#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/34/7043474.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7043474
loop_
_publ_author_name
'Zare, Davood'
'Doistau, Benjamin'
'Nozary, Homayoun'
'Besnard, Céline'
'Guénée, Laure'
'Suffren, Yan'
'Pelé, Anne-Laure'
'Hauser, Andreas'
'Piguet, Claude'
_publ_section_title
;
 CrIII as an alternative to RuII in metallo-supramolecular chemistry
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01747B
_journal_year                    2017
_chemical_formula_moiety         'C62 H42 Cr2 N12, 6(F6 P), 10(C2 H3 N)'
_chemical_formula_sum            'C82 H72 Cr2 F36 N22 P6'
_chemical_formula_weight         2339.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                104.2876(14)
_cell_angle_beta                 90.8897(12)
_cell_angle_gamma                104.2657(14)
_cell_formula_units_Z            1
_cell_length_a                   10.18638(16)
_cell_length_b                   12.5709(2)
_cell_length_c                   21.0644(3)
_cell_measurement_reflns_used    18649
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      73.4740
_cell_measurement_theta_min      3.7210
_cell_volume                     2524.92(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  41.00   1.00    3.00    --   52.00  80.00 -94.64   26
  2  ω     32.00  58.00   1.00    3.00    --   68.00  76.00 -66.74   26
  3  ω     36.00  88.00   1.00    3.00    --   72.00  77.00 -37.99   52
  4  ω    103.00 145.00   1.00    3.00    --   68.00  76.00 -66.74   42
  5  ω    100.00 169.00   1.00    7.00    --  110.40 111.00 -60.00   69
  6  ω    116.00 143.00   1.00    7.00    --  110.40  61.00  30.00   27
  7  ω    113.00 144.00   1.00    7.00    --  110.40  77.00  60.00   31
  8  ω    100.00 177.00   1.00    7.00    --  110.40 111.00 -30.00   77
  9  ω    108.00 178.00   1.00    7.00    --  110.40  77.00-150.00   70
 10  ω    113.00 149.00   1.00    7.00    --  110.40  77.00-180.00   36
 11  ω     95.00 151.00   1.00    3.00    --   68.00  75.00-116.42   56
 12  ω     78.00 125.00   1.00    3.00    --   72.00  77.00-177.68   47
 13  ω     78.00 105.00   1.00    7.00    --  110.40  61.00-120.00   27
 14  ω     77.00 109.00   1.00    7.00    --  110.40  61.00-150.00   32
 15  ω     74.00 106.00   1.00    7.00    --  110.40  77.00-180.00   32
 16  ω     74.00 147.00   1.00    7.00    --  110.40  77.00-120.00   73
 17  ω     74.00 132.00   1.00    7.00    --  110.40  77.00 -60.00   58
 18  ω     79.00 108.00   1.00    7.00    --  110.40  61.00   0.00   29
 19  ω     77.00 105.00   1.00    7.00    --  110.40  61.00  60.00   28
 20  ω     77.00 106.00   1.00    7.00    --  110.40  61.00  30.00   29
 21  ω     74.00 177.00   1.00    7.00    --  110.40  77.00  90.00  103
 22  ω     94.00 143.00   1.00    3.00    --   60.00  75.00 131.74   49
 23  ω     77.00 103.00   1.00    7.00    --  110.40  61.00 120.00   26
 24  ω     78.00 110.00   1.00    7.00    --  110.40  61.00  90.00   32
 25  ω     74.00 148.00   1.00    7.00    --  110.40  77.00 120.00   74
 26  ω     74.00 177.00   1.00    7.00    --  110.40  77.00 150.00  103
 27  ω     74.00 114.00   1.00    7.00    --  110.40  77.00   0.00   40
 28  ω     74.00 100.00   1.00    7.00    --  110.40  77.00 -30.00   26
 29  ω     74.00 174.00   1.00    7.00    --  110.40  77.00 -90.00  100
 30  ω     74.00 177.00   1.00    7.00    --  110.40  77.00  30.00  103
 31  ω     74.00 100.00   1.00    7.00    --  110.40  77.00  60.00   26
 32  ω     57.00 120.00   1.00    3.00    --   37.56 178.00 150.00   63
 33  ω     63.00 128.00   1.00    3.00    --   37.56 178.00  60.00   65
 34  ω     34.00  61.00   1.00    3.00    --   68.00  75.00-116.42   27
 35  ω     33.00  60.00   1.00    3.00    --   68.00  76.00-156.95   27
 36  ω     36.00  76.00   1.00    3.00    --   72.00  77.00-177.68   40
 37  ω     74.00 101.00   1.00    7.00    --  110.40  77.00-150.00   27
 38  ω     19.00  44.00   1.00    3.00    --   56.00  81.00-177.70   25
 39  ω     -3.00  23.00   1.00    3.00    --   40.00  96.00-104.08   26
 40  ω     19.00  44.00   1.00    3.00    --   56.00  82.00 -19.02   25
 41  ω     19.00  44.00   1.00    3.00    --   56.00  81.00  12.17   25
 42  ω     26.00  51.00   1.00    3.00    --   60.00  74.00  38.47   25
 43  ω     28.00 146.00   1.00    3.00    --   64.00  75.00  62.88  118
 44  ω     24.00  62.00   1.00    3.00    --   60.00  75.00 131.74   38
 45  ω     19.00  44.00   1.00    3.00    --   56.00  81.00 149.97   25
 46  ω     19.00  44.00   1.00    3.00    --   56.00  80.00  90.98   25
 47  ω      5.00  30.00   1.00    3.00    --   44.00  87.00  89.91   25
 48  ω    -74.00  25.00   1.00    3.00    --  -37.56  77.00-150.00   99
 49  ω   -109.00  -5.00   1.00    3.00    --  -37.56 -57.00 120.00  104
 50  ω   -114.00  -5.00   1.00    3.00    --  -37.56 -57.00   0.00  109
 51  ω   -115.00  -5.00   1.00    3.00    --  -37.56 -57.00-120.00  110
 52  ω     23.00  93.00   1.00    7.00    --  110.40 -94.00 -60.00   70
 53  ω     28.00  98.00   1.00    7.00    --  110.40 -94.00   0.00   70
