# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_as_md_py_is
_database_code_depnum_ccdc_archive 'CCDC 1957037'
loop_
_audit_author_name
_audit_author_address
'Mainak Das'
;NISER
India
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        'core-modified isosmaragdyrin'
_chemical_formula_moiety         'C52 H38 F5 N3'
_chemical_formula_sum            'C52 H38 F5 N3'
_chemical_formula_weight         799.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F'
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'
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'

_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                   12.1765(4)
_cell_length_b                   13.0482(6)
_cell_length_c                   15.2310(5)
_cell_angle_alpha                111.513(4)
_cell_angle_beta                 112.548(4)
_cell_angle_gamma                93.946(3)
_cell_volume                     2016.53(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5958
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.1640
_cell_measurement_theta_min      3.7520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.729
_exptl_crystal_size_mid          0.452
_exptl_crystal_size_min          0.192
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2074
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28909
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.224
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00   1.00   0.50   14.00    --    0.00 -35.00 -57.00  132
  2  ω     -1.00  66.00   0.50   14.00    --    0.00  35.00  99.00  134
  3  ω     37.00 103.00   0.50   14.00    --  102.08 -35.00 -57.00  132
  4  ω    101.00 168.00   0.50   14.00    --  102.08  35.00  99.00  134
  5  ω    -22.00  62.00   0.50   14.00    --    0.00  77.00   0.00  168
  6  ω    -10.00  61.00   0.50   14.00    --    0.00  57.00-150.00  142
  7  ω    -10.00  61.00   0.50   14.00    --    0.00  57.00-180.00  142
  8  ω    -65.00   1.00   0.50   14.00    --    0.00 -37.00 -90.00  132
  9  ω    100.00 165.00   0.50   14.00    --  102.08  45.00  60.00  130
 10  ω     40.00 124.00   0.50   14.00    --  102.08 -77.00 150.00  168
 11  ω     39.00 118.00   0.50   14.00    --  102.08-125.00   0.00  158
 12  ω     39.00 105.00   0.50   14.00    --  102.08 -45.00-120.00  132
 13  ω    101.00 169.00   0.50   14.00    --  102.08  30.00 150.00  136
 14  ω     40.00 124.00   0.50   14.00    --  102.08 -77.00 -60.00  168
 15  ω     39.00 118.00   0.50   14.00    --  102.08-125.00 -60.00  158
 16  ω     39.00 105.00   0.50   14.00    --  102.08 -45.00  90.00  132
 17  ω     34.00 109.00   0.50   14.00    --  102.08 -94.00-180.00  150
 18  ω     36.00 103.00   0.50   14.00    --  102.08 -30.00-180.00  134
 19  ω     34.00 109.00   0.50   14.00    --  102.08 -94.00  60.00  150
 20  ω     39.00 118.00   0.50   14.00    --  102.08-125.00-180.00  158
 21  ω     36.00 103.00   0.50   14.00    --  102.08 -30.00 120.00  134
 22  ω    100.00 165.00   0.50   14.00    --  102.08  45.00 -60.00  130
 23  ω     34.00 104.00   0.50   14.00    --  102.08 -15.00 -60.00  140
 24  ω     40.00 114.00   0.50   14.00    --  102.08 -61.00 150.00  148
 25  ω     39.00 118.00   0.50   14.00    --  102.08-125.00  60.00  158
 26  ω     34.00 104.00   0.50   14.00    --  102.08 -15.00   0.00  140
 27  ω     40.00 114.00   0.50   14.00    --  102.08 -61.00  30.00  148
 28  ω     34.00 109.00   0.50   14.00    --  102.08 -94.00 120.00  150
 29  ω    100.00 165.00   0.50   14.00    --  102.08  45.00 -30.00  130
 30  ω     94.00 166.00   0.50   14.00    --  102.08 125.00 -30.00  144
 31  ω    -22.00  62.00   0.50   14.00    --    0.00  77.00  90.00  168
 32  ω     -1.00  67.00   0.50   14.00    --    0.00  19.00 -60.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0420688000
_diffrn_orient_matrix_UB_12      0.1305918000
_diffrn_orient_matrix_UB_13      0.0509601000
_diffrn_orient_matrix_UB_21      0.1321337000
_diffrn_orient_matrix_UB_22      -0.0079585000
_diffrn_orient_matrix_UB_23      0.0187504000
_diffrn_orient_matrix_UB_31      -0.0268922000
_diffrn_orient_matrix_UB_32      -0.0023556000
_diffrn_orient_matrix_UB_33      -0.1082364000
_diffrn_oxdiff_ac3_digest_frames 
;
01c7f9688c89d0431144712f73be883c8504616840e
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0132b94bd5e7e4ce479a15b06786687185d499
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4130
_reflns_number_total             7384
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      0.952
_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)+(0.1447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2602
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N2) = Uanis(N3)
3. Rigid body (RIGU) restrains
 N1, N2, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C28(H28), C13(H13), C27(H27), C8(H8), C19(H19), C3(H3), C20(H20),
 C25(H25), C2(H2), C9(H9), C4(H4), C18(H18), C23(H23), C33(H33), C42(H42),
 C40(H40), C24(H24), C31(H31), N1(H1)
4.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C37(H37A,H37B,H37C), C35(H35A,H35B,H35C), C44(H44A,H44B,
 H44C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C)
;
_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
F1 F 0.7227(2) 0.7386(2) 0.63013(19) 0.0448(7) Uani 1 1 d . . . . .
F5 F 0.3875(2) 0.8146(2) 0.39750(18) 0.0447(7) Uani 1 1 d . . . . .
F2 F 0.8781(2) 0.8917(2) 0.6260(2) 0.0520(8) Uani 1 1 d . . . . .
F3 F 0.7900(2) 1.0009(2) 0.5030(2) 0.0582(9) Uani 1 1 d . . . . .
F4 F 0.5441(3) 0.9567(2) 0.3856(2) 0.0582(9) Uani 1 1 d . . . . .
N2 N 0.4769(3) 0.6576(3) 0.6771(2) 0.0326(5) Uani 1 1 d . U . . .
N3 N 0.1927(3) 0.3513(3) 0.6237(2) 0.0326(5) Uani 1 1 d . U . . .
C7 C 0.5243(3) 0.7296(3) 0.7857(3) 0.0308(10) Uani 1 1 d . . . . .
C14 C 0.2529(3) 0.4909(3) 0.2637(3) 0.0306(10) Uani 1 1 d . . . . .
H14 H 0.220884 0.455292 0.189248 0.037 Uiso 1 1 calc R . . . .
C28 C 0.0730(4) 0.3676(3) 0.4297(3) 0.0324(10) Uani 1 1 d . . . . .
H28 H 0.159200 0.376161 0.457319 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0742(3) 0.4111(4) 0.2822(3) 0.0330(10) Uani 1 1 d . . . . .
C15 C 0.1927(3) 0.4709(3) 0.3237(3) 0.0303(10) Uani 1 1 d . . . . .
C47 C 0.5490(4) 0.7662(4) 0.5105(3) 0.0341(11) Uani 1 1 d . . . . .
C13 C 0.3604(3) 0.5669(4) 0.3290(3) 0.0330(10) Uani 1 1 d . . . . .
H13 H 0.416987 0.593702 0.308702 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4894(3) 0.7239(3) 0.6330(3) 0.0289(9) Uani 1 1 d . . . . .
C22 C 0.0740(4) 0.2978(4) 0.5614(3) 0.0344(11) Uani 1 1 d . . . . .
C12 C 0.3765(3) 0.6020(4) 0.4362(3) 0.0324(10) Uani 1 1 d . . . . .
C29 C 0.6075(3) 0.7895(4) 0.9755(3) 0.0315(10) Uani 1 1 d . . . . .
C17 C 0.0136(3) 0.3899(3) 0.3434(3) 0.0325(10) Uani 1 1 d . . . . .
C27 C 0.4128(4) 0.5018(4) 0.7778(3) 0.0339(11) Uani 1 1 d . . . . .
H27 H 0.356912 0.521620 0.726646 0.041 Uiso 1 1 calc R . . . .
C30 C 0.5325(4) 0.8295(4) 1.0245(3) 0.0346(10) Uani 1 1 d . . . . .
C8 C 0.5578(3) 0.8474(4) 0.8028(3) 0.0324(10) Uani 1 1 d . . . . .
H8 H 0.586697 0.913069 0.867538 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5482(3) 0.6984(4) 0.8657(3) 0.0320(10) Uani 1 1 d . . . . .
C5 C 0.5232(3) 0.5809(4) 0.8544(3) 0.0338(11) Uani 1 1 d . . . . .
C48 C 0.6764(4) 0.7892(4) 0.5679(3) 0.0348(11) Uani 1 1 d . . . . .
C32 C 0.7122(4) 0.9616(4) 1.1820(3) 0.0389(11) Uani 1 1 d . . . . .
C26 C 0.2562(4) 0.3239(3) 0.7016(3) 0.0332(10) Uani 1 1 d . . . . .
C21 C 0.0094(3) 0.3327(3) 0.4774(3) 0.0336(10) Uani 1 1 d . . . . .
C38 C -0.0031(3) 0.3652(4) 0.1661(3) 0.0340(10) Uani 1 1 d . . . . .
C19 C -0.1752(4) 0.3529(4) 0.3573(3) 0.0357(11) Uani 1 1 d . . . . .
H19 H -0.260435 0.349423 0.333338 0.043 Uiso 1 1 calc R . . . .
C1 C 0.3822(4) 0.3959(4) 0.7741(3) 0.0344(10) Uani 1 1 d . . . . .
C3 C 0.5807(4) 0.4399(4) 0.9194(3) 0.0370(11) Uani 1 1 d . . . . .
H3 H 0.639694 0.416881 0.965824 0.044 Uiso 1 1 calc R . . . .
C34 C 0.7353(3) 0.8366(4) 1.0297(3) 0.0339(10) Uani 1 1 d . . . . .
C52 C 0.5086(4) 0.8246(4) 0.4501(3) 0.0366(11) Uani 1 1 d . . . . .
C20 C -0.1161(4) 0.3286(4) 0.4405(3) 0.0368(11) Uani 1 1 d . . . . .
H20 H -0.160353 0.308674 0.473809 0.044 Uiso 1 1 calc R . . . .
C11 C 0.4662(3) 0.6890(3) 0.5239(3) 0.0304(10) Uani 1 1 d . . . . .
C25 C 0.2043(4) 0.2386(4) 0.7196(3) 0.0393(11) Uani 1 1 d . . . . .
