# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_220609_dst_skcoflorange_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2358580'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 Co N3 O2'
_chemical_formula_sum            'C26 H28 Co N3 O2'
_chemical_formula_weight         473.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H28CoN3O2
_chemical_oxdiff_usercomment     Pentane
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'
Co Co -2.3653 3.6143 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4083(3)
_cell_length_b                   11.9826(2)
_cell_length_c                   17.9543(3)
_cell_angle_alpha                92.141(2)
_cell_angle_beta                 96.367(2)
_cell_angle_gamma                104.230(2)
_cell_volume                     2359.06(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.8470
_cell_measurement_theta_min      3.8070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             992
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.229
_diffrn_reflns_theta_min         3.814
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -46.00   0.50    0.05    --    0.00 178.00 150.00  110
  2  ω   -101.00 -46.00   0.50    0.05    --    0.00 178.00  90.00  110
  3  ω   -101.00 -46.00   0.50    0.05    --    0.00 178.00-120.00  110
  4  ω    -57.00  31.00   0.50    0.05    --    0.00  95.00 -57.00  176
  5  ω      0.00 138.00   0.50    0.16    --   55.97  45.00   0.00  276
  6  ω     91.00 138.00   0.50    0.16    --   55.97  61.00  30.00   94
  7  ω    100.00 138.00   0.50    0.16    --   55.97  77.00  60.00   76
  8  ω     13.00 138.00   0.50    0.16    --   55.97  56.00  65.92  250
  9  ω    -48.00  25.00   0.50    0.05    --    0.00  77.00  90.00  146
 10  ω     13.00 138.00   0.50    0.16    --   55.97  56.00 147.70  250
 11  ω    100.00 138.00   0.50    0.16    --   55.97  77.00 -90.00   76
 12  ω    100.00 138.00   0.50    0.16    --   55.97  77.00-150.00   76
 13  ω     91.00 138.00   0.50    0.16    --   55.97  61.00-180.00   94
 14  ω     11.00 138.00   0.50    0.16    --   55.97  53.00-156.58  254
 15  ω     13.00 138.00   0.50    0.16    --   55.97  56.00 -92.98  250
 16  ω     11.00 138.00   0.50    0.16    --   55.97  53.00-102.07  254
 17  ω     13.00 138.00   0.50    0.16    --   55.97  55.00  28.07  250
 18  ω     13.00 138.00   0.50    0.16    --   55.97  55.00  90.26  250
 19  ω     10.00  78.00   0.50    0.16    --   55.97  52.00  21.52  136
 20  ω    105.00 178.00   0.50    0.16    --  111.94  95.00 -57.00  146
 21  ω     63.00 146.00   0.50    0.16    --  111.94 178.00-120.00  166
 22  ω    103.00 178.00   0.50    0.16    --  111.94 112.00-180.00  150
 23  ω     24.00  80.00   0.50    0.16    --  111.94 -64.00-180.00  112
 24  ω     16.00  99.00   0.50    0.16    --  111.94 -77.00 -30.00  166
 25  ω     27.00  66.00   0.50    0.16    --  111.94 -50.00 -30.00   78
 26  ω     27.00  66.00   0.50    0.16    --  111.94 -50.00-180.00   78
 27  ω     27.00  66.00   0.50    0.16    --  111.94 -50.00-150.00   78
 28  ω     22.00  56.00   0.50    0.16    --  111.94 -38.00-120.00   68
 29  ω     22.00  56.00   0.50    0.16    --  111.94 -38.00-150.00   68
 30  ω     22.00  56.00   0.50    0.16    --  111.94 -38.00 -60.00   68
 31  ω     22.00  56.00   0.50    0.16    --  111.94 -38.00   0.00   68
 32  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00   0.00   64
 33  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00  30.00   64
 34  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00 -90.00   64
 35  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00 -30.00   64
 36  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00  60.00   64
 37  ω     14.00  65.00   0.50    0.16    --  111.94 -12.00 120.00  102
 38  ω    -25.00  48.00   0.50    0.05    --    0.00 -77.00 120.00  146
 39  ω    -25.00  48.00   0.50    0.05    --    0.00 -77.00  90.00  146
 40  ω    -37.00  52.00   0.50    0.16    --   55.97 -30.00 -90.00  178
 41  ω     18.00  50.00   0.50    0.16    --  111.94 -25.00-120.00   64
 42  ω     16.00 105.00   0.50    0.16    --  111.94 -95.00-166.00  178
 43  ω     25.00 109.00   0.50    0.16    --  111.94-112.00 -90.00  168
 44  ω     25.00 109.00   0.50    0.16    --  111.94-112.00 -30.00  168
 45  ω     25.00 109.00   0.50    0.16    --  111.94-112.00-150.00  168
 46  ω     25.00 109.00   0.50    0.16    --  111.94-112.00  30.00  168
 47  ω     25.00 109.00   0.50    0.16    --  111.94-112.00 120.00  168
 48  ω     34.00 111.00   0.50    0.16    --   55.97-125.00 120.00  154
 49  ω     -1.00  59.00   0.50    0.05    --    0.00 -99.00 120.00  120
 50  ω     -9.00 105.00   0.50    0.16    --   55.97 -95.00-166.00  228
 51  ω     -8.00  56.00   0.50    0.05    --    0.00 -95.00-166.00  128
 52  ω    -79.00 -23.00   0.50    0.16    -- -106.00  95.00 -57.00  112
 53  ω    -83.00 -23.00   0.50    0.16    -- -106.00 112.00 150.00  120
 54  ω    -83.00 -23.00   0.50    0.16    -- -106.00 112.00  90.00  120
 55  ω    -86.00 -13.00   0.50    0.16    --  -55.97 125.00   0.00  146
 56  ω    -79.00  27.00   0.50    0.16    --  -55.97  95.00 -57.00  212
 57  ω    -84.00 -23.00   0.50    0.16    -- -106.00  77.00   0.00  122
 58  ω    -84.00 -23.00   0.50    0.16    -- -106.00  77.00  60.00  122
 59  ω    -84.00 -23.00   0.50    0.16    -- -106.00  77.00  90.00  122
 60  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00 120.00   56
 61  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00 -90.00   56
 62  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00-120.00   56
 63  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00-180.00   56
 64  ω   -177.00-149.00   0.50    0.16    -- -106.00  38.00-150.00   56
 65  ω    -84.00 -23.00   0.50    0.16    -- -106.00  77.00 -60.00  122
 66  ω   -177.00-146.00   0.50    0.16    -- -106.00  25.00 120.00   62
 67  ω   -177.00-146.00   0.50    0.16    -- -106.00  25.00  30.00   62
 68  ω    -46.00  27.00   0.50    0.16    --  -55.97  45.00-180.00  146
 69  ω    -41.00  27.00   0.50    0.16    --  -55.97  15.00-180.00  136
 70  ω   -141.00 -11.00   0.50    0.16    --  -55.97 -54.00-128.89  260
 71  ω   -152.00-100.00   0.50    0.16    --  -55.97 -77.00-150.00  104
 72  ω   -142.00 -91.00   0.50    0.16    --  -55.97 -61.00 -60.00  102
 73  ω   -152.00-100.00   0.50    0.16    --  -55.97 -77.00 -30.00  104
 74  ω   -142.00 -91.00   0.50    0.16    --  -55.97 -61.00  60.00  102
 75  ω   -177.00 -62.00   0.50    0.16    -- -106.00 -55.00  94.63  230
 76  ω   -141.00 -12.00   0.50    0.16    --  -55.97 -55.00-169.75  258
 77  ω   -151.00 -84.00   0.50    0.16    --  -55.97 -95.00-166.00  134
 78  ω   -177.00 -83.00   0.50    0.16    -- -106.00 -95.00-166.00  188
 79  ω   -144.00 -87.00   0.50    0.16    --  -55.97-125.00  90.00  114
 80  ω   -152.00-100.00   0.50    0.16    --  -55.97 -95.00 120.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0469362000
_diffrn_orient_matrix_UB_12      -0.1271782000
_diffrn_orient_matrix_UB_13      -0.0300407000
_diffrn_orient_matrix_UB_21      -0.0516404000
_diffrn_orient_matrix_UB_22      0.0382659000
_diffrn_orient_matrix_UB_23      -0.0749952000
_diffrn_orient_matrix_UB_31      0.1218251000
_diffrn_orient_matrix_UB_32      0.0057804000
_diffrn_orient_matrix_UB_33      -0.0310017000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8336
_reflns_number_total             8934
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+1.3048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0800
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C54(H54)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C38(H38A,H38B), C11(H11A,H11B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 N26(H26), N53(H53), C25(H25), C46(H46), C15(H15), C19(H19), C52(H52),
 C45(H45), C48(H48), C24(H24), C44(H44), C42(H42), C18(H18), C51(H51), C43(H43),
  C50(H50), C23(H23), C17(H17), C21(H21), C16(H16), C49(H49), C22(H22)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C58(H58A,H58B,H58C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C57(H57A,H57B,H57C), C28(H28A,H28B,H28C), C56(H56A,H56B,H56C), C55(H55A,
 H55B,H55C)
;
_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
Co1 Co 0.17454(2) 0.75246(2) -0.03743(2) 0.01322(7) Uani 1 1 d . . . . .
Co2 Co 0.33178(2) 0.23597(2) 0.52477(2) 0.01389(7) Uani 1 1 d . . . . .
O3 O 0.03451(13) 0.51894(11) -0.08298(8) 0.0336(3) Uani 1 1 d . . . . .
N9 N 0.34338(13) 0.98197(11) -0.09737(8) 0.0157(3) Uani 1 1 d . . . . .
N26 N 0.37657(13) 0.61572(11) 0.00751(8) 0.0152(3) Uani 1 1 d . . . . .
H26 H 0.439318 0.606401 -0.014173 0.018 Uiso 1 1 calc R U . . .
N36 N 0.19212(13) 0.01740(12) 0.41444(7) 0.0162(3) Uani 1 1 d . . . . .
N53 N 0.11889(13) 0.36638(12) 0.53133(8) 0.0172(3) Uani 1 1 d . . . . .
H53 H 0.066131 0.378793 0.494986 0.021 Uiso 1 1 calc R U . . .
O59 O 0.48193(14) 0.45884(13) 0.58598(9) 0.0413(4) Uani 1 1 d . . . . .
N39 N 0.19998(13) -0.01566(12) 0.57677(8) 0.0174(3) Uani 1 1 d . . . . .
N12 N 0.28234(13) 0.99231(12) 0.05736(8) 0.0159(3) Uani 1 1 d . . . . .
O61 O -0.04112(13) 0.83779(13) -0.06805(10) 0.0401(4) Uani 1 1 d . . . . .
O63 O 0.54603(13) 0.17599(14) 0.48065(10) 0.0444(4) Uani 1 1 d . . . . .
C6 C 0.34239(14) 0.71786(14) 0.00005(9) 0.0129(3) Uani 1 1 d . . . . .
C7 C 0.35145(14) 0.77857(14) -0.06868(9) 0.0135(3) Uani 1 1 d . . . . .
C33 C 0.15739(14) 0.26627(14) 0.52544(9) 0.0146(3) Uani 1 1 d . . . . .
C34 C 0.16436(14) 0.21415(14) 0.45345(9) 0.0141(3) Uani 1 1 d . . . . .
C14 C 0.30757(15) 0.76478(13) 0.13822(9) 0.0136(3) Uani 1 1 d . . . . .
C8 C 0.33115(14) 0.88786(14) -0.05235(9) 0.0137(3) Uani 1 1 d . . . . .
C41 C 0.16855(15) 0.20278(14) 0.66544(9) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.31026(14) 0.78817(14) 0.05743(9) 0.0132(3) Uani 1 1 d . . . . .
C32 C 0.17988(14) 0.19007(14) 0.58396(9) 0.0143(3) Uani 1 1 d . . . . .
C25 C 0.33504(16) 0.63406(14) -0.17737(9) 0.0188(4) Uani 1 1 d . . . . .
H25 H 0.263902 0.586796 -0.161180 0.023 Uiso 1 1 calc R U . . .
C40 C 0.19317(14) 0.08889(14) 0.54606(9) 0.0146(3) Uani 1 1 d . . . . .
C47 C 0.14187(15) 0.26656(14) 0.38129(9) 0.0154(3) Uani 1 1 d . . . . .
C13 C 0.30288(14) 0.89324(14) 0.02448(9) 0.0134(3) Uani 1 1 d . . . . .
C27 C 0.31253(16) 0.52093(14) 0.05036(9) 0.0174(3) Uani 1 1 d . . . . .
H27 H 0.237049 0.539763 0.064783 0.021 Uiso 1 1 calc R U . . .
C20 C 0.39373(15) 0.73889(14) -0.13763(9) 0.0147(3) Uani 1 1 d . . . . .
C46 C 0.26099(16) 0.27083(14) 0.71742(9) 0.0175(3) Uani 1 1 d . . . . .
H46 H 0.336390 0.308905 0.701410 0.021 Uiso 1 1 calc R U . . .
C15 C 0.41248(16) 0.81010(15) 0.18885(10) 0.0204(4) Uani 1 1 d . . . . .
H15 H 0.483830 0.855026 0.171515 0.024 Uiso 1 1 calc R U . . .
C19 C 0.20341(16) 0.70123(14) 0.16510(10) 0.0176(3) Uani 1 1 d . . . . .
H19 H 0.131239 0.671014 0.131358 0.021 Uiso 1 1 calc R U . . .
C52 C 0.22956(15) 0.35886(15) 0.35989(10) 0.0179(3) Uani 1 1 d . . . . .
H52 H 0.303324 0.389340 0.392179 0.022 Uiso 1 1 calc R U . . .
C10 C 0.34983(16) 1.08928(14) -0.05335(10) 0.0187(4) Uani 1 1 d . . . . .
H10A H 0.335628 1.148339 -0.087961 0.022 Uiso 1 1 calc R U . . .
H10B H 0.432752 1.117830 -0.025871 0.022 Uiso 1 1 calc R U . . .
C35 C 0.18577(14) 0.10388(14) 0.46587(9) 0.0144(3) Uani 1 1 d . . . . .
C45 C 0.24359(17) 0.28335(15) 0.79249(10) 0.0205(4) Uani 1 1 d . . . . .
H45 H 0.306503 0.330955 0.827234 0.025 Uiso 1 1 calc R U . . .
C48 C 0.03253(16) 0.22450(15) 0.33384(10) 0.0209(4) Uani 1 1 d . . . . .
H48 H -0.028860 0.162808 0.348149 0.025 Uiso 1 1 calc R U . . .
C24 C 0.38006(17) 0.59848(16) -0.24042(10) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.340051 0.526464 -0.266606 0.028 Uiso 1 1 calc R U . . .
C44 C 0.13466(17) 0.22652(16) 0.81668(10) 0.0236(4) Uani 1 1 d . . . . .
H44 H 0.121997 0.236281 0.867671 0.028 Uiso 1 1 calc R U . . .
C42 C 0.06075(16) 0.14336(15) 0.69087(10) 0.0203(4) Uani 1 1 d . . . . .
H42 H -0.001888 0.094356 0.656641 0.024 Uiso 1 1 calc R U . . .
C31 C 0.26477(17) 0.96370(15) -0.16890(10) 0.0228(4) Uani 1 1 d . . . . .
H31A H 0.274111 0.895284 -0.196908 0.034 Uiso 1 1 calc R U . . .
H31B H 0.287680 1.031314 -0.198228 0.034 Uiso 1 1 calc R U . . .
H31C H 0.179713 0.952222 -0.159598 0.034 Uiso 1 1 calc R U . . .
C38 C 0.17333(18) -0.10997(15) 0.51779(10) 0.0219(4) Uani 1 1 d . . . . .
H38A H 0.084212 -0.134608 0.502592 0.026 Uiso 1 1 calc R U . . .
H38B H 0.199501 -0.176685 0.538402 0.026 Uiso 1 1 calc R U . . .
C18 C 0.20406(17) 0.68159(15) 0.24084(10) 0.0229(4) Uani 1 1 d . . . . .
H18 H 0.132379 0.638225 0.258654 0.028 Uiso 1 1 calc R U . . .
C51 C 0.20988(17) 0.40658(16) 0.29174(10) 0.0235(4) Uani 1 1 d . . . . .
H51 H 0.270446 0.468984 0.277420 0.028 Uiso 1 1 calc R U . . .
C54 C 0.16088(16) 0.45373(14) 0.59488(10) 0.0195(4) Uani 1 1 d . . . . .
H54 H 0.232202 0.436118 0.625341 0.023 Uiso 1 1 calc R U . . .
C43 C 0.04461(17) 0.15553(17) 0.76603(10) 0.0250(4) Uani 1 1 d . . . . .
H43 H -0.029093 0.114639 0.782804 0.030 Uiso 1 1 calc R U . . .
C11 C 0.25766(16) 1.07419(15) 0.00241(10) 0.0198(4) Uani 1 1 d . . . . .
H11A H 0.262525 1.149588 0.028719 0.024 Uiso 1 1 calc R U . . .
H11B H 0.174390 1.044977 -0.024466 0.024 Uiso 1 1 calc R U . . .
C50 C 0.10248(18) 0.36350(17) 0.24477(10) 0.0259(4) Uani 1 1 d . . . . .
H50 H 0.089444 0.395948 0.198029 0.031 Uiso 1 1 calc R U . . .
C23 C 0.48242(18) 0.66667(17) -0.26552(10) 0.0262(4) Uani 1 1 d . . . . .
H23 H 0.512208 0.642531 -0.309124 0.031 Uiso 1 1 calc R U . . .
C58 C 0.24722(17) 0.05152(16) 0.34628(10) 0.0227(4) Uani 1 1 d . . . . .
H58A H 0.202886 0.101167 0.319244 0.034 Uiso 1 1 calc R U . . .
H58B H 0.243075 -0.017504 0.314038 0.034 Uiso 1 1 calc R U . . .
H58C H 0.332608 0.093755 0.359918 0.034 Uiso 1 1 calc R U . . .
C17 C 0.30887(19) 0.72500(16) 0.29052(10) 0.0261(4) Uani 1 1 d . . . . .
H17 H 0.309474 0.710488 0.342204 0.031 Uiso 1 1 calc R U . . .
C30 C 0.20242(17) 0.97974(16) 0.11609(10) 0.0224(4) Uani 1 1 d . . . . .
H30A H 0.121007 0.933515 0.095656 0.034 Uiso 1 1 calc R U . . .
H30B H 0.197074 1.056131 0.134528 0.034 Uiso 1 1 calc R U . . .
H30C H 0.235434 0.941124 0.157595 0.034 Uiso 1 1 calc R U . . .
C37 C 0.23670(17) -0.07547(15) 0.44903(10) 0.0221(4) Uani 1 1 d . . . . .
H37A H 0.325836 -0.049151 0.463810 0.026 Uiso 1 1 calc R U . . .
H37B H 0.220478 -0.142925 0.412387 0.026 Uiso 1 1 calc R U . . .
C21 C 0.49723(17) 0.80674(16) -0.16290(10) 0.0240(4) Uani 1 1 d . . . . .
H21 H 0.538278 0.878376 -0.136573 0.029 Uiso 1 1 calc R U . . .
C64 C 0.45793(17) 0.19402(16) 0.49915(11) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.09101(16) 0.61121(15) -0.06320(10) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.41240(18) 0.78939(17) 0.26475(10) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.484032 0.819779 0.298914 0.031 Uiso 1 1 calc R U . . .
C29 C 0.27557(18) 0.41001(15) -0.00014(11) 0.0266(4) Uani 1 1 d . . . . .
H29A H 0.223394 0.420731 -0.045069 0.040 Uiso 1 1 calc R U . . .
H29B H 0.230846 0.347212 0.027124 0.040 Uiso 1 1 calc R U . . .
H29C H 0.348688 0.390663 -0.014995 0.040 Uiso 1 1 calc R U . . .
C57 C 0.30667(17) -0.01191(16) 0.63079(10) 0.0236(4) Uani 1 1 d . . . . .
H57A H 0.379879 0.004245 0.605106 0.035 Uiso 1 1 calc R U . . .
H57B H 0.297293 -0.086454 0.653185 0.035 Uiso 1 1 calc R U . . .
H57C H 0.314432 0.049006 0.670345 0.035 Uiso 1 1 calc R U . . .
C62 C 0.04757(17) 0.80793(16) -0.05470(11) 0.0234(4) Uani 1 1 d . . . . .
C28 C 0.39175(19) 0.50688(17) 0.12161(10) 0.0269(4) Uani 1 1 d . . . . .
H28A H 0.467385 0.490868 0.108451 0.040 Uiso 1 1 calc R U . . .
H28B H 0.347746 0.442637 0.148068 0.040 Uiso 1 1 calc R U . . .
H28C H 0.411134 0.578081 0.154200 0.040 Uiso 1 1 calc R U . . .
C49 C 0.01374(18) 0.27300(17) 0.26577(10) 0.0268(4) Uani 1 1 d . . . . .
H49 H -0.060320 0.243914 0.233504 0.032 Uiso 1 1 calc R U . . .
C56 C 0.0615(2) 0.45078(19) 0.64508(12) 0.0334(5) Uani 1 1 d . . . . .
H56A H -0.007978 0.470866 0.616635 0.050 Uiso 1 1 calc R U . . .
H56B H 0.093211 0.506434 0.688385 0.050 Uiso 1 1 calc R U . . .
H56C H 0.035189 0.373124 0.662603 0.050 Uiso 1 1 calc R U . . .
C60 C 0.42053(16) 0.37117(16) 0.56069(11) 0.0239(4) Uani 1 1 d . . . . .
C55 C 0.2030(2) 0.57207(16) 0.56424(12) 0.0342(5) Uani 1 1 d . . . . .
H55A H 0.270366 0.572206 0.534742 0.051 Uiso 1 1 calc R U . . .
H55B H 0.230637 0.630912 0.606125 0.051 Uiso 1 1 calc R U . . .
H55C H 0.135166 0.589137 0.532179 0.051 Uiso 1 1 calc R U . . .
C22 C 0.54098(19) 0.77066(18) -0.22624(11) 0.0306(4) Uani 1 1 d . . . . .
H22 H 0.611836 0.817783 -0.242834 0.037 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
Co1 C6 2.1017(16) . ?
Co1 C7 2.1071(16) . ?
Co1 C8 2.1470(16) . ?
Co1 C5 2.1251(16) . ?
Co1 C13 2.1236(16) . ?
Co1 C4 1.7428(18) . ?
Co1 C62 1.7394(19) . ?
Co2 C33 2.1096(16) . ?
Co2 C34 2.1315(16) . ?
Co2 C32 2.1020(16) . ?
Co2 C40 2.1371(16) . ?
Co2 C35 2.1416(16) . ?
Co2 C64 1.7380(19) . ?
Co2 C60 1.7425(19) . ?
O3 C4 1.155(2) . ?
N9 C8 1.400(2) . ?
N9 C10 1.466(2) . ?
N9 C31 1.459(2) . ?
N26 H26 0.8800 . ?
N26 C6 1.380(2) . ?
N26 C27 1.482(2) . ?
N36 C35 1.383(2) . ?
N36 C58 1.463(2) . ?
N36 C37 1.464(2) . ?
N53 H53 0.8800 . ?
N53 C33 1.379(2) . ?
N53 C54 1.473(2) . ?
O59 C60 1.154(2) . ?
N39 C40 1.403(2) . ?
N39 C38 1.470(2) . ?
N39 C57 1.460(2) . ?
N12 C13 1.388(2) . ?
N12 C11 1.470(2) . ?
N12 C30 1.457(2) . ?
O61 C62 1.157(2) . ?
O63 C64 1.159(2) . ?
C6 C7 1.456(2) . ?
C6 C5 1.441(2) . ?
C7 C8 1.411(2) . ?
C7 C20 1.481(2) . ?
C33 C34 1.433(2) . ?
C33 C32 1.460(2) . ?
C34 C47 1.485(2) . ?
C34 C35 1.423(2) . ?
C14 C5 1.490(2) . ?
C14 C15 1.398(2) . ?
C14 C19 1.391(2) . ?
C8 C13 1.454(2) . ?
C41 C32 1.488(2) . ?
C41 C46 1.396(2) . ?
C41 C42 1.395(2) . ?
C5 C13 1.428(2) . ?
C32 C40 1.417(2) . ?
C25 H25 0.9500 . ?
C25 C20 1.396(2) . ?
C25 C24 1.388(2) . ?
C40 C35 1.453(2) . ?
C47 C52 1.394(2) . ?
C47 C48 1.400(2) . ?
C27 H27 1.0000 . ?
C27 C29 1.522(2) . ?
C27 C28 1.522(2) . ?
C20 C21 1.391(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.389(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(2) . ?
C45 H45 0.9500 . ?
C45 C44 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.382(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.519(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.381(3) . ?
C54 H54 1.0000 . ?
C54 C56 1.519(3) . ?
C54 C55 1.525(2) . ?
C43 H43 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C49 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.380(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C16 H16 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C49 H49 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Co1 C7 40.49(6) . . ?
C6 Co1 C8 65.58(6) . . ?
C6 Co1 C5 39.86(6) . . ?
C6 Co1 C13 65.70(6) . . ?
C7 Co1 C8 38.72(6) . . ?
C7 Co1 C5 68.02(6) . . ?
C7 Co1 C13 66.64(6) . . ?
C5 Co1 C8 66.65(6) . . ?
C13 Co1 C8 39.80(6) . . ?
C13 Co1 C5 39.28(6) . . ?
C4 Co1 C6 98.32(7) . . ?
C4 Co1 C7 110.17(7) . . ?
C4 Co1 C8 146.68(8) . . ?
C4 Co1 C5 120.30(7) . . ?
C4 Co1 C13 159.57(7) . . ?
C62 Co1 C6 167.30(8) . . ?
C62 Co1 C7 138.93(8) . . ?
C62 Co1 C8 107.08(7) . . ?
C62 Co1 C5 128.43(8) . . ?
C62 Co1 C13 101.90(7) . . ?
C62 Co1 C4 93.09(8) . . ?
C33 Co2 C34 39.50(6) . . ?
C33 Co2 C40 65.47(6) . . ?
C33 Co2 C35 65.34(6) . . ?
C34 Co2 C40 66.20(6) . . ?
C34 Co2 C35 38.89(6) . . ?
C32 Co2 C33 40.55(6) . . ?
C32 Co2 C34 67.89(6) . . ?
C32 Co2 C40 39.04(6) . . ?
C32 Co2 C35 66.87(6) . . ?
C40 Co2 C35 39.71(6) . . ?
C64 Co2 C33 163.89(8) . . ?
C64 Co2 C34 124.41(8) . . ?
C64 Co2 C32 144.48(8) . . ?
C64 Co2 C40 110.52(8) . . ?
C64 Co2 C35 101.22(8) . . ?
C64 Co2 C60 92.14(9) . . ?
C60 Co2 C33 99.16(8) . . ?
C60 Co2 C34 122.46(8) . . ?
C60 Co2 C32 108.79(7) . . ?
C60 Co2 C40 145.04(8) . . ?
C60 Co2 C35 161.34(8) . . ?
C8 N9 C10 111.64(13) . . ?
C8 N9 C31 116.43(13) . . ?
C31 N9 C10 115.42(13) . . ?
C6 N26 H26 118.5 . . ?
C6 N26 C27 123.06(13) . . ?
C27 N26 H26 118.5 . . ?
C35 N36 C58 117.86(14) . . ?
C35 N36 C37 113.25(13) . . ?
C58 N36 C37 112.19(14) . . ?
C33 N53 H53 118.1 . . ?
C33 N53 C54 123.86(14) . . ?
C54 N53 H53 118.1 . . ?
C40 N39 C38 110.94(13) . . ?
C40 N39 C57 116.33(14) . . ?
C57 N39 C38 114.44(14) . . ?
C13 N12 C11 113.13(13) . . ?
C13 N12 C30 118.27(13) . . ?
C30 N12 C11 112.88(13) . . ?
N26 C6 Co1 131.88(11) . . ?
N26 C6 C7 121.92(14) . . ?
N26 C6 C5 127.98(15) . . ?
C7 C6 Co1 69.95(9) . . ?
C5 C6 Co1 70.95(9) . . ?
C5 C6 C7 109.58(14) . . ?
C6 C7 Co1 69.55(9) . . ?
C6 C7 C20 125.41(14) . . ?
C8 C7 Co1 72.17(9) . . ?
C8 C7 C6 106.76(14) . . ?
C8 C7 C20 127.15(15) . . ?
C20 C7 Co1 130.58(11) . . ?
N53 C33 Co2 132.30(12) . . ?
N53 C33 C34 120.89(14) . . ?
N53 C33 C32 128.98(15) . . ?
C34 C33 Co2 71.08(9) . . ?
C34 C33 C32 109.61(14) . . ?
C32 C33 Co2 69.45(9) . . ?
C33 C34 Co2 69.43(9) . . ?
C33 C34 C47 123.84(15) . . ?
C47 C34 Co2 128.48(11) . . ?
C35 C34 Co2 70.94(9) . . ?
C35 C34 C33 106.94(14) . . ?
C35 C34 C47 129.02(15) . . ?
C15 C14 C5 118.90(15) . . ?
C19 C14 C5 122.11(15) . . ?
C19 C14 C15 118.98(15) . . ?
N9 C8 Co1 130.92(11) . . ?
N9 C8 C7 128.47(15) . . ?
N9 C8 C13 122.93(14) . . ?
C7 C8 Co1 69.11(9) . . ?
C7 C8 C13 108.44(14) . . ?
C13 C8 Co1 69.23(9) . . ?
C46 C41 C32 123.01(15) . . ?
C42 C41 C32 118.30(15) . . ?
C42 C41 C46 118.69(15) . . ?
C6 C5 Co1 69.19(9) . . ?
C6 C5 C14 126.54(14) . . ?
C14 C5 Co1 133.13(11) . . ?
C13 C5 Co1 70.30(9) . . ?
C13 C5 C6 106.05(14) . . ?
C13 C5 C14 126.57(14) . . ?
C33 C32 Co2 70.00(9) . . ?
C33 C32 C41 128.21(15) . . ?
C41 C32 Co2 131.25(12) . . ?
C40 C32 Co2 71.81(9) . . ?
C40 C32 C33 105.93(14) . . ?
C40 C32 C41 124.95(14) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C20 120.37(16) . . ?
N39 C40 Co2 131.57(12) . . ?
N39 C40 C32 127.66(15) . . ?
N39 C40 C35 122.93(14) . . ?
C32 C40 Co2 69.14(9) . . ?
C32 C40 C35 109.12(14) . . ?
C35 C40 Co2 70.31(9) . . ?
C52 C47 C34 120.35(15) . . ?
C52 C47 C48 118.98(15) . . ?
C48 C47 C34 120.67(15) . . ?
N12 C13 Co1 128.42(12) . . ?
N12 C13 C8 121.63(14) . . ?
N12 C13 C5 129.12(14) . . ?
C8 C13 Co1 70.97(9) . . ?
C5 C13 Co1 70.42(9) . . ?
C5 C13 C8 109.07(14) . . ?
N26 C27 H27 108.5 . . ?
N26 C27 C29 108.77(14) . . ?
N26 C27 C28 111.39(14) . . ?
C29 C27 H27 108.5 . . ?
C29 C27 C28 111.02(15) . . ?
C28 C27 H27 108.5 . . ?
C25 C20 C7 122.27(15) . . ?
C21 C20 C7 119.11(15) . . ?
C21 C20 C25 118.60(15) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.57(16) . . ?
C45 C46 H46 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.04(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.54(16) . . ?
C18 C19 H19 119.7 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.51(16) . . ?
C51 C52 H52 119.7 . . ?
N9 C10 H10A 109.0 . . ?
N9 C10 H10B 109.0 . . ?
N9 C10 C11 112.74(14) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N36 C35 Co2 128.47(12) . . ?
N36 C35 C34 129.57(15) . . ?
N36 C35 C40 122.03(15) . . ?
C34 C35 Co2 70.17(9) . . ?
C34 C35 C40 108.28(14) . . ?
C40 C35 Co2 69.98(9) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.16(16) . . ?
C44 C45 H45 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.01(17) . . ?
C49 C48 H48 120.0 . . ?
C25 C24 H24 119.6 . . ?
C23 C24 C25 120.73(17) . . ?
C23 C24 H24 119.6 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.51(16) . . ?
C43 C44 H44 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.29(16) . . ?
C43 C42 H42 119.9 . . ?
N9 C31 H31A 109.5 . . ?
N9 C31 H31B 109.5 . . ?
N9 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N39 C38 H38A 109.1 . . ?
N39 C38 H38B 109.1 . . ?
N39 C38 C37 112.64(14) . . ?
H38A C38 H38B 107.8 . . ?
C37 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.22(17) . . ?
C17 C18 H18 119.9 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.14(17) . . ?
C50 C51 H51 119.9 . . ?
N53 C54 H54 108.4 . . ?
N53 C54 C56 111.10(15) . . ?
N53 C54 C55 108.84(15) . . ?
C56 C54 H54 108.4 . . ?
C56 C54 C55 111.72(16) . . ?
C55 C54 H54 108.4 . . ?
C44 C43 C42 120.71(17) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
N12 C11 C10 109.82(14) . . ?
N12 C11 H11A 109.7 . . ?
N12 C11 H11B 109.7 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.01(17) . . ?
C49 C50 H50 120.0 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 119.09(17) . . ?
C22 C23 H23 120.5 . . ?
N36 C58 H58A 109.5 . . ?
N36 C58 H58B 109.5 . . ?
N36 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.83(17) . . ?
C16 C17 H17 120.1 . . ?
N12 C30 H30A 109.5 . . ?
N12 C30 H30B 109.5 . . ?
N12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N36 C37 C38 109.82(14) . . ?
N36 C37 H37A 109.7 . . ?
N36 C37 H37B 109.7 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.54(17) . . ?
C22 C21 H21 119.7 . . ?
O63 C64 Co2 174.00(18) . . ?
O3 C4 Co1 177.38(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.38(17) . . ?
C17 C16 H16 119.8 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N39 C57 H57A 109.5 . . ?
N39 C57 H57B 109.5 . . ?
N39 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O61 C62 Co1 175.57(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.33(17) . . ?
C50 C49 H49 119.8 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O59 C60 Co2 177.61(19) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C23 C22 C21 120.66(18) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?

