# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_[Cr(bpi-1)2]PF6
_database_code_depnum_ccdc_archive 'CCDC 2155916'
loop_
_audit_author_name
_audit_author_address
'Peter Horton'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;

#2021ncs0379T

_audit_creation_date             2021-08-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
pnh@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H24 Cr N10, F6 P, 0.5(C4 H10 O)'
_chemical_formula_sum            'C38 H29 Cr F6 N10 O0.50 P'
_chemical_formula_weight         830.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H24 Cr F6 N10 P'
_chemical_oxdiff_usercomment     NKS167
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'
Cr Cr -0.1635 2.4439 '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'
P P 0.2955 0.4335 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.2896(3)
_cell_length_b                   8.7251(2)
_cell_length_c                   32.9959(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.483(2)
_cell_angle_gamma                90
_cell_volume                     3536.90(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.2020
_cell_measurement_theta_min      2.6680
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of ether, toluene and MeCN'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            9714
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.606
_diffrn_reflns_theta_min         2.679
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    5.00    --    0.00  59.00 -30.00  356
  2  ω    -89.00  89.00   0.50    5.00    --    0.00   0.00-180.00  356
  3  ω   -179.00  -1.00   0.50   25.00    --  -90.00  10.00-120.00  356
  4  ω   -165.00 -96.00   0.50   25.00    --  -90.00  51.00  15.98  138
  5  ω   -179.00  -1.00   0.50   25.00    --  -90.00  57.00  57.92  356
  6  ω   -179.00  -1.00   0.50   25.00    --  -90.00  39.00-150.00  356
  7  ω   -165.00  -8.00   0.50   25.00    --  -90.00  51.00  15.98  314
  8  ω    -45.00  -8.00   0.50   25.00    --  -90.00  51.00  15.98   74
  9  ω    -65.00 -27.00   0.50   25.00    --  -90.00  59.00 -50.35   76
 10  ω   -173.00 -72.00   0.50   25.00    --  -90.00  59.00 -50.35  202
 11  ω   -178.00 -88.00   0.50   25.00    --  -90.00  57.00  32.78  180
 12  ω    -89.00 -30.00   0.50    5.00    --    0.00  59.00-150.00  118
 13  ω    -89.00  89.00   0.50    5.00    --    0.00  39.00 -90.00  356
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF equipped with HF Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1139588000
_diffrn_orient_matrix_UB_12      -0.0035785000
_diffrn_orient_matrix_UB_13      -0.0184003000
_diffrn_orient_matrix_UB_21      0.0515303000
_diffrn_orient_matrix_UB_22      0.0402317000
_diffrn_orient_matrix_UB_23      0.0416923000
_diffrn_orient_matrix_UB_31      0.0096482000
_diffrn_orient_matrix_UB_32      -0.1719002000
_diffrn_orient_matrix_UB_33      0.0101352000
_diffrn_radiation_collimation    'HF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7915
_reflns_number_total             9714
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.913
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9714
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.049
_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)+(0.1397P)²+19.0134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2576
_refine_special_details          
;The crystal used was a non-merohedral twin
The ether is disordered over a symmetry operator, resulting in the use of displacement (RIGU) restraints.,Twin
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.665(2)
 0.335(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C54, C53, O51, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O51(0.5) C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5)
 H52C(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C53(H53A,H53B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C28(H28),
  C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C37(H37), C38(H38)
5.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
;
_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
Cr1 Cr 0.50933(10) 0.73907(14) 0.36159(3) 0.0135(3) Uani 1 1 d . . . . .
N1 N 0.6046(4) 0.8516(7) 0.40606(18) 0.0161(12) Uani 1 1 d . . . . .
N2 N 0.7122(5) 0.6322(7) 0.42811(18) 0.0185(13) Uani 1 1 d . . . . .
N3 N 0.6232(5) 0.5763(7) 0.36341(17) 0.0149(12) Uani 1 1 d . . . . .
N4 N 0.5770(5) 0.4311(7) 0.30359(18) 0.0185(13) Uani 1 1 d . . . . .
N5 N 0.4326(5) 0.6144(7) 0.31499(18) 0.0172(13) Uani 1 1 d . . . . .
