# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_AMA244B
_database_code_depnum_ccdc_archive 'CCDC 2306774'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H51 B F15 K N O4'
_chemical_formula_sum            'C50 H51 B F15 K N O4'
_chemical_formula_weight         1064.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.8532(3)
_cell_length_b                   21.0638(3)
_cell_length_c                   21.3167(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.9700(10)
_cell_angle_gamma                90
_cell_volume                     10606.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33823
_cell_measurement_theta_min      2.7780
_cell_measurement_theta_max      76.8930

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             4392

_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_min  0.81925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            69963
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_full        66.599
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9377
_reflns_number_gt                8225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+15.0349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000103(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9377
_refine_ls_number_parameters     649
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.51743(9) 0.26170(10) 0.16915(10) 0.0274(4) Uani 1 1 d . . . . .
C3 C 0.47080(10) 0.25644(11) 0.20075(11) 0.0335(5) Uani 1 1 d . . . . .
C4 C 0.41735(10) 0.23965(12) 0.17168(13) 0.0417(6) Uani 1 1 d . . . . .
C5 C 0.40867(11) 0.22697(13) 0.10759(14) 0.0465(6) Uani 1 1 d . . . . .
C6 C 0.45360(11) 0.23171(12) 0.07354(11) 0.0394(5) Uani 1 1 d . . . . .
C7 C 0.50582(10) 0.24783(10) 0.10486(10) 0.0309(5) Uani 1 1 d . . . . .
C10 C 0.57936(9) 0.34382(10) 0.29597(9) 0.0252(4) Uani 1 1 d . . . . .
C17 C 0.61447(9) 0.20498(10) 0.19867(9) 0.0261(4) Uani 1 1 d . . . . .
C18 C 0.59924(9) 0.15611(10) 0.23704(10) 0.0285(4) Uani 1 1 d . . . . .
C19 C 0.62233(10) 0.09593(10) 0.23931(11) 0.0325(5) Uani 1 1 d . . . . .
C20 C 0.66282(9) 0.08123(10) 0.20171(11) 0.0329(5) Uani 1 1 d . . . . .
C21 C 0.67949(9) 0.12723(11) 0.16262(10) 0.0310(5) Uani 1 1 d . . . . .
C22 C 0.65499(9) 0.18696(10) 0.16120(9) 0.0281(4) Uani 1 1 d . . . . .
C28 C 0.61443(9) 0.33328(10) 0.16769(9) 0.0258(4) Uani 1 1 d . . . . .
C29 C 0.58851(9) 0.37751(11) 0.12515(10) 0.0310(5) Uani 1 1 d . . . . .
C30 C 0.61662(11) 0.42563(11) 0.09817(10) 0.0365(5) Uani 1 1 d . . . . .
C31 C 0.67385(11) 0.43280(12) 0.11543(11) 0.0382(5) Uani 1 1 d . . . . .
C32 C 0.70174(10) 0.39223(11) 0.15980(10) 0.0333(5) Uani 1 1 d . . . . .
C33 C 0.67217(9) 0.34407(10) 0.18425(9) 0.0290(4) Uani 1 1 d . . . . .
C39 C 0.56888(9) 0.46037(10) 0.37450(9) 0.0272(4) Uani 1 1 d . . . . .
C40 C 0.60028(9) 0.51008(10) 0.35206(10) 0.0294(4) Uani 1 1 d . . . . .
C41 C 0.57355(10) 0.56814(11) 0.33786(10) 0.0339(5) Uani 1 1 d . . . . .
H41 H 0.594246 0.602223 0.323021 0.041 Uiso 1 1 calc R U . . .
C42 C 0.51711(10) 0.57695(11) 0.34509(10) 0.0340(5) Uani 1 1 d . . . . .
H42 H 0.499862 0.617320 0.337014 0.041 Uiso 1 1 calc R U . . .
C43 C 0.48606(10) 0.52671(11) 0.36410(10) 0.0324(5) Uani 1 1 d . . . . .
H43 H 0.447138 0.532733 0.367584 0.039 Uiso 1 1 calc R U . . .
C44 C 0.51074(9) 0.46730(10) 0.37829(9) 0.0282(4) Uani 1 1 d . . . . .
C45 C 0.62505(10) 0.39722(10) 0.46382(9) 0.0297(5) Uani 1 1 d . . . . .
C46 C 0.66058(9) 0.33688(10) 0.46089(10) 0.0298(5) Uani 1 1 d . . . . .
H46A H 0.660544 0.311739 0.500120 0.036 Uiso 1 1 calc R U . . .
H46B H 0.700195 0.348201 0.456791 0.036 Uiso 1 1 calc R U . . .
C47 C 0.63431(9) 0.29773(10) 0.40278(9) 0.0265(4) Uani 1 1 d . . . . .
C48 C 0.60267(9) 0.34873(10) 0.36147(9) 0.0262(4) Uani 1 1 d . . . . .
C50 C 0.59304(9) 0.24588(10) 0.41998(10) 0.0305(5) Uani 1 1 d . . . . .
H50A H 0.563546 0.265864 0.441838 0.037 Uiso 1 1 calc R U . . .
H50B H 0.574042 0.226034 0.380585 0.037 Uiso 1 1 calc R U . . .
C51 C 0.62342(11) 0.19424(11) 0.46286(11) 0.0373(5) Uani 1 1 d . . . . .
H51A H 0.638643 0.213024 0.504312 0.045 Uiso 1 1 calc R U . . .
H51B H 0.595973 0.160774 0.470362 0.045 Uiso 1 1 calc R U . . .
C52 C 0.67164(12) 0.16479(12) 0.43286(12) 0.0416(6) Uani 1 1 d . . . . .
H52A H 0.692312 0.134142 0.462810 0.050 Uiso 1 1 calc R U . . .
H52B H 0.655921 0.141339 0.394142 0.050 Uiso 1 1 calc R U . . .
C53 C 0.71229(10) 0.21521(11) 0.41597(11) 0.0372(5) Uani 1 1 d . . . . .
H53A H 0.742294 0.195067 0.395037 0.045 Uiso 1 1 calc R U . . .
H53B H 0.730548 0.236152 0.455125 0.045 Uiso 1 1 calc R U . . .
C54 C 0.68144(9) 0.26474(10) 0.37191(10) 0.0293(4) Uani 1 1 d . . . . .
H54A H 0.664605 0.244024 0.332017 0.035 Uiso 1 1 calc R U . . .
H54B H 0.708876 0.296949 0.361350 0.035 Uiso 1 1 calc R U . . .
C55 C 0.66224(10) 0.45408(11) 0.48521(10) 0.0353(5) Uani 1 1 d . . . . .
H55A H 0.693429 0.456639 0.459833 0.053 Uiso 1 1 calc R U . . .
H55B H 0.677634 0.449201 0.530017 0.053 Uiso 1 1 calc R U . . .
H55C H 0.639615 0.493017 0.479549 0.053 Uiso 1 1 calc R U . . .
C56 C 0.57971(10) 0.39071(11) 0.50780(10) 0.0343(5) Uani 1 1 d . . . . .
H56A H 0.556854 0.429504 0.505732 0.052 Uiso 1 1 calc R U . . .
H56B H 0.598009 0.384077 0.551374 0.052 Uiso 1 1 calc R U . . .
H56C H 0.555285 0.354381 0.494412 0.052 Uiso 1 1 calc R U . . .
C57 C 0.66091(10) 0.50164(11) 0.33866(10) 0.0330(5) Uani 1 1 d . . . . .
H57 H 0.675600 0.460694 0.358229 0.040 Uiso 1 1 calc R U . . .
C58 C 0.70064(11) 0.55514(12) 0.36651(13) 0.0419(6) Uani 1 1 d . . . . .
H58A H 0.689617 0.595017 0.344507 0.063 Uiso 1 1 calc R U . . .
H58B H 0.739688 0.544615 0.361041 0.063 Uiso 1 1 calc R U . . .
H58C H 0.697935 0.559890 0.411724 0.063 Uiso 1 1 calc R U . . .
C59 C 0.66159(11) 0.49703(12) 0.26688(11) 0.0389(5) Uani 1 1 d . . . . .
H59A H 0.636338 0.462739 0.249460 0.058 Uiso 1 1 calc R U . . .
H59B H 0.700192 0.488101 0.258524 0.058 Uiso 1 1 calc R U . . .
H59C H 0.648679 0.537303 0.246850 0.058 Uiso 1 1 calc R U . . .
C60 C 0.47266(10) 0.41247(11) 0.39231(10) 0.0329(5) Uani 1 1 d . . . . .
H60 H 0.497256 0.375185 0.406128 0.040 Uiso 1 1 calc R U . . .
C61 C 0.43717(11) 0.42806(13) 0.44528(12) 0.0408(6) Uani 1 1 d . . . . .
H61A H 0.462315 0.440788 0.483519 0.061 Uiso 1 1 calc R U . . .
H61B H 0.415526 0.390457 0.454484 0.061 Uiso 1 1 calc R U . . .
H61C H 0.411046 0.462867 0.431607 0.061 Uiso 1 1 calc R U . . .
C62 C 0.43312(10) 0.39373(12) 0.33236(12) 0.0386(5) Uani 1 1 d . . . . .
H62A H 0.409046 0.429927 0.317581 0.058 Uiso 1 1 calc R U . . .
H62B H 0.409339 0.358008 0.341826 0.058 Uiso 1 1 calc R U . . .
H62C H 0.455681 0.381244 0.299301 0.058 Uiso 1 1 calc R U . . .
C64 C 0.5736(2) 0.6260(2) 0.1615(2) 0.0972(14) Uani 1 1 d . . . . .
H64A H 0.613605 0.612480 0.164100 0.117 Uiso 1 1 calc R U . . .
H64B H 0.568033 0.645417 0.202447 0.117 Uiso 1 1 calc R U . . .
C65 C 0.5600(2) 0.6726(2) 0.1097(2) 0.0956(14) Uani 1 1 d . . . . .
H65A H 0.594641 0.693660 0.099179 0.115 Uiso 1 1 calc R U . . .
H65B H 0.533242 0.705233 0.120818 0.115 Uiso 1 1 calc R U . . .
C66 C 0.53305(18) 0.6311(2) 0.05525(18) 0.0822(12) Uani 1 1 d . . . . .
H66A H 0.506433 0.655748 0.024754 0.099 Uiso 1 1 calc R U . . .
H66B H 0.562045 0.611194 0.032605 0.099 Uiso 1 1 calc R U . . .
C67 C 0.50243(16) 0.5824(2) 0.08942(18) 0.0767(11) Uani 1 1 d . . . . .
H67A H 0.464557 0.598097 0.095947 0.092 Uiso 1 1 calc R U . . .
H67B H 0.497776 0.542308 0.064939 0.092 Uiso 1 1 calc R U . . .
B1 B 0.58303(10) 0.27525(11) 0.20175(10) 0.0254(5) Uani 1 1 d . . . . .
F12 F 0.47489(6) 0.26685(7) 0.26380(6) 0.0410(3) Uani 1 1 d . . . . .
F13 F 0.37381(7) 0.23406(9) 0.20544(9) 0.0610(5) Uani 1 1 d . . . . .
F14 F 0.54874(6) 0.25053(6) 0.06912(5) 0.0352(3) Uani 1 1 d . . . . .
F15 F 0.44604(7) 0.21967(8) 0.01081(7) 0.0526(4) Uani 1 1 d . . . . .
F16 F 0.35710(7) 0.21017(9) 0.07860(9) 0.0659(5) Uani 1 1 d . . . . .
F23 F 0.60446(6) 0.05080(6) 0.27689(7) 0.0415(3) Uani 1 1 d . . . . .
F24 F 0.68537(6) 0.02272(6) 0.20291(8) 0.0445(3) Uani 1 1 d . . . . .
F25 F 0.55802(5) 0.16507(6) 0.27384(6) 0.0333(3) Uani 1 1 d . . . . .
F26 F 0.67245(5) 0.22801(6) 0.11914(6) 0.0335(3) Uani 1 1 d . . . . .
F27 F 0.71901(6) 0.11344(7) 0.12523(6) 0.0398(3) Uani 1 1 d . . . . .
F34 F 0.53148(6) 0.37744(6) 0.10808(6) 0.0391(3) Uani 1 1 d . . . . .
F35 F 0.58822(7) 0.46548(7) 0.05566(7) 0.0521(4) Uani 1 1 d . . . . .
F36 F 0.70282(5) 0.30589(6) 0.22709(6) 0.0344(3) Uani 1 1 d . . . . .
F37 F 0.75746(6) 0.40082(7) 0.17930(7) 0.0427(3) Uani 1 1 d . . . . .
F38 F 0.70185(7) 0.48020(7) 0.09072(8) 0.0535(4) Uani 1 1 d . . . . .
N1 N 0.59779(7) 0.40294(8) 0.39619(8) 0.0265(4) Uani 1 1 d . . . . .
O1 O 0.55315(6) 0.38676(7) 0.26462(6) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.58872(6) 0.28754(7) 0.27101(6) 0.0266(3) Uani 1 1 d . . . . .
O3 O 0.53719(11) 0.57254(11) 0.14880(10) 0.0680(6) Uani 1 1 d . . . . .
K1 K 0.49787(3) 0.48068(3) 0.21615(2) 0.04619(17) Uani 1 1 d . . . . .
O4 O 0.4091(3) 0.4532(3) 0.1291(3) 0.0838(7) Uani 0.55 1 d D . P A 1
C68 C 0.3253(3) 0.4414(3) 0.0592(4) 0.0838(7) Uani 0.55 1 d D . P A 1
H68A H 0.318623 0.448161 0.012798 0.101 Uiso 0.55 1 calc R U P A 1
H68B H 0.288818 0.445456 0.076080 0.101 Uiso 0.55 1 calc R U P A 1
C69 C 0.3956(3) 0.3890(3) 0.1314(3) 0.0838(7) Uani 0.55 1 d D . P A 1
H69A H 0.380498 0.378855 0.171178 0.101 Uiso 0.55 1 calc R U P A 1
H69B H 0.429493 0.362388 0.128883 0.101 Uiso 0.55 1 calc R U P A 1
C71 C 0.3514(3) 0.3776(4) 0.0748(4) 0.0838(7) Uani 0.55 1 d D . P A 1
H71A H 0.368907 0.360798 0.038760 0.101 Uiso 0.55 1 calc R U P A 1
H71B H 0.322605 0.346960 0.085304 0.101 Uiso 0.55 1 calc R U P A 1
C73 C 0.3660(3) 0.4861(3) 0.0892(4) 0.0838(7) Uani 0.55 1 d D . P A 1
H73A H 0.382943 0.510137 0.056604 0.101 Uiso 0.55 1 calc R U P A 1
H73B H 0.347107 0.516694 0.114631 0.101 Uiso 0.55 1 calc R U P A 1
O4B O 0.4020(3) 0.4304(4) 0.1478(3) 0.0838(7) Uani 0.45 1 d . . P A 2
C73B C 0.3964(4) 0.4266(5) 0.0812(4) 0.0838(7) Uani 0.45 1 d . . P A 2
H73C H 0.419983 0.390679 0.070153 0.101 Uiso 0.45 1 calc R U P A 2
H73D H 0.412739 0.465797 0.065580 0.101 Uiso 0.45 1 calc R U P A 2
C71B C 0.3130(4) 0.3934(5) 0.1082(4) 0.0838(7) Uani 0.45 1 d . . P A 2
H71C H 0.275377 0.413151 0.108611 0.101 Uiso 0.45 1 calc R U P A 2
H71D H 0.308163 0.346767 0.106037 0.101 Uiso 0.45 1 calc R U P A 2
C68B C 0.3413(4) 0.4187(6) 0.0475(5) 0.0838(7) Uani 0.45 1 d . . P A 2
H68C H 0.339996 0.386647 0.013364 0.101 Uiso 0.45 1 calc R U P A 2
H68D H 0.324585 0.459185 0.030245 0.101 Uiso 0.45 1 calc R U P A 2
C69B C 0.3502(4) 0.4106(5) 0.1641(4) 0.0838(7) Uani 0.45 1 d . . P A 2
H69C H 0.333094 0.445313 0.186425 0.101 Uiso 0.45 1 calc R U P A 2
H69D H 0.355992 0.373692 0.193071 0.101 Uiso 0.45 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.382(3) . ?
C2 C7 1.391(3) . ?
C2 B1 1.647(3) . ?
C3 F12 1.352(3) . ?
C3 C4 1.384(3) . ?
C4 F13 1.348(3) . ?
C4 C5 1.379(4) . ?
C5 F16 1.345(3) . ?
C5 C6 1.379(4) . ?
C6 F15 1.348(3) . ?
C6 C7 1.372(3) . ?
C7 F14 1.359(3) . ?
C10 O1 1.241(3) . ?
C10 O2 1.331(2) . ?
C10 C48 1.433(3) . ?
C17 C22 1.389(3) . ?
C17 C18 1.394(3) . ?
C17 B1 1.665(3) . ?
C18 F25 1.353(3) . ?
C18 C19 1.380(3) . ?
C19 F23 1.350(3) . ?
C19 C20 1.373(3) . ?
C20 F24 1.344(3) . ?
C20 C21 1.372(3) . ?
C21 F27 1.348(3) . ?
C21 C22 1.386(3) . ?
C22 F26 1.352(2) . ?
C28 C29 1.385(3) . ?
C28 C33 1.392(3) . ?
C28 B1 1.653(3) . ?
C29 F34 1.359(3) . ?
C29 C30 1.384(3) . ?
C30 F35 1.347(3) . ?
C30 C31 1.372(4) . ?
C31 F38 1.348(3) . ?
C31 C32 1.376(4) . ?
C32 F37 1.349(3) . ?
C32 C33 1.379(3) . ?
C33 F36 1.353(2) . ?
C39 C44 1.408(3) . ?
C39 C40 1.409(3) . ?
C39 N1 1.437(3) . ?
C40 C41 1.393(3) . ?
C40 C57 1.523(3) . ?
C41 C42 1.389(3) . ?
C41 K1 3.476(2) . ?
C42 C43 1.384(3) . ?
C42 K1 3.395(2) . ?
C43 C44 1.398(3) . ?
C43 K1 3.349(2) . ?
C44 C60 1.524(3) . ?
C44 K1 3.439(2) . ?
C45 N1 1.502(3) . ?
C45 C55 1.522(3) . ?
C45 C56 1.532(3) . ?
C45 C46 1.534(3) . ?
C46 C47 1.547(3) . ?
C47 C48 1.522(3) . ?
C47 C54 1.544(3) . ?
C47 C50 1.548(3) . ?
C48 N1 1.374(3) . ?
C50 C51 1.536(3) . ?
C51 C52 1.523(3) . ?
C52 C53 1.515(4) . ?
C53 C54 1.523(3) . ?
C57 C59 1.536(3) . ?
C57 C58 1.538(3) . ?
C60 C62 1.531(3) . ?
C60 C61 1.538(3) . ?
C64 O3 1.424(5) . ?
C64 C65 1.480(5) . ?
C65 C66 1.521(7) . ?
C66 C67 1.506(5) . ?
C67 O3 1.429(4) . ?
C67 K1 3.461(3) . ?
B1 O2 1.486(3) . ?
F23 K1 2.8744(15) 4_545 ?
F34 K1 3.3453(15) . ?
O1 K1 2.5184(15) . ?
O3 K1 2.657(2) . ?
K1 O4 2.678(6) . ?
K1 O4B 2.748(8) . ?
O4 C69 1.394(7) . ?
O4 C73 1.420(7) . ?
C68 C73 1.439(8) . ?
C68 C71 1.500(8) . ?
C69 C71 1.507(7) . ?
O4B C69B 1.394(13) . ?
O4B C73B 1.409(12) . ?
C73B C68B 1.418(13) . ?
C71B C69B 1.430(12) . ?
C71B C68B 1.631(15) . ?