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
Co1 C6 C7 C8 63.03(11) . . . . ?
Co1 C6 C7 C20 -125.93(16) . . . . ?
Co1 C6 C5 C14 128.95(16) . . . . ?
Co1 C6 C5 C13 -61.02(11) . . . . ?
Co1 C7 C8 N9 -126.31(17) . . . . ?
Co1 C7 C8 C13 58.17(11) . . . . ?
Co1 C7 C20 C25 -32.6(2) . . . . ?
Co1 C7 C20 C21 149.00(14) . . . . ?
Co1 C8 C13 N12 -124.03(15) . . . . ?
Co1 C8 C13 C5 60.37(11) . . . . ?
Co1 C5 C13 N12 124.12(17) . . . . ?
Co1 C5 C13 C8 -60.71(11) . . . . ?
Co2 C33 C34 C47 -123.27(16) . . . . ?
Co2 C33 C34 C35 61.38(11) . . . . ?
Co2 C33 C32 C41 127.33(17) . . . . ?
Co2 C33 C32 C40 -63.30(11) . . . . ?
Co2 C34 C47 C52 -13.9(2) . . . . ?
Co2 C34 C47 C48 166.30(13) . . . . ?
Co2 C34 C35 N36 -124.05(18) . . . . ?
Co2 C34 C35 C40 59.83(11) . . . . ?
Co2 C32 C40 N39 127.07(17) . . . . ?
Co2 C32 C40 C35 -59.09(11) . . . . ?
Co2 C40 C35 N36 123.58(15) . . . . ?
Co2 C40 C35 C34 -59.95(11) . . . . ?
N9 C8 C13 Co1 126.09(15) . . . . ?
N9 C8 C13 N12 2.1(2) . . . . ?
N9 C8 C13 C5 -173.54(14) . . . . ?
N9 C10 C11 N12 62.41(18) . . . . ?
N26 C6 C7 Co1 127.58(15) . . . . ?
N26 C6 C7 C8 -169.39(14) . . . . ?
N26 C6 C7 C20 1.6(2) . . . . ?
N26 C6 C5 Co1 -128.78(17) . . . . ?
N26 C6 C5 C14 0.2(3) . . . . ?
N26 C6 C5 C13 170.20(15) . . . . ?
N53 C33 C34 Co2 128.61(15) . . . . ?
N53 C33 C34 C47 5.3(2) . . . . ?
N53 C33 C34 C35 -170.02(14) . . . . ?
N53 C33 C32 Co2 -128.40(17) . . . . ?
N53 C33 C32 C41 -1.1(3) . . . . ?
N53 C33 C32 C40 168.29(16) . . . . ?
N39 C40 C35 Co2 -127.44(16) . . . . ?
N39 C40 C35 N36 -3.9(2) . . . . ?
N39 C40 C35 C34 172.61(15) . . . . ?
N39 C38 C37 N36 -63.03(19) . . . . ?
C6 N26 C27 C29 126.18(16) . . . . ?
C6 N26 C27 C28 -111.14(17) . . . . ?
C6 C7 C8 Co1 -61.31(10) . . . . ?
C6 C7 C8 N9 172.38(15) . . . . ?
C6 C7 C8 C13 -3.14(17) . . . . ?
C6 C7 C20 C25 59.9(2) . . . . ?
C6 C7 C20 C21 -118.44(19) . . . . ?
C6 C5 C13 Co1 60.29(11) . . . . ?
C6 C5 C13 N12 -175.59(16) . . . . ?
C6 C5 C13 C8 -0.42(18) . . . . ?
C7 C6 C5 Co1 59.49(11) . . . . ?
C7 C6 C5 C14 -171.56(15) . . . . ?
C7 C6 C5 C13 -1.53(18) . . . . ?
C7 C8 C13 Co1 -58.10(11) . . . . ?
C7 C8 C13 N12 177.88(14) . . . . ?
C7 C8 C13 C5 2.28(18) . . . . ?
C7 C20 C21 C22 178.39(18) . . . . ?
C33 N53 C54 C56 -107.11(19) . . . . ?
C33 N53 C54 C55 129.46(18) . . . . ?
C33 C34 C47 C52 75.7(2) . . . . ?
C33 C34 C47 C48 -104.1(2) . . . . ?
C33 C34 C35 Co2 -60.40(11) . . . . ?
C33 C34 C35 N36 175.55(16) . . . . ?
C33 C34 C35 C40 -0.56(18) . . . . ?
C33 C32 C40 Co2 62.09(11) . . . . ?
C33 C32 C40 N39 -170.84(16) . . . . ?
C33 C32 C40 C35 3.00(18) . . . . ?
C34 C33 C32 Co2 59.91(11) . . . . ?
C34 C33 C32 C41 -172.76(16) . . . . ?
C34 C33 C32 C40 -3.39(18) . . . . ?
C34 C47 C52 C51 178.69(16) . . . . ?
C34 C47 C48 C49 -178.76(16) . . . . ?
C14 C5 C13 Co1 -129.68(16) . . . . ?
C14 C5 C13 N12 -5.6(3) . . . . ?
C14 C5 C13 C8 169.60(15) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C14 C19 C18 C17 -0.2(3) . . . . ?
C8 N9 C10 C11 -43.35(19) . . . . ?
C8 C7 C20 C25 -130.84(18) . . . . ?
C8 C7 C20 C21 50.8(2) . . . . ?
C41 C32 C40 Co2 -128.10(16) . . . . ?
C41 C32 C40 N39 -1.0(3) . . . . ?
C41 C32 C40 C35 172.81(15) . . . . ?
C41 C46 C45 C44 1.1(3) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C5 C6 C7 Co1 -60.09(11) . . . . ?
C5 C6 C7 C8 2.94(18) . . . . ?
C5 C6 C7 C20 173.97(15) . . . . ?
C5 C14 C15 C16 -179.93(16) . . . . ?
C5 C14 C19 C18 -179.70(15) . . . . ?
C32 C33 C34 Co2 -58.92(11) . . . . ?
C32 C33 C34 C47 177.81(15) . . . . ?
C32 C33 C34 C35 2.45(18) . . . . ?
C32 C41 C46 C45 177.37(15) . . . . ?
C32 C41 C42 C43 -177.95(16) . . . . ?
C32 C40 C35 Co2 58.38(11) . . . . ?
C32 C40 C35 N36 -178.04(14) . . . . ?
C32 C40 C35 C34 -1.57(18) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C25 C24 C23 C22 0.9(3) . . . . ?
C40 N39 C38 C37 44.0(2) . . . . ?
C47 C34 C35 Co2 124.57(17) . . . . ?
C47 C34 C35 N36 0.5(3) . . . . ?
C47 C34 C35 C40 -175.60(16) . . . . ?
C47 C52 C51 C50 0.6(3) . . . . ?
C47 C48 C49 C50 -0.5(3) . . . . ?
C13 N12 C11 C10 -46.45(19) . . . . ?
C27 N26 C6 Co1 -53.6(2) . . . . ?
C27 N26 C6 C7 -144.53(15) . . . . ?
C27 N26 C6 C5 44.7(2) . . . . ?
C20 C7 C8 Co1 127.86(17) . . . . ?
C20 C7 C8 N9 1.5(3) . . . . ?
C20 C7 C8 C13 -173.97(15) . . . . ?
C20 C25 C24 C23 -0.9(3) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C46 C41 C32 Co2 12.6(2) . . . . ?
C46 C41 C32 C33 -83.8(2) . . . . ?
C46 C41 C32 C40 108.7(2) . . . . ?
C46 C41 C42 C43 2.4(3) . . . . ?
C46 C45 C44 C43 1.3(3) . . . . ?
C15 C14 C5 Co1 -173.83(13) . . . . ?
C15 C14 C5 C6 91.1(2) . . . . ?
C15 C14 C5 C13 -76.9(2) . . . . ?
C15 C14 C19 C18 -1.0(2) . . . . ?
C19 C14 C5 Co1 4.9(2) . . . . ?
C19 C14 C5 C6 -90.2(2) . . . . ?
C19 C14 C5 C13 101.8(2) . . . . ?
C19 C14 C15 C16 1.3(3) . . . . ?
C19 C18 C17 C16 0.9(3) . . . . ?
C52 C47 C48 C49 1.4(3) . . . . ?
C52 C51 C50 C49 0.4(3) . . . . ?
C10 N9 C8 Co1 102.07(16) . . . . ?
C10 N9 C8 C7 -162.99(16) . . . . ?
C10 N9 C8 C13 11.9(2) . . . . ?
C35 N36 C37 C38 45.51(19) . . . . ?
C35 C34 C47 C52 -110.0(2) . . . . ?
C35 C34 C47 C48 70.1(2) . . . . ?
C45 C44 C43 C42 -1.9(3) . . . . ?
C48 C47 C52 C51 -1.5(3) . . . . ?
C24 C25 C20 C7 -177.95(16) . . . . ?
C24 C25 C20 C21 0.4(3) . . . . ?
C24 C23 C22 C21 -0.6(3) . . . . ?
C42 C41 C32 Co2 -167.09(13) . . . . ?
C42 C41 C32 C33 96.5(2) . . . . ?
C42 C41 C32 C40 -71.0(2) . . . . ?
C42 C41 C46 C45 -3.0(2) . . . . ?
C31 N9 C8 Co1 -33.4(2) . . . . ?
C31 N9 C8 C7 61.5(2) . . . . ?
C31 N9 C8 C13 -123.54(17) . . . . ?
C31 N9 C10 C11 92.60(17) . . . . ?
C38 N39 C40 Co2 -103.85(16) . . . . ?
C38 N39 C40 C32 161.38(16) . . . . ?
C38 N39 C40 C35 -11.7(2) . . . . ?
C18 C17 C16 C15 -0.6(3) . . . . ?
C51 C50 C49 C48 -0.5(3) . . . . ?
C54 N53 C33 Co2 -57.7(2) . . . . ?
C54 N53 C33 C34 -149.60(16) . . . . ?
C54 N53 C33 C32 39.5(3) . . . . ?
C11 N12 C13 Co1 -73.58(18) . . . . ?
C11 N12 C13 C8 16.4(2) . . . . ?
C11 N12 C13 C5 -168.95(16) . . . . ?
C58 N36 C35 Co2 -59.3(2) . . . . ?
C58 N36 C35 C34 36.1(2) . . . . ?
C58 N36 C35 C40 -148.22(16) . . . . ?
C58 N36 C37 C38 -178.07(14) . . . . ?
C30 N12 C13 Co1 61.6(2) . . . . ?
C30 N12 C13 C8 151.63(15) . . . . ?
C30 N12 C13 C5 -33.7(2) . . . . ?
C30 N12 C11 C10 175.88(14) . . . . ?
C37 N36 C35 Co2 74.49(18) . . . . ?
C37 N36 C35 C34 169.92(16) . . . . ?
C37 N36 C35 C40 -14.4(2) . . . . ?
C57 N39 C40 Co2 29.3(2) . . . . ?
C57 N39 C40 C32 -65.5(2) . . . . ?
C57 N39 C40 C35 121.45(17) . . . . ?
C57 N39 C38 C37 -90.04(18) . . . . ?