N21 N 0.5790(5) 0.8665(6) 0.31463(17) 0.0151(12) Uani 1 1 d . . . . .
N22 N 0.4307(5) 1.0473(7) 0.30385(18) 0.0172(12) Uani 1 1 d . . . . .
N23 N 0.3955(5) 0.9000(7) 0.36438(17) 0.0153(12) Uani 1 1 d . . . . .
N24 N 0.3221(5) 0.8467(7) 0.43013(19) 0.0216(14) Uani 1 1 d . . . . .
N25 N 0.4233(5) 0.6255(7) 0.40676(17) 0.0165(12) Uani 1 1 d . . . . .
C1 C 0.5875(6) 1.0044(8) 0.4120(2) 0.0192(15) Uani 1 1 d . . . . .
H1 H 0.545895 1.058555 0.392025 0.023 Uiso 1 1 calc R U . . .
C2 C 0.6268(6) 1.0856(9) 0.4453(2) 0.0257(17) Uani 1 1 d . . . . .
H2 H 0.609801 1.190995 0.448724 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6921(7) 1.0078(10) 0.4737(3) 0.0309(19) Uani 1 1 d . . . . .
H3 H 0.718435 1.057875 0.497600 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7175(6) 0.8575(9) 0.4665(2) 0.0253(17) Uani 1 1 d . . . . .
H4 H 0.764924 0.804685 0.484859 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6750(6) 0.7807(9) 0.4325(2) 0.0200(15) Uani 1 1 d . . . . .
C6 C 0.6940(5) 0.5496(8) 0.3961(2) 0.0149(14) Uani 1 1 d . . . . .
C7 C 0.7507(6) 0.4008(8) 0.3896(2) 0.0173(14) Uani 1 1 d . . . . .
C8 C 0.8276(6) 0.3245(9) 0.4125(2) 0.0227(16) Uani 1 1 d . . . . .
H8 H 0.852640 0.363136 0.437975 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8684(6) 0.1864(10) 0.3968(2) 0.0265(17) Uani 1 1 d . . . . .
H9 H 0.922512 0.131024 0.411790 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8296(6) 0.1292(9) 0.3590(3) 0.0259(17) Uani 1 1 d . . . . .
H10 H 0.858483 0.036455 0.348731 0.031 Uiso 1 1 calc R U . . .
C11 C 0.7493(6) 0.2076(8) 0.3367(2) 0.0211(15) Uani 1 1 d . . . . .
H11 H 0.721008 0.168567 0.311736 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7122(5) 0.3459(8) 0.3527(2) 0.0140(14) Uani 1 1 d . . . . .
C13 C 0.6307(6) 0.4556(8) 0.3367(2) 0.0185(15) Uani 1 1 d . . . . .
C14 C 0.4838(6) 0.5104(8) 0.2911(2) 0.0167(15) Uani 1 1 d . . . . .
C15 C 0.4403(6) 0.4704(9) 0.2533(2) 0.0206(15) Uani 1 1 d . . . . .
H15 H 0.480076 0.404318 0.236207 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3407(6) 0.5248(9) 0.2401(2) 0.0250(17) Uani 1 1 d . . . . .
H16 H 0.312204 0.499668 0.213914 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2824(6) 0.6176(9) 0.2661(2) 0.0221(16) Uani 1 1 d . . . . .
H17 H 0.211006 0.651170 0.258873 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3305(6) 0.6596(8) 0.3025(2) 0.0197(15) Uani 1 1 d . . . . .
H18 H 0.290585 0.723691 0.320051 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6766(6) 0.8212(8) 0.3015(2) 0.0178(15) Uani 1 1 d . . . . .
H21 H 0.719533 0.755913 0.318507 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7177(6) 0.8641(8) 0.2649(2) 0.0198(15) Uani 1 1 d . . . . .
H22 H 0.787509 0.829960 0.257100 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6563(6) 0.9572(9) 0.2398(2) 0.0240(17) Uani 1 1 d . . . . .
H23 H 0.681384 0.983006 0.213704 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5594(6) 1.0126(8) 0.2524(2) 0.0211(16) Uani 1 1 d . . . . .
