# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1542329'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_audit_creation_date             2016-09-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 Cl3 Cr N5'
_chemical_formula_sum            'C17 H17 Cl3 Cr N5'
_chemical_formula_weight         449.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H17 Cl3 Cr1 N5'
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'
Cl Cl 0.3639 0.7018 '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'
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      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                   9.2232(4)
_cell_length_b                   14.8231(6)
_cell_length_c                   13.6125(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.140(4)
_cell_angle_gamma                90
_cell_volume                     1850.38(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3624
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      73.4350
_cell_measurement_theta_min      4.4260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.171
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.291
_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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             916
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 1 0.1327
0 1 0 0.0986
0 -1 0 0.0986
1 1 -1 0.0856
0 0 -1 0.1027
0 1 1 0.0558
1 -1 -1 0.0770
-1 -1 -1 0.0898
-1 0 0 0.0366
-1 -1 1 0.0390

_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.125
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
0.9950 1.0127 0.9945 -0.0689 0.1898 -0.1224
-0.0052 0.9983 0.0008 0.0229 0.0922 0.0420
0.0052 -0.9983 -0.0008 -0.0229 -0.0922 -0.0420
0.9932 1.0106 -1.0021 -0.1643 0.1243 0.0732
-0.0009 -0.0011 -0.9983 -0.0477 -0.0328 0.0978
-0.0042 0.9994 0.9991 0.0706 0.1250 -0.0558
1.0035 -0.9861 -1.0037 -0.2101 -0.0601 -0.0108
-0.9950 -1.0127 -0.9945 0.0689 -0.1898 0.1224
-0.9993 -0.0133 0.0046 0.1395 -0.0649 0.0666
-0.9932 -1.0106 1.0021 0.1643 -0.1243 -0.0732

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.718
_diffrn_reflns_theta_min         4.424
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     81.00 171.00   1.00    1.50    --  110.40  45.00-120.00   90
  2  ω    105.00 142.00   1.00    1.50    --  110.40 111.00-180.00   37
  3  ω    104.00 130.00   1.00    1.50    --  110.40  91.00 -47.00   26
  4  ω    121.00 171.00   1.00    1.50    --  110.40 111.00  30.00   50
  5  ω    100.00 178.00   1.00    1.50    --  110.40 111.00  60.00   78
  6  ω     57.00 143.00   1.00    1.50    --  110.40 -30.00-120.00   86
  7  ω     23.00 109.00   1.00    1.50    --  110.40 -94.00-180.00   86
  8  ω     11.00  79.00   1.00    1.00    --   37.69 -99.00-180.00   68
  9  ω    -42.00 -16.00   1.00    1.00    --  -37.69 -38.00   0.00   26
 10  ω    -72.00 -41.00   1.00    1.00    --  -37.69 178.00 -60.00   31
 11  ω   -128.00 -99.00   1.00    1.00    --  -37.69 178.00 -60.00   29
 12  ω   -117.00 -44.00   1.00    1.00    --  -37.69 -38.00   0.00   73
 13  ω   -128.00 -65.00   1.00    1.00    --  -37.69-178.00-120.00   63
;
_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      -0.1396471000
_diffrn_orient_matrix_UB_12      0.0221801000
_diffrn_orient_matrix_UB_13      0.0478962000
_diffrn_orient_matrix_UB_21      0.0638464000
_diffrn_orient_matrix_UB_22      0.0926498000
_diffrn_orient_matrix_UB_23      0.0326621000
_diffrn_orient_matrix_UB_31      -0.0676621000
_diffrn_orient_matrix_UB_32      0.0417997000
_diffrn_orient_matrix_UB_33      -0.0979657000
_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                3221
_reflns_number_total             3620
_reflns_odcompleteness_completeness 99.74
_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 1.171.38.41 (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.064
_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)+(0.0517P)²+0.8165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C20(H20), C21(H21)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C)
;
_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 0.54394(4) 0.32651(3) 0.73614(3) 0.02391(12) Uani 1 1 d . . . . .
Cl1 Cl 0.41350(6) 0.34222(4) 0.87355(4) 0.03362(16) Uani 1 1 d . . . . .
Cl2 Cl 0.39745(7) 0.43629(4) 0.65516(5) 0.03544(16) Uani 1 1 d . . . . .
Cl3 Cl 0.67314(7) 0.31330(5) 0.59909(4) 0.03531(16) Uani 1 1 d . . . . .
N1 N 0.4057(2) 0.22519(14) 0.67976(14) 0.0272(4) Uani 1 1 d . . . . .
N2 N 0.6704(2) 0.22528(14) 0.80640(14) 0.0266(4) Uani 1 1 d . . . . .
N3 N 0.6959(2) 0.41585(15) 0.80385(15) 0.0310(4) Uani 1 1 d . . . . .
N4 N 0.4557(2) 0.14113(15) 0.82498(15) 0.0321(5) Uani 1 1 d . . . . .
N5 N 0.8853(2) 0.31078(17) 0.79160(18) 0.0385(5) Uani 1 1 d . . . . .
C00G C 0.8389(3) 0.39612(19) 0.81768(19) 0.0345(6) Uani 1 1 d . . . . .
C6 C 0.3348(3) 0.23436(17) 0.58785(18) 0.0311(5) Uani 1 1 d . . . . .
H6 H 0.3593 0.2837 0.5482 0.037 Uiso 1 1 calc R . . . .
C7 C 0.2291(3) 0.17516(19) 0.5499(2) 0.0375(6) Uani 1 1 d . . . . .
H7 H 0.1801 0.1840 0.4856 0.045 Uiso 1 1 calc R . . . .
C8 C 0.1950(3) 0.1028(2) 0.6064(2) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.1227 0.0608 0.5812 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2665(3) 0.0915(2) 0.69977(19) 0.0376(6) Uani 1 1 d . . . . .
H9 H 0.2430 0.0426 0.7402 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3748(3) 0.15410(17) 0.73390(18) 0.0284(5) Uani 1 1 d . . . . .
C11 C 0.3854(3) 0.0929(2) 0.9017(2) 0.0463(7) Uani 1 1 d . . . . .
H11A H 0.2829 0.1111 0.8987 0.069 Uiso 1 1 calc GR . . . .
H11B H 0.4353 0.1079 0.9669 0.069 Uiso 1 1 calc GR . . . .
H11C H 0.3914 0.0278 0.8907 0.069 Uiso 1 1 calc GR . . . .
C12 C 0.6077(3) 0.14954(17) 0.83834(17) 0.0299(5) Uani 1 1 d . . . . .
C13 C 0.6891(3) 0.07943(19) 0.88342(18) 0.0388(6) Uani 1 1 d . . . . .
H13 H 0.6421 0.0278 0.9064 0.047 Uiso 1 1 calc R . . . .
C14 C 0.8390(3) 0.0855(2) 0.89451(19) 0.0429(7) Uani 1 1 d . . . . .
H14 H 0.8965 0.0375 0.9240 0.052 Uiso 1 1 calc R . . . .
C15 C 0.9040(3) 0.1615(2) 0.8625(2) 0.0412(7) Uani 1 1 d . . . . .
H15 H 1.0072 0.1665 0.8696 0.049 Uiso 1 1 calc R . . . .
C16 C 0.8184(3) 0.23155(19) 0.81952(18) 0.0321(5) Uani 1 1 d . . . . .
C17 C 1.0342(3) 0.3028(3) 0.7623(3) 0.0619(10) Uani 1 1 d . . . . .
H17A H 1.1046 0.3009 0.8216 0.093 Uiso 1 1 calc GR . . . .
H17B H 1.0551 0.3548 0.7218 0.093 Uiso 1 1 calc GR . . . .
H17C H 1.0419 0.2472 0.7241 0.093 Uiso 1 1 calc GR . . . .
C18 C 0.9397(3) 0.4596(2) 0.8595(2) 0.0446(7) Uani 1 1 d . . . . .
H18 H 1.0409 0.4459 0.8669 0.053 Uiso 1 1 calc R . . . .
C19 C 0.8922(4) 0.5412(2) 0.8896(2) 0.0470(8) Uani 1 1 d . . . . .
H19 H 0.9599 0.5844 0.9184 0.056 Uiso 1 1 calc R . . . .
C20 C 0.7438(4) 0.5606(2) 0.8777(2) 0.0440(7) Uani 1 1 d . . . . .
H20 H 0.7079 0.6166 0.8990 0.053 Uiso 1 1 calc R . . . .
C21 C 0.6509(3) 0.49633(19) 0.83438(19) 0.0373(6) Uani 1 1 d . . . . .
H21 H 0.5495 0.5094 0.8255 0.045 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
Cr1 Cl1 2.3413(7) . ?
Cr1 Cl2 2.3174(7) . ?
Cr1 Cl3 2.3269(7) . ?
Cr1 N1 2.064(2) . ?
Cr1 N2 2.071(2) . ?
Cr1 N3 2.071(2) . ?
N1 C6 1.355(3) . ?
N1 C10 1.334(3) . ?
N2 C12 1.356(3) . ?
N2 C16 1.360(3) . ?
N3 C00G 1.345(3) . ?
N3 C21 1.344(3) . ?
N4 C10 1.390(3) . ?
N4 C11 1.472(3) . ?
N4 C12 1.400(3) . ?
N5 C00G 1.393(4) . ?
N5 C16 1.398(4) . ?
N5 C17 1.476(4) . ?
C00G C18 1.401(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.364(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(4) . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cr1 Cl1 89.25(3) . . ?
Cl2 Cr1 Cl3 90.01(3) . . ?
Cl3 Cr1 Cl1 179.11(3) . . ?
N1 Cr1 Cl1 91.12(6) . . ?
N1 Cr1 Cl2 91.63(6) . . ?
N1 Cr1 Cl3 89.41(6) . . ?
N1 Cr1 N2 86.54(8) . . ?
N1 Cr1 N3 172.82(8) . . ?
N2 Cr1 Cl1 90.88(6) . . ?
N2 Cr1 Cl2 178.17(6) . . ?
N2 Cr1 Cl3 89.87(6) . . ?
N2 Cr1 N3 86.38(8) . . ?
N3 Cr1 Cl1 87.82(6) . . ?
N3 Cr1 Cl2 95.45(6) . . ?
N3 Cr1 Cl3 91.74(6) . . ?
C6 N1 Cr1 119.21(17) . . ?
C10 N1 Cr1 121.96(16) . . ?
C10 N1 C6 118.6(2) . . ?
C12 N2 Cr1 120.61(16) . . ?
C12 N2 C16 118.1(2) . . ?
C16 N2 Cr1 121.25(17) . . ?
C00G N3 Cr1 122.01(18) . . ?
C21 N3 Cr1 119.24(17) . . ?
C21 N3 C00G 118.7(2) . . ?
C10 N4 C11 117.7(2) . . ?
C10 N4 C12 122.6(2) . . ?
C12 N4 C11 117.5(2) . . ?
C00G N5 C16 122.5(2) . . ?
C00G N5 C17 117.5(3) . . ?
C16 N5 C17 117.2(3) . . ?
N3 C00G N5 119.0(2) . . ?
N3 C00G C18 120.6(3) . . ?
N5 C00G C18 120.3(3) . . ?
N1 C6 H6 118.8 . . ?
N1 C6 C7 122.5(2) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
N1 C10 N4 118.4(2) . . ?
N1 C10 C9 121.7(2) . . ?
N4 C10 C9 119.9(2) . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 N4 119.2(2) . . ?
N2 C12 C13 122.2(2) . . ?
C13 C12 N4 118.6(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
N2 C16 N5 119.2(2) . . ?
N2 C16 C15 121.3(3) . . ?
C15 C16 N5 119.5(2) . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C00G C18 H18 120.1 . . ?
C19 C18 C00G 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 H20 121.1 . . ?
N3 C21 C20 123.4(3) . . ?
N3 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?

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 C6 C7 -172.4(2) . . . . ?
Cr1 N1 C10 N4 -10.4(3) . . . . ?
Cr1 N1 C10 C9 171.5(2) . . . . ?
Cr1 N2 C12 N4 -1.2(3) . . . . ?
Cr1 N2 C12 C13 178.35(19) . . . . ?
Cr1 N2 C16 N5 4.8(3) . . . . ?
Cr1 N2 C16 C15 -176.85(18) . . . . ?
Cr1 N3 C00G N5 -4.3(3) . . . . ?
Cr1 N3 C00G C18 177.0(2) . . . . ?
Cr1 N3 C21 C20 -178.4(2) . . . . ?
N1 C6 C7 C8 -1.1(4) . . . . ?
N2 C12 C13 C14 -1.4(4) . . . . ?
N3 C00G C18 C19 2.2(4) . . . . ?
N4 C12 C13 C14 178.1(2) . . . . ?
N5 C00G C18 C19 -176.5(3) . . . . ?
C00G N3 C21 C20 1.2(4) . . . . ?
C00G N5 C16 N2 47.6(3) . . . . ?
C00G N5 C16 C15 -130.8(3) . . . . ?
C00G C18 C19 C20 -0.4(4) . . . . ?
C6 N1 C10 N4 175.0(2) . . . . ?
C6 N1 C10 C9 -3.1(4) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C8 C9 C10 N1 2.5(4) . . . . ?
C8 C9 C10 N4 -175.6(2) . . . . ?
C10 N1 C6 C7 2.4(4) . . . . ?
C10 N4 C12 N2 51.7(3) . . . . ?
C10 N4 C12 C13 -127.9(3) . . . . ?
C11 N4 C10 N1 152.5(3) . . . . ?
C11 N4 C10 C9 -29.4(4) . . . . ?
C11 N4 C12 N2 -145.7(2) . . . . ?
C11 N4 C12 C13 34.7(4) . . . . ?
C12 N2 C16 N5 -176.9(2) . . . . ?
C12 N2 C16 C15 1.4(3) . . . . ?
C12 N4 C10 N1 -44.9(4) . . . . ?
C12 N4 C10 C9 133.2(3) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C14 C15 C16 N2 -1.5(4) . . . . ?
C14 C15 C16 N5 176.8(2) . . . . ?
C16 N2 C12 N4 -179.5(2) . . . . ?
C16 N2 C12 C13 0.1(3) . . . . ?
C16 N5 C00G N3 -47.9(4) . . . . ?
C16 N5 C00G C18 130.8(3) . . . . ?
C17 N5 C00G N3 151.8(3) . . . . ?
C17 N5 C00G C18 -29.5(4) . . . . ?
C17 N5 C16 N2 -152.1(3) . . . . ?
C17 N5 C16 C15 29.6(4) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C19 C20 C21 N3 0.6(4) . . . . ?
C21 N3 C00G N5 176.2(2) . . . . ?
C21 N3 C00G C18 -2.5(4) . . . . ?

_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 1.409
_oxdiff_exptl_absorpt_empirical_full_min 0.733

#==END==#

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1542321'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Cr N8, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C42 H38 Cr F18 N10 P3'
_chemical_formula_weight         1169.73

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   8.50371(9)
_cell_length_b                   21.3589(3)
_cell_length_c                   26.1354(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6609(10)
_cell_angle_gamma                90.00
_cell_volume                     4737.29(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    12106
_cell_measurement_theta_min      3.9400
_cell_measurement_theta_max      72.6450

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2584
_exptl_crystal_size_mid          0.1037
_exptl_crystal_size_min          0.0757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2364
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21914
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         72.58
_reflns_number_total             9149
_reflns_number_gt                8307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0833P)²+6.0854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9149
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.47122(5) 0.233538(18) 0.253639(14) 0.01750(12) Uani 1 1 d . . .
N1 N 0.5518(2) 0.14507(10) 0.24039(8) 0.0207(4) Uani 1 1 d . . .
N2 N 0.6072(3) 0.07157(11) 0.18373(8) 0.0256(5) Uani 1 1 d . . .
N3 N 0.4850(2) 0.23338(10) 0.17656(8) 0.0202(4) Uani 1 1 d . . .
N4 N 0.3991(2) 0.32190(10) 0.23473(8) 0.0203(4) Uani 1 1 d . . .
N5 N 0.3524(3) 0.39390(10) 0.17384(8) 0.0236(4) Uani 1 1 d . . .
N6 N 0.2478(3) 0.19724(10) 0.25964(8) 0.0232(4) Uani 1 1 d . . .
N7 N 0.4517(3) 0.23583(10) 0.32910(8) 0.0228(4) Uani 1 1 d . . .
N8 N 0.6886(3) 0.26934(10) 0.27957(9) 0.0238(5) Uani 1 1 d . . .
C1 C 0.5817(3) 0.08957(12) 0.26725(10) 0.0230(5) Uani 1 1 d . . .
C2 C 0.5804(3) 0.07601(14) 0.31936(11) 0.0294(6) Uani 1 1 d . . .
H2 H 0.5562 0.1071 0.3436 0.035 Uiso 1 1 calc R . .
C3 C 0.6160(4) 0.01520(15) 0.33413(12) 0.0384(7) Uani 1 1 d . . .
H3 H 0.6155 0.0043 0.3694 0.046 Uiso 1 1 calc R . .
C4 C 0.6528(4) -0.03083(15) 0.29841(13) 0.0438(8) Uani 1 1 d . . .
H4 H 0.6762 -0.0721 0.3101 0.053 Uiso 1 1 calc R . .
C5 C 0.6560(4) -0.01772(14) 0.24659(12) 0.0372(7) Uani 1 1 d . . .
H5 H 0.6824 -0.0487 0.2225 0.045 Uiso 1 1 calc R . .
C6 C 0.6183(3) 0.04340(13) 0.23169(11) 0.0274(6) Uani 1 1 d . . .
C7 C 0.5678(3) 0.13160(12) 0.19064(9) 0.0222(5) Uani 1 1 d . . .
C8 C 0.5368(3) 0.18172(12) 0.15310(9) 0.0218(5) Uani 1 1 d . . .
C9 C 0.5541(3) 0.18172(13) 0.10080(10) 0.0278(6) Uani 1 1 d . . .
H9 H 0.5938 0.1459 0.0844 0.033 Uiso 1 1 calc R . .
C10 C 0.5128(4) 0.23476(14) 0.07291(10) 0.0302(6) Uani 1 1 d . . .
H10 H 0.5230 0.2353 0.0369 0.036 Uiso 1 1 calc R . .
C11 C 0.4563(3) 0.28738(13) 0.09702(10) 0.0272(5) Uani 1 1 d . . .
H11 H 0.4260 0.3237 0.0779 0.033 Uiso 1 1 calc R . .
C12 C 0.4451(3) 0.28558(12) 0.14967(9) 0.0213(5) Uani 1 1 d . . .
C13 C 0.3964(3) 0.33482(12) 0.18421(9) 0.0219(5) Uani 1 1 d . . .
C14 C 0.3271(3) 0.42239(12) 0.22025(10) 0.0236(5) Uani 1 1 d . . .
C15 C 0.2843(3) 0.48366(13) 0.23144(12) 0.0316(6) Uani 1 1 d . . .
H15 H 0.2651 0.5142 0.2054 0.038 Uiso 1 1 calc R . .
C16 C 0.2714(4) 0.49740(14) 0.28260(12) 0.0340(6) Uani 1 1 d . . .
H16 H 0.2421 0.5386 0.2919 0.041 Uiso 1 1 calc R . .
C17 C 0.3004(3) 0.45243(14) 0.32140(11) 0.0314(6) Uani 1 1 d . . .
H17 H 0.2901 0.4640 0.3561 0.038 Uiso 1 1 calc R . .
C18 C 0.3435(3) 0.39207(13) 0.31019(10) 0.0266(5) Uani 1 1 d . . .
H18 H 0.3633 0.3619 0.3365 0.032 Uiso 1 1 calc R . .
C19 C 0.3568(3) 0.37691(12) 0.25841(10) 0.0222(5) Uani 1 1 d . . .
C20 C 0.6250(4) 0.03681(14) 0.13532(11) 0.0362(7) Uani 1 1 d . . .
H20A H 0.5534 0.0550 0.1079 0.043 Uiso 1 1 calc R . .
H20B H 0.5941 -0.0074 0.1400 0.043 Uiso 1 1 calc R . .
C21 C 0.7931(5) 0.0393(2) 0.11907(14) 0.0573(11) Uani 1 1 d . . .
H21A H 0.8642 0.0212 0.1461 0.086 Uiso 1 1 calc R . .
H21B H 0.8228 0.0829 0.1132 0.086 Uiso 1 1 calc R . .
H21C H 0.8008 0.0153 0.0874 0.086 Uiso 1 1 calc R . .
C22 C 0.3371(3) 0.42660(13) 0.12404(10) 0.0289(6) Uani 1 1 d . . .
H22A H 0.2605 0.4613 0.1259 0.035 Uiso 1 1 calc R . .
H22B H 0.2961 0.3971 0.0972 0.035 Uiso 1 1 calc R . .
C23 C 0.4939(4) 0.45241(16) 0.10969(12) 0.0417(7) Uani 1 1 d . . .
H23A H 0.5328 0.4827 0.1357 0.063 Uiso 1 1 calc R . .
H23B H 0.4806 0.4732 0.0762 0.063 Uiso 1 1 calc R . .
H23C H 0.5698 0.4181 0.1079 0.063 Uiso 1 1 calc R . .
C24 C 0.1526(3) 0.17512(13) 0.22090(11) 0.0301(6) Uani 1 1 d . . .
H24 H 0.1795 0.1819 0.1866 0.036 Uiso 1 1 calc R . .
C25 C 0.0156(4) 0.14252(16) 0.22982(15) 0.0421(8) Uani 1 1 d . . .
H25 H -0.0510 0.1276 0.2019 0.050 Uiso 1 1 calc R . .
C26 C -0.0225(4) 0.13204(17) 0.27925(16) 0.0479(9) Uani 1 1 d . . .
H26 H -0.1138 0.1084 0.2858 0.057 Uiso 1 1 calc R . .
C27 C 0.0719(4) 0.15583(16) 0.31960(14) 0.0397(7) Uani 1 1 d . . .
H27 H 0.0453 0.1498 0.3540 0.048 Uiso 1 1 calc R . .
C28 C 0.2065(3) 0.18876(13) 0.30868(11) 0.0269(5) Uani 1 1 d . . .
C29 C 0.3176(3) 0.21554(13) 0.34819(10) 0.0270(6) Uani 1 1 d . . .
C30 C 0.2951(4) 0.22146(16) 0.40001(11) 0.0388(7) Uani 1 1 d . . .
H30 H 0.2001 0.2077 0.4136 0.047 Uiso 1 1 calc R . .
C31 C 0.4144(5) 0.24792(18) 0.43159(12) 0.0452(8) Uani 1 1 d . . .
H31 H 0.4013 0.2524 0.4672 0.054 Uiso 1 1 calc R . .
C32 C 0.5515(4) 0.26772(15) 0.41156(11) 0.0389(7) Uani 1 1 d . . .
H32 H 0.6336 0.2856 0.4332 0.047 Uiso 1 1 calc R . .
C33 C 0.5684(4) 0.26131(12) 0.35951(10) 0.0272(6) Uani 1 1 d . . .
C34 C 0.7050(3) 0.28059(13) 0.33097(10) 0.0269(5) Uani 1 1 d . . .
C35 C 0.8388(4) 0.30838(16) 0.35341(13) 0.0405(7) Uani 1 1 d . . .
H35 H 0.8489 0.3152 0.3894 0.049 Uiso 1 1 calc R . .
C36 C 0.9576(4) 0.32602(16) 0.32293(15) 0.0455(8) Uani 1 1 d . . .
H36 H 1.0497 0.3459 0.3376 0.055 Uiso 1 1 calc R . .
C37 C 0.9416(4) 0.31455(15) 0.27099(14) 0.0409(7) Uani 1 1 d . . .
H37 H 1.0229 0.3260 0.2495 0.049 Uiso 1 1 calc R . .
C38 C 0.8054(3) 0.28606(14) 0.25042(12) 0.0307(6) Uani 1 1 d . . .
H38 H 0.7946 0.2782 0.2146 0.037 Uiso 1 1 calc R . .
P1 P 0.86173(12) 0.60361(4) 0.53508(3) 0.0405(2) Uani 1 1 d . . .
F1 F 0.7748(5) 0.63135(17) 0.58079(11) 0.1207(16) Uani 1 1 d . . .
F2 F 0.9813(5) 0.57167(15) 0.57574(10) 0.0979(11) Uani 1 1 d . . .
F3 F 0.9565(4) 0.57798(15) 0.48931(9) 0.0832(9) Uani 1 1 d . . .
F4 F 0.7451(3) 0.63780(14) 0.49418(9) 0.0686(7) Uani 1 1 d . . .
F5 F 0.7616(6) 0.54331(18) 0.53421(15) 0.1270(16) Uani 1 1 d . . .
F6 F 0.9692(5) 0.66449(15) 0.53560(11) 0.1025(13) Uani 1 1 d . . .
P2 P 0.53942(10) 0.78777(5) 0.39116(4) 0.0467(2) Uani 1 1 d . . .
F7 F 0.6109(3) 0.72667(12) 0.36617(11) 0.0686(7) Uani 1 1 d . . .
F8 F 0.4359(3) 0.80011(13) 0.33809(9) 0.0676(7) Uani 1 1 d . . .
F9 F 0.4681(4) 0.84911(17) 0.41467(13) 0.0994(12) Uani 1 1 d . . .
F10 F 0.6443(3) 0.77552(15) 0.44323(9) 0.0726(8) Uani 1 1 d . . .
F11 F 0.4015(4) 0.74632(19) 0.41171(17) 0.1102(13) Uani 1 1 d . . .
F12 F 0.6803(3) 0.82719(13) 0.36871(10) 0.0691(7) Uani 1 1 d . . .
P3 P 0.16654(10) 0.86168(4) 0.54416(3) 0.03583(19) Uani 1 1 d . . .
F13 F 0.1640(5) 0.90104(17) 0.49438(11) 0.1066(13) Uani 1 1 d . . .
F14 F 0.1640(5) 0.81933(18) 0.59355(12) 0.1197(16) Uani 1 1 d . . .
F15 F 0.3425(4) 0.87570(19) 0.56084(14) 0.1040(12) Uani 1 1 d . . .
F16 F -0.0090(3) 0.8425(2) 0.52728(17) 0.1195(14) Uani 1 1 d . . .
F17 F 0.1009(5) 0.91624(14) 0.57590(11) 0.0978(11) Uani 1 1 d . . .
F18 F 0.2259(3) 0.80351(14) 0.51242(10) 0.0772(8) Uani 1 1 d . . .
N9 N 0.3012(4) 0.06847(16) 0.40121(15) 0.0573(8) Uani 1 1 d . . .
C39 C 0.3124(5) 0.06749(17) 0.44461(17) 0.0509(9) Uani 1 1 d . . .
C40 C 0.3260(8) 0.0666(3) 0.5002(2) 0.0905(17) Uani 1 1 d . . .
H40A H 0.2988 0.0248 0.5125 0.136 Uiso 1 1 calc R . .
H40B H 0.2540 0.0976 0.5135 0.136 Uiso 1 1 calc R . .
H40C H 0.4345 0.0767 0.5123 0.136 Uiso 1 1 calc R . .
N10 N 0.7367(4) 0.40553(16) 0.61827(12) 0.0521(8) Uani 1 1 d . . .
C41 C 0.6967(4) 0.40095(18) 0.57648(14) 0.0466(8) Uani 1 1 d . . .
C42 C 0.6489(6) 0.3932(4) 0.52270(18) 0.0905(19) Uani 1 1 d . . .
H42A H 0.7307 0.3703 0.5057 0.136 Uiso 1 1 calc R . .
H42B H 0.6338 0.4345 0.5067 0.136 Uiso 1 1 calc R . .
H42C H 0.5498 0.3697 0.5193 0.136 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
Cr1 N7 1.990(2) . ?
Cr1 N3 2.025(2) . ?
Cr1 N4 2.036(2) . ?
Cr1 N1 2.047(2) . ?
Cr1 N6 2.067(2) . ?
Cr1 N8 2.074(2) . ?
N1 C7 1.347(3) . ?
N1 C1 1.393(3) . ?
N2 C7 1.340(3) . ?
N2 C6 1.388(4) . ?
N2 C20 1.483(3) . ?
N3 C12 1.350(3) . ?
N3 C8 1.350(3) . ?
N4 C13 1.348(3) . ?
N4 C19 1.386(3) . ?
N5 C13 1.339(3) . ?
N5 C14 1.386(3) . ?
N5 C22 1.476(3) . ?
N6 C24 1.341(3) . ?
N6 C28 1.362(3) . ?
N7 C29 1.345(4) . ?
N7 C33 1.346(4) . ?
N8 C38 1.338(4) . ?
N8 C34 1.363(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.465(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.463(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.403(4) . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.518(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.512(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.470(4) . ?
C29 C30 1.386(4) . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.479(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.378(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
P1 F5 1.543(3) . ?
P1 F1 1.561(3) . ?
P1 F2 1.578(3) . ?
P1 F3 1.582(2) . ?
P1 F4 1.589(2) . ?
P1 F6 1.589(3) . ?
P2 F9 1.584(3) . ?
P2 F11 1.590(3) . ?
P2 F7 1.597(3) . ?
P2 F10 1.600(3) . ?
P2 F12 1.606(3) . ?
P2 F8 1.616(2) . ?
P3 F13 1.548(3) . ?
P3 F17 1.555(3) . ?
P3 F15 1.560(3) . ?
P3 F14 1.578(3) . ?
P3 F16 1.583(3) . ?
P3 F18 1.594(3) . ?
N9 C39 1.132(5) . ?
C39 C40 1.452(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N10 C41 1.127(5) . ?
C41 C42 1.447(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
N7 Cr1 N3 178.03(9) . . ?
N7 Cr1 N4 100.07(8) . . ?
N3 Cr1 N4 78.21(8) . . ?
N7 Cr1 N1 103.90(8) . . ?
N3 Cr1 N1 77.82(8) . . ?
N4 Cr1 N1 156.03(8) . . ?
N7 Cr1 N6 78.40(9) . . ?
N3 Cr1 N6 100.75(9) . . ?
N4 Cr1 N6 95.86(9) . . ?
N1 Cr1 N6 89.18(9) . . ?
N7 Cr1 N8 78.24(9) . . ?
N3 Cr1 N8 102.64(9) . . ?
N4 Cr1 N8 89.19(8) . . ?
N1 Cr1 N8 95.43(8) . . ?
N6 Cr1 N8 156.61(9) . . ?
C7 N1 C1 106.2(2) . . ?
C7 N1 Cr1 114.58(17) . . ?
C1 N1 Cr1 138.83(17) . . ?
C7 N2 C6 107.2(2) . . ?
C7 N2 C20 129.3(2) . . ?
C6 N2 C20 123.3(2) . . ?
C12 N3 C8 121.2(2) . . ?
C12 N3 Cr1 119.21(17) . . ?
C8 N3 Cr1 119.63(17) . . ?
C13 N4 C19 106.0(2) . . ?
C13 N4 Cr1 114.44(17) . . ?
C19 N4 Cr1 139.49(17) . . ?
C13 N5 C14 107.1(2) . . ?
C13 N5 C22 129.2(2) . . ?
C14 N5 C22 123.7(2) . . ?
C24 N6 C28 119.0(2) . . ?
C24 N6 Cr1 126.01(19) . . ?
C28 N6 Cr1 114.47(17) . . ?
C29 N7 C33 121.4(2) . . ?
C29 N7 Cr1 119.07(19) . . ?
C33 N7 Cr1 119.36(19) . . ?
C38 N8 C34 118.8(2) . . ?
C38 N8 Cr1 126.2(2) . . ?
C34 N8 Cr1 114.81(18) . . ?
N1 C1 C2 131.1(2) . . ?
N1 C1 C6 107.8(2) . . ?
C2 C1 C6 121.1(2) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 116.4(3) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
N2 C6 C5 131.2(3) . . ?
N2 C6 C1 106.8(2) . . ?
C5 C6 C1 122.0(3) . . ?
N2 C7 N1 112.1(2) . . ?
N2 C7 C8 130.2(2) . . ?
N1 C7 C8 117.7(2) . . ?
N3 C8 C9 120.5(2) . . ?
N3 C8 C7 110.1(2) . . ?
C9 C8 C7 129.5(2) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N3 C12 C11 120.6(2) . . ?
N3 C12 C13 110.1(2) . . ?
C11 C12 C13 129.3(2) . . ?
N5 C13 N4 112.2(2) . . ?
N5 C13 C12 129.7(2) . . ?
N4 C13 C12 118.0(2) . . ?
N5 C14 C15 130.8(3) . . ?
N5 C14 C19 106.7(2) . . ?
C15 C14 C19 122.5(3) . . ?
C16 C15 C14 116.2(3) . . ?
C16 C15 H15 121.9 . . ?
C14 C15 H15 121.9 . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 117.4(3) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
N4 C19 C18 131.7(2) . . ?
N4 C19 C14 108.0(2) . . ?
C18 C19 C14 120.2(2) . . ?
N2 C20 C21 111.8(3) . . ?
N2 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N2 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 111.2(2) . . ?
N5 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N5 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 121.4(3) . . ?
N6 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 118.4(3) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N6 C28 C27 121.7(3) . . ?
N6 C28 C29 114.6(2) . . ?
C27 C28 C29 123.6(3) . . ?
N7 C29 C30 120.4(3) . . ?
N7 C29 C28 112.8(2) . . ?
C30 C29 C28 126.8(3) . . ?
C29 C30 C31 118.5(3) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
N7 C33 C32 120.1(3) . . ?
N7 C33 C34 112.8(2) . . ?
C32 C33 C34 127.1(3) . . ?
N8 C34 C35 121.6(3) . . ?
N8 C34 C33 114.5(2) . . ?
C35 C34 C33 123.9(3) . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
N8 C38 C37 121.9(3) . . ?
N8 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
F5 P1 F1 92.3(3) . . ?
F5 P1 F2 88.9(2) . . ?
F1 P1 F2 87.99(18) . . ?
F5 P1 F3 90.4(2) . . ?
F1 P1 F3 177.2(2) . . ?
F2 P1 F3 91.27(16) . . ?
F5 P1 F4 93.1(2) . . ?
F1 P1 F4 91.99(17) . . ?
F2 P1 F4 178.1(2) . . ?
F3 P1 F4 88.66(14) . . ?
F5 P1 F6 178.3(3) . . ?
F1 P1 F6 89.0(2) . . ?
F2 P1 F6 90.15(19) . . ?
F3 P1 F6 88.2(2) . . ?
F4 P1 F6 87.90(16) . . ?
F9 P2 F11 91.2(2) . . ?
F9 P2 F7 178.68(18) . . ?
F11 P2 F7 89.50(19) . . ?
F9 P2 F10 90.66(16) . . ?
F11 P2 F10 90.3(2) . . ?
F7 P2 F10 90.46(14) . . ?
F9 P2 F12 91.2(2) . . ?
F11 P2 F12 177.5(2) . . ?
F7 P2 F12 88.09(16) . . ?
F10 P2 F12 90.47(15) . . ?
F9 P2 F8 89.83(15) . . ?
F11 P2 F8 90.4(2) . . ?
F7 P2 F8 89.04(14) . . ?
F10 P2 F8 179.15(14) . . ?
F12 P2 F8 88.82(14) . . ?
F13 P3 F17 93.17(18) . . ?
F13 P3 F15 95.3(2) . . ?
F17 P3 F15 94.4(2) . . ?
F13 P3 F14 177.4(3) . . ?
F17 P3 F14 88.22(17) . . ?
F15 P3 F14 86.8(2) . . ?
F13 P3 F16 86.8(2) . . ?
F17 P3 F16 88.7(2) . . ?
F15 P3 F16 176.1(2) . . ?
F14 P3 F16 91.0(3) . . ?
F13 P3 F18 88.49(17) . . ?
F17 P3 F18 176.9(2) . . ?
F15 P3 F18 88.01(18) . . ?
F14 P3 F18 90.01(17) . . ?
F16 P3 F18 88.73(18) . . ?
N9 C39 C40 179.6(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N10 C41 C42 178.0(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.795
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1542316'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C30 H22 Cr N6), 3(P F6), 2.5(C2 H3 N)'
_chemical_formula_sum            'C35 H29.50 Cr F18 N8.50 P3'
_chemical_formula_weight         1056.08

