0.060 Uiso 1 1 calc R U . . .
C15 C -0.7008(6) -0.2981(4) -0.2767(3) 0.0597(15) Uani 1 1 d . . . . .
H15 H -0.673829 -0.274014 -0.231776 0.072 Uiso 1 1 calc R U . . .
C16 C -0.8167(6) -0.2644(4) -0.3063(3) 0.0587(15) Uani 1 1 d . . . . .
H16 H -0.869123 -0.217620 -0.282142 0.070 Uiso 1 1 calc R U . . .
C17 C -0.8539(6) -0.3016(4) -0.3731(3) 0.0648(16) Uani 1 1 d . . . . .
H17 H -0.932752 -0.280317 -0.394312 0.078 Uiso 1 1 calc R U . . .
C18 C -0.7738(5) -0.3709(4) -0.4087(3) 0.0534(14) Uani 1 1 d . . . . .
H18 H -0.800204 -0.393531 -0.454107 0.064 Uiso 1 1 calc R U . . .
C19 C -0.6554(4) -0.5985(3) -0.3810(3) 0.0402(11) Uani 1 1 d . . . . .
C20 C -0.6222(6) -0.6390(3) -0.3140(3) 0.0524(13) Uani 1 1 d . . . . .
H20 H -0.543647 -0.618372 -0.292132 0.063 Uiso 1 1 calc R U . . .
C21 C -0.7008(7) -0.7088(4) -0.2784(3) 0.0618(16) Uani 1 1 d . . . . .
H21 H -0.674333 -0.734259 -0.233791 0.074 Uiso 1 1 calc R U . . .
C22 C -0.8183(7) -0.7405(4) -0.3092(3) 0.0662(16) Uani 1 1 d . . . . .
H22 H -0.873145 -0.785851 -0.285258 0.079 Uiso 1 1 calc R U . . .
C23 C -0.8520(6) -0.7037(4) -0.3753(3) 0.0666(17) Uani 1 1 d . . . . .
H23 H -0.929333 -0.726095 -0.397648 0.080 Uiso 1 1 calc R U . . .
C24 C -0.7739(5) -0.6344(4) -0.4097(3) 0.0608(17) Uani 1 1 d . . . . .
H24 H -0.801530 -0.609982 -0.454383 0.073 Uiso 1 1 calc R U . . .
N1 N -1.1788(4) -0.4948(5) -0.54121(19) 0.0806(11) Uani 1 1 d D . . . .
C32 C -1.0268(5) -0.4892(7) -0.6474(2) 0.0829(15) Uani 1 1 d D . . . .
H32 H -0.967078 -0.487785 -0.689251 0.100 Uiso 0.370(9) 1 calc R U P A 1
H32A H -0.963341 -0.486677 -0.687554 0.100 Uiso 0.630(9) 1 calc R U P A 2
B1 B -0.5767(4) -0.5023(5) -0.41661(17) 0.0417(8) Uani 1 1 d . . . . .
H1 H -1.234(4) -0.490(6) -0.505(2) 0.14(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C25A H25A 0.9800 . ?
C25A C26A 1.46(2) . ?
C25A O1A 1.458(19) . ?
C25A C32 1.50(2) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C26A N1 1.511(18) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A C28A 1.51(2) . ?
C27A C32 1.54(2) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28A N1 1.49(2) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A C31A 1.53(2) . ?
C30A N1 1.433(19) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31A C32 1.56(2) . ?
O1A H1A 0.8200 . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C27B C28B 1.477(16) . ?
C27B C32 1.543(13) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C28B N1 1.454(13) . ?
C31B H31C 0.9800 . ?
C31B C30B 1.486(16) . ?
C31B O1B 1.29(2) . ?
C31B C32 1.417(17) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C30B N1 1.490(14) . ?
C25B H25B 0.9700 . ?
C25B H25C 0.9700 . ?
C25B C26B 1.578(15) . ?
C25B N1 1.448(14) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C26B C32 1.448(15) . ?
O1B H1B 0.8200 . ?
C1 C2 1.396(7) . ?
C1 C6 1.387(7) . ?
C1 B1 1.644(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.397(7) . ?
C7 C12 1.400(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(7) . ?
C12 B1 1.638(5) . ?
C13 C14 1.394(6) . ?
C13 C18 1.392(7) . ?
C13 B1 1.638(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(6) . ?
C19 C24 1.390(6) . ?
C19 B1 1.643(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.359(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.369(6) . ?
C24 H24 0.9300 . ?
N1 H1 0.87(3) . ?
C32 H32 0.9800 . ?
C32 H32A 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
C26A C25A H25A 112.0 . . ?
C26A C25A C32 113(2) . . ?
O1A C25A H25A 112.0 . . ?
O1A C25A C26A 100.8(19) . . ?
O1A C25A C32 106.6(16) . . ?
C32 C25A H25A 112.0 . . ?
C25A C26A H26A 110.8 . . ?
C25A C26A H26B 110.8 . . ?
C25A C26A N1 104.6(19) . . ?
H26A C26A H26B 108.9 . . ?
N1 C26A H26A 110.8 . . ?
N1 C26A H26B 110.8 . . ?
H27A C27A H27B 107.9 . . ?
C28A C27A H27A 109.2 . . ?
C28A C27A H27B 109.2 . . ?
C28A C27A C32 112.2(18) . . ?
C32 C27A H27A 109.2 . . ?
C32 C27A H27B 109.2 . . ?
C27A C28A H28A 110.7 . . ?
C27A C28A H28B 110.7 . . ?
H28A C28A H28B 108.8 . . ?
N1 C28A C27A 105.4(19) . . ?
N1 C28A H28A 110.7 . . ?
N1 C28A H28B 110.7 . . ?
H30A C30A H30B 108.7 . . ?
C31A C30A H30A 110.6 . . ?
C31A C30A H30B 110.6 . . ?
N1 C30A H30A 110.6 . . ?
N1 C30A H30B 110.6 . . ?
N1 C30A C31A 106(2) . . ?
C30A C31A H31A 109.4 . . ?
C30A C31A H31B 109.4 . . ?
C30A C31A C32 111.2(18) . . ?
H31A C31A H31B 108.0 . . ?
C32 C31A H31A 109.4 . . ?
C32 C31A H31B 109.4 . . ?
C25A O1A H1A 109.5 . . ?
H27C C27B H27D 108.7 . . ?
C28B C27B H27C 110.5 . . ?