H24 H 0.517407 1.079231 0.235475 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5216(6) 0.9696(8) 0.2912(2) 0.0177(15) Uani 1 1 d . . . . .
C26 C 0.3828(6) 1.0213(8) 0.3381(2) 0.0157(14) Uani 1 1 d . . . . .
C27 C 0.3041(6) 1.1308(9) 0.3535(2) 0.0196(15) Uani 1 1 d . . . . .
C28 C 0.2626(6) 1.2686(9) 0.3387(2) 0.0239(16) Uani 1 1 d . . . . .
H28 H 0.285168 1.308852 0.313558 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1875(6) 1.3459(9) 0.3617(3) 0.0270(18) Uani 1 1 d . . . . .
H29 H 0.157319 1.439645 0.352015 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1552(6) 1.2865(9) 0.3993(2) 0.0246(17) Uani 1 1 d . . . . .
H30 H 0.102882 1.340511 0.414457 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1983(6) 1.1513(9) 0.4146(2) 0.0218(16) Uani 1 1 d . . . . .
H31 H 0.177487 1.112822 0.440192 0.026 Uiso 1 1 calc R U . . .
C32 C 0.2727(5) 1.0740(9) 0.3915(2) 0.0183(15) Uani 1 1 d . . . . .
C33 C 0.3316(6) 0.9283(8) 0.3977(2) 0.0172(15) Uani 1 1 d . . . . .
C34 C 0.3602(6) 0.6999(9) 0.4345(2) 0.0187(15) Uani 1 1 d . . . . .
C35 C 0.3290(8) 0.6223(10) 0.4694(2) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.289998 0.676464 0.489343 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3526(7) 0.4719(10) 0.4757(2) 0.0279(18) Uani 1 1 d . . . . .
H36 H 0.332584 0.421668 0.499964 0.033 Uiso 1 1 calc R U . . .
C37 C 0.4080(6) 0.3922(9) 0.4450(2) 0.0259(17) Uani 1 1 d . . . . .
H37 H 0.421812 0.285359 0.447271 0.031 Uiso 1 1 calc R U . . .
C38 C 0.4408(6) 0.4730(9) 0.4123(2) 0.0204(15) Uani 1 1 d . . . . .
H38 H 0.478542 0.419309 0.391911 0.024 Uiso 1 1 calc R U . . .
P41 P 1.00832(18) 0.7404(2) 0.35702(6) 0.0244(4) Uani 1 1 d . . . . .
F41 F 1.0976(6) 0.6971(8) 0.39021(17) 0.064(2) Uani 1 1 d . . . . .
F42 F 0.9639(6) 0.5701(7) 0.3569(3) 0.077(2) Uani 1 1 d . . . . .
F43 F 1.0909(4) 0.6913(6) 0.32260(15) 0.0361(12) Uani 1 1 d . . . . .
F44 F 1.0502(5) 0.9102(6) 0.3554(2) 0.0524(16) Uani 1 1 d . . . . .
F45 F 0.9228(7) 0.7876(9) 0.3899(2) 0.083(3) Uani 1 1 d . . . . .
F46 F 0.9203(4) 0.7828(7) 0.32179(17) 0.0429(14) Uani 1 1 d . . . . .