_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.840
####################################################################### 
# 
# 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_220801RAL_SK_Co_FcPF6
_database_code_depnum_ccdc_archive 'CCDC 2358581'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-06-18 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         'C30 H37 Co N6, 2(F6 P)'
_chemical_formula_sum            'C30 H37 Co F12 N6 P2'
_chemical_formula_weight         830.52

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'
Co Co -2.3653 3.6143 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.91381(16)
_cell_length_b                   17.0734(2)
_cell_length_c                   17.7791(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.5732(14)
_cell_angle_gamma                90
_cell_volume                     3500.07(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15165
_cell_measurement_theta_min      3.664
_cell_measurement_theta_max      71.080

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    5.588
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.64a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.810
_oxdiff_exptl_absorpt_empirical_full_max 1.511
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100(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            32611
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.647
_diffrn_reflns_theta_max         71.180
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6590
_reflns_number_gt                6073
_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       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+1.6517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6590
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_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
Co1 Co 0.61101(2) 0.70843(2) 0.31090(2) 0.01227(7) Uani 1 1 d . . . . .
P2 P 0.59961(4) 0.71139(2) 0.01125(2) 0.01936(10) Uani 1 1 d . . . . .
P9 P 0.27755(4) 0.44982(3) 0.27944(3) 0.02477(11) Uani 1 1 d . . . . .
F6 F 0.65085(9) 0.77629(6) 0.07584(6) 0.0260(2) Uani 1 1 d . . . . .
F4 F 0.72343(9) 0.70382(6) -0.00777(6) 0.0297(2) Uani 1 1 d . . . . .
F3 F 0.56384(10) 0.77909(6) -0.05301(6) 0.0316(2) Uani 1 1 d . . . . .
F8 F 0.54865(10) 0.64636(6) -0.05342(6) 0.0336(3) Uani 1 1 d . . . . .
F13 F 0.30510(9) 0.42373(7) 0.36928(6) 0.0345(3) Uani 1 1 d . . . . .
F11 F 0.16477(9) 0.49600(7) 0.28907(7) 0.0370(3) Uani 1 1 d . . . . .
F5 F 0.47505(10) 0.71871(7) 0.02981(7) 0.0383(3) Uani 1 1 d . . . . .
F7 F 0.63506(11) 0.64451(6) 0.07584(6) 0.0387(3) Uani 1 1 d . . . . .
F10 F 0.39018(10) 0.40328(8) 0.27060(7) 0.0409(3) Uani 1 1 d . . . . .
F15 F 0.20058(10) 0.37257(7) 0.25675(7) 0.0426(3) Uani 1 1 d . . . . .
F12 F 0.35388(11) 0.52642(7) 0.30316(9) 0.0526(4) Uani 1 1 d . . . . .
F14 F 0.24928(10) 0.47444(9) 0.19029(7) 0.0544(4) Uani 1 1 d . . . . .
N20 N 0.85066(11) 0.63965(8) 0.29399(7) 0.0156(3) Uani 1 1 d . . . . .
N43 N 0.45467(12) 0.70516(8) 0.33653(8) 0.0171(3) Uani 1 1 d . . . . .
N37 N 0.66308(12) 0.71297(7) 0.49814(8) 0.0154(3) Uani 1 1 d . . . . .
H37 H 0.656397 0.665119 0.514899 0.018 Uiso 1 1 calc R U . . .
N46 N 0.56287(11) 0.62199(8) 0.23952(8) 0.0165(3) Uani 1 1 d . . . . .
N23 N 0.82849(12) 0.80608(8) 0.28812(8) 0.0167(3) Uani 1 1 d . . . . .
N49 N 0.54733(12) 0.78189(8) 0.22808(8) 0.0167(3) Uani 1 1 d . . . . .
C17 C 0.70026(13) 0.71876(9) 0.43338(9) 0.0132(3) Uani 1 1 d . . . . .
C19 C 0.79019(13) 0.67887(9) 0.33748(8) 0.0130(3) Uani 1 1 d . . . . .
C24 C 0.77811(13) 0.76297(9) 0.33390(9) 0.0136(3) Uani 1 1 d . . . . .
C18 C 0.73067(13) 0.65064(9) 0.39438(8) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.70804(13) 0.78676(9) 0.38635(9) 0.0133(3) Uani 1 1 d . . . . .
C31 C 0.72317(13) 0.56971(9) 0.42388(8) 0.0137(3) Uani 1 1 d . . . . .
C36 C 0.82352(13) 0.52806(9) 0.45922(9) 0.0163(3) Uani 1 1 d . . . . .
H36 H 0.897508 0.550790 0.462977 0.020 Uiso 1 1 calc R U . . .
C25 C 0.67913(13) 0.86915(9) 0.40205(8) 0.0140(3) Uani 1 1 d . . . . .
C47 C 0.52340(14) 0.57700(10) 0.19323(9) 0.0181(3) Uani 1 1 d . . . . .
C30 C 0.76730(14) 0.91847(9) 0.44287(9) 0.0171(3) Uani 1 1 d . . . . .
H30 H 0.844901 0.899941 0.458242 0.021 Uiso 1 1 calc R U . . .
C44 C 0.35796(15) 0.70424(10) 0.33352(9) 0.0188(3) Uani 1 1 d . . . . .
C32 C 0.61538(14) 0.53563(10) 0.41900(9) 0.0181(3) Uani 1 1 d . . . . .
H32 H 0.546566 0.563707 0.395706 0.022 Uiso 1 1 calc R U . . .
C35 C 0.81562(15) 0.45356(10) 0.48889(9) 0.0197(3) Uani 1 1 d . . . . .
H35 H 0.884139 0.425798 0.513467 0.024 Uiso 1 1 calc R U . . .
C50 C 0.50774(14) 0.82353(10) 0.17846(9) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.88381(15) 0.68500(10) 0.23282(10) 0.0216(4) Uani 1 1 d . . . . .
H21A H 0.817494 0.687310 0.186341 0.026 Uiso 1 1 calc R U . . .
H21B H 0.948948 0.658533 0.217926 0.026 Uiso 1 1 calc R U . . .
C28 C 0.62874(16) 1.02207(10) 0.43862(10) 0.0233(4) Uani 1 1 d . . . . .
H28 H 0.611462 1.073920 0.451531 0.028 Uiso 1 1 calc R U . . .
C38 C 0.63189(15) 0.77682(9) 0.54498(9) 0.0179(3) Uani 1 1 d . . . . .
H38 H 0.608298 0.823599 0.510815 0.022 Uiso 1 1 calc R U . . .
C34 C 0.70776(15) 0.41959(10) 0.48270(10) 0.0215(4) Uani 1 1 d . . . . .
H34 H 0.702426 0.368276 0.502177 0.026 Uiso 1 1 calc R U . . .
C51 C 0.46040(15) 0.87743(10) 0.11522(10) 0.0228(4) Uani 1 1 d . . . . .
H51A H 0.410563 0.848662 0.071739 0.034 Uiso 1 1 calc R U . . .
H51B H 0.523977 0.902161 0.098116 0.034 Uiso 1 1 calc R U . . .
H51C H 0.414731 0.917819 0.133141 0.034 Uiso 1 1 calc R U . . .
C29 C 0.74181(15) 0.99444(10) 0.46102(10) 0.0218(4) Uani 1 1 d . . . . .
H29 H 0.802026 1.027637 0.488875 0.026 Uiso 1 1 calc R U . . .
C42 C 0.83333(15) 0.55672(9) 0.27435(10) 0.0204(3) Uani 1 1 d . . . . .
H42A H 0.798423 0.530765 0.312106 0.031 Uiso 1 1 calc R U . . .
H42B H 0.908242 0.532326 0.275602 0.031 Uiso 1 1 calc R U . . .
H42C H 0.781698 0.551409 0.222156 0.031 Uiso 1 1 calc R U . . .
C33 C 0.60796(15) 0.46078(10) 0.44803(10) 0.0220(4) Uani 1 1 d . . . . .
H33 H 0.534123 0.437741 0.444081 0.026 Uiso 1 1 calc R U . . .
C22 C 0.91954(15) 0.76698(10) 0.26003(10) 0.0222(4) Uani 1 1 d . . . . .
H22A H 0.991665 0.764952 0.302344 0.027 Uiso 1 1 calc R U . . .
H22B H 0.935695 0.797471 0.216568 0.027 Uiso 1 1 calc R U . . .
C26 C 0.56572(14) 0.89775(10) 0.37893(9) 0.0176(3) Uani 1 1 d . . . . .
H26 H 0.505306 0.865037 0.350498 0.021 Uiso 1 1 calc R U . . .
C41 C 0.79084(15) 0.88273(10) 0.25660(10) 0.0233(4) Uani 1 1 d . . . . .
H41A H 0.762709 0.879144 0.199960 0.035 Uiso 1 1 calc R U . . .
H41B H 0.856170 0.919372 0.269902 0.035 Uiso 1 1 calc R U . . .
H41C H 0.728196 0.901499 0.278642 0.035 Uiso 1 1 calc R U . . .
C27 C 0.54101(15) 0.97382(10) 0.39736(10) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.463714 0.992867 0.381643 0.026 Uiso 1 1 calc R U . . .
C45 C 0.23356(15) 0.70309(12) 0.32711(11) 0.0289(4) Uani 1 1 d . . . . .
H45A H 0.193780 0.735956 0.283295 0.043 Uiso 1 1 calc R U . . .
H45B H 0.218457 0.723337 0.375201 0.043 Uiso 1 1 calc R U . . .
H45C H 0.204815 0.649218 0.318517 0.043 Uiso 1 1 calc R U . . .
C48 C 0.47280(16) 0.52104(11) 0.13251(10) 0.0272(4) Uani 1 1 d . . . . .
H48A H 0.403144 0.543746 0.097920 0.041 Uiso 1 1 calc R U . . .
H48B H 0.451943 0.473094 0.156121 0.041 Uiso 1 1 calc R U . . .
H48C H 0.529206 0.508548 0.102574 0.041 Uiso 1 1 calc R U . . .
C40 C 0.52910(16) 0.75048(11) 0.57461(11) 0.0281(4) Uani 1 1 d . . . . .
H40A H 0.463187 0.739245 0.530413 0.042 Uiso 1 1 calc R U . . .
H40B H 0.507860 0.792092 0.606410 0.042 Uiso 1 1 calc R U . . .
H40C H 0.549886 0.703088 0.606146 0.042 Uiso 1 1 calc R U . . .
C39 C 0.73634(17) 0.79878(11) 0.61065(11) 0.0288(4) Uani 1 1 d . . . . .
H39A H 0.758502 0.754013 0.645755 0.043 Uiso 1 1 calc R U . . .
H39B H 0.716350 0.843313 0.639553 0.043 Uiso 1 1 calc R U . . .
H39C H 0.801351 0.813135 0.588898 0.043 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
Co1 N46 1.9367(14) . ?
Co1 N49 1.9377(14) . ?
Co1 N43 2.0266(14) . ?
Co1 C18 2.0355(15) . ?
Co1 C16 2.0357(15) . ?
Co1 C19 2.1277(15) . ?
Co1 C24 2.1419(15) . ?
Co1 C17 2.1767(15) . ?
P2 F7 1.5989(12) . ?
P2 F4 1.5994(10) . ?
P2 F6 1.6020(10) . ?
P2 F8 1.6038(11) . ?
P2 F5 1.6041(11) . ?
P2 F3 1.6056(11) . ?
P9 F12 1.5881(12) . ?
P9 F14 1.5919(12) . ?
P9 F15 1.5992(12) . ?
P9 F10 1.6009(12) . ?
P9 F11 1.6037(11) . ?
P9 F13 1.6105(11) . ?
N20 C19 1.3586(19) . ?
N20 C42 1.461(2) . ?
N20 C21 1.468(2) . ?
N43 C44 1.140(2) . ?
N37 C17 1.337(2) . ?
N37 C38 1.4751(19) . ?
N37 H37 0.8800 . ?
N46 C47 1.138(2) . ?
N23 C24 1.346(2) . ?
N23 C41 1.450(2) . ?
N23 C22 1.464(2) . ?
N49 C50 1.139(2) . ?
C17 C18 1.446(2) . ?
C17 C16 1.447(2) . ?
C19 C24 1.443(2) . ?
C19 C18 1.456(2) . ?
C24 C16 1.457(2) . ?
C18 C31 1.489(2) . ?
C16 C25 1.491(2) . ?
C31 C32 1.393(2) . ?
C31 C36 1.397(2) . ?
C36 C35 1.389(2) . ?
C36 H36 0.9500 . ?
C25 C26 1.398(2) . ?
C25 C30 1.398(2) . ?
C47 C48 1.454(2) . ?
C30 C29 1.388(2) . ?
C30 H30 0.9500 . ?
C44 C45 1.458(2) . ?
C32 C33 1.389(2) . ?
C32 H32 0.9500 . ?
C35 C34 1.389(2) . ?
C35 H35 0.9500 . ?
C50 C51 1.453(2) . ?
C21 C22 1.507(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C28 C27 1.387(2) . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C38 C40 1.518(2) . ?
C38 C39 1.524(2) . ?
C38 H38 1.0000 . ?
C34 C33 1.385(2) . ?
C34 H34 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C29 H29 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C33 H33 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C27 H27 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N46 Co1 N49 90.03(6) . . ?
N46 Co1 N43 89.36(5) . . ?
N49 Co1 N43 88.99(6) . . ?
N46 Co1 C18 98.40(6) . . ?
N49 Co1 C18 159.43(6) . . ?
N43 Co1 C18 109.72(6) . . ?
N46 Co1 C16 163.30(6) . . ?
N49 Co1 C16 97.14(6) . . ?
N43 Co1 C16 105.76(6) . . ?
C18 Co1 C16 70.16(6) . . ?
N46 Co1 C19 94.59(6) . . ?
N49 Co1 C19 120.10(6) . . ?
N43 Co1 C19 150.58(6) . . ?
C18 Co1 C19 40.86(6) . . ?
C16 Co1 C19 68.77(6) . . ?
N46 Co1 C24 124.34(6) . . ?
N49 Co1 C24 91.78(6) . . ?
N43 Co1 C24 146.27(6) . . ?
C18 Co1 C24 67.96(6) . . ?
C16 Co1 C24 40.73(6) . . ?
C19 Co1 C24 39.50(6) . . ?
N46 Co1 C17 134.98(6) . . ?
N49 Co1 C17 134.99(6) . . ?
N43 Co1 C17 91.29(5) . . ?
C18 Co1 C17 39.98(6) . . ?
C16 Co1 C17 40.02(6) . . ?
C19 Co1 C17 65.59(6) . . ?
C24 Co1 C17 64.99(6) . . ?
F7 P2 F4 90.18(6) . . ?
F7 P2 F6 89.71(6) . . ?
F4 P2 F6 90.12(6) . . ?
F7 P2 F8 90.26(6) . . ?
F4 P2 F8 89.74(6) . . ?
F6 P2 F8 179.85(7) . . ?
F7 P2 F5 89.93(7) . . ?
F4 P2 F5 179.63(7) . . ?
F6 P2 F5 90.23(6) . . ?
F8 P2 F5 89.91(6) . . ?
F7 P2 F3 179.48(6) . . ?
F4 P2 F3 90.09(6) . . ?
F6 P2 F3 89.84(6) . . ?
F8 P2 F3 90.20(6) . . ?
F5 P2 F3 89.81(7) . . ?
F12 P9 F14 90.60(8) . . ?
F12 P9 F15 179.22(8) . . ?
F14 P9 F15 90.14(8) . . ?
F12 P9 F10 89.82(7) . . ?
F14 P9 F10 90.33(7) . . ?
F15 P9 F10 90.42(7) . . ?
F12 P9 F11 90.34(7) . . ?
F14 P9 F11 90.20(7) . . ?
F15 P9 F11 89.41(7) . . ?
F10 P9 F11 179.45(7) . . ?
F12 P9 F13 90.25(7) . . ?
F14 P9 F13 179.15(8) . . ?
F15 P9 F13 89.01(7) . . ?
F10 P9 F13 89.62(6) . . ?
F11 P9 F13 89.85(6) . . ?
C19 N20 C42 123.41(13) . . ?
C19 N20 C21 116.22(13) . . ?
C42 N20 C21 112.49(12) . . ?
C44 N43 Co1 164.81(13) . . ?
C17 N37 C38 128.07(13) . . ?
C17 N37 H37 116.0 . . ?
C38 N37 H37 116.0 . . ?
C47 N46 Co1 171.51(13) . . ?
C24 N23 C41 125.87(14) . . ?
C24 N23 C22 116.00(13) . . ?
C41 N23 C22 117.61(13) . . ?
C50 N49 Co1 178.11(14) . . ?
N37 C17 C18 122.05(14) . . ?
N37 C17 C16 129.79(14) . . ?
C18 C17 C16 107.93(13) . . ?
N37 C17 Co1 132.15(11) . . ?
C18 C17 Co1 64.75(8) . . ?
C16 C17 Co1 64.74(8) . . ?
N20 C19 C24 121.78(13) . . ?
N20 C19 C18 130.78(14) . . ?
C24 C19 C18 107.42(13) . . ?
N20 C19 Co1 129.54(11) . . ?
C24 C19 Co1 70.78(8) . . ?
C18 C19 Co1 66.17(8) . . ?
N23 C24 C19 121.09(14) . . ?
N23 C24 C16 130.49(14) . . ?
C19 C24 C16 108.42(13) . . ?
N23 C24 Co1 131.07(11) . . ?
C19 C24 Co1 69.72(8) . . ?
C16 C24 Co1 65.72(8) . . ?
C17 C18 C19 106.95(13) . . ?
C17 C18 C31 122.21(13) . . ?
C19 C18 C31 129.42(13) . . ?
C17 C18 Co1 75.28(9) . . ?
C19 C18 Co1 72.97(9) . . ?
C31 C18 Co1 127.86(11) . . ?
C17 C16 C24 106.04(13) . . ?
C17 C16 C25 126.67(13) . . ?
C24 C16 C25 125.40(13) . . ?
C17 C16 Co1 75.25(9) . . ?
C24 C16 Co1 73.56(8) . . ?
C25 C16 Co1 128.57(11) . . ?
C32 C31 C36 119.13(14) . . ?
C32 C31 C18 120.14(14) . . ?
C36 C31 C18 120.70(14) . . ?
C35 C36 C31 120.31(15) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C26 C25 C30 119.11(14) . . ?
C26 C25 C16 121.75(14) . . ?
C30 C25 C16 119.11(14) . . ?
N46 C47 C48 178.51(18) . . ?
C29 C30 C25 120.23(15) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
N43 C44 C45 178.26(18) . . ?
C33 C32 C31 120.33(15) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C35 C36 120.14(15) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N49 C50 C51 178.43(18) . . ?
N20 C21 C22 111.04(13) . . ?
N20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C27 C28 C29 119.85(16) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N37 C38 C40 108.47(13) . . ?
N37 C38 C39 109.96(14) . . ?
C40 C38 C39 112.44(14) . . ?
N37 C38 H38 108.6 . . ?
C40 C38 H38 108.6 . . ?
C39 C38 H38 108.6 . . ?
C33 C34 C35 119.78(15) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C29 C30 120.28(16) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
N20 C42 H42A 109.5 . . ?
N20 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N20 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C33 C32 120.30(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
N23 C22 C21 111.05(13) . . ?
N23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
N23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C27 C26 C25 120.25(15) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N23 C41 H41A 109.5 . . ?
N23 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N23 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C27 C26 120.26(16) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C38 N37 C17 C18 178.38(14) . . . . ?
C38 N37 C17 C16 -7.8(3) . . . . ?
C38 N37 C17 Co1 -98.06(18) . . . . ?
C42 N20 C19 C24 -157.94(14) . . . . ?
C21 N20 C19 C24 -11.3(2) . . . . ?
C42 N20 C19 C18 23.7(3) . . . . ?
C21 N20 C19 C18 170.40(15) . . . . ?
C42 N20 C19 Co1 -67.4(2) . . . . ?
C21 N20 C19 Co1 79.25(18) . . . . ?
C41 N23 C24 C19 155.33(15) . . . . ?
C22 N23 C24 C19 -16.2(2) . . . . ?
C41 N23 C24 C16 -25.5(3) . . . . ?
C22 N23 C24 C16 162.95(16) . . . . ?
C41 N23 C24 Co1 66.0(2) . . . . ?
C22 N23 C24 Co1 -105.52(16) . . . . ?
N20 C19 C24 N23 -1.3(2) . . . . ?
C18 C19 C24 N23 177.39(13) . . . . ?
Co1 C19 C24 N23 -126.52(14) . . . . ?
N20 C19 C24 C16 179.43(14) . . . . ?
C18 C19 C24 C16 -1.91(16) . . . . ?
Co1 C19 C24 C16 54.18(10) . . . . ?
N20 C19 C24 Co1 125.25(14) . . . . ?
C18 C19 C24 Co1 -56.09(10) . . . . ?
N37 C17 C18 C19 -167.91(14) . . . . ?
C16 C17 C18 C19 17.07(16) . . . . ?
Co1 C17 C18 C19 66.63(10) . . . . ?
N37 C17 C18 C31 -0.3(2) . . . . ?
C16 C17 C18 C31 -175.32(13) . . . . ?
Co1 C17 C18 C31 -125.76(14) . . . . ?
N37 C17 C18 Co1 125.46(14) . . . . ?
C16 C17 C18 Co1 -49.56(10) . . . . ?
N20 C19 C18 C17 169.24(15) . . . . ?
C24 C19 C18 C17 -9.26(16) . . . . ?
Co1 C19 C18 C17 -68.21(10) . . . . ?
N20 C19 C18 C31 2.8(3) . . . . ?
C24 C19 C18 C31 -175.67(14) . . . . ?
Co1 C19 C18 C31 125.39(16) . . . . ?
N20 C19 C18 Co1 -122.55(17) . . . . ?
C24 C19 C18 Co1 58.95(10) . . . . ?
N37 C17 C16 C24 167.41(15) . . . . ?
C18 C17 C16 C24 -18.08(16) . . . . ?
Co1 C17 C16 C24 -67.65(10) . . . . ?
N37 C17 C16 C25 2.5(3) . . . . ?
C18 C17 C16 C25 177.00(14) . . . . ?
Co1 C17 C16 C25 127.43(16) . . . . ?
N37 C17 C16 Co1 -124.94(16) . . . . ?
C18 C17 C16 Co1 49.57(10) . . . . ?
N23 C24 C16 C17 -166.94(15) . . . . ?
C19 C24 C16 C17 12.27(16) . . . . ?
Co1 C24 C16 C17 68.83(10) . . . . ?
N23 C24 C16 C25 -1.8(3) . . . . ?
C19 C24 C16 C25 177.44(14) . . . . ?
Co1 C24 C16 C25 -126.00(15) . . . . ?
N23 C24 C16 Co1 124.23(17) . . . . ?
C19 C24 C16 Co1 -56.56(10) . . . . ?
C17 C18 C31 C32 70.8(2) . . . . ?
C19 C18 C31 C32 -124.56(17) . . . . ?
Co1 C18 C31 C32 -25.4(2) . . . . ?
C17 C18 C31 C36 -106.85(17) . . . . ?
C19 C18 C31 C36 57.7(2) . . . . ?
Co1 C18 C31 C36 156.88(12) . . . . ?
C32 C31 C36 C35 0.1(2) . . . . ?
C18 C31 C36 C35 177.87(14) . . . . ?
C17 C16 C25 C26 -84.8(2) . . . . ?
C24 C16 C25 C26 113.05(18) . . . . ?
Co1 C16 C25 C26 16.0(2) . . . . ?
C17 C16 C25 C30 93.41(19) . . . . ?
C24 C16 C25 C30 -68.7(2) . . . . ?
Co1 C16 C25 C30 -165.77(12) . . . . ?
C26 C25 C30 C29 0.9(2) . . . . ?
C16 C25 C30 C29 -177.35(14) . . . . ?
C36 C31 C32 C33 -0.8(2) . . . . ?
C18 C31 C32 C33 -178.56(14) . . . . ?
C31 C36 C35 C34 0.8(2) . . . . ?
C19 N20 C21 C22 38.89(19) . . . . ?
C42 N20 C21 C22 -170.87(14) . . . . ?
C17 N37 C38 C40 142.99(16) . . . . ?
C17 N37 C38 C39 -93.69(19) . . . . ?
C36 C35 C34 C33 -1.1(2) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C25 C30 C29 C28 -0.2(2) . . . . ?
C35 C34 C33 C32 0.4(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C24 N23 C22 C21 43.90(19) . . . . ?
C41 N23 C22 C21 -128.34(16) . . . . ?
N20 C21 C22 N23 -54.84(19) . . . . ?
C30 C25 C26 C27 -0.9(2) . . . . ?
C16 C25 C26 C27 177.28(14) . . . . ?
C29 C28 C27 C26 0.5(3) . . . . ?
C25 C26 C27 C28 0.2(2) . . . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_240212ral_sk_193_100k
_database_code_depnum_ccdc_archive 'CCDC 2358583'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C H2 Cl2, C24 H30 N3'
_chemical_formula_sum            'C25 H32 Cl2 F6 N3 P'
_chemical_formula_weight         590.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H31Cl2F6N3P
_chemical_oxdiff_usercomment     DCM/HEXANE
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.45500(10)
_cell_length_b                   11.03070(10)
_cell_length_c                   17.1937(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7140(10)
_cell_angle_gamma                90
_cell_volume                     2735.76(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17415
_cell_measurement_temperature    100.2(8)
_cell_measurement_theta_max      76.1870
_cell_measurement_theta_min      4.7370
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 11 0.0826
3 7 -1 0.0289
1 1 -11 0.0641
-8 4 -2 0.0298
7 -5 -3 0.0308
8 -3 5 0.0494
4 -6 -2 0.0275
1 -7 -2 0.0268
-2 -7 1 0.0435
7 5 -1 0.0253
-7 -5 -1 0.0225
9 0 -1 0.0205
-9 -1 -3 0.0208