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 C2 C7 113.6(2) . . ?
C3 C2 B1 126.16(19) . . ?
C7 C2 B1 119.99(19) . . ?
F12 C3 C2 121.3(2) . . ?
F12 C3 C4 114.9(2) . . ?
C2 C3 C4 123.8(2) . . ?
F13 C4 C5 119.4(2) . . ?
F13 C4 C3 120.9(2) . . ?
C5 C4 C3 119.7(2) . . ?
F16 C5 C6 120.3(3) . . ?
F16 C5 C4 120.5(3) . . ?
C6 C5 C4 119.1(2) . . ?
F15 C6 C7 121.1(2) . . ?
F15 C6 C5 120.1(2) . . ?
C7 C6 C5 118.8(2) . . ?
F14 C7 C6 116.2(2) . . ?
F14 C7 C2 118.75(19) . . ?
C6 C7 C2 125.1(2) . . ?
O1 C10 O2 122.26(18) . . ?
O1 C10 C48 124.78(18) . . ?
O2 C10 C48 112.96(17) . . ?
C22 C17 C18 113.22(19) . . ?
C22 C17 B1 128.23(19) . . ?
C18 C17 B1 118.55(18) . . ?
F25 C18 C19 115.23(19) . . ?
F25 C18 C17 120.43(19) . . ?
C19 C18 C17 124.3(2) . . ?
F23 C19 C20 119.5(2) . . ?
F23 C19 C18 120.7(2) . . ?
C20 C19 C18 119.7(2) . . ?
F24 C20 C21 120.7(2) . . ?
F24 C20 C19 120.5(2) . . ?
C21 C20 C19 118.8(2) . . ?
F27 C21 C20 119.5(2) . . ?
F27 C21 C22 120.7(2) . . ?
C20 C21 C22 119.8(2) . . ?
F26 C22 C21 115.29(19) . . ?
F26 C22 C17 120.61(19) . . ?
C21 C22 C17 124.1(2) . . ?
C29 C28 C33 113.11(19) . . ?
C29 C28 B1 126.64(19) . . ?
C33 C28 B1 120.12(18) . . ?
F34 C29 C30 114.48(19) . . ?
F34 C29 C28 120.95(19) . . ?
C30 C29 C28 124.5(2) . . ?
F35 C30 C31 120.0(2) . . ?
F35 C30 C29 120.6(2) . . ?
C31 C30 C29 119.4(2) . . ?
F38 C31 C30 120.3(2) . . ?
F38 C31 C32 120.7(2) . . ?
C30 C31 C32 119.0(2) . . ?
F37 C32 C31 119.4(2) . . ?
F37 C32 C33 121.1(2) . . ?
C31 C32 C33 119.5(2) . . ?
F36 C33 C32 115.82(19) . . ?
F36 C33 C28 119.82(19) . . ?
C32 C33 C28 124.4(2) . . ?
C44 C39 C40 121.11(19) . . ?
C44 C39 N1 120.10(19) . . ?
C40 C39 N1 118.73(19) . . ?
C41 C40 C39 118.5(2) . . ?
C41 C40 C57 118.7(2) . . ?
C39 C40 C57 122.70(19) . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 K1 75.07(13) . . ?
C40 C41 K1 82.62(13) . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 K1 76.27(13) . . ?
C41 C42 K1 81.65(13) . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 K1 80.05(13) . . ?
C44 C43 K1 81.76(12) . . ?
C43 C44 C39 118.0(2) . . ?
C43 C44 C60 118.4(2) . . ?
C39 C44 C60 123.46(19) . . ?
C43 C44 K1 74.51(12) . . ?
C39 C44 K1 84.39(12) . . ?
C60 C44 K1 106.65(12) . . ?
N1 C45 C55 112.41(18) . . ?
N1 C45 C56 110.25(17) . . ?
C55 C45 C56 108.58(18) . . ?
N1 C45 C46 101.27(15) . . ?
C55 C45 C46 111.21(18) . . ?
C56 C45 C46 113.06(18) . . ?
C45 C46 C47 108.04(17) . . ?
C48 C47 C54 113.77(17) . . ?
C48 C47 C46 101.56(16) . . ?
C54 C47 C46 110.07(17) . . ?
C48 C47 C50 110.76(17) . . ?
C54 C47 C50 107.94(17) . . ?
C46 C47 C50 112.76(17) . . ?
N1 C48 C10 122.30(18) . . ?
N1 C48 C47 110.31(17) . . ?
C10 C48 C47 127.38(18) . . ?
C51 C50 C47 112.18(19) . . ?
C52 C51 C50 111.09(18) . . ?
C53 C52 C51 111.1(2) . . ?
C52 C53 C54 110.9(2) . . ?
C53 C54 C47 111.30(18) . . ?
C40 C57 C59 109.62(18) . . ?
C40 C57 C58 113.11(19) . . ?
C59 C57 C58 109.9(2) . . ?
C44 C60 C62 110.28(18) . . ?
C44 C60 C61 112.70(19) . . ?
C62 C60 C61 109.3(2) . . ?
O3 C64 C65 108.5(4) . . ?
C64 C65 C66 102.4(4) . . ?
C67 C66 C65 101.8(3) . . ?
O3 C67 C66 105.4(3) . . ?
O3 C67 K1 45.26(15) . . ?
C66 C67 K1 150.4(3) . . ?
O2 B1 C2 113.57(17) . . ?
O2 B1 C28 108.83(16) . . ?
C2 B1 C28 113.88(17) . . ?
O2 B1 C17 102.38(16) . . ?
C2 B1 C17 103.67(16) . . ?
C28 B1 C17 113.95(17) . . ?
C19 F23 K1 137.13(12) . 4_545 ?
C29 F34 K1 98.14(11) . . ?
C48 N1 C39 126.79(16) . . ?
C48 N1 C45 113.12(16) . . ?
C39 N1 C45 120.07(16) . . ?
C10 O1 K1 171.74(13) . . ?
C10 O2 B1 123.72(16) . . ?
C64 O3 C67 108.5(3) . . ?
C64 O3 K1 136.4(2) . . ?
C67 O3 K1 112.3(2) . . ?
O1 K1 O3 126.15(7) . . ?
O1 K1 O4 115.67(12) . . ?
O3 K1 O4 94.99(14) . . ?
O1 K1 O4B 105.33(16) . . ?
O3 K1 O4B 108.93(16) . . ?
O1 K1 F23 141.49(5) . 4 ?
O3 K1 F23 91.12(6) . 4 ?
O4 K1 F23 63.36(14) . 4 ?
O1 K1 F34 67.05(4) . . ?
O3 K1 F34 88.00(6) . . ?
O4 K1 F34 67.91(14) . . ?
O4B K1 F34 69.22(17) . . ?
F23 K1 F34 130.99(4) 4 . ?
O1 K1 C43 87.06(5) . . ?
O3 K1 C43 112.35(7) . . ?
O4 K1 C43 123.63(15) . . ?
O4B K1 C43 116.02(18) . . ?
F23 K1 C43 67.64(5) 4 . ?
F34 K1 C43 153.68(5) . . ?
O1 K1 C42 97.63(5) . . ?
O3 K1 C42 89.10(7) . . ?
O4 K1 C42 134.06(14) . . ?
O4B K1 C42 131.98(18) . . ?
F23 K1 C42 70.84(5) 4 . ?
F34 K1 C42 158.02(5) . . ?
C43 K1 C42 23.67(6) . . ?
O1 K1 C44 63.55(5) . . ?
O3 K1 C44 127.87(7) . . ?
O4 K1 C44 129.12(15) . . ?
O4B K1 C44 116.95(17) . . ?
F23 K1 C44 87.04(5) 4 . ?
F34 K1 C44 129.96(4) . . ?
C43 K1 C44 23.73(5) . . ?
C42 K1 C44 41.59(5) . . ?
O1 K1 C67 137.31(8) . . ?
O3 K1 C67 22.46(9) . . ?
O4 K1 C67 72.53(14) . . ?
O4B K1 C67 86.48(17) . . ?
F23 K1 C67 80.86(7) 4 . ?
F34 K1 C67 80.11(8) . . ?
C43 K1 C67 124.88(9) . . ?
C42 K1 C67 104.30(9) . . ?
C44 K1 C67 145.81(9) . . ?
O1 K1 C41 85.52(5) . . ?
O3 K1 C41 80.31(7) . . ?
O4 K1 C41 155.59(13) . . ?
O4B K1 C41 155.23(18) . . ?
F23 K1 C41 92.64(5) 4 . ?
F34 K1 C41 135.17(5) . . ?
C43 K1 C41 41.10(6) . . ?
C42 K1 C41 23.28(6) . . ?
C44 K1 C41 47.82(5) . . ?
C67 K1 C41 100.69(9) . . ?
C69 O4 C73 110.1(6) . . ?
C69 O4 K1 110.4(4) . . ?
C73 O4 K1 138.3(4) . . ?
C73 C68 C71 104.7(6) . . ?
O4 C69 C71 105.4(6) . . ?
C68 C71 C69 105.0(6) . . ?
O4 C73 C68 109.6(6) . . ?
C69B O4B C73B 105.8(8) . . ?
C69B O4B K1 133.2(6) . . ?
C73B O4B K1 120.7(6) . . ?
O4B C73B C68B 118.0(9) . . ?
C69B C71B C68B 107.6(9) . . ?
C73B C68B C71B 95.3(8) . . ?
O4B C69B C71B 109.6(8) . . ?