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   22.1556(4)
_cell_length_b                   32.7297(4)
_cell_length_c                   47.3405(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     34328.9(10)
_cell_formula_units_Z            32
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    22875
_cell_measurement_theta_min      3.6510
_cell_measurement_theta_max      72.6490

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.3923
_exptl_crystal_size_mid          0.1864
_exptl_crystal_size_min          0.0858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16960
_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            77193
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         66.60
_reflns_number_total             30253
_reflns_number_gt                22007
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Disorder:
 One PF6 counter anion is disordered around a F-P-F axis.
 Four fluorine atomes were refined in two parts with isotropic ADPs contrained 
 to be equal (EADP). 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1010P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30253
_refine_ls_number_parameters     2345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2125
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_restrained_S_all      1.347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4776(3) 0.71973(16) 0.66616(12) 0.0493(13) Uani 1 1 d . . .
H1 H 0.5063 0.6982 0.6664 0.059 Uiso 1 1 calc R . .
C2 C 0.4282(3) 0.71774(19) 0.68386(14) 0.0602(16) Uani 1 1 d . . .
H2 H 0.4236 0.6952 0.6963 0.072 Uiso 1 1 calc R . .
C3 C 0.3864(2) 0.74783(18) 0.68352(12) 0.0520(13) Uani 1 1 d . . .
H3 H 0.3518 0.7462 0.6953 0.062 Uiso 1 1 calc R . .
C4 C 0.3947(2) 0.78122(16) 0.66568(10) 0.0418(11) Uani 1 1 d . . .
H4 H 0.3662 0.8029 0.6654 0.050 Uiso 1 1 calc R . .
C5 C 0.4447(2) 0.78215(14) 0.64858(10) 0.0355(9) Uani 1 1 d . . .
C6 C 0.4599(2) 0.81580(13) 0.62926(10) 0.0344(9) Uani 1 1 d . . .
C7 C 0.4235(2) 0.84946(15) 0.62306(12) 0.0468(12) Uani 1 1 d . . .
H7 H 0.3852 0.8528 0.6317 0.056 Uiso 1 1 calc R . .
C8 C 0.4449(3) 0.87777(16) 0.60393(14) 0.0550(14) Uani 1 1 d . . .
H8 H 0.4208 0.9008 0.5993 0.066 Uiso 1 1 calc R . .
C9 C 0.5008(3) 0.87312(15) 0.59142(13) 0.0490(13) Uani 1 1 d . . .
H9 H 0.5155 0.8930 0.5785 0.059 Uiso 1 1 calc R . .
C10 C 0.5353(2) 0.83903(13) 0.59795(10) 0.0359(10) Uani 1 1 d . . .
C11 C 0.5939(2) 0.82781(14) 0.58659(10) 0.0350(9) Uani 1 1 d . . .
C12 C 0.6282(2) 0.85253(15) 0.56945(11) 0.0458(12) Uani 1 1 d . . .
H12 H 0.6144 0.8792 0.5648 0.055 Uiso 1 1 calc R . .
C13 C 0.6826(3) 0.83867(18) 0.55896(12) 0.0514(13) Uani 1 1 d . . .
H13 H 0.7067 0.8557 0.5472 0.062 Uiso 1 1 calc R . .
C14 C 0.7011(2) 0.80000(17) 0.56577(12) 0.0465(12) Uani 1 1 d . . .
H14 H 0.7381 0.7897 0.5585 0.056 Uiso 1 1 calc R . .
C15 C 0.6657(2) 0.77591(16) 0.58327(11) 0.0414(11) Uani 1 1 d . . .
H15 H 0.6788 0.7491 0.5878 0.050 Uiso 1 1 calc R . .
C16 C 0.6175(3) 0.8033(2) 0.66984(13) 0.0577(14) Uani 1 1 d . . .
H16 H 0.5923 0.8257 0.6649 0.069 Uiso 1 1 calc R . .
C17 C 0.6569(3) 0.8075(3) 0.69287(15) 0.0743(19) Uani 1 1 d . . .
H17 H 0.6594 0.8322 0.7034 0.089 Uiso 1 1 calc R . .
C18 C 0.6920(3) 0.7736(3) 0.69953(15) 0.076(2) Uani 1 1 d . . .
H18 H 0.7183 0.7750 0.7153 0.092 Uiso 1 1 calc R . .
C19 C 0.6899(3) 0.7386(2) 0.68412(15) 0.0677(17) Uani 1 1 d . . .
H19 H 0.7155 0.7163 0.6887 0.081 Uiso 1 1 calc R . .
C20 C 0.6505(2) 0.73582(19) 0.66185(12) 0.0500(13) Uani 1 1 d . . .
C21 C 0.6427(2) 0.70040(17) 0.64362(12) 0.0474(12) Uani 1 1 d . . .
C22 C 0.6743(3) 0.6631(2) 0.64556(15) 0.0617(16) Uani 1 1 d . . .
H22 H 0.7038 0.6585 0.6598 0.074 Uiso 1 1 calc R . .
C23 C 0.6603(3) 0.63402(19) 0.62604(16) 0.0636(17) Uani 1 1 d . . .
H23 H 0.6816 0.6088 0.6266 0.076 Uiso 1 1 calc R . .
C24 C 0.6170(3) 0.63925(17) 0.60559(15) 0.0591(15) Uani 1 1 d . . .
H24 H 0.6085 0.6184 0.5923 0.071 Uiso 1 1 calc R . .
C25 C 0.5861(2) 0.67642(14) 0.60513(12) 0.0440(12) Uani 1 1 d . . .
C26 C 0.5382(2) 0.68739(15) 0.58586(11) 0.0427(11) Uani 1 1 d . . .
C27 C 0.5120(3) 0.66060(16) 0.56574(12) 0.0526(13) Uani 1 1 d . . .
H27 H 0.5273 0.6337 0.5632 0.063 Uiso 1 1 calc R . .
C28 C 0.4645(3) 0.67425(19) 0.55017(13) 0.0560(14) Uani 1 1 d . . .
H28 H 0.4457 0.6565 0.5370 0.067 Uiso 1 1 calc R . .
C29 C 0.4434(3) 0.71343(18) 0.55334(12) 0.0502(12) Uani 1 1 d . . .
H29 H 0.4105 0.7231 0.5423 0.060 Uiso 1 1 calc R . .
C30 C 0.4712(2) 0.73858(16) 0.57301(10) 0.0419(11) Uani 1 1 d . . .
H30 H 0.4572 0.7659 0.5749 0.050 Uiso 1 1 calc R . .
N1 N 0.48598(18) 0.75125(12) 0.64868(8) 0.0368(8) Uani 1 1 d . . .
N2 N 0.51341(16) 0.81150(10) 0.61637(8) 0.0303(7) Uani 1 1 d . . .
N3 N 0.61336(17) 0.78976(11) 0.59390(8) 0.0339(8) Uani 1 1 d . . .
N4 N 0.61434(19) 0.76953(14) 0.65494(9) 0.0449(10) Uani 1 1 d . . .
N5 N 0.59998(18) 0.70550(12) 0.62413(9) 0.0417(9) Uani 1 1 d . . .
N6 N 0.51683(19) 0.72600(12) 0.58942(9) 0.0401(9) Uani 1 1 d . . .
Cr1 Cr 0.55804(3) 0.75938(2) 0.621544(16) 0.03169(17) Uani 1 1 d . . .
C1B C 0.5197(3) 0.2050(2) 0.65963(13) 0.0605(16) Uani 1 1 d . . .
H1B H 0.4922 0.2268 0.6627 0.073 Uiso 1 1 calc R . .
C2B C 0.5681(3) 0.1999(3) 0.67768(15) 0.083(2) Uani 1 1 d . . .
H2B H 0.5731 0.2179 0.6933 0.099 Uiso 1 1 calc R . .
C3B C 0.6089(3) 0.1691(3) 0.67328(15) 0.079(2) Uani 1 1 d . . .
H3B H 0.6422 0.1655 0.6857 0.095 Uiso 1 1 calc R . .
C4B C 0.6009(3) 0.1433(2) 0.65041(12) 0.0548(14) Uani 1 1 d . . .
H4B H 0.6287 0.1219 0.6468 0.066 Uiso 1 1 calc R . .
C5B C 0.5522(2) 0.14912(15) 0.63311(11) 0.0394(10) Uani 1 1 d . . .
C6B C 0.5397(2) 0.12406(14) 0.60790(10) 0.0387(10) Uani 1 1 d . . .
C7B C 0.5757(2) 0.09317(15) 0.59680(13) 0.0492(13) Uani 1 1 d . . .
H7B H 0.6130 0.0862 0.6054 0.059 Uiso 1 1 calc R . .
C8B C 0.5558(3) 0.07291(16) 0.57294(14) 0.0566(15) Uani 1 1 d . . .
H8B H 0.5799 0.0518 0.5651 0.068 Uiso 1 1 calc R . .
C9B C 0.5018(3) 0.08271(14) 0.56029(12) 0.0465(12) Uani 1 1 d . . .
H9B H 0.4883 0.0684 0.5440 0.056 Uiso 1 1 calc R . .
C10B C 0.4670(2) 0.11414(13) 0.57190(10) 0.0360(10) Uani 1 1 d . . .
C11B C 0.4088(2) 0.12934(12) 0.56190(10) 0.0335(9) Uani 1 1 d . . .
C12B C 0.3751(2) 0.11136(15) 0.54085(11) 0.0439(11) Uani 1 1 d . . .
H12B H 0.3893 0.0875 0.5315 0.053 Uiso 1 1 calc R . .
C13B C 0.3203(3) 0.12840(18) 0.53344(12) 0.0535(14) Uani 1 1 d . . .
H13B H 0.2963 0.1162 0.5191 0.064 Uiso 1 1 calc R . .
C14B C 0.3007(2) 0.16318(17) 0.54689(12) 0.0487(12) Uani 1 1 d . . .
H14B H 0.2631 0.1753 0.5421 0.058 Uiso 1 1 calc R . .
C15B C 0.3371(2) 0.18020(15) 0.56771(10) 0.0389(10) Uani 1 1 d . . .
H15B H 0.3241 0.2046 0.5767 0.047 Uiso 1 1 calc R . .
C16B C 0.3681(3) 0.11552(15) 0.63833(12) 0.0494(13) Uani 1 1 d . . .
H16B H 0.3942 0.0969 0.6289 0.059 Uiso 1 1 calc R . .
C17B C 0.3212(3) 0.10028(18) 0.65369(15) 0.0641(17) Uani 1 1 d . . .
H17B H 0.3142 0.0717 0.6546 0.077 Uiso 1 1 calc R . .
C18B C 0.2837(3) 0.1274(2) 0.66802(15) 0.0685(18) Uani 1 1 d . . .
H18B H 0.2511 0.1176 0.6792 0.082 Uiso 1 1 calc R . .
C19B C 0.2948(3) 0.16864(17) 0.66575(13) 0.0519(13) Uani 1 1 d . . .
H19B H 0.2702 0.1877 0.6756 0.062 Uiso 1 1 calc R . .
C20B C 0.3415(2) 0.18210(14) 0.64920(10) 0.0357(10) Uani 1 1 d . . .
C21B C 0.3541(2) 0.22557(13) 0.64290(9) 0.0324(9) Uani 1 1 d . . .
C22B C 0.3258(2) 0.25935(15) 0.65447(10) 0.0396(10) Uani 1 1 d . . .
H22B H 0.2960 0.2562 0.6687 0.048 Uiso 1 1 calc R . .
C23B C 0.3419(2) 0.29765(15) 0.64485(11) 0.0417(11) Uani 1 1 d . . .
H23B H 0.3232 0.3211 0.6528 0.050 Uiso 1 1 calc R . .
C24B C 0.3849(2) 0.30232(14) 0.62378(11) 0.0403(11) Uani 1 1 d . . .
H24B H 0.3950 0.3286 0.6167 0.048 Uiso 1 1 calc R . .
C25B C 0.41263(19) 0.26766(12) 0.61343(9) 0.0305(9) Uani 1 1 d . . .
C26B C 0.46129(19) 0.26590(13) 0.59242(9) 0.0308(9) Uani 1 1 d . . .
C27B C 0.4849(2) 0.29978(14) 0.57905(11) 0.0406(11) Uani 1 1 d . . .
H27B H 0.4683 0.3261 0.5824 0.049 Uiso 1 1 calc R . .
C28B C 0.5334(2) 0.29496(15) 0.56069(11) 0.0444(11) Uani 1 1 d . . .
H28B H 0.5509 0.3180 0.5517 0.053 Uiso 1 1 calc R . .
C29B C 0.5555(2) 0.25653(15) 0.55584(10) 0.0395(10) Uani 1 1 d . . .
H29B H 0.5887 0.2528 0.5434 0.047 Uiso 1 1 calc R . .
C30B C 0.5294(2) 0.22319(14) 0.56898(9) 0.0339(9) Uani 1 1 d . . .
H30B H 0.5445 0.1966 0.5652 0.041 Uiso 1 1 calc R . .
N1B N 0.51121(18) 0.17929(12) 0.63762(8) 0.0381(8) Uani 1 1 d . . .
N2B N 0.48719(16) 0.13369(10) 0.59503(8) 0.0303(7) Uani 1 1 d . . .
N3B N 0.38900(16) 0.16382(10) 0.57546(8) 0.0305(7) Uani 1 1 d . . .
N4B N 0.37894(17) 0.15518(11) 0.63596(8) 0.0347(8) Uani 1 1 d . . .
N5B N 0.39679(15) 0.23048(10) 0.62330(7) 0.0279(7) Uani 1 1 d . . .
N6B N 0.48318(16) 0.22776(10) 0.58695(7) 0.0293(7) Uani 1 1 d . . .
Cr1B Cr 0.44107(3) 0.181747(19) 0.608987(14) 0.02670(15) Uani 1 1 d . . .
C1C C 0.2564(3) 0.42298(15) 0.45686(11) 0.0432(11) Uani 1 1 d . . .
H1C H 0.2458 0.3949 0.4568 0.052 Uiso 1 1 calc R . .
C2C C 0.2598(3) 0.44386(17) 0.43148(11) 0.0489(12) Uani 1 1 d . . .
H2C H 0.2517 0.4303 0.4142 0.059 Uiso 1 1 calc R . .
C3C C 0.2754(3) 0.48489(17) 0.43165(11) 0.0489(12) Uani 1 1 d . . .
H3C H 0.2782 0.4997 0.4144 0.059 Uiso 1 1 calc R . .
C4C C 0.2867(3) 0.50392(15) 0.45690(11) 0.0453(12) Uani 1 1 d . . .
H4C H 0.2971 0.5321 0.4573 0.054 Uiso 1 1 calc R . .
C5C C 0.2827(2) 0.48180(13) 0.48172(10) 0.0342(9) Uani 1 1 d . . .
C6C C 0.2929(2) 0.49911(13) 0.51012(10) 0.0382(10) Uani 1 1 d . . .
C7C C 0.3142(4) 0.53740(17) 0.51614(13) 0.068(2) Uani 1 1 d . . .
H7C H 0.3239 0.5562 0.5016 0.082 Uiso 1 1 calc R . .
C8C C 0.3210(5) 0.54761(17) 0.54439(15) 0.094(3) Uani 1 1 d . . .
H8C H 0.3351 0.5741 0.5492 0.113 Uiso 1 1 calc R . .
C9C C 0.3079(4) 0.52003(16) 0.56582(13) 0.070(2) Uani 1 1 d . . .
H9C H 0.3128 0.5273 0.5851 0.084 Uiso 1 1 calc R . .
C10C C 0.2875(2) 0.48188(13) 0.55823(10) 0.0385(10) Uani 1 1 d . . .
C11C C 0.2748(2) 0.44753(13) 0.57750(10) 0.0342(9) Uani 1 1 d . . .
C12C C 0.2745(2) 0.45077(15) 0.60646(11) 0.0435(11) Uani 1 1 d . . .
H12C H 0.2828 0.4763 0.6152 0.052 Uiso 1 1 calc R . .
C13C C 0.2619(2) 0.41658(16) 0.62279(11) 0.0444(11) Uani 1 1 d . . .
H13C H 0.2614 0.4182 0.6428 0.053 Uiso 1 1 calc R . .
C14C C 0.2500(2) 0.37990(15) 0.60908(11) 0.0435(11) Uani 1 1 d . . .
H14C H 0.2412 0.3560 0.6197 0.052 Uiso 1 1 calc R . .
C15C C 0.2510(2) 0.37847(13) 0.58018(10) 0.0373(10) Uani 1 1 d . . .
H15C H 0.2429 0.3532 0.5711 0.045 Uiso 1 1 calc R . .
C16C C 0.1320(2) 0.44057(14) 0.52243(10) 0.0374(10) Uani 1 1 d . . .
H16C H 0.1466 0.4674 0.5260 0.045 Uiso 1 1 calc R . .
C17C C 0.0695(2) 0.43429(16) 0.52087(12) 0.0469(12) Uani 1 1 d . . .
H17C H 0.0422 0.4565 0.5229 0.056 Uiso 1 1 calc R . .
C18C C 0.0487(2) 0.39526(17) 0.51630(12) 0.0493(12) Uani 1 1 d . . .
H18C H 0.0066 0.3901 0.5154 0.059 Uiso 1 1 calc R . .
C19C C 0.0892(2) 0.36360(15) 0.51302(11) 0.0442(11) Uani 1 1 d . . .
H19C H 0.0752 0.3366 0.5098 0.053 Uiso 1 1 calc R . .
C20C C 0.1497(2) 0.37157(13) 0.51443(10) 0.0342(9) Uani 1 1 d . . .
C21C C 0.1976(2) 0.34046(12) 0.51125(9) 0.0332(9) Uani 1 1 d . . .
C22C C 0.1900(3) 0.29854(14) 0.50760(11) 0.0453(12) Uani 1 1 d . . .
H22C H 0.1507 0.2869 0.5068 0.054 Uiso 1 1 calc R . .
C23C C 0.2401(3) 0.27446(14) 0.50519(12) 0.0536(14) Uani 1 1 d . . .
H23C H 0.2355 0.2458 0.5027 0.064 Uiso 1 1 calc R . .
C24C C 0.2977(3) 0.29101(14) 0.50636(12) 0.0507(13) Uani 1 1 d . . .
H24C H 0.3324 0.2741 0.5045 0.061 Uiso 1 1 calc R . .
C25C C 0.3033(2) 0.33246(13) 0.51025(10) 0.0372(10) Uani 1 1 d . . .
C26C C 0.3598(2) 0.35602(14) 0.51253(10) 0.0377(10) Uani 1 1 d . . .
C27C C 0.4166(3) 0.33938(18) 0.50937(12) 0.0531(14) Uani 1 1 d . . .
H27C H 0.4214 0.3111 0.5056 0.064 Uiso 1 1 calc R . .
C28C C 0.4660(2) 0.3642(2) 0.51175(13) 0.0544(14) Uani 1 1 d . . .
H28C H 0.5053 0.3530 0.5097 0.065 Uiso 1 1 calc R . .
C29C C 0.4595(2) 0.4053(2) 0.51711(12) 0.0529(13) Uani 1 1 d . . .
H29C H 0.4935 0.4227 0.5188 0.063 Uiso 1 1 calc R . .
C30C C 0.4004(2) 0.42040(16) 0.52006(11) 0.0437(11) Uani 1 1 d . . .
H30C H 0.3949 0.4487 0.5238 0.052 Uiso 1 1 calc R . .
N1C N 0.26773(17) 0.44157(11) 0.48157(8) 0.0322(8) Uani 1 1 d . . .
N2C N 0.28114(17) 0.47249(10) 0.53093(8) 0.0319(8) Uani 1 1 d . . .
N3C N 0.26312(16) 0.41149(11) 0.56410(8) 0.0319(8) Uani 1 1 d . . .
N4C N 0.17169(16) 0.41020(10) 0.51909(8) 0.0297(7) Uani 1 1 d . . .
N5C N 0.25311(18) 0.35585(10) 0.51251(8) 0.0318(8) Uani 1 1 d . . .
N6C N 0.35195(16) 0.39678(11) 0.51784(8) 0.0337(8) Uani 1 1 d . . .
Cr1C Cr 0.26352(3) 0.414816(18) 0.520820(15) 0.02656(15) Uani 1 1 d . . .
C1D C 0.5493(2) 0.55519(16) 0.29096(12) 0.0483(12) Uani 1 1 d . . .
H1D H 0.5447 0.5402 0.3080 0.058 Uiso 1 1 calc R . .
C2D C 0.5979(3) 0.58145(19) 0.28798(16) 0.0636(17) Uani 1 1 d . . .
H2D H 0.6274 0.5837 0.3025 0.076 Uiso 1 1 calc R . .
C3D C 0.6027(3) 0.6040(2) 0.26386(19) 0.077(2) Uani 1 1 d . . .
H3D H 0.6347 0.6231 0.2617 0.092 Uiso 1 1 calc R . .
C4D C 0.5612(3) 0.5991(2) 0.24275(17) 0.0687(18) Uani 1 1 d . . .
H4D H 0.5644 0.6148 0.2259 0.082 Uiso 1 1 calc R . .
C5D C 0.5147(2) 0.57162(17) 0.24586(13) 0.0489(12) Uani 1 1 d . . .
C6D C 0.4700(2) 0.56108(17) 0.22402(12) 0.0465(12) Uani 1 1 d . . .
C7D C 0.4650(3) 0.5779(2) 0.19717(13) 0.0616(16) Uani 1 1 d . . .
H7D H 0.4919 0.5985 0.1908 0.074 Uiso 1 1 calc R . .
C8D C 0.4191(4) 0.5631(2) 0.17996(12) 0.0701(19) Uani 1 1 d . . .
H8D H 0.4148 0.5741 0.1615 0.084 Uiso 1 1 calc R . .
C9D C 0.3796(3) 0.5332(2) 0.18874(12) 0.0597(15) Uani 1 1 d . . .
H9D H 0.3485 0.5236 0.1766 0.072 Uiso 1 1 calc R . .
C10D C 0.3864(2) 0.51765(17) 0.21569(11) 0.0468(12) Uani 1 1 d . . .
C11D C 0.3489(3) 0.48662(18) 0.22916(12) 0.0515(13) Uani 1 1 d . . .
C12D C 0.3000(3) 0.4670(3) 0.21680(15) 0.072(2) Uani 1 1 d . . .
H12D H 0.2883 0.4733 0.1980 0.087 Uiso 1 1 calc R . .
C13D C 0.2690(3) 0.4385(3) 0.23202(18) 0.083(2) Uani 1 1 d . . .
H13D H 0.2352 0.4251 0.2238 0.100 Uiso 1 1 calc R . .
C14D C 0.2859(3) 0.4290(2) 0.25872(17) 0.075(2) Uani 1 1 d . . .
H14D H 0.2646 0.4088 0.2691 0.089 Uiso 1 1 calc R . .
C15D C 0.3344(3) 0.44908(18) 0.27057(13) 0.0564(14) Uani 1 1 d . . .
H15D H 0.3459 0.4426 0.2894 0.068 Uiso 1 1 calc R . .
C16D C 0.5248(3) 0.44907(19) 0.24747(13) 0.0586(15) Uani 1 1 d . . .
H16D H 0.5205 0.4634 0.2301 0.070 Uiso 1 1 calc R . .
C17D C 0.5640(3) 0.4160(2) 0.24892(16) 0.0700(18) Uani 1 1 d . . .
H17D H 0.5869 0.4080 0.2329 0.084 Uiso 1 1 calc R . .
C18D C 0.5688(3) 0.39539(19) 0.27335(16) 0.0658(17) Uani 1 1 d . . .
H18D H 0.5953 0.3727 0.2746 0.079 Uiso 1 1 calc R . .
C19D C 0.5357(3) 0.40678(17) 0.29666(15) 0.0589(15) Uani 1 1 d . . .
H19D H 0.5386 0.3919 0.3138 0.071 Uiso 1 1 calc R . .
C20D C 0.4983(2) 0.44035(15) 0.29451(12) 0.0449(11) Uani 1 1 d . . .
C21D C 0.4628(2) 0.45747(15) 0.31812(11) 0.0405(11) Uani 1 1 d . . .
C22D C 0.4589(3) 0.44253(17) 0.34553(13) 0.0509(13) Uani 1 1 d . . .
H22D H 0.4794 0.4182 0.3508 0.061 Uiso 1 1 calc R . .
C23D C 0.4246(3) 0.46375(19) 0.36479(12) 0.0550(14) Uani 1 1 d . . .
H23D H 0.4220 0.4542 0.3837 0.066 Uiso 1 1 calc R . .
C24D C 0.3939(3) 0.49880(17) 0.35713(11) 0.0496(12) Uani 1 1 d . . .
H24D H 0.3704 0.5134 0.3706 0.060 Uiso 1 1 calc R . .
C25D C 0.3980(2) 0.51217(15) 0.32950(10) 0.0402(10) Uani 1 1 d . . .
C26D C 0.3673(2) 0.54743(15) 0.31695(11) 0.0410(11) Uani 1 1 d . . .
C27D C 0.3279(3) 0.57278(19) 0.33119(12) 0.0545(14) Uani 1 1 d . . .
H27D H 0.3186 0.5678 0.3505 0.065 Uiso 1 1 calc R . .
C28D C 0.3020(3) 0.6053(2) 0.31727(14) 0.0646(17) Uani 1 1 d . . .
H28D H 0.2745 0.6227 0.3269 0.077 Uiso 1 1 calc R . .
C29D C 0.3160(3) 0.61273(19) 0.28938(14) 0.0623(16) Uani 1 1 d . . .
H29D H 0.2994 0.6355 0.2797 0.075 Uiso 1 1 calc R . .
C30D C 0.3552(3) 0.58587(17) 0.27583(12) 0.0508(13) Uani 1 1 d . . .
H30D H 0.3646 0.5903 0.2565 0.061 Uiso 1 1 calc R . .
N1D N 0.50866(18) 0.55040(12) 0.27033(9) 0.0402(9) Uani 1 1 d . . .
N2D N 0.43179(19) 0.53182(13) 0.23225(8) 0.0420(9) Uani 1 1 d . . .
N3D N 0.36563(19) 0.47730(13) 0.25646(9) 0.0436(10) Uani 1 1 d . . .
N4D N 0.49324(19) 0.46124(12) 0.26992(9) 0.0429(9) Uani 1 1 d . . .
N5D N 0.43328(18) 0.49147(12) 0.31093(8) 0.0379(9) Uani 1 1 d . . .
N6D N 0.38013(18) 0.55412(13) 0.28913(9) 0.0398(9) Uani 1 1 d . . .
Cr1D Cr 0.43677(3) 0.51107(2) 0.271405(16) 0.03416(17) Uani 1 1 d . . .
F2H F 0.14326(18) 0.46031(12) 0.58493(10) 0.0771(11) Uani 1 1 d . A .
F3HA F 0.1741(5) 0.5211(3) 0.6009(2) 0.1019(11) Uiso 0.550(4) 1 d P A 1
F3HB F 0.1524(6) 0.5269(4) 0.5805(3) 0.1019(11) Uiso 0.450(4) 1 d P A 2
F4HA F 0.1148(5) 0.4818(3) 0.6259(2) 0.1019(11) Uiso 0.550(4) 1 d P A 1
F4HB F 0.1554(6) 0.5033(4) 0.6241(3) 0.1019(11) Uiso 0.450(4) 1 d P A 2
F5HA F 0.0478(5) 0.4776(3) 0.5931(2) 0.1019(11) Uiso 0.550(4) 1 d P A 1
F5HB F 0.0698(6) 0.4727(4) 0.6185(3) 0.1019(11) Uiso 0.450(4) 1 d P A 2
F6HA F 0.1003(5) 0.5159(3) 0.5648(2) 0.1019(11) Uiso 0.550(4) 1 d P A 1
F6HB F 0.0585(6) 0.4932(4) 0.5756(3) 0.1019(11) Uiso 0.450(4) 1 d P A 2
F7H F 0.0742(2) 0.53956(12) 0.60819(10) 0.0911(14) Uani 1 1 d . A .
P1H P 0.11034(8) 0.50019(4) 0.59694(3) 0.0555(4) Uani 1 1 d . . .
F2E F 0.1657(3) 0.53664(16) 0.49607(11) 0.1012(16) Uani 1 1 d . . .
F3E F 0.0689(3) 0.5217(2) 0.4910(2) 0.214(5) Uani 1 1 d . . .
F4E F 0.1393(2) 0.49202(10) 0.46499(11) 0.0853(13) Uani 1 1 d . . .
F5E F 0.1685(2) 0.55476(16) 0.45190(14) 0.113(2) Uani 1 1 d . . .
F6E F 0.0966(3) 0.58215(13) 0.47775(11) 0.114(2) Uani 1 1 d . . .
F7E F 0.0741(3) 0.5402(2) 0.44526(16) 0.151(3) Uani 1 1 d . . .
P1E P 0.11648(6) 0.53650(4) 0.47083(3) 0.0472(3) Uani 1 1 d . . .
F2I F 0.48473(16) 0.76621(12) 0.50324(7) 0.0650(9) Uani 1 1 d . . .
F3I F 0.52666(17) 0.81152(11) 0.53204(7) 0.0604(9) Uani 1 1 d . . .
F4I F 0.52549(17) 0.82167(10) 0.48427(7) 0.0595(9) Uani 1 1 d . . .
F5I F 0.57142(16) 0.76144(10) 0.47807(7) 0.0592(9) Uani 1 1 d . . .
F6I F 0.57271(18) 0.75165(11) 0.52533(7) 0.0663(10) Uani 1 1 d . . .
F7I F 0.61322(17) 0.80766(14) 0.50656(9) 0.0768(11) Uani 1 1 d . . .
P1I P 0.54934(5) 0.78681(3) 0.50500(3) 0.0355(3) Uani 1 1 d . . .
F2B F 0.7775(2) 0.59175(12) 0.28669(10) 0.0813(12) Uani 1 1 d . . .
F3B F 0.71236(16) 0.63182(13) 0.31004(8) 0.0684(10) Uani 1 1 d . . .
F4B F 0.74095(17) 0.64859(14) 0.26592(8) 0.0708(10) Uani 1 1 d . . .
F5B F 0.83779(17) 0.64573(15) 0.28001(8) 0.0793(12) Uani 1 1 d . . .
F6B F 0.80911(17) 0.62939(11) 0.32411(7) 0.0626(9) Uani 1 1 d . . .
F7B F 0.77264(19) 0.68568(11) 0.30331(9) 0.0726(10) Uani 1 1 d . . .
P1B P 0.77513(6) 0.63873(4) 0.29492(3) 0.0438(3) Uani 1 1 d . . .
F2K F 0.7508(3) 0.51093(18) 0.68003(15) 0.135(2) Uani 1 1 d . . .
F3K F 0.8074(3) 0.5651(2) 0.68544(14) 0.149(3) Uani 1 1 d . . .
F4K F 0.7110(3) 0.5688(2) 0.66988(14) 0.131(2) Uani 1 1 d . . .
F5K F 0.7337(3) 0.5296(3) 0.63539(11) 0.154(3) Uani 1 1 d . . .
F6K F 0.8286(3) 0.5280(4) 0.6505(2) 0.212(5) Uani 1 1 d . . .
F7K F 0.7866(3) 0.5837(3) 0.6411(2) 0.194(5) Uani 1 1 d . . .
P1K P 0.77169(7) 0.54625(5) 0.66046(4) 0.0589(4) Uani 1 1 d . . .
F2C F 0.4812(3) 0.6406(2) 0.29903(12) 0.141(3) Uani 1 1 d . . .
F3C F 0.4622(4) 0.6061(2) 0.3359(2) 0.177(4) Uani 1 1 d . . .
F4C F 0.4140(2) 0.6675(2) 0.32700(14) 0.136(3) Uani 1 1 d . . .
F5C F 0.5041(3) 0.69628(16) 0.32406(18) 0.141(3) Uani 1 1 d . . .
F6C F 0.5492(2) 0.63792(16) 0.33470(12) 0.1058(18) Uani 1 1 d . . .
F7C F 0.4803(3) 0.6635(3) 0.36279(12) 0.163(4) Uani 1 1 d . . .
P1C P 0.48051(9) 0.65270(6) 0.33121(4) 0.0658(4) Uiso 1 1 d . . .
F2J F 0.73799(19) 0.67513(12) 0.56056(10) 0.0805(12) Uani 1 1 d . . .
F3J F 0.80483(17) 0.72659(10) 0.56257(8) 0.0608(9) Uani 1 1 d . . .
F4J F 0.8371(2) 0.66216(12) 0.55462(8) 0.0780(11) Uani 1 1 d . . .
F5J F 0.79046(17) 0.64158(10) 0.59447(9) 0.0671(10) Uani 1 1 d . . .
F6J F 0.75880(16) 0.70610(11) 0.60223(9) 0.0662(9) Uani 1 1 d . . .
F7J F 0.85720(15) 0.69284(11) 0.59603(8) 0.0624(9) Uani 1 1 d . . .
P1J P 0.79761(6) 0.68394(4) 0.57838(3) 0.0456(3) Uani 1 1 d . . .
F2 F 0.69519(17) 0.27183(11) 0.43316(7) 0.0625(9) Uani 1 1 d . . .
F3 F 0.66267(18) 0.20849(11) 0.42228(9) 0.0716(10) Uani 1 1 d . . .
F4 F 0.76166(17) 0.22440(12) 0.41804(9) 0.0721(10) Uani 1 1 d . . .
F5 F 0.73721(16) 0.27768(11) 0.39003(8) 0.0632(9) Uani 1 1 d . . .
F6 F 0.63933(15) 0.26199(10) 0.39381(7) 0.0565(8) Uani 1 1 d . . .
F7 F 0.70533(15) 0.21412(10) 0.37909(8) 0.0597(8) Uani 1 1 d . . .
P1 P 0.70025(6) 0.24313(4) 0.40613(3) 0.0443(3) Uani 1 1 d . . .
F2G F 0.34841(17) 0.53086(11) 0.63218(7) 0.0628(9) Uani 1 1 d . . .
F3G F 0.2725(2) 0.5247(2) 0.66260(9) 0.1047(18) Uani 1 1 d . . .
F4G F 0.3448(3) 0.57195(14) 0.67020(11) 0.111(2) Uani 1 1 d . . .
F5G F 0.41538(17) 0.52211(12) 0.66745(9) 0.0732(11) Uani 1 1 d . . .
F6G F 0.34313(18) 0.47575(12) 0.66099(8) 0.0703(10) Uani 1 1 d . . .
F7G F 0.3405(2) 0.51762(18) 0.69845(8) 0.1036(18) Uani 1 1 d . . .
P1G P 0.34433(7) 0.52422(5) 0.66557(3) 0.0541(4) Uani 1 1 d . . .
F2F F 0.4857(3) 0.5491(2) 0.58197(12) 0.126(2) Uani 1 1 d . . .
F3F F 0.4768(3) 0.56272(18) 0.53645(12) 0.1155(19) Uani 1 1 d . . .
F4F F 0.4654(4) 0.4983(2) 0.55226(14) 0.144(3) Uani 1 1 d . . .
F5F F 0.5603(3) 0.50143(15) 0.57318(11) 0.1046(17) Uani 1 1 d . . .
F6F F 0.5711(2) 0.56563(13) 0.55670(15) 0.1127(19) Uani 1 1 d . . .
F7F F 0.5537(3) 0.51435(18) 0.52688(11) 0.121(2) Uani 1 1 d . . .
P1F P 0.52041(15) 0.53141(6) 0.55420(4) 0.0940(8) Uani 1 1 d . . .
F2D F 0.3764(2) 0.69059(12) 0.49592(8) 0.0843(14) Uani 1 1 d . . .
F3D F 0.39389(17) 0.62546(15) 0.48342(9) 0.0812(12) Uani 1 1 d . . .
F4D F 0.33769(14) 0.66688(11) 0.45531(7) 0.0546(8) Uani 1 1 d . . .
F5D F 0.27555(17) 0.67929(9) 0.49171(7) 0.0572(8) Uani 1 1 d . . .
F6D F 0.33255(15) 0.63900(10) 0.51986(7) 0.0553(8) Uani 1 1 d . . .
F7D F 0.29440(15) 0.61494(8) 0.47890(8) 0.0565(8) Uani 1 1 d . . .
P1D P 0.33525(5) 0.65297(4) 0.48761(3) 0.0380(3) Uani 1 1 d . . .
F2L F 0.3630(2) 0.69597(14) 0.74404(13) 0.0992(16) Uani 1 1 d . . .
F3L F 0.3000(3) 0.7122(2) 0.77750(14) 0.144(3) Uani 1 1 d . . .
F4L F 0.3151(3) 0.64676(15) 0.76445(13) 0.1093(18) Uani 1 1 d . . .
F5L F 0.2916(4) 0.6629(3) 0.72146(15) 0.188(4) Uani 1 1 d . . .
F6L F 0.2767(3) 0.72724(19) 0.73330(17) 0.146(3) Uani 1 1 d . . .
F7L F 0.2260(2) 0.6796(3) 0.7545(2) 0.167(3) Uani 1 1 d . . .
P1L P 0.29409(7) 0.68726(5) 0.74935(3) 0.0541(3) Uani 1 1 d . . .
C29S C 0.4283(3) 0.41888(19) 0.59986(13) 0.0553(14) Uani 1 1 d . . .
C30S C 0.4530(4) 0.4515(2) 0.61673(17) 0.0752(19) Uani 1 1 d . . .
H30A H 0.4455 0.4777 0.6074 0.113 Uiso 1 1 calc . . .
H30E H 0.4966 0.4474 0.6190 0.113 Uiso 1 1 calc . . .
H30F H 0.4337 0.4515 0.6354 0.113 Uiso 1 1 calc . . .
N28S N 0.4088(3) 0.39345(16) 0.58597(12) 0.0620(13) Uani 1 1 d . . .
C14S C 0.0076(8) 0.5451(6) 0.6709(4) 0.143(8) Uani 1 1 d . . .
C15S C -0.0299(6) 0.5176(7) 0.6540(4) 0.200(11) Uani 1 1 d . . .
H15A H -0.0346 0.5288 0.6349 0.300 Uiso 1 1 calc . . .
H15E H -0.0696 0.5148 0.6629 0.300 Uiso 1 1 calc . . .
H15F H -0.0105 0.4907 0.6529 0.300 Uiso 1 1 calc . . .
N13S N 0.0361(9) 0.5678(6) 0.6843(4) 0.206(9) Uani 1 1 d . . .
C17S C 0.8512(4) 0.4787(3) 0.7232(2) 0.093(3) Uani 1 1 d . . .
C18S C 0.7953(5) 0.4685(4) 0.7356(2) 0.115(4) Uani 1 1 d . . .
H18A H 0.7629 0.4834 0.7260 0.173 Uiso 1 1 calc . . .
H18E H 0.7958 0.4760 0.7557 0.173 Uiso 1 1 calc . . .
H18F H 0.7884 0.4390 0.7338 0.173 Uiso 1 1 calc . . .
N16S N 0.8987(4) 0.4859(3) 0.7140(3) 0.139(4) Uani 1 1 d . . .
C2S C 0.5908(4) 0.3647(2) 0.37874(16) 0.0706(18) Uani 1 1 d . . .
C3S C 0.6464(5) 0.3682(3) 0.3939(2) 0.106(3) Uani 1 1 d . . .
H3SA H 0.6698 0.3911 0.3863 0.160 Uiso 1 1 calc . . .
H3SB H 0.6695 0.3428 0.3919 0.160 Uiso 1 1 calc . . .
H3SC H 0.6378 0.3730 0.4140 0.160 Uiso 1 1 calc . . .
N1S N 0.5464(3) 0.3614(2) 0.36680(15) 0.0808(17) Uani 1 1 d . . .
C26S C 0.4709(4) 0.6948(2) 0.23122(19) 0.080(2) Uani 1 1 d . . .
C27S C 0.4293(5) 0.7106(3) 0.25258(19) 0.093(3) Uani 1 1 d . . .
H27A H 0.3876 0.7073 0.2459 0.139 Uiso 1 1 calc . . .
H27E H 0.4376 0.7396 0.2559 0.139 Uiso 1 1 calc . . .
H27F H 0.4346 0.6954 0.2702 0.139 Uiso 1 1 calc . . .
N25S N 0.5023(4) 0.6825(3) 0.2145(2) 0.108(3) Uani 1 1 d . . .
C20S C 0.5872(6) 0.6505(4) 0.7276(4) 0.137(5) Uani 1 1 d . . .
C21S C 0.5909(6) 0.6398(3) 0.7600(3) 0.141(5) Uani 1 1 d . . .
H21A H 0.5757 0.6120 0.7631 0.211 Uiso 1 1 calc R . .
H21B H 0.5664 0.6592 0.7708 0.211 Uiso 1 1 calc R . .
H21C H 0.6330 0.6414 0.7663 0.211 Uiso 1 1 calc R . .
N19S N 0.5809(6) 0.6587(6) 0.7049(4) 0.215(9) Uani 1 1 d . . .
C5S C 0.5928(6) 0.7479(4) 0.2826(2) 0.119(4) Uani 1 1 d . . .
C6S C 0.6200(6) 0.7113(4) 0.2748(2) 0.140(5) Uani 1 1 d . . .
H6SA H 0.6037 0.7022 0.2566 0.209 Uiso 1 1 calc . . .
H6SB H 0.6120 0.6905 0.2892 0.209 Uiso 1 1 calc . . .
H6SC H 0.6637 0.7154 0.2730 0.209 Uiso 1 1 calc . . .
N4S N 0.5699(7) 0.7768(4) 0.2900(3) 0.186(6) Uani 1 1 d . . .
C8S C 0.1192(6) 0.5863(3) 0.3585(3) 0.114(4) Uani 1 1 d . . .
C9S C 0.1690(8) 0.5703(4) 0.3766(3) 0.173(7) Uani 1 1 d . . .
H9SA H 0.1946 0.5520 0.3655 0.260 Uiso 1 1 calc . . .
H9SB H 0.1519 0.5553 0.3927 0.260 Uiso 1 1 calc . . .
H9SC H 0.1934 0.5932 0.3836 0.260 Uiso 1 1 calc . . .
N7S N 0.0818(5) 0.6004(3) 0.3459(3) 0.143(4) Uani 1 1 d . . .
C23S C 0.6406(5) 0.4143(2) 0.59018(16) 0.083(2) Uani 1 1 d . . .
C24S C 0.5818(4) 0.4019(3) 0.5821(3) 0.108(3) Uani 1 1 d . . .
H24A H 0.5838 0.3874 0.5640 0.162 Uiso 1 1 calc . . .
H24E H 0.5559 0.4260 0.5801 0.162 Uiso 1 1 calc . . .
H24F H 0.5650 0.3837 0.5965 0.162 Uiso 1 1 calc . . .
N22S N 0.6872(4) 0.4255(2) 0.59834(14) 0.092(2) Uani 1 1 d . . .
C11S C 0.7150(5) 0.3098(4) 0.6279(2) 0.119(5) Uani 1 1 d . . .
C12S C 0.6591(6) 0.2946(4) 0.6162(3) 0.139(5) Uani 1 1 d . . .
H12A H 0.6571 0.3015 0.5961 0.208 Uiso 1 1 calc . . .
H12E H 0.6250 0.3071 0.6261 0.208 Uiso 1 1 calc . . .
H12F H 0.6574 0.2648 0.6184 0.208 Uiso 1 1 calc . . .
N10S N 0.7572(5) 0.3223(4) 0.63668(19) 0.144(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.335(6) . ?
C1 C2 1.379(8) . ?
C2 C3 1.352(9) . ?
C3 C4 1.393(8) . ?
C4 C5 1.373(7) . ?
C5 N1 1.364(6) . ?
C5 C6 1.471(7) . ?
C6 N2 1.341(6) . ?
C6 C7 1.397(7) . ?
C7 C8 1.380(8) . ?
C8 C9 1.382(8) . ?
C9 C10 1.386(7) . ?
C10 N2 1.344(6) . ?
C10 C11 1.454(7) . ?
C11 N3 1.362(6) . ?
C11 C12 1.374(7) . ?
C12 C13 1.380(8) . ?
C13 C14 1.369(8) . ?
C14 C15 1.387(7) . ?
C15 N3 1.343(6) . ?
C16 N4 1.314(8) . ?
C16 C17 1.403(9) . ?
C17 C18 1.391(11) . ?
C18 C19 1.359(11) . ?
C19 C20 1.372(8) . ?
C20 N4 1.402(7) . ?
C20 C21 1.456(9) . ?
C21 N5 1.332(7) . ?
C21 C22 1.410(8) . ?
C22 C23 1.362(10) . ?
C23 C24 1.373(10) . ?
C24 C25 1.396(7) . ?
C25 N5 1.345(7) . ?
C25 C26 1.445(8) . ?
C26 N6 1.360(6) . ?
C26 C27 1.419(8) . ?
C27 C28 1.360(9) . ?
C28 C29 1.373(9) . ?
C29 C30 1.387(8) . ?
C30 N6 1.340(7) . ?
N1 Cr1 2.067(4) . ?
N2 Cr1 1.987(3) . ?
N3 Cr1 2.050(4) . ?
N4 Cr1 2.041(4) . ?
N5 Cr1 1.997(4) . ?
N6 Cr1 2.083(4) . ?
C1B N1B 1.353(7) . ?
C1B C2B 1.381(9) . ?
C2B C3B 1.371(11) . ?
C3B C4B 1.385(10) . ?
C4B C5B 1.367(7) . ?
C5B N1B 1.358(6) . ?
C5B C6B 1.474(7) . ?
C6B N2B 1.350(6) . ?
C6B C7B 1.391(7) . ?
C7B C8B 1.382(9) . ?
C8B C9B 1.376(9) . ?
C9B C10B 1.397(7) . ?
C10B N2B 1.344(6) . ?
C10B C11B 1.463(7) . ?
C11B N3B 1.370(6) . ?
C11B C12B 1.377(7) . ?
C12B C13B 1.381(8) . ?
C13B C14B 1.375(8) . ?
C14B C15B 1.391(7) . ?
C15B N3B 1.321(6) . ?
C16B N4B 1.325(6) . ?
C16B C17B 1.363(8) . ?
C17B C18B 1.392(9) . ?
C18B C19B 1.376(8) . ?
C19B C20B 1.371(7) . ?
C20B N4B 1.363(6) . ?
C20B C21B 1.480(6) . ?
C21B N5B 1.334(6) . ?
C21B C22B 1.384(6) . ?
C22B C23B 1.380(7) . ?
C23B C24B 1.389(7) . ?
C24B C25B 1.380(6) . ?
C25B N5B 1.350(6) . ?
C25B C26B 1.468(6) . ?
C26B N6B 1.364(6) . ?
C26B C27B 1.380(6) . ?
C27B C28B 1.390(7) . ?
C28B C29B 1.369(7) . ?
C29B C30B 1.383(7) . ?
C30B N6B 1.339(6) . ?
N1B Cr1B 2.064(4) . ?
N2B Cr1B 1.989(3) . ?
N3B Cr1B 2.048(4) . ?
N4B Cr1B 2.069(4) . ?
N5B Cr1B 1.991(3) . ?
N6B Cr1B 2.056(4) . ?
C1C N1C 1.342(6) . ?
C1C C2C 1.384(7) . ?
C2C C3C 1.386(8) . ?
C3C C4C 1.371(8) . ?
C4C C5C 1.383(7) . ?
C5C N1C 1.358(6) . ?
C5C C6C 1.477(7) . ?
C6C N2C 1.341(6) . ?
C6C C7C 1.369(7) . ?
C7C C8C 1.387(9) . ?
C8C C9C 1.389(9) . ?
C9C C10C 1.376(7) . ?
C10C N2C 1.336(6) . ?
C10C C11C 1.475(6) . ?
C11C N3C 1.364(6) . ?
C11C C12C 1.375(7) . ?
C12C C13C 1.388(7) . ?
C13C C14C 1.390(7) . ?
C14C C15C 1.369(7) . ?
C15C N3C 1.349(6) . ?
C16C N4C 1.337(6) . ?
C16C C17C 1.401(7) . ?
C17C C18C 1.375(8) . ?
C18C C19C 1.378(8) . ?
C19C C20C 1.367(7) . ?
C20C N4C 1.373(5) . ?
C20C C21C 1.478(7) . ?
C21C N5C 1.331(6) . ?
C21C C22C 1.393(6) . ?
C22C C23C 1.367(8) . ?
C23C C24C 1.386(9) . ?
C24C C25C 1.375(7) . ?
C25C N5C 1.355(6) . ?
C25C C26C 1.473(7) . ?
C26C N6C 1.369(6) . ?
C26C C27C 1.381(7) . ?
C27C C28C 1.369(9) . ?
C28C C29C 1.374(9) . ?
C29C C30C 1.407(8) . ?
C30C N6C 1.326(7) . ?
N1C Cr1C 2.056(4) . ?
N2C Cr1C 1.986(3) . ?
N3C Cr1C 2.052(4) . ?
N4C Cr1C 2.042(4) . ?
N5C Cr1C 1.983(3) . ?
N6C Cr1C 2.051(4) . ?
C1D N1D 1.338(7) . ?
C1D C2D 1.385(8) . ?
C2D C3D 1.364(11) . ?
C3D C4D 1.367(11) . ?
C4D C5D 1.375(8) . ?
C5D N1D 1.358(7) . ?
C5D C6D 1.474(8) . ?
C6D N2D 1.336(7) . ?
C6D C7D 1.389(8) . ?
C7D C8D 1.389(10) . ?
C8D C9D 1.377(10) . ?
C9D C10D 1.383(8) . ?
C10D N2D 1.356(7) . ?
C10D C11D 1.459(9) . ?
C11D N3D 1.379(7) . ?
C11D C12D 1.389(8) . ?
C12D C13D 1.365(12) . ?
C13D C14D 1.354(11) . ?
C14D C15D 1.379(9) . ?
C15D N3D 1.334(8) . ?
C16D N4D 1.333(7) . ?
C16D C17D 1.390(9) . ?
C17D C18D 1.342(10) . ?
C18D C19D 1.375(10) . ?
C19D C20D 1.380(8) . ?
C20D N4D 1.355(7) . ?
C20D C21D 1.477(8) . ?
C21D N5D 1.335(6) . ?
C21D C22D 1.389(8) . ?
C22D C23D 1.375(9) . ?
C23D C24D 1.382(9) . ?
C24D C25D 1.382(7) . ?
C25D N5D 1.357(6) . ?
C25D C26D 1.466(7) . ?
C26D N6D 1.365(7) . ?
C26D C27D 1.380(8) . ?
C27D C28D 1.377(9) . ?
C28D C29D 1.378(10) . ?
C29D C30D 1.393(8) . ?
C30D N6D 1.334(7) . ?
N1D Cr1D 2.049(4) . ?
N2D Cr1D 1.977(4) . ?
N3D Cr1D 2.051(4) . ?
N4D Cr1D 2.057(4) . ?
N5D Cr1D 1.979(4) . ?
N6D Cr1D 2.065(4) . ?
F2H P1H 1.600(4) . ?
F3HA P1H 1.580(10) . ?
F3HB P1H 1.496(12) . ?
F4HA P1H 1.502(10) . ?
F4HB P1H 1.631(13) . ?
F5HA P1H 1.580(10) . ?
F5HB P1H 1.630(13) . ?
F6HA P1H 1.619(10) . ?
F6HB P1H 1.546(13) . ?
F7H P1H 1.608(4) . ?
F2E P1E 1.618(5) . ?
F3E P1E 1.504(5) . ?
F4E P1E 1.566(4) . ?
F5E P1E 1.577(5) . ?
F6E P1E 1.591(4) . ?
F7E P1E 1.536(5) . ?
F2I P1I 1.585(3) . ?
F3I P1I 1.595(3) . ?
F4I P1I 1.595(3) . ?
F5I P1I 1.598(3) . ?
F6I P1I 1.587(3) . ?
F7I P1I 1.573(4) . ?
F2B P1B 1.587(4) . ?
F3B P1B 1.580(3) . ?
F4B P1B 1.601(4) . ?
F5B P1B 1.574(4) . ?
F6B P1B 1.603(4) . ?
F7B P1B 1.588(4) . ?
F2K P1K 1.552(5) . ?
F3K P1K 1.551(6) . ?
F4K P1K 1.597(6) . ?
F5K P1K 1.554(5) . ?
F6K P1K 1.474(6) . ?
F7K P1K 1.565(6) . ?
F2C P1C 1.574(5) . ?
F3C P1C 1.593(7) . ?
F4C P1C 1.563(5) . ?
F5C P1C 1.556(6) . ?
F6C P1C 1.606(5) . ?
F7C P1C 1.537(5) . ?
F2J P1J 1.594(4) . ?
F3J P1J 1.592(3) . ?
F4J P1J 1.593(4) . ?
F5J P1J 1.590(3) . ?
F6J P1J 1.594(4) . ?
F7J P1J 1.589(4) . ?
F2 P1 1.591(3) . ?
F3 P1 1.601(4) . ?
F4 P1 1.595(4) . ?
F5 P1 1.591(4) . ?
F6 P1 1.595(3) . ?
F7 P1 1.598(3) . ?
F2G P1G 1.598(4) . ?
F3G P1G 1.597(5) . ?
F4G P1G 1.578(5) . ?
F5G P1G 1.578(4) . ?
F6G P1G 1.601(4) . ?
F7G P1G 1.574(4) . ?
F2F P1F 1.630(6) . ?
F3F P1F 1.640(6) . ?
F4F P1F 1.635(6) . ?
F5F P1F 1.598(5) . ?
F6F P1F 1.591(5) . ?
F7F P1F 1.590(6) . ?
F2D P1D 1.582(3) . ?
F3D P1D 1.593(4) . ?
F4D P1D 1.596(3) . ?
F5D P1D 1.590(3) . ?
F6D P1D 1.595(3) . ?
F7D P1D 1.593(3) . ?
F2L P1L 1.574(5) . ?
F3L P1L 1.568(6) . ?
F4L P1L 1.577(5) . ?
F5L P1L 1.543(6) . ?
F6L P1L 1.562(5) . ?
F7L P1L 1.549(5) . ?
C29S N28S 1.146(8) . ?
C29S C30S 1.440(10) . ?
C14S N13S 1.17(2) . ?
C14S C15S 1.46(3) . ?
C17S N16S 1.163(12) . ?
C17S C18S 1.411(14) . ?
C2S N1S 1.140(10) . ?
C2S C3S 1.430(13) . ?
C26S N25S 1.129(11) . ?
C26S C27S 1.463(13) . ?
C20S N19S 1.12(2) . ?
C20S C21S 1.58(2) . ?
C5S N4S 1.130(14) . ?
C5S C6S 1.391(16) . ?
C8S N7S 1.121(13) . ?
C8S C9S 1.493(17) . ?
C23S N22S 1.163(11) . ?
C23S C24S 1.417(14) . ?
C11S N10S 1.103(15) . ?
C11S C12S 1.445(17) . ?