_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.7895 0.0161 11.1570 -0.0054 -0.3915 -0.9202
3.4719 6.6139 -1.4126 0.0248 0.9635 -0.2665
1.1987 0.7995 -11.0659 0.0083 0.5009 0.8654
-7.8274 3.6352 -1.7761 0.9805 0.1831 0.0714
6.8209 -4.5839 -3.3081 -0.8941 -0.1693 0.4146
7.5460 -2.6779 4.5468 -0.9221 -0.1709 -0.3472
4.1266 -6.2894 -2.4381 -0.7270 -0.5042 0.4661
0.7767 -6.9756 -2.4357 -0.4339 -0.7158 0.5471
-1.6909 -7.0406 0.5792 -0.2170 -0.9176 0.3331
7.2140 4.5783 -0.5674 -0.4600 0.8409 -0.2852
-6.9700 -4.7120 -0.8322 0.4393 -0.8017 0.4054
9.3703 0.3160 -0.7716 -0.9005 0.4272 -0.0813
-8.6835 -1.2298 -3.0738 0.8126 -0.3836 0.4389

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.468
_diffrn_reflns_theta_min         4.766
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.2(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 121.00   0.50    0.05    --   46.78  38.00 150.00  178
  2  ω     32.00 121.00   0.50    0.05    --   46.78  38.00  90.00  178
  3  ω     32.00 121.00   0.50    0.05    --   46.78  38.00  60.00  178
  4  ω     32.00 121.00   0.50    0.05    --   46.78  38.00   0.00  178
  5  ω     32.00 121.00   0.50    0.05    --   46.78  38.00 -60.00  178
  6  ω     32.00 121.00   0.50    0.05    --   46.78  38.00-120.00  178
  7  ω     32.00 121.00   0.50    0.05    --   46.78  38.00-150.00  178
  8  ω     30.00  56.00   0.50    0.17    --  106.28 -15.00  30.00   52
  9  ω     34.00  61.00   0.50    0.17    --  106.28 -45.00  30.00   54
 10  ω    105.00 178.00   0.50    0.17    --  106.28  95.00 120.00  146
 11  ω     34.00  61.00   0.50    0.17    --  106.28 -45.00  60.00   54
 12  ω     34.00  61.00   0.50    0.17    --  106.28 -45.00   0.00   54
 13  ω     34.00  61.00   0.50    0.17    --  106.28 -45.00 -60.00   54
 14  ω     33.00  77.00   0.50    0.17    --  106.28 -61.00 -90.00   88
 15  ω     34.00  61.00   0.50    0.17    --  106.28 -45.00-180.00   54
 16  ω     33.00  99.00   0.50    0.17    --  106.28 -77.00-120.00  132
 17  ω     34.00  61.00   0.50    0.17    --  106.28 -45.00 150.00   54
 18  ω     30.00  56.00   0.50    0.17    --  106.28 -15.00 150.00   52
 19  ω     33.00 106.00   0.50    0.17    --  106.28 -95.00  30.00  146
 20  ω     33.00 106.00   0.50    0.17    --  106.28 -95.00  10.00  146
 21  ω     33.00 106.00   0.50    0.17    --  106.28 -95.00 120.00  146
 22  ω     34.00  94.00   0.50    0.05    --   46.78-125.00 120.00  120
 23  ω     -9.00  79.00   0.50    0.05    --   46.78 -95.00  10.00  176
 24  ω     33.00 106.00   0.50    0.17    --  106.28 -95.00-120.00  146
 25  ω     33.00 106.00   0.50    0.17    --  106.28 -95.00-180.00  146
 26  ω    -46.00 -19.00   0.50    0.17    --  -91.75  45.00 -60.00   54
 27  ω    -41.00 -15.00   0.50    0.17    --  -91.75  15.00 -60.00   52
 28  ω    -41.00 -15.00   0.50    0.17    --  -91.75  15.00 -30.00   52
 29  ω    -41.00 -15.00   0.50    0.17    --  -91.75  15.00   0.00   52
 30  ω   -164.00 -83.00   0.50    0.17    --  -91.75 -95.00  10.00  162
 31  ω   -164.00-107.00   0.50    0.17    --  -91.75 -95.00 -90.00  114
 32  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00  30.00  174
 33  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00 120.00  174
 34  ω    -79.00  26.00   0.50    0.05    --  -46.78  95.00 120.00  210
 35  ω    -80.00 -19.00   0.50    0.17    --  -91.75  95.00 120.00  122
 36  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00 150.00  174
 37  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00   0.00  174
 38  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00 -30.00  174
 39  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00 -90.00  174
 40  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00-150.00  174
 41  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00-180.00  174
 42  ω   -164.00-113.00   0.50    0.17    --  -91.75 -45.00-120.00  102
 43  ω   -166.00 -76.00   0.50    0.17    --  -91.75 -30.00-150.00  180
 44  ω   -166.00 -76.00   0.50    0.17    --  -91.75 -30.00 -90.00  180
 45  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00  60.00  174
 46  ω   -164.00 -77.00   0.50    0.17    --  -91.75 -45.00  90.00  174
 47  ω   -166.00 -76.00   0.50    0.17    --  -91.75 -30.00  60.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0985392000
_diffrn_orient_matrix_UB_12      0.0538622000
_diffrn_orient_matrix_UB_13      -0.0075339000
_diffrn_orient_matrix_UB_21      0.0389216000
_diffrn_orient_matrix_UB_22      0.1183059000
_diffrn_orient_matrix_UB_23      -0.0325054000
_diffrn_orient_matrix_UB_31      -0.0138235000
_diffrn_orient_matrix_UB_32      -0.0508516000
_diffrn_orient_matrix_UB_33      -0.0833790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4643
_reflns_number_total             5575
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+1.5983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1033
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C18(H18), C20(H20), C24(H24), C22(H22), C17(H17), C14(H14), C21(H21),
 C23(H23), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.69720(3) 0.42719(4) 0.17497(3) 0.02373(13) Uani 1 1 d . . . . .
Cl2 Cl 1.05523(3) 0.44772(5) 0.09901(3) 0.03540(14) Uani 1 1 d . . . . .
Cl1 Cl 0.95412(5) 0.22939(6) 0.05000(5) 0.0618(2) Uani 1 1 d . . . . .
F5 F 0.69557(8) 0.55132(10) 0.22346(7) 0.0298(3) Uani 1 1 d . . . . .
F1 F 0.75557(9) 0.49376(10) 0.11081(7) 0.0329(3) Uani 1 1 d . . . . .
F6 F 0.79226(8) 0.38948(11) 0.22200(7) 0.0333(3) Uani 1 1 d . . . . .
F4 F 0.63940(9) 0.36171(11) 0.23884(7) 0.0363(3) Uani 1 1 d . . . . .
F2 F 0.69933(10) 0.30385(11) 0.12608(7) 0.0394(3) Uani 1 1 d . . . . .
F3 F 0.60300(9) 0.46594(12) 0.12738(8) 0.0408(3) Uani 1 1 d . . . . .
N2 N 0.46419(10) 0.32546(13) 0.45054(9) 0.0187(3) Uani 1 1 d . . . . .
N3 N 0.47986(10) 0.49741(13) 0.33147(9) 0.0189(3) Uani 1 1 d . . . . .
N1 N 0.17206(10) 0.34403(14) 0.28703(9) 0.0215(3) Uani 1 1 d . . . . .
H1 H 0.157157 0.376290 0.241105 0.026 Uiso 1 1 calc R U . . .
C4 C 0.40739(11) 0.42612(15) 0.32831(10) 0.0170(3) Uani 1 1 d . . . . .
C13 C 0.26128(11) 0.35632(15) 0.46099(10) 0.0175(3) Uani 1 1 d . . . . .
C1 C 0.25904(12) 0.35908(15) 0.31480(10) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.29802(11) 0.29875(15) 0.38872(10) 0.0173(3) Uani 1 1 d . . . . .
H2 H 0.282277 0.210468 0.387259 0.021 Uiso 1 1 calc R U . . .
C5 C 0.32331(12) 0.43467(15) 0.28176(10) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.40377(11) 0.31543(15) 0.38006(10) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.425508 0.244597 0.349853 0.021 Uiso 1 1 calc R U . . .
C19 C 0.30198(11) 0.50524(15) 0.20952(10) 0.0182(3) Uani 1 1 d . . . . .
C18 C 0.25043(12) 0.48173(16) 0.46770(11) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.266254 0.533530 0.426464 0.025 Uiso 1 1 calc R U . . .
C20 C 0.34357(13) 0.47450(16) 0.14152(11) 0.0225(4) Uani 1 1 d . . . . .
H20 H 0.387326 0.410174 0.142305 0.027 Uiso 1 1 calc R U . . .
C9 C 0.55823(12) 0.47889(16) 0.38946(11) 0.0213(4) Uani 1 1 d . . . . .
H9A H 0.555512 0.540491 0.431124 0.026 Uiso 1 1 calc R U . . .
H9B H 0.617151 0.490285 0.364060 0.026 Uiso 1 1 calc R U . . .
C24 C 0.23866(12) 0.60089(17) 0.20762(11) 0.0230(4) Uani 1 1 d . . . . .
H24 H 0.209985 0.623316 0.253674 0.028 Uiso 1 1 calc R U . . .
C22 C 0.25807(13) 0.63050(16) 0.07098(11) 0.0224(4) Uani 1 1 d . . . . .
H22 H 0.242227 0.672137 0.023613 0.027 Uiso 1 1 calc R U . . .
C8 C 0.55695(12) 0.35396(16) 0.42526(11) 0.0218(4) Uani 1 1 d . . . . .
H8A H 0.574680 0.293119 0.386595 0.026 Uiso 1 1 calc R U . . .
H8B H 0.602742 0.350136 0.470571 0.026 Uiso 1 1 calc R U . . .
C17 C 0.21655(12) 0.53056(17) 0.53454(11) 0.0236(4) Uani 1 1 d . . . . .
H17 H 0.208367 0.615768 0.538279 0.028 Uiso 1 1 calc R U . . .
C14 C 0.23676(12) 0.28267(16) 0.52191(11) 0.0225(4) Uani 1 1 d . . . . .
H14 H 0.242027 0.197140 0.517436 0.027 Uiso 1 1 calc R U . . .
C21 C 0.32195(13) 0.53663(16) 0.07251(11) 0.0236(4) Uani 1 1 d . . . . .
H21 H 0.350852 0.514874 0.026438 0.028 Uiso 1 1 calc R U . . .
C10 C 0.09780(12) 0.27956(17) 0.32432(12) 0.0243(4) Uani 1 1 d . . . . .
H10 H 0.124591 0.242056 0.373721 0.029 Uiso 1 1 calc R U . . .
C23 C 0.21740(13) 0.66347(17) 0.13858(12) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.174799 0.729109 0.137774 0.031 Uiso 1 1 calc R U . . .
C15 C 0.20467(13) 0.33257(18) 0.58922(12) 0.0264(4) Uani 1 1 d . . . . .
H15 H 0.189624 0.281169 0.630904 0.032 Uiso 1 1 calc R U . . .
C6 C 0.46765(13) 0.21054(16) 0.49348(11) 0.0242(4) Uani 1 1 d . . . . .
H6A H 0.406261 0.192598 0.511673 0.036 Uiso 1 1 calc R U . . .
H6B H 0.512762 0.216951 0.538353 0.036 Uiso 1 1 calc R U . . .
H6C H 0.486232 0.145268 0.459108 0.036 Uiso 1 1 calc R U . . .
C16 C 0.19447(12) 0.45698(18) 0.59592(12) 0.0252(4) Uani 1 1 d . . . . .
H16 H 0.172638 0.491317 0.641981 0.030 Uiso 1 1 calc R U . . .
C7 C 0.48442(13) 0.60937(17) 0.28536(12) 0.0258(4) Uani 1 1 d . . . . .
H7A H 0.497872 0.589056 0.231762 0.039 Uiso 1 1 calc R U . . .
H7B H 0.533583 0.661781 0.308465 0.039 Uiso 1 1 calc R U . . .
H7C H 0.424862 0.651848 0.285133 0.039 Uiso 1 1 calc R U . . .
C12 C 0.05943(15) 0.17929(19) 0.27108(13) 0.0332(5) Uani 1 1 d . . . . .
H12A H 0.037087 0.214006 0.220862 0.050 Uiso 1 1 calc R U . . .
H12B H 0.008030 0.139005 0.295133 0.050 Uiso 1 1 calc R U . . .
H12C H 0.108412 0.120099 0.262865 0.050 Uiso 1 1 calc R U . . .
C25 C 0.94494(14) 0.3774(2) 0.08523(14) 0.0370(5) Uani 1 1 d . . . . .
H25A H 0.915045 0.375727 0.135418 0.044 Uiso 1 1 calc R U . . .
H25B H 0.905139 0.425713 0.047819 0.044 Uiso 1 1 calc R U . . .
C11 C 0.02392(15) 0.3704(2) 0.34456(16) 0.0402(5) Uani 1 1 d . . . . .
H11A H 0.052451 0.434858 0.377205 0.060 Uiso 1 1 calc R U . . .
H11B H -0.023575 0.329197 0.372991 0.060 Uiso 1 1 calc R U . . .
H11C H -0.004707 0.405714 0.296540 0.060 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
P1 F5 1.6041(12) . ?
P1 F1 1.6089(12) . ?
P1 F6 1.6034(13) . ?
P1 F4 1.5952(12) . ?
P1 F2 1.6006(12) . ?
P1 F3 1.6006(13) . ?
Cl2 C25 1.775(2) . ?
Cl1 C25 1.750(2) . ?
N2 C3 1.451(2) . ?
N2 C8 1.470(2) . ?
N2 C6 1.466(2) . ?
N3 C4 1.308(2) . ?
N3 C9 1.474(2) . ?
N3 C7 1.471(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.326(2) . ?
N1 C10 1.469(2) . ?
C4 C5 1.414(2) . ?
C4 C3 1.514(2) . ?
C13 C2 1.521(2) . ?
C13 C18 1.398(2) . ?
C13 C14 1.390(3) . ?
C1 C2 1.511(2) . ?
C1 C5 1.396(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.556(2) . ?
C5 C19 1.481(2) . ?
C3 H3 1.0000 . ?
C19 C20 1.391(3) . ?
C19 C24 1.396(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.510(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.386(3) . ?
C22 C23 1.385(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C16 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C21 H21 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.518(3) . ?
C10 C11 1.521(3) . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 H16 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
F5 P1 F1 89.59(6) . . ?
F6 P1 F5 90.02(7) . . ?
F6 P1 F1 89.65(7) . . ?
F4 P1 F5 90.15(6) . . ?
F4 P1 F1 179.74(8) . . ?
F4 P1 F6 90.31(7) . . ?
F4 P1 F2 90.31(7) . . ?
F4 P1 F3 90.38(7) . . ?
F2 P1 F5 179.54(8) . . ?
F2 P1 F1 89.95(7) . . ?
F2 P1 F6 89.96(7) . . ?
F2 P1 F3 90.18(7) . . ?
F3 P1 F5 89.83(7) . . ?
F3 P1 F1 89.66(7) . . ?
F3 P1 F6 179.30(8) . . ?
C3 N2 C8 106.29(14) . . ?
C3 N2 C6 110.71(14) . . ?
C6 N2 C8 109.38(13) . . ?
C4 N3 C9 121.53(15) . . ?
C4 N3 C7 123.09(15) . . ?
C7 N3 C9 114.93(14) . . ?
C1 N1 H1 116.4 . . ?
C1 N1 C10 127.29(16) . . ?
C10 N1 H1 116.4 . . ?
N3 C4 C5 129.78(16) . . ?
N3 C4 C3 121.23(15) . . ?
C5 C4 C3 108.98(14) . . ?
C18 C13 C2 121.83(16) . . ?
C14 C13 C2 119.42(15) . . ?
C14 C13 C18 118.74(16) . . ?
N1 C1 C2 122.76(15) . . ?
N1 C1 C5 124.64(16) . . ?
C5 C1 C2 112.55(15) . . ?
C13 C2 H2 109.6 . . ?
C13 C2 C3 115.20(14) . . ?
C1 C2 C13 111.86(14) . . ?
C1 C2 H2 109.6 . . ?
C1 C2 C3 100.52(13) . . ?
C3 C2 H2 109.6 . . ?
C4 C5 C19 129.35(15) . . ?
C1 C5 C4 107.45(15) . . ?
C1 C5 C19 123.18(16) . . ?
N2 C3 C4 112.80(14) . . ?
N2 C3 C2 118.09(14) . . ?
N2 C3 H3 107.5 . . ?
C4 C3 C2 102.89(13) . . ?
C4 C3 H3 107.5 . . ?
C2 C3 H3 107.5 . . ?
C20 C19 C5 119.93(15) . . ?
C20 C19 C24 118.89(16) . . ?
C24 C19 C5 121.16(16) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.02(17) . . ?
C17 C18 H18 120.0 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.83(17) . . ?
C21 C20 H20 119.6 . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
N3 C9 C8 111.90(14) . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.24(17) . . ?
C23 C24 H24 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 119.91(17) . . ?
N2 C8 C9 110.57(14) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.00(17) . . ?
C16 C17 H17 119.5 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.79(17) . . ?
C15 C14 H14 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.85(18) . . ?
C22 C21 H21 120.1 . . ?
N1 C10 H10 108.5 . . ?
N1 C10 C12 109.78(16) . . ?
N1 C10 C11 108.94(16) . . ?
C12 C10 H10 108.5 . . ?
C12 C10 C11 112.56(17) . . ?
C11 C10 H10 108.5 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.26(17) . . ?
C22 C23 H23 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.33(18) . . ?
C16 C15 H15 119.8 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C16 C15 119.08(18) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl2 C25 H25A 109.3 . . ?
Cl2 C25 H25B 109.3 . . ?
Cl1 C25 Cl2 111.48(12) . . ?
Cl1 C25 H25A 109.3 . . ?
Cl1 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
N3 C4 C5 C1 -163.32(17) . . . . ?
N3 C4 C5 C19 18.3(3) . . . . ?
N3 C4 C3 N2 24.3(2) . . . . ?
N3 C4 C3 C2 152.63(15) . . . . ?
N3 C9 C8 N2 -48.4(2) . . . . ?
N1 C1 C2 C13 -73.0(2) . . . . ?
N1 C1 C2 C3 164.23(16) . . . . ?
N1 C1 C5 C4 179.78(16) . . . . ?
N1 C1 C5 C19 -1.7(3) . . . . ?
C4 N3 C9 C8 16.6(2) . . . . ?
C4 C5 C19 C20 67.2(2) . . . . ?
C4 C5 C19 C24 -114.4(2) . . . . ?
C13 C2 C3 N2 30.0(2) . . . . ?
C13 C2 C3 C4 -94.92(16) . . . . ?
C13 C18 C17 C16 1.1(3) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
C1 N1 C10 C12 -122.7(2) . . . . ?
C1 N1 C10 C11 113.6(2) . . . . ?
C1 C2 C3 N2 150.41(14) . . . . ?
C1 C2 C3 C4 25.47(16) . . . . ?
C1 C5 C19 C20 -110.9(2) . . . . ?
C1 C5 C19 C24 67.4(2) . . . . ?
C2 C13 C18 C17 179.89(16) . . . . ?
C2 C13 C14 C15 178.79(16) . . . . ?
C2 C1 C5 C4 2.16(19) . . . . ?
C2 C1 C5 C19 -179.36(15) . . . . ?
C5 C4 C3 N2 -154.97(14) . . . . ?
C5 C4 C3 C2 -26.65(17) . . . . ?
C5 C1 C2 C13 104.66(16) . . . . ?
C5 C1 C2 C3 -18.09(18) . . . . ?
C5 C19 C20 C21 177.62(16) . . . . ?
C5 C19 C24 C23 -177.93(17) . . . . ?
C3 N2 C8 C9 67.31(18) . . . . ?
C3 C4 C5 C1 15.88(19) . . . . ?
C3 C4 C5 C19 -162.49(16) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C19 C24 C23 C22 0.7(3) . . . . ?
C18 C13 C2 C1 -40.4(2) . . . . ?
C18 C13 C2 C3 73.6(2) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
C18 C17 C16 C15 -1.4(3) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
C9 N3 C4 C5 174.40(17) . . . . ?
C9 N3 C4 C3 -4.7(2) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C8 N2 C3 C4 -53.86(17) . . . . ?
C8 N2 C3 C2 -173.77(14) . . . . ?
C14 C13 C2 C1 138.91(16) . . . . ?
C14 C13 C2 C3 -107.13(18) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C21 C22 C23 C24 -1.6(3) . . . . ?
C10 N1 C1 C2 6.4(3) . . . . ?
C10 N1 C1 C5 -171.02(17) . . . . ?
C23 C22 C21 C20 1.2(3) . . . . ?
C6 N2 C3 C4 -172.54(14) . . . . ?
C6 N2 C3 C2 67.55(19) . . . . ?
C6 N2 C8 C9 -173.14(15) . . . . ?
C7 N3 C4 C5 2.5(3) . . . . ?
C7 N3 C4 C3 -176.64(16) . . . . ?
C7 N3 C9 C8 -170.85(15) . . . . ?