 54  ω     28.00  96.00   1.00    7.00    --  110.40 -94.00  60.00   68
 55  ω     29.00 113.00   1.00    7.00    --  110.40-111.00 150.00   84
 56  ω     30.00 115.00   1.00    7.00    --  110.40-111.00 -90.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0350483000
_diffrn_orient_matrix_UB_12      -0.0720441000
_diffrn_orient_matrix_UB_13      -0.0716226000
_diffrn_orient_matrix_UB_21      0.0189041000
_diffrn_orient_matrix_UB_22      0.1091948000
_diffrn_orient_matrix_UB_23      -0.0234687000
_diffrn_orient_matrix_UB_31      0.1514188000
_diffrn_orient_matrix_UB_32      0.0046493000
_diffrn_orient_matrix_UB_33      -0.0072840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39775
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.717
_diffrn_reflns_theta_min         3.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.679
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0518
_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)+(0.0864P)²+1.1927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8681
_reflns_number_total             10061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01747b2.cif
_cod_data_source_block           14
_cod_database_code               7043474
_chemical_oxdiff_formula         'Cr2 N12 P6 F36 C65 h30'
_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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N48B-C47B = N48A-C47A
 1.16 with sigma of 0.02
 C47A-C46A = C47B-C46B
 1.45 with sigma of 0.02
 N45B-C44B = N45A-C44A
 1.16 with sigma of 0.02
 C44A-C43A = C44B-C43B
 1.45 with sigma of 0.02
 N54A-C53A = N54B_$2-C53B_$2
 1.16 with sigma of 0.02
 C53B-C52B = C53A_$2-C52A_$2
 1.45 with sigma of 0.02
 N48A-C46A
 2.61 with sigma of 0.04
 N48B-C46B
 2.61 with sigma of 0.04
 N45A-C43A
 2.61 with sigma of 0.04
 C43B-N45B
 2.61 with sigma of 0.04
 N54A-C52A
 2.61 with sigma of 0.04
 N54B-C52B
 2.61 with sigma of 0.04
 F12A-F10A \\sim F12A-F14A \\sim F12A-F13A \\sim F12A-F11A \\sim F10A-F14A
\\sim F10A-F11A \\sim F10A-
 F9A \\sim F14A-F13A \\sim F14A-F9A \\sim F13A-F11A \\sim F11A-F9A
 with sigma of 0.04
 P8A-F12A \\sim P8A-F10A \\sim P8A-F14A \\sim P8A-F13A \\sim P8A-F11A \\sim
P8A-F9A
 with sigma of 0.02
 F9B-F11B \\sim F9B-F13B \\sim F9B-F10B \\sim F9B-F14B \\sim F11B-F13B \\sim
F11B-F10B \\sim F13B-F14B
 \\sim F13B-F12B \\sim F10B-F14B \\sim F14B-F12B
 with sigma of 0.04
 P8B-F9B \\sim P8B-F11B \\sim P8B-F13B \\sim P8B-F10B \\sim P8B-F14B \\sim
P8B-F12B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C46A) = Uanis(C46B)
Uanis(C43A) = Uanis(C43B)
Uanis(N54B) = Uanis(N54A)
Uanis(C53B) = Uanis(C53A)
Uanis(C52B) = Uanis(C52A)
Uanis(F12B) = Uanis(F12A)
4. Rigid body (RIGU) restrains
 N48A, C46A, C47A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N48B, C46B, C47B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N45B, C43B, C44B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N45A, C43A, C44A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N54B, C52B, C53B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N54A, C52A, C53A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P8B, F9B, F10B, F11B, F12B, F13B, F14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P8A, F9A, F10A, F11A, F12A, F13A, F14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N48B)=Sof(C46B)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C47B)=1-FVAR(1)
 Sof(N48A)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=Sof(C47A)=FVAR(1)
 Sof(N45B)=Sof(C43B)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44B)=1-FVAR(2)
 Sof(N45A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=FVAR(2)
 Sof(P8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=Sof(F13B)=Sof(F14B)=1-FVAR(3)
 Sof(P8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=FVAR(3)
 Sof(N54B)=Sof(C52B)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53B)=1-FVAR(4)
 Sof(N54A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53A)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37)
6.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C46A(H46D,H46E,H46F), C46B(H46A,H46B,H46C), C43B(H43A,
 H43B,H43C), C43A(H43D,H43E,H43F), C52A(H52D,H52E,H52F), C52B(H52A,H52B,H52C),
 C49(H49A,H49B,H49C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.670
_oxdiff_exptl_absorpt_empirical_full_min 0.499
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.43667(4) 0.66436(3) 0.77025(2) 0.03843(12) Uani 1 1 d . . . . .
N1 N 0.5122(2) 0.79178(18) 0.72460(10) 0.0430(4) Uani 1 1 d . . . . .
N2 N 0.31443(18) 0.61450(16) 0.68813(8) 0.0345(4) Uani 1 1 d . . . . .
N3 N 0.3095(2) 0.51541(18) 0.78083(9) 0.0426(4) Uani 1 1 d . . . . .
N4 N 0.3285(2) 0.76003(19) 0.83031(10) 0.0459(5) Uani 1 1 d . . . . .
N5 N 0.5554(2) 0.71733(19) 0.85377(10) 0.0475(5) Uani 1 1 d . . . . .
N6 N 0.5922(2) 0.5865(2) 0.74531(11) 0.0493(5) Uani 1 1 d . . . . .
C7 C 0.6189(3) 0.8831(2) 0.74814(15) 0.0550(7) Uani 1 1 d . . . . .
H7 H 0.6655 0.8915 0.7892 0.066 Uiso 1 1 calc R . . . .
C8 C 0.6615(3) 0.9640(3) 0.71395(17) 0.0648(8) Uani 1 1 d . . . . .
H8 H 0.7367 1.0273 0.7314 0.078 Uiso 1 1 calc R . . . .