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 C1 C2 121.6(5) . . ?
C3 C2 C1 120.1(5) . . ?
C2 C3 C4 119.3(5) . . ?
C5 C4 C3 118.7(5) . . ?
N1 C5 C4 121.5(5) . . ?
N1 C5 C6 113.8(4) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C7 119.9(5) . . ?
N2 C6 C5 114.0(4) . . ?
C7 C6 C5 126.1(5) . . ?
C8 C7 C6 118.0(5) . . ?
C7 C8 C9 121.0(5) . . ?
C8 C9 C10 119.1(5) . . ?
N2 C10 C9 119.1(5) . . ?
N2 C10 C11 113.1(4) . . ?
C9 C10 C11 127.8(5) . . ?
N3 C11 C12 120.9(5) . . ?
N3 C11 C10 114.8(4) . . ?
C12 C11 C10 124.3(4) . . ?
C11 C12 C13 120.1(5) . . ?
C14 C13 C12 118.8(5) . . ?
C13 C14 C15 119.8(5) . . ?
N3 C15 C14 121.4(5) . . ?
N4 C16 C17 122.1(6) . . ?
C18 C17 C16 116.5(7) . . ?
C19 C18 C17 122.1(6) . . ?
C18 C19 C20 119.4(6) . . ?
C19 C20 N4 119.4(6) . . ?
C19 C20 C21 125.7(6) . . ?
N4 C20 C21 114.8(5) . . ?
N5 C21 C22 120.4(6) . . ?
N5 C21 C20 113.3(5) . . ?
C22 C21 C20 126.3(5) . . ?
C23 C22 C21 116.6(6) . . ?
C22 C23 C24 123.4(6) . . ?
C23 C24 C25 117.5(6) . . ?
N5 C25 C24 119.6(6) . . ?
N5 C25 C26 114.4(4) . . ?
C24 C25 C26 125.9(5) . . ?
N6 C26 C27 121.0(5) . . ?
N6 C26 C25 114.1(5) . . ?
C27 C26 C25 124.8(5) . . ?
C28 C27 C26 118.5(5) . . ?
C27 C28 C29 120.7(6) . . ?
C28 C29 C30 118.5(6) . . ?
N6 C30 C29 122.8(5) . . ?
C1 N1 C5 118.8(4) . . ?
C1 N1 Cr1 126.3(3) . . ?
C5 N1 Cr1 114.9(3) . . ?
C6 N2 C10 122.9(4) . . ?
C6 N2 Cr1 118.3(3) . . ?
C10 N2 Cr1 118.4(3) . . ?
C15 N3 C11 119.1(4) . . ?
C15 N3 Cr1 126.3(3) . . ?
C11 N3 Cr1 114.6(3) . . ?
C16 N4 C20 120.4(5) . . ?
C16 N4 Cr1 125.8(4) . . ?
C20 N4 Cr1 113.7(4) . . ?
C21 N5 C25 122.4(5) . . ?
C21 N5 Cr1 118.9(4) . . ?
C25 N5 Cr1 118.5(3) . . ?
C30 N6 C26 118.5(5) . . ?
C30 N6 Cr1 126.4(3) . . ?
C26 N6 Cr1 115.1(4) . . ?
N2 Cr1 N5 175.76(18) . . ?
N2 Cr1 N4 105.06(17) . . ?
N5 Cr1 N4 79.15(19) . . ?
N2 Cr1 N3 78.61(15) . . ?
N5 Cr1 N3 100.91(15) . . ?
N4 Cr1 N3 92.88(16) . . ?
N2 Cr1 N1 78.62(15) . . ?
N5 Cr1 N1 101.98(16) . . ?
N4 Cr1 N1 90.67(17) . . ?
N3 Cr1 N1 157.09(15) . . ?
N2 Cr1 N6 98.17(16) . . ?
N5 Cr1 N6 77.63(18) . . ?
N4 Cr1 N6 156.74(17) . . ?
N3 Cr1 N6 92.88(15) . . ?
N1 Cr1 N6 92.73(16) . . ?
N1B C1B C2B 120.6(6) . . ?
C3B C2B C1B 120.4(6) . . ?
C2B C3B C4B 118.9(6) . . ?
C5B C4B C3B 119.0(6) . . ?
N1B C5B C4B 122.3(5) . . ?
N1B C5B C6B 113.9(4) . . ?
C4B C5B C6B 123.8(5) . . ?
N2B C6B C7B 119.6(5) . . ?
N2B C6B C5B 113.4(4) . . ?
C7B C6B C5B 127.0(5) . . ?
C8B C7B C6B 118.3(5) . . ?
C9B C8B C7B 121.4(5) . . ?
C8B C9B C10B 118.6(5) . . ?
N2B C10B C9B 119.2(5) . . ?
N2B C10B C11B 113.2(4) . . ?
C9B C10B C11B 127.5(5) . . ?
N3B C11B C12B 121.2(4) . . ?
N3B C11B C10B 114.3(4) . . ?
C12B C11B C10B 124.6(4) . . ?
C11B C12B C13B 119.2(5) . . ?
C14B C13B C12B 119.7(5) . . ?
C13B C14B C15B 118.4(5) . . ?
N3B C15B C14B 122.7(5) . . ?
N4B C16B C17B 122.8(5) . . ?
C16B C17B C18B 118.8(5) . . ?
C19B C18B C17B 118.8(5) . . ?
C20B C19B C18B 119.6(5) . . ?
N4B C20B C19B 121.0(4) . . ?
N4B C20B C21B 114.4(4) . . ?
C19B C20B C21B 124.5(4) . . ?
N5B C21B C22B 120.0(4) . . ?
N5B C21B C20B 112.9(4) . . ?
C22B C21B C20B 127.1(4) . . ?
C23B C22B C21B 118.6(4) . . ?
C22B C23B C24B 120.9(4) . . ?
C25B C24B C23B 118.0(4) . . ?
N5B C25B C24B 120.2(4) . . ?
N5B C25B C26B 113.0(4) . . ?
C24B C25B C26B 126.8(4) . . ?
N6B C26B C27B 120.9(4) . . ?
N6B C26B C25B 115.2(4) . . ?
C27B C26B C25B 123.9(4) . . ?
C26B C27B C28B 119.2(4) . . ?
C29B C28B C27B 119.0(4) . . ?
C28B C29B C30B 120.0(4) . . ?
N6B C30B C29B 121.1(4) . . ?
C1B N1B C5B 118.7(4) . . ?
C1B N1B Cr1B 125.9(4) . . ?
C5B N1B Cr1B 115.4(3) . . ?
C10B N2B C6B 122.8(4) . . ?
C10B N2B Cr1B 118.5(3) . . ?
C6B N2B Cr1B 118.5(3) . . ?
C15B N3B C11B 118.9(4) . . ?
C15B N3B Cr1B 126.1(3) . . ?
C11B N3B Cr1B 114.8(3) . . ?
C16B N4B C20B 119.0(4) . . ?
C16B N4B Cr1B 125.8(3) . . ?
C20B N4B Cr1B 114.7(3) . . ?
C21B N5B C25B 122.2(4) . . ?
C21B N5B Cr1B 119.3(3) . . ?
C25B N5B Cr1B 118.4(3) . . ?
C30B N6B C26B 119.6(4) . . ?
C30B N6B Cr1B 126.0(3) . . ?
C26B N6B Cr1B 114.4(3) . . ?
N2B Cr1B N5B 178.58(15) . . ?
N2B Cr1B N3B 78.78(15) . . ?
N5B Cr1B N3B 102.46(14) . . ?
N2B Cr1B N6B 100.23(14) . . ?
N5B Cr1B N6B 79.02(14) . . ?
N3B Cr1B N6B 94.14(14) . . ?
N2B Cr1B N1B 78.49(16) . . ?
N5B Cr1B N1B 100.29(15) . . ?
N3B Cr1B N1B 157.23(15) . . ?
N6B Cr1B N1B 91.15(15) . . ?
N2B Cr1B N4B 102.39(15) . . ?
N5B Cr1B N4B 78.40(15) . . ?
N3B Cr1B N4B 89.04(15) . . ?
N6B Cr1B N4B 157.35(15) . . ?
N1B Cr1B N4B 94.54(16) . . ?
N1C C1C C2C 121.5(5) . . ?
C1C C2C C3C 119.2(5) . . ?
C4C C3C C2C 119.4(5) . . ?
C3C C4C C5C 119.4(5) . . ?
N1C C5C C4C 121.3(4) . . ?
N1C C5C C6C 114.5(4) . . ?
C4C C5C C6C 124.3(4) . . ?
N2C C6C C7C 120.6(5) . . ?
N2C C6C C5C 113.0(4) . . ?
C7C C6C C5C 126.4(5) . . ?
C6C C7C C8C 117.3(5) . . ?
C7C C8C C9C 121.6(5) . . ?
C10C C9C C8C 117.9(5) . . ?
N2C C10C C9C 119.7(5) . . ?
N2C C10C C11C 113.8(4) . . ?
C9C C10C C11C 126.4(5) . . ?
N3C C11C C12C 121.9(4) . . ?
N3C C11C C10C 114.1(4) . . ?
C12C C11C C10C 124.0(4) . . ?
C11C C12C C13C 119.6(5) . . ?
C12C C13C C14C 118.3(5) . . ?
C15C C14C C13C 119.5(4) . . ?
N3C C15C C14C 122.7(4) . . ?
N4C C16C C17C 122.3(4) . . ?
C18C C17C C16C 118.4(5) . . ?
C17C C18C C19C 119.9(5) . . ?
C20C C19C C18C 119.2(5) . . ?
C19C C20C N4C 122.1(4) . . ?
C19C C20C C21C 124.6(4) . . ?
N4C C20C C21C 113.3(4) . . ?
N5C C21C C22C 119.3(5) . . ?
N5C C21C C20C 113.5(4) . . ?
C22C C21C C20C 127.2(5) . . ?
C23C C22C C21C 118.7(5) . . ?
C22C C23C C24C 121.3(4) . . ?
C25C C24C C23C 118.3(5) . . ?
N5C C25C C24C 119.6(5) . . ?
N5C C25C C26C 113.3(4) . . ?
C24C C25C C26C 127.1(5) . . ?
N6C C26C C27C 121.3(5) . . ?
N6C C26C C25C 114.6(4) . . ?
C27C C26C C25C 124.1(4) . . ?
C28C C27C C26C 119.1(5) . . ?
C27C C28C C29C 120.8(5) . . ?
C28C C29C C30C 117.4(5) . . ?
N6C C30C C29C 122.7(5) . . ?
C1C N1C C5C 119.3(4) . . ?
C1C N1C Cr1C 125.9(3) . . ?
C5C N1C Cr1C 114.8(3) . . ?
C10C N2C C6C 122.7(4) . . ?
C10C N2C Cr1C 118.2(3) . . ?
C6C N2C Cr1C 118.6(3) . . ?
C15C N3C C11C 117.9(4) . . ?
C15C N3C Cr1C 127.4(3) . . ?
C11C N3C Cr1C 114.7(3) . . ?
C16C N4C C20C 118.0(4) . . ?
C16C N4C Cr1C 126.6(3) . . ?
C20C N4C Cr1C 115.4(3) . . ?
C21C N5C C25C 122.8(4) . . ?
C21C N5C Cr1C 119.0(3) . . ?
C25C N5C Cr1C 118.0(3) . . ?
C30C N6C C26C 118.7(4) . . ?
C30C N6C Cr1C 126.8(3) . . ?
C26C N6C Cr1C 114.4(3) . . ?
N5C Cr1C N2C 174.63(16) . . ?
N5C Cr1C N4C 78.70(15) . . ?
N2C Cr1C N4C 106.02(15) . . ?
N5C Cr1C N6C 79.48(16) . . ?
N2C Cr1C N6C 95.87(16) . . ?
N4C Cr1C N6C 158.09(15) . . ?
N5C Cr1C N3C 98.39(14) . . ?
N2C Cr1C N3C 79.08(15) . . ?
N4C Cr1C N3C 91.83(15) . . ?
N6C Cr1C N3C 93.30(15) . . ?
N5C Cr1C N1C 103.91(15) . . ?
N2C Cr1C N1C 78.71(15) . . ?
N4C Cr1C N1C 92.31(15) . . ?
N6C Cr1C N1C 90.97(15) . . ?
N3C Cr1C N1C 157.70(14) . . ?
N1D C1D C2D 121.5(6) . . ?
C3D C2D C1D 118.8(6) . . ?
C2D C3D C4D 119.8(6) . . ?
C3D C4D C5D 120.1(6) . . ?
N1D C5D C4D 120.0(6) . . ?
N1D C5D C6D 114.3(5) . . ?
C4D C5D C6D 125.6(6) . . ?
N2D C6D C7D 120.0(6) . . ?
N2D C6D C5D 112.9(5) . . ?
C7D C6D C5D 127.1(6) . . ?
C6D C7D C8D 117.2(6) . . ?
C9D C8D C7D 122.3(6) . . ?
C8D C9D C10D 118.1(6) . . ?
N2D C10D C9D 119.2(6) . . ?
N2D C10D C11D 114.0(5) . . ?
C9D C10D C11D 126.7(5) . . ?
N3D C11D C12D 120.1(6) . . ?
N3D C11D C10D 114.3(5) . . ?
C12D C11D C10D 125.6(6) . . ?
C13D C12D C11D 119.1(7) . . ?
C14D C13D C12D 120.7(6) . . ?
C13D C14D C15D 119.0(7) . . ?
N3D C15D C14D 122.1(6) . . ?
N4D C16D C17D 121.4(6) . . ?
C18D C17D C16D 118.9(7) . . ?
C17D C18D C19D 120.9(6) . . ?
C18D C19D C20D 118.4(6) . . ?
N4D C20D C19D 121.0(6) . . ?
N4D C20D C21D 114.5(4) . . ?
C19D C20D C21D 124.5(5) . . ?
N5D C21D C22D 120.0(5) . . ?
N5D C21D C20D 112.6(4) . . ?
C22D C21D C20D 127.3(5) . . ?
C23D C22D C21D 118.4(5) . . ?
C22D C23D C24D 121.1(5) . . ?
C23D C24D C25D 118.6(5) . . ?
N5D C25D C24D 119.6(5) . . ?
N5D C25D C26D 113.4(4) . . ?
C24D C25D C26D 127.0(5) . . ?
N6D C26D C27D 120.4(5) . . ?
N6D C26D C25D 114.9(4) . . ?
C27D C26D C25D 124.7(5) . . ?
C28D C27D C26D 119.6(6) . . ?
C27D C28D C29D 120.1(6) . . ?
C28D C29D C30D 118.1(6) . . ?
N6D C30D C29D 122.1(6) . . ?
C1D N1D C5D 119.8(5) . . ?
C1D N1D Cr1D 125.4(4) . . ?
C5D N1D Cr1D 114.8(3) . . ?
C6D N2D C10D 123.1(5) . . ?
C6D N2D Cr1D 119.0(4) . . ?
C10D N2D Cr1D 117.8(4) . . ?
C15D N3D C11D 118.9(5) . . ?
C15D N3D Cr1D 126.8(4) . . ?
C11D N3D Cr1D 114.2(4) . . ?
C16D N4D C20D 119.4(5) . . ?
C16D N4D Cr1D 125.7(4) . . ?
C20D N4D Cr1D 114.9(4) . . ?
C21D N5D C25D 122.2(4) . . ?
C21D N5D Cr1D 119.5(3) . . ?
C25D N5D Cr1D 118.2(3) . . ?
C30D N6D C26D 119.6(5) . . ?
C30D N6D Cr1D 126.2(4) . . ?
C26D N6D Cr1D 114.2(3) . . ?
N2D Cr1D N5D 174.43(18) . . ?
N2D Cr1D N1D 78.72(18) . . ?
N5D Cr1D N1D 104.91(17) . . ?
N2D Cr1D N3D 79.56(18) . . ?
N5D Cr1D N3D 96.98(17) . . ?
N1D Cr1D N3D 158.06(18) . . ?
N2D Cr1D N4D 105.91(18) . . ?
N5D Cr1D N4D 78.42(18) . . ?
N1D Cr1D N4D 91.40(17) . . ?
N3D Cr1D N4D 91.63(17) . . ?
N2D Cr1D N6D 96.47(17) . . ?
N5D Cr1D N6D 79.24(17) . . ?
N1D Cr1D N6D 93.08(16) . . ?
N3D Cr1D N6D 92.34(16) . . ?
N4D Cr1D N6D 157.62(18) . . ?
F3HB P1H F4HA 132.0(7) . . ?
F3HB P1H F6HB 102.0(7) . . ?
F4HA P1H F6HB 125.9(7) . . ?
F3HB P1H F3HA 41.6(5) . . ?
F4HA P1H F3HA 90.4(6) . . ?
F6HB P1H F3HA 143.6(6) . . ?
F3HB P1H F5HA 139.3(7) . . ?
F4HA P1H F5HA 88.6(6) . . ?
F6HB P1H F5HA 37.3(5) . . ?
F3HA P1H F5HA 177.8(5) . . ?
F3HB P1H F2H 90.4(5) . . ?
F4HA P1H F2H 88.1(4) . . ?
F6HB P1H F2H 89.2(5) . . ?
F3HA P1H F2H 89.3(4) . . ?
F5HA P1H F2H 88.7(4) . . ?
F3HB P1H F7H 90.8(5) . . ?
F4HA P1H F7H 93.0(4) . . ?
F6HB P1H F7H 88.0(5) . . ?
F3HA P1H F7H 93.4(4) . . ?
F5HA P1H F7H 88.7(4) . . ?
F2H P1H F7H 177.1(3) . . ?
F3HB P1H F6HA 54.0(6) . . ?
F4HA P1H F6HA 173.5(6) . . ?
F6HB P1H F6HA 48.0(6) . . ?
F3HA P1H F6HA 95.5(5) . . ?
F5HA P1H F6HA 85.4(5) . . ?
F2H P1H F6HA 89.3(4) . . ?
F7H P1H F6HA 89.3(4) . . ?
F3HB P1H F5HB 172.5(7) . . ?
F4HA P1H F5HB 40.8(5) . . ?
F6HB P1H F5HB 85.3(7) . . ?
F3HA P1H F5HB 131.1(6) . . ?
F5HA P1H F5HB 48.0(5) . . ?
F2H P1H F5HB 91.3(5) . . ?
F7H P1H F5HB 87.8(5) . . ?
F6HA P1H F5HB 133.3(6) . . ?
F3HB P1H F4HB 89.6(7) . . ?
F4HA P1H F4HB 42.7(5) . . ?
F6HB P1H F4HB 168.2(7) . . ?
F3HA P1H F4HB 48.1(5) . . ?
F5HA P1H F4HB 131.1(6) . . ?
F2H P1H F4HB 93.0(5) . . ?
F7H P1H F4HB 89.7(5) . . ?
F6HA P1H F4HB 143.5(6) . . ?
F5HB P1H F4HB 83.1(6) . . ?
F3E P1E F7E 95.6(5) . . ?
F3E P1E F4E 92.2(3) . . ?
F7E P1E F4E 97.5(3) . . ?
F3E P1E F5E 174.7(6) . . ?
F7E P1E F5E 88.2(4) . . ?
F4E P1E F5E 91.0(3) . . ?
F3E P1E F6E 88.8(4) . . ?
F7E P1E F6E 85.4(4) . . ?
F4E P1E F6E 176.8(3) . . ?
F5E P1E F6E 87.9(3) . . ?
F3E P1E F2E 90.2(5) . . ?
F7E P1E F2E 173.4(4) . . ?
F4E P1E F2E 85.2(3) . . ?
F5E P1E F2E 85.8(3) . . ?
F6E P1E F2E 91.8(3) . . ?
F7I P1I F2I 179.4(3) . . ?
F7I P1I F6I 89.6(2) . . ?
F2I P1I F6I 91.0(2) . . ?
F7I P1I F4I 91.0(2) . . ?
F2I P1I F4I 88.4(2) . . ?
F6I P1I F4I 179.2(2) . . ?
F7I P1I F3I 91.5(2) . . ?
F2I P1I F3I 88.5(2) . . ?
F6I P1I F3I 89.06(19) . . ?
F4I P1I F3I 91.52(18) . . ?
F7I P1I F5I 89.3(2) . . ?
F2I P1I F5I 90.8(2) . . ?
F6I P1I F5I 90.41(18) . . ?
F4I P1I F5I 88.99(18) . . ?
F3I P1I F5I 179.1(2) . . ?
F5B P1B F3B 179.7(3) . . ?
F5B P1B F2B 90.1(3) . . ?
F3B P1B F2B 90.1(2) . . ?
F5B P1B F7B 90.1(2) . . ?
F3B P1B F7B 89.7(2) . . ?
F2B P1B F7B 179.7(3) . . ?
F5B P1B F4B 90.2(2) . . ?
F3B P1B F4B 90.1(2) . . ?
F2B P1B F4B 90.0(2) . . ?
F7B P1B F4B 90.2(2) . . ?
F5B P1B F6B 90.0(2) . . ?
F3B P1B F6B 89.7(2) . . ?
F2B P1B F6B 90.6(2) . . ?
F7B P1B F6B 89.2(2) . . ?
F4B P1B F6B 179.3(2) . . ?
F6K P1K F3K 88.3(5) . . ?
F6K P1K F2K 98.3(6) . . ?
F3K P1K F2K 89.6(4) . . ?
F6K P1K F5K 94.3(4) . . ?
F3K P1K F5K 176.8(5) . . ?
F2K P1K F5K 91.9(4) . . ?
F6K P1K F7K 87.1(6) . . ?
F3K P1K F7K 91.6(5) . . ?
F2K P1K F7K 174.5(5) . . ?
F5K P1K F7K 86.7(4) . . ?
F6K P1K F4K 175.9(6) . . ?
F3K P1K F4K 91.9(4) . . ?
F2K P1K F4K 85.8(4) . . ?
F5K P1K F4K 85.4(4) . . ?
F7K P1K F4K 88.8(5) . . ?
F7C P1C F5C 90.1(5) . . ?
F7C P1C F4C 92.9(3) . . ?
F5C P1C F4C 90.3(4) . . ?
F7C P1C F2C 178.8(5) . . ?
F5C P1C F2C 90.9(4) . . ?
F4C P1C F2C 87.9(3) . . ?
F7C P1C F3C 94.9(5) . . ?
F5C P1C F3C 173.1(5) . . ?
F4C P1C F3C 94.2(4) . . ?
F2C P1C F3C 84.0(4) . . ?
F7C P1C F6C 88.4(3) . . ?
F5C P1C F6C 88.9(3) . . ?
F4C P1C F6C 178.5(4) . . ?
F2C P1C F6C 90.8(3) . . ?
F3C P1C F6C 86.5(4) . . ?
F7J P1J F5J 89.5(2) . . ?
F7J P1J F3J 90.2(2) . . ?
F5J P1J F3J 179.4(2) . . ?
F7J P1J F4J 89.8(2) . . ?
F5J P1J F4J 90.2(2) . . ?
F3J P1J F4J 90.3(2) . . ?
F7J P1J F2J 179.7(3) . . ?
F5J P1J F2J 90.7(2) . . ?
F3J P1J F2J 89.6(2) . . ?
F4J P1J F2J 90.0(3) . . ?
F7J P1J F6J 89.6(2) . . ?
F5J P1J F6J 90.2(2) . . ?
F3J P1J F6J 89.3(2) . . ?
F4J P1J F6J 179.3(3) . . ?
F2J P1J F6J 90.6(2) . . ?
F5 P1 F2 90.1(2) . . ?
F5 P1 F6 89.1(2) . . ?
F2 P1 F6 90.36(19) . . ?
F5 P1 F4 90.2(2) . . ?
F2 P1 F4 90.2(2) . . ?
F6 P1 F4 179.2(3) . . ?
F5 P1 F7 90.1(2) . . ?
F2 P1 F7 179.7(2) . . ?
F6 P1 F7 89.79(18) . . ?
F4 P1 F7 89.7(2) . . ?
F5 P1 F3 179.7(3) . . ?
F2 P1 F3 89.9(2) . . ?
F6 P1 F3 90.5(2) . . ?
F4 P1 F3 90.2(2) . . ?
F7 P1 F3 89.9(2) . . ?
F7G P1G F4G 89.9(3) . . ?
F7G P1G F5G 89.6(3) . . ?
F4G P1G F5G 91.7(3) . . ?
F7G P1G F3G 92.0(3) . . ?
F4G P1G F3G 90.5(3) . . ?
F5G P1G F3G 177.4(3) . . ?
F7G P1G F2G 179.9(3) . . ?
F4G P1G F2G 90.1(3) . . ?
F5G P1G F2G 90.3(2) . . ?
F3G P1G F2G 88.2(2) . . ?
F7G P1G F6G 89.8(3) . . ?
F4G P1G F6G 179.4(4) . . ?
F5G P1G F6G 88.9(2) . . ?
F3G P1G F6G 89.0(3) . . ?
F2G P1G F6G 90.1(2) . . ?
F7F P1F F6F 88.9(4) . . ?
F7F P1F F5F 89.1(3) . . ?
F6F P1F F5F 90.0(3) . . ?
F7F P1F F2F 179.4(4) . . ?
F6F P1F F2F 91.3(4) . . ?
F5F P1F F2F 91.5(3) . . ?
F7F P1F F4F 93.9(4) . . ?
F6F P1F F4F 176.6(4) . . ?
F5F P1F F4F 92.1(4) . . ?
F2F P1F F4F 85.9(4) . . ?
F7F P1F F3F 94.4(4) . . ?
F6F P1F F3F 90.8(3) . . ?
F5F P1F F3F 176.4(4) . . ?
F2F P1F F3F 85.0(3) . . ?
F4F P1F F3F 86.9(4) . . ?
F2D P1D F5D 91.6(2) . . ?
F2D P1D F3D 90.0(3) . . ?
F5D P1D F3D 178.4(2) . . ?
F2D P1D F7D 179.2(3) . . ?
F5D P1D F7D 88.99(19) . . ?
F3D P1D F7D 89.4(2) . . ?
F2D P1D F6D 90.39(19) . . ?
F5D P1D F6D 90.42(19) . . ?
F3D P1D F6D 89.3(2) . . ?
F7D P1D F6D 90.13(18) . . ?
F2D P1D F4D 89.81(19) . . ?
F5D P1D F4D 89.46(18) . . ?
F3D P1D F4D 90.8(2) . . ?
F7D P1D F4D 89.67(19) . . ?
F6D P1D F4D 179.8(2) . . ?
F5L P1L F7L 91.0(5) . . ?
F5L P1L F6L 90.4(5) . . ?
F7L P1L F6L 88.4(4) . . ?
F5L P1L F3L 177.3(5) . . ?
F7L P1L F3L 91.7(4) . . ?
F6L P1L F3L 89.9(4) . . ?
F5L P1L F2L 89.5(4) . . ?
F7L P1L F2L 178.8(4) . . ?
F6L P1L F2L 90.6(3) . . ?
F3L P1L F2L 87.8(3) . . ?
F5L P1L F4L 88.0(4) . . ?
F7L P1L F4L 94.6(4) . . ?
F6L P1L F4L 176.6(4) . . ?
F3L P1L F4L 91.6(4) . . ?
F2L P1L F4L 86.4(3) . . ?
N28S C29S C30S 178.6(7) . . ?
N13S C14S C15S 178(2) . . ?
N16S C17S C18S 176.6(11) . . ?
N1S C2S C3S 179.0(9) . . ?
N25S C26S C27S 178.9(11) . . ?
N19S C20S C21S 175.7(19) . . ?
N4S C5S C6S 177.1(15) . . ?
N7S C8S C9S 175.9(13) . . ?
N22S C23S C24S 175.8(9) . . ?
N10S C11S C12S 178.2(15) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1542320'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cl3 Cr N6, 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H30 Cl3 Cr N8 O2'
_chemical_formula_weight         692.97