H25 H 0.251259 0.220141 0.775395 0.047 Uiso 1 1 calc R . . . .
C2 C 0.4690(4) 0.3647(4) 0.8444(3) 0.0382(11) Uani 1 1 d . . . . .
H2 H 0.451297 0.290850 0.840865 0.046 Uiso 1 1 calc R . . . .
C9 C 0.5400(4) 0.8447(4) 0.7100(3) 0.0341(10) Uani 1 1 d . . . . .
H9 H 0.556362 0.907790 0.695900 0.041 Uiso 1 1 calc R . . . .
C49 C 0.7564(4) 0.8692(4) 0.5658(3) 0.0377(11) Uani 1 1 d . . . . .
C4 C 0.6065(4) 0.5481(4) 0.9267(3) 0.0361(11) Uani 1 1 d . . . . .
H4 H 0.681056 0.600861 0.981008 0.043 Uiso 1 1 calc R . . . .
C18 C -0.1140(3) 0.3825(4) 0.3069(3) 0.0335(10) Uani 1 1 d . . . . .
H18 H -0.157171 0.397742 0.248045 0.040 Uiso 1 1 calc R . . . .
C23 C 0.0162(4) 0.2109(4) 0.5744(3) 0.0395(12) Uani 1 1 d . . . . .
H23 H -0.067505 0.172897 0.528806 0.047 Uiso 1 1 calc R . . . .
C33 C 0.7840(4) 0.9230(4) 1.1316(3) 0.0367(11) Uani 1 1 d . . . . .
H33 H 0.869681 0.956310 1.167530 0.044 Uiso 1 1 calc R . . . .
C39 C -0.0410(4) 0.4372(4) 0.1174(3) 0.0391(11) Uani 1 1 d . . . . .
C50 C 0.7124(4) 0.9238(4) 0.5047(3) 0.0401(12) Uani 1 1 d . . . . .
C42 C -0.1130(4) 0.2035(4) -0.0024(3) 0.0441(13) Uani 1 1 d . . . . .
H42 H -0.138995 0.123459 -0.042791 0.053 Uiso 1 1 calc R . . . .
C46 C -0.0031(4) 0.1662(4) 0.1534(3) 0.0451(13) Uani 1 1 d . . . . .
H46A H 0.086075 0.187662 0.195252 0.068 Uiso 1 1 calc GR . . . .
H46B H -0.027952 0.088748 0.098036 0.068 Uiso 1 1 calc GR . . . .
H46C H -0.043144 0.169386 0.198913 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.8186(4) 0.7976(4) 0.9792(3) 0.0439(12) Uani 1 1 d . . . . .
H37A H 0.857197 0.743181 1.003058 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.882072 0.863093 0.999115 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.770698 0.760962 0.902635 0.066 Uiso 1 1 calc GR . . . .
C40 C -0.1117(4) 0.3900(4) 0.0092(3) 0.0438(12) Uani 1 1 d . . . . .
H40 H -0.135190 0.439452 -0.023684 0.053 Uiso 1 1 calc R . . . .
C24 C 0.0818(4) 0.1820(4) 0.6530(3) 0.0440(12) Uani 1 1 d . . . . .
H24 H 0.043979 0.123210 0.662367 0.053 Uiso 1 1 calc R . . . .
C43 C -0.0403(4) 0.2467(4) 0.1045(3) 0.0401(12) Uani 1 1 d . . . . .
C41 C -0.1493(4) 0.2740(5) -0.0527(3) 0.0456(13) Uani 1 1 d . . . . .
C31 C 0.5848(4) 0.9144(4) 1.1260(3) 0.0394(11) Uani 1 1 d . . . . .
H31 H 0.533561 0.941376 1.158746 0.047 Uiso 1 1 calc R . . . .
C51 C 0.5872(4) 0.9030(4) 0.4450(3) 0.0436(13) Uani 1 1 d . . . . .
C35 C 0.3947(4) 0.7845(4) 0.9656(4) 0.0422(12) Uani 1 1 d . . . . .
H35A H 0.361524 0.815559 0.913913 0.063 Uiso 1 1 calc GR . . . .
H35B H 0.358788 0.807406 1.015394 0.063 Uiso 1 1 calc GR . . . .
H35C H 0.374471 0.701444 0.929495 0.063 Uiso 1 1 calc GR . . . .
C44 C -0.0140(4) 0.5640(4) 0.1795(4) 0.0485(13) Uani 1 1 d . . . . .
H44A H -0.044408 0.579889 0.232884 0.073 Uiso 1 1 calc GR . . . .
H44B H -0.054705 0.598245 0.131987 0.073 Uiso 1 1 calc GR . . . .
H44C H 0.074758 0.596331 0.213845 0.073 Uiso 1 1 calc GR . . . .
C36 C 0.7669(5) 1.0526(4) 1.2922(4) 0.0575(15) Uani 1 1 d . . . . .
H36A H 0.789168 1.017646 1.341699 0.086 Uiso 1 1 calc GR . . . .
H36B H 0.707034 1.096521 1.301904 0.086 Uiso 1 1 calc GR . . . .
H36C H 0.840401 1.103014 1.305267 0.086 Uiso 1 1 calc GR . . . .
C45 C -0.2303(4) 0.2249(5) -0.1704(4) 0.0613(16) Uani 1 1 d . . . . .
H45A H -0.179817 0.203465 -0.208001 0.092 Uiso 1 1 calc GR . . . .
H45B H -0.270872 0.281892 -0.187522 0.092 Uiso 1 1 calc GR . . . .
H45C H -0.292283 0.157607 -0.191401 0.092 Uiso 1 1 calc GR . . . .
N1 N 0.2773(3) 0.5344(3) 0.4287(2) 0.0326(5) Uani 1 1 d . U . . .
H1 H 0.268693 0.531956 0.482731 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C48 1.324(5) . ?
F5 C52 1.351(5) . ?
F2 C49 1.351(5) . ?
F3 C50 1.346(4) . ?
F4 C51 1.318(5) . ?
N2 C7 1.415(5) . ?
N2 C10 1.308(5) . ?
N3 C22 1.341(5) . ?
N3 C26 1.334(5) . ?
C7 C8 1.461(5) . ?
C7 C6 1.358(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.451(5) . ?
C14 C13 1.337(5) . ?
C28 H28 0.9500 . ?
C28 C17 1.384(6) . ?
C28 C21 1.400(5) . ?
C16 C15 1.368(5) . ?
C16 C17 1.475(5) . ?
C16 C38 1.497(5) . ?
C15 N1 1.398(5) . ?
C47 C48 1.402(6) . ?
C47 C52 1.373(6) . ?
C47 C11 1.498(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.452(5) . ?
C10 C11 1.455(5) . ?
C10 C9 1.482(6) . ?
C22 C21 1.473(6) . ?
C22 C23 1.407(5) . ?
C12 C11 1.365(5) . ?
C12 N1 1.386(4) . ?
C29 C30 1.403(6) . ?
C29 C6 1.492(5) . ?
C29 C34 1.411(5) . ?
C17 C18 1.418(6) . ?
C27 H27 0.9500 . ?
C27 C5 1.399(5) . ?
C27 C1 1.381(6) . ?
C30 C31 1.384(6) . ?
C30 C35 1.513(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.333(5) . ?
C6 C5 1.475(6) . ?
C5 C4 1.404(6) . ?
C48 C49 1.395(5) . ?
C32 C33 1.378(6) . ?
C32 C31 1.407(6) . ?
C32 C36 1.498(6) . ?
C26 C1 1.483(5) . ?
C26 C25 1.405(5) . ?
C21 C20 1.401(6) . ?
C38 C39 1.398(6) . ?
C38 C43 1.412(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.360(6) . ?
C19 C18 1.384(5) . ?
C1 C2 1.392(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(5) . ?
C3 C4 1.379(6) . ?
C34 C33 1.397(6) . ?
C34 C37 1.502(6) . ?
C52 C51 1.396(5) . ?
C20 H20 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.393(6) . ?
C2 H2 0.9500 . ?
C9 H9 0.9500 . ?
C49 C50 1.348(6) . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.362(6) . ?
C33 H33 0.9500 . ?
C39 C40 1.389(6) . ?
C39 C44 1.510(7) . ?
C50 C51 1.387(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C42 C41 1.394(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C43 1.498(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.384(7) . ?
C24 H24 0.9500 . ?
C41 C45 1.520(6) . ?
C31 H31 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N1 H1 0.8800 . ?

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
C10 N2 C7 105.5(3) . . ?
C26 N3 C22 119.3(3) . . ?
N2 C7 C8 109.4(3) . . ?
C6 C7 N2 127.5(4) . . ?
C6 C7 C8 122.8(4) . . ?
C15 C14 H14 125.2 . . ?
C13 C14 H14 125.2 . . ?
C13 C14 C15 109.6(3) . . ?
C17 C28 H28 119.1 . . ?
C17 C28 C21 121.8(4) . . ?
C21 C28 H28 119.1 . . ?
C15 C16 C17 125.2(4) . . ?
C15 C16 C38 118.6(3) . . ?
C17 C16 C38 116.2(3) . . ?
C16 C15 C14 125.3(3) . . ?
C16 C15 N1 129.7(4) . . ?
N1 C15 C14 104.7(3) . . ?
C48 C47 C11 119.7(4) . . ?
C52 C47 C48 115.9(3) . . ?
C52 C47 C11 124.2(4) . . ?
C14 C13 H13 125.6 . . ?
C14 C13 C12 108.8(3) . . ?
C12 C13 H13 125.6 . . ?
N2 C10 C11 126.9(4) . . ?
N2 C10 C9 111.9(3) . . ?
C11 C10 C9 121.1(3) . . ?
N3 C22 C21 116.4(3) . . ?
N3 C22 C23 121.4(4) . . ?
C23 C22 C21 122.2(3) . . ?
C11 C12 C13 126.3(3) . . ?
C11 C12 N1 128.1(3) . . ?
N1 C12 C13 105.4(3) . . ?
C30 C29 C6 118.2(3) . . ?
C30 C29 C34 119.8(4) . . ?
C34 C29 C6 121.9(4) . . ?
C28 C17 C16 123.2(4) . . ?
C28 C17 C18 118.2(3) . . ?
C18 C17 C16 118.4(4) . . ?
C5 C27 H27 118.9 . . ?
C1 C27 H27 118.9 . . ?
C1 C27 C5 122.2(4) . . ?
C29 C30 C35 120.6(4) . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 C35 119.8(4) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 C7 106.6(4) . . ?
C9 C8 H8 126.7 . . ?