C28B C27B H27D 110.5 . . ?
C28B C27B C32 106.0(11) . . ?
C32 C27B H27C 110.5 . . ?
C32 C27B H27D 110.5 . . ?
C27B C28B H28C 108.9 . . ?
C27B C28B H28D 108.9 . . ?
H28C C28B H28D 107.7 . . ?
N1 C28B C27B 113.2(13) . . ?
N1 C28B H28C 108.9 . . ?
N1 C28B H28D 108.9 . . ?
C30B C31B H31C 104.6 . . ?
O1B C31B H31C 104.6 . . ?
O1B C31B C30B 111.5(15) . . ?
O1B C31B C32 119.0(16) . . ?
C32 C31B H31C 104.6 . . ?
C32 C31B C30B 111.1(15) . . ?
C31B C30B H30C 110.1 . . ?
C31B C30B H30D 110.1 . . ?
C31B C30B N1 108.0(12) . . ?
H30C C30B H30D 108.4 . . ?
N1 C30B H30C 110.1 . . ?
N1 C30B H30D 110.1 . . ?
H25B C25B H25C 107.8 . . ?
C26B C25B H25B 109.1 . . ?
C26B C25B H25C 109.1 . . ?
N1 C25B H25B 109.1 . . ?
N1 C25B H25C 109.1 . . ?
N1 C25B C26B 112.7(13) . . ?
C25B C26B H26C 111.0 . . ?
C25B C26B H26D 111.0 . . ?
H26C C26B H26D 109.0 . . ?
C32 C26B C25B 103.6(14) . . ?
C32 C26B H26C 111.0 . . ?
C32 C26B H26D 111.0 . . ?
C31B O1B H1B 109.5 . . ?
C2 C1 B1 122.9(5) . . ?
C6 C1 C2 114.1(3) . . ?
C6 C1 B1 123.0(5) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.8(5) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 123.6(5) . . ?
C1 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C8 C7 H7 118.6 . . ?
C8 C7 C12 122.9(6) . . ?
C12 C7 H7 118.6 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 122.9(6) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 C11 114.4(3) . . ?
C7 C12 B1 122.6(6) . . ?
C11 C12 B1 123.1(6) . . ?
C14 C13 B1 123.7(4) . . ?
C18 C13 C14 113.9(4) . . ?
C18 C13 B1 121.8(4) . . ?
C13 C14 H14 118.1 . . ?
C15 C14 C13 123.8(5) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.1(5) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 118.4 . . ?
C17 C18 C13 123.2(5) . . ?
C17 C18 H18 118.4 . . ?
C20 C19 C24 114.3(4) . . ?
C20 C19 B1 122.8(4) . . ?
C24 C19 B1 122.0(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 C19 123.0(5) . . ?
C21 C20 H20 118.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 118.3 . . ?
C23 C24 C19 123.3(5) . . ?
C23 C24 H24 118.3 . . ?
C26A N1 H1 114(5) . . ?
C28A N1 C26A 111.7(18) . . ?
C28A N1 H1 100(6) . . ?
C30A N1 C26A 120.4(18) . . ?
C30A N1 C28A 105.3(18) . . ?
C30A N1 H1 102(4) . . ?
C28B N1 C30B 113.9(10) . . ?
C28B N1 H1 116(5) . . ?
C30B N1 H1 106(6) . . ?
C25B N1 C28B 100.8(12) . . ?
C25B N1 C30B 109.1(12) . . ?
C25B N1 H1 111(4) . . ?
C25A C32 C27A 95.9(12) . . ?
C25A C32 C31A 120.1(17) . . ?
C25A C32 H32 112.8 . . ?
C27A C32 C31A 100.3(18) . . ?
C27A C32 H32 112.8 . . ?
C31A C32 H32 112.8 . . ?
C27B C32 H32A 108.4 . . ?
C31B C32 C27B 110.8(11) . . ?
C31B C32 C26B 115.9(15) . . ?
C31B C32 H32A 108.4 . . ?
C26B C32 C27B 104.6(14) . . ?
C26B C32 H32A 108.4 . . ?
C12 B1 C1 107.0(2) . . ?
C12 B1 C19 112.3(5) . . ?
C13 B1 C1 112.0(4) . . ?
C13 B1 C12 111.9(4) . . ?
C13 B1 C19 101.3(2) . . ?
C19 B1 C1 112.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25A C26A N1 C28A -50(3) . . . . ?
C25A C26A N1 C30A 74(3) . . . . ?
C26A C25A C32 C27A 78(2) . . . . ?
C26A C25A C32 C31A -28(3) . . . . ?
C27A C28A N1 C26A 63(3) . . . . ?
C27A C28A N1 C30A -69(3) . . . . ?
C28A C27A C32 C25A -61(3) . . . . ?
C28A C27A C32 C31A 61(3) . . . . ?
C30A C31A C32 C25A 45(3) . . . . ?
C30A C31A C32 C27A -58(2) . . . . ?
C31A C30A N1 C26A -55(2) . . . . ?
C31A C30A N1 C28A 72(2) . . . . ?
O1A C25A C26A N1 -137(2) . . . . ?
O1A C25A C32 C27A -172.6(19) . . . . ?
O1A C25A C32 C31A 82(2) . . . . ?
C27B C28B N1 C30B -59(2) . . . . ?
C27B C28B N1 C25B 57.3(19) . . . . ?
C28B C27B C32 C31B 53.9(17) . . . . ?
C28B C27B C32 C26B -71.7(17) . . . . ?
C31B C30B N1 C28B 45.7(19) . . . . ?
C31B C30B N1 C25B -66.0(17) . . . . ?
C30B C31B C32 C27B -68.4(19) . . . . ?
C30B C31B C32 C26B 51(2) . . . . ?
C25B C26B C32 C27B 59.1(18) . . . . ?
C25B C26B C32 C31B -63(2) . . . . ?
C26B C25B N1 C28B -68.9(18) . . . . ?
C26B C25B N1 C30B 51.2(18) . . . . ?
O1B C31B C30B N1 -119.0(17) . . . . ?
O1B C31B C32 C27B 63.1(19) . . . . ?
O1B C31B C32 C26B -177.9(17) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C2 C1 C6 C5 3.2(6) . . . . ?
C2 C1 B1 C12 90.8(6) . . . . ?
C2 C1 B1 C13 -146.2(4) . . . . ?
C2 C1 B1 C19 -32.9(5) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C4 C5 C6 C1 -0.9(8) . . . . ?