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'
Cl Cl 0.3639 0.7018 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   8.7153(2)
_cell_length_b                   21.0542(6)
_cell_length_c                   17.6197(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.109(2)
_cell_angle_gamma                90.00
_cell_volume                     3230.92(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4391
_cell_measurement_theta_min      4.8510
_cell_measurement_theta_max      72.4340

_exptl_crystal_description       prism
_exptl_crystal_colour            green-red
_exptl_crystal_size_max          0.2766
_exptl_crystal_size_mid          0.1577
_exptl_crystal_size_min          0.0722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_absorpt_coefficient_mu    5.538
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            7560
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         72.67
_reflns_number_total             3119
_reflns_number_gt                2910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+3.8520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3119
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.5000 0.392389(18) 0.2500 0.01749(12) Uani 1 2 d S . .
Cl1 Cl 0.39129(5) 0.38853(2) 0.36823(2) 0.02582(13) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.50127(3) 0.2500 0.03197(17) Uani 1 2 d S . .
N1 N 0.71178(17) 0.37240(7) 0.30121(8) 0.0207(3) Uani 1 1 d . . .
N2 N 0.5000 0.29716(10) 0.2500 0.0177(4) Uani 1 2 d S . .
N3 N 0.5000 0.16963(10) 0.2500 0.0215(4) Uani 1 2 d S . .
N4 N 0.72083(19) 0.19463(8) 0.41864(9) 0.0268(3) Uani 1 1 d . . .
C1 C 0.8206(2) 0.41538(9) 0.31958(11) 0.0259(4) Uani 1 1 d . . .
H1 H 0.7966 0.4593 0.3151 0.031 Uiso 1 1 calc R . .
C2 C 0.9667(2) 0.39777(10) 0.34485(11) 0.0304(4) Uani 1 1 d . . .
H2 H 1.0406 0.4290 0.3595 0.036 Uiso 1 1 calc R . .
C3 C 1.0032(2) 0.33398(10) 0.34836(11) 0.0289(4) Uani 1 1 d . . .
H3 H 1.1043 0.3209 0.3632 0.035 Uiso 1 1 calc R . .
C4 C 0.8917(2) 0.28927(9) 0.33009(10) 0.0243(4) Uani 1 1 d . . .
H4 H 0.9153 0.2452 0.3321 0.029 Uiso 1 1 calc R . .
C5 C 0.7449(2) 0.30951(9) 0.30876(9) 0.0201(3) Uani 1 1 d . . .
C6 C 0.61638(19) 0.26714(8) 0.28620(9) 0.0192(3) Uani 1 1 d . . .
C7 C 0.6014(2) 0.20079(8) 0.29503(9) 0.0204(4) Uani 1 1 d . . .
C8 C 0.6852(2) 0.16316(9) 0.35417(10) 0.0220(4) Uani 1 1 d . . .
C9 C 0.7177(2) 0.09927(9) 0.34362(11) 0.0289(4) Uani 1 1 d . . .
H9 H 0.6902 0.0787 0.2971 0.035 Uiso 1 1 calc R . .
C10 C 0.7909(3) 0.06619(10) 0.40238(12) 0.0363(5) Uani 1 1 d . . .
H10 H 0.8151 0.0225 0.3969 0.044 Uiso 1 1 calc R . .
C11 C 0.8284(3) 0.09792(11) 0.46924(12) 0.0354(5) Uani 1 1 d . . .
H11 H 0.8781 0.0764 0.5106 0.042 Uiso 1 1 calc R . .
C12 C 0.7920(2) 0.16177(10) 0.47473(11) 0.0314(4) Uani 1 1 d . . .
H12 H 0.8188 0.1834 0.5207 0.038 Uiso 1 1 calc R . .
O1 O 0.6683(3) 0.69860(11) 0.32613(12) 0.0700(6) Uani 1 1 d . . .
N5 N 0.7539(3) 0.62802(13) 0.41249(12) 0.0549(6) Uani 1 1 d . . .
C13 C 0.6757(3) 0.64552(13) 0.35114(14) 0.0452(6) Uani 1 1 d . . .
H13 H 0.6201 0.6135 0.3240 0.054 Uiso 1 1 calc R . .
C14 C 0.7485(8) 0.5627(2) 0.4384(2) 0.143(3) Uani 1 1 d . . .
H14A H 0.6929 0.5606 0.4857 0.215 Uiso 1 1 calc R . .
H14B H 0.8533 0.5469 0.4475 0.215 Uiso 1 1 calc R . .
H14C H 0.6957 0.5365 0.3996 0.215 Uiso 1 1 calc R . .
C15 C 0.8351(5) 0.6724(3) 0.4579(2) 0.129(2) Uani 1 1 d . . .
H15A H 0.9395 0.6568 0.4687 0.193 Uiso 1 1 calc R . .
H15B H 0.7827 0.6784 0.5056 0.193 Uiso 1 1 calc R . .
H15C H 0.8397 0.7130 0.4309 0.193 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
Cr1 N2 2.005(2) . ?
Cr1 N1 2.0677(15) 2_655 ?
Cr1 N1 2.0677(15) . ?
Cr1 Cl2 2.2924(7) . ?
Cr1 Cl1 2.3214(4) . ?
Cr1 Cl1 2.3215(4) 2_655 ?
N1 C1 1.342(2) . ?
N1 C5 1.361(2) . ?
N2 C6 1.3370(19) 2_655 ?
N2 C6 1.3370(19) . ?
N3 C7 1.337(2) . ?
N3 C7 1.338(2) 2_655 ?
N4 C12 1.340(2) . ?
N4 C8 1.342(2) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.475(2) . ?
C6 C7 1.412(2) . ?
C7 C8 1.480(2) . ?
C8 C9 1.388(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O1 C13 1.202(3) . ?
N5 C13 1.309(3) . ?
N5 C15 1.404(5) . ?
N5 C14 1.450(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
N2 Cr1 N1 78.26(4) . 2_655 ?
N2 Cr1 N1 78.26(4) . . ?
N1 Cr1 N1 156.51(9) 2_655 . ?
N2 Cr1 Cl2 180.0 . . ?
N1 Cr1 Cl2 101.74(4) 2_655 . ?
N1 Cr1 Cl2 101.74(4) . . ?
N2 Cr1 Cl1 87.993(14) . . ?
N1 Cr1 Cl1 89.84(4) 2_655 . ?
N1 Cr1 Cl1 89.34(4) . . ?
Cl2 Cr1 Cl1 92.007(14) . . ?
N2 Cr1 Cl1 87.992(14) . 2_655 ?
N1 Cr1 Cl1 89.34(4) 2_655 2_655 ?
N1 Cr1 Cl1 89.84(4) . 2_655 ?
Cl2 Cr1 Cl1 92.008(14) . 2_655 ?
Cl1 Cr1 Cl1 175.99(3) . 2_655 ?
C1 N1 C5 119.16(16) . . ?
C1 N1 Cr1 125.43(13) . . ?
C5 N1 Cr1 115.04(12) . . ?
C6 N2 C6 123.6(2) 2_655 . ?
C6 N2 Cr1 118.21(11) 2_655 . ?
C6 N2 Cr1 118.21(11) . . ?
C7 N3 C7 121.2(2) . 2_655 ?
C12 N4 C8 117.13(17) . . ?
N1 C1 C2 122.06(18) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.85(18) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.53(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.17(18) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.03(17) . . ?
N1 C5 C6 113.96(15) . . ?
C4 C5 C6 124.81(17) . . ?
N2 C6 C7 116.65(16) . . ?
N2 C6 C5 113.45(16) . . ?
C7 C6 C5 129.87(16) . . ?
N3 C7 C6 118.80(16) . . ?
N3 C7 C8 116.95(16) . . ?
C6 C7 C8 124.17(16) . . ?
N4 C8 C9 123.37(17) . . ?
N4 C8 C7 115.12(16) . . ?
C9 C8 C7 121.46(16) . . ?
C10 C9 C8 118.55(18) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 118.81(19) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 118.74(18) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N4 C12 C11 123.40(18) . . ?
N4 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C13 N5 C15 121.2(3) . . ?
C13 N5 C14 120.4(4) . . ?
C15 N5 C14 118.2(4) . . ?
O1 C13 N5 125.7(3) . . ?
O1 C13 H13 117.1 . . ?
N5 C13 H13 117.1 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1542328'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_audit_creation_date             2016-03-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr2 N12 P6 F36 C65 h30'
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'

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

_cell_length_a                   10.18638(16)
_cell_length_b                   12.5709(2)
_cell_length_c                   21.0644(3)
_cell_angle_alpha                104.2876(14)
_cell_angle_beta                 90.8897(12)
_cell_angle_gamma                104.2657(14)
_cell_volume                     2524.92(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18649
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      73.4740
_cell_measurement_theta_min      3.7210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
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

_exptl_crystal_size_max          0.679
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.126
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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                8681
_reflns_number_total             10061
_reflns_odcompleteness_completeness 99.96
_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 1.171.38.41 (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)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.089
_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
_refine_special_details          
;

DFIX 1.16 N48B C47B N48A C47A
DFIX 1.45 C47A C46A C47B C46B
DANG 2.61 N48A C46A
DANG 2.61 N48B C46B
RIGU N48A C47A C46A
RIGU N48B C47B C46B
EADP C46A C46B



DFIX 1.16 N45B C44B N45A C44A
DFIX 1.45 C44A C43A C44B C43B
DANG 2.61 N45A C43A
DANG 2.61 C43B N45B
RIGU N45B C43B C44B
RIGU N45A C44A C43A
EADP C43A C43B




DFIX 1.16 N54A C53A N54B C53B
DFIX 1.45 C53B C52B C53A C52A
DANG 2.61 N54A C52A
DANG 2.61 N54B C52B
RIGU N54B C53B C52B
RIGU N54A C53A C52A
EADP C52B C52A
EADP C53B C53A
EADP N54B N54A
;


_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)
;
_atom_sites_solution_hydrogens   geom
_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
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 . . . . .


_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 2.063(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_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 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_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 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) . . . . ?

_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
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1542315'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 Ga N6, 3(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C34 H28 F18 Ga N8 P3'
_chemical_formula_weight         1053.27

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'
Ga Ga -1.2846 0.7763 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   12.8591(2)
_cell_length_b                   14.0203(2)
_cell_length_c                   22.3536(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4030.09(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11428
_cell_measurement_theta_min      3.1220
_cell_measurement_theta_max      72.5600

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.5544
_exptl_crystal_size_mid          0.2618
_exptl_crystal_size_min          0.1567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            15078
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         72.61
_reflns_number_total             7773
_reflns_number_gt                7628
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 
 Disorder:
 Fluorine atoms of one PF6 anion (P3) are disordered around the phospor atom.
 they were refined in two parts with isotropic ADPS. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0710P)²+2.4220P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.024(19)
_refine_ls_number_reflns         7773
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.17821(3) 0.53008(2) 0.336846(15) 0.02288(9) Uani 1 1 d . . .
N1 N 0.13789(19) 0.57854(19) 0.25084(11) 0.0267(5) Uani 1 1 d . . .
N2 N 0.14472(19) 0.40827(17) 0.29476(11) 0.0264(5) Uani 1 1 d . . .
N3 N 0.20544(18) 0.43035(18) 0.40392(12) 0.0270(5) Uani 1 1 d . . .
N4 N 0.33401(19) 0.54881(18) 0.31526(11) 0.0277(5) Uani 1 1 d . . .
N5 N 0.2096(2) 0.65121(17) 0.38009(10) 0.0270(5) Uani 1 1 d . . .
N6 N 0.0321(2) 0.56709(18) 0.37187(10) 0.0252(5) Uani 1 1 d . . .
C1 C 0.1384(3) 0.6690(2) 0.23297(15) 0.0343(7) Uani 1 1 d . . .
H1 H 0.1566 0.7176 0.2606 0.041 Uiso 1 1 calc R . .
C2 C 0.1127(3) 0.6939(3) 0.17429(15) 0.0415(8) Uani 1 1 d . . .
H2 H 0.1138 0.7587 0.1619 0.050 Uiso 1 1 calc R . .
C3 C 0.0859(3) 0.6231(3) 0.13475(15) 0.0439(9) Uani 1 1 d . . .
H3 H 0.0661 0.6389 0.0950 0.053 Uiso 1 1 calc R . .
C4 C 0.0877(2) 0.5293(3) 0.15283(13) 0.0385(7) Uani 1 1 d . . .
H4 H 0.0709 0.4796 0.1256 0.046 Uiso 1 1 calc R . .
C5 C 0.1144(2) 0.5085(2) 0.21161(13) 0.0283(6) Uani 1 1 d . . .
C6 C 0.1195(2) 0.4115(2) 0.23654(14) 0.0314(6) Uani 1 1 d . . .
C7 C 0.1039(3) 0.3271(3) 0.20590(17) 0.0415(8) Uani 1 1 d . . .
H7 H 0.0853 0.3278 0.1648 0.050 Uiso 1 1 calc R . .
C8 C 0.1155(3) 0.2430(3) 0.2355(2) 0.0468(9) Uani 1 1 d . . .
H8 H 0.1053 0.1848 0.2146 0.056 Uiso 1 1 calc R . .
C9 C 0.1421(3) 0.2403(2) 0.29570(18) 0.0403(8) Uani 1 1 d . . .
H9 H 0.1505 0.1813 0.3161 0.048 Uiso 1 1 calc R . .
C10 C 0.1558(2) 0.3265(2) 0.32517(15) 0.0299(6) Uani 1 1 d . . .
C11 C 0.1850(2) 0.3391(2) 0.38824(14) 0.0303(6) Uani 1 1 d . . .
C12 C 0.1900(3) 0.2659(2) 0.42931(18) 0.0410(8) Uani 1 1 d . . .
H12 H 0.1752 0.2020 0.4178 0.049 Uiso 1 1 calc R . .
C13 C 0.2170(3) 0.2876(3) 0.48769(18) 0.0445(8) Uani 1 1 d . . .
H13 H 0.2190 0.2387 0.5171 0.053 Uiso 1 1 calc R . .
C14 C 0.2408(3) 0.3798(3) 0.50294(17) 0.0442(8) Uani 1 1 d . . .
H14 H 0.2616 0.3951 0.5426 0.053 Uiso 1 1 calc R . .
C15 C 0.2343(3) 0.4502(2) 0.46003(14) 0.0349(7) Uani 1 1 d . . .
H15 H 0.2506 0.5141 0.4705 0.042 Uiso 1 1 calc R . .
C16 C 0.3887(3) 0.4949(2) 0.27777(15) 0.0354(7) Uani 1 1 d . . .
H16 H 0.3580 0.4394 0.2610 0.042 Uiso 1 1 calc R . .
C17 C 0.4909(3) 0.5189(3) 0.26268(18) 0.0453(8) Uani 1 1 d . . .
H17 H 0.5291 0.4806 0.2353 0.054 Uiso 1 1 calc R . .
C18 C 0.5355(3) 0.5977(3) 0.2876(2) 0.0497(9) Uani 1 1 d . . .
H18 H 0.6050 0.6145 0.2778 0.060 Uiso 1 1 calc R . .
C19 C 0.4792(3) 0.6529(3) 0.32687(18) 0.0439(8) Uani 1 1 d . . .
H19 H 0.5099 0.7075 0.3448 0.053 Uiso 1 1 calc R . .
C20 C 0.3774(2) 0.6280(2) 0.34010(14) 0.0312(6) Uani 1 1 d . . .
C21 C 0.3073(3) 0.6834(2) 0.37912(13) 0.0317(6) Uani 1 1 d . . .
C22 C 0.3329(3) 0.7656(2) 0.41061(15) 0.0415(8) Uani 1 1 d . . .
H22 H 0.4023 0.7889 0.4107 0.050 Uiso 1 1 calc R . .
C23 C 0.2562(4) 0.8124(2) 0.44148(16) 0.0449(9) Uani 1 1 d . . .
H23 H 0.2726 0.8691 0.4628 0.054 Uiso 1 1 calc R . .
C24 C 0.1542(3) 0.7778(2) 0.44210(15) 0.0380(8) Uani 1 1 d . . .
H24 H 0.1009 0.8098 0.4636 0.046 Uiso 1 1 calc R . .
C25 C 0.1340(3) 0.6959(2) 0.41043(13) 0.0302(6) Uani 1 1 d . . .
C26 C 0.0307(3) 0.6500(2) 0.40398(13) 0.0285(6) Uani 1 1 d . . .
C27 C -0.0605(3) 0.6876(3) 0.42635(15) 0.0380(7) Uani 1 1 d . . .
H27 H -0.0597 0.7452 0.4487 0.046 Uiso 1 1 calc R . .
C28 C -0.1536(3) 0.6398(3) 0.41567(15) 0.0401(8) Uani 1 1 d . . .
H28 H -0.2176 0.6656 0.4294 0.048 Uiso 1 1 calc R . .
C29 C -0.1518(3) 0.5539(3) 0.38473(16) 0.0400(8) Uani 1 1 d . . .
H29 H -0.2140 0.5189 0.3781 0.048 Uiso 1 1 calc R . .
C30 C -0.0568(2) 0.5202(2) 0.36365(14) 0.0314(6) Uani 1 1 d . . .
H30 H -0.0554 0.4614 0.3425 0.038 Uiso 1 1 calc R . .
P2 P 0.55958(7) 0.47434(7) 0.47167(4) 0.0392(2) Uani 1 1 d . . .
F7 F 0.5141(3) 0.3752(2) 0.49423(15) 0.0826(10) Uani 1 1 d . . .
F8 F 0.6401(3) 0.4170(3) 0.4325(2) 0.1177(17) Uani 1 1 d . . .
F9 F 0.6070(3) 0.5715(2) 0.44973(15) 0.0727(8) Uani 1 1 d . . .
F10 F 0.4840(4) 0.5299(3) 0.5143(2) 0.1157(15) Uani 1 1 d . . .
F11 F 0.4779(3) 0.4729(3) 0.42054(16) 0.1011(13) Uani 1 1 d . . .
F12 F 0.6422(4) 0.4727(4) 0.5241(2) 0.138(2) Uani 1 1 d . . .
P1 P 0.14022(7) 0.61101(7) 0.59921(4) 0.0386(2) Uani 1 1 d . . .
F1 F 0.1124(3) 0.71477(18) 0.57699(14) 0.0719(9) Uani 1 1 d . . .
F2 F 0.0959(2) 0.5678(2) 0.53857(13) 0.0706(8) Uani 1 1 d . . .
F3 F 0.1671(3) 0.5062(2) 0.62178(17) 0.0874(10) Uani 1 1 d . . .
F4 F 0.1820(3) 0.6527(3) 0.65979(15) 0.0994(12) Uani 1 1 d . . .
F5 F 0.02834(18) 0.60268(19) 0.62931(12) 0.0562(6) Uani 1 1 d . . .
F6 F 0.25154(19) 0.6191(2) 0.56895(14) 0.0718(8) Uani 1 1 d . . .
N8 N 0.4419(4) 0.1593(3) 0.5566(2) 0.0683(11) Uani 1 1 d . . .
C33 C 0.4266(4) 0.1310(3) 0.5097(2) 0.0559(11) Uani 1 1 d . . .
C34 C 0.4046(6) 0.0944(5) 0.4496(3) 0.097(2) Uani 1 1 d . . .
H34A H 0.3896 0.1478 0.4227 0.145 Uiso 1 1 calc R . .
H34B H 0.3444 0.0517 0.4512 0.145 Uiso 1 1 calc R . .
H34C H 0.4652 0.0592 0.4348 0.145 Uiso 1 1 calc R . .
N7 N 0.3996(4) 0.2712(4) 0.3214(3) 0.0783(13) Uani 1 1 d . . .
C31 C 0.4867(4) 0.2642(4) 0.3266(2) 0.0599(11) Uani 1 1 d . . .
C32 C 0.5992(4) 0.2532(5) 0.3315(4) 0.0916(19) Uani 1 1 d . . .
H32A H 0.6335 0.2956 0.3028 0.137 Uiso 1 1 calc R . .
H32B H 0.6182 0.1869 0.3228 0.137 Uiso 1 1 calc R . .
H32C H 0.6214 0.2697 0.3721 0.137 Uiso 1 1 calc R . .
P3 P 0.70004(7) 0.55572(7) 0.71557(4) 0.0399(2) Uani 1 1 d . . .
F13A F 0.6245(4) 0.5927(4) 0.6635(3) 0.0610(10) Uiso 0.505(3) 1 d P A 1
F14A F 0.7676(5) 0.6541(5) 0.7074(3) 0.0671(10) Uiso 0.505(3) 1 d P A 1
F15A F 0.7646(5) 0.5345(4) 0.7735(3) 0.0685(10) Uiso 0.505(3) 1 d P A 1
F16A F 0.6216(5) 0.4706(5) 0.7300(3) 0.0536(8) Uiso 0.505(3) 1 d P A 1
F17A F 0.6240(4) 0.6197(4) 0.7616(2) 0.0581(9) Uiso 0.505(3) 1 d P A 1
F18A F 0.7700(6) 0.5018(5) 0.6747(3) 0.0798(13) Uiso 0.505(3) 1 d P A 1
F13B F 0.6350(5) 0.6337(4) 0.6823(3) 0.0610(10) Uiso 0.495(3) 1 d P A 2
F14B F 0.8038(5) 0.6130(5) 0.7009(3) 0.0671(10) Uiso 0.495(3) 1 d P A 2
F15B F 0.7697(5) 0.4740(5) 0.7471(3) 0.0685(10) Uiso 0.495(3) 1 d P A 2
F16B F 0.6006(5) 0.4890(5) 0.7286(3) 0.0536(8) Uiso 0.495(3) 1 d P A 2
F17B F 0.6889(4) 0.6062(4) 0.7762(2) 0.0581(9) Uiso 0.495(3) 1 d P A 2
F18B F 0.7152(6) 0.4980(5) 0.6519(3) 0.0798(13) Uiso 0.495(3) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N5 1.995(2) . ?
Ga1 N2 1.997(2) . ?
Ga1 N4 2.077(2) . ?
Ga1 N3 2.080(3) . ?
Ga1 N6 2.100(2) . ?
Ga1 N1 2.104(2) . ?
N1 C1 1.330(4) . ?
N1 C5 1.351(4) . ?
N2 C10 1.341(4) . ?
N2 C6 1.342(4) . ?
N3 C15 1.337(4) . ?
N3 C11 1.353(4) . ?
N4 C16 1.330(4) . ?
N4 C20 1.361(4) . ?
N5 C21 1.335(4) . ?
N5 C25 1.341(4) . ?
N6 C30 1.332(4) . ?
N6 C26 1.366(4) . ?
C1 C2 1.397(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.471(5) . ?
C6 C7 1.382(5) . ?
C7 C8 1.361(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.469(5) . ?
C11 C12 1.379(5) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.398(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.363(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.475(5) . ?
C21 C22 1.390(4) . ?
C22 C23 1.371(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.483(5) . ?
C26 C27 1.379(5) . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
P2 F11 1.552(3) . ?
P2 F10 1.569(3) . ?
P2 F9 1.571(3) . ?
P2 F8 1.577(3) . ?
P2 F12 1.582(3) . ?
P2 F7 1.591(3) . ?
P1 F4 1.570(3) . ?
P1 F1 1.578(3) . ?
P1 F6 1.587(3) . ?
P1 F2 1.590(3) . ?
P1 F3 1.592(3) . ?
P1 F5 1.592(2) . ?
N8 C33 1.138(7) . ?
C33 C34 1.465(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N7 C31 1.130(7) . ?
C31 C32 1.459(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P3 F18A 1.489(7) . ?
P3 F17B 1.536(5) . ?
P3 F13B 1.565(6) . ?
P3 F15A 1.567(6) . ?
P3 F14B 1.592(6) . ?
P3 F16A 1.595(7) . ?
P3 F13A 1.602(6) . ?
P3 F16B 1.610(7) . ?
P3 F15B 1.616(6) . ?
P3 F14A 1.641(6) . ?
P3 F18B 1.650(7) . ?
P3 F17A 1.678(5) . ?