C7 C6 C29 118.1(4) . . ?
C7 C6 C5 125.7(4) . . ?
C5 C6 C29 116.2(3) . . ?
C27 C5 C6 121.7(4) . . ?
C27 C5 C4 117.9(4) . . ?
C4 C5 C6 120.2(3) . . ?
F1 C48 C47 119.7(3) . . ?
F1 C48 C49 118.6(4) . . ?
C49 C48 C47 121.6(4) . . ?
C33 C32 C31 117.9(4) . . ?
C33 C32 C36 121.4(4) . . ?
C31 C32 C36 120.7(4) . . ?
N3 C26 C1 115.7(3) . . ?
N3 C26 C25 122.4(4) . . ?
C25 C26 C1 121.6(4) . . ?
C28 C21 C22 119.8(4) . . ?
C28 C21 C20 118.2(4) . . ?
C20 C21 C22 122.0(3) . . ?
C39 C38 C16 121.4(4) . . ?
C39 C38 C43 119.1(4) . . ?
C43 C38 C16 119.5(4) . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C27 C1 C26 119.0(4) . . ?
C27 C1 C2 118.2(4) . . ?
C2 C1 C26 122.6(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(4) . . ?
C29 C34 C37 121.5(4) . . ?
C33 C34 C29 118.7(4) . . ?
C33 C34 C37 119.9(3) . . ?
F5 C52 C47 120.6(3) . . ?
F5 C52 C51 115.9(4) . . ?
C47 C52 C51 123.4(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C10 C11 C47 112.9(3) . . ?
C12 C11 C47 118.7(3) . . ?
C12 C11 C10 128.3(3) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 C26 117.8(4) . . ?
C24 C25 H25 121.1 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.6 . . ?
C10 C9 H9 126.8 . . ?
C8 C9 C10 106.4(4) . . ?
C8 C9 H9 126.8 . . ?
F2 C49 C48 119.4(4) . . ?
C50 C49 F2 120.4(3) . . ?
C50 C49 C48 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C32 C33 C34 122.4(4) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C38 C39 C44 122.0(4) . . ?
C40 C39 C38 119.0(4) . . ?
C40 C39 C44 118.9(4) . . ?
F3 C50 C49 120.0(4) . . ?
F3 C50 C51 119.5(4) . . ?
C49 C50 C51 120.5(3) . . ?
C43 C42 H42 119.1 . . ?
C43 C42 C41 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C40 H40 118.6 . . ?
C41 C40 C39 122.8(5) . . ?
C41 C40 H40 118.6 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C38 C43 C46 121.0(4) . . ?
C42 C43 C38 119.9(5) . . ?
C42 C43 C46 119.1(4) . . ?
C42 C41 C45 121.0(5) . . ?
C40 C41 C42 117.4(4) . . ?
C40 C41 C45 121.6(5) . . ?
C30 C31 C32 121.6(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
F4 C51 C52 121.2(4) . . ?
F4 C51 C50 120.5(3) . . ?
C50 C51 C52 118.3(4) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C15 N1 H1 124.6 . . ?
C12 N1 C15 110.9(3) . . ?
C12 N1 H1 124.6 . . ?

_olex2_submission_original_sample_id ISM
_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 6.673
_oxdiff_exptl_absorpt_empirical_full_min 0.263
####################################################################### 
# 
# 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_as-py-ism-pt
_database_code_depnum_ccdc_archive 'CCDC 1957046'
loop_
_audit_author_name
_audit_author_address
'Mainak Das'
;NISER
India
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_as-py-ism-pt        
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       2.29 eA-3
RESPONSE: The residual density is around the heavy metal atom (Pt) which might be caused by the improper absorption correction or the highly polarized electron densities.
;
# Added during the CSD deposition process: Tuesday 01 October 2019 05:14 PM
# end Validation Reply Form

_audit_creation_date             2019-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Py-ism-Pt
_chemical_formula_moiety         '8(C52 H37 Cl F5 N3 Pt)'
_chemical_formula_sum            'C400 H344 Cl F72 N80 Pt8'
_chemical_formula_weight         9235.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C400 H344 F72 N80 Pt8 Cl1 '
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.6392(15)
_cell_length_b                   8.7956(4)
_cell_length_c                   37.084(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.548(5)
_cell_angle_gamma                90
_cell_volume                     10300.1(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    299.2(4)
_cell_measurement_theta_max      72.9830
_cell_measurement_theta_min      3.7860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4593
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.212
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            39416
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         3.565
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -10.00   0.50   20.00    --    0.00 139.00  21.00   96
  2  ω    -53.00  -6.00   0.50   20.00    --    0.00 130.00-152.00   94
  3  ω     40.00 121.00   0.50   20.00    --  102.08-130.00 135.00  162
  4  ω     80.00 105.00   0.50   20.00    --  102.08  77.00 -60.00   50
  5  ω     92.00 164.00   0.50   20.00    --  102.08 130.00-152.00  144
  6  ω     86.00 163.00   0.50   20.00    --  102.08 139.00  21.00  154
  7  ω     -1.00  65.00   0.50   20.00    --    0.00  37.00  30.00  132
  8  ω     -1.00  67.00   0.50   20.00    --    0.00  19.00-150.00  136
  9  ω     -1.00  65.00   0.50   20.00    --    0.00  37.00 -30.00  132
 10  ω     36.00 103.00   0.50   20.00    --  102.08 -30.00   0.00  134
 11  ω     36.00 103.00   0.50   20.00    --  102.08 -30.00  60.00  134
 12  ω     34.00 104.00   0.50   20.00    --  102.08 -15.00 -60.00  140
 13  ω     80.00 162.00   0.50   20.00    --  102.08  77.00 -60.00  164
 14  ω    136.00 162.00   0.50   20.00    --  102.08  77.00 -60.00   52
 15  ω     41.00 114.00   0.50   20.00    --  102.08 -61.00 120.00  146
 16  ω     43.00 108.00   0.50   20.00    --  102.08 -61.00 -90.00  130
 17  ω    104.00 130.00   0.50   20.00    --  102.08  15.00 -30.00   52
 18  ω    142.00 168.00   0.50   20.00    --  102.08  15.00 -30.00   52
 19  ω     47.00 105.00   0.50   20.00    --  102.08 -45.00 -90.00  116
 20  ω     91.00 146.00   0.50   20.00    --  102.08  61.00 120.00  110
 21  ω     40.00 105.00   0.50   20.00    --  102.08 -45.00   0.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0060739000
_diffrn_orient_matrix_UB_12      -0.0221794000
_diffrn_orient_matrix_UB_13      -0.0411962000
_diffrn_orient_matrix_UB_21      -0.0314692000
_diffrn_orient_matrix_UB_22      -0.1302459000
_diffrn_orient_matrix_UB_23      0.0057058000
_diffrn_orient_matrix_UB_31      -0.0368376000
_diffrn_orient_matrix_UB_32      0.1148133000
_diffrn_orient_matrix_UB_33      -0.0015023000
_diffrn_oxdiff_ac3_digest_frames 
;
013085c9cd18619bfad3b8ad8e28dbbdba0002520a8
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01a1dff715459eb1e63657cee42954f106c416
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5832
_reflns_number_total             9420
_reflns_odcompleteness_completeness 99.75
_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.
 
 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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.556
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0907
_refine_ls_restrained_S_all      0.994
_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)+(0.1740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C13(H13), C14(H14), C20(H20), C4(H4), C42(H42), C31(H31),
 C9(H9), C28(H28), C23(H23), C40(H40), C18(H18), C33(H33), C3(H3), C2(H2),
 C19(H19), C25(H25), C24(H24)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C44(H44A,H44B,
 H44C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C)
;
_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
Pt1 Pt 0.34903(2) -0.07115(5) 0.39832(2) 0.0642(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40599(10) -0.1505(4) 0.36217(9) 0.0799(8) Uani 1 1 d . . . . .
F1 F 0.4236(3) 0.4416(9) 0.4607(2) 0.093(2) Uani 1 1 d . . . . .
F5 F 0.5154(2) 0.2959(10) 0.3716(2) 0.101(2) Uani 1 1 d . . . . .
F4 F 0.5685(2) 0.5216(11) 0.3937(3) 0.107(3) Uani 1 1 d . . . . .
N2 N 0.3928(3) 0.0411(9) 0.4313(2) 0.058(2) Uani 1 1 d . . . . .
F2 F 0.4770(3) 0.6689(11) 0.4815(2) 0.122(3) Uani 1 1 d . . . . .
N3 N 0.2981(3) -0.1707(10) 0.3686(3) 0.069(2) Uani 1 1 d . . . . .
N1 N 0.3956(3) 0.1941(11) 0.3441(2) 0.069(2) Uani 1 1 d . . . . .
H1 H 0.389927 0.099699 0.347413 0.082 Uiso 1 1 calc R . . . .
F3 F 0.5487(3) 0.7079(12) 0.4484(3) 0.130(3) Uani 1 1 d . . . . .
C7 C 0.3923(3) 0.0026(13) 0.4690(3) 0.062(3) Uani 1 1 d . . . . .
C47 C 0.4672(4) 0.3595(14) 0.4149(3) 0.063(3) Uani 1 1 d . . . . .
C29 C 0.3644(4) -0.0344(13) 0.5278(3) 0.066(3) Uani 1 1 d . . . . .
C6 C 0.3583(4) -0.0231(14) 0.4877(3) 0.063(3) Uani 1 1 d . . . . .
C48 C 0.4585(4) 0.4591(15) 0.4431(3) 0.069(3) Uani 1 1 d . . . . .
C27 C 0.3066(4) -0.0687(13) 0.4348(5) 0.082(4) Uani 1 1 d . . . . .
C8 C 0.4344(4) 0.0421(14) 0.4841(3) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.445301 0.018641 0.507307 0.080 Uiso 1 1 calc R . . . .
C26 C 0.2639(4) -0.1968(15) 0.3880(4) 0.084(4) Uani 1 1 d . . . . .
C13 C 0.4180(4) 0.4332(13) 0.3526(3) 0.072(3) Uani 1 1 d . . . . .
H13 H 0.430207 0.518924 0.363627 0.086 Uiso 1 1 calc R . . . .
C5 C 0.3153(4) -0.0445(12) 0.4723(3) 0.062(3) Uani 1 1 d . . . . .
C14 C 0.3982(4) 0.4291(13) 0.3193(3) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.394930 0.511542 0.303628 0.081 Uiso 1 1 calc R . . . .
C10 C 0.4266(3) 0.1229(13) 0.4268(2) 0.055(2) Uani 1 1 d . . . . .