O51 O 0.9842(11) 0.7502(16) 0.5065(3) 0.040(3) Uani 0.5 1 d . . P A -1
C51 C 1.0155(15) 0.873(2) 0.4814(5) 0.034(4) Uani 0.5 1 d . . P A -1
H51A H 0.970027 0.872795 0.456220 0.041 Uiso 0.5 1 calc R U P A -1
H51B H 1.092420 0.859894 0.473929 0.041 Uiso 0.5 1 calc R U P A -1
C52 C 1.002(5) 1.026(3) 0.5038(13) 0.040(5) Uani 0.5 1 d . . P A -1
H52A H 1.022611 1.110354 0.485985 0.060 Uiso 0.5 1 calc R U P A -1
H52B H 1.048315 1.026653 0.528315 0.060 Uiso 0.5 1 calc R U P A -1
H52C H 0.925567 1.038257 0.511190 0.060 Uiso 0.5 1 calc R U P A -1
C53 C 0.9984(18) 0.606(3) 0.4865(6) 0.041(4) Uani 0.5 1 d . . P A -1
H53A H 1.075696 0.592554 0.479567 0.050 Uiso 0.5 1 calc R U P A -1
H53B H 0.953969 0.603338 0.461093 0.050 Uiso 0.5 1 calc R U P A -1
C54 C 0.9659(19) 0.483(3) 0.5126(7) 0.051(5) Uani 0.5 1 d . . P A -1
H54A H 0.959633 0.387816 0.496820 0.077 Uiso 0.5 1 calc R U P A -1
H54B H 0.895395 0.507257 0.524178 0.077 Uiso 0.5 1 calc R U P A -1
H54C H 1.020513 0.469461 0.534453 0.077 Uiso 0.5 1 calc R U P A -1


_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
Cr1 N1 2.097(6) . ?
Cr1 N3 1.993(6) . ?
Cr1 N5 2.088(6) . ?
Cr1 N21 2.107(6) . ?
Cr1 N23 1.986(6) . ?
Cr1 N25 2.098(6) . ?
N1 C1 1.365(9) . ?
N1 C5 1.360(9) . ?
N2 C5 1.383(9) . ?
N2 C6 1.294(9) . ?
N3 C6 1.388(9) . ?
N3 C13 1.378(9) . ?
N4 C13 1.280(9) . ?
N4 C14 1.391(9) . ?
N5 C14 1.367(9) . ?
N5 C18 1.368(9) . ?
N21 C21 1.345(9) . ?
N21 C25 1.370(9) . ?
N22 C25 1.380(9) . ?
N22 C26 1.307(9) . ?
N23 C26 1.375(9) . ?
N23 C33 1.391(9) . ?
N24 C33 1.292(10) . ?
N24 C34 1.370(10) . ?
N25 C34 1.378(9) . ?
N25 C38 1.359(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(11) . ?
C6 C7 1.491(10) . ?
C7 C8 1.368(10) . ?
C7 C12 1.382(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.414(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(10) . ?
C12 C13 1.473(10) . ?
C14 C15 1.389(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(10) . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.372(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.359(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.423(10) . ?
C26 C27 1.460(10) . ?
C27 C28 1.389(10) . ?
C27 C32 1.412(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.412(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(10) . ?
C32 C33 1.475(10) . ?
C34 C35 1.398(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.359(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.417(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.361(11) . ?
C38 H38 0.9500 . ?
P41 F41 1.576(6) . ?
P41 F42 1.584(6) . ?
P41 F43 1.601(5) . ?
P41 F44 1.569(6) . ?
P41 F45 1.585(6) . ?
P41 F46 1.610(5) . ?
O51 C51 1.41(2) . ?
O51 C53 1.44(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.54(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.44(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
N1 Cr1 N21 92.1(2) . . ?
N1 Cr1 N25 90.4(2) . . ?
N3 Cr1 N1 86.2(2) . . ?
N3 Cr1 N5 87.4(2) . . ?
N3 Cr1 N21 95.7(2) . . ?
N3 Cr1 N25 90.5(2) . . ?
N5 Cr1 N1 172.8(2) . . ?
N5 Cr1 N21 85.3(2) . . ?
N5 Cr1 N25 92.9(2) . . ?
N23 Cr1 N1 91.0(2) . . ?
N23 Cr1 N3 175.6(2) . . ?
N23 Cr1 N5 95.6(2) . . ?
N23 Cr1 N21 87.8(2) . . ?
N23 Cr1 N25 86.1(2) . . ?
N25 Cr1 N21 173.5(2) . . ?
C1 N1 Cr1 118.2(5) . . ?
C5 N1 Cr1 124.7(5) . . ?
C5 N1 C1 116.7(6) . . ?
C6 N2 C5 123.8(6) . . ?
C6 N3 Cr1 124.7(5) . . ?
C13 N3 Cr1 125.7(5) . . ?
C13 N3 C6 108.5(6) . . ?
C13 N4 C14 124.9(6) . . ?
C14 N5 Cr1 124.4(5) . . ?