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
N5 Ga1 N2 178.90(11) . . ?
N5 Ga1 N4 79.03(10) . . ?
N2 Ga1 N4 101.92(10) . . ?
N5 Ga1 N3 100.89(10) . . ?
N2 Ga1 N3 78.52(10) . . ?
N4 Ga1 N3 95.16(9) . . ?
N5 Ga1 N6 77.89(10) . . ?
N2 Ga1 N6 101.19(10) . . ?
N4 Ga1 N6 156.63(10) . . ?
N3 Ga1 N6 92.75(9) . . ?
N5 Ga1 N1 102.57(10) . . ?
N2 Ga1 N1 78.03(11) . . ?
N4 Ga1 N1 89.12(10) . . ?
N3 Ga1 N1 156.54(10) . . ?
N6 Ga1 N1 92.32(9) . . ?
C1 N1 C5 120.0(3) . . ?
C1 N1 Ga1 125.5(2) . . ?
C5 N1 Ga1 114.4(2) . . ?
C10 N2 C6 123.1(3) . . ?
C10 N2 Ga1 118.0(2) . . ?
C6 N2 Ga1 118.7(2) . . ?
C15 N3 C11 119.6(3) . . ?
C15 N3 Ga1 125.7(2) . . ?
C11 N3 Ga1 114.6(2) . . ?
C16 N4 C20 120.2(3) . . ?
C16 N4 Ga1 125.8(2) . . ?
C20 N4 Ga1 113.8(2) . . ?
C21 N5 C25 122.2(3) . . ?
C21 N5 Ga1 118.1(2) . . ?
C25 N5 Ga1 119.7(2) . . ?
C30 N6 C26 118.7(3) . . ?
C30 N6 Ga1 126.5(2) . . ?
C26 N6 Ga1 114.7(2) . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.2(3) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 124.3(3) . . ?
N2 C6 C7 119.2(3) . . ?
N2 C6 C5 114.2(3) . . ?
C7 C6 C5 126.7(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 117.9(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N2 C10 C9 119.4(3) . . ?
N2 C10 C11 114.3(3) . . ?
C9 C10 C11 126.3(3) . . ?
N3 C11 C12 121.5(3) . . ?
N3 C11 C10 114.3(3) . . ?
C12 C11 C10 124.2(3) . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 121.4(3) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N4 C16 C17 120.8(3) . . ?
N4 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
N4 C20 C19 120.3(3) . . ?
N4 C20 C21 114.8(3) . . ?
C19 C20 C21 124.8(3) . . ?
N5 C21 C22 119.7(3) . . ?
N5 C21 C20 114.0(3) . . ?
C22 C21 C20 126.2(3) . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
N5 C25 C24 120.9(3) . . ?
N5 C25 C26 113.4(3) . . ?
C24 C25 C26 125.6(3) . . ?
N6 C26 C27 121.9(3) . . ?
N6 C26 C25 114.1(3) . . ?
C27 C26 C25 124.0(3) . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 118.5(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N6 C30 C29 122.7(3) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
F11 P2 F10 92.0(3) . . ?
F11 P2 F9 92.51(19) . . ?
F10 P2 F9 90.0(2) . . ?
F11 P2 F8 91.6(3) . . ?
F10 P2 F8 176.3(3) . . ?
F9 P2 F8 90.80(19) . . ?
F11 P2 F12 178.4(2) . . ?
F10 P2 F12 88.4(3) . . ?
F9 P2 F12 89.1(2) . . ?
F8 P2 F12 87.9(3) . . ?
F11 P2 F7 88.47(19) . . ?
F10 P2 F7 90.8(2) . . ?
F9 P2 F7 178.8(2) . . ?
F8 P2 F7 88.4(2) . . ?
F12 P2 F7 89.9(2) . . ?
F4 P1 F1 90.3(2) . . ?
F4 P1 F6 91.86(18) . . ?
F1 P1 F6 90.25(17) . . ?
F4 P1 F2 178.8(2) . . ?
F1 P1 F2 90.07(19) . . ?
F6 P1 F2 89.25(16) . . ?
F4 P1 F3 89.8(2) . . ?
F1 P1 F3 179.43(19) . . ?
F6 P1 F3 90.30(18) . . ?
F2 P1 F3 89.8(2) . . ?
F4 P1 F5 88.40(18) . . ?
F1 P1 F5 89.76(14) . . ?
F6 P1 F5 179.74(19) . . ?
F2 P1 F5 90.49(16) . . ?
F3 P1 F5 89.69(16) . . ?
N8 C33 C34 178.8(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C31 C32 178.0(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F18A P3 F17B 146.4(4) . . ?
F18A P3 F13B 112.7(4) . . ?
F17B P3 F13B 92.7(3) . . ?
F18A P3 F15A 95.3(4) . . ?
F17B P3 F15A 53.7(3) . . ?
F13B P3 F15A 144.0(3) . . ?
F18A P3 F14B 67.9(4) . . ?
F17B P3 F14B 91.6(3) . . ?
F13B P3 F14B 89.9(3) . . ?
F15A P3 F14B 79.8(3) . . ?
F18A P3 F16A 97.2(4) . . ?
F17B P3 F16A 96.2(3) . . ?
F13B P3 F16A 106.3(3) . . ?
F15A P3 F16A 91.5(3) . . ?
F14B P3 F16A 161.6(3) . . ?
F18A P3 F13A 94.8(4) . . ?
F17B P3 F13A 115.8(3) . . ?
F13B P3 F13A 26.4(2) . . ?
F15A P3 F13A 169.5(3) . . ?
F14B P3 F13A 101.2(3) . . ?
F16A P3 F13A 90.3(3) . . ?
F18A P3 F16B 107.2(4) . . ?
F17B P3 F16B 91.9(3) . . ?
F13B P3 F16B 93.8(3) . . ?
F15A P3 F16B 99.2(3) . . ?
F14B P3 F16B 174.7(3) . . ?
F16A P3 F16B 13.4(4) . . ?
F13A P3 F16B 80.7(3) . . ?
F18A P3 F15B 64.7(3) . . ?
F17B P3 F15B 89.6(3) . . ?
F13B P3 F15B 177.5(3) . . ?
F15A P3 F15B 38.0(3) . . ?
F14B P3 F15B 89.1(3) . . ?
F16A P3 F15B 74.4(3) . . ?
F13A P3 F15B 151.9(3) . . ?
F16B P3 F15B 87.1(3) . . ?
F18A P3 F14A 92.2(4) . . ?
F17B P3 F14A 76.1(3) . . ?
F13B P3 F14A 69.1(3) . . ?
F15A P3 F14A 88.4(3) . . ?
F14B P3 F14A 27.0(3) . . ?
F16A P3 F14A 170.5(3) . . ?
F13A P3 F14A 88.2(3) . . ?
F16B P3 F14A 158.3(3) . . ?
F15B P3 F14A 110.6(3) . . ?
F18A P3 F18B 31.7(3) . . ?
F17B P3 F18B 177.5(3) . . ?
F13B P3 F18B 89.8(3) . . ?
F15A P3 F18B 123.9(3) . . ?
F14B P3 F18B 88.3(3) . . ?
F16A P3 F18B 83.2(3) . . ?
F13A P3 F18B 66.6(3) . . ?
F16B P3 F18B 88.0(4) . . ?
F15B P3 F18B 87.9(3) . . ?
F14A P3 F18B 104.7(3) . . ?
F18A P3 F17A 178.0(4) . . ?
F17B P3 F17A 32.7(2) . . ?
F13B P3 F17A 66.8(3) . . ?
F15A P3 F17A 84.5(3) . . ?
F14B P3 F17A 110.2(3) . . ?
F16A P3 F17A 84.7(3) . . ?
F13A P3 F17A 85.4(3) . . ?
F16B P3 F17A 74.8(3) . . ?
F15B P3 F17A 115.8(3) . . ?
F14A P3 F17A 85.8(3) . . ?
F18B P3 F17A 149.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1542327'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_audit_creation_date             2015-10-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C60 H42 Cr2 N12, 6(F6 P), 8(C2 H3 N), C4 H10 O'
_chemical_formula_sum            'C80 H76 Cr2 F36 N20 O P6'
_chemical_formula_weight         2307.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H38 Cr1 F18 N10 O0.5 P3'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6319(3)
_cell_length_b                   20.7157(5)
_cell_length_c                   22.6001(5)
_cell_angle_alpha                65.495(2)
_cell_angle_beta                 82.9117(19)
_cell_angle_gamma                81.9267(19)
_cell_volume                     4893.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32946
_cell_measurement_temperature    180(1)
_cell_measurement_theta_max      73.4770
_cell_measurement_theta_min      3.7760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.8178
_exptl_crystal_size_mid          0.2444
_exptl_crystal_size_min          0.0329
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69658
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.426
_diffrn_reflns_theta_min         3.782
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   38.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   22.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   94.0000   40.0307 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   19.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   81.0000   37.8585 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   52.7791 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   63.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   83.1463 31

#__ type_ start__ end____ width___ exp.time_
  6 omega   89.00  149.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   83.1463 60

#__ type_ start__ end____ width___ exp.time_
  7 omega  108.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega  151.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega  150.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega  120.00  152.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega  107.00  145.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -179.7664 38

#__ type_ start__ end____ width___ exp.time_
 12 omega  108.00  176.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
 13 omega  107.00  149.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 14 omega  111.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
 15 omega   99.00  149.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  136.9580 50

#__ type_ start__ end____ width___ exp.time_
 16 omega   77.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   78.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   77.00  107.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega   74.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
 20 omega   94.00  156.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  -82.5596 62

#__ type_ start__ end____ width___ exp.time_
 21 omega   77.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   75.00  141.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
 23 omega   78.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   77.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   74.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 26 omega   78.00  103.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   74.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   74.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   74.00  146.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   60.0000 72

#__ type_ start__ end____ width___ exp.time_
 30 omega   74.00  154.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 31 omega   74.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 32 omega   77.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
 33 omega   74.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   74.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 35 omega   64.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   76.0000  -48.6213 114

#__ type_ start__ end____ width___ exp.time_
 36 omega   74.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 37 omega   42.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   71.0000    3.2122 43

#__ type_ start__ end____ width___ exp.time_
 38 omega   32.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000  -32.3835 27

#__ type_ start__ end____ width___ exp.time_
 39 omega   36.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  -82.5596 36

#__ type_ start__ end____ width___ exp.time_
 40 omega   32.00   75.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -152.7380 43

#__ type_ start__ end____ width___ exp.time_
 41 omega   45.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   56.0000 -177.3985 37

#__ type_ start__ end____ width___ exp.time_
 42 omega   28.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000 -100.0919 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   20.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   81.0000  -36.5115 26

#__ type_ start__ end____ width___ exp.time_
 44 omega   19.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   81.0000    7.4608 25

#__ type_ start__ end____ width___ exp.time_
 45 omega   16.00   43.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000  -82.1038 27

#__ type_ start__ end____ width___ exp.time_
 46 omega    3.00   28.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000 -125.7316 25

#__ type_ start__ end____ width___ exp.time_
 47 omega   32.00   57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -179.7664 25

#__ type_ start__ end____ width___ exp.time_
 48 omega   36.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
 49 omega   49.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
 50 omega   24.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 51 omega   28.00  108.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 52 omega   55.00  129.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365 -178.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
 53 omega   37.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499 -111.0000 -120.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1033602000
_diffrn_orient_matrix_UB_12      0.0213702000
_diffrn_orient_matrix_UB_13      0.0221346000
_diffrn_orient_matrix_UB_21      0.0854674000
_diffrn_orient_matrix_UB_22      -0.0387925000
_diffrn_orient_matrix_UB_23      -0.0351032000
_diffrn_orient_matrix_UB_31      0.0002577000
_diffrn_orient_matrix_UB_32      0.0691662000
_diffrn_orient_matrix_UB_33      -0.0626056000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   '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                16085
_reflns_number_total             18913
_reflns_odcompleteness_completeness 97.76
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         18913
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.166
_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)+(0.0972P)²+3.2131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1636
_refine_special_details          
;
One Disordered PF6- anion was refined using two components. 
Restraints were used on P-F and F-F distances as well as on anisotropic displacement parameters :
SADI 0.04 F3B F2B F3B F5B F3B F1B F3B F4B F2B F1B F2B F4B F2B F6B F6A F4A 
 F6A F5A F6A F2A F6A F1A F5B F1B F5B F4B F5B F6B F4A F3A F4A F5A F4A F2A  F3A  F5A F3A F2A F3A F1A F1B F6B F5A F1A F2A F1A F4B F6B
SADI P1 F3B P1 F2B P1 F6A P1 F5B P1 F4A P1 F3A P1 F1B P1 F5A P1 F2A P1 F4B P1 F1A P1 F6B
RIGU F1A P1 F6A F5B F3A F2A F4B
RIGU F1B P1 F3B F2B F4A F5A F6B

;