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.070




####################################################################### 
# 
# 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_AMA173
_database_code_depnum_ccdc_archive 'CCDC 2306777'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 B F15 N2 O2'
_chemical_formula_sum            'C42 H32 B F15 N2 O2'
_chemical_formula_weight         892.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.4874(2)
_cell_length_b                   20.6397(4)
_cell_length_c                   15.6705(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.130(2)
_cell_angle_gamma                90
_cell_volume                     3712.85(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14591
_cell_measurement_theta_min      4.2880
_cell_measurement_theta_max      79.4170

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1816

_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_min  0.61653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18464
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.284
_diffrn_reflns_theta_max         80.522
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_point_group_measured_fraction_full 0.811
_reflns_number_total             6206
_reflns_number_gt                6074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.556
_reflns_Friedel_fraction_max     0.546
_reflns_Friedel_fraction_full    0.622

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+1.8608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6206
_refine_ls_number_parameters     561
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F34 F 0.54613(13) 0.30145(6) 0.18411(8) 0.0257(3) Uani 1 1 d . . . . .
F35 F 0.46297(11) 0.34810(6) 0.32720(8) 0.0222(3) Uani 1 1 d . . . . .
F11 F 0.30994(12) 0.39213(6) 0.45081(9) 0.0253(3) Uani 1 1 d . . . . .
F15 F 0.04847(13) 0.22568(7) 0.50338(10) 0.0314(3) Uani 1 1 d . . . . .
F22 F 0.77883(12) 0.32764(7) 0.52172(9) 0.0287(3) Uani 1 1 d . . . . .
F13 F 0.44910(13) 0.18627(6) 0.54266(9) 0.0294(3) Uani 1 1 d . . . . .
F24 F 0.44630(13) 0.27563(8) 0.67810(9) 0.0317(3) Uani 1 1 d . . . . .
F12 F 0.09504(12) 0.34889(7) 0.45477(10) 0.0312(3) Uani 1 1 d . . . . .
F33 F 0.69959(14) 0.20089(7) 0.18833(9) 0.0341(3) Uani 1 1 d . . . . .
F14 F 0.22957(14) 0.14422(6) 0.54725(10) 0.0324(3) Uani 1 1 d . . . . .
F26 F 0.81605(14) 0.27569(8) 0.81196(9) 0.0378(4) Uani 1 1 d . . . . .
F37 F 0.70439(16) 0.20109(7) 0.48599(9) 0.0364(4) Uani 1 1 d . . . . .
F23 F 0.91235(13) 0.31258(8) 0.66249(10) 0.0354(4) Uani 1 1 d . . . . .
F25 F 0.58074(15) 0.25802(8) 0.81587(9) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.53445(14) 0.38768(7) 0.48396(10) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.61239(13) 0.43459(7) 0.60407(10) 0.0209(3) Uani 1 1 d . . . . .
F36 F 0.77840(19) 0.15374(9) 0.34186(11) 0.0521(5) Uani 1 1 d . . . . .
N2 N 0.44323(15) 0.53778(8) 0.51460(12) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.58961(15) 0.52951(9) 0.42979(12) 0.0184(4) Uani 1 1 d . . . . .
C44 C 0.53255(17) 0.49994(10) 0.49264(13) 0.0163(4) Uani 1 1 d . . . . .
C9 C 0.56477(17) 0.43534(10) 0.53407(13) 0.0160(4) Uani 1 1 d . . . . .
C38 C 0.35054(17) 0.53121(9) 0.58042(14) 0.0168(4) Uani 1 1 d . . . . .
C61 C 0.23047(18) 0.53190(10) 0.53314(14) 0.0189(4) Uani 1 1 d . . . . .
H61A H 0.222195 0.571733 0.498253 0.023 Uiso 1 1 calc R U . . .
H61B H 0.223344 0.494053 0.494486 0.023 Uiso 1 1 calc R U . . .
C39 C 0.36399(19) 0.46935(10) 0.63395(14) 0.0186(4) Uani 1 1 d . . . . .
H39A H 0.440714 0.469255 0.664890 0.022 Uiso 1 1 calc R U . . .
H39B H 0.359791 0.430885 0.596220 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7262(2) 0.30773(11) 0.59257(14) 0.0227(4) Uani 1 1 d . . . . .
C43 C 0.36224(19) 0.58976(10) 0.64110(15) 0.0201(4) Uani 1 1 d . . . . .
H43A H 0.439279 0.588814 0.671562 0.024 Uiso 1 1 calc R U . . .
H43B H 0.356377 0.630472 0.607819 0.024 Uiso 1 1 calc R U . . .
C28 C 0.54489(19) 0.30123(10) 0.33517(14) 0.0189(4) Uani 1 1 d . . . . .
C47 C 0.44339(19) 0.59207(10) 0.46318(15) 0.0213(4) Uani 1 1 d . . . . .
H47 H 0.389310 0.626854 0.464402 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5841(2) 0.27707(10) 0.25911(14) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.2506(2) 0.20580(11) 0.52395(15) 0.0250(5) Uani 1 1 d . . . . .
C59 C 0.14624(19) 0.58864(11) 0.65815(15) 0.0223(4) Uani 1 1 d . . . . .
H59A H 0.138501 0.628957 0.624179 0.027 Uiso 1 1 calc R U . . .
H59B H 0.083413 0.587994 0.699709 0.027 Uiso 1 1 calc R U . . .
C30 C 0.6626(2) 0.22666(11) 0.26055(15) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.3632(2) 0.22907(10) 0.52197(14) 0.0227(4) Uani 1 1 d . . . . .
C46 C 0.53290(19) 0.58723(10) 0.41133(15) 0.0225(4) Uani 1 1 d . . . . .
H46 H 0.553762 0.617909 0.369370 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5614(2) 0.28198(11) 0.66814(15) 0.0240(5) Uani 1 1 d . . . . .
C60 C 0.13432(18) 0.52954(10) 0.59872(15) 0.0214(4) Uani 1 1 d . . . . .
H60 H 0.056294 0.530370 0.568242 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1585(2) 0.24648(12) 0.50206(15) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.2968(2) 0.33054(10) 0.47769(14) 0.0216(4) Uani 1 1 d . . . . .
C20 C 0.6301(2) 0.27342(11) 0.74211(16) 0.0279(5) Uani 1 1 d . . . . .
C19 C 0.7489(2) 0.28269(12) 0.74042(15) 0.0286(5) Uani 1 1 d . . . . .
C16 C 0.6059(2) 0.29849(10) 0.59016(14) 0.0214(4) Uani 1 1 d . . . . .
C27 C 0.5825(2) 0.28015(10) 0.41588(15) 0.0206(4) Uani 1 1 d . . . . .
C42 C 0.26521(19) 0.58742(11) 0.70592(15) 0.0222(4) Uani 1 1 d . . . . .
H42 H 0.272215 0.625689 0.744912 0.027 Uiso 1 1 calc R U . . .
C49 C 0.69920(18) 0.50808(11) 0.38668(14) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.1829(2) 0.30901(11) 0.47811(15) 0.0243(5) Uani 1 1 d . . . . .
C31 C 0.7009(3) 0.20282(12) 0.33892(17) 0.0314(6) Uani 1 1 d . . . . .
C32 C 0.6611(2) 0.22901(11) 0.41316(15) 0.0263(5) Uani 1 1 d . . . . .
C53 C 0.8616(2) 0.54483(13) 0.29582(18) 0.0317(5) Uani 1 1 d . . . . .
H53 H 0.894327 0.582656 0.264849 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3926(2) 0.29220(10) 0.50184(14) 0.0210(4) Uani 1 1 d . . . . .
C40 C 0.2661(2) 0.46653(11) 0.69806(15) 0.0226(4) Uani 1 1 d . . . . .
H40 H 0.274037 0.425745 0.732237 0.027 Uiso 1 1 calc R U . . .
C51 C 0.7816(2) 0.43291(13) 0.27974(17) 0.0320(5) Uani 1 1 d . . . . .
H51 H 0.763430 0.396904 0.238681 0.038 Uiso 1 1 calc R U . . .
C41 C 0.2769(2) 0.52482(11) 0.75825(15) 0.0242(5) Uani 1 1 d . . . . .
H41A H 0.353466 0.523887 0.789448 0.029 Uiso 1 1 calc R U . . .
H41B H 0.215188 0.523004 0.800593 0.029 Uiso 1 1 calc R U . . .
C62 C 0.1469(2) 0.46705(11) 0.65049(16) 0.0243(5) Uani 1 1 d . . . . .
H62A H 0.140155 0.429138 0.611912 0.029 Uiso 1 1 calc R U . . .
H62B H 0.084135 0.464332 0.691946 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7979(2) 0.30068(11) 0.66505(16) 0.0266(5) Uani 1 1 d . . . . .
C54 C 0.7491(2) 0.56618(12) 0.33879(18) 0.0294(5) Uani 1 1 d . . . . .
H54A H 0.766530 0.602026 0.379256 0.035 Uiso 1 1 calc R U . . .
H54B H 0.691439 0.581820 0.295014 0.035 Uiso 1 1 calc R U . . .
C58 C 0.8714(2) 0.40977(13) 0.34824(18) 0.0317(5) Uani 1 1 d . . . . .
H58A H 0.839344 0.372546 0.379572 0.038 Uiso 1 1 calc R U . . .
H58B H 0.942974 0.395238 0.320654 0.038 Uiso 1 1 calc R U . . .
C56 C 0.9008(2) 0.46446(14) 0.41047(17) 0.0314(5) Uani 1 1 d . . . . .
H56 H 0.959610 0.448758 0.454399 0.038 Uiso 1 1 calc R U . . .
C57 C 0.9509(2) 0.52182(14) 0.36331(19) 0.0352(6) Uani 1 1 d . . . . .
H57A H 1.023602 0.508824 0.335890 0.042 Uiso 1 1 calc R U . . .
H57B H 0.969596 0.557350 0.403995 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6698(2) 0.45392(13) 0.32344(17) 0.0291(5) Uani 1 1 d . . . . .
H50A H 0.611442 0.469314 0.280014 0.035 Uiso 1 1 calc R U . . .
H50B H 0.636334 0.416607 0.353730 0.035 Uiso 1 1 calc R U . . .
C52 C 0.8319(2) 0.49118(15) 0.23155(17) 0.0345(6) Uani 1 1 d . . . . .
H52A H 0.902831 0.477868 0.202106 0.041 Uiso 1 1 calc R U . . .
H52B H 0.774033 0.507084 0.188081 0.041 Uiso 1 1 calc R U . . .
C55 C 0.7898(2) 0.48547(12) 0.45498(16) 0.0263(5) Uani 1 1 d . . . . .
H55A H 0.758405 0.448678 0.487498 0.032 Uiso 1 1 calc R U . . .
H55B H 0.808020 0.521220 0.495432 0.032 Uiso 1 1 calc R U . . .
B1 B 0.5302(2) 0.31435(11) 0.50151(16) 0.0203(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F34 C29 1.337(2) . ?
F35 C28 1.352(2) . ?
F11 C2 1.349(3) . ?
F15 C4 1.336(3) . ?
F22 C17 1.348(3) . ?
F13 C6 1.355(3) . ?
F24 C21 1.344(3) . ?
F12 C3 1.342(3) . ?
F33 C30 1.334(3) . ?
F14 C5 1.347(3) . ?
F26 C19 1.345(3) . ?
F37 C32 1.356(3) . ?
F23 C18 1.340(3) . ?
F25 C20 1.345(3) . ?
O1 C9 1.298(3) . ?
O1 B1 1.540(3) . ?
O2 C9 1.207(3) . ?
F36 C31 1.348(3) . ?
N2 C44 1.344(3) . ?
N2 C47 1.380(3) . ?
N2 C38 1.516(3) . ?
N1 C44 1.349(3) . ?
N1 C46 1.383(3) . ?
N1 C49 1.517(3) . ?
C44 C9 1.523(3) . ?
C38 C39 1.532(3) . ?
C38 C43 1.540(3) . ?
C38 C61 1.541(3) . ?
C61 C60 1.537(3) . ?
C39 C40 1.536(3) . ?
C17 C18 1.386(3) . ?
C17 C16 1.393(3) . ?
C43 C42 1.536(3) . ?
C28 C29 1.383(3) . ?
C28 C27 1.391(3) . ?
C47 C46 1.338(3) . ?
C29 C30 1.377(3) . ?
C5 C6 1.381(4) . ?
C5 C4 1.383(3) . ?
C59 C42 1.534(3) . ?
C59 C60 1.538(3) . ?
C30 C31 1.380(3) . ?
C6 C1 1.386(3) . ?
C21 C16 1.385(3) . ?
C21 C20 1.389(3) . ?
C60 C62 1.528(3) . ?
C4 C3 1.376(4) . ?
C2 C3 1.382(3) . ?
C2 C1 1.397(3) . ?
C20 C19 1.379(4) . ?
C19 C18 1.378(4) . ?
C16 B1 1.644(3) . ?
C27 C32 1.391(3) . ?
C27 B1 1.650(3) . ?
C42 C41 1.534(3) . ?
C49 C50 1.523(3) . ?
C49 C54 1.537(3) . ?
C49 C55 1.537(3) . ?
C31 C32 1.376(4) . ?
C53 C57 1.522(4) . ?
C53 C52 1.527(4) . ?
C53 C54 1.543(3) . ?
C1 B1 1.645(4) . ?
C40 C41 1.531(3) . ?
C40 C62 1.535(3) . ?
C51 C58 1.536(4) . ?
C51 C50 1.540(3) . ?
C51 C52 1.543(4) . ?
C58 C56 1.522(4) . ?
C56 C57 1.520(4) . ?
C56 C55 1.539(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 B1 130.27(17) . . ?
C44 N2 C47 107.73(17) . . ?
C44 N2 C38 133.18(17) . . ?
C47 N2 C38 119.09(17) . . ?
C44 N1 C46 107.73(18) . . ?
C44 N1 C49 128.84(17) . . ?
C46 N1 C49 123.39(18) . . ?
N2 C44 N1 108.68(17) . . ?
N2 C44 C9 125.12(18) . . ?
N1 C44 C9 126.19(18) . . ?
O2 C9 O1 129.96(19) . . ?
O2 C9 C44 119.55(18) . . ?
O1 C9 C44 110.48(17) . . ?
N2 C38 C39 112.83(16) . . ?
N2 C38 C43 107.60(16) . . ?
C39 C38 C43 108.12(17) . . ?
N2 C38 C61 108.10(16) . . ?
C39 C38 C61 109.94(16) . . ?
C43 C38 C61 110.21(16) . . ?
C60 C61 C38 109.31(17) . . ?
C38 C39 C40 109.16(17) . . ?
F22 C17 C18 115.8(2) . . ?
F22 C17 C16 119.60(19) . . ?
C18 C17 C16 124.5(2) . . ?
C42 C43 C38 109.55(17) . . ?
F35 C28 C29 115.22(18) . . ?
F35 C28 C27 119.97(19) . . ?
C29 C28 C27 124.80(19) . . ?
C46 C47 N2 108.16(19) . . ?
F34 C29 C30 119.4(2) . . ?
F34 C29 C28 121.08(19) . . ?
C30 C29 C28 119.5(2) . . ?
F14 C5 C6 120.8(2) . . ?
F14 C5 C4 119.8(2) . . ?
C6 C5 C4 119.4(2) . . ?
C42 C59 C60 109.89(17) . . ?
F33 C30 C29 121.1(2) . . ?
F33 C30 C31 120.8(2) . . ?
C29 C30 C31 118.1(2) . . ?
F13 C6 C5 116.3(2) . . ?
F13 C6 C1 119.1(2) . . ?
C5 C6 C1 124.7(2) . . ?
C47 C46 N1 107.70(19) . . ?
F24 C21 C16 121.6(2) . . ?
F24 C21 C20 114.9(2) . . ?
C16 C21 C20 123.4(2) . . ?
C62 C60 C61 109.00(18) . . ?
C62 C60 C59 110.1(2) . . ?
C61 C60 C59 109.25(17) . . ?
F15 C4 C3 120.5(2) . . ?
F15 C4 C5 121.1(2) . . ?
C3 C4 C5 118.4(2) . . ?
F11 C2 C3 114.94(19) . . ?
F11 C2 C1 121.5(2) . . ?
C3 C2 C1 123.6(2) . . ?
F25 C20 C19 119.9(2) . . ?
F25 C20 C21 120.2(2) . . ?
C19 C20 C21 119.9(2) . . ?
F26 C19 C18 120.3(2) . . ?
F26 C19 C20 120.4(2) . . ?
C18 C19 C20 119.3(2) . . ?
C21 C16 C17 114.1(2) . . ?
C21 C16 B1 126.4(2) . . ?
C17 C16 B1 119.3(2) . . ?
C32 C27 C28 112.9(2) . . ?
C32 C27 B1 127.3(2) . . ?
C28 C27 B1 119.70(18) . . ?
C41 C42 C59 109.51(18) . . ?
C41 C42 C43 109.17(18) . . ?
C59 C42 C43 109.39(18) . . ?
N1 C49 C50 109.66(18) . . ?
N1 C49 C54 108.72(17) . . ?
C50 C49 C54 109.4(2) . . ?
N1 C49 C55 109.27(18) . . ?
C50 C49 C55 110.97(19) . . ?
C54 C49 C55 108.76(19) . . ?
F12 C3 C4 119.4(2) . . ?
F12 C3 C2 120.2(2) . . ?
C4 C3 C2 120.3(2) . . ?
F36 C31 C32 120.4(2) . . ?
F36 C31 C30 119.1(2) . . ?
C32 C31 C30 120.5(2) . . ?
F37 C32 C31 114.9(2) . . ?
F37 C32 C27 121.0(2) . . ?
C31 C32 C27 124.1(2) . . ?
C57 C53 C52 111.1(2) . . ?
C57 C53 C54 109.9(2) . . ?
C52 C53 C54 109.0(2) . . ?
C6 C1 C2 113.4(2) . . ?
C6 C1 B1 120.31(19) . . ?
C2 C1 B1 126.12(19) . . ?
C41 C40 C62 110.15(19) . . ?
C41 C40 C39 109.17(18) . . ?
C62 C40 C39 110.09(19) . . ?
C58 C51 C50 109.0(2) . . ?
C58 C51 C52 109.3(2) . . ?
C50 C51 C52 109.4(2) . . ?
C40 C41 C42 109.22(18) . . ?
C60 C62 C40 109.21(18) . . ?
F23 C18 C19 120.5(2) . . ?
F23 C18 C17 120.7(2) . . ?
C19 C18 C17 118.8(2) . . ?
C49 C54 C53 108.90(19) . . ?
C56 C58 C51 110.2(2) . . ?
C57 C56 C58 110.2(2) . . ?
C57 C56 C55 109.6(2) . . ?
C58 C56 C55 109.3(2) . . ?
C56 C57 C53 108.9(2) . . ?
C49 C50 C51 109.1(2) . . ?
C53 C52 C51 108.7(2) . . ?
C49 C55 C56 108.73(19) . . ?
O1 B1 C16 109.10(17) . . ?
O1 B1 C1 108.11(17) . . ?
C16 B1 C1 114.86(19) . . ?
O1 B1 C27 105.09(18) . . ?
C16 B1 C27 113.86(18) . . ?
C1 B1 C27 105.24(17) . . ?