_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 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.717
####################################################################### 
# 
# 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_230623ral_sk_88_100k
_database_code_depnum_ccdc_archive 'CCDC 2358582'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(B F4), C24 H29 N3, C2 H3 N'
_chemical_formula_sum            'C26 H32 B2 F8 N4'
_chemical_formula_weight         574.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H32B2F8N4
_chemical_oxdiff_usercomment     ACN/ETHER
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.38703(12)
_cell_length_b                   14.8503(2)
_cell_length_c                   19.1230(2)
_cell_angle_alpha                79.8160(11)
_cell_angle_beta                 84.9985(9)
_cell_angle_gamma                73.8252(12)
_cell_volume                     2786.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34997
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      77.4040
_cell_measurement_theta_min      2.3230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -5 0.0686
-6 0 5 0.0478
-1 -9 -1 0.0718
0 0 -12 0.0508
-6 3 -1 0.0533
6 -3 1 0.0699
0 0 12 0.0566
1 7 -7 0.0819
-3 7 0 0.0684
1 9 -2 0.0795
2 10 3 0.0729
3 9 7 0.0682
6 0 -3 0.0671
-4 -8 -7 0.1042
7 2 2 0.0607
-7 -1 -2 0.0517
2 0 1 0.0567
-5 1 7 0.0489

_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.108
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.6756 -0.2141 -5.3412 -0.2257 0.0010 0.9742
-5.7004 0.0534 5.3343 0.2421 -0.0014 -0.9702
-0.6364 -9.4452 -1.1668 0.9284 -0.0244 0.3708
0.4686 0.1055 -12.1197 -0.2477 0.8390 0.4844
-5.6251 2.8138 -0.7671 -0.1459 0.4748 -0.8679
5.6309 -2.8129 0.6321 0.1432 -0.4655 0.8734
-0.3668 -0.1563 12.1285 0.2502 -0.8473 -0.4685
1.0018 7.1158 -6.6122 -0.8521 0.5204 0.0548
-3.2525 6.7213 -0.4288 -0.5876 0.3546 -0.7273
1.0548 9.0060 -2.1502 -0.9575 0.2272 -0.1778
1.5439 9.5958 3.1465 -0.9301 -0.1756 -0.3225
2.5055 8.6519 7.1881 -0.7868 -0.5444 -0.2908
6.2765 0.3244 -2.8695 -0.2487 -0.2076 0.9461
-4.3274 -7.8189 -6.7921 0.7593 0.6507 -0.0094
6.7062 1.9439 1.7440 -0.3343 -0.5411 0.7717
-6.5569 -0.7113 -1.9927 0.2039 0.5686 -0.7969
2.0000 -0.0000 1.0000 -0.0335 -0.2050 0.2389
-5.0214 1.4809 6.6660 0.1081 -0.1194 -0.9869

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.159
_diffrn_reflns_theta_min         2.349
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  26.00   0.50    0.25    --  -46.79  89.00 -17.00  204
  2  ω    -20.00  76.00   0.50    0.25    --   46.79 -89.00-133.00  192
  3  ω    -80.00 -19.00   0.50    1.01    --  -91.75  89.00 -17.00  122
  4  ω     37.00 105.00   0.50    1.01    --  109.46 -89.00-133.00  136
  5  ω    101.00 178.00   0.50    1.01    --  109.46  89.00 -17.00  154
  6  ω   -120.00 -82.00   0.50    0.25    --  -46.79 -57.00-180.00   76
  7  ω    -41.00  27.00   0.50    0.25    --  -46.79  38.00 -90.00  136
  8  ω    -37.00  29.00   0.50    0.25    --  -46.79  19.00 150.00  132
  9  ω   -119.00 -32.00   0.50    0.25    --  -46.79 -45.00-120.07  174
 10  ω    -29.00  52.00   0.50    0.25    --   46.79 -19.00 -60.00  162
 11  ω     82.00 120.00   0.50    0.25    --   46.79  57.00  90.00   76
 12  ω     82.00 120.00   0.50    0.25    --   46.79  57.00 -30.00   76
 13  ω    -41.00 -15.00   0.50    1.01    --  -91.75  15.00 -30.00   52
 14  ω    -41.00 -15.00   0.50    1.01    --  -91.75  15.00 -60.00   52
 15  ω    -41.00 -15.00   0.50    1.01    --  -91.75  15.00   0.00   52
 16  ω    -41.00 -15.00   0.50    1.01    --  -91.75  15.00-150.00   52
 17  ω    -41.00 -15.00   0.50    1.01    --  -91.75  15.00 120.00   52
 18  ω   -162.00 -87.00   0.50    1.01    --  -91.75-125.00 -60.00  150
 19  ω    -46.00 -19.00   0.50    1.01    --  -91.75  45.00 -90.00   54
 20  ω    -46.00 -19.00   0.50    1.01    --  -91.75  45.00   0.00   54
 21  ω    -62.00 -19.00   0.50    1.01    --  -91.75  61.00 -60.00   86
 22  ω    -41.00 -15.00   0.50    1.01    --  -91.75  15.00  30.00   52
 23  ω    -41.00 -15.00   0.50    1.01    --  -91.75  15.00  90.00   52
 24  ω   -164.00 -79.00   0.50    1.01    --  -91.75 -89.00-133.00  170
 25  ω   -164.00-100.00   0.50    1.01    --  -91.75 -77.00 -30.00  128
 26  ω   -164.00 -87.00   0.50    1.01    --  -91.75 -59.00 -70.83  154
 27  ω    -41.00 -15.00   0.50    1.01    --  -91.75  15.00 -90.00   52
 28  ω     37.00 105.00   0.50    1.01    --  109.46 -95.00   0.00  136
 29  ω     37.00  77.00   0.50    1.01    --  109.46 -61.00 120.00   80
 30  ω     37.00  77.00   0.50    1.01    --  109.46 -61.00 -90.00   80
 31  ω     37.00 105.00   0.50    1.01    --  109.46 -95.00 150.00  136
 32  ω     94.00 178.00   0.50    1.01    --  109.46  30.00 120.00  168
 33  ω     40.00 111.00   0.50    1.01    --  109.46-125.00 -60.00  142
 34  ω     37.00 105.00   0.50    1.01    --  109.46 -95.00 -30.00  136
 35  ω     40.00 111.00   0.50    1.01    --  109.46-125.00  90.00  142
 36  ω     37.00 105.00   0.50    1.01    --  109.46 -95.00 -60.00  136
 37  ω     37.00  77.00   0.50    1.01    --  109.46 -61.00-150.00   80
 38  ω     39.00 106.00   0.50    1.01    --  109.46 -97.00  72.31  134
 39  ω     37.00 105.00   0.50    1.01    --  109.46 -95.00-120.00  136
 40  ω     37.00 105.00   0.50    1.01    --  109.46 -95.00 120.00  136
 41  ω     37.00  77.00   0.50    1.01    --  109.46 -61.00  90.00   80
 42  ω     37.00  77.00   0.50    1.01    --  109.46 -61.00 -30.00   80
 43  ω     37.00 105.00   0.50    1.01    --  109.46 -95.00-180.00  136
 44  ω     95.00 178.00   0.50    1.01    --  109.46  45.00-180.00  166
 45  ω     37.00  77.00   0.50    1.01    --  109.46 -61.00 150.00   80
 46  ω     31.00 120.00   0.50    0.25    --   46.79  53.00 -13.27  178
 47  ω     31.00 108.00   0.50    0.25    --   46.79  54.00 162.59  154
 48  ω     31.00 120.00   0.50    0.25    --   46.79  54.00  68.39  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0260268000
_diffrn_orient_matrix_UB_12      -0.0988323000
_diffrn_orient_matrix_UB_13      0.0185707000
_diffrn_orient_matrix_UB_21      -0.0666648000
_diffrn_orient_matrix_UB_22      0.0159276000
_diffrn_orient_matrix_UB_23      -0.0716682000
_diffrn_orient_matrix_UB_31      0.1369858000
_diffrn_orient_matrix_UB_32      -0.0441579000
_diffrn_orient_matrix_UB_33      -0.0350576000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10165
_reflns_number_total             11457
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         11457
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+1.1142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1188
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(F14A)=Sof(F15A)=Sof(F13A)=Sof(F16A)=1-FVAR(1)
 Sof(F16)=Sof(F15)=Sof(F13)=Sof(F14)=FVAR(1)
 Sof(F5A)=Sof(F7A)=Sof(F8A)=Sof(F6A)=1-FVAR(2)
 Sof(F6)=Sof(F7)=Sof(F5)=Sof(F8)=FVAR(2)
 Sof(F9A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F9)=Sof(F11)=Sof(F12)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C26(H26), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C8(H8A,H8B), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C42(H42), C41(H41), C39(H39), C40(H40), C20(H20), C24(H24),
 C22(H22), C23(H23), C21(H21), C14(H14), C18(H18), C17(H17), C15(H15), C16(H16),
  C48(H48), C44(H44), C47(H47), C46(H46), C45(H45), N1(H1), N4(H4)
4.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C11(H11A,H11B,
 H11C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F2 F 0.18732(12) 0.26539(7) 0.37966(5) 0.0507(3) Uani 1 1 d . . . . .
C37 C 1.03494(13) -0.03000(9) 0.70469(7) 0.0211(3) Uani 1 1 d . . . . .
C38 C 1.00904(14) -0.09083(10) 0.66345(8) 0.0265(3) Uani 1 1 d . . . . .
H38 H 0.921498 -0.079929 0.646958 0.032 Uiso 1 1 calc R U . . .
C42 C 1.16226(14) -0.04704(10) 0.72997(8) 0.0274(3) Uani 1 1 d . . . . .
H42 H 1.179579 -0.006517 0.759154 0.033 Uiso 1 1 calc R U . . .
C41 C 1.26433(14) -0.12375(10) 0.71234(10) 0.0343(3) Uani 1 1 d . . . . .
H41 H 1.351740 -0.135129 0.729150 0.041 Uiso 1 1 calc R U . . .
C39 C 1.11156(16) -0.16772(11) 0.64637(9) 0.0332(3) Uani 1 1 d . . . . .
H39 H 1.093967 -0.209301 0.618208 0.040 Uiso 1 1 calc R U . . .
C40 C 1.23925(15) -0.18362(10) 0.67044(9) 0.0347(3) Uani 1 1 d . . . . .
H40 H 1.309518 -0.235539 0.658208 0.042 Uiso 1 1 calc R U . . .
C19 C 0.38828(13) 0.38325(10) 0.13456(7) 0.0245(3) Uani 1 1 d . . . . .
C20 C 0.48625(15) 0.29747(11) 0.15143(9) 0.0338(3) Uani 1 1 d . . . . .
H20 H 0.492101 0.265174 0.199064 0.041 Uiso 1 1 calc R U . . .
C24 C 0.37954(17) 0.42973(12) 0.06483(8) 0.0356(3) Uani 1 1 d . . . . .
H24 H 0.312661 0.487691 0.052547 0.043 Uiso 1 1 calc R U . . .
C22 C 0.56644(18) 0.30643(16) 0.02961(11) 0.0498(5) Uani 1 1 d . . . . .
H22 H 0.627315 0.280625 -0.006369 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4702(2) 0.39036(15) 0.01284(9) 0.0470(5) Uani 1 1 d . . . . .
H23 H 0.465035 0.422313 -0.034896 0.056 Uiso 1 1 calc R U . . .
C21 C 0.57505(17) 0.25911(14) 0.09908(11) 0.0465(4) Uani 1 1 d . . . . .
H21 H 0.641423 0.200713 0.110785 0.056 Uiso 1 1 calc R U . . .
C13 C -0.01254(13) 0.54923(9) 0.25941(7) 0.0220(3) Uani 1 1 d . . . . .
C14 C 0.01888(14) 0.63048(10) 0.22310(8) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.107735 0.627628 0.204866 0.033 Uiso 1 1 calc R U . . .
C18 C -0.14250(14) 0.55399(11) 0.28690(8) 0.0277(3) Uani 1 1 d . . . . .
H18 H -0.163586 0.498728 0.312665 0.033 Uiso 1 1 calc R U . . .
C17 C -0.24128(15) 0.63974(12) 0.27655(9) 0.0345(3) Uani 1 1 d . . . . .
H17 H -0.330146 0.642791 0.294846 0.041 Uiso 1 1 calc R U . . .
C15 C -0.08061(17) 0.71616(11) 0.21359(9) 0.0358(3) Uani 1 1 d . . . . .
H15 H -0.059267 0.771942 0.189031 0.043 Uiso 1 1 calc R U . . .
C16 C -0.21083(16) 0.72061(12) 0.23975(9) 0.0376(4) Uani 1 1 d . . . . .
H16 H -0.278731 0.779000 0.232403 0.045 Uiso 1 1 calc R U . . .
C43 C 0.62023(12) 0.14948(9) 0.60231(7) 0.0217(3) Uani 1 1 d . . . . .
C48 C 0.53504(14) 0.23986(10) 0.60416(8) 0.0270(3) Uani 1 1 d . . . . .
H48 H 0.541942 0.274097 0.640562 0.032 Uiso 1 1 calc R U . . .
C44 C 0.61357(15) 0.10082(10) 0.54717(8) 0.0291(3) Uani 1 1 d . . . . .
H44 H 0.673684 0.040041 0.544720 0.035 Uiso 1 1 calc R U . . .
C47 C 0.44004(15) 0.28004(11) 0.55291(8) 0.0310(3) Uani 1 1 d . . . . .
H47 H 0.381375 0.341535 0.554435 0.037 Uiso 1 1 calc R U . . .
C46 C 0.43079(15) 0.23026(11) 0.49939(8) 0.0308(3) Uani 1 1 d . . . . .
H46 H 0.364047 0.257013 0.465091 0.037 Uiso 1 1 calc R U . . .
C45 C 0.51848(16) 0.14182(11) 0.49587(8) 0.0333(3) Uani 1 1 d . . . . .
H45 H 0.513684 0.108978 0.458232 0.040 Uiso 1 1 calc R U . . .
B1 B 0.73701(18) 0.99521(12) 0.07199(10) 0.0316(3) Uani 1 1 d . . . . .
B2 B 0.27400(16) 0.20807(11) 0.33628(9) 0.0267(3) Uani 1 1 d . . . . .
F4 F 0.21340(10) 0.21896(7) 0.27205(5) 0.0406(2) Uani 1 1 d . . . . .
F1 F 0.30113(11) 0.11496(6) 0.36925(6) 0.0432(2) Uani 1 1 d . . . . .
F3 F 0.39037(12) 0.23745(11) 0.32488(6) 0.0657(4) Uani 1 1 d . . . . .
N5 N 0.81180(12) -0.01219(8) 0.83232(6) 0.0275(3) Uani 1 1 d . . . . .
N6 N 0.58540(12) 0.01901(8) 0.75140(7) 0.0269(2) Uani 1 1 d . . . . .
C28 C 0.69095(13) 0.04834(9) 0.72403(7) 0.0220(3) Uani 1 1 d . . . . .
C32 C 0.68731(16) -0.03152(11) 0.86767(8) 0.0339(3) Uani 1 1 d . . . . .
H32A H 0.633978 0.024668 0.888336 0.041 Uiso 1 1 calc R U . . .
H32B H 0.710718 -0.085831 0.906859 0.041 Uiso 1 1 calc R U . . .
C33 C 0.60497(16) -0.05389(11) 0.81542(8) 0.0334(3) Uani 1 1 d . . . . .
H33A H 0.650919 -0.116648 0.801831 0.040 Uiso 1 1 calc R U . . .
H33B H 0.516586 -0.057146 0.838024 0.040 Uiso 1 1 calc R U . . .
C31 C 0.46369(15) 0.03544(12) 0.71253(9) 0.0352(3) Uani 1 1 d . . . . .
H31A H 0.442507 0.099572 0.684892 0.053 Uiso 1 1 calc R U . . .
H31B H 0.388985 0.029053 0.746318 0.053 Uiso 1 1 calc R U . . .
H31C H 0.478003 -0.011295 0.680341 0.053 Uiso 1 1 calc R U . . .
C30 C 0.92547(17) -0.02669(12) 0.87762(8) 0.0369(3) Uani 1 1 d . . . . .
H30A H 0.894381 0.004826 0.919275 0.055 Uiso 1 1 calc R U . . .
H30B H 0.994270 0.000292 0.850588 0.055 Uiso 1 1 calc R U . . .
H30C H 0.963516 -0.094840 0.893210 0.055 Uiso 1 1 calc R U . . .
C50 C 0.0831(2) 0.78164(14) 0.03749(11) 0.0503(5) Uani 1 1 d . . . . .
H50A H 0.122219 0.800801 -0.009380 0.076 Uiso 1 1 calc R U . . .
H50B H 0.133803 0.792691 0.074531 0.076 Uiso 1 1 calc R U . . .
H50C H -0.010563 0.819045 0.041141 0.076 Uiso 1 1 calc R U . . .
C49 C 0.08867(17) 0.68206(14) 0.04661(9) 0.0408(4) Uani 1 1 d . . . . .
N7 N 0.09342(19) 0.60326(13) 0.05450(9) 0.0537(4) Uani 1 1 d . . . . .
N8 N 0.21749(15) 0.27588(11) 1.03833(8) 0.0408(3) Uani 1 1 d . . . . .
C51 C 0.28720(16) 0.25113(11) 0.99207(8) 0.0338(3) Uani 1 1 d . . . . .
C52 C 0.3792(2) 0.21792(15) 0.93409(10) 0.0469(4) Uani 1 1 d . . . . .
H52A H 0.334655 0.188938 0.904557 0.070 Uiso 1 1 calc R U . . .
H52B H 0.459215 0.170765 0.953787 0.070 Uiso 1 1 calc R U . . .
H52C H 0.405397 0.271759 0.905009 0.070 Uiso 1 1 calc R U . . .
B3 B 0.74841(18) 0.38529(12) 0.44683(9) 0.0299(3) Uani 1 1 d . . . . .
N1 N 0.09687(11) 0.39058(8) 0.15803(6) 0.0228(2) Uani 1 1 d . . . . .
H1 H 0.143153 0.370236 0.120450 0.027 Uiso 1 1 calc R U . . .
C1 C 0.15970(13) 0.42006(9) 0.20139(7) 0.0205(2) Uani 1 1 d . . . . .
C5 C 0.29677(13) 0.42175(9) 0.19256(7) 0.0205(2) Uani 1 1 d . . . . .
B4 B 0.32800(17) 0.73669(11) 0.19662(10) 0.0294(3) Uani 1 1 d . . . . .
F10 F 0.33678(10) 0.66120(6) 0.16136(5) 0.0399(2) Uani 1 1 d . . . . .
F9 F 0.2320(11) 0.7402(9) 0.2497(6) 0.0609(18) Uani 0.64(3) 1 d . . P . .
F11 F 0.4527(6) 0.7230(4) 0.2226(3) 0.0372(10) Uani 0.64(3) 1 d . . P . .
F12 F 0.2981(8) 0.8196(6) 0.1466(6) 0.0579(17) Uani 0.64(3) 1 d . . P . .
F9A F 0.2459(19) 0.7263(12) 0.2606(8) 0.046(2) Uani 0.36(3) 1 d . . P . .
F11A F 0.4430(15) 0.751(2) 0.2188(8) 0.068(3) Uani 0.36(3) 1 d . . P . .
F12A F 0.257(3) 0.8199(10) 0.1600(8) 0.072(4) Uani 0.36(3) 1 d . . P . .
C27 C 0.81054(13) 0.02484(9) 0.76641(7) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.22807(11) 0.46795(8) 0.36778(6) 0.0218(2) Uani 1 1 d . . . . .
N3 N 0.44206(11) 0.47178(8) 0.26731(6) 0.0232(2) Uani 1 1 d . . . . .
C8 C 0.36035(14) 0.46810(10) 0.39144(7) 0.0259(3) Uani 1 1 d . . . . .
H8A H 0.413468 0.401998 0.407011 0.031 Uiso 1 1 calc R U . . .
H8B H 0.347216 0.502736 0.432359 0.031 Uiso 1 1 calc R U . . .
C6 C 0.12062(14) 0.46352(10) 0.42254(7) 0.0268(3) Uani 1 1 d . . . . .
H6A H 0.136686 0.398673 0.448714 0.040 Uiso 1 1 calc R U . . .
H6B H 0.034059 0.481627 0.399882 0.040 Uiso 1 1 calc R U . . .
H6C H 0.119451 0.507308 0.455529 0.040 Uiso 1 1 calc R U . . .
C7 C 0.55799(14) 0.47384(11) 0.21870(8) 0.0285(3) Uani 1 1 d . . . . .
H7A H 0.573687 0.536948 0.212116 0.043 Uiso 1 1 calc R U . . .
H7B H 0.540843 0.459882 0.172718 0.043 Uiso 1 1 calc R U . . .
H7C H 0.637294 0.426093 0.238639 0.043 Uiso 1 1 calc R U . . .
C9 C 0.43514(14) 0.51503(10) 0.33145(7) 0.0259(3) Uani 1 1 d . . . . .
H9A H 0.389088 0.583643 0.321002 0.031 Uiso 1 1 calc R U . . .
H9B H 0.527085 0.508291 0.345791 0.031 Uiso 1 1 calc R U . . .
C4 C 0.33112(12) 0.45368(9) 0.25070(7) 0.0204(2) Uani 1 1 d . . . . .
C3 C 0.21740(13) 0.46193(8) 0.30245(7) 0.0199(2) Uani 1 1 d . . . . .
C2 C 0.09523(12) 0.45421(9) 0.26962(7) 0.0204(2) Uani 1 1 d . . . . .
H2 H 0.057976 0.404333 0.299731 0.024 Uiso 1 1 calc R U . . .
C10 C -0.04518(13) 0.38792(11) 0.16578(8) 0.0270(3) Uani 1 1 d . . . . .
H10 H -0.080014 0.399725 0.214685 0.032 Uiso 1 1 calc R U . . .
C12 C -0.12674(15) 0.46660(12) 0.11210(9) 0.0358(3) Uani 1 1 d . . . . .
H12A H -0.122338 0.528334 0.121673 0.054 Uiso 1 1 calc R U . . .
H12B H -0.220348 0.463916 0.116056 0.054 Uiso 1 1 calc R U . . .
H12C H -0.090088 0.458235 0.063968 0.054 Uiso 1 1 calc R U . . .
C11 C -0.05188(16) 0.28905(12) 0.15745(9) 0.0354(3) Uani 1 1 d . . . . .
H11A H -0.018312 0.276538 0.109639 0.053 Uiso 1 1 calc R U . . .
H11B H -0.145061 0.285553 0.164461 0.053 Uiso 1 1 calc R U . . .
H11C H 0.003438 0.241541 0.192902 0.053 Uiso 1 1 calc R U . . .
C25 C 0.84681(12) 0.11337(9) 0.65847(7) 0.0198(2) Uani 1 1 d . . . . .
C29 C 0.71472(12) 0.10399(9) 0.66018(7) 0.0204(2) Uani 1 1 d . . . . .
C26 C 0.92296(13) 0.05535(9) 0.72277(7) 0.0205(2) Uani 1 1 d . . . . .
H26 H 0.959142 0.096320 0.747702 0.025 Uiso 1 1 calc R U . . .
N4 N 0.89997(11) 0.16388(8) 0.60737(6) 0.0221(2) Uani 1 1 d . . . . .
H4 H 0.847751 0.196385 0.572540 0.027 Uiso 1 1 calc R U . . .
C34 C 1.03958(13) 0.17197(10) 0.60215(8) 0.0268(3) Uani 1 1 d . . . . .
H34 H 1.083871 0.138833 0.647550 0.032 Uiso 1 1 calc R U . . .
C35 C 1.03686(16) 0.27621(11) 0.59287(9) 0.0339(3) Uani 1 1 d . . . . .
H35A H 0.996365 0.309248 0.547759 0.051 Uiso 1 1 calc R U . . .
H35B H 1.128671 0.281888 0.592626 0.051 Uiso 1 1 calc R U . . .
H35C H 0.983795 0.304746 0.632236 0.051 Uiso 1 1 calc R U . . .
C36 C 1.11553(17) 0.12306(13) 0.54167(10) 0.0437(4) Uani 1 1 d . . . . .
H36A H 1.115616 0.055999 0.550801 0.065 Uiso 1 1 calc R U . . .
H36B H 1.208144 0.127868 0.538246 0.065 Uiso 1 1 calc R U . . .
H36C H 1.071842 0.153764 0.496922 0.065 Uiso 1 1 calc R U . . .
F16 F 0.7332(2) 0.38131(11) 0.37577(8) 0.0302(4) Uani 0.646(2) 1 d . . P . .
F15 F 0.78288(17) 0.29263(12) 0.48482(8) 0.0356(4) Uani 0.646(2) 1 d . . P . .
F13 F 0.61843(14) 0.43193(12) 0.47418(8) 0.0429(4) Uani 0.646(2) 1 d . . P . .
F14 F 0.83615(16) 0.43330(12) 0.45474(8) 0.0427(4) Uani 0.646(2) 1 d . . P . .
F14A F 0.7239(3) 0.48230(18) 0.45002(14) 0.0443(8) Uani 0.354(2) 1 d . . P . .
F15A F 0.7532(3) 0.3361(3) 0.5145(2) 0.0564(11) Uani 0.354(2) 1 d . . P . .
F13A F 0.6755(4) 0.3685(3) 0.4028(3) 0.0596(12) Uani 0.354(2) 1 d . . P . .
F16A F 0.8927(3) 0.36039(19) 0.41965(16) 0.0425(8) Uani 0.354(2) 1 d . . P . .
F5A F 0.80981(13) 1.06078(10) 0.06171(11) 0.0596(5) Uani 0.873(3) 1 d . . P . .
F7A F 0.60523(13) 1.04046(12) 0.05211(8) 0.0476(4) Uani 0.873(3) 1 d . . P . .
F8A F 0.79104(12) 0.92724(9) 0.02832(6) 0.0441(4) Uani 0.873(3) 1 d . . P . .
F6A F 0.7369(2) 0.95131(13) 0.14119(7) 0.0524(4) Uani 0.873(3) 1 d . . P . .
F6 F 0.8070(15) 0.9202(8) 0.1383(6) 0.059(3) Uani 0.127(3) 1 d . . P . .
F7 F 0.7344(18) 1.0736(8) 0.1139(8) 0.093(6) Uani 0.127(3) 1 d . . P . .
F5 F 0.8533(12) 0.9954(12) 0.0371(6) 0.090(5) Uani 0.127(3) 1 d . U P . .
F8 F 0.6342(19) 0.9930(15) 0.0626(12) 0.111(6) Uani 0.127(3) 1 d . U P . .