_olex2_refinement_description    
;
1. 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
2. Restrained distances
 F3B-F2B \\sim F3B-F5B \\sim F3B-F1B \\sim F3B-F4B \\sim F2B-F1B \\sim F2B-F4B
\\sim F2B-F6B \\sim F6A-F4A
 \\sim F6A-F5A \\sim F6A-F2A \\sim F6A-F1A \\sim F5B-F1B \\sim F5B-F4B \\sim
F5B-F6B \\sim F4A-F3A \\sim F4A-
 F5A \\sim F4A-F2A \\sim F3A-F5A \\sim F3A-F2A \\sim F3A-F1A \\sim F1B-F6B
\\sim F5A-F1A \\sim F2A-F1A ~
 F4B-F6B
 with sigma of 0.04
 P1-F3B \\sim P1-F2B \\sim P1-F6A \\sim P1-F5B \\sim P1-F4A \\sim P1-F3A \\sim
P1-F1B \\sim P1-F5A \\sim P1-
 F2A \\sim P1-F4B \\sim P1-F1A \\sim P1-F6B
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F1A, P1, F6A, F5B, F3A, F2A, F4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1B, P1, F3B, F2B, F4A, F5A, F6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F4B)=Sof(F5B)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F6A)=1-FVAR(1)
 Sof(F1B)=Sof(F3B)=Sof(F2B)=Sof(F6B)=Sof(F4A)=Sof(F5A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C153(H15D,H15E), C151(H15F,H15G)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C24(H24), C7(H7), C47(H47), C4(H4), C18(H18), C58(H58), C52(H52),
 C15(H15), C46(H46), C35(H35), C64(H64), C11(H11), C45(H45), C50(H50), C55(H55),
  C12(H12), C6(H6), C10(H10), C44(H44), C78(H78), C30(H30), C67(H67), C56(H56),
 C26(H26), C27(H27), C17(H17), C36(H36), C25(H25), C57(H57), C71(H71), C76(H76),
  C32(H32), C66(H66), C72(H72), C37(H37), C75(H75), C77(H77), C38(H38),
 C16(H16), C70(H70), C65(H65)
5.c Idealised Me refined as rotating group:
 C146(H14D,H14E,H14F), C2AA(H2AA,H2AB,H2AC), C154(H15A,H15B,H15C), C137(H13G,
 H13H,H13I), C149(H14A,H14B,H14C), C143(H14G,H14H,H14I), C140(H14J,H14K,H14L),
 C152(H15H,H15I,H15J), C134(H13D,H13E,H13F), C131(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.96408(3) 0.77421(2) -0.00288(2) 0.02112(10) Uani 1 1 d . . . . .
Cr3 Cr 0.85712(3) 0.72406(2) 0.49967(2) 0.02154(10) Uani 1 1 d . . . . .
P95 P 0.97861(8) 0.95760(4) 0.23997(4) 0.04075(19) Uani 1 1 d . . . . .
P81 P 0.29700(7) 0.08008(5) 0.36476(4) 0.04240(19) Uani 1 1 d . . . . .
P115 P 0.60056(7) 0.60094(5) 0.36667(4) 0.04051(18) Uani 1 1 d . . . . .
P122 P 0.58924(7) 0.90104(5) 0.13191(4) 0.04075(18) Uani 1 1 d . . . . .
P88 P 0.06347(8) 0.53491(4) 0.25938(4) 0.04097(19) Uani 1 1 d . . . . .
P1 P 0.49591(7) 0.42342(5) 0.14919(4) 0.04171(19) Uani 1 1 d D U . . .
F89 F 0.1846(2) 0.51489(14) 0.22720(11) 0.0645(6) Uani 1 1 d . . . . .
F128 F 0.72740(19) 0.89252(14) 0.12051(16) 0.0756(8) Uani 1 1 d . . . . .
F98 F 0.9197(2) 1.03791(11) 0.21575(11) 0.0604(6) Uani 1 1 d . . . . .
F101 F 1.0354(2) 0.87691(12) 0.26399(12) 0.0593(6) Uani 1 1 d . . . . .
F119 F 0.6147(3) 0.6514(3) 0.29377(15) 0.133(2) Uani 1 1 d . . . . .
F93 F -0.0580(2) 0.55483(12) 0.29186(11) 0.0591(6) Uani 1 1 d . . . . .
F121 F 0.4704(2) 0.59286(17) 0.35951(14) 0.0777(8) Uani 1 1 d . . . . .
F100 F 0.8991(2) 0.93661(13) 0.30686(10) 0.0583(5) Uani 1 1 d . . . . .
F97 F 1.0572(2) 0.97818(14) 0.17245(10) 0.0614(6) Uani 1 1 d . . . . .
F91 F 0.0313(2) 0.45503(12) 0.28454(11) 0.0607(6) Uani 1 1 d . . . . .
F118 F 0.73063(19) 0.60810(14) 0.37634(16) 0.0720(7) Uani 1 1 d . . . . .
F120 F 0.5626(3) 0.6677(2) 0.3837(3) 0.1195(15) Uani 1 1 d . . . . .
F96 F 0.8807(2) 0.93859(12) 0.20786(11) 0.0559(5) Uani 1 1 d . . . . .
F125 F 0.45090(18) 0.90974(14) 0.14060(13) 0.0658(6) Uani 1 1 d . . . . .
F90 F 0.0038(2) 0.55611(14) 0.19310(11) 0.0630(6) Uani 1 1 d . . . . .
F85 F 0.3258(3) 0.15287(17) 0.36379(18) 0.0946(10) Uani 1 1 d . . . . .
F117 F 0.6393(3) 0.5313(2) 0.3568(3) 0.1382(19) Uani 1 1 d . . . . .
F82 F 0.4056(3) 0.07825(19) 0.31721(16) 0.0988(11) Uani 1 1 d . . . . .
F124 F 0.5901(3) 0.9767(2) 0.1301(3) 0.1354(19) Uani 1 1 d . . . . .
F99 F 1.0762(2) 0.97664(14) 0.27154(11) 0.0640(6) Uani 1 1 d . . . . .
N42 N 0.85683(17) 0.72665(11) 0.41084(10) 0.0224(4) Uani 1 1 d . . . . .
F94 F 0.0935(2) 0.61535(12) 0.23451(12) 0.0623(6) Uani 1 1 d . . . . .
N43 N 0.73250(19) 0.80800(12) 0.45950(11) 0.0262(4) Uani 1 1 d . . . . .
N3 N 1.11454(19) 0.70540(12) 0.01446(11) 0.0274(4) Uani 1 1 d . . . . .
N62 N 0.86739(19) 0.72267(12) 0.58722(10) 0.0262(4) Uani 1 1 d . . . . .
F127 F 0.5883(3) 0.8299(2) 0.1254(4) 0.165(3) Uani 1 1 d . . . . .
N2 N 1.01357(18) 0.77763(12) -0.09190(10) 0.0255(4) Uani 1 1 d . . . . .
N1 N 0.83569(18) 0.84533(12) -0.05744(11) 0.0263(4) Uani 1 1 d . . . . .
C8 C 0.8471(2) 0.85922(15) -0.12210(13) 0.0277(5) Uani 1 1 d . . . . .
F87 F 0.2715(4) 0.00714(19) 0.3686(3) 0.1364(18) Uani 1 1 d . . . . .
F84 F 0.2203(3) 0.12367(17) 0.30551(15) 0.0835(9) Uani 1 1 d . . . . .
N23 N 1.04689(18) 0.85759(12) -0.00581(10) 0.0253(4) Uani 1 1 d . . . . .
C5 C 0.6675(3) 0.92947(18) -0.07506(16) 0.0408(7) Uani 1 1 d . . . . .
H5 H 0.6064 0.9539 -0.0581 0.049 Uiso 1 1 calc R . . . .
C49 C 0.9364(2) 0.68336(14) 0.39279(12) 0.0235(5) Uani 1 1 d . . . . .
N22 N 0.92559(17) 0.76959(11) 0.08718(10) 0.0222(4) Uani 1 1 d . . . . .
F116 F 0.5873(3) 0.5524(2) 0.44181(15) 0.1122(15) Uani 1 1 d . . . . .
C48 C 1.0045(2) 0.63213(14) 0.44651(12) 0.0259(5) Uani 1 1 d . . . . .
C24 C 0.8281(3) 0.65471(16) 0.00596(14) 0.0350(6) Uani 1 1 d . . . . .
H24 H 0.8573 0.6652 -0.0379 0.042 Uiso 1 1 calc R . . . .
C7 C 0.7691(3) 0.90695(17) -0.16462(14) 0.0348(6) Uani 1 1 d . . . . .
H7 H 0.7771 0.9151 -0.2094 0.042 Uiso 1 1 calc R . . . .
C47 C 1.0880(2) 0.57992(16) 0.44158(14) 0.0333(6) Uani 1 1 d . . . . .
H47 H 1.1056 0.5751 0.4013 0.040 Uiso 1 1 calc R . . . .
C4 C 0.7471(2) 0.87968(16) -0.03464(14) 0.0333(6) Uani 1 1 d . . . . .
H4 H 0.7388 0.8695 0.0106 0.040 Uiso 1 1 calc R . . . .
F86 F 0.3765(4) 0.0381(2) 0.42421(16) 0.1135(14) Uani 1 1 d . . . . .
N61 N 0.98676(19) 0.79012(12) 0.48060(11) 0.0283(4) Uani 1 1 d . . . . .
F83 F 0.1933(3) 0.0852(3) 0.41569(19) 0.1274(16) Uani 1 1 d . . . . .
C18 C 1.1607(3) 0.66830(17) 0.07230(14) 0.0351(6) Uani 1 1 d . . . . .
H18 H 1.1218 0.6728 0.1101 0.042 Uiso 1 1 calc R . . . .
C58 C 0.6709(3) 0.84728(16) 0.48939(14) 0.0335(6) Uani 1 1 d . . . . .
H58 H 0.6862 0.8379 0.5327 0.040 Uiso 1 1 calc R . . . .
C51 C 0.8774(2) 0.74287(14) 0.28401(12) 0.0243(5) Uani 1 1 d . . . . .
N21 N 0.85935(19) 0.69208(12) 0.03666(11) 0.0263(4) Uani 1 1 d . . . . .
N41 N 0.97810(18) 0.63983(12) 0.50393(10) 0.0244(4) Uani 1 1 d . . . . .
C73 C 0.7965(2) 0.68349(15) 0.63772(13) 0.0286(5) Uani 1 1 d . . . . .
C52 C 0.7949(2) 0.78702(14) 0.30346(12) 0.0252(5) Uani 1 1 d . . . . .
H52 H 0.7452 0.8225 0.2732 0.030 Uiso 1 1 calc R . . . .
C15 C 1.2736(3) 0.6550(2) -0.03617(17) 0.0465(8) Uani 1 1 d . . . . .
H15 H 1.3114 0.6510 -0.0744 0.056 Uiso 1 1 calc R . . . .
C31 C 0.8923(2) 0.75274(14) 0.21440(12) 0.0252(5) Uani 1 1 d . . . . .
C28 C 0.8169(2) 0.67668(15) 0.09961(13) 0.0272(5) Uani 1 1 d . . . . .
F92 F 0.1211(2) 0.51431(15) 0.32639(11) 0.0634(6) Uani 1 1 d . . . . .
C46 C 1.1457(3) 0.53478(17) 0.49597(16) 0.0394(6) Uani 1 1 d . . . . .
H46 H 1.2047 0.4993 0.4932 0.047 Uiso 1 1 calc R . . . .
C35 C 1.0998(3) 0.91463(17) 0.05844(14) 0.0353(6) Uani 1 1 d . . . . .
H35 H 1.0987 0.9175 0.0994 0.042 Uiso 1 1 calc R . . . .
C64 C 1.0447(3) 0.82325(17) 0.42281(14) 0.0371(6) Uani 1 1 d . . . . .
H64 H 1.0235 0.8187 0.3855 0.045 Uiso 1 1 calc R . . . .
C54 C 0.7109(2) 0.82209(14) 0.39728(12) 0.0254(5) Uani 1 1 d . . . . .
N0AA N 0.2159(3) 0.2923(2) 0.14578(16) 0.0586(8) Uani 1 1 d . . . . .
C13 C 1.1129(2) 0.73953(16) -0.09993(13) 0.0299(5) Uani 1 1 d . . . . .
C11 C 1.0897(3) 0.7894(2) -0.21429(14) 0.0407(7) Uani 1 1 d . . . . .
H11 H 1.1166 0.7938 -0.2571 0.049 Uiso 1 1 calc R . . . .
C53 C 0.7869(2) 0.77795(13) 0.36807(12) 0.0236(5) Uani 1 1 d . . . . .
C45 C 1.1170(3) 0.54155(18) 0.55472(15) 0.0382(6) Uani 1 1 d . . . . .
H45 H 1.1545 0.5100 0.5927 0.046 Uiso 1 1 calc R . . . .
N63 N 0.73452(18) 0.65613(12) 0.55455(10) 0.0262(4) Uani 1 1 d . . . . .
C50 C 0.9493(2) 0.69016(14) 0.32884(12) 0.0261(5) Uani 1 1 d . . . . .
H50 H 1.0056 0.6598 0.3158 0.031 Uiso 1 1 calc R . . . .
C55 C 0.6258(3) 0.87393(17) 0.36529(14) 0.0357(6) Uani 1 1 d . . . . .
H55 H 0.6103 0.8820 0.3224 0.043 Uiso 1 1 calc R . . . .
O150 O 0.7684(3) 0.12540(19) 0.36755(16) 0.0684(8) Uani 1 1 d . . . . .
C14 C 1.1709(2) 0.69805(16) -0.03945(14) 0.0312(6) Uani 1 1 d . . . . .
C92 C 0.3063(3) 0.2631(2) 0.15649(18) 0.0501(8) Uani 1 1 d . . . . .
C12 C 1.1534(3) 0.74427(19) -0.16213(15) 0.0385(7) Uani 1 1 d . . . . .
H12 H 1.2230 0.7172 -0.1686 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6785(3) 0.94295(18) -0.14080(16) 0.0414(7) Uani 1 1 d . . . . .
H6 H 0.6244 0.9766 -0.1694 0.050 Uiso 1 1 calc R . . . .
C10 C 0.9875(3) 0.82806(18) -0.20498(13) 0.0349(6) Uani 1 1 d . . . . .
H10 H 0.9438 0.8587 -0.2408 0.042 Uiso 1 1 calc R . . . .
C29 C 0.8588(2) 0.71940(14) 0.12938(12) 0.0239(5) Uani 1 1 d . . . . .
C44 C 1.0334(2) 0.59463(16) 0.55699(13) 0.0315(6) Uani 1 1 d . . . . .
H44 H 1.0140 0.5996 0.5971 0.038 Uiso 1 1 calc R . . . .
C78 C 0.6732(2) 0.62156(16) 0.53289(14) 0.0324(6) Uani 1 1 d . . . . .
H78 H 0.6821 0.6300 0.4880 0.039 Uiso 1 1 calc R . . . .
C9 C 0.9502(2) 0.82110(15) -0.14212(12) 0.0270(5) Uani 1 1 d . . . . .
C30 C 0.8398(2) 0.71013(14) 0.19398(12) 0.0251(5) Uani 1 1 d . . . . .
H30 H 0.7918 0.6753 0.2237 0.030 Uiso 1 1 calc R . . . .
C67 C 1.1080(3) 0.83458(19) 0.53045(17) 0.0456(8) Uani 1 1 d . . . . .
H67 H 1.1299 0.8373 0.5684 0.055 Uiso 1 1 calc R . . . .
C56 C 0.5632(3) 0.91421(18) 0.39659(16) 0.0422(7) Uani 1 1 d . . . . .
H56 H 0.5049 0.9508 0.3751 0.051 Uiso 1 1 calc R . . . .
C130 C 0.7338(5) 0.2376(3) 0.6830(3) 0.0828(15) Uani 1 1 d . . . . .
C33 C 0.9763(2) 0.81162(14) 0.10601(12) 0.0236(5) Uani 1 1 d . . . . .
C26 C 0.7110(3) 0.5860(2) 0.09968(17) 0.0487(8) Uani 1 1 d . . . . .
H26 H 0.6602 0.5497 0.1210 0.058 Uiso 1 1 calc R . . . .
C68 C 1.0172(2) 0.79656(15) 0.53405(14) 0.0316(6) Uani 1 1 d . . . . .
C27 C 0.7427(3) 0.62450(18) 0.13196(15) 0.0399(7) Uani 1 1 d . . . . .
H27 H 0.7136 0.6150 0.1756 0.048 Uiso 1 1 calc R . . . .
N147 N 0.6858(4) 1.1560(2) 0.1317(2) 0.0740(10) Uani 1 1 d . . . . .
C17 C 1.2628(3) 0.6239(2) 0.07843(17) 0.0466(8) Uani 1 1 d . . . . .
H17 H 1.2929 0.5978 0.1200 0.056 Uiso 1 1 calc R . . . .
C36 C 1.1572(3) 0.96214(17) 0.00334(16) 0.0398(7) Uani 1 1 d . . . . .
H36 H 1.1969 0.9975 0.0065 0.048 Uiso 1 1 calc R . . . .
C25 C 0.7545(3) 0.60138(19) 0.03623(17) 0.0463(8) Uani 1 1 d . . . . .
H25 H 0.7341 0.5756 0.0134 0.056 Uiso 1 1 calc R . . . .
C57 C 0.5864(3) 0.90058(17) 0.45934(16) 0.0399(7) Uani 1 1 d . . . . .
H57 H 0.5444 0.9278 0.4815 0.048 Uiso 1 1 calc R . . . .
C133 C 0.3033(6) 0.7138(5) 0.1814(3) 0.101(2) Uani 1 1 d . . . . .
C71 C 0.8855(3) 0.7185(2) 0.70765(15) 0.0437(7) Uani 1 1 d . . . . .
H71 H 0.8914 0.7175 0.7496 0.052 Uiso 1 1 calc R . . . .
C146 C 0.3303(4) 0.6644(3) 0.4915(3) 0.0818(15) Uani 1 1 d . . . . .
H14D H 0.3377 0.6631 0.4484 0.123 Uiso 1 1 calc GR . . . .
H14E H 0.2487 0.6771 0.5026 0.123 Uiso 1 1 calc GR . . . .
H14F H 0.3567 0.6174 0.5240 0.123 Uiso 1 1 calc GR . . . .
C76 C 0.5812(3) 0.56328(19) 0.63872(17) 0.0441(7) Uani 1 1 d . . . . .
H76 H 0.5278 0.5314 0.6674 0.053 Uiso 1 1 calc R . . . .
F126 F 0.5827(3) 0.9411(3) 0.05632(16) 0.142(2) Uani 1 1 d . . . . .
C34 C 1.0444(2) 0.86326(14) 0.05237(12) 0.0257(5) Uani 1 1 d . . . . .
C32 C 0.9619(2) 0.80407(14) 0.17025(12) 0.0261(5) Uani 1 1 d . . . . .
H32 H 0.9986 0.8332 0.1839 0.031 Uiso 1 1 calc R . . . .
C66 C 1.1672(3) 0.8689(2) 0.47002(19) 0.0529(9) Uani 1 1 d . . . . .
H66 H 1.2299 0.8955 0.4663 0.064 Uiso 1 1 calc R . . . .
C72 C 0.8045(3) 0.68062(17) 0.69932(14) 0.0371(6) Uani 1 1 d . . . . .
H72 H 0.7553 0.6532 0.7352 0.044 Uiso 1 1 calc R . . . .
C74 C 0.7206(2) 0.64509(15) 0.61874(13) 0.0292(5) Uani 1 1 d . . . . .
C37 C 1.1568(3) 0.95810(17) -0.05604(15) 0.0380(6) Uani 1 1 d . . . . .
H37 H 1.1939 0.9913 -0.0942 0.046 Uiso 1 1 calc R . . . .
F123 F 0.5957(3) 0.8617(4) 0.20546(16) 0.171(3) Uani 1 1 d . . . . .
N141 N 0.5794(6) 0.7508(3) 0.0043(5) 0.139(3) Uani 1 1 d . . . . .
C75 C 0.6434(3) 0.59929(18) 0.66186(15) 0.0388(6) Uani 1 1 d . . . . .
H75 H 0.6332 0.5927 0.7063 0.047 Uiso 1 1 calc R . . . .
N129 N 0.7987(4) 0.2745(3) 0.6554(2) 0.0867(14) Uani 1 1 d . . . . .
C2AA C 0.4199(4) 0.2251(3) 0.1700(3) 0.0755(14) Uani 1 1 d . . . . .
H2AA H 0.4177 0.1758 0.1754 0.113 Uiso 1 1 calc GR . . . .
H2AB H 0.4435 0.2252 0.2101 0.113 Uiso 1 1 calc GR . . . .
H2AC H 0.4760 0.2484 0.1336 0.113 Uiso 1 1 calc GR . . . .
C77 C 0.5968(3) 0.57364(18) 0.57422(16) 0.0411(7) Uani 1 1 d . . . . .
H77 H 0.5559 0.5483 0.5582 0.049 Uiso 1 1 calc R . . . .
C38 C 1.1013(2) 0.90467(16) -0.05883(13) 0.0306(5) Uani 1 1 d . . . . .
H38 H 1.1018 0.9012 -0.0995 0.037 Uiso 1 1 calc R . . . .
C145 C 0.4008(4) 0.7168(3) 0.4908(3) 0.0833(16) Uani 1 1 d . . . . .
C16 C 1.3210(3) 0.6178(2) 0.02337(18) 0.0521(9) Uani 1 1 d . . . . .
H16 H 1.3924 0.5884 0.0265 0.063 Uiso 1 1 calc R . . . .
C69 C 0.9469(2) 0.75915(15) 0.59456(13) 0.0304(5) Uani 1 1 d . . . . .
C148 C 0.6670(4) 1.1092(3) 0.1784(3) 0.0675(11) Uani 1 1 d . . . . .
C136 C 1.0095(5) 0.4434(3) 0.0866(3) 0.0769(13) Uani 1 1 d . . . . .
N132 N 0.2407(4) 0.7587(3) 0.1548(3) 0.0896(14) Uani 1 1 d . . . . .
C70 C 0.9580(3) 0.75776(19) 0.65553(15) 0.0413(7) Uani 1 1 d . . . . .
H70 H 1.0144 0.7833 0.6614 0.050 Uiso 1 1 calc R . . . .
N135 N 0.9383(6) 0.4196(3) 0.0762(4) 0.119(2) Uani 1 1 d . . . . .
C154 C 0.9125(8) 0.0272(5) 0.4022(5) 0.133(3) Uani 1 1 d . . . . .
H15A H 0.9456 0.0269 0.3603 0.199 Uiso 1 1 calc GR . . . .
H15B H 0.9230 -0.0211 0.4364 0.199 Uiso 1 1 calc GR . . . .
H15C H 0.9520 0.0595 0.4126 0.199 Uiso 1 1 calc GR . . . .
C137 C 1.1064(6) 0.4738(4) 0.0963(4) 0.101(2) Uani 1 1 d . . . . .
H13G H 1.1332 0.5106 0.0548 0.152 Uiso 1 1 calc GR . . . .
H13H H 1.1702 0.4363 0.1131 0.152 Uiso 1 1 calc GR . . . .
H13I H 1.0816 0.4952 0.1278 0.152 Uiso 1 1 calc GR . . . .
C149 C 0.6421(6) 1.0464(4) 0.2369(3) 0.115(3) Uani 1 1 d . . . . .
H14A H 0.6661 1.0036 0.2284 0.172 Uiso 1 1 calc GR . . . .
H14B H 0.5584 1.0487 0.2494 0.172 Uiso 1 1 calc GR . . . .
H14C H 0.6850 1.0446 0.2724 0.172 Uiso 1 1 calc GR . . . .
N144 N 0.4591(5) 0.7550(3) 0.4899(5) 0.141(3) Uani 1 1 d . . . . .
C143 C 0.4013(4) 0.8370(3) 0.0107(3) 0.0820(15) Uani 1 1 d . . . . .
H14G H 0.4084 0.8827 -0.0268 0.123 Uiso 1 1 calc GR . . . .
H14H H 0.3995 0.8440 0.0511 0.123 Uiso 1 1 calc GR . . . .
H14I H 0.3293 0.8180 0.0096 0.123 Uiso 1 1 calc GR . . . .
C142 C 0.5002(5) 0.7869(3) 0.0079(3) 0.0784(14) Uani 1 1 d . . . . .
N138 N 0.8110(5) 0.3423(3) 0.3679(3) 0.0918(14) Uani 1 1 d . . . . .
C65 C 1.1342(3) 0.8638(2) 0.41584(17) 0.0506(8) Uani 1 1 d . . . . .
H65 H 1.1724 0.8878 0.3742 0.061 Uiso 1 1 calc R . . . .
C139 C 0.7927(4) 0.3847(3) 0.3188(3) 0.0731(12) Uani 1 1 d . . . . .
C140 C 0.7682(7) 0.4419(4) 0.2565(4) 0.115(3) Uani 1 1 d . . . . .
H14J H 0.8177 0.4328 0.2218 0.172 Uiso 1 1 calc GR . . . .
H14K H 0.7842 0.4871 0.2564 0.172 Uiso 1 1 calc GR . . . .
H14L H 0.6862 0.4445 0.2489 0.172 Uiso 1 1 calc GR . . . .
C153 C 0.7943(9) 0.0502(4) 0.3984(6) 0.145(4) Uani 1 1 d . . . . .
H15D H 0.7560 0.0331 0.4430 0.175 Uiso 1 1 calc R . . . .
H15E H 0.7603 0.0281 0.3741 0.175 Uiso 1 1 calc R . . . .
C151 C 0.6496(6) 0.1490(5) 0.3694(5) 0.134(3) Uani 1 1 d . . . . .
H15F H 0.6198 0.1363 0.4154 0.161 Uiso 1 1 calc R . . . .
H15G H 0.6075 0.1237 0.3513 0.161 Uiso 1 1 calc R . . . .
C152 C 0.6251(8) 0.2235(5) 0.3340(5) 0.141(3) Uani 1 1 d . . . . .
H15H H 0.6268 0.2343 0.2874 0.212 Uiso 1 1 calc GR . . . .
H15I H 0.6839 0.2486 0.3413 0.212 Uiso 1 1 calc GR . . . .
H15J H 0.5479 0.2391 0.3490 0.212 Uiso 1 1 calc GR . . . .
C134 C 0.3842(10) 0.6528(7) 0.2167(6) 0.198(6) Uani 1 1 d . . . . .
H13D H 0.4643 0.6653 0.2032 0.296 Uiso 1 1 calc GR . . . .
H13E H 0.3734 0.6123 0.2068 0.296 Uiso 1 1 calc GR . . . .
H13F H 0.3691 0.6398 0.2637 0.296 Uiso 1 1 calc GR . . . .
C131 C 0.6500(9) 0.1873(6) 0.7189(5) 0.167(5) Uani 1 1 d . . . . .
H13A H 0.6464 0.1783 0.7652 0.250 Uiso 1 1 calc GR . . . .
H13B H 0.6737 0.1425 0.7137 0.250 Uiso 1 1 calc GR . . . .
H13C H 0.5732 0.2069 0.7022 0.250 Uiso 1 1 calc GR . . . .
F4B F 0.4812(15) 0.3905(8) 0.0985(7) 0.065(3) Uani 0.48(2) 1 d D U P A 1
F1B F 0.4974(14) 0.4700(7) 0.1898(7) 0.079(3) Uani 0.52(2) 1 d D U P A 2
F5B F 0.5351(8) 0.4919(6) 0.0880(5) 0.074(3) Uani 0.48(2) 1 d D U P A 1
F3B F 0.6109(10) 0.3785(8) 0.1669(6) 0.104(4) Uani 0.52(2) 1 d D U P A 2
F2B F 0.4220(11) 0.3680(6) 0.2043(5) 0.080(3) Uani 0.52(2) 1 d D U P A 2
F6B F 0.3708(8) 0.4670(6) 0.1260(7) 0.102(3) Uani 0.52(2) 1 d D U P A 2
F1A F 0.5179(15) 0.4594(9) 0.1968(7) 0.080(3) Uani 0.48(2) 1 d D U P A 1
F2A F 0.4642(12) 0.3575(5) 0.2150(5) 0.074(3) Uani 0.48(2) 1 d D U P A 1
F3A F 0.6315(7) 0.3981(7) 0.1557(6) 0.073(3) Uani 0.48(2) 1 d D U P A 1
F4A F 0.4861(13) 0.3776(7) 0.1092(7) 0.061(3) Uani 0.52(2) 1 d D U P A 2
F5A F 0.5501(12) 0.4812(7) 0.0863(5) 0.104(4) Uani 0.52(2) 1 d D U P A 2
F6A F 0.3641(5) 0.4491(7) 0.1492(8) 0.091(3) Uani 0.48(2) 1 d D 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 N3 2.062(2) . ?
Cr1 N2 1.998(2) . ?
Cr1 N1 2.062(2) . ?
Cr1 N23 2.067(2) . ?
Cr1 N22 1.994(2) . ?
Cr1 N21 2.057(2) . ?
Cr3 N42 1.986(2) . ?
Cr3 N43 2.063(2) . ?
Cr3 N62 1.985(2) . ?
Cr3 N61 2.064(2) . ?
Cr3 N41 2.059(2) . ?
Cr3 N63 2.057(2) . ?
P95 F98 1.598(2) . ?
P95 F101 1.597(2) . ?
P95 F100 1.598(2) . ?
P95 F97 1.604(2) . ?
P95 F96 1.596(2) . ?
P95 F99 1.585(2) . ?
P81 F85 1.581(3) . ?
P81 F82 1.561(3) . ?
P81 F87 1.545(3) . ?
P81 F84 1.571(3) . ?
P81 F86 1.590(3) . ?
P81 F83 1.586(3) . ?
P115 F119 1.545(3) . ?
P115 F121 1.581(2) . ?
P115 F118 1.591(2) . ?
P115 F120 1.577(4) . ?
P115 F117 1.548(3) . ?
P115 F116 1.575(3) . ?
P122 F128 1.592(2) . ?
P122 F125 1.591(2) . ?
P122 F124 1.552(3) . ?
P122 F127 1.543(4) . ?
P122 F126 1.566(3) . ?
P122 F123 1.524(3) . ?
P88 F89 1.587(2) . ?
P88 F93 1.592(2) . ?
P88 F91 1.594(2) . ?
P88 F90 1.595(2) . ?
P88 F94 1.598(2) . ?
P88 F92 1.600(2) . ?
P1 F4B 1.594(9) . ?
P1 F1B 1.587(8) . ?
P1 F5B 1.591(8) . ?
P1 F3B 1.513(9) . ?
P1 F2B 1.561(7) . ?
P1 F6B 1.624(8) . ?
P1 F1A 1.602(8) . ?
P1 F2A 1.591(8) . ?
P1 F3A 1.595(7) . ?
P1 F4A 1.580(8) . ?
P1 F5A 1.560(8) . ?
P1 F6A 1.551(7) . ?
N42 C49 1.343(3) . ?
N42 C53 1.350(3) . ?
N43 C58 1.344(3) . ?
N43 C54 1.361(3) . ?
N3 C18 1.346(4) . ?
N3 C14 1.366(3) . ?
N62 C73 1.353(4) . ?
N62 C69 1.339(4) . ?
N2 C13 1.343(4) . ?
N2 C9 1.347(4) . ?
N1 C8 1.360(3) . ?
N1 C4 1.342(4) . ?
C8 C7 1.378(4) . ?
C8 C9 1.471(4) . ?
N23 C34 1.364(3) . ?
N23 C38 1.343(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(4) . ?
C5 C6 1.386(5) . ?
C49 C48 1.470(4) . ?
C49 C50 1.384(3) . ?
N22 C29 1.347(3) . ?
N22 C33 1.342(3) . ?
C48 C47 1.380(4) . ?
C48 N41 1.365(3) . ?
C24 H24 0.9500 . ?
C24 N21 1.342(3) . ?
C24 C25 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.389(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.382(4) . ?
C4 H4 0.9500 . ?
N61 C64 1.342(4) . ?
N61 C68 1.362(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.373(4) . ?
C51 C52 1.391(4) . ?
C51 C31 1.491(3) . ?
C51 C50 1.398(4) . ?
N21 C28 1.365(3) . ?
N41 C44 1.348(4) . ?
C73 C72 1.383(4) . ?
C73 C74 1.473(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.376(4) . ?
C15 C16 1.383(5) . ?
C31 C30 1.387(4) . ?
C31 C32 1.394(4) . ?
C28 C29 1.473(3) . ?
C28 C27 1.378(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(4) . ?
C35 C34 1.379(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(4) . ?
C54 C53 1.478(3) . ?
C54 C55 1.374(4) . ?
N0AA C92 1.137(5) . ?
C13 C14 1.467(4) . ?
C13 C12 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C11 C10 1.382(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.375(4) . ?
N63 C78 1.335(4) . ?
N63 C74 1.364(3) . ?
C50 H50 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.385(4) . ?
O150 C153 1.421(9) . ?
O150 C151 1.401(9) . ?