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_AMA198
_database_code_depnum_ccdc_archive 'CCDC 2306775'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;




_cell_length_a                   12.05830(10)
_cell_length_b                   16.61380(10)
_cell_length_c                   21.2222(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.5690(10)
_cell_angle_gamma                90
_cell_volume                     4223.62(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C47 H36 B1 F15 N2 O2 
# Dc =      1.50 Fooo =   1952.00 Mu =     12.04 M =    956.60
# Found Formula = C46 H36 B1 F15 N2 O2 
# Dc =      1.49 FOOO =   1928.00 Mu =     11.96 M =    944.58

_chemical_formula_sum            'C46 H36 B F15 N2 O2'
_chemical_formula_moiety         'C46 H36 B F15 N2 O2'
_chemical_compound_source        .
_chemical_formula_weight         944.58


_cell_measurement_reflns_used    33785
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      80.04
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.485


# Non-dispersive F(000): 
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    1.196

# Sheldrick geometric approximatio 0.91 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.98

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       
; 
 CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)
;
_computing_data_reduction        
; 
 CrysAlisPro 1.171.41.120a (Rigaku OD, 2021) 
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            77348
_diffrn_reflns_av_unetI/netI     0.058
_reflns_number_total             9171
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9171 
# Theoretical number of reflections is about 18518 


_diffrn_reflns_theta_min         3.387
_diffrn_reflns_theta_max         80.446
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        78.838
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              27




_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.31
_refine_diff_density_max         0.34


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 

_refine_ls_number_restraints     0
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9170

_refine_ls_wR_factor_ref         0.1088
_refine_ls_goodness_of_fit_ref   0.9784
_refine_ls_shift/su_max          0.0006115
_refine_ls_shift/su_mean         0.0000733


# Computed with I/sigma = -10 

_refine_ls_R_factor_all          0.0458
_refine_ls_wR_factor_all         0.1088

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7764
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.1028