C9 C 0.5948(3) 0.9528(3) 0.65471(17) 0.0635(8) Uani 1 1 d . . . . .
H9 H 0.6237 1.0082 0.6308 0.076 Uiso 1 1 calc R . . . .
C10 C 0.4848(3) 0.8601(2) 0.62998(14) 0.0512(6) Uani 1 1 d . . . . .
H10 H 0.4373 0.8510 0.5890 0.061 Uiso 1 1 calc R . . . .
C11 C 0.4457(2) 0.7813(2) 0.66606(11) 0.0405(5) Uani 1 1 d . . . . .
C12 C 0.3294(2) 0.68039(19) 0.64564(10) 0.0360(4) Uani 1 1 d . . . . .
C13 C 0.2415(2) 0.6514(2) 0.59030(11) 0.0392(5) Uani 1 1 d . . . . .
H13 H 0.2519 0.6979 0.5604 0.047 Uiso 1 1 calc R . . . .
C14 C 0.1362(2) 0.5517(2) 0.57913(10) 0.0390(5) Uani 1 1 d . . . . .
C15 C 0.0416(3) 0.5168(2) 0.52289(12) 0.0440(5) Uani 1 1 d . . . . .
C16 C 0.1227(2) 0.4840(2) 0.62347(11) 0.0394(5) Uani 1 1 d . . . . .
H16 H 0.0527 0.4154 0.6159 0.047 Uiso 1 1 calc R . . . .
C17 C 0.2131(2) 0.51907(19) 0.67827(10) 0.0355(4) Uani 1 1 d . . . . .
C18 C 0.2105(2) 0.4614(2) 0.73147(11) 0.0388(5) Uani 1 1 d . . . . .
C19 C 0.1158(3) 0.3629(2) 0.73250(13) 0.0496(6) Uani 1 1 d . . . . .
H19 H 0.0481 0.3261 0.6971 0.060 Uiso 1 1 calc R . . . .
C20 C 0.1209(3) 0.3181(3) 0.78612(15) 0.0636(8) Uani 1 1 d . . . . .
H20 H 0.0548 0.2516 0.7887 0.076 Uiso 1 1 calc R . . . .
C21 C 0.2228(4) 0.3711(3) 0.83539(15) 0.0704(9) Uani 1 1 d . . . . .
H21 H 0.2296 0.3402 0.8718 0.084 Uiso 1 1 calc R . . . .
C22 C 0.3149(3) 0.4691(3) 0.83173(13) 0.0579(7) Uani 1 1 d . . . . .
H22 H 0.3848 0.5055 0.8662 0.069 Uiso 1 1 calc R . . . .
C23 C 0.2099(3) 0.7769(3) 0.81341(14) 0.0554(6) Uani 1 1 d . . . . .
H23 H 0.1722 0.7470 0.7691 0.066 Uiso 1 1 calc R . . . .
C24 C 0.1404(4) 0.8372(3) 0.85908(17) 0.0676(8) Uani 1 1 d . . . . .
H24 H 0.0564 0.8494 0.8465 0.081 Uiso 1 1 calc R . . . .
C25 C 0.1967(4) 0.8792(3) 0.92366(17) 0.0758(10) Uani 1 1 d . . . . .
H25 H 0.1498 0.9189 0.9560 0.091 Uiso 1 1 calc R . . . .
C26 C 0.3187(4) 0.8638(3) 0.94099(15) 0.0684(8) Uani 1 1 d . . . . .
H26 H 0.3574 0.8929 0.9851 0.082 Uiso 1 1 calc R . . . .
C27 C 0.3850(3) 0.8054(2) 0.89352(13) 0.0544(6) Uani 1 1 d . . . . .
C28 C 0.5180(3) 0.7854(2) 0.90561(13) 0.0540(7) Uani 1 1 d . . . . .
C29 C 0.6042(4) 0.8290(3) 0.96333(15) 0.0695(9) Uani 1 1 d . . . . .
H29 H 0.5801 0.8785 1.0006 0.083 Uiso 1 1 calc R . . . .
C30 C 0.7251(4) 0.7988(3) 0.96503(17) 0.0739(10) Uani 1 1 d . . . . .
H30 H 0.7850 0.8286 1.0039 0.089 Uiso 1 1 calc R . . . .
C31 C 0.7608(3) 0.7267(3) 0.91207(16) 0.0656(8) Uani 1 1 d . . . . .
H31 H 0.8437 0.7053 0.9139 0.079 Uiso 1 1 calc R . . . .
C32 C 0.6726(3) 0.6858(3) 0.85577(14) 0.0543(7) Uani 1 1 d . . . . .
C33 C 0.6904(3) 0.6060(3) 0.79460(14) 0.0558(7) Uani 1 1 d . . . . .
C34 C 0.7931(3) 0.5512(4) 0.7857(2) 0.0787(10) Uani 1 1 d . . . . .
H34 H 0.8611 0.5652 0.8203 0.094 Uiso 1 1 calc R . . . .
C35 C 0.7961(4) 0.4754(4) 0.7258(2) 0.0887(12) Uani 1 1 d . . . . .
H35 H 0.8650 0.4358 0.7196 0.106 Uiso 1 1 calc R . . . .
C36 C 0.6999(4) 0.4578(4) 0.6759(2) 0.0794(10) Uani 1 1 d . . . . .
H36 H 0.7021 0.4075 0.6343 0.095 Uiso 1 1 calc R . . . .
C37 C 0.5990(3) 0.5149(3) 0.68721(15) 0.0587(7) Uani 1 1 d . . . . .
H37 H 0.5319 0.5031 0.6525 0.070 Uiso 1 1 calc R . . . .