C6 C1 C2 C3 -3.0(5) . . . . ?
C6 C1 B1 C12 -87.5(6) . . . . ?
C6 C1 B1 C13 35.5(5) . . . . ?
C6 C1 B1 C19 148.8(4) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
C7 C12 B1 C1 -90.2(5) . . . . ?
C7 C12 B1 C13 146.7(4) . . . . ?
C7 C12 B1 C19 33.6(5) . . . . ?
C8 C7 C12 C11 3.1(5) . . . . ?
C8 C7 C12 B1 -177.4(4) . . . . ?
C8 C9 C10 C11 2.2(6) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C10 C11 C12 C7 -3.2(5) . . . . ?
C10 C11 C12 B1 177.3(4) . . . . ?
C11 C12 B1 C1 89.2(6) . . . . ?
C11 C12 B1 C13 -33.8(5) . . . . ?
C11 C12 B1 C19 -147.0(4) . . . . ?
C12 C7 C8 C9 -0.5(8) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C14 C13 C18 C17 -1.8(7) . . . . ?
C14 C13 B1 C1 -153.3(4) . . . . ?
C14 C13 B1 C12 -33.1(6) . . . . ?
C14 C13 B1 C19 86.7(5) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C15 C16 C17 C18 -0.5(8) . . . . ?
C16 C17 C18 C13 1.5(8) . . . . ?
C18 C13 C14 C15 1.3(7) . . . . ?
C18 C13 B1 C1 35.8(6) . . . . ?
C18 C13 B1 C12 156.0(4) . . . . ?
C18 C13 B1 C19 -84.2(5) . . . . ?
C19 C20 C21 C22 -0.4(8) . . . . ?
C20 C19 C24 C23 -0.1(7) . . . . ?
C20 C19 B1 C1 154.5(4) . . . . ?
C20 C19 B1 C12 33.8(6) . . . . ?
C20 C19 B1 C13 -85.7(5) . . . . ?
C20 C21 C22 C23 1.8(8) . . . . ?
C21 C22 C23 C24 -2.3(9) . . . . ?
C22 C23 C24 C19 1.4(9) . . . . ?
C24 C19 C20 C21 -0.4(7) . . . . ?
C24 C19 B1 C1 -36.7(6) . . . . ?
C24 C19 B1 C12 -157.4(4) . . . . ?
C24 C19 B1 C13 83.0(5) . . . . ?
N1 C30A C31A C32 -5(3) . . . . ?
N1 C25B C26B C32 9(2) . . . . ?
C32 C25A C26A N1 -24(3) . . . . ?
C32 C27A C28A N1 -2(4) . . . . ?
C32 C27B C28B N1 8(2) . . . . ?
C32 C31B C30B N1 16(2) . . . . ?
B1 C1 C2 C3 178.6(4) . . . . ?
B1 C1 C6 C5 -178.4(4) . . . . ?
B1 C13 C14 C15 -170.2(4) . . . . ?
B1 C13 C18 C17 169.9(5) . . . . ?
B1 C19 C20 C21 169.1(4) . . . . ?
B1 C19 C24 C23 -169.7(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'fomblin oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.036
_oxdiff_exptl_absorpt_empirical_full_min 0.961
# start Validation Reply Form
_vrf_PLAT111_rqoh_bph4_rt2_r2    
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry . 100 %Fit
RESPONSE: this crystal is enantiopure and cannot crystallize in centrosymmetric
and plane-containing space groups.
The symmetry elements detected are artifacts caused by the dynamic disorder.  
;
_vrf_PLAT112_rqoh_bph4_rt2_r2    
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem c 100 %Fit
RESPONSE: same as above
;
_vrf_PLAT113_rqoh_bph4_rt2_r2    
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group Pnma Check
RESPONSE:  same as above
;
_vrf_PLAT420_rqoh_bph4_rt2_r2    
;
PROBLEM: D-H Bond Without Acceptor O1B --H1B . Please Check
RESPONSE: there are no suitable acceptors around this H atom.
Additionally, the cation (H-bond donor/acceptor) is trapped within
a cavity and isolated
;
# end Validation Reply Form
####################################################################### 
# 
# 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_[QH]2SO4-H2O
_database_code_depnum_ccdc_archive 'CCDC 2155973'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H30 N2 O7 S'
_chemical_formula_sum            'C14 H30 N2 O7 S'
_chemical_formula_weight         370.464

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
H Hydrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C Carbon 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O Oxygen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S Sulphur 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   12.7496(3)
_cell_length_b                   10.7046(3)
_cell_length_c                   6.34687(16)
_cell_angle_alpha                90.000
_cell_angle_beta                 96.5503(11)
_cell_angle_gamma                90.000
_cell_volume                     860.56(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    300

_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_absorpt_coefficient_mu    2.024
_symmetry_Int_Tables_number      4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_hall  'P 2yb'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
O O1 0.2462 0.6033 0.7988 0.0380 1.0000 Uiso
H H1 0.2497 0.6740 0.9007 0.0456 1.0000 Uiso
H H2 0.2443 0.6352 0.6515 0.0456 1.0000 Uiso
S S1 0.1848 0.7719 0.2971 0.0380 1.0000 Uiso