C11 C 0.4360(3) 0.2431(13) 0.4016(3) 0.060(3) Uani 1 1 d . . . . .
C22 C 0.2968(4) -0.2284(13) 0.3341(4) 0.077(3) Uani 1 1 d . . . . .
C21 C 0.3239(4) -0.1671(14) 0.3067(4) 0.076(3) Uani 1 1 d . . . . .
C30 C 0.3748(4) -0.1773(16) 0.5441(3) 0.076(3) Uani 1 1 d . . . . .
C43 C 0.3147(4) 0.3614(16) 0.2383(3) 0.079(3) Uani 1 1 d . . . . .
C15 C 0.3831(4) 0.2778(13) 0.3117(3) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.3361(5) -0.2553(16) 0.2777(5) 0.097(5) Uani 1 1 d . . . . .
H20 H 0.329759 -0.358552 0.277003 0.117 Uiso 1 1 calc R . . . .
C1 C 0.2675(4) -0.1292(17) 0.4241(4) 0.081(4) Uani 1 1 d . . . . .
C38 C 0.3586(5) 0.3138(15) 0.2488(3) 0.081(4) Uani 1 1 d . . . . .
C49 C 0.4856(5) 0.5771(16) 0.4536(4) 0.087(4) Uani 1 1 d . . . . .
C39 C 0.3906(4) 0.3600(16) 0.2274(3) 0.077(3) Uani 1 1 d . . . . .
C4 C 0.2812(4) -0.0474(15) 0.4943(4) 0.079(3) Uani 1 1 d . . . . .
H4 H 0.286299 -0.025442 0.518670 0.095 Uiso 1 1 calc R . . . .
C12 C 0.4172(4) 0.2820(13) 0.3686(3) 0.064(3) Uani 1 1 d . . . . .
C42 C 0.3089(5) 0.4484(14) 0.2074(4) 0.082(4) Uani 1 1 d . . . . .
H42 H 0.281624 0.480837 0.200368 0.099 Uiso 1 1 calc R . . . .
C31 C 0.3803(4) -0.1854(16) 0.5808(4) 0.085(4) Uani 1 1 d . . . . .
H31 H 0.386243 -0.280000 0.591117 0.102 Uiso 1 1 calc R . . . .
C34 C 0.3606(4) 0.0941(14) 0.5497(4) 0.071(3) Uani 1 1 d . . . . .
C52 C 0.5049(4) 0.3843(15) 0.3998(3) 0.071(3) Uani 1 1 d . . . . .
C9 C 0.4539(4) 0.1137(16) 0.4605(3) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.481098 0.153874 0.463854 0.085 Uiso 1 1 calc R . . . .
C46 C 0.2799(5) 0.3163(16) 0.2612(4) 0.087(4) Uani 1 1 d . . . . .
H46A H 0.278490 0.207455 0.262515 0.131 Uiso 1 1 calc GR . . . .
H46B H 0.253523 0.355292 0.250924 0.131 Uiso 1 1 calc GR . . . .
H46C H 0.285285 0.357127 0.285086 0.131 Uiso 1 1 calc GR . . . .
C51 C 0.5323(4) 0.5031(16) 0.4097(4) 0.076(3) Uani 1 1 d . . . . .
C16 C 0.3655(4) 0.2203(14) 0.2813(3) 0.068(3) Uani 1 1 d . . . . .
C28 C 0.3336(4) -0.0155(14) 0.3071(3) 0.072(3) Uani 1 1 d . . . . .
H28 H 0.326178 0.043432 0.326515 0.087 Uiso 1 1 calc R . . . .
C50 C 0.5226(5) 0.5974(15) 0.4375(4) 0.085(4) Uani 1 1 d . . . . .
C23 C 0.2651(5) -0.3336(19) 0.3231(4) 0.098(4) Uani 1 1 d . . . . .
H23 H 0.266320 -0.382500 0.300914 0.117 Uiso 1 1 calc R . . . .
C40 C 0.3795(7) 0.4472(16) 0.1961(4) 0.099(5) Uani 1 1 d . . . . .
H40 H 0.400909 0.476401 0.181442 0.118 Uiso 1 1 calc R . . . .
C18 C 0.3653(5) -0.0334(17) 0.2499(4) 0.091(4) Uani 1 1 d . . . . .
H18 H 0.377847 0.012081 0.230628 0.109 Uiso 1 1 calc R . . . .
C35 C 0.3801(4) -0.3178(14) 0.5219(4) 0.082(4) Uani 1 1 d . . . . .
H35A H 0.363446 -0.308816 0.499446 0.123 Uiso 1 1 calc GR . . . .
H35B H 0.370989 -0.404940 0.534859 0.123 Uiso 1 1 calc GR . . . .
H35C H 0.409434 -0.329425 0.517026 0.123 Uiso 1 1 calc GR . . . .
C33 C 0.3663(5) 0.0777(18) 0.5865(4) 0.092(5) Uani 1 1 d . . . . .
H33 H 0.362508 0.162466 0.600986 0.111 Uiso 1 1 calc R . . . .
C3 C 0.2406(4) -0.0809(17) 0.4819(5) 0.096(5) Uani 1 1 d . . . . .
H3 H 0.218267 -0.072691 0.497032 0.115 Uiso 1 1 calc R . . . .
C41 C 0.3408(7) 0.4886(18) 0.1868(4) 0.093(4) Uani 1 1 d . . . . .
C32 C 0.3776(5) -0.063(2) 0.6037(4) 0.087(4) Uani 1 1 d . . . . .
C17 C 0.3543(4) 0.0539(14) 0.2790(3) 0.074(3) Uani 1 1 d . . . . .
C2 C 0.2337(4) -0.1272(18) 0.4466(5) 0.091(4) Uani 1 1 d . . . . .
H2 H 0.206777 -0.156773 0.437810 0.109 Uiso 1 1 calc R . . . .
C19 C 0.3577(7) -0.189(2) 0.2496(5) 0.122(6) Uani 1 1 d . . . . .
H19 H 0.366856 -0.249465 0.231008 0.147 Uiso 1 1 calc R . . . .
C25 C 0.2312(4) -0.297(2) 0.3763(5) 0.105(5) Uani 1 1 d . . . . .
H25 H 0.208667 -0.314446 0.390705 0.125 Uiso 1 1 calc R . . . .
C24 C 0.2325(6) -0.365(2) 0.3445(6) 0.118(6) Uani 1 1 d . . . . .
H24 H 0.211512 -0.433784 0.336828 0.142 Uiso 1 1 calc R . . . .
C37 C 0.3507(5) 0.2477(15) 0.5334(4) 0.097(4) Uani 1 1 d . . . . .
H37A H 0.376501 0.296668 0.527537 0.145 Uiso 1 1 calc GR . . . .
H37B H 0.336568 0.308966 0.550373 0.145 Uiso 1 1 calc GR . . . .
H37C H 0.332622 0.235440 0.511803 0.145 Uiso 1 1 calc GR . . . .
C44 C 0.4360(5) 0.314(3) 0.2373(5) 0.122(6) Uani 1 1 d . . . . .
H44A H 0.447515 0.377622 0.256443 0.184 Uiso 1 1 calc GR . . . .
H44B H 0.452506 0.324901 0.216549 0.184 Uiso 1 1 calc GR . . . .
H44C H 0.436736 0.209731 0.245052 0.184 Uiso 1 1 calc GR . . . .
C36 C 0.3834(7) -0.072(2) 0.6442(4) 0.129(7) Uani 1 1 d . . . . .
H36A H 0.370630 -0.163526 0.652402 0.193 Uiso 1 1 calc GR . . . .
H36B H 0.370071 0.014426 0.654699 0.193 Uiso 1 1 calc GR . . . .
H36C H 0.413027 -0.071804 0.651423 0.193 Uiso 1 1 calc GR . . . .
C45 C 0.3313(9) 0.588(2) 0.1533(4) 0.152(9) Uani 1 1 d . . . . .
H45A H 0.326781 0.523890 0.132436 0.228 Uiso 1 1 calc GR . . . .
H45B H 0.354891 0.654042 0.150081 0.228 Uiso 1 1 calc GR . . . .
H45C H 0.306410 0.647220 0.156470 0.228 Uiso 1 1 calc GR . . . .


_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
Pt1 Cl1 2.415(3) . ?
Pt1 N2 2.045(9) . ?
Pt1 N3 2.086(9) . ?
Pt1 C27 1.965(15) . ?
F1 C48 1.326(13) . ?
F5 C52 1.359(13) . ?
F4 C51 1.334(13) . ?
N2 C7 1.437(14) . ?
N2 C10 1.307(13) . ?
F2 C49 1.354(15) . ?
N3 C26 1.356(16) . ?
N3 C22 1.376(16) . ?
N1 H1 0.8600 . ?
N1 C15 1.443(14) . ?
N1 C12 1.345(14) . ?
F3 C50 1.321(14) . ?
C7 C6 1.336(15) . ?
C7 C8 1.455(15) . ?
C47 C48 1.403(16) . ?
C47 C11 1.486(15) . ?
C47 C52 1.365(15) . ?
C29 C6 1.492(16) . ?
C29 C30 1.424(17) . ?
C29 C34 1.400(16) . ?
C6 C5 1.455(16) . ?
C48 C49 1.388(18) . ?
C27 C5 1.414(19) . ?
C27 C1 1.382(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.269(16) . ?
C26 C1 1.46(2) . ?
C26 C25 1.407(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(16) . ?
C13 C12 1.456(16) . ?
C5 C4 1.393(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.436(15) . ?
C10 C11 1.455(14) . ?
C10 C9 1.477(15) . ?
C11 C12 1.372(15) . ?
C22 C21 1.472(19) . ?
C22 C23 1.407(19) . ?
C21 C20 1.398(19) . ?
C21 C28 1.368(17) . ?
C30 C31 1.364(18) . ?
C30 C35 1.501(18) . ?
C43 C38 1.48(2) . ?
C43 C42 1.381(18) . ?
C43 C46 1.487(18) . ?
C15 C16 1.328(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.41(2) . ?
C1 C2 1.398(19) . ?
C38 C39 1.389(18) . ?
C38 C16 1.464(17) . ?
C49 C50 1.36(2) . ?
C39 C40 1.42(2) . ?
C39 C44 1.51(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.37(2) . ?
C42 H42 0.9300 . ?
C42 C41 1.35(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.38(2) . ?
C34 C33 1.37(2) . ?
C34 C37 1.506(18) . ?
C52 C51 1.393(18) . ?