_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
F2 B2 1.3842(19) . ?
C37 C38 1.3909(19) . ?
C37 C42 1.3887(18) . ?
C37 C26 1.5304(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(2) . ?
C40 H40 0.9500 . ?
C19 C20 1.397(2) . ?
C19 C24 1.387(2) . ?
C19 C5 1.4826(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.397(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(3) . ?
C22 C21 1.386(3) . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C13 C14 1.389(2) . ?
C13 C18 1.3927(19) . ?
C13 C2 1.5307(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C43 C48 1.3912(19) . ?
C43 C44 1.3961(19) . ?
C43 C29 1.4831(18) . ?
C48 H48 0.9500 . ?
C48 C47 1.387(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(2) . ?
C47 H47 0.9500 . ?
C47 C46 1.388(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.383(2) . ?
C45 H45 0.9500 . ?
B1 F5A 1.369(2) . ?
B1 F7A 1.399(2) . ?
B1 F8A 1.390(2) . ?
B1 F6A 1.368(2) . ?
B1 F6 1.608(12) . ?
B1 F7 1.519(12) . ?
B1 F5 1.329(12) . ?
B1 F8 1.109(18) . ?
B2 F4 1.3924(18) . ?
B2 F1 1.3763(18) . ?
B2 F3 1.3832(19) . ?
N5 C32 1.4823(19) . ?
N5 C30 1.470(2) . ?
N5 C27 1.2826(18) . ?
N6 C28 1.3233(17) . ?
N6 C33 1.4711(19) . ?
N6 C31 1.4622(19) . ?
C28 C27 1.4681(18) . ?
C28 C29 1.3926(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.505(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.443(3) . ?
C49 N7 1.141(3) . ?
N8 C51 1.139(2) . ?
C51 C52 1.460(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
B3 F16 1.395(2) . ?
B3 F15 1.402(2) . ?
B3 F13 1.435(2) . ?
B3 F14 1.336(2) . ?
B3 F14A 1.403(3) . ?
B3 F15A 1.367(4) . ?
B3 F13A 1.278(4) . ?
B3 F16A 1.509(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.2988(17) . ?
N1 C10 1.4808(17) . ?
C1 C5 1.4258(18) . ?
C1 C2 1.5168(18) . ?
C5 C4 1.3921(18) . ?
B4 F10 1.3854(19) . ?
B4 F9 1.356(9) . ?
B4 F11 1.377(6) . ?
B4 F12 1.396(8) . ?
B4 F9A 1.440(15) . ?
B4 F11A 1.381(14) . ?
B4 F12A 1.355(14) . ?
C27 C26 1.5021(18) . ?
N2 C8 1.4843(17) . ?
N2 C6 1.4693(17) . ?
N2 C3 1.2847(17) . ?
N3 C7 1.4596(17) . ?
N3 C9 1.4695(18) . ?
N3 C4 1.3295(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 C3 1.4655(18) . ?
C3 C2 1.5043(17) . ?
C2 H2 1.0000 . ?
C10 H10 1.0000 . ?
C10 C12 1.521(2) . ?
C10 C11 1.526(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C25 C29 1.4142(18) . ?
C25 C26 1.5150(17) . ?
C25 N4 1.3037(17) . ?
C26 H26 1.0000 . ?
N4 H4 0.8800 . ?
N4 C34 1.4815(16) . ?
C34 H34 1.0000 . ?
C34 C35 1.519(2) . ?
C34 C36 1.519(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F16 F13A 0.798(5) . ?
F15 F15A 0.906(5) . ?
F13 F14A 1.490(4) . ?
F13 F13A 1.762(5) . ?
F14 F14A 1.191(3) . ?
F14 F16A 1.342(3) . ?
F5A F7 1.222(18) . ?
F5A F5 1.118(16) . ?
F7A F8 0.686(19) . ?
F8A F5 1.383(18) . ?
F6A F6 0.749(13) . ?

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
C38 C37 C26 120.09(11) . . ?
C42 C37 C38 120.02(12) . . ?
C42 C37 C26 119.89(12) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.93(13) . . ?
C39 C38 H38 120.0 . . ?
C37 C42 H42 120.2 . . ?
C37 C42 C41 119.67(13) . . ?
C41 C42 H42 120.2 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.39(13) . . ?
C40 C41 H41 119.8 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.03(14) . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 119.94(13) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C20 C19 C5 118.37(13) . . ?
C24 C19 C20 119.52(14) . . ?
C24 C19 C5 122.11(13) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.46(16) . . ?
C21 C20 H20 119.8 . . ?
C19 C24 H24 120.4 . . ?
C19 C24 C23 119.27(17) . . ?
C23 C24 H24 120.4 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.03(15) . . ?
C21 C22 H22 120.0 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.04(17) . . ?
C22 C23 H23 119.5 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.66(18) . . ?
C22 C21 H21 120.2 . . ?
C14 C13 C18 120.02(13) . . ?
C14 C13 C2 120.29(12) . . ?
C18 C13 C2 119.69(12) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.60(14) . . ?
C15 C14 H14 120.2 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.87(14) . . ?
C17 C18 H18 120.1 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.32(14) . . ?
C16 C17 H17 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.44(15) . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.74(14) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C48 C43 C44 119.87(12) . . ?
C48 C43 C29 119.84(12) . . ?
C44 C43 C29 120.27(12) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.08(13) . . ?
C47 C48 H48 120.0 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.60(13) . . ?
C45 C44 H44 120.2 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 119.91(13) . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.19(13) . . ?
C45 C46 H46 119.9 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.28(14) . . ?
C46 C45 H45 119.9 . . ?
F5A B1 F7A 109.07(15) . . ?
F5A B1 F8A 109.27(15) . . ?
F5A B1 F6 103.0(5) . . ?
F5A B1 F7 49.7(7) . . ?
F7A B1 F6 135.9(5) . . ?
F7A B1 F7 90.3(6) . . ?
F8A B1 F7A 107.64(15) . . ?
F8A B1 F6 88.9(4) . . ?
F8A B1 F7 157.0(8) . . ?
F6A B1 F5A 111.80(17) . . ?
F6A B1 F7A 109.79(16) . . ?
F6A B1 F8A 109.17(15) . . ?
F6A B1 F6 27.7(4) . . ?
F6A B1 F7 76.6(6) . . ?
F7 B1 F6 87.8(6) . . ?
F5 B1 F5A 48.9(8) . . ?
F5 B1 F7A 130.7(5) . . ?
F5 B1 F8A 61.1(8) . . ?
F5 B1 F6A 119.3(6) . . ?
F5 B1 F6 93.3(7) . . ?
F5 B1 F7 96.4(11) . . ?
F8 B1 F5A 137.8(11) . . ?
F8 B1 F7A 28.9(10) . . ?
F8 B1 F8A 90.5(12) . . ?
F8 B1 F6A 95.0(11) . . ?
F8 B1 F6 114.7(11) . . ?
F8 B1 F7 111.4(13) . . ?
F8 B1 F5 140.4(14) . . ?
F2 B2 F4 108.60(12) . . ?
F1 B2 F2 109.35(13) . . ?
F1 B2 F4 110.36(12) . . ?
F1 B2 F3 110.55(13) . . ?
F3 B2 F2 107.79(14) . . ?
F3 B2 F4 110.13(13) . . ?
C30 N5 C32 117.13(12) . . ?
C27 N5 C32 118.90(12) . . ?
C27 N5 C30 123.57(13) . . ?
C28 N6 C33 117.31(12) . . ?
C28 N6 C31 123.31(12) . . ?
C31 N6 C33 117.38(12) . . ?
N6 C28 C27 119.12(12) . . ?
N6 C28 C29 132.87(13) . . ?
C29 C28 C27 107.95(11) . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 C33 110.66(12) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N6 C33 C32 110.85(12) . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N6 C31 H31A 109.5 . . ?
N6 C31 H31B 109.5 . . ?
N6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
N7 C49 C50 179.3(2) . . ?
N8 C51 C52 178.5(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F16 B3 F15 109.01(15) . . ?
F16 B3 F13 106.41(15) . . ?
F16 B3 F14A 104.94(17) . . ?
F16 B3 F16A 78.86(17) . . ?
F15 B3 F13 106.67(16) . . ?
F15 B3 F14A 146.05(19) . . ?
F15 B3 F16A 84.19(16) . . ?
F13 B3 F16A 164.97(18) . . ?
F14 B3 F16 112.75(16) . . ?
F14 B3 F15 112.12(15) . . ?
F14 B3 F13 109.55(15) . . ?
F14 B3 F14A 51.48(16) . . ?
F14 B3 F15A 96.6(2) . . ?
F14 B3 F16A 55.89(15) . . ?
F14A B3 F13 63.33(17) . . ?
F14A B3 F16A 101.8(2) . . ?
F15A B3 F16 144.6(3) . . ?
F15A B3 F15 38.18(19) . . ?
F15A B3 F13 80.4(2) . . ?
F15A B3 F14A 108.9(3) . . ?
F15A B3 F16A 103.7(2) . . ?
F13A B3 F16 34.4(2) . . ?
F13A B3 F15 95.6(3) . . ?
F13A B3 F13 80.7(2) . . ?
F13A B3 F14 144.9(3) . . ?
F13A B3 F14A 113.2(3) . . ?
F13A B3 F15A 118.4(3) . . ?
F13A B3 F16A 109.0(3) . . ?
C1 N1 H1 116.9 . . ?
C1 N1 C10 126.24(11) . . ?
C10 N1 H1 116.9 . . ?
N1 C1 C5 125.00(12) . . ?
N1 C1 C2 123.20(11) . . ?
C5 C1 C2 111.76(11) . . ?
C1 C5 C19 123.49(11) . . ?
C4 C5 C19 127.07(12) . . ?
C4 C5 C1 109.00(11) . . ?
F10 B4 F12 107.5(5) . . ?
F10 B4 F9A 108.5(8) . . ?
F9 B4 F10 110.6(4) . . ?
F9 B4 F11 111.4(7) . . ?
F9 B4 F12 110.9(5) . . ?
F9 B4 F9A 11.1(11) . . ?
F9 B4 F11A 111.3(8) . . ?
F11 B4 F10 106.6(3) . . ?
F11 B4 F12 109.6(3) . . ?
F11 B4 F9A 102.5(8) . . ?
F11 B4 F11A 16.2(12) . . ?
F12 B4 F9A 121.3(7) . . ?
F11A B4 F10 119.9(10) . . ?
F11A B4 F12 95.5(12) . . ?
F11A B4 F9A 104.7(10) . . ?
F12A B4 F10 111.6(6) . . ?
F12A B4 F9 91.7(8) . . ?
F12A B4 F11 124.0(11) . . ?
F12A B4 F12 19.9(10) . . ?
F12A B4 F9A 102.5(11) . . ?
F12A B4 F11A 108.2(7) . . ?
N5 C27 C28 122.76(12) . . ?
N5 C27 C26 126.78(12) . . ?
C28 C27 C26 110.38(11) . . ?
C6 N2 C8 117.57(11) . . ?
C3 N2 C8 118.63(11) . . ?
C3 N2 C6 123.41(11) . . ?
C7 N3 C9 116.48(11) . . ?
C4 N3 C7 124.47(12) . . ?
C4 N3 C9 117.29(11) . . ?
N2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
N2 C8 C9 110.03(11) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C9 C8 110.61(11) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C5 C4 C3 107.59(11) . . ?
N3 C4 C5 133.40(12) . . ?
N3 C4 C3 118.92(12) . . ?
N2 C3 C4 122.60(12) . . ?
N2 C3 C2 126.51(12) . . ?
C4 C3 C2 110.71(11) . . ?
C13 C2 H2 110.1 . . ?
C1 C2 C13 115.00(10) . . ?
C1 C2 H2 110.1 . . ?
C3 C2 C13 111.63(10) . . ?
C3 C2 C1 99.48(10) . . ?
C3 C2 H2 110.1 . . ?
N1 C10 H10 108.5 . . ?
N1 C10 C12 109.18(12) . . ?
N1 C10 C11 108.68(12) . . ?
C12 C10 H10 108.5 . . ?
C12 C10 C11 113.30(12) . . ?
C11 C10 H10 108.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C25 C26 112.11(11) . . ?
N4 C25 C29 124.92(12) . . ?
N4 C25 C26 122.95(11) . . ?
C28 C29 C43 127.62(12) . . ?
C28 C29 C25 108.89(11) . . ?
C25 C29 C43 123.47(12) . . ?
C37 C26 H26 110.7 . . ?
C27 C26 C37 111.61(10) . . ?
C27 C26 C25 99.61(10) . . ?
C27 C26 H26 110.7 . . ?
C25 C26 C37 113.01(10) . . ?
C25 C26 H26 110.7 . . ?
C25 N4 H4 116.8 . . ?
C25 N4 C34 126.45(11) . . ?
C34 N4 H4 116.8 . . ?
N4 C34 H34 108.5 . . ?
N4 C34 C35 109.03(11) . . ?
N4 C34 C36 109.21(12) . . ?
C35 C34 H34 108.5 . . ?
C36 C34 H34 108.5 . . ?
C36 C34 C35 112.92(13) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F13A F16 B3 64.8(3) . . ?
F15A F15 B3 68.8(2) . . ?
B3 F13 F14A 57.27(14) . . ?
B3 F13 F13A 45.74(14) . . ?
F14A F13 F13A 86.6(2) . . ?
B3 F14 F16A 68.58(15) . . ?
F14A F14 B3 67.14(17) . . ?
F14A F14 F16A 126.3(2) . . ?
B3 F14A F13 59.40(15) . . ?
F14 F14A B3 61.38(16) . . ?
F14 F14A F13 114.8(2) . . ?
F15 F15A B3 73.0(3) . . ?
B3 F13A F13 53.52(18) . . ?
F16 F13A B3 80.8(3) . . ?
F16 F13A F13 119.8(4) . . ?
F14 F16A B3 55.52(14) . . ?
F7 F5A B1 71.5(6) . . ?
F5 F5A B1 63.6(7) . . ?
F5 F5A F7 130.6(9) . . ?
F8 F7A B1 51.3(16) . . ?
F5 F8A B1 57.3(5) . . ?
F6 F6A B1 94.3(9) . . ?
F6A F6 B1 58.0(8) . . ?
F5A F7 B1 58.8(6) . . ?
B1 F5 F8A 61.6(7) . . ?
F5A F5 B1 67.4(6) . . ?
F5A F5 F8A 127.9(10) . . ?
F7A F8 B1 100(2) . . ?