O O5 0.1662 0.9036 0.3651 0.0380 1.0000 Uiso
O O2 0.2708 0.7212 0.4499 0.0380 1.0000 Uiso
O O3 0.2169 0.7738 0.0845 0.0380 1.0000 Uiso
O O4 0.0887 0.6997 0.3031 0.0380 1.0000 Uiso
O O6 0.1971 0.1050 0.1949 0.0380 1.0000 Uiso
H H15 0.1886 0.0399 0.3034 0.0456 1.0000 Uiso
N N1 0.0309 0.3248 0.3897 0.0380 1.0000 Uiso
C C1 0.0803 0.4230 0.0566 0.0380 1.0000 Uiso
H H16 0.0451 0.4012 -0.0859 0.0456 1.0000 Uiso
H H3 0.1096 0.5085 0.0503 0.0456 1.0000 Uiso
C C2 0.1213 0.1987 0.1278 0.0380 1.0000 Uiso
H H4 0.0854 0.1773 -0.0162 0.0456 1.0000 Uiso
C C3 -0.0002 0.4176 0.2219 0.0380 1.0000 Uiso
H H5 -0.0053 0.5011 0.2872 0.0456 1.0000 Uiso
H H6 -0.0707 0.3956 0.1494 0.0456 1.0000 Uiso
C C4 0.2216 0.3627 0.3456 0.0380 1.0000 Uiso
H H7 0.2534 0.4472 0.3451 0.0456 1.0000 Uiso
H H8 0.2782 0.3019 0.3917 0.0456 1.0000 Uiso
C C5 0.0390 0.2010 0.2902 0.0380 1.0000 Uiso
H H9 -0.0310 0.1773 0.2171 0.0456 1.0000 Uiso
H H10 0.0590 0.1382 0.4023 0.0456 1.0000 Uiso
C C6 0.1694 0.3295 0.1235 0.0380 1.0000 Uiso
H H11 0.2230 0.3319 0.0201 0.0456 1.0000 Uiso
C C7 0.1356 0.3593 0.4989 0.0380 1.0000 Uiso
H H12 0.1561 0.2981 0.6135 0.0456 1.0000 Uiso
H H13 0.1308 0.4426 0.5655 0.0456 1.0000 Uiso
H H14 -0.0235 0.3224 0.4950 0.0456 1.0000 Uiso
O O7 0.5568 0.9636 1.1222 0.0380 1.0000 Uiso
H H17 0.6104 1.0259 1.1795 0.0456 1.0000 Uiso
N N2 0.3740 0.9198 0.6765 0.0380 1.0000 Uiso
C C8 0.4959 1.0833 0.5614 0.0380 1.0000 Uiso
H H18 0.5650 1.0628 0.5125 0.0456 1.0000 Uiso
H H19 0.4716 1.1643 0.4980 0.0456 1.0000 Uiso
C C9 0.5467 0.9665 0.8965 0.0380 1.0000 Uiso
H H20 0.6163 0.9459 0.8458 0.0456 1.0000 Uiso
C C10 0.4145 0.9795 0.4923 0.0380 1.0000 Uiso
H H21 0.3549 1.0161 0.3989 0.0456 1.0000 Uiso
H H22 0.4482 0.9152 0.4098 0.0456 1.0000 Uiso
C C11 0.3998 1.1215 0.8782 0.0380 1.0000 Uiso
H H23 0.3734 1.2030 0.8204 0.0456 1.0000 Uiso
H H24 0.4059 1.1257 1.0351 0.0456 1.0000 Uiso
C C12 0.4637 0.8663 0.8150 0.0380 1.0000 Uiso
H H25 0.4984 0.8016 0.7353 0.0456 1.0000 Uiso
H H26 0.4369 0.8253 0.9380 0.0456 1.0000 Uiso
C C13 0.5074 1.0924 0.8047 0.0380 1.0000 Uiso
H H27 0.5590 1.1596 0.8535 0.0456 1.0000 Uiso
C C14 0.3226 1.0160 0.7969 0.0380 1.0000 Uiso
H H28 0.2941 0.9760 0.9193 0.0456 1.0000 Uiso
H H29 0.2624 1.0526 0.7046 0.0456 1.0000 Uiso
H H30 0.3214 0.8516 0.6270 0.0456 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 H1 0.993204 .
O1 H2 0.993002 .
S1 O5 1.501121 .
S1 O2 1.481451 .
S1 O3 1.454178 .
S1 O4 1.452800 .
O6 H15 0.994291 .
O6 C2 1.423897 .
N1 C3 1.477134 .
N1 C5 1.476678 .
N1 C7 1.479047 .
N1 H14 1.016920 .
C1 H16 0.990582 .
C1 H3 0.991071 .
C1 C3 1.550187 .
C1 C6 1.537033 .
C2 H4 1.000919 .
C2 C5 1.552670 .
C2 C6 1.530060 .
C3 H5 0.990494 .
C3 H6 0.990333 .
C4 H7 0.991397 .
C4 H8 0.990845 .
C4 C6 1.530450 .
C4 C7 1.547140 .
C5 H9 0.990785 .
C5 H10 0.990835 .
C6 H11 1.000336 .
C7 H12 0.991545 .
C7 H13 0.991683 .
O7 H17 0.993637 .
O7 C9 1.423898 .
N2 C10 1.476325 .
N2 C12 1.476226 .
N2 C14 1.479223 .
N2 H30 1.016539 .
C8 H18 0.991474 .
C8 H19 0.990591 .
C8 C10 1.549253 .
C8 C13 1.537487 .
C9 H20 1.002372 .
C9 C12 1.553374 .
C9 C13 1.529783 .
C10 H21 0.989722 .
C10 H22 0.991904 .
C11 H23 0.990363 .
C11 H24 0.990992 .
C11 C13 1.530573 .
C11 C14 1.547436 .
C12 H25 0.991131 .
C12 H26 0.989783 .
C13 H27 0.999854 .
C14 H28 0.991607 .
C14 H29 0.991560 .

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
H1 O1 H2 110.21 . .
O5 S1 O2 106.57 . .
O5 S1 O3 108.91 . .
O5 S1 O4 109.31 . .
O2 S1 O3 110.30 . .
O2 S1 O4 110.57 . .
O3 S1 O4 111.05 . .
H15 O6 C2 125.24 . .
O6 C2 H4 109.63 . .
O6 C2 C5 107.44 . .
O6 C2 C6 112.97 . .
C3 N1 C5 108.74 . .
C3 N1 C7 108.88 . .
C3 N1 H14 110.10 . .
N1 C3 C1 111.66 . .
N1 C3 H5 109.28 . .
N1 C3 H6 109.26 . .
C5 N1 C7 108.73 . .
C5 N1 H14 110.16 . .
N1 C5 C2 112.56 . .
N1 C5 H9 109.08 . .
N1 C5 H10 109.06 . .
C7 N1 H14 110.19 . .
N1 C7 C4 112.19 . .
N1 C7 H12 109.09 . .
N1 C7 H13 109.15 . .
H16 C1 H3 108.32 . .
H16 C1 C3 110.07 . .
H16 C1 C6 110.02 . .
H3 C1 C3 110.09 . .
H3 C1 C6 110.02 . .
C3 C1 C6 108.32 . .
C1 C3 H5 109.25 . .
C1 C3 H6 109.29 . .
C1 C6 C2 108.40 . .
C1 C6 C4 109.47 . .
C1 C6 H11 109.92 . .
H4 C2 C5 109.66 . .
H4 C2 C6 109.61 . .
C5 C2 C6 107.45 . .
C2 C5 H9 109.02 . .
C2 C5 H10 109.14 . .
C2 C6 C4 109.22 . .