C9 H9 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C51 C50 1.372(19) . ?
C16 C17 1.506(16) . ?
C28 H28 0.9300 . ?
C28 C17 1.406(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.37(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.30(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(17) . ?
C18 C19 1.39(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.42(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.38(2) . ?
C41 C45 1.53(2) . ?
C32 C36 1.51(2) . ?
C2 H2 0.9300 . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.33(2) . ?
C24 H24 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
N2 Pt1 Cl1 88.3(2) . . ?
N2 Pt1 N3 172.1(4) . . ?
N3 Pt1 Cl1 99.4(3) . . ?
C27 Pt1 Cl1 162.0(4) . . ?
C27 Pt1 N2 92.8(5) . . ?
C27 Pt1 N3 80.3(5) . . ?
C7 N2 Pt1 114.9(6) . . ?
C10 N2 Pt1 135.9(7) . . ?
C10 N2 C7 108.1(9) . . ?
C26 N3 Pt1 113.9(9) . . ?
C26 N3 C22 116.9(10) . . ?
C22 N3 Pt1 128.6(8) . . ?
C15 N1 H1 124.2 . . ?
C12 N1 H1 124.2 . . ?
C12 N1 C15 111.7(10) . . ?
N2 C7 C8 104.7(9) . . ?
C6 C7 N2 127.0(10) . . ?
C6 C7 C8 126.0(11) . . ?
C48 C47 C11 121.3(10) . . ?
C52 C47 C48 115.0(10) . . ?
C52 C47 C11 123.5(10) . . ?
C30 C29 C6 119.6(10) . . ?
C34 C29 C6 120.9(11) . . ?
C34 C29 C30 119.5(12) . . ?
C7 C6 C29 118.2(11) . . ?
C7 C6 C5 125.5(10) . . ?
C5 C6 C29 116.3(9) . . ?
F1 C48 C47 120.2(10) . . ?
F1 C48 C49 117.8(11) . . ?
C49 C48 C47 122.0(11) . . ?
C5 C27 Pt1 125.3(9) . . ?
C1 C27 Pt1 115.8(12) . . ?
C1 C27 C5 117.2(13) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 C7 109.0(11) . . ?
C9 C8 H8 125.5 . . ?
N3 C26 C1 113.4(10) . . ?
N3 C26 C25 122.5(15) . . ?
C25 C26 C1 123.5(14) . . ?
C14 C13 H13 125.4 . . ?
C14 C13 C12 109.2(10) . . ?
C12 C13 H13 125.4 . . ?
C27 C5 C6 121.8(10) . . ?
C4 C5 C6 120.8(11) . . ?
C4 C5 C27 117.4(11) . . ?
C13 C14 H14 125.3 . . ?
C13 C14 C15 109.4(10) . . ?
C15 C14 H14 125.3 . . ?
N2 C10 C11 133.1(9) . . ?
N2 C10 C9 107.7(9) . . ?
C11 C10 C9 116.8(9) . . ?
C10 C11 C47 116.5(9) . . ?
C12 C11 C47 111.5(9) . . ?
C12 C11 C10 131.3(10) . . ?
N3 C22 C21 121.5(10) . . ?
N3 C22 C23 119.5(13) . . ?
C23 C22 C21 118.4(13) . . ?
C20 C21 C22 121.8(13) . . ?
C28 C21 C22 119.3(12) . . ?
C28 C21 C20 118.5(13) . . ?
C29 C30 C35 121.7(11) . . ?
C31 C30 C29 118.8(13) . . ?
C31 C30 C35 119.6(13) . . ?
C38 C43 C46 119.2(12) . . ?
C42 C43 C38 116.9(13) . . ?
C42 C43 C46 123.9(14) . . ?
C14 C15 N1 103.9(9) . . ?
C16 C15 N1 126.3(11) . . ?
C16 C15 C14 129.5(11) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.7(13) . . ?
C19 C20 H20 119.7 . . ?
C27 C1 C26 115.9(12) . . ?
C27 C1 C2 121.9(15) . . ?
C2 C1 C26 122.1(13) . . ?
C39 C38 C43 118.2(12) . . ?
C39 C38 C16 124.0(13) . . ?
C16 C38 C43 117.9(12) . . ?
F2 C49 C48 120.8(12) . . ?
F2 C49 C50 118.5(13) . . ?
C50 C49 C48 120.6(12) . . ?
C38 C39 C40 118.3(15) . . ?
C38 C39 C44 119.9(13) . . ?
C40 C39 C44 121.8(14) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 C5 123.7(14) . . ?
C3 C4 H4 118.2 . . ?
N1 C12 C13 105.8(10) . . ?
N1 C12 C11 129.2(11) . . ?
C11 C12 C13 124.9(10) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 C43 123.2(15) . . ?
C41 C42 H42 118.4 . . ?
C30 C31 H31 117.8 . . ?
C30 C31 C32 124.3(13) . . ?
C32 C31 H31 117.8 . . ?
C29 C34 C37 120.9(12) . . ?
C33 C34 C29 118.7(12) . . ?
C33 C34 C37 120.3(12) . . ?
F5 C52 C47 119.0(11) . . ?
F5 C52 C51 117.1(10) . . ?
C47 C52 C51 123.8(11) . . ?
C8 C9 C10 109.0(11) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
F4 C51 C52 120.8(12) . . ?
F4 C51 C50 119.9(12) . . ?
C50 C51 C52 119.2(11) . . ?
C15 C16 C38 121.2(11) . . ?
C15 C16 C17 120.3(10) . . ?
C38 C16 C17 118.4(10) . . ?
C21 C28 H28 119.0 . . ?
C21 C28 C17 122.0(12) . . ?
C17 C28 H28 119.0 . . ?
F3 C50 C49 120.1(14) . . ?
F3 C50 C51 120.7(13) . . ?
C49 C50 C51 119.3(12) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(16) . . ?
C24 C23 H23 119.6 . . ?
C39 C40 H40 118.3 . . ?
C41 C40 C39 123.4(16) . . ?
C41 C40 H40 118.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(15) . . ?
C19 C18 H18 120.0 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C33 H33 118.4 . . ?
C34 C33 C32 123.2(13) . . ?
C32 C33 H33 118.4 . . ?
C4 C3 H3 120.9 . . ?
C4 C3 C2 118.1(13) . . ?
C2 C3 H3 120.9 . . ?
C42 C41 C45 119.4(19) . . ?
C40 C41 C42 120.0(14) . . ?
C40 C41 C45 120.5(18) . . ?
C31 C32 C33 115.3(13) . . ?
C31 C32 C36 124.3(15) . . ?
C33 C32 C36 120.2(15) . . ?
C28 C17 C16 119.8(10) . . ?
C18 C17 C16 121.0(13) . . ?
C18 C17 C28 119.2(12) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(12) . . ?
C3 C2 H2 120.3 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.5(14) . . ?
C18 C19 H19 120.3 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.7(16) . . ?
C24 C25 H25 120.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(16) . . ?
C25 C24 H24 120.3 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.270 0.250 365.9 100.2 ?
2 0.000 -0.074 0.750 365.9 100.3 ?
3 0.250 -0.250 0.000 307.0 93.2 ?
4 0.250 0.250 0.500 307.0 93.2 ?
5 0.500 -0.252 0.750 365.9 100.3 ?
6 0.500 0.564 0.250 365.9 100.2 ?
7 0.750 0.750 0.500 307.0 93.2 ?
8 0.750 0.250 0.000 307.0 93.2 ?

_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 2.935
_oxdiff_exptl_absorpt_empirical_full_min 0.291
####################################################################### 
# 
# 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_as-py-ism-rh
_database_code_depnum_ccdc_archive 'CCDC 1957039'
loop_
_audit_author_name
_audit_author_address
'Mainak Das'
;NISER
India
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H38 F5 N3 O2 Rh'
_chemical_formula_sum            'C54 H39 F5 N3 O2 Rh'
_chemical_formula_weight         959.79
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   12.7471(2)
_cell_length_b                   24.2024(4)
_cell_length_c                   35.7587(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11031.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18253
_cell_measurement_temperature    296.87(10)
_cell_measurement_theta_max      75.9730
_cell_measurement_theta_min      3.8350
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    2.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            22736
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         84.760
_diffrn_reflns_theta_min         3.856
_diffrn_ambient_temperature      296.87(10)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00   6.00   0.50    1.00    --    0.00 115.00-137.00  100
  2  ω     36.00 113.00   0.50    4.00    --  102.08-115.00 132.00  154
  3  ω     99.00 168.00   0.50    4.00    --  102.08 115.00-137.00  138
  4  ω     64.00 157.00   0.50    4.00    --  102.08 169.00   6.00  186
  5  ω    -67.00   1.00   0.50    1.00    --    0.00 -19.00 150.00  136
  6  ω    -65.00   1.00   0.50    1.00    --    0.00 -37.00  60.00  132
  7  ω     34.00 104.00   0.50    4.00    --  102.08 -15.00 120.00  140
  8  ω     39.00 105.00   0.50    4.00    --  102.08 -45.00 150.00  132
  9  ω     40.00 114.00   0.50    4.00    --  102.08 -61.00  60.00  148
 10  ω     39.00 105.00   0.50    4.00    --  102.08 -45.00  60.00  132
 11  ω    100.00 165.00   0.50    4.00    --  102.08  45.00  30.00  130
 12  ω     40.00 114.00   0.50    4.00    --  102.08 -61.00 150.00  148
 13  ω     36.00 103.00   0.50    4.00    --  102.08 -30.00  60.00  134
 14  ω    101.00 169.00   0.50    4.00    --  102.08  30.00 -30.00  136
 15  ω     39.00 105.00   0.50    4.00    --  102.08 -45.00 -90.00  132
 16  ω     49.00 140.00   0.50    4.00    --  102.08-169.00 -11.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                9035
_reflns_number_total             11555
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.885
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11555
_refine_ls_number_restraints     582
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.1014
_refine_ls_restrained_S_all      1.108
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2736
_refine_ls_wR_factor_ref         0.2901
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(2)
 0.51(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C48-C47 \\sim C52-C51 \\sim C50-C49
 with sigma of 0.02
4. Rigid bond restraints
 C28, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, O2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Riding coordinates:
 C36(H36A,H36B,H36C)
6.b Ternary CH refined with riding coordinates:
 C39(H39)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C27(H27), C4(H4), C3(H3), C28(H28), C25(H25), C18(H18),
 C33(H33), C20(H20), C23(H23), C24(H24), C19(H19), C2(H2), C9(H9), C31(H31),
 C42(H42), C8(H8), C40(H40)
6.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Rh1 Rh 0.28731(5) -0.29800(3) -0.36148(2) 0.0549(3) Uani 1 1 d . U . . .