C14 N5 C18 116.8(6) . . ?
C18 N5 Cr1 117.6(5) . . ?
C21 N21 Cr1 117.7(5) . . ?
C21 N21 C25 117.5(6) . . ?
C25 N21 Cr1 123.2(5) . . ?
C26 N22 C25 124.2(6) . . ?
C26 N23 Cr1 125.7(5) . . ?
C26 N23 C33 107.8(6) . . ?
C33 N23 Cr1 125.1(5) . . ?
C33 N24 C34 124.4(7) . . ?
C34 N25 Cr1 123.5(5) . . ?
C38 N25 Cr1 118.5(5) . . ?
C38 N25 C34 117.5(6) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.3(7) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.9(7) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(8) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
N1 C5 N2 124.5(6) . . ?
N1 C5 C4 121.0(7) . . ?
N2 C5 C4 114.5(7) . . ?
N2 C6 N3 129.3(7) . . ?
N2 C6 C7 122.0(6) . . ?
N3 C6 C7 108.7(6) . . ?
C8 C7 C6 131.6(7) . . ?
C8 C7 C12 122.3(7) . . ?
C12 C7 C6 106.1(6) . . ?
C7 C8 H8 121.3 . . ?
C7 C8 C9 117.5(7) . . ?
C9 C8 H8 121.3 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(7) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.3(7) . . ?
C12 C11 H11 121.3 . . ?
C7 C12 C11 121.5(6) . . ?
C7 C12 C13 107.7(6) . . ?
C11 C12 C13 130.7(7) . . ?
N3 C13 C12 108.9(6) . . ?
N4 C13 N3 129.2(7) . . ?
N4 C13 C12 121.8(7) . . ?
N5 C14 N4 123.1(6) . . ?
N5 C14 C15 120.9(6) . . ?
C15 C14 N4 115.9(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(7) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.4(7) . . ?
C17 C16 H16 120.8 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.5(7) . . ?
C18 C17 H17 120.7 . . ?
N5 C18 C17 123.8(7) . . ?
N5 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
N21 C21 H21 118.2 . . ?
N21 C21 C22 123.7(7) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.9(7) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
N21 C25 N22 124.1(6) . . ?
N21 C25 C24 120.3(7) . . ?
N22 C25 C24 115.4(6) . . ?
N22 C26 N23 129.3(6) . . ?
N22 C26 C27 120.3(6) . . ?
N23 C26 C27 110.5(6) . . ?
C28 C27 C26 133.3(7) . . ?
C28 C27 C32 120.5(7) . . ?
C32 C27 C26 106.2(6) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.3(8) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(7) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(7) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.9(7) . . ?
C32 C31 H31 121.1 . . ?
C27 C32 C33 106.4(6) . . ?
C31 C32 C27 121.3(7) . . ?
C31 C32 C33 132.3(7) . . ?
N23 C33 C32 109.1(6) . . ?
N24 C33 N23 128.4(7) . . ?
N24 C33 C32 122.4(6) . . ?
N24 C34 N25 124.5(7) . . ?
N24 C34 C35 116.1(7) . . ?
N25 C34 C35 119.4(7) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.1(8) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 118.0(7) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 120.9 . . ?
C38 C37 C36 118.1(7) . . ?
C38 C37 H37 120.9 . . ?
N25 C38 C37 124.4(7) . . ?
N25 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
F41 P41 F42 90.5(4) . . ?
F41 P41 F43 89.2(3) . . ?
F41 P41 F45 92.8(4) . . ?
F41 P41 F46 177.8(3) . . ?
F42 P41 F43 88.4(3) . . ?
F42 P41 F45 90.6(4) . . ?
F42 P41 F46 89.4(4) . . ?
F43 P41 F46 88.6(3) . . ?
F44 P41 F41 91.5(4) . . ?
F44 P41 F42 177.8(4) . . ?
F44 P41 F43 90.8(3) . . ?
F44 P41 F45 90.1(4) . . ?
F44 P41 F46 88.5(3) . . ?
F45 P41 F43 177.8(4) . . ?
F45 P41 F46 89.4(4) . . ?