C92 C2AA 1.438(6) . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.387(4) . ?
C29 C30 1.384(3) . ?
C44 H44 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.386(4) . ?
C30 H30 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.380(4) . ?
C67 C66 1.394(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(5) . ?
C130 N129 1.093(6) . ?
C130 C131 1.443(8) . ?
C33 C34 1.472(3) . ?
C33 C32 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C26 C25 1.379(5) . ?
C68 C69 1.470(4) . ?
C27 H27 0.9500 . ?
N147 C148 1.121(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(4) . ?
C25 H25 0.9500 . ?
C57 H57 0.9500 . ?
C133 N132 1.101(8) . ?
C133 C134 1.460(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(5) . ?
C71 C70 1.383(5) . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?
C146 C145 1.444(8) . ?
C76 H76 0.9500 . ?
C76 C75 1.386(5) . ?
C76 C77 1.375(5) . ?
C32 H32 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.376(5) . ?
C72 H72 0.9500 . ?
C74 C75 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
N141 C142 1.121(8) . ?
C75 H75 0.9500 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C77 H77 0.9500 . ?
C38 H38 0.9500 . ?
C145 N144 1.103(7) . ?
C16 H16 0.9500 . ?
C69 C70 1.388(4) . ?
C148 C149 1.452(8) . ?
C136 N135 1.114(7) . ?
C136 C137 1.448(7) . ?
C70 H70 0.9500 . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C154 C153 1.391(12) . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C149 H14A 0.9800 . ?
C149 H14B 0.9800 . ?
C149 H14C 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C143 C142 1.449(8) . ?
N138 C139 1.117(7) . ?
C65 H65 0.9500 . ?
C139 C140 1.445(8) . ?
C140 H14J 0.9800 . ?
C140 H14K 0.9800 . ?
C140 H14L 0.9800 . ?
C153 H15D 0.9900 . ?
C153 H15E 0.9900 . ?
C151 H15F 0.9900 . ?
C151 H15G 0.9900 . ?
C151 C152 1.418(11) . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C152 H15J 0.9800 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 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
N3 Cr1 N23 92.94(9) . . ?
N2 Cr1 N3 78.60(9) . . ?
N2 Cr1 N1 78.13(9) . . ?
N2 Cr1 N23 100.15(8) . . ?
N2 Cr1 N21 103.47(8) . . ?
N1 Cr1 N3 156.71(9) . . ?
N1 Cr1 N23 90.45(9) . . ?
N22 Cr1 N3 98.17(9) . . ?
N22 Cr1 N2 176.27(9) . . ?
N22 Cr1 N1 105.07(9) . . ?
N22 Cr1 N23 78.06(8) . . ?
N22 Cr1 N21 78.42(8) . . ?
N21 Cr1 N3 92.72(9) . . ?
N21 Cr1 N1 93.34(9) . . ?
N21 Cr1 N23 156.36(8) . . ?
N42 Cr3 N43 78.74(9) . . ?
N42 Cr3 N61 98.10(9) . . ?
N42 Cr3 N41 78.34(9) . . ?
N42 Cr3 N63 104.44(8) . . ?
N43 Cr3 N61 93.27(9) . . ?
N62 Cr3 N42 176.55(9) . . ?
N62 Cr3 N43 102.89(9) . . ?
N62 Cr3 N61 78.81(9) . . ?
N62 Cr3 N41 100.07(9) . . ?
N62 Cr3 N63 78.60(9) . . ?
N41 Cr3 N43 157.04(8) . . ?
N41 Cr3 N61 91.30(9) . . ?
N63 Cr3 N43 92.77(9) . . ?
N63 Cr3 N61 157.39(9) . . ?
N63 Cr3 N41 91.57(9) . . ?
F98 P95 F97 89.81(14) . . ?
F101 P95 F98 178.98(14) . . ?
F101 P95 F100 89.36(14) . . ?
F101 P95 F97 90.47(14) . . ?
F100 P95 F98 90.34(13) . . ?
F100 P95 F97 179.19(13) . . ?
F96 P95 F98 89.53(13) . . ?
F96 P95 F101 89.50(12) . . ?
F96 P95 F100 89.93(13) . . ?
F96 P95 F97 89.27(13) . . ?
F99 P95 F98 90.43(14) . . ?
F99 P95 F101 90.55(14) . . ?
F99 P95 F100 90.33(13) . . ?
F99 P95 F97 90.47(13) . . ?
F99 P95 F96 179.73(15) . . ?
F85 P81 F86 89.5(2) . . ?
F85 P81 F83 84.3(3) . . ?
F82 P81 F85 91.5(2) . . ?
F82 P81 F84 90.68(19) . . ?
F82 P81 F86 88.8(2) . . ?
F82 P81 F83 174.9(3) . . ?
F87 P81 F85 177.4(2) . . ?
F87 P81 F82 88.9(3) . . ?
F87 P81 F84 93.6(2) . . ?
F87 P81 F86 88.0(3) . . ?
F87 P81 F83 95.2(3) . . ?
F84 P81 F85 88.92(17) . . ?
F84 P81 F86 178.3(2) . . ?
F84 P81 F83 92.1(2) . . ?
F83 P81 F86 88.3(2) . . ?
F119 P115 F121 90.82(16) . . ?
F119 P115 F118 90.93(17) . . ?
F119 P115 F120 89.4(3) . . ?
F119 P115 F117 95.8(3) . . ?
F119 P115 F116 177.4(3) . . ?
F121 P115 F118 178.17(17) . . ?
F120 P115 F121 92.11(19) . . ?
F120 P115 F118 87.37(18) . . ?
F117 P115 F121 89.14(19) . . ?
F117 P115 F118 91.21(17) . . ?
F117 P115 F120 174.6(3) . . ?
F117 P115 F116 86.5(3) . . ?
F116 P115 F121 90.44(16) . . ?
F116 P115 F118 87.79(17) . . ?
F116 P115 F120 88.2(3) . . ?
F125 P122 F128 177.83(17) . . ?
F124 P122 F128 91.64(16) . . ?
F124 P122 F125 89.11(16) . . ?
F124 P122 F126 84.6(3) . . ?
F127 P122 F128 87.96(19) . . ?
F127 P122 F125 91.07(19) . . ?
F127 P122 F124 173.7(4) . . ?
F127 P122 F126 89.1(4) . . ?
F126 P122 F128 88.61(19) . . ?
F126 P122 F125 89.44(18) . . ?
F123 P122 F128 91.36(19) . . ?
F123 P122 F125 90.59(17) . . ?
F123 P122 F124 95.7(4) . . ?
F123 P122 F127 90.7(4) . . ?
F123 P122 F126 179.7(4) . . ?
F89 P88 F93 179.84(19) . . ?
F89 P88 F91 90.58(14) . . ?
F89 P88 F90 90.37(14) . . ?
F89 P88 F94 90.35(14) . . ?
F89 P88 F92 90.72(14) . . ?
F93 P88 F91 89.34(13) . . ?
F93 P88 F90 89.76(14) . . ?
F93 P88 F94 89.73(12) . . ?
F93 P88 F92 89.15(14) . . ?
F91 P88 F90 90.64(14) . . ?
F91 P88 F94 179.06(14) . . ?
F91 P88 F92 89.55(14) . . ?
F90 P88 F94 89.19(14) . . ?
F90 P88 F92 178.89(15) . . ?
F94 P88 F92 90.60(15) . . ?
F4B P1 F1A 176.0(9) . . ?
F4B P1 F3A 95.4(8) . . ?
F1B P1 F6B 86.9(7) . . ?
F5B P1 F4B 86.8(7) . . ?
F5B P1 F1A 89.8(8) . . ?
F5B P1 F3A 86.0(6) . . ?
F3B P1 F1B 98.9(8) . . ?
F3B P1 F2B 94.8(6) . . ?
F3B P1 F6B 174.2(8) . . ?
F3B P1 F4A 84.2(10) . . ?
F3B P1 F5A 93.7(7) . . ?
F2B P1 F1B 93.1(6) . . ?
F2B P1 F6B 84.7(5) . . ?
F2B P1 F4A 85.0(7) . . ?
F2A P1 F4B 98.9(9) . . ?
F2A P1 F5B 173.8(7) . . ?
F2A P1 F1A 84.4(7) . . ?
F2A P1 F3A 91.0(6) . . ?
F3A P1 F1A 82.3(7) . . ?
F4A P1 F1B 176.5(8) . . ?
F4A P1 F6B 90.0(8) . . ?
F5A P1 F1B 92.2(8) . . ?
F5A P1 F2B 169.2(7) . . ?
F5A P1 F6B 86.2(7) . . ?
F5A P1 F4A 89.2(6) . . ?
F6A P1 F4B 90.0(8) . . ?
F6A P1 F5B 96.0(6) . . ?
F6A P1 F1A 92.4(7) . . ?
F6A P1 F2A 86.5(5) . . ?
F6A P1 F3A 174.3(6) . . ?
C49 N42 Cr3 118.76(17) . . ?
C49 N42 C53 122.0(2) . . ?
C53 N42 Cr3 118.72(16) . . ?
C58 N43 Cr3 126.29(19) . . ?
C58 N43 C54 118.8(2) . . ?
C54 N43 Cr3 114.92(17) . . ?
C18 N3 Cr1 126.78(18) . . ?
C18 N3 C14 118.4(2) . . ?
C14 N3 Cr1 114.83(18) . . ?
C73 N62 Cr3 119.16(17) . . ?
C69 N62 Cr3 118.60(18) . . ?
C69 N62 C73 122.2(2) . . ?
C13 N2 Cr1 118.39(18) . . ?
C13 N2 C9 122.5(2) . . ?
C9 N2 Cr1 119.02(17) . . ?
C8 N1 Cr1 115.42(18) . . ?
C4 N1 Cr1 125.39(19) . . ?
C4 N1 C8 119.1(2) . . ?
N1 C8 C7 121.7(3) . . ?
N1 C8 C9 114.4(2) . . ?
C7 C8 C9 123.9(2) . . ?
C34 N23 Cr1 115.00(17) . . ?
C38 N23 Cr1 125.87(18) . . ?
C38 N23 C34 119.1(2) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
N42 C49 C48 113.2(2) . . ?
N42 C49 C50 120.5(2) . . ?
C50 C49 C48 126.3(2) . . ?
C29 N22 Cr1 118.96(16) . . ?
C33 N22 Cr1 119.04(16) . . ?
C33 N22 C29 121.7(2) . . ?
C47 C48 C49 124.8(2) . . ?
N41 C48 C49 114.0(2) . . ?
N41 C48 C47 121.2(2) . . ?
N21 C24 H24 119.0 . . ?
N21 C24 C25 121.9(3) . . ?
C25 C24 H24 119.0 . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C48 C47 H47 120.5 . . ?
C48 C47 C46 119.1(3) . . ?
C46 C47 H47 120.5 . . ?
N1 C4 C5 122.0(3) . . ?
N1 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C64 N61 Cr3 126.56(19) . . ?
C64 N61 C68 119.0(2) . . ?
C68 N61 Cr3 114.35(18) . . ?
N3 C18 H18 119.0 . . ?
N3 C18 C17 122.1(3) . . ?
C17 C18 H18 119.0 . . ?
N43 C58 H58 119.0 . . ?
N43 C58 C57 122.1(3) . . ?
C57 C58 H58 119.0 . . ?
C52 C51 C31 120.1(2) . . ?
C52 C51 C50 120.7(2) . . ?
C50 C51 C31 119.2(2) . . ?
C24 N21 Cr1 126.12(19) . . ?
C24 N21 C28 118.6(2) . . ?
C28 N21 Cr1 115.25(16) . . ?
C48 N41 Cr3 115.05(17) . . ?
C44 N41 Cr3 125.76(18) . . ?
C44 N41 C48 119.2(2) . . ?
N62 C73 C72 119.8(3) . . ?
N62 C73 C74 112.6(2) . . ?
C72 C73 C74 127.5(3) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 C51 118.3(2) . . ?
C53 C52 H52 120.9 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C30 C31 C51 120.4(2) . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 C51 119.4(2) . . ?
N21 C28 C29 114.3(2) . . ?
N21 C28 C27 121.9(2) . . ?
C27 C28 C29 123.8(2) . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.7(3) . . ?
C45 C46 H46 120.1 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.5(3) . . ?
N61 C64 H64 119.0 . . ?
N61 C64 C65 122.0(3) . . ?
C65 C64 H64 119.0 . . ?
N43 C54 C53 114.3(2) . . ?
N43 C54 C55 121.6(2) . . ?
C55 C54 C53 124.1(2) . . ?
N2 C13 C14 113.7(2) . . ?
N2 C13 C12 119.7(3) . . ?
C12 C13 C14 126.5(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(3) . . ?
N42 C53 C52 120.3(2) . . ?
N42 C53 C54 113.0(2) . . ?
C52 C53 C54 126.6(2) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 C46 118.9(3) . . ?
C44 C45 H45 120.5 . . ?
C78 N63 Cr3 125.55(18) . . ?
C78 N63 C74 119.4(2) . . ?
C74 N63 Cr3 114.99(17) . . ?
C49 C50 C51 118.2(2) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 119.0(3) . . ?
C56 C55 H55 120.5 . . ?
C151 O150 C153 114.6(6) . . ?
N3 C14 C15 121.9(3) . . ?
N3 C14 C13 114.4(2) . . ?
C15 C14 C13 123.7(3) . . ?
N0AA C92 C2AA 179.0(4) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C11 C10 H10 120.7 . . ?
C11 C10 C9 118.5(3) . . ?
C9 C10 H10 120.7 . . ?
N22 C29 C28 112.9(2) . . ?
N22 C29 C30 120.4(2) . . ?
C30 C29 C28 126.6(2) . . ?
N41 C44 C45 121.9(3) . . ?
N41 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
N63 C78 H78 119.2 . . ?
N63 C78 C77 121.7(3) . . ?
C77 C78 H78 119.2 . . ?
N2 C9 C8 112.9(2) . . ?
N2 C9 C10 119.9(3) . . ?
C10 C9 C8 127.1(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 C31 118.6(2) . . ?
C29 C30 H30 120.7 . . ?
C68 C67 H67 120.6 . . ?
C68 C67 C66 118.7(3) . . ?
C66 C67 H67 120.6 . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.3(3) . . ?
C57 C56 H56 120.4 . . ?
N129 C130 C131 178.3(9) . . ?
N22 C33 C34 113.0(2) . . ?
N22 C33 C32 120.5(2) . . ?
C32 C33 C34 126.5(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(3) . . ?
N61 C68 C67 121.6(3) . . ?
N61 C68 C69 114.5(2) . . ?
C67 C68 C69 123.9(3) . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C18 C17 H17 120.3 . . ?
C18 C17 C16 119.3(3) . . ?
C16 C17 H17 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C58 C57 C56 119.2(3) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
N132 C133 C134 178.4(9) . . ?
C72 C71 H71 119.7 . . ?
C72 C71 C70 120.6(3) . . ?
C70 C71 H71 119.7 . . ?
H14D C146 H14E 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C145 C146 H14D 109.5 . . ?
C145 C146 H14E 109.5 . . ?
C145 C146 H14F 109.5 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C75 120.0(3) . . ?
N23 C34 C35 121.5(2) . . ?
N23 C34 C33 114.3(2) . . ?
C35 C34 C33 124.2(2) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.5(2) . . ?
C33 C32 H32 120.7 . . ?
C67 C66 H66 120.3 . . ?
C65 C66 C67 119.5(3) . . ?
C65 C66 H66 120.3 . . ?
C73 C72 C71 118.7(3) . . ?
C73 C72 H72 120.7 . . ?
C71 C72 H72 120.7 . . ?
N63 C74 C73 114.7(2) . . ?
N63 C74 C75 121.4(3) . . ?
C75 C74 C73 123.9(3) . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(3) . . ?
C38 C37 H37 120.7 . . ?
C76 C75 H75 120.8 . . ?
C74 C75 C76 118.5(3) . . ?
C74 C75 H75 120.8 . . ?
C92 C2AA H2AA 109.5 . . ?
C92 C2AA H2AB 109.5 . . ?
C92 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C78 C77 H77 120.5 . . ?
C76 C77 C78 119.0(3) . . ?
C76 C77 H77 120.5 . . ?
N23 C38 C37 122.0(2) . . ?
N23 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N144 C145 C146 176.8(7) . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N62 C69 C68 113.6(2) . . ?
N62 C69 C70 119.9(3) . . ?
C70 C69 C68 126.5(3) . . ?
N147 C148 C149 177.1(7) . . ?
N135 C136 C137 176.1(7) . . ?
C71 C70 C69 118.7(3) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
C136 C137 H13G 109.5 . . ?
C136 C137 H13H 109.5 . . ?
C136 C137 H13I 109.5 . . ?
H13G C137 H13H 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C148 C149 H14A 109.5 . . ?
C148 C149 H14B 109.5 . . ?
C148 C149 H14C 109.5 . . ?
H14A C149 H14B 109.5 . . ?
H14A C149 H14C 109.5 . . ?
H14B C149 H14C 109.5 . . ?
H14G C143 H14H 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
C142 C143 H14G 109.5 . . ?
C142 C143 H14H 109.5 . . ?
C142 C143 H14I 109.5 . . ?
N141 C142 C143 176.9(7) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.2(3) . . ?
C66 C65 H65 120.4 . . ?
N138 C139 C140 177.4(7) . . ?
C139 C140 H14J 109.5 . . ?
C139 C140 H14K 109.5 . . ?
C139 C140 H14L 109.5 . . ?
H14J C140 H14K 109.5 . . ?
H14J C140 H14L 109.5 . . ?
H14K C140 H14L 109.5 . . ?
O150 C153 H15D 108.6 . . ?
O150 C153 H15E 108.6 . . ?
C154 C153 O150 114.6(7) . . ?
C154 C153 H15D 108.6 . . ?
C154 C153 H15E 108.6 . . ?
H15D C153 H15E 107.6 . . ?
O150 C151 H15F 108.8 . . ?
O150 C151 H15G 108.8 . . ?
O150 C151 C152 113.6(7) . . ?
H15F C151 H15G 107.7 . . ?
C152 C151 H15F 108.8 . . ?
C152 C151 H15G 108.8 . . ?
C151 C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
C151 C152 H15J 109.5 . . ?
H15H C152 H15I 109.5 . . ?
H15H C152 H15J 109.5 . . ?
H15I C152 H15J 109.5 . . ?
C133 C134 H13D 109.5 . . ?
C133 C134 H13E 109.5 . . ?
C133 C134 H13F 109.5 . . ?
H13D C134 H13E 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 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 N3 C18 C17 -179.5(3) . . . . ?
Cr1 N3 C14 C15 178.9(3) . . . . ?
Cr1 N3 C14 C13 -1.1(3) . . . . ?
Cr1 N2 C13 C14 1.6(3) . . . . ?
Cr1 N2 C13 C12 -176.1(2) . . . . ?
Cr1 N2 C9 C8 -2.1(3) . . . . ?
Cr1 N2 C9 C10 175.5(2) . . . . ?
Cr1 N1 C8 C7 -178.5(2) . . . . ?
Cr1 N1 C8 C9 -0.3(3) . . . . ?
Cr1 N1 C4 C5 176.6(2) . . . . ?
Cr1 N23 C34 C35 177.5(2) . . . . ?
Cr1 N23 C34 C33 -3.8(3) . . . . ?
Cr1 N23 C38 C37 -178.6(2) . . . . ?
Cr1 N22 C29 C28 -3.7(3) . . . . ?
Cr1 N22 C29 C30 173.64(19) . . . . ?
Cr1 N22 C33 C34 7.4(3) . . . . ?
Cr1 N22 C33 C32 -172.64(19) . . . . ?
Cr1 N21 C28 C29 -3.0(3) . . . . ?
Cr1 N21 C28 C27 178.0(2) . . . . ?
Cr3 N42 C49 C48 7.7(3) . . . . ?
Cr3 N42 C49 C50 -171.31(18) . . . . ?
Cr3 N42 C53 C52 171.94(18) . . . . ?
Cr3 N42 C53 C54 -5.3(3) . . . . ?
Cr3 N43 C58 C57 -177.5(2) . . . . ?
Cr3 N43 C54 C53 -4.3(3) . . . . ?
Cr3 N43 C54 C55 176.5(2) . . . . ?
Cr3 N62 C73 C72 178.5(2) . . . . ?
Cr3 N62 C73 C74 1.1(3) . . . . ?
Cr3 N62 C69 C68 0.3(3) . . . . ?
Cr3 N62 C69 C70 -178.4(2) . . . . ?
Cr3 N61 C64 C65 -176.8(3) . . . . ?
Cr3 N61 C68 C67 175.3(3) . . . . ?
Cr3 N61 C68 C69 -3.8(3) . . . . ?
Cr3 N41 C44 C45 -177.1(2) . . . . ?
Cr3 N63 C78 C77 176.3(2) . . . . ?
Cr3 N63 C74 C73 -0.3(3) . . . . ?
Cr3 N63 C74 C75 -178.3(2) . . . . ?
N42 C49 C48 C47 177.1(2) . . . . ?
N42 C49 C48 N41 -2.7(3) . . . . ?
N42 C49 C50 C51 -0.2(4) . . . . ?
N43 C58 C57 C56 0.4(5) . . . . ?
N43 C54 C53 N42 6.1(3) . . . . ?
N43 C54 C53 C52 -170.9(2) . . . . ?
N43 C54 C55 C56 2.0(4) . . . . ?
N3 C18 C17 C16 0.9(6) . . . . ?
N62 C73 C72 C71 0.2(4) . . . . ?
N62 C73 C74 N63 -0.5(3) . . . . ?
N62 C73 C74 C75 177.5(3) . . . . ?
N62 C69 C70 C71 -0.2(5) . . . . ?
N2 C13 C14 N3 -0.3(4) . . . . ?
N2 C13 C14 C15 179.8(3) . . . . ?
N2 C13 C12 C11 0.8(4) . . . . ?
N1 C8 C7 C6 1.7(4) . . . . ?
N1 C8 C9 N2 1.5(3) . . . . ?
N1 C8 C9 C10 -175.9(3) . . . . ?
C8 N1 C4 C5 -0.7(4) . . . . ?
C8 C7 C6 C5 -1.0(5) . . . . ?
C49 N42 C53 C52 0.6(4) . . . . ?
C49 N42 C53 C54 -176.6(2) . . . . ?
C49 C48 C47 C46 -179.7(3) . . . . ?
C49 C48 N41 Cr3 -3.2(3) . . . . ?
C49 C48 N41 C44 178.5(2) . . . . ?
N22 C29 C30 C31 -1.0(4) . . . . ?
N22 C33 C34 N23 -2.0(3) . . . . ?
N22 C33 C34 C35 176.6(3) . . . . ?
N22 C33 C32 C31 -1.0(4) . . . . ?
C48 C49 C50 C51 -179.1(2) . . . . ?
C48 C47 C46 C45 1.4(5) . . . . ?
C48 N41 C44 C45 1.0(4) . . . . ?
C24 N21 C28 C29 178.5(2) . . . . ?
C24 N21 C28 C27 -0.5(4) . . . . ?
C7 C8 C9 N2 179.7(2) . . . . ?
C7 C8 C9 C10 2.3(4) . . . . ?
C47 C48 N41 Cr3 177.0(2) . . . . ?
C47 C48 N41 C44 -1.3(4) . . . . ?
C47 C46 C45 C44 -1.7(5) . . . . ?
C4 N1 C8 C7 -0.9(4) . . . . ?
C4 N1 C8 C9 177.3(2) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
N61 C64 C65 C66 1.8(6) . . . . ?
N61 C68 C69 N62 2.4(4) . . . . ?
N61 C68 C69 C70 -179.0(3) . . . . ?
C18 N3 C14 C15 -1.1(4) . . . . ?
C18 N3 C14 C13 179.0(2) . . . . ?
C18 C17 C16 C15 -1.6(6) . . . . ?
C58 N43 C54 C53 177.5(2) . . . . ?
C58 N43 C54 C55 -1.8(4) . . . . ?
C51 C52 C53 N42 -1.0(4) . . . . ?
C51 C52 C53 C54 175.8(2) . . . . ?
C51 C31 C30 C29 -178.0(2) . . . . ?
C51 C31 C32 C33 178.9(2) . . . . ?
N21 C24 C25 C26 0.3(6) . . . . ?
N21 C28 C29 N22 4.3(3) . . . . ?
N21 C28 C29 C30 -172.8(2) . . . . ?
N21 C28 C27 C26 0.6(5) . . . . ?
N41 C48 C47 C46 0.0(4) . . . . ?
C73 N62 C69 C68 178.4(2) . . . . ?
C73 N62 C69 C70 -0.4(4) . . . . ?
C73 C74 C75 C76 -176.6(3) . . . . ?
C52 C51 C31 C30 -98.3(3) . . . . ?
C52 C51 C31 C32 83.2(3) . . . . ?
C52 C51 C50 C49 -0.2(4) . . . . ?
C31 C51 C52 C53 -177.4(2) . . . . ?
C31 C51 C50 C49 178.1(2) . . . . ?
C28 C29 C30 C31 176.0(2) . . . . ?
C46 C45 C44 N41 0.4(5) . . . . ?
C35 C36 C37 C38 -1.9(5) . . . . ?
C64 N61 C68 C67 -1.9(5) . . . . ?
C64 N61 C68 C69 179.0(3) . . . . ?
C54 N43 C58 C57 0.6(4) . . . . ?
C54 C55 C56 C57 -1.0(5) . . . . ?
C13 N2 C9 C8 -178.0(2) . . . . ?
C13 N2 C9 C10 -0.4(4) . . . . ?
C11 C10 C9 N2 0.3(4) . . . . ?
C11 C10 C9 C8 177.5(3) . . . . ?
C53 N42 C49 C48 179.1(2) . . . . ?
C53 N42 C49 C50 0.0(4) . . . . ?
C53 C54 C55 C56 -177.2(3) . . . . ?
N63 C78 C77 C76 2.1(5) . . . . ?
N63 C74 C75 C76 1.3(5) . . . . ?
C50 C49 C48 C47 -3.9(4) . . . . ?
C50 C49 C48 N41 176.3(2) . . . . ?
C50 C51 C52 C53 0.8(4) . . . . ?
C50 C51 C31 C30 83.4(3) . . . . ?
C50 C51 C31 C32 -95.1(3) . . . . ?
C55 C54 C53 N42 -174.7(3) . . . . ?
C55 C54 C53 C52 8.3(4) . . . . ?
C55 C56 C57 C58 -0.2(5) . . . . ?
C14 N3 C18 C17 0.4(5) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C13 C12 C11 -176.5(3) . . . . ?
C12 C13 C14 N3 177.2(3) . . . . ?
C12 C13 C14 C15 -2.8(5) . . . . ?
C12 C11 C10 C9 0.3(5) . . . . ?
C6 C5 C4 N1 1.4(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C29 N22 C33 C34 -179.4(2) . . . . ?
C29 N22 C33 C32 0.5(4) . . . . ?
C29 C28 C27 C26 -178.3(3) . . . . ?
C78 N63 C74 C73 177.4(2) . . . . ?
C78 N63 C74 C75 -0.6(4) . . . . ?
C9 N2 C13 C14 177.5(2) . . . . ?
C9 N2 C13 C12 -0.1(4) . . . . ?
C9 C8 C7 C6 -176.3(3) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C67 C68 C69 N62 -176.7(3) . . . . ?
C67 C68 C69 C70 2.0(5) . . . . ?
C67 C66 C65 C64 -1.6(7) . . . . ?
C33 N22 C29 C28 -176.9(2) . . . . ?
C33 N22 C29 C30 0.5(4) . . . . ?
C68 N61 C64 C65 0.0(5) . . . . ?
C68 C67 C66 C65 -0.3(6) . . . . ?
C68 C69 C70 C71 -178.8(3) . . . . ?
C27 C28 C29 N22 -176.7(3) . . . . ?
C27 C28 C29 C30 6.1(5) . . . . ?
C27 C26 C25 C24 -0.2(6) . . . . ?
C36 C35 C34 N23 1.2(5) . . . . ?
C36 C35 C34 C33 -177.3(3) . . . . ?
C36 C37 C38 N23 0.9(5) . . . . ?
C25 C24 N21 Cr1 -178.3(3) . . . . ?
C25 C24 N21 C28 0.0(5) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C34 N23 C38 C37 1.1(4) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C34 C33 C32 C31 179.0(2) . . . . ?
C32 C31 C30 C29 0.5(4) . . . . ?
C32 C33 C34 N23 178.0(2) . . . . ?
C32 C33 C34 C35 -3.4(4) . . . . ?
C66 C67 C68 N61 2.0(5) . . . . ?
C66 C67 C68 C69 -179.0(3) . . . . ?
C72 C73 C74 N63 -177.5(3) . . . . ?
C72 C73 C74 C75 0.4(5) . . . . ?
C72 C71 C70 C69 0.8(5) . . . . ?
C74 C73 C72 C71 177.1(3) . . . . ?
C74 N63 C78 C77 -1.1(4) . . . . ?
C75 C76 C77 C78 -1.5(5) . . . . ?
C77 C76 C75 C74 -0.2(5) . . . . ?
C38 N23 C34 C35 -2.2(4) . . . . ?
C38 N23 C34 C33 176.4(2) . . . . ?
C16 C15 C14 N3 0.3(5) . . . . ?
C16 C15 C14 C13 -179.7(3) . . . . ?
C69 N62 C73 C72 0.4(4) . . . . ?
C69 N62 C73 C74 -176.9(2) . . . . ?
C70 C71 C72 C73 -0.8(5) . . . . ?
C153 O150 C151 C152 -175.4(9) . . . . ?
C151 O150 C153 C154 -174.0(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
1 0 0 0.1410 0.9990 -0.0044 0.0023 0.1032 0.0855 -0.0002
-1 0 0 0.0951 -0.9990 0.0044 -0.0023 -0.1032 -0.0855 0.0002
-1 0 -1 0.1715 -0.9978 0.0066 -1.0013 -0.1252 -0.0504 0.0629
1 0 0 0.1460 0.9990 -0.0044 0.0023 0.1032 0.0855 -0.0002
-1 -1 1 0.2918 -1.0017 -0.9982 0.9930 -0.1029 -0.0817 -0.1315
0 -1 -1 0.0165 -0.0001 -0.9982 -1.0026 -0.0435 0.0739 -0.0063
0 1 1 0.0165 0.0001 0.9982 1.0026 0.0435 -0.0739 0.0063
0 1 -1 0.2563 0.0026 1.0026 -0.9953 -0.0003 -0.0037 0.1317
1 2 -1 0.2269 1.0031 1.9985 -0.9893 0.1245 0.0429 0.2004