F5 F 0.7065(7) -0.2989(5) -0.4162(3) 0.112(3) Uani 1 1 d . U . . .
F1 F 0.4186(8) -0.3007(7) -0.4970(4) 0.135(4) Uani 1 1 d . U . . .
F4 F 0.8373(8) -0.2972(8) -0.4736(5) 0.162(5) Uani 1 1 d . U . . .
F2 F 0.5564(13) -0.3032(11) -0.5550(4) 0.188(8) Uani 1 1 d . U . . .
F3 F 0.7595(11) -0.2957(8) -0.5422(4) 0.151(5) Uani 1 1 d . U . . .
O2 O 0.1153(7) -0.2160(3) -0.3502(5) 0.118(5) Uani 1 1 d . U . . .
O1 O 0.1168(6) -0.3785(4) -0.3446(5) 0.136(6) Uani 1 1 d . U . . .
N2 N 0.3964(6) -0.3617(3) -0.3770(3) 0.0496(18) Uani 1 1 d . U . . .
N1 N 0.3964(6) -0.2365(3) -0.3780(3) 0.055(2) Uani 1 1 d . U . . .
N3 N 0.3396(8) -0.2994(4) -0.2471(3) 0.066(2) Uani 1 1 d . U . . .
C13 C 0.4974(8) -0.1939(3) -0.4238(3) 0.051(2) Uani 1 1 d . U . . .
H13 H 0.541966 -0.190108 -0.444197 0.061 Uiso 1 1 calc R . . . .
C10 C 0.4604(9) -0.3500(5) -0.4046(4) 0.062(3) Uani 1 1 d . U . . .
C11 C 0.4863(8) -0.2989(4) -0.4217(3) 0.059(2) Uani 1 1 d . U . . .
C15 C 0.3878(7) -0.1789(3) -0.3762(3) 0.0472(19) Uani 1 1 d . U . . .
C14 C 0.4543(8) -0.1519(4) -0.4031(3) 0.055(2) Uani 1 1 d . U . . .
H14 H 0.465581 -0.114153 -0.405861 0.066 Uiso 1 1 calc R . . . .
C12 C 0.4594(8) -0.2463(3) -0.4075(3) 0.0474(19) Uani 1 1 d . U . . .
C34 C 0.2651(11) -0.5352(5) -0.3831(5) 0.077(3) Uani 1 1 d . U . . .
C17 C 0.3098(7) -0.1544(4) -0.3093(3) 0.052(2) Uani 1 1 d . U . . .
C27 C 0.3507(8) -0.3986(4) -0.2874(4) 0.063(2) Uani 1 1 d . U . . .
H27 H 0.395067 -0.372632 -0.298322 0.076 Uiso 1 1 calc R . . . .
C4 C 0.2450(11) -0.4827(5) -0.2924(5) 0.087(4) Uani 1 1 d . U . . .
H4 H 0.219169 -0.512841 -0.305656 0.105 Uiso 1 1 calc R . . . .
C1 C 0.3226(9) -0.3951(4) -0.2481(4) 0.063(2) Uani 1 1 d . U . . .
C47 C 0.5591(9) -0.2960(5) -0.4538(3) 0.068(2) Uani 1 1 d D U . . .
C3 C 0.2210(10) -0.4765(4) -0.2554(5) 0.082(3) Uani 1 1 d . U . . .
H3 H 0.175404 -0.501591 -0.244242 0.098 Uiso 1 1 calc R . . . .
C5 C 0.3066(8) -0.4448(4) -0.3096(3) 0.055(2) Uani 1 1 d . U . . .
C21 C 0.3224(8) -0.2036(4) -0.2533(3) 0.0526(17) Uani 1 1 d . U . . .
C22 C 0.3527(9) -0.2505(4) -0.2287(3) 0.059(2) Uani 1 1 d . U . . .
C16 C 0.3456(8) -0.1432(4) -0.3466(4) 0.056(2) Uani 1 1 d . U . . .
C28 C 0.3417(8) -0.2010(4) -0.2875(2) 0.0531(19) Uani 1 1 d . U . . .
H28 H 0.377498 -0.229855 -0.298957 0.064 Uiso 1 1 calc R . . . .
C43 C 0.4226(9) -0.0496(4) -0.3387(4) 0.064(3) Uani 1 1 d . U . . .
C29 C 0.3500(10) -0.5157(4) -0.3568(5) 0.076(3) Uani 1 1 d . U . . .
C25 C 0.3841(10) -0.3484(5) -0.1920(4) 0.067(3) Uani 1 1 d . U . . .
H25 H 0.391777 -0.382574 -0.180368 0.081 Uiso 1 1 calc R . . . .
C18 C 0.2417(9) -0.1160(4) -0.2912(3) 0.062(2) Uani 1 1 d . U . . .
H18 H 0.212091 -0.087991 -0.305546 0.074 Uiso 1 1 calc R . . . .
C6 C 0.3459(7) -0.4547(3) -0.3482(3) 0.054(2) Uani 1 1 d . U . . .
C7 C 0.3907(9) -0.4199(4) -0.3728(4) 0.062(3) Uani 1 1 d . U . . .
C26 C 0.3544(9) -0.3453(5) -0.2269(3) 0.058(2) Uani 1 1 d . U . . .
C52 C 0.6638(10) -0.2985(6) -0.4515(4) 0.078(3) Uani 1 1 d D U . . .
C33 C 0.2640(11) -0.5916(5) -0.3893(5) 0.088(4) Uani 1 1 d . U . . .
H33 H 0.212895 -0.606513 -0.404879 0.106 Uiso 1 1 calc R . . . .
C20 C 0.2610(11) -0.1618(5) -0.2337(3) 0.064(3) Uani 1 1 d . U . . .
H20 H 0.249920 -0.163555 -0.208048 0.076 Uiso 1 1 calc R . . . .
C23 C 0.3863(9) -0.2490(5) -0.1907(4) 0.064(2) Uani 1 1 d . U . . .
H23 H 0.395955 -0.215599 -0.178360 0.076 Uiso 1 1 calc R . . . .
C53 C 0.1883(8) -0.3503(5) -0.3512(5) 0.076(4) Uani 1 1 d . U . . .
C38 C 0.3440(9) -0.0833(4) -0.3556(4) 0.062(2) Uani 1 1 d . U . . .
C24 C 0.4044(9) -0.2997(6) -0.1724(3) 0.069(2) Uani 1 1 d . U . . .
H24 H 0.429043 -0.300659 -0.147900 0.082 Uiso 1 1 calc R . . . .
C19 C 0.2186(14) -0.1180(4) -0.2559(5) 0.089(5) Uani 1 1 d . U . . .
H19 H 0.175376 -0.091358 -0.245233 0.107 Uiso 1 1 calc R . . . .
C37 C 0.1858(12) -0.4998(8) -0.3989(5) 0.094(4) Uani 1 1 d . U . . .
H37A H 0.158046 -0.516534 -0.421156 0.140 Uiso 1 1 calc GR . . . .
H37B H 0.216183 -0.464656 -0.405044 0.140 Uiso 1 1 calc GR . . . .
H37C H 0.130317 -0.494635 -0.381099 0.140 Uiso 1 1 calc GR . . . .
C2 C 0.2589(13) -0.4376(6) -0.2355(5) 0.092(5) Uani 1 1 d . U . . .
H2 H 0.242173 -0.437779 -0.210224 0.111 Uiso 1 1 calc R . . . .
C9 C 0.4995(11) -0.3997(5) -0.4213(4) 0.069(3) Uani 1 1 d . U . . .
H9 H 0.547352 -0.402250 -0.440838 0.082 Uiso 1 1 calc R . . . .
C30 C 0.4141(10) -0.5500(4) -0.3406(5) 0.073(3) Uani 1 1 d . U . . .
C54 C 0.1863(9) -0.2482(6) -0.3528(5) 0.077(4) Uani 1 1 d . U . . .
C31 C 0.4114(13) -0.6085(5) -0.3489(5) 0.085(4) Uani 1 1 d . U . . .
H31 H 0.459991 -0.631714 -0.337580 0.102 Uiso 1 1 calc R . . . .
C42 C 0.4201(11) 0.0105(4) -0.3451(4) 0.072(3) Uani 1 1 d . U . . .
H42 H 0.469039 0.033289 -0.333494 0.086 Uiso 1 1 calc R . . . .
C8 C 0.4549(12) -0.4409(5) -0.4038(5) 0.075(3) Uani 1 1 d . U . . .
H8 H 0.462733 -0.477982 -0.409994 0.090 Uiso 1 1 calc R . . . .
C51 C 0.7343(12) -0.2965(8) -0.4783(5) 0.090(3) Uani 1 1 d D U . . .
C48 C 0.5293(11) -0.2986(7) -0.4894(4) 0.082(3) Uani 1 1 d D U . . .
C46 C 0.5114(18) -0.0732(8) -0.3157(8) 0.139(10) Uani 1 1 d . U . . .
H46A H 0.484357 -0.100774 -0.298913 0.208 Uiso 1 1 calc GR . . . .
H46B H 0.543915 -0.044231 -0.301489 0.208 Uiso 1 1 calc GR . . . .
H46C H 0.562384 -0.089760 -0.331969 0.208 Uiso 1 1 calc GR . . . .
C41 C 0.3475(13) 0.0323(5) -0.3677(5) 0.082(4) Uani 1 1 d . U . . .
C35 C 0.4945(11) -0.5314(5) -0.3129(5) 0.086(4) Uani 1 1 d . U . . .
H35A H 0.491911 -0.491875 -0.310653 0.129 Uiso 1 1 calc GR . . . .
H35B H 0.562938 -0.542367 -0.321284 0.129 Uiso 1 1 calc GR . . . .
H35C H 0.480163 -0.547922 -0.289079 0.129 Uiso 1 1 calc GR . . . .
C40 C 0.2747(14) 0.0000(4) -0.3838(3) 0.075(3) Uani 1 1 d . U . . .
H40 H 0.221723 0.016767 -0.397585 0.090 Uiso 1 1 calc R . . . .
C49 C 0.5880(13) -0.2920(8) -0.5201(5) 0.095(4) Uani 1 1 d D U . . .
C36 C 0.335(2) -0.6902(5) -0.3791(8) 0.147(10) Uani 1 1 d . U . . .
H36A H 0.272893 -0.698403 -0.393263 0.221 Uiso 1 1 d R . . . .