C51 O51 C53 111.0(14) . . ?
O51 C51 H51A 109.6 . . ?
O51 C51 H51B 109.6 . . ?
O51 C51 C52 110(2) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
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 . . ?
O51 C53 H53A 109.7 . . ?
O51 C53 H53B 109.7 . . ?
O51 C53 C54 110.0(17) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
Cr1 N1 C1 C2 165.8(6) . . . . ?
Cr1 N1 C5 N2 15.5(10) . . . . ?
Cr1 N1 C5 C4 -166.1(6) . . . . ?
Cr1 N3 C6 N2 -10.9(11) . . . . ?
Cr1 N3 C6 C7 168.5(4) . . . . ?
Cr1 N3 C13 N4 8.7(11) . . . . ?
Cr1 N3 C13 C12 -169.3(4) . . . . ?
Cr1 N5 C14 N4 26.1(10) . . . . ?
Cr1 N5 C14 C15 -158.4(5) . . . . ?
Cr1 N5 C18 C17 161.9(6) . . . . ?
Cr1 N21 C21 C22 161.5(6) . . . . ?
Cr1 N21 C25 N22 26.8(9) . . . . ?
Cr1 N21 C25 C24 -158.6(5) . . . . ?
Cr1 N23 C26 N22 9.5(10) . . . . ?
Cr1 N23 C26 C27 -169.7(5) . . . . ?
Cr1 N23 C33 N24 -10.5(11) . . . . ?
Cr1 N23 C33 C32 168.9(4) . . . . ?
Cr1 N25 C34 N24 18.1(10) . . . . ?
Cr1 N25 C34 C35 -163.6(6) . . . . ?
Cr1 N25 C38 C37 166.4(6) . . . . ?
N1 C1 C2 C3 3.0(12) . . . . ?
N2 C6 C7 C8 -1.0(12) . . . . ?
N2 C6 C7 C12 -179.6(7) . . . . ?
N3 C6 C7 C8 179.5(8) . . . . ?
N3 C6 C7 C12 1.0(8) . . . . ?
N4 C14 C15 C16 170.8(7) . . . . ?
N5 C14 C15 C16 -5.1(11) . . . . ?
N21 C21 C22 C23 -0.6(11) . . . . ?
N22 C26 C27 C28 1.2(12) . . . . ?
N22 C26 C27 C32 -176.7(6) . . . . ?
N23 C26 C27 C28 -179.5(8) . . . . ?
N23 C26 C27 C32 2.6(8) . . . . ?
N24 C34 C35 C36 173.8(8) . . . . ?
N25 C34 C35 C36 -4.5(12) . . . . ?
C1 N1 C5 N2 -171.6(7) . . . . ?
C1 N1 C5 C4 6.9(10) . . . . ?
C1 C2 C3 C4 2.6(12) . . . . ?
C2 C3 C4 C5 -3.2(13) . . . . ?
C3 C4 C5 N1 -1.7(12) . . . . ?
C3 C4 C5 N2 176.9(7) . . . . ?
C5 N1 C1 C2 -7.6(11) . . . . ?
C5 N2 C6 N3 -11.2(12) . . . . ?
C5 N2 C6 C7 169.4(7) . . . . ?
C6 N2 C5 N1 8.0(11) . . . . ?
C6 N2 C5 C4 -170.5(7) . . . . ?
C6 N3 C13 N4 177.0(7) . . . . ?
C6 N3 C13 C12 -1.0(8) . . . . ?
C6 C7 C8 C9 -177.6(7) . . . . ?
C6 C7 C12 C11 179.4(6) . . . . ?
C6 C7 C12 C13 -1.5(7) . . . . ?
C7 C8 C9 C10 -0.7(12) . . . . ?
C7 C12 C13 N3 1.6(8) . . . . ?
C7 C12 C13 N4 -176.6(7) . . . . ?
C8 C7 C12 C11 0.6(11) . . . . ?
C8 C7 C12 C13 179.8(7) . . . . ?
C8 C9 C10 C11 -0.7(12) . . . . ?
C9 C10 C11 C12 2.0(11) . . . . ?
C10 C11 C12 C7 -2.0(11) . . . . ?