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.33P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
F24 F 0.54057(7) 0.63295(5) 0.39080(4) 0.0264 1.0000 Uani . . . . . .
F25 F 0.79332(7) 0.78830(6) 0.28616(4) 0.0295 1.0000 Uani . . . . . .
F33 F 0.65073(8) 0.69796(5) 0.18681(4) 0.0312 1.0000 Uani . . . . . .
F22 F 0.71115(8) 0.56861(5) 0.46387(4) 0.0312 1.0000 Uani . . . . . .
F13 F 0.63734(7) 0.87680(5) 0.37417(5) 0.0309 1.0000 Uani . . . . . .
F35 F 0.48638(8) 0.92960(6) 0.26790(5) 0.0324 1.0000 Uani . . . . . .
F23 F 0.92468(8) 0.61391(6) 0.45055(4) 0.0339 1.0000 Uani . . . . . .
F26 F 0.96157(8) 0.72378(6) 0.36106(5) 0.0360 1.0000 Uani . . . . . .
F11 F 0.30555(8) 0.72325(6) 0.33135(5) 0.0360 1.0000 Uani . . . . . .
F34 F 0.69217(9) 0.78251(7) 0.08497(5) 0.0394 1.0000 Uani . . . . . .
F36 F 0.53264(9) 1.01230(6) 0.16831(5) 0.0388 1.0000 Uani . . . . . .
F37 F 0.63229(9) 0.94054(6) 0.07397(5) 0.0405 1.0000 Uani . . . . . .
O1 O 0.47768(8) 0.67662(6) 0.26712(5) 0.0221 1.0000 Uani . . . . . .
F14 F 0.55829(9) 0.93944(6) 0.47538(5) 0.0434 1.0000 Uani . . . . . .
F12 F 0.22770(9) 0.78930(7) 0.43041(6) 0.0462 1.0000 Uani . . . . . .
F15 F 0.35285(10) 0.89544(7) 0.50623(5) 0.0466 1.0000 Uani . . . . . .
O2 O 0.34953(9) 0.74446(6) 0.20150(5) 0.0277 1.0000 Uani . . . . . .
N2 N 0.24553(10) 0.59717(7) 0.16517(5) 0.0199 1.0000 Uani . . . . . .
N1 N 0.34748(10) 0.53252(7) 0.23947(5) 0.0205 1.0000 Uani . . . . . .
C44 C 0.33248(11) 0.60470(8) 0.21067(6) 0.0196 1.0000 Uani . . . . . .
C9 C 0.38960(12) 0.68409(8) 0.22626(6) 0.0211 1.0000 Uani . . . . . .
C17 C 0.64388(12) 0.65476(9) 0.37937(7) 0.0223 1.0000 Uani . . . . . .
C16 C 0.65674(12) 0.71151(8) 0.33233(7) 0.0213 1.0000 Uani . . . . . .
C38 C 0.19965(12) 0.65649(8) 0.11876(6) 0.0210 1.0000 Uani . . . . . .
C21 C 0.76727(13) 0.73224(9) 0.32823(7) 0.0241 1.0000 Uani . . . . . .
C27 C 0.56846(12) 0.80870(9) 0.23374(7) 0.0225 1.0000 Uani . . . . . .
C49 C 0.43313(12) 0.50558(8) 0.28905(7) 0.0229 1.0000 Uani . . . . . .
C46 C 0.26734(12) 0.47992(9) 0.21241(7) 0.0239 1.0000 Uani . . . . . .
H46 H 0.2582 0.4254 0.2242 0.0285 1.0000 Uiso . . . . . .
C39 C 0.25221(12) 0.66675(9) 0.06413(7) 0.0237 1.0000 Uani . . . . . .
C18 C 0.73126(13) 0.62059(9) 0.41829(7) 0.0250 1.0000 Uani . . . . . .
C43 C 0.10193(12) 0.69557(9) 0.13060(7) 0.0233 1.0000 Uani . . . . . .
C6 C 0.53444(13) 0.85305(9) 0.38652(7) 0.0264 1.0000 Uani . . . . . .
C47 C 0.20425(12) 0.52015(9) 0.16604(7) 0.0230 1.0000 Uani . . . . . .
H47 H 0.1428 0.4992 0.1390 0.0274 1.0000 Uiso . . . . . .
C1 C 0.47748(12) 0.79583(9) 0.34734(7) 0.0239 1.0000 Uani . . . . . .
C50 C 0.40030(13) 0.49000(9) 0.34871(7) 0.0249 1.0000 Uani . . . . . .
C32 C 0.54005(12) 0.88935(9) 0.22512(7) 0.0248 1.0000 Uani . . . . . .
C20 C 0.85689(12) 0.69995(9) 0.36660(7) 0.0261 1.0000 Uani . . . . . .
C42 C 0.05288(13) 0.74587(9) 0.08269(7) 0.0262 1.0000 Uani . . . . . .
H42 H -0.0148 0.7728 0.0882 0.0314 1.0000 Uiso . . . . . .
C28 C 0.61943(12) 0.77617(9) 0.18408(7) 0.0252 1.0000 Uani . . . . . .
C19 C 0.83916(13) 0.64345(9) 0.41211(7) 0.0264 1.0000 Uani . . . . . .
C30 C 0.61137(13) 0.89834(10) 0.12489(8) 0.0302 1.0000 Uani . . . . . .
C31 C 0.56160(13) 0.93418(9) 0.17277(8) 0.0290 1.0000 Uani . . . . . .
C40 C 0.20046(13) 0.71871(9) 0.01843(7) 0.0267 1.0000 Uani . . . . . .
H40 H 0.2336 0.7280 -0.0194 0.0317 1.0000 Uiso . . . . . .
C54 C 0.53964(13) 0.48935(9) 0.27155(7) 0.0252 1.0000 Uani . . . . . .
C41 C 0.10111(13) 0.75703(9) 0.02735(7) 0.0272 1.0000 Uani . . . . . .
H41 H 0.0661 0.7913 -0.0048 0.0325 1.0000 Uiso . . . . . .
C2 C 0.37288(13) 0.77731(9) 0.36455(7) 0.0275 1.0000 Uani . . . . . .
C29 C 0.64136(13) 0.81793(10) 0.13071(7) 0.0290 1.0000 Uani . . . . . .
C55 C 0.28501(13) 0.50848(10) 0.36718(7) 0.0280 1.0000 Uani . . . . . .
H55 H 0.2415 0.5368 0.3308 0.0335 1.0000 Uiso . . . . . .
C58 C 0.57081(13) 0.50605(9) 0.20525(8) 0.0283 1.0000 Uani . . . . . .
H58 H 0.5352 0.5583 0.1907 0.0338 1.0000 Uiso . . . . . .
C52 C 0.58651(14) 0.43819(9) 0.37830(8) 0.0300 1.0000 Uani . . . . . .
H52 H 0.6397 0.4144 0.4092 0.0358 1.0000 Uiso . . . . . .
C53 C 0.61577(13) 0.45543(9) 0.31833(8) 0.0297 1.0000 Uani . . . . . .
H53 H 0.6894 0.4438 0.3091 0.0353 1.0000 Uiso . . . . . .
C64 C 0.05434(13) 0.69005(10) 0.19350(8) 0.0284 1.0000 Uani . . . . . .
H64 H 0.0992 0.6494 0.2202 0.0339 1.0000 Uiso . . . . . .
C51 C 0.48071(14) 0.45549(9) 0.39332(7) 0.0282 1.0000 Uani . . . . . .
H51 H 0.4622 0.4437 0.4347 0.0336 1.0000 Uiso . . . . . .
C5 C 0.49538(14) 0.88702(9) 0.43891(8) 0.0313 1.0000 Uani . . . . . .
C61 C 0.35987(13) 0.62351(11) 0.05346(7) 0.0300 1.0000 Uani . . . . . .
H61 H 0.3942 0.6032 0.0956 0.0357 1.0000 Uiso . . . . . .
C4 C 0.39168(15) 0.86526(10) 0.45453(8) 0.0339 1.0000 Uani . . . . . .
C3 C 0.32924(14) 0.81058(10) 0.41650(8) 0.0324 1.0000 Uani . . . . . .
C57 C 0.22349(14) 0.43046(11) 0.37979(8) 0.0334 1.0000 Uani . . . . . .
H571 H 0.2109 0.3991 0.3405 0.0501 1.0000 Uiso . . . . . .
H572 H 0.1515 0.4435 0.3945 0.0501 1.0000 Uiso . . . . . .
H573 H 0.2686 0.3989 0.4123 0.0501 1.0000 Uiso . . . . . .
C60 C 0.69655(14) 0.51499(11) 0.20331(9) 0.0371 1.0000 Uani . . . . . .
H601 H 0.7264 0.5545 0.2351 0.0555 1.0000 Uiso . . . . . .
H602 H 0.7108 0.5333 0.1611 0.0555 1.0000 Uiso . . . . . .
H603 H 0.7330 0.4629 0.2124 0.0555 1.0000 Uiso . . . . . .
C66 C 0.06842(16) 0.77150(11) 0.22739(8) 0.0358 1.0000 Uani . . . . . .
H661 H 0.1472 0.7874 0.2315 0.0537 1.0000 Uiso . . . . . .
H662 H 0.0437 0.7670 0.2697 0.0537 1.0000 Uiso . . . . . .
H663 H 0.0234 0.8122 0.2028 0.0537 1.0000 Uiso . . . . . .
C59 C 0.52488(15) 0.44101(11) 0.15804(8) 0.0351 1.0000 Uani . . . . . .
H591 H 0.5582 0.3890 0.1710 0.0527 1.0000 Uiso . . . . . .
H592 H 0.5433 0.4548 0.1156 0.0527 1.0000 Uiso . . . . . .
H593 H 0.4435 0.4379 0.1575 0.0527 1.0000 Uiso . . . . . .
C56 C 0.29224(17) 0.56450(11) 0.42516(8) 0.0372 1.0000 Uani . . . . . .
H561 H 0.3314 0.5370 0.4620 0.0556 1.0000 Uiso . . . . . .
H562 H 0.2166 0.5788 0.4341 0.0556 1.0000 Uiso . . . . . .
H563 H 0.3328 0.6136 0.4163 0.0556 1.0000 Uiso . . . . . .
B1 B 0.54347(14) 0.75095(10) 0.29320(8) 0.0216 1.0000 Uani . . . . . .
C65 C -0.06673(17) 0.66210(14) 0.18579(10) 0.0480 1.0000 Uani . . . . . .
H651 H -0.1130 0.7016 0.1604 0.0719 1.0000 Uiso . . . . . .
H652 H -0.0930 0.6569 0.2276 0.0719 1.0000 Uiso . . . . . .
H653 H -0.0724 0.6098 0.1642 0.0719 1.0000 Uiso . . . . . .
C63 C 0.33611(18) 0.55122(15) 0.01081(13) 0.0592 1.0000 Uani . . . . . .
H631 H 0.2835 0.5154 0.0290 0.0885 1.0000 Uiso . . . . . .
H632 H 0.4057 0.5223 0.0069 0.0885 1.0000 Uiso . . . . . .
H633 H 0.3032 0.5692 -0.0313 0.0885 1.0000 Uiso . . . . . .
C62 C 0.44401(18) 0.67894(16) 0.02783(15) 0.0648 1.0000 Uani . . . . . .
H621 H 0.4171 0.6944 -0.0157 0.0974 1.0000 Uiso . . . . . .
H622 H 0.5158 0.6512 0.0287 0.0974 1.0000 Uiso . . . . . .
H623 H 0.4535 0.7274 0.0545 0.0974 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F24 . C17 . 1.3458(17) yes
F25 . C21 . 1.3518(17) yes
F33 . C28 . 1.3525(17) yes
F22 . C18 . 1.3393(17) yes
F13 . C6 . 1.3559(18) yes
F35 . C32 . 1.3508(18) yes
F23 . C19 . 1.3332(16) yes
F26 . C20 . 1.3409(18) yes
F11 . C2 . 1.3533(18) yes
F34 . C29 . 1.3416(19) yes
F36 . C31 . 1.3445(18) yes
F37 . C30 . 1.3363(17) yes
O1 . C9 . 1.2980(17) yes
O1 . B1 . 1.5363(18) yes
F14 . C5 . 1.3411(19) yes
F12 . C3 . 1.3393(19) yes
F15 . C4 . 1.3386(19) yes
O2 . C9 . 1.2074(18) yes
N2 . C44 . 1.3475(17) yes
N2 . C38 . 1.4569(17) yes
N2 . C47 . 1.3739(18) yes
N1 . C44 . 1.3486(18) yes
N1 . C49 . 1.4578(17) yes
N1 . C46 . 1.3786(18) yes
C44 . C9 . 1.5071(19) yes
C17 . C16 . 1.395(2) yes
C17 . C18 . 1.384(2) yes
C16 . C21 . 1.389(2) yes