C2 C6 H11 109.90 . .
H5 C3 H6 108.03 . .
H7 C4 H8 108.42 . .
H7 C4 C6 110.12 . .
H7 C4 C7 110.05 . .
H8 C4 C6 110.18 . .
H8 C4 C7 110.08 . .
C6 C4 C7 107.99 . .
C4 C6 H11 109.90 . .
C4 C7 H12 109.30 . .
C4 C7 H13 109.24 . .
H9 C5 H10 107.87 . .
H12 C7 H13 107.78 . .
H17 O7 C9 109.46 . .
O7 C9 H20 109.66 . .
O7 C9 C12 107.45 . .
O7 C9 C13 112.98 . .
C10 N2 C12 108.80 . .
C10 N2 C14 108.86 . .
C10 N2 H30 110.13 . .
N2 C10 C8 111.70 . .
N2 C10 H21 109.37 . .
N2 C10 H22 109.23 . .
C12 N2 C14 108.74 . .
C12 N2 H30 110.14 . .
N2 C12 C9 112.49 . .
N2 C12 H25 109.13 . .
N2 C12 H26 109.15 . .
C14 N2 H30 110.13 . .
N2 C14 C11 112.20 . .
N2 C14 H28 109.13 . .
N2 C14 H29 109.18 . .
H18 C8 H19 108.33 . .
H18 C8 C10 110.07 . .
H18 C8 C13 110.00 . .
H19 C8 C10 110.15 . .
H19 C8 C13 110.00 . .
C10 C8 C13 108.29 . .
C8 C10 H21 109.23 . .
C8 C10 H22 109.31 . .
C8 C13 C9 108.44 . .
C8 C13 C11 109.45 . .
C8 C13 H27 109.92 . .
H20 C9 C12 109.61 . .
H20 C9 C13 109.57 . .
C12 C9 C13 107.48 . .
C9 C12 H25 109.01 . .
C9 C12 H26 109.08 . .
C9 C13 C11 109.22 . .
C9 C13 H27 109.91 . .
H21 C10 H22 107.92 . .
H23 C11 H24 108.46 . .
H23 C11 C13 110.18 . .
H23 C11 C14 110.06 . .
H24 C11 C13 110.19 . .
H24 C11 C14 110.01 . .
C13 C11 C14 107.94 . .
C11 C13 H27 109.88 . .
C11 C14 H28 109.26 . .
C11 C14 H29 109.19 . .
H25 C12 H26 107.88 . .
H28 C14 H29 107.78 . .

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
H15 O6 C2 H4 -105.34 . . . .
H15 O6 C2 C5 13.77 . . . .
H15 O6 C2 C6 132.10 . . . .
C5 N1 C3 C1 -58.60 . . . .
C5 N1 C3 H5 -179.58 . . . .
C5 N1 C3 H6 62.41 . . . .
C7 N1 C3 C1 59.72 . . . .
C7 N1 C3 H5 -61.26 . . . .
C7 N1 C3 H6 -179.27 . . . .
H14 N1 C3 C1 -179.38 . . . .
H14 N1 C3 H5 59.64 . . . .
H14 N1 C3 H6 -58.37 . . . .
C3 N1 C5 C2 59.41 . . . .
C3 N1 C5 H9 -61.73 . . . .
C3 N1 C5 H10 -179.31 . . . .
C7 N1 C5 C2 -59.01 . . . .
C7 N1 C5 H9 179.85 . . . .
C7 N1 C5 H10 62.27 . . . .
H14 N1 C5 C2 -179.85 . . . .
H14 N1 C5 H9 59.01 . . . .
H14 N1 C5 H10 -58.57 . . . .
C3 N1 C7 C4 -59.83 . . . .
C3 N1 C7 H12 178.91 . . . .
C3 N1 C7 H13 61.39 . . . .
C5 N1 C7 C4 58.50 . . . .
C5 N1 C7 H12 -62.76 . . . .
C5 N1 C7 H13 179.71 . . . .
H14 N1 C7 C4 179.32 . . . .
H14 N1 C7 H12 58.06 . . . .
H14 N1 C7 H13 -59.46 . . . .
H16 C1 C3 N1 119.48 . . . .
H16 C1 C3 H5 -119.52 . . . .
H16 C1 C3 H6 -1.51 . . . .
H3 C1 C3 N1 -121.19 . . . .
H3 C1 C3 H5 -0.19 . . . .
H3 C1 C3 H6 117.82 . . . .
C6 C1 C3 N1 -0.85 . . . .
C6 C1 C3 H5 120.15 . . . .
C6 C1 C3 H6 -121.84 . . . .
H16 C1 C6 C2 -59.82 . . . .
H16 C1 C6 C4 -178.87 . . . .
H16 C1 C6 H11 60.32 . . . .
H3 C1 C6 C2 -179.09 . . . .
H3 C1 C6 C4 61.87 . . . .
H3 C1 C6 H11 -58.94 . . . .
C3 C1 C6 C2 60.54 . . . .
C3 C1 C6 C4 -58.51 . . . .
C3 C1 C6 H11 -179.32 . . . .
O6 C2 C5 N1 122.05 . . . .
O6 C2 C5 H9 -116.78 . . . .
O6 C2 C5 H10 0.81 . . . .
H4 C2 C5 N1 -118.86 . . . .
H4 C2 C5 H9 2.31 . . . .
H4 C2 C5 H10 119.90 . . . .
C6 C2 C5 N1 0.21 . . . .
C6 C2 C5 H9 121.38 . . . .
C6 C2 C5 H10 -121.02 . . . .
O6 C2 C6 C1 -178.09 . . . .
O6 C2 C6 C4 -58.88 . . . .
O6 C2 C6 H11 61.76 . . . .
H4 C2 C6 C1 59.34 . . . .
H4 C2 C6 C4 178.55 . . . .
H4 C2 C6 H11 -60.81 . . . .
C5 C2 C6 C1 -59.77 . . . .
C5 C2 C6 C4 59.44 . . . .
C5 C2 C6 H11 -179.93 . . . .
H7 C4 C6 C1 -61.68 . . . .
H7 C4 C6 C2 179.78 . . . .
H7 C4 C6 H11 59.14 . . . .
H8 C4 C6 C1 178.78 . . . .
H8 C4 C6 C2 60.23 . . . .
H8 C4 C6 H11 -60.40 . . . .
C7 C4 C6 C1 58.51 . . . .