P8A P -0.0594(7) 0.0889(6) 0.8850(3) 0.0687(16) Uani 0.502(5) 1 d D U . A 1
F9A F -0.1288(10) -0.0420(7) 0.8473(4) 0.095(2) Uani 0.502(5) 1 d D U . A 1
F10A F -0.1885(8) 0.0951(9) 0.9217(5) 0.113(3) Uani 0.502(5) 1 d D U . A 1
F11A F -0.0007(12) 0.0443(9) 0.9401(5) 0.106(3) Uani 0.502(5) 1 d D U . A 1
F12A F 0.0165(7) 0.2136(5) 0.9195(3) 0.0997(12) Uani 0.502(5) 1 d D U . A 1
F13A F 0.0725(8) 0.0820(8) 0.8458(4) 0.091(2) Uani 0.502(5) 1 d D U . A 1
F14A F -0.1178(14) 0.1265(10) 0.8263(5) 0.081(3) Uani 0.502(5) 1 d D U . A 1
P8B P 0.9350(6) 0.0755(5) 0.8863(3) 0.0530(11) Uani 0.498(5) 1 d D U . A 2
F9B F 0.9042(9) -0.0323(7) 0.8264(3) 0.085(2) Uani 0.498(5) 1 d D U . A 2
F10B F 0.7823(7) 0.0408(7) 0.9052(4) 0.0857(19) Uani 0.498(5) 1 d D U . A 2
F11B F 0.9777(10) 0.0059(8) 0.9330(4) 0.079(2) Uani 0.498(5) 1 d D U . A 2
F12B F 0.9651(7) 0.1829(5) 0.9497(3) 0.0997(12) Uani 0.498(5) 1 d D U . A 2
F13B F 1.0866(7) 0.1148(9) 0.8711(4) 0.100(3) Uani 0.498(5) 1 d D U . A 2
F14B F 0.8871(15) 0.1504(11) 0.8426(6) 0.093(3) Uani 0.498(5) 1 d D U . A 2
P1 P 0.83440(9) 0.16164(6) 0.55639(4) 0.0604(2) Uani 1 1 d . . . . .
F2 F 0.6755(2) 0.1184(2) 0.54729(13) 0.0969(7) Uani 1 1 d . . . . .
F3 F 0.8297(3) 0.2866(2) 0.55637(15) 0.1033(8) Uani 1 1 d . . . . .
F4 F 0.8291(3) 0.1946(2) 0.63374(11) 0.1003(8) Uani 1 1 d . . . . .
F5 F 0.9985(2) 0.2039(2) 0.56688(13) 0.0951(7) Uani 1 1 d . . . . .
F6 F 0.8406(3) 0.03848(19) 0.55728(15) 0.1069(8) Uani 1 1 d . . . . .
F7 F 0.8388(3) 0.1333(3) 0.47930(12) 0.1211(10) Uani 1 1 d . . . . .
P19 P 0.5000 0.5000 1.0000 0.0799(4) Uani 1 2 d S T P . .
F20 F 0.3524(3) 0.4163(2) 0.97571(12) 0.1058(9) Uani 1 1 d . . . . .
F21 F 0.4535(3) 0.59587(19) 0.97582(11) 0.0990(8) Uani 1 1 d . . . . .
F22 F 0.5504(3) 0.4596(3) 0.92942(12) 0.1102(9) Uani 1 1 d . . . . .
N42 N 0.0539(5) 0.5858(4) 0.9056(3) 0.1265(17) Uani 1 1 d . . . . .
C40 C 0.1684(6) 0.6232(6) 1.0241(3) 0.127(2) Uani 1 1 d . . . . .
H40A H 0.2186 0.5660 1.0244 0.190 Uiso 1 1 calc GR . . . .
H40B H 0.0980 0.6177 1.0552 0.190 Uiso 1 1 calc GR . . . .
H40C H 0.2312 0.6991 1.0370 0.190 Uiso 1 1 calc GR . . . .
C41 C 0.1045(5) 0.6032(5) 0.9575(3) 0.1078(16) Uani 1 1 d . . . . .
P15 P 0.5000 0.5000 0.5000 0.0532(2) Uani 1 2 d S T P . .
F16 F 0.4567(2) 0.38361(18) 0.44424(10) 0.0803(6) Uani 1 1 d . . . . .
F17 F 0.3955(2) 0.44763(17) 0.54705(9) 0.0693(5) Uani 1 1 d . . . . .
F18 F 0.6160(2) 0.4572(2) 0.52939(10) 0.0809(6) Uani 1 1 d . . . . .
N48A N 0.287(3) 0.969(3) 0.7254(14) 0.141(6) Uani 0.53(6) 1 d D U . B 1
N48B N 0.232(4) 0.917(4) 0.701(2) 0.142(11) Uani 0.47(6) 1 d D U . B 2
C46A C 0.087(5) 1.022(4) 0.677(2) 0.120(3) Uani 0.53(6) 1 d D U . B 1
H46D H 0.0620 0.9761 0.6313 0.179 Uiso 0.53(6) 1 calc GR . . B 1
H46E H 0.1101 1.1031 0.6771 0.179 Uiso 0.53(6) 1 calc GR . . B 1
H46F H 0.0096 1.0063 0.7031 0.179 Uiso 0.53(6) 1 calc GR . . B 1
C46B C 0.079(5) 1.040(4) 0.676(3) 0.120(3) Uani 0.47(6) 1 d D U . B 2
H46A H 0.0883 1.0474 0.6313 0.179 Uiso 0.47(6) 1 calc GR . . B 2
H46B H 0.1064 1.1158 0.7071 0.179 Uiso 0.47(6) 1 calc GR . . B 2
H46C H -0.0160 1.0041 0.6812 0.179 Uiso 0.47(6) 1 calc GR . . B 2
C47A C 0.202(3) 0.996(3) 0.7035(17) 0.114(7) Uani 0.53(6) 1 d D U . B 1
C47B C 0.165(3) 0.971(2) 0.6906(14) 0.087(5) Uani 0.47(6) 1 d D U . B 2
N45B N 0.106(4) 0.2635(18) 0.3012(9) 0.142(10) Uani 0.38(3) 1 d D U . C 2
C43B C 0.156(4) 0.239(4) 0.4153(14) 0.092(4) Uani 0.38(3) 1 d D U . C 2