C16 . B1 . 1.651(2) yes
C38 . C39 . 1.394(2) yes
C38 . C43 . 1.393(2) yes
C21 . C20 . 1.385(2) yes
C27 . C32 . 1.390(2) yes
C27 . C28 . 1.389(2) yes
C27 . B1 . 1.640(2) yes
C49 . C50 . 1.394(2) yes
C49 . C54 . 1.403(2) yes
C46 . H46 . 0.950 no
C46 . C47 . 1.350(2) yes
C39 . C40 . 1.392(2) yes
C39 . C61 . 1.523(2) yes
C18 . C19 . 1.376(2) yes
C43 . C42 . 1.394(2) yes
C43 . C64 . 1.515(2) yes
C6 . C1 . 1.392(2) yes
C6 . C5 . 1.377(2) yes
C47 . H47 . 0.950 no
C1 . C2 . 1.387(2) yes
C1 . B1 . 1.649(2) yes
C50 . C55 . 1.518(2) yes
C50 . C51 . 1.398(2) yes
C32 . C31 . 1.387(2) yes
C20 . C19 . 1.381(2) yes
C42 . H42 . 0.950 no
C42 . C41 . 1.381(2) yes
C28 . C29 . 1.379(2) yes
C30 . C31 . 1.374(2) yes
C30 . C29 . 1.386(2) yes
C40 . H40 . 0.950 no
C40 . C41 . 1.388(2) yes
C54 . C58 . 1.523(2) yes
C54 . C53 . 1.392(2) yes
C41 . H41 . 0.950 no
C2 . C3 . 1.390(2) yes
C55 . H55 . 1.000 no
C55 . C57 . 1.532(2) yes
C55 . C56 . 1.537(2) yes
C58 . H58 . 1.001 no
C58 . C60 . 1.529(2) yes
C58 . C59 . 1.533(2) yes
C52 . H52 . 0.950 no
C52 . C53 . 1.389(2) yes
C52 . C51 . 1.380(2) yes
C53 . H53 . 0.951 no
C64 . H64 . 1.000 no
C64 . C66 . 1.533(2) yes
C64 . C65 . 1.523(2) yes
C51 . H51 . 0.950 no
C5 . C4 . 1.378(3) yes
C61 . H61 . 1.000 no
C61 . C63 . 1.511(3) yes
C61 . C62 . 1.516(3) yes
C4 . C3 . 1.380(3) yes
C57 . H571 . 0.981 no
C57 . H572 . 0.980 no
C57 . H573 . 0.979 no
C60 . H601 . 0.980 no
C60 . H602 . 0.981 no
C60 . H603 . 0.980 no
C66 . H661 . 0.980 no
C66 . H662 . 0.981 no
C66 . H663 . 0.979 no
C59 . H591 . 0.979 no
C59 . H592 . 0.979 no
C59 . H593 . 0.981 no
C56 . H561 . 0.979 no
C56 . H562 . 0.982 no
C56 . H563 . 0.980 no
C65 . H651 . 0.981 no
C65 . H652 . 0.980 no
C65 . H653 . 0.980 no
C63 . H631 . 0.980 no
C63 . H632 . 0.979 no
C63 . H633 . 0.981 no
C62 . H621 . 0.977 no
C62 . H622 . 0.979 no
C62 . H623 . 0.983 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 . O1 . B1 . 120.87(11) yes
C44 . N2 . C38 . 128.75(12) yes
C44 . N2 . C47 . 109.28(11) yes
C38 . N2 . C47 . 121.93(11) yes
C44 . N1 . C49 . 130.34(12) yes
C44 . N1 . C46 . 108.87(11) yes
C49 . N1 . C46 . 120.73(11) yes
N1 . C44 . N2 . 107.18(12) yes
N1 . C44 . C9 . 130.12(12) yes
N2 . C44 . C9 . 122.48(12) yes
C44 . C9 . O1 . 112.43(12) yes
C44 . C9 . O2 . 118.78(12) yes
O1 . C9 . O2 . 128.78(13) yes
F24 . C17 . C16 . 119.49(12) yes
F24 . C17 . C18 . 116.04(13) yes
C16 . C17 . C18 . 124.41(14) yes
C17 . C16 . C21 . 113.49(13) yes
C17 . C16 . B1 . 118.36(13) yes
C21 . C16 . B1 . 127.93(13) yes
N2 . C38 . C39 . 118.12(13) yes
N2 . C38 . C43 . 117.19(12) yes
C39 . C38 . C43 . 124.57(13) yes
F25 . C21 . C16 . 120.62(13) yes
F25 . C21 . C20 . 115.51(13) yes
C16 . C21 . C20 . 123.85(14) yes
C32 . C27 . C28 . 113.52(13) yes
C32 . C27 . B1 . 126.94(14) yes
C28 . C27 . B1 . 119.50(13) yes
N1 . C49 . C50 . 117.47(13) yes
N1 . C49 . C54 . 117.54(13) yes
C50 . C49 . C54 . 124.65(13) yes
N1 . C46 . H46 . 126.3 no
N1 . C46 . C47 . 107.43(12) yes
H46 . C46 . C47 . 126.3 no
C38 . C39 . C40 . 116.44(14) yes
C38 . C39 . C61 . 122.84(13) yes
C40 . C39 . C61 . 120.72(13) yes
C17 . C18 . F22 . 120.47(14) yes
C17 . C18 . C19 . 119.57(14) yes
F22 . C18 . C19 . 119.87(13) yes
C38 . C43 . C42 . 116.41(14) yes
C38 . C43 . C64 . 122.96(13) yes
C42 . C43 . C64 . 120.46(13) yes
F13 . C6 . C1 . 118.90(14) yes
F13 . C6 . C5 . 116.23(14) yes
C1 . C6 . C5 . 124.85(15) yes
N2 . C47 . C46 . 107.22(12) yes
N2 . C47 . H47 . 126.3 no
C46 . C47 . H47 . 126.5 no
C6 . C1 . C2 . 113.31(14) yes
C6 . C1 . B1 . 118.74(13) yes
C2 . C1 . B1 . 127.51(13) yes
C49 . C50 . C55 . 124.10(13) yes
C49 . C50 . C51 . 116.38(14) yes
C55 . C50 . C51 . 119.52(14) yes
F35 . C32 . C27 . 121.24(13) yes
F35 . C32 . C31 . 114.88(13) yes
C27 . C32 . C31 . 123.87(15) yes
C21 . C20 . F26 . 120.88(14) yes
C21 . C20 . C19 . 120.12(14) yes
F26 . C20 . C19 . 118.99(13) yes
C43 . C42 . H42 . 119.5 no
C43 . C42 . C41 . 121.04(14) yes
H42 . C42 . C41 . 119.5 no
F33 . C28 . C27 . 119.13(13) yes
F33 . C28 . C29 . 116.08(14) yes
C27 . C28 . C29 . 124.79(14) yes
C20 . C19 . C18 . 118.56(13) yes
C20 . C19 . F23 . 120.49(14) yes
C18 . C19 . F23 . 120.91(14) yes
F37 . C30 . C31 . 120.64(15) yes
F37 . C30 . C29 . 120.42(16) yes
C31 . C30 . C29 . 118.93(14) yes
C32 . C31 . F36 . 120.26(15) yes
C32 . C31 . C30 . 119.84(14) yes
F36 . C31 . C30 . 119.89(14) yes
C39 . C40 . H40 . 119.5 no
C39 . C40 . C41 . 120.97(14) yes
H40 . C40 . C41 . 119.6 no
C49 . C54 . C58 . 122.66(13) yes
C49 . C54 . C53 . 115.98(14) yes
C58 . C54 . C53 . 121.35(14) yes
C40 . C41 . C42 . 120.53(14) yes
C40 . C41 . H41 . 119.8 no
C42 . C41 . H41 . 119.7 no
F11 . C2 . C1 . 121.30(14) yes
F11 . C2 . C3 . 114.71(14) yes
C1 . C2 . C3 . 123.98(15) yes
C30 . C29 . F34 . 119.64(14) yes
C30 . C29 . C28 . 119.03(15) yes
F34 . C29 . C28 . 121.33(15) yes
C50 . C55 . H55 . 108.1 no
C50 . C55 . C57 . 110.48(13) yes
H55 . C55 . C57 . 108.1 no
C50 . C55 . C56 . 111.06(13) yes
H55 . C55 . C56 . 108.1 no
C57 . C55 . C56 . 110.89(13) yes
C54 . C58 . H58 . 107.4 no
C54 . C58 . C60 . 113.14(14) yes
H58 . C58 . C60 . 107.4 no
C54 . C58 . C59 . 111.49(13) yes
H58 . C58 . C59 . 107.4 no
C60 . C58 . C59 . 109.64(14) yes
H52 . C52 . C53 . 119.7 no
H52 . C52 . C51 . 119.8 no
C53 . C52 . C51 . 120.48(14) yes
C54 . C53 . C52 . 121.40(15) yes
C54 . C53 . H53 . 119.3 no
C52 . C53 . H53 . 119.3 no
C43 . C64 . H64 . 107.8 no
C43 . C64 . C66 . 109.10(13) yes
H64 . C64 . C66 . 107.9 no
C43 . C64 . C65 . 112.26(14) yes
H64 . C64 . C65 . 107.7 no
C66 . C64 . C65 . 111.91(15) yes
C50 . C51 . C52 . 121.11(14) yes
C50 . C51 . H51 . 119.5 no
C52 . C51 . H51 . 119.4 no
F14 . C5 . C6 . 120.59(15) yes
F14 . C5 . C4 . 120.04(15) yes
C6 . C5 . C4 . 119.36(15) yes
C39 . C61 . H61 . 107.4 no
C39 . C61 . C63 . 110.94(14) yes
H61 . C61 . C63 . 107.3 no
C39 . C61 . C62 . 112.55(15) yes
H61 . C61 . C62 . 107.4 no
C63 . C61 . C62 . 110.89(19) yes
F15 . C4 . C5 . 120.73(16) yes
F15 . C4 . C3 . 120.48(16) yes
C5 . C4 . C3 . 118.78(15) yes
C2 . C3 . C4 . 119.68(15) yes
C2 . C3 . F12 . 120.57(16) yes
C4 . C3 . F12 . 119.75(15) yes
C55 . C57 . H571 . 109.4 no
C55 . C57 . H572 . 109.5 no
H571 . C57 . H572 . 109.4 no
C55 . C57 . H573 . 109.5 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C58 . C60 . H601 . 109.5 no
C58 . C60 . H602 . 109.5 no
H601 . C60 . H602 . 109.4 no
C58 . C60 . H603 . 109.5 no
H601 . C60 . H603 . 109.5 no
H602 . C60 . H603 . 109.4 no
C64 . C66 . H661 . 109.5 no
C64 . C66 . H662 . 109.4 no
H661 . C66 . H662 . 109.4 no
C64 . C66 . H663 . 109.5 no
H661 . C66 . H663 . 109.5 no
H662 . C66 . H663 . 109.4 no
C58 . C59 . H591 . 109.5 no
C58 . C59 . H592 . 109.5 no
H591 . C59 . H592 . 109.6 no
C58 . C59 . H593 . 109.4 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.4 no
C55 . C56 . H561 . 109.6 no
C55 . C56 . H562 . 109.4 no
H561 . C56 . H562 . 109.4 no
C55 . C56 . H563 . 109.5 no
H561 . C56 . H563 . 109.6 no
H562 . C56 . H563 . 109.4 no
C16 . B1 . C1 . 105.45(11) yes
C16 . B1 . C27 . 113.88(12) yes
C1 . B1 . C27 . 114.67(12) yes
C16 . B1 . O1 . 103.04(11) yes
C1 . B1 . O1 . 110.12(12) yes
C27 . B1 . O1 . 109.01(11) yes
C64 . C65 . H651 . 109.5 no
C64 . C65 . H652 . 109.6 no
H651 . C65 . H652 . 109.4 no
C64 . C65 . H653 . 109.5 no
H651 . C65 . H653 . 109.4 no
H652 . C65 . H653 . 109.5 no
C61 . C63 . H631 . 109.4 no
C61 . C63 . H632 . 109.6 no
H631 . C63 . H632 . 109.5 no
C61 . C63 . H633 . 109.4 no
H631 . C63 . H633 . 109.3 no
H632 . C63 . H633 . 109.5 no
C61 . C62 . H621 . 109.6 no
C61 . C62 . H622 . 109.5 no
H621 . C62 . H622 . 109.8 no
C61 . C62 . H623 . 109.2 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.3 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;
# looking for ARCHIVE-HKL.CIF 