H36B H 0.332193 -0.709132 -0.355543 0.221 Uiso 1 1 d R . . . .
H36C H 0.395673 -0.702052 -0.392783 0.221 Uiso 1 1 d R . . . .
C44 C 0.1848(14) -0.0911(6) -0.3943(7) 0.109(6) Uani 1 1 d . U . . .
H44A H 0.199642 -0.105178 -0.418848 0.163 Uiso 1 1 calc GR . . . .
H44B H 0.124718 -0.067211 -0.395433 0.163 Uiso 1 1 calc GR . . . .
H44C H 0.170463 -0.121317 -0.377684 0.163 Uiso 1 1 calc GR . . . .
C32 C 0.3435(12) -0.6293(5) -0.3716(6) 0.097(5) Uani 1 1 d . U . . .
C50 C 0.6908(12) -0.2903(7) -0.5109(5) 0.098(4) Uani 1 1 d D U . . .
C39 C 0.2745(11) -0.0603(4) -0.3807(4) 0.066(3) Uani 1 1 d . U . . .
H39 H 0.318277 -0.066713 -0.402810 0.079 Uiso 1 1 calc R . . . .
C45 C 0.349(2) 0.0934(6) -0.3755(6) 0.113(6) Uani 1 1 d . U . . .
H45A H 0.342420 0.113303 -0.352389 0.170 Uiso 1 1 calc GR . . . .
H45B H 0.291299 0.102703 -0.391611 0.170 Uiso 1 1 calc GR . . . .
H45C H 0.413721 0.103110 -0.387437 0.170 Uiso 1 1 calc GR . . . .


_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
Rh1 N2 2.148(7) . ?
Rh1 N1 2.120(7) . ?
Rh1 C53 1.825(12) . ?
Rh1 C54 1.791(13) . ?
F5 C52 1.375(18) . ?
F1 C48 1.439(18) . ?
F4 C51 1.324(19) . ?
F2 C49 1.34(2) . ?
F3 C50 1.43(2) . ?
O2 C54 1.197(15) . ?
O1 C53 1.164(14) . ?
N2 C10 1.312(14) . ?
N2 C7 1.419(12) . ?
N1 C15 1.400(10) . ?
N1 C12 1.346(14) . ?
N3 C22 1.364(13) . ?
N3 C26 1.339(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(12) . ?
C13 C12 1.477(11) . ?
C10 C11 1.419(15) . ?
C10 C9 1.434(15) . ?
C11 C12 1.413(14) . ?
C11 C47 1.479(15) . ?
C15 C14 1.439(13) . ?
C15 C16 1.470(15) . ?
C14 H14 0.9300 . ?
C34 C29 1.51(2) . ?
C34 C33 1.383(17) . ?
C34 C37 1.44(2) . ?
C17 C16 1.435(17) . ?
C17 C28 1.431(15) . ?
C17 C18 1.426(12) . ?
C27 H27 0.9300 . ?
C27 C1 1.455(19) . ?
C27 C5 1.482(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.37(2) . ?
C4 C5 1.357(15) . ?
C1 C26 1.479(16) . ?
C1 C2 1.385(16) . ?
C47 C52 1.339(17) . ?
C47 C48 1.327(16) . ?
C3 H3 0.9300 . ?
C3 C2 1.27(2) . ?
C5 C6 1.487(17) . ?
C21 C22 1.487(16) . ?
C21 C28 1.249(14) . ?
C21 C20 1.457(14) . ?
C22 C23 1.425(17) . ?
C16 C38 1.484(13) . ?
C28 H28 0.9300 . ?
C43 C38 1.427(16) . ?
C43 C42 1.473(14) . ?
C43 C46 1.51(2) . ?
C29 C6 1.509(11) . ?
C29 C30 1.300(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.306(16) . ?
C25 C24 1.396(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.296(18) . ?
C6 C7 1.345(16) . ?
C7 C8 1.467(19) . ?
C52 C51 1.315(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.51(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.431(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.410(18) . ?
C38 C39 1.379(18) . ?
C24 H24 0.9300 . ?
C19 H19 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.307(18) . ?
C30 C31 1.447(14) . ?
C30 C35 1.49(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.29(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.34(2) . ?
C8 H8 0.9300 . ?
C51 C50 1.30(2) . ?
C48 C49 1.34(2) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C41 C40 1.34(2) . ?
C41 C45 1.505(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C39 1.463(14) . ?
C49 C50 1.352(19) . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9599 . ?
C36 C32 1.501(16) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C39 1.45(2) . ?
C39 H39 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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
N1 Rh1 N2 90.4(3) . . ?
C53 Rh1 N2 90.1(4) . . ?
C53 Rh1 N1 175.2(6) . . ?
C54 Rh1 N2 173.2(6) . . ?
C54 Rh1 N1 92.7(5) . . ?
C54 Rh1 C53 86.2(5) . . ?
C10 N2 Rh1 116.2(7) . . ?
C10 N2 C7 109.0(9) . . ?
C7 N2 Rh1 130.7(7) . . ?
C15 N1 Rh1 129.4(7) . . ?
C12 N1 Rh1 119.2(6) . . ?
C12 N1 C15 104.8(8) . . ?
C26 N3 C22 116.3(9) . . ?
C14 C13 H13 126.5 . . ?
C14 C13 C12 107.0(8) . . ?
C12 C13 H13 126.5 . . ?
N2 C10 C11 131.1(9) . . ?
N2 C10 C9 110.4(10) . . ?
C11 C10 C9 118.2(10) . . ?
C10 C11 C47 121.4(10) . . ?
C12 C11 C10 125.1(9) . . ?
C12 C11 C47 112.9(9) . . ?
N1 C15 C14 112.1(9) . . ?
N1 C15 C16 130.3(9) . . ?
C14 C15 C16 115.4(8) . . ?
C13 C14 C15 105.0(8) . . ?
C13 C14 H14 127.5 . . ?
C15 C14 H14 127.5 . . ?
N1 C12 C13 110.8(7) . . ?
N1 C12 C11 125.7(8) . . ?
C11 C12 C13 123.5(8) . . ?
C33 C34 C29 114.6(14) . . ?
C33 C34 C37 121.1(15) . . ?
C37 C34 C29 124.2(11) . . ?
C28 C17 C16 124.4(8) . . ?
C18 C17 C16 119.5(9) . . ?
C18 C17 C28 116.1(10) . . ?
C1 C27 H27 121.1 . . ?
C1 C27 C5 117.9(9) . . ?
C5 C27 H27 121.1 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.6(13) . . ?
C27 C1 C26 118.4(9) . . ?
C2 C1 C27 114.5(12) . . ?
C2 C1 C26 126.8(13) . . ?
C52 C47 C11 125.1(12) . . ?
C48 C47 C11 124.3(11) . . ?
C48 C47 C52 110.0(12) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 C4 122.4(15) . . ?
C2 C3 H3 118.8 . . ?
C27 C5 C6 119.3(9) . . ?
C4 C5 C27 119.2(12) . . ?
C4 C5 C6 120.5(11) . . ?
C28 C21 C22 124.5(10) . . ?
C28 C21 C20 122.7(10) . . ?
C20 C21 C22 112.7(9) . . ?
N3 C22 C21 110.3(9) . . ?
N3 C22 C23 121.2(10) . . ?
C23 C22 C21 128.5(9) . . ?
C15 C16 C38 115.0(10) . . ?
C17 C16 C15 132.5(8) . . ?
C17 C16 C38 112.4(9) . . ?
C17 C28 H28 119.4 . . ?
C21 C28 C17 121.1(9) . . ?
C21 C28 H28 119.4 . . ?
C38 C43 C42 118.9(11) . . ?
C38 C43 C46 122.7(10) . . ?
C42 C43 C46 118.4(12) . . ?
C34 C29 C6 114.1(11) . . ?
C30 C29 C34 121.9(10) . . ?
C30 C29 C6 123.8(13) . . ?
C26 C25 H25 120.5 . . ?
C26 C25 C24 119.0(12) . . ?
C24 C25 H25 120.5 . . ?
C17 C18 H18 118.1 . . ?
C19 C18 C17 123.7(11) . . ?
C19 C18 H18 118.1 . . ?
C5 C6 C29 111.1(10) . . ?
C7 C6 C5 130.5(8) . . ?
C7 C6 C29 117.6(11) . . ?
N2 C7 C8 103.7(10) . . ?
C6 C7 N2 135.3(11) . . ?
C6 C7 C8 120.9(9) . . ?
N3 C26 C1 111.1(9) . . ?
C25 C26 N3 127.1(11) . . ?
C25 C26 C1 121.5(11) . . ?
C47 C52 F5 116.8(11) . . ?
C51 C52 F5 113.6(13) . . ?
C51 C52 C47 129.4(16) . . ?
C34 C33 H33 119.2 . . ?
C34 C33 C32 121.6(15) . . ?
C32 C33 H33 119.2 . . ?
C21 C20 H20 121.6 . . ?
C19 C20 C21 116.8(10) . . ?
C19 C20 H20 121.6 . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.1(11) . . ?
C24 C23 H23 121.0 . . ?
O1 C53 Rh1 171.9(9) . . ?
C43 C38 C16 117.1(10) . . ?
C39 C38 C16 123.0(11) . . ?
C39 C38 C43 119.7(9) . . ?
C25 C24 C23 118.1(10) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C18 C19 C20 118.8(10) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1 C2 H2 116.9 . . ?
C3 C2 C1 126.2(17) . . ?
C3 C2 H2 116.9 . . ?
C10 C9 H9 126.6 . . ?
C8 C9 C10 106.8(11) . . ?
C8 C9 H9 126.6 . . ?
C29 C30 C31 121.2(15) . . ?
C29 C30 C35 122.2(10) . . ?
C31 C30 C35 116.6(13) . . ?
O2 C54 Rh1 174.0(16) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.9(15) . . ?
C32 C31 H31 119.1 . . ?
C43 C42 H42 120.1 . . ?
C41 C42 C43 119.9(12) . . ?
C41 C42 H42 120.1 . . ?
C7 C8 H8 125.0 . . ?
C9 C8 C7 109.9(11) . . ?
C9 C8 H8 125.0 . . ?
C52 C51 F4 125.7(17) . . ?
C50 C51 F4 122.6(14) . . ?
C50 C51 C52 111.5(15) . . ?
C47 C48 F1 117.5(12) . . ?
C47 C48 C49 128.4(14) . . ?
C49 C48 F1 113.4(13) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C41 C40 120.5(11) . . ?