H43A H 0.1484 0.3020 0.4520 0.139 Uiso 0.38(3) 1 calc GR . . C 2
H43B H 0.2495 0.2316 0.4160 0.139 Uiso 0.38(3) 1 calc GR . . C 2
H43C H 0.0939 0.1683 0.4194 0.139 Uiso 0.38(3) 1 calc GR . . C 2
C44B C 0.121(3) 0.261(3) 0.3546(12) 0.095(6) Uani 0.38(3) 1 d D U . C 2
N45A N 0.0253(17) 0.2810(9) 0.3146(6) 0.117(4) Uani 0.62(3) 1 d D U . C 1
C43A C 0.129(2) 0.256(2) 0.4190(8) 0.092(4) Uani 0.62(3) 1 d D U . C 1
H43D H 0.0579 0.2554 0.4497 0.139 Uiso 0.62(3) 1 calc GR . . C 1
H43E H 0.2068 0.3214 0.4372 0.139 Uiso 0.62(3) 1 calc GR . . C 1
H43F H 0.1581 0.1858 0.4120 0.139 Uiso 0.62(3) 1 calc GR . . C 1
C44A C 0.0769(16) 0.2655(18) 0.3573(6) 0.086(3) Uani 0.62(3) 1 d D U . C 1
N54A N 0.494(2) 0.078(2) 0.8863(13) 0.119(3) Uani 0.666(11) 1 d D U . D 1
C52A C 0.5576(15) 0.2164(9) 0.8126(5) 0.131(3) Uani 0.666(11) 1 d D U . D 1
H52D H 0.4974 0.1887 0.7720 0.196 Uiso 0.666(11) 1 calc GR . . D 1
H52E H 0.6517 0.2205 0.8019 0.196 Uiso 0.666(11) 1 calc GR . . D 1
H52F H 0.5500 0.2921 0.8359 0.196 Uiso 0.666(11) 1 calc GR . . D 1
C53A C 0.5187(10) 0.1393(10) 0.8540(5) 0.093(2) Uani 0.666(11) 1 d D U . D 1
N54B N 0.511(5) 0.059(5) 0.888(3) 0.119(3) Uani 0.334(11) 1 d D U . D 2
C52B C 0.445(3) 0.1870(18) 0.8181(10) 0.131(3) Uani 0.334(11) 1 d D U . D 2
H52A H 0.4519 0.1553 0.7712 0.196 Uiso 0.334(11) 1 calc GR . . D 2
H52B H 0.5153 0.2584 0.8340 0.196 Uiso 0.334(11) 1 calc GR . . D 2
H52C H 0.3550 0.2013 0.8244 0.196 Uiso 0.334(11) 1 calc GR . . D 2
C53B C 0.463(2) 0.106(2) 0.8547(11) 0.093(2) Uani 0.334(11) 1 d D U . D 2
N51 N 0.3844(5) 0.2740(4) 0.6776(3) 0.1198(15) Uani 1 1 d . . . . .
C49 C 0.3612(7) 0.1727(5) 0.5538(3) 0.1192(18) Uani 1 1 d . . . . .
H49A H 0.4270 0.2186 0.5313 0.179 Uiso 1 1 calc GR . . . .
H49B H 0.2690 0.1640 0.5355 0.179 Uiso 1 1 calc GR . . . .
H49C H 0.3787 0.0977 0.5474 0.179 Uiso 1 1 calc GR . . . .
C50 C 0.3746(5) 0.2285(4) 0.6231(3) 0.0891(11) Uani 1 1 d . . . . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0415
0 0 -1 0.0845
-1 1 0 0.2952
1 -1 0 0.1912
0 -1 0 0.1031
0 1 0 0.0791
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
N1 Cr1 N6 93.76(9) . .
N2 Cr1 N1 78.05(8) . .
N2 Cr1 N3 78.29(8) . .
N2 Cr1 N4 99.41(8) . .
N2 Cr1 N5 178.21(9) . .
N2 Cr1 N6 103.69(8) . .
N3 Cr1 N1 156.34(8) . .
N3 Cr1 N6 91.65(9) . .
N4 Cr1 N1 92.39(9) . .
N4 Cr1 N3 91.60(9) . .
N4 Cr1 N6 156.85(9) . .
N5 Cr1 N1 101.79(8) . .
N5 Cr1 N3 101.86(8) . .
N5 Cr1 N4 78.81(9) . .
N5 Cr1 N6 78.09(9) . .
C7 N1 Cr1 125.90(19) . .
C7 N1 C11 118.6(2) . .
C11 N1 Cr1 115.51(15) . .
C12 N2 Cr1 119.47(15) . .
C17 N2 Cr1 118.95(14) . .
C17 N2 C12 121.45(18) . .
C18 N3 Cr1 115.49(15) . .
C22 N3 Cr1 126.32(18) . .
C22 N3 C18 118.2(2) . .
C23 N4 Cr1 126.00(18) . .
C23 N4 C27 119.6(2) . .
C27 N4 Cr1 114.37(19) . .
C28 N5 Cr1 118.72(19) . .
C28 N5 C32 122.1(2) . .
C32 N5 Cr1 119.12(19) . .
C33 N6 Cr1 115.4(2) . .
C37 N6 Cr1 125.65(18) . .
C37 N6 C33 118.8(2) . .
N1 C7 H7 119.2 . .
N1 C7 C8 121.6(3) . .
C8 C7 H7 119.2 . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.1 . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.5(3) . .
C10 C9 H9 120.3 . .
C9 C10 H10 120.7 . .
C11 C10 C9 118.7(3) . .
C11 C10 H10 120.7 . .
N1 C11 C10 122.0(2) . .
N1 C11 C12 114.2(2) . .
C10 C11 C12 123.8(2) . .
N2 C12 C11 112.64(19) . .
N2 C12 C13 120.8(2) . .
C13 C12 C11 126.6(2) . .
C12 C13 H13 120.8 . .
C12 C13 C14 118.3(2) . .
C14 C13 H13 120.8 . .
C13 C14 C15 121.3(2) . .