C7 C4 C6 C2 -60.03 . . . .
C7 C4 C6 H11 179.33 . . . .
H7 C4 C7 N1 120.72 . . . .
H7 C4 C7 H12 -118.14 . . . .
H7 C4 C7 H13 -0.44 . . . .
H8 C4 C7 N1 -119.84 . . . .
H8 C4 C7 H12 1.30 . . . .
H8 C4 C7 H13 119.00 . . . .
C6 C4 C7 N1 0.49 . . . .
C6 C4 C7 H12 121.62 . . . .
C6 C4 C7 H13 -120.68 . . . .
H17 O7 C9 H20 60.00 . . . .
H17 O7 C9 C12 179.07 . . . .
H17 O7 C9 C13 -62.54 . . . .
C12 N2 C10 C8 -58.62 . . . .
C12 N2 C10 H21 -179.67 . . . .
C12 N2 C10 H22 62.42 . . . .
C14 N2 C10 C8 59.73 . . . .
C14 N2 C10 H21 -61.31 . . . .
C14 N2 C10 H22 -179.22 . . . .
H30 N2 C10 C8 -179.44 . . . .
H30 N2 C10 H21 59.52 . . . .
H30 N2 C10 H22 -58.39 . . . .
C10 N2 C12 C9 59.42 . . . .
C10 N2 C12 H25 -61.69 . . . .
C10 N2 C12 H26 -179.37 . . . .
C14 N2 C12 C9 -59.01 . . . .
C14 N2 C12 H25 179.88 . . . .
C14 N2 C12 H26 62.20 . . . .
H30 N2 C12 C9 -179.78 . . . .
H30 N2 C12 H25 59.11 . . . .
H30 N2 C12 H26 -58.56 . . . .
C10 N2 C14 C11 -59.80 . . . .
C10 N2 C14 H28 178.95 . . . .
C10 N2 C14 H29 61.39 . . . .
C12 N2 C14 C11 58.59 . . . .
C12 N2 C14 H28 -62.65 . . . .
C12 N2 C14 H29 179.78 . . . .
H30 N2 C14 C11 179.36 . . . .
H30 N2 C14 H28 58.12 . . . .
H30 N2 C14 H29 -59.45 . . . .
H18 C8 C10 N2 119.42 . . . .
H18 C8 C10 H21 -119.45 . . . .
H18 C8 C10 H22 -1.57 . . . .
H19 C8 C10 N2 -121.19 . . . .
H19 C8 C10 H21 -0.07 . . . .
H19 C8 C10 H22 117.81 . . . .
C13 C8 C10 N2 -0.86 . . . .
C13 C8 C10 H21 120.27 . . . .
C13 C8 C10 H22 -121.86 . . . .
H18 C8 C13 C9 -59.82 . . . .
H18 C8 C13 C11 -178.89 . . . .
H18 C8 C13 H27 60.35 . . . .
H19 C8 C13 C9 -179.08 . . . .
H19 C8 C13 C11 61.86 . . . .
H19 C8 C13 H27 -58.91 . . . .
C10 C8 C13 C9 60.50 . . . .
C10 C8 C13 C11 -58.56 . . . .
C10 C8 C13 H27 -179.33 . . . .
O7 C9 C12 N2 122.06 . . . .
O7 C9 C12 H25 -116.76 . . . .
O7 C9 C12 H26 0.80 . . . .
H20 C9 C12 N2 -118.84 . . . .
H20 C9 C12 H25 2.34 . . . .
H20 C9 C12 H26 119.91 . . . .
C13 C9 C12 N2 0.17 . . . .
C13 C9 C12 H25 121.36 . . . .
C13 C9 C12 H26 -121.08 . . . .
O7 C9 C13 C8 -178.07 . . . .
O7 C9 C13 C11 -58.87 . . . .
O7 C9 C13 H27 61.75 . . . .
H20 C9 C13 C8 59.34 . . . .
H20 C9 C13 C11 178.54 . . . .
H20 C9 C13 H27 -60.84 . . . .
C12 C9 C13 C8 -59.70 . . . .
C12 C9 C13 C11 59.50 . . . .
C12 C9 C13 H27 -179.88 . . . .
H23 C11 C13 C8 -61.63 . . . .
H23 C11 C13 C9 179.79 . . . .
H23 C11 C13 H27 59.16 . . . .
H24 C11 C13 C8 178.72 . . . .
H24 C11 C13 C9 60.15 . . . .
H24 C11 C13 H27 -60.49 . . . .
C14 C11 C13 C8 58.57 . . . .
C14 C11 C13 C9 -60.01 . . . .
C14 C11 C13 H27 179.36 . . . .
H23 C11 C14 N2 120.71 . . . .
H23 C11 C14 H28 -118.12 . . . .
H23 C11 C14 H29 -0.47 . . . .
H24 C11 C14 N2 -119.83 . . . .
H24 C11 C14 H28 1.33 . . . .
H24 C11 C14 H29 118.98 . . . .
C13 C11 C14 N2 0.43 . . . .
C13 C11 C14 H28 121.60 . . . .
C13 C11 C14 H29 -120.75 . . . .