C42 C41 C45 119.4(16) . . ?
C40 C41 C45 120.1(16) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C40 H40 118.3 . . ?
C41 C40 C39 123.3(13) . . ?
C39 C40 H40 118.3 . . ?
F2 C49 C48 125.0(15) . . ?
F2 C49 C50 121.8(17) . . ?
C48 C49 C50 110.1(15) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C36 H36A 111.0 . . ?
C32 C36 H36B 108.3 . . ?
C32 C36 H36C 109.1 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
C31 C32 C33 118.7(11) . . ?
C31 C32 C36 123(2) . . ?
C36 C32 C33 118.1(19) . . ?
C51 C50 F3 115.5(15) . . ?
C51 C50 C49 129.1(15) . . ?
C49 C50 F3 113.5(16) . . ?
C38 C39 C40 116.8(12) . . ?
C38 C39 C44 121.2(12) . . ?
C38 C39 H39 95.5 . . ?
C40 C39 H39 95.5 . . ?
C44 C39 C40 119.2(13) . . ?
C44 C39 H39 95.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Rh1 N2 C10 C11 14.8(18) . . . . ?
Rh1 N2 C10 C9 -158.2(9) . . . . ?
Rh1 N2 C7 C6 -31(2) . . . . ?
Rh1 N2 C7 C8 151.9(9) . . . . ?
Rh1 N1 C15 C14 -155.7(8) . . . . ?
Rh1 N1 C15 C16 41.9(16) . . . . ?
Rh1 N1 C12 C13 157.4(7) . . . . ?
Rh1 N1 C12 C11 -22.0(14) . . . . ?
F5 C52 C51 F4 3(3) . . . . ?
F5 C52 C51 C50 -173.2(15) . . . . ?
F1 C48 C49 F2 -20(3) . . . . ?
F1 C48 C49 C50 179.8(17) . . . . ?
F4 C51 C50 F3 13(3) . . . . ?
F4 C51 C50 C49 176(2) . . . . ?
F2 C49 C50 F3 6(3) . . . . ?
F2 C49 C50 C51 -157(2) . . . . ?
N2 C10 C11 C12 11(2) . . . . ?
N2 C10 C11 C47 -177.8(13) . . . . ?
N2 C10 C9 C8 1.9(16) . . . . ?
N2 C7 C8 C9 5.1(16) . . . . ?
N1 C15 C14 C13 5.1(13) . . . . ?
N1 C15 C16 C17 6.9(18) . . . . ?
N1 C15 C16 C38 -176.7(10) . . . . ?
N3 C22 C23 C24 -0.8(17) . . . . ?
C10 N2 C7 C6 173.7(14) . . . . ?
C10 N2 C7 C8 -3.8(14) . . . . ?
C10 C11 C12 N1 -7.3(17) . . . . ?
C10 C11 C12 C13 173.2(11) . . . . ?
C10 C11 C47 C52 -79.0(17) . . . . ?
C10 C11 C47 C48 90.9(17) . . . . ?
C10 C9 C8 C7 -4.3(17) . . . . ?
C11 C10 C9 C8 -172.1(13) . . . . ?
C11 C47 C52 F5 -6(2) . . . . ?
C11 C47 C52 C51 179.8(15) . . . . ?
C11 C47 C48 F1 4(2) . . . . ?
C11 C47 C48 C49 174.2(17) . . . . ?
C15 N1 C12 C13 3.3(11) . . . . ?
C15 N1 C12 C11 -176.2(10) . . . . ?
C15 C16 C38 C43 -103.8(12) . . . . ?
C15 C16 C38 C39 72.5(15) . . . . ?
C14 C13 C12 N1 -0.3(12) . . . . ?
C14 C13 C12 C11 179.2(11) . . . . ?
C14 C15 C16 C17 -155.1(11) . . . . ?
C14 C15 C16 C38 21.4(14) . . . . ?
C12 N1 C15 C14 -5.2(13) . . . . ?
C12 N1 C15 C16 -167.7(10) . . . . ?
C12 C13 C14 C15 -2.8(12) . . . . ?
C12 C11 C47 C52 92.8(16) . . . . ?
C12 C11 C47 C48 -97.4(15) . . . . ?
C34 C29 C6 C5 106.3(13) . . . . ?
C34 C29 C6 C7 -83.1(14) . . . . ?
C34 C29 C30 C31 4(2) . . . . ?
C34 C29 C30 C35 -176.4(14) . . . . ?
C34 C33 C32 C31 3(2) . . . . ?
C34 C33 C32 C36 178.5(16) . . . . ?
C17 C16 C38 C43 73.4(13) . . . . ?
C17 C16 C38 C39 -110.3(13) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C27 C1 C26 N3 41.9(14) . . . . ?
C27 C1 C26 C25 -143.2(12) . . . . ?
C27 C1 C2 C3 -3(2) . . . . ?
C27 C5 C6 C29 144.0(10) . . . . ?
C27 C5 C6 C7 -25.0(16) . . . . ?
C4 C3 C2 C1 4(2) . . . . ?
C4 C5 C6 C29 -24.6(15) . . . . ?
C4 C5 C6 C7 166.5(13) . . . . ?
C1 C27 C5 C4 -2.1(16) . . . . ?
C1 C27 C5 C6 -170.8(9) . . . . ?
C47 C11 C12 N1 -178.8(10) . . . . ?
C47 C11 C12 C13 1.8(15) . . . . ?
C47 C52 C51 F4 177.4(19) . . . . ?
C47 C52 C51 C50 1(3) . . . . ?
C47 C48 C49 F2 170(2) . . . . ?
C47 C48 C49 C50 9(3) . . . . ?
C3 C4 C5 C27 2.8(18) . . . . ?
C3 C4 C5 C6 171.4(11) . . . . ?
C5 C27 C1 C26 -172.0(9) . . . . ?
C5 C27 C1 C2 2.1(16) . . . . ?
C5 C4 C3 C2 -4(2) . . . . ?
C5 C6 C7 N2 -18(2) . . . . ?
C5 C6 C7 C8 159.2(12) . . . . ?
C21 C22 C23 C24 175.9(10) . . . . ?
C21 C20 C19 C18 -4(2) . . . . ?
C22 N3 C26 C1 171.4(11) . . . . ?
C22 N3 C26 C25 -3.2(17) . . . . ?
C22 C21 C28 C17 179.9(9) . . . . ?
C22 C21 C20 C19 -173.5(12) . . . . ?
C22 C23 C24 C25 -2.6(16) . . . . ?
C16 C15 C14 C13 170.4(10) . . . . ?
C16 C17 C28 C21 167.5(10) . . . . ?
C16 C17 C18 C19 -168.7(13) . . . . ?
C16 C38 C39 C40 173.7(12) . . . . ?
C16 C38 C39 C44 13(2) . . . . ?
C28 C17 C16 C15 24.0(17) . . . . ?
C28 C17 C16 C38 -152.5(10) . . . . ?
C28 C17 C18 C19 8.4(18) . . . . ?
C28 C21 C22 N3 -39.2(14) . . . . ?
C28 C21 C22 C23 143.8(11) . . . . ?
C28 C21 C20 C19 2.8(17) . . . . ?
C43 C38 C39 C40 -10.1(19) . . . . ?
C43 C38 C39 C44 -171.1(15) . . . . ?
C43 C42 C41 C40 2(2) . . . . ?
C43 C42 C41 C45 -177.1(15) . . . . ?
C29 C34 C33 C32 -1(2) . . . . ?
C29 C6 C7 N2 173.6(13) . . . . ?
C29 C6 C7 C8 -9.2(18) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C18 C17 C16 C15 -159.2(11) . . . . ?
C18 C17 C16 C38 24.3(14) . . . . ?
C18 C17 C28 C21 -9.4(14) . . . . ?
C6 C29 C30 C31 177.3(13) . . . . ?
C6 C29 C30 C35 -3(2) . . . . ?
C6 C7 C8 C9 -172.8(13) . . . . ?
C7 N2 C10 C11 174.4(13) . . . . ?
C7 N2 C10 C9 1.4(14) . . . . ?
C26 N3 C22 C21 -173.7(10) . . . . ?
C26 N3 C22 C23 3.6(16) . . . . ?
C26 C1 C2 C3 170.3(14) . . . . ?
C26 C25 C24 C23 3.3(17) . . . . ?
C52 C47 C48 F1 175.4(15) . . . . ?
C52 C47 C48 C49 -15(3) . . . . ?
C52 C51 C50 F3 -171.1(16) . . . . ?
C52 C51 C50 C49 -8(3) . . . . ?
C33 C34 C29 C6 -176.1(13) . . . . ?
C33 C34 C29 C30 -2(2) . . . . ?
C20 C21 C22 N3 137.1(10) . . . . ?
C20 C21 C22 C23 -39.9(15) . . . . ?
C20 C21 C28 C17 4.0(15) . . . . ?
C38 C43 C42 C41 -3(2) . . . . ?
C24 C25 C26 N3 0(2) . . . . ?
C24 C25 C26 C1 -174.4(11) . . . . ?
C37 C34 C29 C6 0(2) . . . . ?
C37 C34 C29 C30 173.8(16) . . . . ?
C37 C34 C33 C32 -177.2(15) . . . . ?
C2 C1 C26 N3 -131.4(14) . . . . ?
C2 C1 C26 C25 43.6(19) . . . . ?
C9 C10 C11 C12 -176.0(12) . . . . ?
C9 C10 C11 C47 -5.2(18) . . . . ?
C30 C29 C6 C5 -67.5(17) . . . . ?
C30 C29 C6 C7 103.1(17) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C30 C31 C32 C36 -176.6(16) . . . . ?
C42 C43 C38 C16 -176.5(11) . . . . ?
C42 C43 C38 C39 7.1(19) . . . . ?
C42 C41 C40 C39 -5(2) . . . . ?
C48 C47 C52 F5 -177.0(13) . . . . ?
C48 C47 C52 C51 9(3) . . . . ?
C48 C49 C50 F3 166.8(17) . . . . ?
C48 C49 C50 C51 4(3) . . . . ?
C46 C43 C38 C16 6(2) . . . . ?
C46 C43 C38 C39 -170.3(18) . . . . ?
C46 C43 C42 C41 174.8(19) . . . . ?
C41 C40 C39 C38 10(2) . . . . ?
C41 C40 C39 C44 171.0(17) . . . . ?
C35 C30 C31 C32 178.0(15) . . . . ?
C45 C41 C40 C39 173.6(16) . . . . ?


_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(2)
2 0.51(2)