C16 C14 C13 120.1(2) . .
C16 C14 C15 118.6(2) . .
C15 C15 C14 176.6(4) 2_566 .
C14 C16 H16 120.8 . .
C17 C16 C14 118.4(2) . .
C17 C16 H16 120.8 . .
N2 C17 C16 120.9(2) . .
N2 C17 C18 113.31(18) . .
C16 C17 C18 125.8(2) . .
N3 C18 C17 113.9(2) . .
N3 C18 C19 122.2(2) . .
C19 C18 C17 123.9(2) . .
C18 C19 H19 120.6 . .
C18 C19 C20 118.8(2) . .
C20 C19 H19 120.6 . .
C19 C20 H20 120.4 . .
C21 C20 C19 119.1(3) . .
C21 C20 H20 120.4 . .
C20 C21 H21 120.2 . .
C20 C21 C22 119.6(3) . .
C22 C21 H21 120.2 . .
N3 C22 C21 122.1(2) . .
N3 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
N4 C23 H23 119.3 . .
N4 C23 C24 121.5(3) . .
C24 C23 H23 119.3 . .
C23 C24 H24 120.9 . .
C23 C24 C25 118.3(3) . .
C25 C24 H24 120.9 . .
C24 C25 H25 119.7 . .
C26 C25 C24 120.6(3) . .
C26 C25 H25 119.7 . .
C25 C26 H26 120.5 . .
C25 C26 C27 118.9(3) . .
C27 C26 H26 120.5 . .
N4 C27 C26 121.1(3) . .
N4 C27 C28 114.7(2) . .
C26 C27 C28 124.1(3) . .
N5 C28 C27 113.1(2) . .
N5 C28 C29 119.4(3) . .
C29 C28 C27 127.4(3) . .
C28 C29 H29 120.8 . .
C30 C29 C28 118.5(3) . .
C30 C29 H29 120.8 . .
C29 C30 H30 119.2 . .
C31 C30 C29 121.5(3) . .
C31 C30 H30 119.2 . .
C30 C31 H31 121.0 . .
C30 C31 C32 118.1(3) . .
C32 C31 H31 121.0 . .
N5 C32 C31 120.3(3) . .
N5 C32 C33 113.1(2) . .
C31 C32 C33 126.5(3) . .
N6 C33 C32 114.0(2) . .
N6 C33 C34 120.8(3) . .
C34 C33 C32 125.2(3) . .
C33 C34 H34 120.3 . .
C33 C34 C35 119.3(3) . .
C35 C34 H34 120.3 . .
C34 C35 H35 120.0 . .
C36 C35 C34 120.0(3) . .
C36 C35 H35 120.0 . .
C35 C36 H36 120.8 . .
C35 C36 C37 118.5(4) . .
C37 C36 H36 120.8 . .
N6 C37 C36 122.5(3) . .
N6 C37 H37 118.7 . .
C36 C37 H37 118.7 . .
F10A P8A F9A 90.2(6) . .
F10A P8A F11A 90.5(6) . .
F10A P8A F12A 93.5(5) . .
F10A P8A F13A 179.0(6) . .
F10A P8A F14A 91.3(7) . .
F11A P8A F9A 87.6(6) . .
F11A P8A F13A 90.3(6) . .
F11A P8A F14A 176.3(7) . .
F12A P8A F9A 176.2(6) . .
F12A P8A F11A 91.5(5) . .
F12A P8A F13A 87.0(5) . .
F12A P8A F14A 91.5(6) . .
F13A P8A F9A 89.3(5) . .
F14A P8A F9A 89.2(6) . .
F14A P8A F13A 87.8(7) . .
F9B P8B F10B 90.2(5) . .
F9B P8B F11B 91.0(5) . .
F9B P8B F12B 177.7(6) . .
F9B P8B F14B 91.8(6) . .
F10B P8B F12B 88.7(4) . .
F10B P8B F14B 88.3(7) . .
F11B P8B F10B 89.5(5) . .
F11B P8B F12B 86.9(5) . .
F11B P8B F14B 176.4(6) . .
F12B P8B F14B 90.2(6) . .
F13B P8B F9B 92.9(5) . .
F13B P8B F10B 176.9(6) . .
F13B P8B F11B 90.1(6) . .
F13B P8B F12B 88.3(5) . .
F13B P8B F14B 92.0(7) . .
F2 P1 F3 91.89(15) . .
F2 P1 F4 90.29(15) . .
F2 P1 F5 178.50(15) . .
F2 P1 F6 88.68(15) . .
F2 P1 F7 89.53(16) . .
F3 P1 F4 88.88(16) . .
F3 P1 F5 89.38(14) . .
F4 P1 F5 88.95(14) . .
F6 P1 F3 179.18(17) . .
F6 P1 F4 90.53(17) . .
F6 P1 F5 90.03(15) . .
F6 P1 F7 91.63(18) . .
F7 P1 F3 88.96(18) . .
F7 P1 F4 177.83(18) . .
F7 P1 F5 91.29(16) . .
F20 P19 F20 180.0 . 2_667
F21 P19 F20 89.23(13) 2_667 2_667
F21 P19 F20 90.77(13) . 2_667
F21 P19 F20 89.23(13) . .
F21 P19 F20 90.77(13) 2_667 .
F21 P19 F21 180.0 . 2_667
F22 P19 F20 90.29(16) . .
F22 P19 F20 89.71(16) . 2_667
F22 P19 F20 89.71(16) 2_667 .
F22 P19 F20 90.29(16) 2_667 2_667
F22 P19 F21 88.58(14) 2_667 2_667
F22 P19 F21 91.42(14) . 2_667
F22 P19 F21 91.42(14) 2_667 .
F22 P19 F21 88.58(14) . .
F22 P19 F22 180.0 2_667 .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
C41 C40 H40C 109.5 . .
N42 C41 C40 178.9(6) . .
F16 P15 F16 180.0 2_666 .
F16 P15 F17 90.72(11) . .
F16 P15 F17 90.72(11) 2_666 2_666
F16 P15 F17 89.28(11) . 2_666
F16 P15 F17 89.28(11) 2_666 .