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_AMA204F
_database_code_depnum_ccdc_archive 'CCDC 2306776'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination CNRS 
France
;
_audit_update_record             
;
2023-11-09 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H35 B F15 N O2, C H2 Cl2'
_chemical_formula_sum            'C43 H37 B Cl2 F15 N O2'
_chemical_formula_weight         966.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.364(7)
_cell_length_b                   11.022(2)
_cell_length_c                   23.039(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.043(10)
_cell_angle_gamma                90
_cell_volume                     8207(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8856
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.38

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             3936

_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.7234
_exptl_absorpt_correction_T_max  0.7385

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            176210
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7795
_reflns_number_gt                6944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+14.3409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7795
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.65686(4) 0.62168(12) 0.56202(6) 0.0115(3) Uani 1 1 d . . . . .
C2 C 0.64909(4) 0.60782(13) 0.62638(6) 0.0115(3) Uani 1 1 d . . . . .
C3 C 0.66971(4) 0.68711(13) 0.67221(6) 0.0129(3) Uani 1 1 d . . . . .
C4 C 0.65517(5) 0.62925(14) 0.72892(6) 0.0182(3) Uani 1 1 d . . . . .
H4A H 0.679035 0.617893 0.757083 0.022 Uiso 1 1 calc R U . . .
H4B H 0.634827 0.682823 0.746775 0.022 Uiso 1 1 calc R U . . .
C5 C 0.63534(5) 0.50659(14) 0.71350(6) 0.0157(3) Uani 1 1 d . . . . .
C6 C 0.66497(6) 0.40178(16) 0.72627(7) 0.0271(4) Uani 1 1 d . . . . .
H6A H 0.671686 0.397331 0.768196 0.041 Uiso 1 1 calc R U . . .
H6B H 0.690394 0.414734 0.705819 0.041 Uiso 1 1 calc R U . . .
H6C H 0.651943 0.325702 0.713024 0.041 Uiso 1 1 calc R U . . .
C7 C 0.59527(5) 0.48469(17) 0.74305(7) 0.0260(4) Uani 1 1 d . . . . .
H7A H 0.581453 0.412844 0.726133 0.039 Uiso 1 1 calc R U . . .
H7B H 0.577166 0.555450 0.737395 0.039 Uiso 1 1 calc R U . . .
H7C H 0.601279 0.471616 0.784715 0.039 Uiso 1 1 calc R U . . .
C8 C 0.71729(4) 0.68527(14) 0.66781(6) 0.0157(3) Uani 1 1 d . . . . .
H8A H 0.727691 0.602040 0.675520 0.019 Uiso 1 1 calc R U . . .
H8B H 0.724140 0.707745 0.627840 0.019 Uiso 1 1 calc R U . . .
C9 C 0.73885(5) 0.77294(15) 0.71097(7) 0.0211(3) Uani 1 1 d . . . . .
H9A H 0.734885 0.744931 0.751121 0.025 Uiso 1 1 calc R U . . .
H9B H 0.768919 0.773752 0.704994 0.025 Uiso 1 1 calc R U . . .
C10 C 0.72156(5) 0.90055(15) 0.70318(7) 0.0220(3) Uani 1 1 d . . . . .
H10A H 0.727479 0.931208 0.664094 0.026 Uiso 1 1 calc R U . . .
H10B H 0.735162 0.955242 0.732439 0.026 Uiso 1 1 calc R U . . .
C11 C 0.67484(5) 0.90057(14) 0.71012(7) 0.0189(3) Uani 1 1 d . . . . .
H11A H 0.669042 0.872565 0.749694 0.023 Uiso 1 1 calc R U . . .
H11B H 0.664066 0.984251 0.705359 0.023 Uiso 1 1 calc R U . . .
C12 C 0.65281(5) 0.81777(13) 0.66523(6) 0.0157(3) Uani 1 1 d . . . . .
H12A H 0.657397 0.847784 0.625589 0.019 Uiso 1 1 calc R U . . .
H12B H 0.622682 0.818301 0.670713 0.019 Uiso 1 1 calc R U . . .
C13 C 0.60086(4) 0.43982(13) 0.61180(6) 0.0125(3) Uani 1 1 d . . . . .
C14 C 0.55919(4) 0.47727(13) 0.60500(6) 0.0138(3) Uani 1 1 d . . . . .
C15 C 0.53237(5) 0.40147(14) 0.57303(7) 0.0167(3) Uani 1 1 d . . . . .
H15 H 0.504067 0.423490 0.567397 0.020 Uiso 1 1 calc R U . . .
C16 C 0.54602(5) 0.29470(14) 0.54925(7) 0.0190(3) Uani 1 1 d . . . . .
H16 H 0.526991 0.243748 0.527990 0.023 Uiso 1 1 calc R U . . .
C17 C 0.58712(5) 0.26141(14) 0.55616(7) 0.0185(3) Uani 1 1 d . . . . .
H17 H 0.595941 0.187699 0.539387 0.022 Uiso 1 1 calc R U . . .
C18 C 0.61599(4) 0.33360(13) 0.58721(6) 0.0150(3) Uani 1 1 d . . . . .
C19 C 0.54232(4) 0.59589(14) 0.62822(6) 0.0157(3) Uani 1 1 d . . . . .
H19 H 0.564569 0.635189 0.653457 0.019 Uiso 1 1 calc R U . . .
C20 C 0.50468(5) 0.57382(15) 0.66497(7) 0.0209(3) Uani 1 1 d . . . . .
H20A H 0.481253 0.545929 0.639740 0.031 Uiso 1 1 calc R U . . .
H20B H 0.497245 0.649547 0.684109 0.031 Uiso 1 1 calc R U . . .
H20C H 0.511581 0.511930 0.694445 0.031 Uiso 1 1 calc R U . . .
C21 C 0.53045(5) 0.68195(15) 0.57804(7) 0.0227(3) Uani 1 1 d . . . . .
H21A H 0.554673 0.696923 0.555272 0.034 Uiso 1 1 calc R U . . .
H21B H 0.520670 0.758907 0.593607 0.034 Uiso 1 1 calc R U . . .
H21C H 0.508411 0.645208 0.553064 0.034 Uiso 1 1 calc R U . . .
C22 C 0.66119(5) 0.29338(14) 0.59071(7) 0.0165(3) Uani 1 1 d . . . . .
H22 H 0.677691 0.354697 0.614016 0.020 Uiso 1 1 calc R U . . .
C23 C 0.66629(5) 0.16961(15) 0.62094(8) 0.0258(4) Uani 1 1 d . . . . .
H23A H 0.653012 0.171795 0.658175 0.039 Uiso 1 1 calc R U . . .
H23B H 0.695799 0.151569 0.627769 0.039 Uiso 1 1 calc R U . . .
H23C H 0.653318 0.106528 0.596152 0.039 Uiso 1 1 calc R U . . .
C24 C 0.67857(5) 0.28555(14) 0.53014(7) 0.0191(3) Uani 1 1 d . . . . .
H24A H 0.662940 0.225047 0.506823 0.029 Uiso 1 1 calc R U . . .
H24B H 0.707765 0.261752 0.533888 0.029 Uiso 1 1 calc R U . . .
H24C H 0.676106 0.364849 0.511035 0.029 Uiso 1 1 calc R U . . .
C25 C 0.63952(4) 0.56961(13) 0.43546(6) 0.0127(3) Uani 1 1 d . . . . .
C26 C 0.60855(4) 0.48249(14) 0.43677(6) 0.0142(3) Uani 1 1 d . . . . .
C27 C 0.61099(5) 0.36806(14) 0.41280(6) 0.0166(3) Uani 1 1 d . . . . .
C28 C 0.64674(5) 0.33469(14) 0.38675(6) 0.0177(3) Uani 1 1 d . . . . .
C29 C 0.67890(5) 0.41627(14) 0.38522(6) 0.0166(3) Uani 1 1 d . . . . .
C30 C 0.67485(4) 0.53066(14) 0.40900(6) 0.0143(3) Uani 1 1 d . . . . .
C31 C 0.66889(4) 0.80333(13) 0.45060(6) 0.0130(3) Uani 1 1 d . . . . .
C32 C 0.69355(4) 0.87239(13) 0.48887(6) 0.0138(3) Uani 1 1 d . . . . .
C33 C 0.71733(4) 0.97011(14) 0.47280(7) 0.0163(3) Uani 1 1 d . . . . .
C34 C 0.71766(5) 1.00208(14) 0.41522(7) 0.0186(3) Uani 1 1 d . . . . .
C35 C 0.69448(5) 0.93479(15) 0.37490(6) 0.0180(3) Uani 1 1 d . . . . .
C36 C 0.67137(4) 0.83883(14) 0.39288(6) 0.0154(3) Uani 1 1 d . . . . .
C37 C 0.59001(4) 0.77295(13) 0.44410(6) 0.0123(3) Uani 1 1 d . . . . .
C38 C 0.57913(4) 0.87906(13) 0.47241(6) 0.0144(3) Uani 1 1 d . . . . .
C39 C 0.54627(5) 0.95216(14) 0.45477(7) 0.0192(3) Uani 1 1 d . . . . .
C40 C 0.52187(5) 0.92114(14) 0.40619(7) 0.0209(3) Uani 1 1 d . . . . .
C41 C 0.53110(5) 0.81803(14) 0.37608(7) 0.0174(3) Uani 1 1 d . . . . .
C42 C 0.56452(4) 0.74765(13) 0.39503(6) 0.0137(3) Uani 1 1 d . . . . .
N1 N 0.62854(4) 0.51910(11) 0.64695(5) 0.0117(2) Uani 1 1 d . . . . .
O1 O 0.62932(3) 0.68308(9) 0.53137(4) 0.0117(2) Uani 1 1 d . . . . .
O2 O 0.68870(3) 0.57686(9) 0.54740(4) 0.0152(2) Uani 1 1 d . . . . .
F26 F 0.57293(3) 0.50971(8) 0.46210(4) 0.01704(18) Uani 1 1 d . . . . .
F27 F 0.57963(3) 0.28870(8) 0.41500(4) 0.0234(2) Uani 1 1 d . . . . .
F28 F 0.65049(3) 0.22291(8) 0.36445(4) 0.0249(2) Uani 1 1 d . . . . .
F29 F 0.71411(3) 0.38367(9) 0.36085(4) 0.0223(2) Uani 1 1 d . . . . .
F30 F 0.70791(3) 0.60387(8) 0.40527(4) 0.01848(19) Uani 1 1 d . . . . .
F32 F 0.69506(3) 0.84852(8) 0.54655(4) 0.01844(19) Uani 1 1 d . . . . .
F33 F 0.73937(3) 1.03418(8) 0.51307(4) 0.0210(2) Uani 1 1 d . . . . .
F34 F 0.74013(3) 1.09624(9) 0.39788(4) 0.0270(2) Uani 1 1 d . . . . .