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
C37 C38 C39 C40 0.0(2) . . . . ?
C37 C42 C41 C40 -0.7(2) . . . . ?
C38 C37 C42 C41 1.6(2) . . . . ?
C38 C37 C26 C27 62.76(16) . . . . ?
C38 C37 C26 C25 -48.55(16) . . . . ?
C38 C39 C40 C41 0.9(2) . . . . ?
C42 C37 C38 C39 -1.3(2) . . . . ?
C42 C37 C26 C27 -116.76(14) . . . . ?
C42 C37 C26 C25 131.94(13) . . . . ?
C42 C41 C40 C39 -0.6(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C19 C24 C23 C22 0.6(2) . . . . ?
C19 C5 C4 N3 10.6(2) . . . . ?
C19 C5 C4 C3 -165.75(12) . . . . ?
C20 C19 C24 C23 -0.8(2) . . . . ?
C20 C19 C5 C1 -106.14(15) . . . . ?
C20 C19 C5 C4 65.44(18) . . . . ?
C24 C19 C20 C21 0.5(2) . . . . ?
C24 C19 C5 C1 74.03(18) . . . . ?
C24 C19 C5 C4 -114.38(16) . . . . ?
C23 C22 C21 C20 -0.3(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C13 C18 C17 C16 -0.7(2) . . . . ?
C14 C13 C18 C17 1.4(2) . . . . ?
C14 C13 C2 C1 -59.10(16) . . . . ?
C14 C13 C2 C3 53.26(16) . . . . ?
C14 C15 C16 C17 1.1(2) . . . . ?
C18 C13 C14 C15 -0.9(2) . . . . ?
C18 C13 C2 C1 121.08(13) . . . . ?
C18 C13 C2 C3 -126.56(13) . . . . ?
C18 C17 C16 C15 -0.6(2) . . . . ?
C43 C48 C47 C46 -0.5(2) . . . . ?
C43 C44 C45 C46 -0.1(2) . . . . ?
C48 C43 C44 C45 -2.3(2) . . . . ?
C48 C43 C29 C28 88.19(17) . . . . ?
C48 C43 C29 C25 -90.40(16) . . . . ?
C48 C47 C46 C45 -1.8(2) . . . . ?
C44 C43 C48 C47 2.6(2) . . . . ?
C44 C43 C29 C28 -89.85(17) . . . . ?
C44 C43 C29 C25 91.56(16) . . . . ?
C47 C46 C45 C44 2.1(2) . . . . ?
B1 F5A F5 F8A 12.6(8) . . . . ?
B1 F8A F5 F5A -13.2(9) . . . . ?
N5 C32 C33 N6 -50.79(16) . . . . ?
N5 C27 C26 C37 73.92(16) . . . . ?
N5 C27 C26 C25 -166.51(13) . . . . ?
N6 C28 C27 N5 -9.39(19) . . . . ?
N6 C28 C27 C26 173.81(11) . . . . ?
N6 C28 C29 C43 1.1(2) . . . . ?
N6 C28 C29 C25 179.83(14) . . . . ?
C28 N6 C33 C32 43.85(17) . . . . ?
C28 C27 C26 C37 -109.44(12) . . . . ?
C28 C27 C26 C25 10.14(13) . . . . ?
C32 N5 C27 C28 -0.52(19) . . . . ?
C32 N5 C27 C26 175.74(12) . . . . ?
C33 N6 C28 C27 -14.03(18) . . . . ?
C33 N6 C28 C29 169.14(14) . . . . ?
C31 N6 C28 C27 -177.50(12) . . . . ?
C31 N6 C28 C29 5.7(2) . . . . ?
C31 N6 C33 C32 -151.68(13) . . . . ?
C30 N5 C32 C33 -156.22(13) . . . . ?
C30 N5 C27 C28 -173.11(13) . . . . ?
C30 N5 C27 C26 3.1(2) . . . . ?
B3 F16 F13A F13 38.2(3) . . . . ?
B3 F13 F14A F14 -27.53(18) . . . . ?
B3 F13 F13A F16 -49.4(4) . . . . ?
B3 F14 F14A F13 26.95(18) . . . . ?
N1 C1 C5 C19 -4.5(2) . . . . ?
N1 C1 C5 C4 -177.39(12) . . . . ?
N1 C1 C2 C13 -70.02(16) . . . . ?
N1 C1 C2 C3 170.63(12) . . . . ?
C1 N1 C10 C12 106.52(15) . . . . ?
C1 N1 C10 C11 -129.45(14) . . . . ?
C1 C5 C4 N3 -176.86(13) . . . . ?
C1 C5 C4 C3 6.83(14) . . . . ?
C5 C19 C20 C21 -179.35(14) . . . . ?
C5 C19 C24 C23 179.02(14) . . . . ?
C5 C1 C2 C13 111.80(12) . . . . ?
C5 C1 C2 C3 -7.55(13) . . . . ?
C5 C4 C3 N2 163.25(12) . . . . ?
C5 C4 C3 C2 -12.17(14) . . . . ?
C27 N5 C32 C33 30.71(18) . . . . ?
C27 C28 C29 C43 -176.03(12) . . . . ?
C27 C28 C29 C25 2.73(14) . . . . ?
N2 C8 C9 N3 -52.71(15) . . . . ?
N2 C3 C2 C13 74.62(16) . . . . ?
N2 C3 C2 C1 -163.57(12) . . . . ?
N3 C4 C3 N2 -13.69(18) . . . . ?
N3 C4 C3 C2 170.89(11) . . . . ?
C8 N2 C3 C4 1.01(18) . . . . ?
C8 N2 C3 C2 175.67(12) . . . . ?
C6 N2 C8 C9 -154.90(11) . . . . ?
C6 N2 C3 C4 -171.60(12) . . . . ?
C6 N2 C3 C2 3.1(2) . . . . ?
C7 N3 C9 C8 -151.22(12) . . . . ?
C7 N3 C4 C5 9.3(2) . . . . ?
C7 N3 C4 C3 -174.73(12) . . . . ?
C9 N3 C4 C5 173.57(13) . . . . ?
C9 N3 C4 C3 -10.44(17) . . . . ?
C4 N3 C9 C8 43.22(16) . . . . ?
C4 C3 C2 C13 -110.19(12) . . . . ?
C4 C3 C2 C1 11.62(13) . . . . ?
C3 N2 C8 C9 32.07(16) . . . . ?
C2 C13 C14 C15 179.31(13) . . . . ?
C2 C13 C18 C17 -178.76(12) . . . . ?
C2 C1 C5 C19 173.66(12) . . . . ?
C2 C1 C5 C4 0.75(15) . . . . ?
C10 N1 C1 C5 179.98(12) . . . . ?
C10 N1 C1 C2 2.0(2) . . . . ?
C25 N4 C34 C35 -125.30(14) . . . . ?
C25 N4 C34 C36 110.88(16) . . . . ?
C29 C43 C48 C47 -175.48(13) . . . . ?
C29 C43 C44 C45 175.78(13) . . . . ?
C29 C28 C27 N5 168.18(12) . . . . ?
C29 C28 C27 C26 -8.63(14) . . . . ?
C29 C25 C26 C37 109.86(12) . . . . ?
C29 C25 C26 C27 -8.68(13) . . . . ?
C29 C25 N4 C34 -177.05(12) . . . . ?
C26 C37 C38 C39 179.20(13) . . . . ?
C26 C37 C42 C41 -178.87(13) . . . . ?
C26 C25 C29 C43 -177.08(11) . . . . ?
C26 C25 C29 C28 4.10(15) . . . . ?
C26 C25 N4 C34 1.3(2) . . . . ?
N4 C25 C29 C43 1.5(2) . . . . ?
N4 C25 C29 C28 -177.35(12) . . . . ?
N4 C25 C26 C37 -68.73(16) . . . . ?
N4 C25 C26 C27 172.74(12) . . . . ?
F16 B3 F15 F15A -163.0(3) . . . . ?
F16 B3 F13 F14A -98.79(19) . . . . ?
F16 B3 F13 F13A 23.1(3) . . . . ?
F16 B3 F14 F14A 91.3(2) . . . . ?
F16 B3 F14 F16A -57.5(2) . . . . ?
F16 B3 F14A F13 101.14(16) . . . . ?
F16 B3 F14A F14 -107.41(19) . . . . ?
F16 B3 F15A F15 28.6(5) . . . . ?
F16 B3 F13A F13 -138.1(4) . . . . ?
F16 B3 F16A F14 127.54(17) . . . . ?
F15 B3 F16 F13A 71.3(4) . . . . ?
F15 B3 F13 F14A 144.9(2) . . . . ?
F15 B3 F13 F13A -93.1(3) . . . . ?
F15 B3 F14 F14A -145.2(2) . . . . ?
F15 B3 F14 F16A 66.0(2) . . . . ?
F15 B3 F14A F13 -80.1(4) . . . . ?
F15 B3 F14A F14 71.3(4) . . . . ?
F15 B3 F13A F16 -115.8(3) . . . . ?
F15 B3 F13A F13 106.02(16) . . . . ?
F15 B3 F16A F14 -121.74(17) . . . . ?
F13 B3 F16 F13A -43.4(4) . . . . ?
F13 B3 F15 F15A -48.4(3) . . . . ?
F13 B3 F14 F14A -26.95(19) . . . . ?
F13 B3 F14 F16A -175.8(2) . . . . ?
F13 B3 F14A F14 151.4(2) . . . . ?
F13 B3 F15A F15 133.4(3) . . . . ?
F13 B3 F13A F16 138.1(4) . . . . ?
F13 B3 F16A F14 15.4(7) . . . . ?
F14 B3 F16 F13A -163.5(4) . . . . ?
F14 B3 F15 F15A 71.5(3) . . . . ?
F14 B3 F13 F14A 23.38(17) . . . . ?
F14 B3 F13 F13A 145.3(3) . . . . ?
F14 B3 F14A F13 -151.45(19) . . . . ?
F14 B3 F15A F15 -117.8(3) . . . . ?
F14 B3 F13A F16 27.2(6) . . . . ?
F14 B3 F13A F13 -111.0(4) . . . . ?
F14A B3 F16 F13A -109.4(4) . . . . ?
F14A B3 F15 F15A 18.3(5) . . . . ?
F14A B3 F13 F13A 121.9(3) . . . . ?
F14A B3 F14 F16A -148.9(2) . . . . ?
F14A B3 F15A F15 -169.3(3) . . . . ?
F14A B3 F13A F16 82.5(4) . . . . ?
F14A B3 F13A F13 -55.6(2) . . . . ?
F14A B3 F16A F14 24.42(18) . . . . ?
F14A F13 F13A B3 45.7(2) . . . . ?
F14A F13 F13A F16 -3.7(5) . . . . ?
F14A F14 F16A B3 -36.3(3) . . . . ?
F15A B3 F16 F13A 53.1(5) . . . . ?
F15A B3 F13 F14A 117.0(3) . . . . ?
F15A B3 F13 F13A -121.1(3) . . . . ?
F15A B3 F14 F14A -109.0(3) . . . . ?
F15A B3 F14 F16A 102.1(3) . . . . ?
F15A B3 F14A F13 -68.3(2) . . . . ?
F15A B3 F14A F14 83.2(2) . . . . ?
F15A B3 F13A F16 -148.2(4) . . . . ?
F15A B3 F13A F13 73.7(3) . . . . ?
F15A B3 F16A F14 -88.7(3) . . . . ?
F13A B3 F15 F15A -130.4(4) . . . . ?
F13A B3 F13 F14A -121.9(3) . . . . ?
F13A B3 F14 F14A 75.1(4) . . . . ?
F13A B3 F14 F16A -73.8(4) . . . . ?
F13A B3 F14A F13 65.7(3) . . . . ?
F13A B3 F14A F14 -142.8(3) . . . . ?
F13A B3 F15A F15 59.5(3) . . . . ?
F13A B3 F16A F14 144.3(3) . . . . ?
F13A F13 F14A B3 -37.50(17) . . . . ?
F13A F13 F14A F14 -65.0(3) . . . . ?
F16A B3 F16 F13A 151.1(4) . . . . ?
F16A B3 F15 F15A 121.0(3) . . . . ?
F16A B3 F13 F14A 9.9(7) . . . . ?
F16A B3 F13 F13A 131.8(8) . . . . ?
F16A B3 F14 F14A 148.9(2) . . . . ?
F16A B3 F14A F13 -177.39(19) . . . . ?
F16A B3 F14A F14 -25.94(19) . . . . ?
F16A B3 F15A F15 -61.4(3) . . . . ?
F16A B3 F13A F16 -30.1(4) . . . . ?
F16A B3 F13A F13 -168.2(2) . . . . ?
F16A F14 F14A B3 36.7(3) . . . . ?
F16A F14 F14A F13 63.6(3) . . . . ?
F5A B1 F7A F8 175(3) . . . . ?
F5A B1 F8A F5 9.0(6) . . . . ?
F5A B1 F6A F6 -76.0(11) . . . . ?
F5A B1 F6 F6A 112.4(9) . . . . ?
F5A B1 F5 F8A -168.7(8) . . . . ?
F5A B1 F8 F7A -8(4) . . . . ?
F7A B1 F5A F7 73.4(6) . . . . ?
F7A B1 F5A F5 -127.9(7) . . . . ?
F7A B1 F8A F5 127.3(6) . . . . ?
F7A B1 F6A F6 162.8(11) . . . . ?
F7A B1 F6 F6A -23.5(14) . . . . ?
F7A B1 F7 F5A -115.1(4) . . . . ?
F7A B1 F5 F5A 79.7(10) . . . . ?
F7A B1 F5 F8A -89.0(8) . . . . ?
F8A B1 F5A F7 -169.2(6) . . . . ?
F8A B1 F5A F5 -10.5(7) . . . . ?
F8A B1 F7A F8 56(3) . . . . ?
F8A B1 F6A F6 45.1(11) . . . . ?
F8A B1 F6 F6A -138.0(10) . . . . ?
F8A B1 F7 F5A 27.0(14) . . . . ?
F8A B1 F5 F5A 168.7(8) . . . . ?
F8A B1 F8 F7A -128(2) . . . . ?
F6A B1 F5A F7 -48.2(6) . . . . ?
F6A B1 F5A F5 110.5(7) . . . . ?
F6A B1 F7A F8 -63(3) . . . . ?
F6A B1 F8A F5 -113.6(6) . . . . ?
F6A B1 F7 F5A 134.6(5) . . . . ?
F6A B1 F5 F5A -94.4(6) . . . . ?
F6A B1 F5 F8A 96.9(5) . . . . ?
F6A B1 F8 F7A 123(2) . . . . ?
F6 B1 F5A F7 -75.8(7) . . . . ?
F6 B1 F5A F5 83.0(9) . . . . ?
F6 B1 F7A F8 -51(3) . . . . ?
F6 B1 F8A F5 -94.4(8) . . . . ?
F6 B1 F7 F5A 109.0(7) . . . . ?
F6 B1 F5 F5A -104.4(7) . . . . ?
F6 B1 F5 F8A 86.9(5) . . . . ?
F6 B1 F8 F7A 143.3(19) . . . . ?
F7 B1 F5A F5 158.7(9) . . . . ?
F7 B1 F7A F8 -138(3) . . . . ?
F7 B1 F8A F5 -12.5(13) . . . . ?
F7 B1 F6A F6 -111.7(13) . . . . ?
F7 B1 F6 F6A 64.7(12) . . . . ?
F7 B1 F5 F5A -16.2(7) . . . . ?
F7 B1 F5 F8A 175.1(5) . . . . ?
F7 B1 F8 F7A 46(3) . . . . ?
F7 F5A F5 B1 27.0(12) . . . . ?
F7 F5A F5 F8A 39.6(18) . . . . ?
F5 B1 F5A F7 -158.7(9) . . . . ?
F5 B1 F7A F8 123(3) . . . . ?
F5 B1 F6A F6 -21.9(14) . . . . ?
F5 B1 F6 F6A 161.0(12) . . . . ?
F5 B1 F7 F5A 16.0(7) . . . . ?
F5 B1 F8 F7A -86(3) . . . . ?
F5 F5A F7 B1 -25.4(12) . . . . ?
F8 B1 F5A F7 77.2(19) . . . . ?
F8 B1 F5A F5 -124(2) . . . . ?
F8 B1 F8A F5 151.0(13) . . . . ?
F8 B1 F6A F6 137.4(16) . . . . ?
F8 B1 F6 F6A -47.9(17) . . . . ?
F8 B1 F7 F5A -135.2(13) . . . . ?
F8 B1 F5 F5A 119(2) . . . . ?
F8 B1 F5 F8A -50(2) . . . . ?

_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 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.712
####################################################################### 
# 
# 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_240125_ral_sk_147_149_100k_sq
_database_code_depnum_ccdc_archive 'CCDC 2358584'
loop_
_audit_author_name
_audit_author_address
'Roger A. Lalancette'
;Rutgers University, Newark
United States of America
;
_audit_update_record             
;
2024-05-27 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B C24 F20, C24 H28 N3'
_chemical_formula_sum            'C48 H28 B F20 N3 O'
_chemical_formula_weight         1053.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H28BF20N3
_chemical_oxdiff_usercomment     'DIETHYL ETHER'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0766(2)
_cell_length_b                   32.5576(6)
_cell_length_c                   16.0099(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.734(2)
_cell_angle_gamma                90
_cell_volume                     4595.85(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14671
_cell_measurement_temperature    100.0(7)
_cell_measurement_theta_max      76.1350
_cell_measurement_theta_min      2.7000
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.725
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -12 0 0.0190
3 7 -9 0.1011
-3 -8 9 0.1065
-5 -12 0 0.0258
-3 -4 10 0.1128
-5 11 -1 0.0824
0 21 0 0.0406
3 17 1 0.0283

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.6295 -12.2681 0.2077 0.0232 0.9821 0.1871
3.2334 6.5304 -9.1962 -0.0070 -0.1011 0.9948
-2.7794 -7.7892 9.2510 0.0093 0.2004 -0.9797
-4.7840 -11.7426 0.2023 -0.8240 -0.2431 -0.5117
-3.0755 -3.6286 9.7232 0.1494 0.0494 -0.9875
-4.6475 11.0536 -1.3063 -0.1284 -0.9842 -0.1220
0.0104 21.1278 -0.2186 0.7013 -0.6615 0.2658
3.1094 17.4421 0.7237 0.9153 -0.1171 0.3853