F17 P15 F17 180.0 . 2_666
F18 P15 F16 90.03(12) . .
F18 P15 F16 90.03(12) 2_666 2_666
F18 P15 F16 89.97(12) . 2_666
F18 P15 F16 89.97(12) 2_666 .
F18 P15 F17 90.35(11) 2_666 2_666
F18 P15 F17 89.65(11) . 2_666
F18 P15 F17 90.35(11) . .
F18 P15 F17 89.65(11) 2_666 .
F18 P15 F18 180.00(15) . 2_666
H46D C46A H46E 109.5 . .
H46D C46A H46F 109.5 . .
H46E C46A H46F 109.5 . .
C47A C46A H46D 109.5 . .
C47A C46A H46E 109.5 . .
C47A C46A H46F 109.5 . .
H46A C46B H46B 109.5 . .
H46A C46B H46C 109.5 . .
H46B C46B H46C 109.5 . .
C47B C46B H46A 109.5 . .
C47B C46B H46B 109.5 . .
C47B C46B H46C 109.5 . .
N48A C47A C46A 176(3) . .
N48B C47B C46B 180(3) . .
H43A C43B H43B 109.5 . .
H43A C43B H43C 109.5 . .
H43B C43B H43C 109.5 . .
C44B C43B H43A 109.5 . .
C44B C43B H43B 109.5 . .
C44B C43B H43C 109.5 . .
N45B C44B C43B 167(3) . .
H43D C43A H43E 109.5 . .
H43D C43A H43F 109.5 . .
H43E C43A H43F 109.5 . .
C44A C43A H43D 109.5 . .
C44A C43A H43E 109.5 . .
C44A C43A H43F 109.5 . .
N45A C44A C43A 170.2(17) . .
H52D C52A H52E 109.5 . .
H52D C52A H52F 109.5 . .
H52E C52A H52F 109.5 . .
C53A C52A H52D 109.5 . .
C53A C52A H52E 109.5 . .
C53A C52A H52F 109.5 . .
N54A C53A C52A 177.0(14) . .
H52A C52B H52B 109.5 . .
H52A C52B H52C 109.5 . .
H52B C52B H52C 109.5 . .
C53B C52B H52A 109.5 . .
C53B C52B H52B 109.5 . .
C53B C52B H52C 109.5 . .
N54B C53B C52B 163(3) . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
N51 C50 C49 178.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N1 2.063(2) .
Cr1 N2 1.9871(18) .
Cr1 N3 2.063(2) .
Cr1 N4 2.051(2) .
Cr1 N5 1.990(2) .
Cr1 N6 2.069(2) .
N1 C7 1.353(3) .
N1 C11 1.359(3) .
N2 C12 1.349(3) .
N2 C17 1.345(3) .
N3 C18 1.357(3) .
N3 C22 1.346(3) .
N4 C23 1.334(4) .
N4 C27 1.367(3) .
N5 C28 1.335(4) .
N5 C32 1.351(4) .
N6 C33 1.363(3) .
N6 C37 1.342(4) .
C7 H7 0.9500 .
C7 C8 1.377(4) .
C8 H8 0.9500 .
C8 C9 1.370(5) .
C9 H9 0.9500 .
C9 C10 1.388(4) .
C10 H10 0.9500 .
C10 C11 1.379(4) .
C11 C12 1.474(3) .
C12 C13 1.375(3) .
C13 H13 0.9500 .
C13 C14 1.400(3) .
C14 C15 1.422(3) .
C14 C16 1.398(3) .
C15 C15 1.194(5) 2_566
C16 H16 0.9500 .
C16 C17 1.375(3) .
C17 C18 1.475(3) .
C18 C19 1.374(3) .
C19 H19 0.9500 .
C19 C20 1.386(4) .
C20 H20 0.9500 .
C20 C21 1.372(4) .
C21 H21 0.9500 .
C21 C22 1.372(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C23 C24 1.388(4) .
C24 H24 0.9500 .
C24 C25 1.390(5) .
C25 H25 0.9500 .
C25 C26 1.361(5) .
C26 H26 0.9500 .
C26 C27 1.378(4) .
C27 C28 1.466(4) .
C28 C29 1.397(4) .
C29 H29 0.9500 .
C29 C30 1.378(6) .
C30 H30 0.9500 .
C30 C31 1.369(5) .
C31 H31 0.9500 .
C31 C32 1.384(4) .
C32 C33 1.469(5) .
C33 C34 1.380(5) .
C34 H34 0.9500 .
C34 C35 1.386(6) .
C35 H35 0.9500 .
C35 C36 1.365(5) .
C36 H36 0.9500 .
C36 C37 1.384(5) .
C37 H37 0.9500 .
P8A F9A 1.613(9) .
P8A F10A 1.545(8) .
P8A F11A 1.576(9) .
P8A F12A 1.552(8) .
P8A F13A 1.597(8) .
P8A F14A 1.585(9) .
P8B F9B 1.568(7) .
P8B F10B 1.594(7) .
P8B F11B 1.588(9) .
P8B F12B 1.612(7) .
P8B F13B 1.564(8) .
P8B F14B 1.616(10) .
P1 F2 1.567(2) .
P1 F3 1.583(2) .
P1 F4 1.584(2) .
P1 F5 1.618(2) .
P1 F6 1.570(2) .
P1 F7 1.578(3) .
P19 F20 1.600(2) .
P19 F20 1.600(2) 2_667
P19 F21 1.585(2) 2_667
P19 F21 1.585(2) .
P19 F22 1.585(3) 2_667
P19 F22 1.585(3) .
N42 C41 1.148(7) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 C41 1.474(8) .
P15 F16 1.5913(19) .
P15 F16 1.5913(19) 2_666
P15 F17 1.5991(17) 2_666
P15 F17 1.5991(17) .
P15 F18 1.5884(19) .
P15 F18 1.5884(19) 2_666
N48A C47A 1.133(15) .
N48B C47B 1.130(14) .