C10 C11 C12 C13 179.1(7) . . . . ?
C11 C12 C13 N3 -179.4(7) . . . . ?
C11 C12 C13 N4 2.4(12) . . . . ?
C12 C7 C8 C9 0.7(11) . . . . ?
C13 N3 C6 N2 -179.4(7) . . . . ?
C13 N3 C6 C7 0.0(8) . . . . ?
C13 N4 C14 N5 -6.8(11) . . . . ?
C13 N4 C14 C15 177.4(7) . . . . ?
C14 N4 C13 N3 -12.4(12) . . . . ?
C14 N4 C13 C12 165.4(6) . . . . ?
C14 N5 C18 C17 -6.2(11) . . . . ?
C14 C15 C16 C17 -1.9(12) . . . . ?
C15 C16 C17 C18 4.6(11) . . . . ?
C16 C17 C18 N5 -0.5(12) . . . . ?
C18 N5 C14 N4 -166.7(7) . . . . ?
C18 N5 C14 C15 8.9(10) . . . . ?
C21 N21 C25 N22 -167.8(6) . . . . ?
C21 N21 C25 C24 6.8(10) . . . . ?
C21 C22 C23 C24 3.9(12) . . . . ?
C22 C23 C24 C25 -1.7(12) . . . . ?
C23 C24 C25 N21 -3.8(11) . . . . ?
C23 C24 C25 N22 171.3(7) . . . . ?
C25 N21 C21 C22 -4.7(10) . . . . ?
C25 N22 C26 N23 -13.6(12) . . . . ?
C25 N22 C26 C27 165.6(6) . . . . ?
C26 N22 C25 N21 -6.8(11) . . . . ?
C26 N22 C25 C24 178.3(7) . . . . ?
C26 N23 C33 N24 -177.6(7) . . . . ?
C26 N23 C33 C32 1.8(7) . . . . ?
C26 C27 C28 C29 -179.7(8) . . . . ?
C26 C27 C32 C31 179.8(6) . . . . ?
C26 C27 C32 C33 -1.4(7) . . . . ?
C27 C28 C29 C30 0.8(12) . . . . ?
C27 C32 C33 N23 -0.2(8) . . . . ?
C27 C32 C33 N24 179.2(7) . . . . ?
C28 C27 C32 C31 1.5(11) . . . . ?
C28 C27 C32 C33 -179.7(7) . . . . ?
C28 C29 C30 C31 0.8(12) . . . . ?
C29 C30 C31 C32 -1.2(11) . . . . ?
C30 C31 C32 C27 0.1(11) . . . . ?
C30 C31 C32 C33 -178.4(7) . . . . ?
C31 C32 C33 N23 178.5(7) . . . . ?
C31 C32 C33 N24 -2.2(12) . . . . ?
C32 C27 C28 C29 -2.0(11) . . . . ?
C33 N23 C26 N22 176.5(7) . . . . ?
C33 N23 C26 C27 -2.7(8) . . . . ?
C33 N24 C34 N25 7.1(11) . . . . ?
C33 N24 C34 C35 -171.2(7) . . . . ?
C34 N24 C33 N23 -12.1(12) . . . . ?
C34 N24 C33 C32 168.6(6) . . . . ?
C34 N25 C38 C37 -5.7(11) . . . . ?
C34 C35 C36 C37 -1.8(13) . . . . ?
C35 C36 C37 C38 4.3(12) . . . . ?
C36 C37 C38 N25 -0.6(12) . . . . ?
C38 N25 C34 N24 -170.1(7) . . . . ?
C38 N25 C34 C35 8.1(10) . . . . ?
C51 O51 C53 C54 -179.9(18) . . . . ?
C53 O51 C51 C52 -179(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id NKS167
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.925
_oxdiff_exptl_absorpt_empirical_full_min 0.523
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.665(2) 6391 32553 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.335(2) 6398 32553 nmt -1.0006 0.0001 -0.0004 -0.0002 -1.0003 0.0000 0.1319
-0.0051 0.9988

_twin_special_details            
;
Component 2 rotated by -179.9836° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.07 -0.00 1.00] (direct)
;