F35 F 0.69497(3) 0.96310(10) 0.31815(4) 0.0267(2) Uani 1 1 d . . . . .
F36 F 0.64944(3) 0.77668(9) 0.35078(4) 0.0204(2) Uani 1 1 d . . . . .
F38 F 0.60207(3) 0.91733(8) 0.51964(4) 0.01902(19) Uani 1 1 d . . . . .
F39 F 0.53804(3) 1.05388(8) 0.48403(5) 0.0282(2) Uani 1 1 d . . . . .
F40 F 0.48952(3) 0.99077(9) 0.38881(5) 0.0340(3) Uani 1 1 d . . . . .
F41 F 0.50757(3) 0.78635(9) 0.32867(4) 0.0254(2) Uani 1 1 d . . . . .
F42 F 0.57158(3) 0.65013(8) 0.36147(4) 0.01779(19) Uani 1 1 d . . . . .
B1 B 0.63332(5) 0.70282(15) 0.46533(7) 0.0118(3) Uani 1 1 d . . . . .
C50A C 0.55162(16) 1.0038(4) 0.2383(2) 0.0513(14) Uani 0.49 1 d . . P A 1
H50A H 0.551692 1.015561 0.195753 0.062 Uiso 0.49 1 calc R U P A 1
H50B H 0.524187 0.970984 0.247242 0.062 Uiso 0.49 1 calc R U P A 1
Cl2A Cl 0.58988(6) 0.8956(2) 0.25926(9) 0.0495(5) Uani 0.49 1 d . . P A 1
Cl1A Cl 0.55813(11) 1.1446(5) 0.2722(3) 0.0762(14) Uani 0.49 1 d . . P A 1
Cl1B Cl 0.55943(12) 1.1339(4) 0.2853(2) 0.0614(10) Uani 0.51 1 d . . P B 2
Cl2B Cl 0.57799(7) 0.8994(2) 0.24085(10) 0.0556(6) Uani 0.51 1 d . . P B 2
C50B C 0.58910(14) 1.0121(5) 0.2931(2) 0.0525(12) Uani 0.51 1 d . . P B 2
H50C H 0.585784 0.977304 0.332168 0.063 Uiso 0.51 1 calc R U P B 2
H50D H 0.618382 1.036806 0.290867 0.063 Uiso 0.51 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.2070(17) . ?
C1 O1 1.2977(17) . ?
C1 C2 1.5247(19) . ?
C2 N1 1.2872(19) . ?
C2 C3 1.500(2) . ?
C3 C12 1.546(2) . ?
C3 C8 1.549(2) . ?
C3 C4 1.549(2) . ?
C4 C5 1.530(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.516(2) . ?
C5 C6 1.520(2) . ?
C5 N1 1.5435(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.528(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.527(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.400(2) . ?
C13 C14 1.411(2) . ?
C13 N1 1.4645(18) . ?
C14 C15 1.388(2) . ?
C14 C19 1.525(2) . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(2) . ?
C17 H17 0.9500 . ?
C18 C22 1.526(2) . ?
C19 C21 1.529(2) . ?
C19 C20 1.539(2) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.534(2) . ?
C22 C23 1.537(2) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.390(2) . ?
C25 C30 1.392(2) . ?
C25 B1 1.638(2) . ?
C26 F26 1.3533(16) . ?
C26 C27 1.381(2) . ?
C27 F27 1.3430(17) . ?
C27 C28 1.381(2) . ?
C28 F28 1.3428(17) . ?
C28 C29 1.377(2) . ?
C29 F29 1.3458(17) . ?
C29 C30 1.384(2) . ?
C30 F30 1.3466(17) . ?
C31 C32 1.385(2) . ?
C31 C36 1.393(2) . ?
C31 B1 1.646(2) . ?
C32 F32 1.3531(16) . ?
C32 C33 1.386(2) . ?
C33 F33 1.3407(18) . ?
C33 C34 1.373(2) . ?
C34 F34 1.3403(17) . ?
C34 C35 1.379(2) . ?
C35 F35 1.3451(17) . ?
C35 C36 1.372(2) . ?
C36 F36 1.3567(17) . ?
C37 C42 1.392(2) . ?
C37 C38 1.394(2) . ?
C37 B1 1.652(2) . ?
C38 F38 1.3517(17) . ?
C38 C39 1.378(2) . ?
C39 F39 1.3422(18) . ?
C39 C40 1.378(2) . ?
C40 F40 1.3420(18) . ?
C40 C41 1.373(2) . ?
C41 F41 1.3441(17) . ?
C41 C42 1.383(2) . ?
C42 F42 1.3505(17) . ?
O1 B1 1.5492(18) . ?
C50A Cl1A 1.745(6) . ?
C50A Cl2A 1.768(5) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
Cl1B C50B 1.656(7) . ?
Cl2B C50B 1.753(5) . ?
C50B H50C 0.9900 . ?
C50B H50D 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
O2 C1 O1 129.31(13) . . ?
O2 C1 C2 114.69(12) . . ?
O1 C1 C2 115.95(12) . . ?
N1 C2 C3 113.75(12) . . ?
N1 C2 C1 123.32(13) . . ?
C3 C2 C1 122.42(12) . . ?
C2 C3 C12 109.15(11) . . ?
C2 C3 C8 110.68(11) . . ?
C12 C3 C8 110.66(12) . . ?
C2 C3 C4 102.13(11) . . ?
C12 C3 C4 110.45(12) . . ?
C8 C3 C4 113.42(12) . . ?
C5 C4 C3 108.08(12) . . ?
C5 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C7 C5 C6 109.76(14) . . ?
C7 C5 C4 113.25(13) . . ?
C6 C5 C4 111.96(13) . . ?
C7 C5 N1 112.34(12) . . ?
C6 C5 N1 108.39(12) . . ?
C4 C5 N1 100.81(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 111.74(12) . . ?
C9 C8 H8A 109.3 . . ?
C3 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C3 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 110.82(13) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 110.34(13) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 110.96(12) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C3 109.67(12) . . ?
C11 C12 H12A 109.7 . . ?
C3 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C3 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C18 C13 C14 123.52(13) . . ?
C18 C13 N1 120.40(12) . . ?
C14 C13 N1 116.08(12) . . ?
C15 C14 C13 116.73(13) . . ?
C15 C14 C19 118.49(13) . . ?
C13 C14 C19 124.74(13) . . ?
C16 C15 C14 121.32(14) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.48(14) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 121.48(14) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 116.44(13) . . ?
C17 C18 C22 118.37(13) . . ?
C13 C18 C22 125.18(13) . . ?
C14 C19 C21 110.31(12) . . ?
C14 C19 C20 111.47(12) . . ?
C21 C19 C20 109.86(13) . . ?
C14 C19 H19 108.4 . . ?
C21 C19 H19 108.4 . . ?
C20 C19 H19 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.40(12) . . ?
C18 C22 C23 111.19(13) . . ?
C24 C22 C23 109.05(13) . . ?
C18 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C23 C22 H22 108.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 113.99(13) . . ?
C26 C25 B1 120.36(12) . . ?
C30 C25 B1 125.61(13) . . ?
F26 C26 C27 116.30(13) . . ?
F26 C26 C25 119.22(13) . . ?
C27 C26 C25 124.47(13) . . ?
F27 C27 C26 121.37(13) . . ?
F27 C27 C28 119.68(14) . . ?
C26 C27 C28 118.95(14) . . ?
F28 C28 C29 120.37(14) . . ?
F28 C28 C27 120.35(14) . . ?
C29 C28 C27 119.26(14) . . ?
F29 C29 C28 119.62(14) . . ?
F29 C29 C30 120.57(14) . . ?
C28 C29 C30 119.82(13) . . ?
F30 C30 C29 115.37(13) . . ?
F30 C30 C25 121.14(13) . . ?
C29 C30 C25 123.49(14) . . ?
C32 C31 C36 113.13(13) . . ?
C32 C31 B1 128.63(13) . . ?
C36 C31 B1 117.54(13) . . ?
F32 C32 C31 120.52(13) . . ?
F32 C32 C33 114.95(13) . . ?
C31 C32 C33 124.51(14) . . ?
F33 C33 C34 120.14(14) . . ?
F33 C33 C32 120.48(13) . . ?
C34 C33 C32 119.37(14) . . ?
F34 C34 C33 121.25(15) . . ?
F34 C34 C35 120.00(14) . . ?
C33 C34 C35 118.75(14) . . ?
F35 C35 C36 120.46(14) . . ?
F35 C35 C34 119.74(14) . . ?
C36 C35 C34 119.80(14) . . ?
F36 C36 C35 116.50(13) . . ?
F36 C36 C31 119.10(13) . . ?
C35 C36 C31 124.39(14) . . ?
C42 C37 C38 113.24(13) . . ?
C42 C37 B1 127.14(13) . . ?
C38 C37 B1 119.07(12) . . ?
F38 C38 C39 115.92(13) . . ?
F38 C38 C37 119.80(13) . . ?
C39 C38 C37 124.26(14) . . ?
F39 C39 C40 119.65(14) . . ?
F39 C39 C38 120.72(14) . . ?
C40 C39 C38 119.62(14) . . ?
F40 C40 C41 120.66(14) . . ?
F40 C40 C39 120.31(14) . . ?
C41 C40 C39 119.03(14) . . ?
F41 C41 C40 119.78(14) . . ?
F41 C41 C42 120.71(14) . . ?
C40 C41 C42 119.50(14) . . ?
F42 C42 C41 114.77(13) . . ?
F42 C42 C37 120.89(13) . . ?
C41 C42 C37 124.34(14) . . ?
C2 N1 C13 124.23(12) . . ?
C2 N1 C5 112.61(12) . . ?
C13 N1 C5 123.15(11) . . ?
C1 O1 B1 121.13(11) . . ?
O1 B1 C25 107.76(11) . . ?
O1 B1 C31 113.13(11) . . ?
C25 B1 C31 114.45(12) . . ?
O1 B1 C37 104.05(11) . . ?
C25 B1 C37 114.59(12) . . ?
C31 B1 C37 102.46(11) . . ?
Cl1A C50A Cl2A 114.3(3) . . ?
Cl1A C50A H50A 108.7 . . ?
Cl2A C50A H50A 108.7 . . ?
Cl1A C50A H50B 108.7 . . ?
Cl2A C50A H50B 108.7 . . ?
H50A C50A H50B 107.6 . . ?
Cl1B C50B Cl2B 113.8(3) . . ?
Cl1B C50B H50C 108.8 . . ?
Cl2B C50B H50C 108.8 . . ?
Cl1B C50B H50D 108.8 . . ?
Cl2B C50B H50D 108.8 . . ?
H50C C50B H50D 107.7 . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.045