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51110
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.428
_diffrn_reflns_theta_min         2.714
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 106.00   0.50    0.33    --  106.28 -95.00 120.00  146
  2  ω     36.00 108.00   0.50    0.33    --  106.28-106.00  88.00  144
  3  ω     19.00  83.00   0.50    0.08    --   46.78-106.00  88.00  128
  4  ω     34.00  61.00   0.50    0.33    --  106.28 -45.00 120.00   54
  5  ω     33.00  77.00   0.50    0.33    --  106.28 -61.00 -30.00   88
  6  ω     34.00  61.00   0.50    0.33    --  106.28 -45.00 -90.00   54
  7  ω     34.00  61.00   0.50    0.33    --  106.28 -45.00-120.00   54
  8  ω     34.00  61.00   0.50    0.33    --  106.28 -45.00-150.00   54
  9  ω     30.00  56.00   0.50    0.33    --  106.28 -15.00-150.00   52
 10  ω    105.00 176.00   0.50    0.33    --  106.28 106.00-173.00  142
 11  ω    -37.00  29.00   0.50    0.08    --  -46.78  19.00 -90.00  132
 12  ω    -41.00 -15.00   0.50    0.33    --  -91.75  15.00-150.00   52
 13  ω    -41.00 -15.00   0.50    0.33    --  -91.75  15.00-180.00   52
 14  ω    -41.00 -15.00   0.50    0.33    --  -91.75  15.00-120.00   52
 15  ω    -41.00 -15.00   0.50    0.33    --  -91.75  15.00  30.00   52
 16  ω    -41.00 -15.00   0.50    0.33    --  -91.75  15.00 150.00   52
 17  ω    -41.00 -15.00   0.50    0.33    --  -91.75  15.00  60.00   52
 18  ω   -120.00 -32.00   0.50    0.08    --  -46.78 -38.00-120.00  176
 19  ω   -120.00 -32.00   0.50    0.08    --  -46.78 -38.00 -60.00  176
 20  ω    -82.00 -22.00   0.50    0.33    --  -91.75 106.00-173.00  120
 21  ω    -82.00   2.00   0.50    0.08    --  -46.78 106.00-173.00  168
 22  ω   -120.00 -32.00   0.50    0.08    --  -46.78 -38.00-180.00  176
 23  ω   -120.00 -32.00   0.50    0.08    --  -46.78 -38.00 -30.00  176
 24  ω   -120.00 -32.00   0.50    0.08    --  -46.78 -38.00  30.00  176
 25  ω   -120.00 -32.00   0.50    0.08    --  -46.78 -38.00  90.00  176
 26  ω   -120.00 -54.00   0.50    0.08    --  -46.78 -38.00 120.00  132
 27  ω   -162.00 -83.00   0.50    0.33    --  -91.75-106.00  88.00  158
 28  ω   -164.00 -77.00   0.50    0.33    --  -91.75 -45.00 150.00  174
 29  ω   -167.00 -74.00   0.50    0.33    --  -91.75 -15.00-120.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0918490000
_diffrn_orient_matrix_UB_12      0.0337379000
_diffrn_orient_matrix_UB_13      0.0570123000
_diffrn_orient_matrix_UB_21      0.1284033000
_diffrn_orient_matrix_UB_22      -0.0310183000
_diffrn_orient_matrix_UB_23      0.0341187000
_diffrn_orient_matrix_UB_31      0.0749304000
_diffrn_orient_matrix_UB_32      0.0117825000
_diffrn_orient_matrix_UB_33      -0.0734670000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6437
_reflns_number_total             8988
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.048
_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)+(0.0549P)²+1.2355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1262
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C20(H20), C14(H14), C18(H18), C15(H15), C21(H21), C24(H24), C22(H22),
 C16(H16), C17(H17), C23(H23)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F5 F 0.39862(15) 0.29426(4) 0.30014(8) 0.0264(3) Uani 1 1 d . . . . .
F20 F 0.44221(15) 0.43253(4) 0.21189(9) 0.0279(3) Uani 1 1 d . . . . .
F16 F 0.32075(16) 0.29512(4) 0.12153(9) 0.0292(3) Uani 1 1 d . . . . .
F11 F 0.06438(16) 0.34949(4) 0.05527(8) 0.0286(3) Uani 1 1 d . . . . .
F18 F 0.69652(15) 0.36623(4) 0.02770(9) 0.0304(3) Uani 1 1 d . . . . .
F10 F 0.56067(15) 0.37334(4) 0.33871(8) 0.0290(3) Uani 1 1 d . . . . .
F15 F 0.16160(16) 0.45783(4) 0.25951(9) 0.0297(3) Uani 1 1 d . . . . .
F17 F 0.52829(17) 0.29774(4) 0.03078(9) 0.0309(3) Uani 1 1 d . . . . .
F1 F -0.10218(15) 0.34363(4) 0.18995(9) 0.0298(3) Uani 1 1 d . . . . .
F6 F 0.04203(15) 0.39319(4) 0.33680(9) 0.0306(3) Uani 1 1 d . . . . .
F4 F 0.28555(17) 0.22270(4) 0.33559(9) 0.0318(3) Uani 1 1 d . . . . .
F12 F -0.10655(16) 0.40027(5) -0.05825(8) 0.0330(3) Uani 1 1 d . . . . .
F19 F 0.65270(16) 0.43370(4) 0.12094(9) 0.0332(3) Uani 1 1 d . . . . .
F7 F 0.12279(17) 0.41337(5) 0.50294(9) 0.0364(4) Uani 1 1 d . . . . .
F2 F -0.21080(16) 0.27281(5) 0.22548(10) 0.0357(4) Uani 1 1 d . . . . .
F9 F 0.63481(17) 0.38873(5) 0.50538(9) 0.0372(4) Uani 1 1 d . . . . .
F14 F -0.01572(18) 0.50659(4) 0.14728(10) 0.0381(4) Uani 1 1 d . . . . .
F3 F -0.02119(18) 0.21032(4) 0.29860(10) 0.0377(4) Uani 1 1 d . . . . .
F13 F -0.15573(17) 0.47895(5) -0.01287(9) 0.0372(4) Uani 1 1 d . . . . .
F8 F 0.41961(19) 0.40915(5) 0.59065(9) 0.0399(4) Uani 1 1 d . . . . .
N3 N 0.5075(2) 0.16636(6) 0.25041(12) 0.0251(4) Uani 1 1 d . . . . .
N2 N 0.3764(2) 0.20350(6) 0.08931(12) 0.0250(4) Uani 1 1 d . . . . .
N1 N -0.0145(2) 0.12230(6) 0.16072(14) 0.0308(5) Uani 1 1 d . . . . .
H1 H -0.090913 0.134231 0.124695 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1182(3) 0.40003(7) 0.16497(15) 0.0229(5) Uani 1 1 d . . . . .
C30 C 0.2454(3) 0.29018(7) 0.27893(15) 0.0230(5) Uani 1 1 d . . . . .
C48 C 0.4621(3) 0.39772(7) 0.16937(14) 0.0220(5) Uani 1 1 d . . . . .
C38 C 0.4445(3) 0.38198(7) 0.37550(15) 0.0239(5) Uani 1 1 d . . . . .
C44 C 0.4001(3) 0.33066(7) 0.12571(14) 0.0228(5) Uani 1 1 d . . . . .
C37 C 0.2955(3) 0.38261(7) 0.32747(15) 0.0226(5) Uani 1 1 d . . . . .
C4 C 0.3628(3) 0.15822(7) 0.21111(15) 0.0232(5) Uani 1 1 d . . . . .
C46 C 0.5941(3) 0.36557(8) 0.07595(14) 0.0230(5) Uani 1 1 d . . . . .
C32 C 0.0458(3) 0.38865(7) 0.08147(15) 0.0230(5) Uani 1 1 d . . . . .
C5 C 0.2585(3) 0.13175(7) 0.23115(15) 0.0247(5) Uani 1 1 d . . . . .
C36 C 0.0939(3) 0.44098(8) 0.18236(15) 0.0256(5) Uani 1 1 d . . . . .
C45 C 0.5081(3) 0.33116(7) 0.07748(14) 0.0233(5) Uani 1 1 d . . . . .
C25 C 0.1557(3) 0.32275(7) 0.24018(14) 0.0223(5) Uani 1 1 d . . . . .
C19 C 0.2884(3) 0.10060(7) 0.30132(15) 0.0245(5) Uani 1 1 d . . . . .
C47 C 0.5719(3) 0.39929(7) 0.12286(15) 0.0245(5) Uani 1 1 d . . . . .
C43 C 0.3720(3) 0.36356(7) 0.17445(14) 0.0214(5) Uani 1 1 d . . . . .
C13 C 0.0139(3) 0.19450(8) 0.04815(15) 0.0269(5) Uani 1 1 d . . . . .
C26 C 0.0014(3) 0.31496(7) 0.22518(15) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.1178(3) 0.14021(7) 0.16837(15) 0.0261(5) Uani 1 1 d . . . . .
C42 C 0.1921(3) 0.39261(7) 0.37529(15) 0.0246(5) Uani 1 1 d . . . . .
C29 C 0.1903(3) 0.25282(7) 0.29896(15) 0.0254(5) Uani 1 1 d . . . . .
C3 C 0.2900(3) 0.18146(7) 0.12999(15) 0.0241(5) Uani 1 1 d . . . . .
C33 C -0.0427(3) 0.41387(8) 0.02195(15) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.1383(3) 0.17270(7) 0.10880(15) 0.0274(5) Uani 1 1 d . . . . .
C28 C 0.0353(3) 0.24664(7) 0.28128(15) 0.0278(5) Uani 1 1 d . . . . .
C20 C 0.2525(3) 0.10792(8) 0.37991(15) 0.0287(6) Uani 1 1 d . . . . .
H20 H 0.202494 0.132629 0.388643 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0032(3) 0.46736(8) 0.12496(16) 0.0285(5) Uani 1 1 d . . . . .
C41 C 0.2297(3) 0.40222(8) 0.46163(16) 0.0285(5) Uani 1 1 d . . . . .
C9 C 0.5787(3) 0.20195(8) 0.21985(16) 0.0286(6) Uani 1 1 d . . . . .
H9A H 0.690140 0.200311 0.241768 0.034 Uiso 1 1 calc R U . . .
H9B H 0.543175 0.227459 0.242439 0.034 Uiso 1 1 calc R U . . .
C27 C -0.0588(3) 0.27809(8) 0.24421(16) 0.0271(5) Uani 1 1 d . . . . .
C39 C 0.4869(3) 0.39022(8) 0.46258(15) 0.0277(5) Uani 1 1 d . . . . .
C6 C 0.3199(3) 0.21584(8) -0.00051(15) 0.0293(6) Uani 1 1 d . . . . .
H6A H 0.256590 0.193868 -0.032169 0.044 Uiso 1 1 calc R U . . .
H6B H 0.405821 0.220952 -0.026354 0.044 Uiso 1 1 calc R U . . .
H6C H 0.259465 0.240956 -0.003155 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0001(3) 0.23703(8) 0.05631(16) 0.0296(6) Uani 1 1 d . . . . .
H14 H 0.072826 0.251288 0.098890 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5734(3) 0.15358(8) 0.33955(15) 0.0304(6) Uani 1 1 d . . . . .
H7A H 0.517130 0.166456 0.377807 0.046 Uiso 1 1 calc R U . . .
H7B H 0.679882 0.162137 0.356345 0.046 Uiso 1 1 calc R U . . .
H7C H 0.567136 0.123640 0.343891 0.046 Uiso 1 1 calc R U . . .
C40 C 0.3793(3) 0.40077(8) 0.50574(15) 0.0303(6) Uani 1 1 d . . . . .
C34 C -0.0664(3) 0.45380(8) 0.04374(16) 0.0285(6) Uani 1 1 d . . . . .
C18 C -0.0930(3) 0.17438(8) -0.01611(17) 0.0331(6) Uani 1 1 d . . . . .
H18 H -0.085476 0.145575 -0.023685 0.040 Uiso 1 1 calc R U . . .
C15 C -0.1169(3) 0.25881(8) 0.00391(17) 0.0334(6) Uani 1 1 d . . . . .
H15 H -0.124914 0.287630 0.010956 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2897(3) 0.07914(9) 0.44538(16) 0.0350(6) Uani 1 1 d . . . . .
H21 H 0.264246 0.084241 0.498686 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5405(3) 0.20344(8) 0.12329(16) 0.0291(6) Uani 1 1 d . . . . .
H8A H 0.584583 0.228526 0.104072 0.035 Uiso 1 1 calc R U . . .
H8B H 0.585150 0.179320 0.100763 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3609(3) 0.06432(8) 0.29085(17) 0.0329(6) Uani 1 1 d . . . . .
H24 H 0.385539 0.058870 0.237474 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0539(3) 0.08523(8) 0.20349(17) 0.0315(6) Uani 1 1 d . . . . .
H10 H 0.026953 0.079959 0.256826 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3631(3) 0.04318(9) 0.43411(18) 0.0370(6) Uani 1 1 d . . . . .
H22 H 0.389016 0.023774 0.479552 0.044 Uiso 1 1 calc R U . . .
C16 C -0.2229(3) 0.23818(8) -0.05925(17) 0.0354(6) Uani 1 1 d . . . . .
H16 H -0.303690 0.252914 -0.095490 0.042 Uiso 1 1 calc R U . . .
C17 C -0.2107(3) 0.19646(8) -0.06919(17) 0.0368(7) Uani 1 1 d . . . . .
H17 H -0.282998 0.182540 -0.112578 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3986(3) 0.03564(9) 0.35673(19) 0.0397(7) Uani 1 1 d . . . . .
H23 H 0.448719 0.010907 0.348316 0.048 Uiso 1 1 calc R U . . .
B1 B 0.2355(3) 0.36741(8) 0.22644(17) 0.0230(6) Uani 1 1 d . . . . .
C12 C -0.2024(3) 0.09274(11) 0.2278(2) 0.0476(8) Uani 1 1 d . . . . .
H12A H -0.192424 0.116610 0.266003 0.071 Uiso 1 1 calc R U . . .
H12B H -0.229184 0.068509 0.257385 0.071 Uiso 1 1 calc R U . . .
H12C H -0.282143 0.097967 0.175741 0.071 Uiso 1 1 calc R U . . .
C11 C -0.0632(5) 0.04906(9) 0.1436(2) 0.0621(10) Uani 1 1 d . . . . .
H11A H -0.140119 0.054421 0.090445 0.093 Uiso 1 1 calc R U . . .
H11B H -0.090915 0.024369 0.171382 0.093 Uiso 1 1 calc R U . . .
H11C H 0.035546 0.044872 0.130070 0.093 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
F5 C30 1.358(3) . ?
F20 C48 1.356(3) . ?
F16 C44 1.356(3) . ?
F11 C32 1.365(3) . ?
F18 C46 1.342(3) . ?
F10 C38 1.354(3) . ?
F15 C36 1.358(3) . ?
F17 C45 1.357(3) . ?
F1 C26 1.349(3) . ?
F6 C42 1.355(3) . ?
F4 C29 1.346(3) . ?
F12 C33 1.352(3) . ?
F19 C47 1.343(3) . ?
F7 C41 1.348(3) . ?
F2 C27 1.352(3) . ?
F9 C39 1.355(3) . ?
F14 C35 1.348(3) . ?
F3 C28 1.344(3) . ?
F13 C34 1.342(3) . ?
F8 C40 1.349(3) . ?
N3 C4 1.341(3) . ?
N3 C9 1.466(3) . ?
N3 C7 1.470(3) . ?
N2 C3 1.340(3) . ?
N2 C6 1.464(3) . ?
N2 C8 1.460(3) . ?
N1 H1 0.8800 . ?
N1 C1 1.315(3) . ?
N1 C10 1.473(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.390(3) . ?
C31 B1 1.653(3) . ?
C30 C25 1.390(3) . ?
C30 C29 1.381(3) . ?
C48 C47 1.380(3) . ?
C48 C43 1.394(3) . ?
C38 C37 1.388(3) . ?
C38 C39 1.382(3) . ?
C44 C45 1.384(3) . ?
C44 C43 1.384(3) . ?
C37 C42 1.384(3) . ?
C37 B1 1.655(3) . ?
C4 C5 1.374(3) . ?
C4 C3 1.513(3) . ?
C46 C45 1.369(3) . ?
C46 C47 1.372(3) . ?
C32 C33 1.365(3) . ?
C5 C19 1.490(3) . ?
C5 C1 1.451(3) . ?
C36 C35 1.378(3) . ?
C25 C26 1.387(3) . ?
C25 B1 1.662(4) . ?
C19 C20 1.393(3) . ?
C19 C24 1.382(4) . ?
C43 B1 1.653(4) . ?
C13 C2 1.484(3) . ?
C13 C14 1.399(4) . ?
C13 C18 1.398(3) . ?
C26 C27 1.382(3) . ?
C1 C2 1.465(3) . ?
C42 C41 1.379(3) . ?
C29 C28 1.382(4) . ?
C3 C2 1.368(3) . ?
C33 C34 1.376(4) . ?
C28 C27 1.374(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C35 C34 1.377(4) . ?
C41 C40 1.374(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.503(4) . ?
C39 C40 1.368(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.396(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.389(4) . ?
C10 H10 1.0000 . ?
C10 C12 1.509(4) . ?
C10 C11 1.508(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9500 . ?
C23 H23 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
C4 N3 C9 117.37(19) . . ?
C4 N3 C7 121.8(2) . . ?
C9 N3 C7 115.95(19) . . ?
C3 N2 C6 121.0(2) . . ?
C3 N2 C8 118.77(19) . . ?
C8 N2 C6 117.1(2) . . ?
C1 N1 H1 115.2 . . ?
C1 N1 C10 129.6(2) . . ?
C10 N1 H1 115.2 . . ?
C32 C31 B1 119.4(2) . . ?
C36 C31 C32 112.7(2) . . ?
C36 C31 B1 127.4(2) . . ?
F5 C30 C25 119.6(2) . . ?
F5 C30 C29 115.7(2) . . ?
C29 C30 C25 124.7(2) . . ?
F20 C48 C47 116.1(2) . . ?
F20 C48 C43 119.2(2) . . ?
C47 C48 C43 124.8(2) . . ?
F10 C38 C37 121.3(2) . . ?
F10 C38 C39 114.8(2) . . ?
C39 C38 C37 123.9(2) . . ?
F16 C44 C45 114.9(2) . . ?
F16 C44 C43 121.4(2) . . ?
C45 C44 C43 123.7(2) . . ?
C38 C37 B1 126.1(2) . . ?
C42 C37 C38 113.4(2) . . ?
C42 C37 B1 120.1(2) . . ?
N3 C4 C5 131.8(2) . . ?
N3 C4 C3 118.9(2) . . ?
C5 C4 C3 109.2(2) . . ?
F18 C46 C45 119.9(2) . . ?
F18 C46 C47 120.9(2) . . ?
C45 C46 C47 119.1(2) . . ?
F11 C32 C31 118.6(2) . . ?
F11 C32 C33 116.3(2) . . ?
C33 C32 C31 125.1(2) . . ?
C4 C5 C19 126.2(2) . . ?
C4 C5 C1 105.1(2) . . ?
C1 C5 C19 128.6(2) . . ?
F15 C36 C31 120.7(2) . . ?
F15 C36 C35 115.1(2) . . ?
C35 C36 C31 124.2(2) . . ?
F17 C45 C44 120.3(2) . . ?
F17 C45 C46 119.6(2) . . ?
C46 C45 C44 120.1(2) . . ?
C30 C25 B1 119.9(2) . . ?
C26 C25 C30 113.5(2) . . ?
C26 C25 B1 126.2(2) . . ?
C20 C19 C5 121.7(2) . . ?
C24 C19 C5 119.8(2) . . ?
C24 C19 C20 118.4(2) . . ?
F19 C47 C48 120.8(2) . . ?
F19 C47 C46 120.2(2) . . ?
C46 C47 C48 119.0(2) . . ?
C48 C43 B1 119.3(2) . . ?
C44 C43 C48 113.2(2) . . ?
C44 C43 B1 127.1(2) . . ?
C14 C13 C2 118.9(2) . . ?
C18 C13 C2 123.0(2) . . ?
C18 C13 C14 118.1(2) . . ?
F1 C26 C25 121.4(2) . . ?
F1 C26 C27 114.9(2) . . ?
C27 C26 C25 123.8(2) . . ?
N1 C1 C5 127.9(2) . . ?
N1 C1 C2 120.9(2) . . ?
C5 C1 C2 111.2(2) . . ?
F6 C42 C37 119.5(2) . . ?
F6 C42 C41 115.8(2) . . ?
C41 C42 C37 124.7(2) . . ?
F4 C29 C30 120.8(2) . . ?
F4 C29 C28 120.0(2) . . ?
C30 C29 C28 119.2(2) . . ?
N2 C3 C4 119.9(2) . . ?
N2 C3 C2 131.4(2) . . ?
C2 C3 C4 108.5(2) . . ?
F12 C33 C32 121.0(2) . . ?
F12 C33 C34 119.5(2) . . ?
C32 C33 C34 119.5(2) . . ?
C1 C2 C13 125.2(2) . . ?
C3 C2 C13 128.9(2) . . ?
C3 C2 C1 105.4(2) . . ?
F3 C28 C29 120.4(2) . . ?
F3 C28 C27 121.1(2) . . ?
C27 C28 C29 118.5(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
F14 C35 C36 120.5(2) . . ?
F14 C35 C34 119.7(2) . . ?
C34 C35 C36 119.8(2) . . ?
F7 C41 C42 121.1(2) . . ?
F7 C41 C40 119.7(2) . . ?
C40 C41 C42 119.1(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 C8 110.89(19) . . ?
H9A C9 H9B 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
F2 C27 C26 119.8(2) . . ?
F2 C27 C28 119.9(2) . . ?
C28 C27 C26 120.3(2) . . ?
F9 C39 C38 120.6(2) . . ?
F9 C39 C40 119.6(2) . . ?
C40 C39 C38 119.8(2) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F8 C40 C41 120.6(2) . . ?
F8 C40 C39 120.3(2) . . ?
C39 C40 C41 119.1(2) . . ?
F13 C34 C33 120.7(2) . . ?
F13 C34 C35 120.7(2) . . ?
C33 C34 C35 118.6(2) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
N2 C8 C9 110.4(2) . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C19 C24 H24 119.3 . . ?
C19 C24 C23 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
N1 C10 H10 109.1 . . ?
N1 C10 C12 108.5(2) . . ?
N1 C10 C11 109.1(2) . . ?
C12 C10 H10 109.1 . . ?
C11 C10 H10 109.1 . . ?
C11 C10 C12 111.8(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C31 B1 C37 113.9(2) . . ?
C31 B1 C25 113.67(19) . . ?
C37 B1 C25 100.65(18) . . ?
C43 B1 C31 101.70(19) . . ?
C43 B1 C37 113.73(19) . . ?
C43 B1 C25 113.7(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
F5 C30 C25 C26 -177.6(2) . . . . ?
F5 C30 C25 B1 -4.3(3) . . . . ?
F5 C30 C29 F4 -1.3(3) . . . . ?
F5 C30 C29 C28 178.5(2) . . . . ?
F20 C48 C47 F19 0.0(3) . . . . ?
F20 C48 C47 C46 -177.8(2) . . . . ?
F20 C48 C43 C44 177.83(19) . . . . ?
F20 C48 C43 B1 4.2(3) . . . . ?
F16 C44 C45 F17 -0.1(3) . . . . ?
F16 C44 C45 C46 179.3(2) . . . . ?
F16 C44 C43 C48 -178.61(19) . . . . ?
F16 C44 C43 B1 -5.6(3) . . . . ?
F11 C32 C33 F12 -0.4(3) . . . . ?
F11 C32 C33 C34 -179.9(2) . . . . ?
F18 C46 C45 F17 0.7(3) . . . . ?
F18 C46 C45 C44 -178.6(2) . . . . ?
F18 C46 C47 F19 0.2(3) . . . . ?
F18 C46 C47 C48 177.9(2) . . . . ?
F10 C38 C37 C42 -179.1(2) . . . . ?
F10 C38 C37 B1 8.8(4) . . . . ?
F10 C38 C39 F9 -1.0(3) . . . . ?
F10 C38 C39 C40 177.7(2) . . . . ?
F15 C36 C35 F14 -1.2(3) . . . . ?
F15 C36 C35 C34 177.7(2) . . . . ?
F1 C26 C27 F2 1.4(3) . . . . ?
F1 C26 C27 C28 -179.2(2) . . . . ?
F6 C42 C41 F7 -3.1(3) . . . . ?
F6 C42 C41 C40 177.6(2) . . . . ?
F4 C29 C28 F3 -1.6(4) . . . . ?
F4 C29 C28 C27 179.7(2) . . . . ?
F12 C33 C34 F13 2.0(4) . . . . ?
F12 C33 C34 C35 -178.2(2) . . . . ?
F7 C41 C40 F8 2.1(4) . . . . ?
F7 C41 C40 C39 -178.7(2) . . . . ?
F9 C39 C40 F8 -0.8(4) . . . . ?
F9 C39 C40 C41 179.9(2) . . . . ?
F14 C35 C34 F13 -1.5(4) . . . . ?
F14 C35 C34 C33 178.6(2) . . . . ?
F3 C28 C27 F2 0.7(4) . . . . ?
F3 C28 C27 C26 -178.6(2) . . . . ?
N3 C4 C5 C19 -7.2(4) . . . . ?
N3 C4 C5 C1 174.3(3) . . . . ?
N3 C4 C3 N2 13.0(3) . . . . ?
N3 C4 C3 C2 -171.2(2) . . . . ?
N3 C9 C8 N2 55.9(3) . . . . ?
N2 C3 C2 C13 -20.4(5) . . . . ?
N2 C3 C2 C1 167.8(2) . . . . ?
N1 C1 C2 C13 13.3(4) . . . . ?
N1 C1 C2 C3 -174.5(2) . . . . ?
C31 C32 C33 F12 178.9(2) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C31 C36 C35 F14 179.3(2) . . . . ?
C31 C36 C35 C34 -1.9(4) . . . . ?
C30 C25 C26 F1 178.3(2) . . . . ?
C30 C25 C26 C27 -1.9(3) . . . . ?
C30 C25 B1 C31 170.0(2) . . . . ?
C30 C25 B1 C37 -67.7(3) . . . . ?
C30 C25 B1 C43 54.3(3) . . . . ?
C30 C29 C28 F3 178.7(2) . . . . ?
C30 C29 C28 C27 0.0(4) . . . . ?
C48 C43 B1 C31 66.4(2) . . . . ?
C48 C43 B1 C37 -56.6(3) . . . . ?
C48 C43 B1 C25 -171.02(19) . . . . ?
C38 C37 C42 F6 -178.1(2) . . . . ?
C38 C37 C42 C41 1.7(4) . . . . ?
C38 C37 B1 C31 -133.2(2) . . . . ?
C38 C37 B1 C25 104.8(3) . . . . ?
C38 C37 B1 C43 -17.2(3) . . . . ?
C38 C39 C40 F8 -179.6(2) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C44 C43 B1 C31 -106.2(2) . . . . ?
C44 C43 B1 C37 130.8(2) . . . . ?
C44 C43 B1 C25 16.4(3) . . . . ?
C37 C38 C39 F9 179.5(2) . . . . ?
C37 C38 C39 C40 -1.7(4) . . . . ?
C37 C42 C41 F7 177.1(2) . . . . ?
C37 C42 C41 C40 -2.2(4) . . . . ?
C4 N3 C9 C8 -43.6(3) . . . . ?
C4 C5 C19 C20 99.7(3) . . . . ?
C4 C5 C19 C24 -76.7(3) . . . . ?
C4 C5 C1 N1 179.3(2) . . . . ?
C4 C5 C1 C2 0.1(3) . . . . ?
C4 C3 C2 C13 164.5(2) . . . . ?
C4 C3 C2 C1 -7.3(3) . . . . ?
C32 C31 C36 F15 -177.0(2) . . . . ?
C32 C31 C36 C35 2.5(3) . . . . ?
C32 C31 B1 C37 -172.5(2) . . . . ?
C32 C31 B1 C25 -57.9(3) . . . . ?
C32 C31 B1 C43 64.7(3) . . . . ?
C32 C33 C34 F13 -178.4(2) . . . . ?
C32 C33 C34 C35 1.4(4) . . . . ?
C5 C4 C3 N2 -167.9(2) . . . . ?
C5 C4 C3 C2 7.9(3) . . . . ?
C5 C19 C20 C21 -176.4(2) . . . . ?
C5 C19 C24 C23 176.2(2) . . . . ?
C5 C1 C2 C13 -167.4(2) . . . . ?
C5 C1 C2 C3 4.8(3) . . . . ?
C36 C31 C32 F11 178.0(2) . . . . ?
C36 C31 C32 C33 -1.2(3) . . . . ?
C36 C31 B1 C37 16.1(3) . . . . ?
C36 C31 B1 C25 130.6(2) . . . . ?
C36 C31 B1 C43 -106.7(3) . . . . ?
C36 C35 C34 F13 179.6(2) . . . . ?
C36 C35 C34 C33 -0.2(4) . . . . ?
C45 C44 C43 C48 0.8(3) . . . . ?
C45 C44 C43 B1 173.8(2) . . . . ?
C45 C46 C47 F19 -178.6(2) . . . . ?
C45 C46 C47 C48 -0.8(3) . . . . ?
C25 C30 C29 F4 179.2(2) . . . . ?
C25 C30 C29 C28 -1.1(4) . . . . ?
C25 C26 C27 F2 -178.4(2) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C19 C5 C1 N1 0.8(4) . . . . ?
C19 C5 C1 C2 -178.4(2) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C24 C23 C22 0.2(4) . . . . ?
C47 C48 C43 C44 -1.6(3) . . . . ?
C47 C48 C43 B1 -175.1(2) . . . . ?
C47 C46 C45 F17 179.5(2) . . . . ?
C47 C46 C45 C44 0.1(3) . . . . ?
C43 C48 C47 F19 179.4(2) . . . . ?
C43 C48 C47 C46 1.6(4) . . . . ?
C43 C44 C45 F17 -179.5(2) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C13 C18 C17 C16 0.2(4) . . . . ?
C26 C25 B1 C31 -17.7(3) . . . . ?
C26 C25 B1 C37 104.6(2) . . . . ?
C26 C25 B1 C43 -133.4(2) . . . . ?
C1 N1 C10 C12 139.3(3) . . . . ?
C1 N1 C10 C11 -98.6(3) . . . . ?
C1 C5 C19 C20 -82.2(3) . . . . ?
C1 C5 C19 C24 101.4(3) . . . . ?
C42 C37 B1 C31 55.2(3) . . . . ?
C42 C37 B1 C25 -66.8(3) . . . . ?
C42 C37 B1 C43 171.2(2) . . . . ?
C42 C41 C40 F8 -178.6(2) . . . . ?
C42 C41 C40 C39 0.6(4) . . . . ?
C29 C30 C25 C26 2.0(3) . . . . ?
C29 C30 C25 B1 175.2(2) . . . . ?
C29 C28 C27 F2 179.4(2) . . . . ?
C29 C28 C27 C26 0.1(4) . . . . ?
C3 N2 C8 C9 -35.8(3) . . . . ?
C3 C4 C5 C19 174.0(2) . . . . ?
C3 C4 C5 C1 -4.5(3) . . . . ?
C2 C13 C14 C15 -177.5(2) . . . . ?
C2 C13 C18 C17 177.7(3) . . . . ?
C20 C19 C24 C23 -0.3(4) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C9 N3 C4 C5 -169.3(3) . . . . ?
C9 N3 C4 C3 9.5(3) . . . . ?
C39 C38 C37 C42 0.3(3) . . . . ?
C39 C38 C37 B1 -171.8(2) . . . . ?
C6 N2 C3 C4 161.3(2) . . . . ?
C6 N2 C3 C2 -13.4(4) . . . . ?
C6 N2 C8 C9 164.0(2) . . . . ?
C14 C13 C2 C1 119.0(3) . . . . ?
C14 C13 C2 C3 -51.3(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C7 N3 C4 C5 -15.1(4) . . . . ?
C7 N3 C4 C3 163.7(2) . . . . ?
C7 N3 C9 C8 160.7(2) . . . . ?
C18 C13 C2 C1 -59.6(4) . . . . ?
C18 C13 C2 C3 130.1(3) . . . . ?
C18 C13 C14 C15 1.2(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C8 N2 C3 C4 1.9(3) . . . . ?
C8 N2 C3 C2 -172.8(3) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C10 N1 C1 C5 -10.2(4) . . . . ?
C10 N1 C1 C2 169.0(2) . . . . ?
B1 C31 C32 F11 5.3(3) . . . . ?
B1 C31 C32 C33 -173.9(2) . . . . ?
B1 C31 C36 F15 -5.1(4) . . . . ?
B1 C31 C36 C35 174.5(2) . . . . ?
B1 C37 C42 F6 -5.5(3) . . . . ?
B1 C37 C42 C41 174.3(2) . . . . ?
B1 C25 C26 F1 5.6(4) . . . . ?
B1 C25 C26 C27 -174.6(2) . . . . ?

_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 1.451
_oxdiff_exptl_absorpt_empirical_full_min 0.641