C46A H46D 0.9800 .
C46A H46E 0.9800 .
C46A H46F 0.9800 .
C46A C47A 1.443(16) .
C46B H46A 0.9800 .
C46B H46B 0.9800 .
C46B H46C 0.9800 .
C46B C47B 1.453(15) .
N45B C44B 1.140(16) .
C43B H43A 0.9800 .
C43B H43B 0.9800 .
C43B H43C 0.9800 .
C43B C44B 1.432(16) .
N45A C44A 1.115(11) .
C43A H43D 0.9800 .
C43A H43E 0.9800 .
C43A H43F 0.9800 .
C43A C44A 1.437(12) .
N54A C53A 1.139(14) .
C52A H52D 0.9800 .
C52A H52E 0.9800 .
C52A H52F 0.9800 .
C52A C53A 1.447(11) .
N54B C53B 1.182(18) .
C52B H52A 0.9800 .
C52B H52B 0.9800 .
C52B H52C 0.9800 .
C52B C53B 1.461(16) .
N51 C50 1.141(6) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49 C50 1.443(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Cr1 N1 C7 C8 -179.8(2)
Cr1 N1 C11 C10 180.0(2)
Cr1 N1 C11 C12 0.6(3)
Cr1 N2 C12 C11 3.5(3)
Cr1 N2 C12 C13 -176.22(17)
Cr1 N2 C17 C16 177.28(17)
Cr1 N2 C17 C18 -1.8(3)
Cr1 N3 C18 C17 0.7(3)
Cr1 N3 C18 C19 -178.2(2)
Cr1 N3 C22 C21 177.9(3)
Cr1 N4 C23 C24 175.7(2)
Cr1 N4 C27 C26 -174.6(2)
Cr1 N4 C27 C28 4.8(3)
Cr1 N5 C28 C27 3.9(3)
Cr1 N5 C28 C29 -176.0(2)
Cr1 N5 C32 C31 176.3(2)
Cr1 N5 C32 C33 -4.7(3)
Cr1 N6 C33 C32 -3.9(3)
Cr1 N6 C33 C34 174.5(3)
Cr1 N6 C37 C36 -174.0(3)
N1 C7 C8 C9 0.1(5)
N1 C11 C12 N2 -2.6(3)
N1 C11 C12 C13 177.2(2)
N2 C12 C13 C14 -0.2(3)
N2 C17 C18 N3 0.7(3)
N2 C17 C18 C19 179.6(2)
N3 C18 C19 C20 0.8(4)
N4 C23 C24 C25 -0.6(5)
N4 C27 C28 N5 -5.6(4)
N4 C27 C28 C29 174.3(3)
N5 C28 C29 C30 -0.9(5)
N5 C32 C33 N6 5.5(4)
N5 C32 C33 C34 -172.8(3)
N6 C33 C34 C35 0.0(6)
C7 N1 C11 C10 0.7(4)
C7 N1 C11 C12 -178.7(2)
C7 C8 C9 C10 0.2(5)
C8 C9 C10 C11 -0.1(5)
C9 C10 C11 N1 -0.4(4)
C9 C10 C11 C12 179.0(3)
C10 C11 C12 N2 178.0(2)
C10 C11 C12 C13 -2.2(4)
C11 N1 C7 C8 -0.6(4)
C11 C12 C13 C14 -179.9(2)
C12 N2 C17 C16 1.5(3)
C12 N2 C17 C18 -177.6(2)
C12 C13 C14 C15 180.0(2)
C12 C13 C14 C16 -0.3(4)
C13 C14 C16 C17 1.3(4)
C14 C16 C17 N2 -1.9(4)
C14 C16 C17 C18 177.1(2)
C15 C14 C16 C17 -179.0(2)
C16 C17 C18 N3 -178.4(2)
C16 C17 C18 C19 0.5(4)
C17 N2 C12 C11 179.3(2)
C17 N2 C12 C13 -0.4(3)
C17 C18 C19 C20 -178.1(3)
C18 N3 C22 C21 -1.1(5)
C18 C19 C20 C21 -2.2(5)
C19 C20 C21 C22 2.1(6)
C20 C21 C22 N3 -0.4(6)
C22 N3 C18 C17 179.8(2)
C22 N3 C18 C19 0.9(4)
C23 N4 C27 C26 3.1(4)
C23 N4 C27 C28 -177.5(2)
C23 C24 C25 C26 1.7(6)
C24 C25 C26 C27 -0.3(6)
C25 C26 C27 N4 -2.0(5)
C25 C26 C27 C28 178.6(3)
C26 C27 C28 N5 173.8(3)
C26 C27 C28 C29 -6.3(5)
C27 N4 C23 C24 -1.7(4)
C27 C28 C29 C30 179.2(3)
C28 N5 C32 C31 -2.0(4)
C28 N5 C32 C33 177.0(2)
C28 C29 C30 C31 -0.7(5)
C29 C30 C31 C32 1.0(5)
C30 C31 C32 N5 0.3(4)
C30 C31 C32 C33 -178.5(3)
C31 C32 C33 N6 -175.6(3)
C31 C32 C33 C34 6.1(5)
C32 N5 C28 C27 -177.8(2)
C32 N5 C28 C29 2.3(4)
C32 C33 C34 C35 178.2(4)
C33 N6 C37 C36 1.8(5)
C33 C34 C35 C36 1.6(7)
C34 C35 C36 C37 -1.5(7)
C35 C36 C37 N6 -0.1(6)
C37 N6 C33 C32 179.9(3)
C37 N6 C33 C34 -1.7(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139171091
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -0.0001 0.9997 -0.0716 -0.0235 -0.0073
-0.0001 0.0001 -0.9997 0.0716 0.0235 0.0073
-0.9987 0.9997 -0.0010 -0.0370 0.0903 -0.1466
0.9987 -0.9997 0.0010 0.0370 -0.0903 0.1466
-0.0004 -0.9992 0.0006 0.0720 -0.1091 -0.0047
0.0004 0.9992 -0.0006 -0.0720 0.1091 0.0047