_diffrn_ambient_temperature      300
_diffrn_radiation_wavelength     1.540593
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_measurement_device_type  
'panalytical Xpert pro, capillary + Pixcell detector'

# POWDER PROFILE

_pd_meas_2theta_range_min        3.022
_pd_meas_2theta_range_max        69.972
_pd_proc_number_of_points        2576

_pd_proc_ls_prof_R_factor        5.36283
_pd_proc_ls_prof_wR_factor       6.93588
_pd_proc_ls_prof_wR_expected     6.23114

_refine_ls_number_reflns         404
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.00000
_refine_ls_goodness_of_fit_all   1.11310
_refine_ls_restrained_S_all      1.11310

loop_
_pd_meas_2theta_scan
_pd_meas_counts_total
_pd_proc_2theta_corrected
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc

3.022130 412.000000 3.055846 0.000000 364.557678
3.048130 388.000000 3.081845 0.000000 363.647064
3.074130 384.000000 3.107846 0.000000 362.736694
3.100130 350.000000 3.133846 0.000000 361.826660
3.126130 392.000000 3.159846 0.000000 360.917175
3.152130 369.000000 3.185846 0.000000 360.008240
3.178130 416.000000 3.211845 0.000000 359.099792
3.204130 357.000000 3.237846 0.000000 358.191925
3.230130 369.000000 3.263846 0.000000 357.284729
3.256130 400.000000 3.289846 0.000000 356.378174
3.282130 357.000000 3.315846 0.000000 355.472290
3.308130 388.000000 3.341846 0.000000 354.567200
3.334130 376.000000 3.367846 0.000000 353.662842
3.360130 365.000000 3.393846 0.000000 352.759338
3.386130 361.000000 3.419846 0.000000 351.856750
3.412130 350.000000 3.445846 0.000000 350.955017
3.438130 361.000000 3.471846 0.000000 350.054260
3.464130 313.000000 3.497846 0.000000 349.154480
3.490130 342.000000 3.523846 0.000000 348.255676
3.516130 335.000000 3.549846 0.000000 347.357910
3.542130 357.000000 3.575846 0.000000 346.461334
3.568130 361.000000 3.601846 0.000000 345.565796
3.594130 320.000000 3.627846 0.000000 344.671448
3.620130 357.000000 3.653846 0.000000 343.778381
3.646130 350.000000 3.679846 0.000000 342.886414
3.672130 335.000000 3.705846 0.000000 341.995789
3.698130 346.000000 3.731845 0.000000 341.106445
3.724130 339.000000 3.757846 0.000000 340.218445
3.750130 339.000000 3.783845 0.000000 339.331909
3.776130 313.000000 3.809846 0.000000 338.446716
3.802130 346.000000 3.835845 0.000000 337.562897
3.828130 342.000000 3.861845 0.000000 336.680664
3.854130 339.000000 3.887845 0.000000 335.799927
3.880130 324.000000 3.913845 0.000000 334.920654
3.906130 317.000000 3.939846 0.000000 334.042938
3.932130 317.000000 3.965845 0.000000 333.166931
3.958130 328.000000 3.991845 0.000000 332.292542
3.984130 335.000000 4.017845 0.000000 331.419800
4.010130 324.000000 4.043846 0.000000 330.548706
4.036130 328.000000 4.069845 0.000000 329.679443
4.062130 335.000000 4.095844 0.000000 328.811829
4.088130 317.000000 4.121844 0.000000 327.945953
4.114130 324.000000 4.147845 0.000000 327.081970
4.140130 342.000000 4.173844 0.000000 326.219910
4.166130 313.000000 4.199844 0.000000 325.359680
4.192130 299.000000 4.225844 0.000000 324.501282
4.218130 317.000000 4.251844 0.000000 323.644836
4.244130 324.000000 4.277844 0.000000 322.790405
4.270130 328.000000 4.303843 0.000000 321.937927
4.296130 320.000000 4.329844 0.000000 321.087402
4.322130 317.000000 4.355844 0.000000 320.239014
4.348130 324.000000 4.381844 0.000000 319.392578
4.374131 313.000000 4.407844 0.000000 318.548279
4.400130 292.000000 4.433843 0.000000 317.706177
4.426130 306.000000 4.459843 0.000000 316.866089
4.452130 317.000000 4.485843 0.000000 316.028290
4.478130 310.000000 4.511843 0.000000 315.192596
4.504130 310.000000 4.537843 0.000000 314.359100
4.530130 324.000000 4.563843 0.000000 313.527954
4.556130 317.000000 4.589843 0.000000 312.698944
4.582130 292.000000 4.615842 0.000000 311.872345
4.608130 299.000000 4.641842 0.000000 311.048004
4.634130 310.000000 4.667843 0.000000 310.225952
4.660130 317.000000 4.693842 0.000000 309.406311
4.686130 310.000000 4.719842 0.000000 308.589020
4.712130 306.000000 4.745842 0.000000 307.774170
4.738130 279.000000 4.771842 0.000000 306.961670
4.764130 276.000000 4.797842 0.000000 306.151733
4.790130 292.000000 4.823841 0.000000 305.344177
4.816131 299.000000 4.849842 0.000000 304.539124
4.842130 313.000000 4.875841 0.000000 303.736633
4.868130 296.000000 4.901841 0.000000 302.936584
4.894131 317.000000 4.927842 0.000000 302.139099
4.920130 292.000000 4.953841 0.000000 301.344238
4.946130 296.000000 4.979840 0.000000 300.551941
4.972130 306.000000 5.005840 0.000000 299.762268
4.998130 289.000000 5.031840 0.000000 298.975220
5.024130 286.000000 5.057840 0.000000 298.190826
5.050130 310.000000 5.083840 0.000000 297.409058
5.076130 306.000000 5.109840 0.000000 296.629944
5.102130 292.000000 5.135839 0.000000 295.853638
5.128130 313.000000 5.161839 0.000000 295.080017
5.154130 286.000000 5.187839 0.000000 294.309113
5.180130 286.000000 5.213839 0.000000 293.540924
5.206130 292.000000 5.239839 0.000000 292.775574
5.232130 282.000000 5.265838 0.000000 292.013000
5.258130 289.000000 5.291838 0.000000 291.253174
5.284130 282.000000 5.317838 0.000000 290.496277
5.310131 256.000000 5.343838 0.000000 289.742126
5.336131 292.000000 5.369838 0.000000 288.990906
5.362130 320.000000 5.395837 0.000000 288.242493
5.388130 262.000000 5.421837 0.000000 287.496948
5.414131 299.000000 5.447838 0.000000 286.754333
5.440131 237.000000 5.473837 0.000000 286.014648
5.466131 292.000000 5.499837 0.000000 285.277893
5.492131 292.000000 5.525837 0.456762 284.544067
5.518131 306.000000 5.551837 0.700979 283.813171
5.544131 306.000000 5.577836 0.726163 283.085327
5.570131 279.000000 5.603836 0.752750 282.360413
5.596131 269.000000 5.629836 0.780846 281.638489
5.622130 299.000000 5.655835 0.810567 280.919617
5.648130 272.000000 5.681835 0.842043 280.203735
5.674131 299.000000 5.707835 0.875418 279.490875
5.700130 279.000000 5.733834 0.910844 278.781097
5.726130 279.000000 5.759834 0.948498 278.074341
5.752131 272.000000 5.785834 0.988571 277.370728
5.778131 253.000000 5.811833 1.031275 276.670166
5.804131 289.000000 5.837834 1.076850 275.972717
5.830131 276.000000 5.863834 1.125559 275.278259
5.856131 259.000000 5.889833 1.177697 274.587097
5.882131 259.000000 5.915833 1.233598 273.898926
5.908131 246.000000 5.941833 1.293635 273.213989
5.934131 282.000000 5.967833 1.358232 272.532166
5.960131 253.000000 5.993832 1.427861 271.853516
5.986131 231.000000 6.019832 1.503066 271.177979
6.012131 282.000000 6.045832 1.584464 270.505676
6.038131 246.000000 6.071831 1.672756 269.836609
6.064131 246.000000 6.097831 1.768752 269.170715
6.090131 286.000000 6.123831 1.873380 268.507996
6.116131 282.000000 6.149830 1.987714 267.848450
6.142130 276.000000 6.175829 2.113001 267.192200
6.168130 269.000000 6.201829 2.250704 266.539215
6.194131 269.000000 6.227829 2.402525 265.889404
6.220130 259.000000 6.253829 2.570476 265.242859
6.246130 272.000000 6.279829 2.756944 264.599609
6.272130 276.000000 6.305828 2.964777 263.959656
6.298131 234.000000 6.331828 3.197393 263.322845
6.324131 231.000000 6.357828 3.458934 262.689392
6.350131 262.000000 6.383828 3.754416 262.059296
6.376131 292.000000 6.409828 4.090041 261.432373
6.402131 259.000000 6.435826 4.473449 260.808838
6.428131 259.000000 6.461826 4.914281 260.188568
6.454131 272.000000 6.487826 5.424664 259.571655
6.480131 282.000000 6.513826 6.020133 258.958069
6.506131 253.000000 6.539825 6.720868 258.347809
6.532131 240.000000 6.565825 7.553406 257.740845
6.558131 276.000000 6.591825 8.553252 257.137268
6.584131 279.000000 6.617825 9.768783 256.536987
6.610131 246.000000 6.643824 11.267191 255.940063
6.636131 234.000000 6.669824 13.144259 255.346512
6.662130 262.000000 6.695823 15.539865 254.756332
6.688130 272.000000 6.721823 18.665852 254.169479
6.714131 276.000000 6.747823 22.856441 253.585999
6.740130 296.000000 6.773822 28.701750 253.005920
6.766130 313.000000 6.799821 37.652493 252.429214
6.792130 346.000000 6.825821 54.976826 251.855911
6.818131 380.000000 6.851821 98.613098 251.285965
6.844131 433.000000 6.877821 203.613449 250.719360
6.870131 538.000000 6.903821 371.728058 250.156250
6.896131 697.000000 6.929820 490.116791 249.596497
6.922131 1037.000000 6.955819 633.697693 249.040161
6.948131 1303.000000 6.981819 1168.422485 248.487167
6.974131 955.000000 7.007819 724.120544 247.937592
7.000131 428.000000 7.033818 118.424026 247.391464
7.026131 279.000000 7.059818 -16.196688 246.848724
7.052131 259.000000 7.085817 19.286539 246.309402
7.078131 253.000000 7.111817 43.933048 245.773499
7.104131 256.000000 7.137817 42.668434 245.240967
7.130131 250.000000 7.163816 34.390511 244.711929
7.156131 246.000000 7.189816 27.125006 244.186218
7.182130 256.000000 7.215815 21.788935 243.664017
7.208130 262.000000 7.241815 17.880167 243.145172
7.234131 259.000000 7.267815 14.942637 242.629807
7.260130 253.000000 7.293814 12.679453 242.117844
7.286130 240.000000 7.319813 10.898322 241.609299
7.312131 250.000000 7.345813 9.471036 241.104172
7.338131 266.000000 7.371813 8.309409 240.602493
7.364131 240.000000 7.397813 7.351153 240.104218
7.390131 234.000000 7.423812 6.551231 239.609390
7.416131 250.000000 7.449812 5.876411 239.117981
7.442131 246.000000 7.475811 5.301830 238.630005
7.468131 231.000000 7.501811 4.808457 238.145477
7.494131 262.000000 7.527811 4.381613 237.664337
7.520131 237.000000 7.553810 4.009813 237.186661
7.546131 231.000000 7.579809 3.683921 236.712357
7.572131 240.000000 7.605809 3.396646 236.241547
7.598131 240.000000 7.631808 3.142089 235.774155
7.624131 246.000000 7.657808 2.915437 235.310120
7.650131 253.000000 7.683807 2.712736 234.849579
7.676131 237.000000 7.709807 2.530708 234.392395
7.702130 228.000000 7.735806 2.366622 233.938675
7.728130 225.000000 7.761806 2.218177 233.488388
7.754131 237.000000 7.787806 2.083437 233.041473
7.780130 243.000000 7.813805 1.960760 232.598007
7.806131 262.000000 7.839805 1.848735 232.157913
7.832131 250.000000 7.865804 1.746160 231.721252
7.858131 234.000000 7.891804 1.651995 231.287994
7.884131 228.000000 7.917803 1.565340 230.858170
7.910131 228.000000 7.943803 1.485409 230.431717
7.936131 234.000000 7.969802 1.411524 230.008682
7.962131 262.000000 7.995801 1.343086 229.589050
7.988131 228.000000 8.021801 1.279568 229.172791
8.014130 216.000000 8.047800 1.220508 228.759949
8.040130 237.000000 8.073799 1.165496 228.350510
8.066130 243.000000 8.099798 1.114167 227.944443
8.092130 240.000000 8.125798 1.066197 227.541718
8.118131 219.000000 8.151798 1.021298 227.142395
8.144130 199.000000 8.177797 0.979213 226.746445
8.170130 222.000000 8.203796 0.939710 226.353912
8.196130 253.000000 8.229796 0.902579 225.964676
8.222130 222.000000 8.255796 0.867634 225.578873
8.248130 246.000000 8.281796 0.834706 225.196350
8.274129 228.000000 8.307795 0.803642 224.817276
8.300130 262.000000 8.333795 0.774301 224.441483
8.326130 240.000000 8.359794 0.746559 224.069061
8.352130 225.000000 8.385794 0.720300 223.699997
8.378130 222.000000 8.411793 0.695422 223.334274
8.404129 216.000000 8.437792 0.225434 222.971848
8.430129 243.000000 8.463791 0.000000 222.612778
8.456129 228.000000 8.489790 0.000000 222.257034
8.482129 225.000000 8.515790 0.000000 221.904572
8.508130 237.000000 8.541790 0.000000 221.555466
8.534129 234.000000 8.567789 0.000000 221.209641
8.560130 225.000000 8.593789 0.000000 220.867111
8.586129 243.000000 8.619787 0.000000 220.527939
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