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1542319'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 Cl3 Cr N5, C3 H7 N O'
_chemical_formula_sum            'C26 H28 Cl3 Cr N6 O'
_chemical_formula_weight         598.89

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'
Cl Cl 0.3639 0.7018 '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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'


loop_
_symmetry_equiv_pos_as_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                   8.32377(13)
_cell_length_b                   17.0177(3)
_cell_length_c                   19.4862(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8929(16)
_cell_angle_gamma                90.00
_cell_volume                     2740.30(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6911
_cell_measurement_theta_min      4.5500
_cell_measurement_theta_max      72.5370

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.1888
_exptl_crystal_size_mid          0.0719
_exptl_crystal_size_min          0.0232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_absorpt_coefficient_mu    6.381
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            12951
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.46
_diffrn_reflns_theta_max         72.56
_reflns_number_total             5297
_reflns_number_gt                4734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  SHELX_ACTA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.6250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5297
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.28691(3) 0.663229(16) 0.670515(15) 0.02050(10) Uani 1 1 d . . .
Cl1 Cl 0.36911(5) 0.66770(3) 0.55965(2) 0.02830(12) Uani 1 1 d . . .
Cl2 Cl 0.52751(5) 0.61022(3) 0.71928(3) 0.03202(12) Uani 1 1 d . . .
Cl3 Cl 0.18221(6) 0.66504(3) 0.77612(2) 0.03230(12) Uani 1 1 d . . .
N1 N 0.07304(17) 0.71110(9) 0.62951(8) 0.0225(3) Uani 1 1 d . . .
N2 N 0.33340(19) 0.78065(9) 0.68076(8) 0.0247(3) Uani 1 1 d . . .
N3 N 0.2451(2) 0.90434(9) 0.67115(8) 0.0254(3) Uani 1 1 d . . .
N4 N 0.15112(18) 0.56452(9) 0.64095(8) 0.0226(3) Uani 1 1 d . . .
N5 N -0.07172(18) 0.51517(9) 0.58142(8) 0.0236(3) Uani 1 1 d . . .
C1 C 0.4603(2) 0.82930(10) 0.70526(10) 0.0249(4) Uani 1 1 d . . .
C2 C 0.6195(2) 0.81194(12) 0.73195(10) 0.0306(4) Uani 1 1 d . . .
H2 H 0.6577 0.7594 0.7363 0.037 Uiso 1 1 calc R . .
C3 C 0.7188(2) 0.87506(13) 0.75167(11) 0.0350(4) Uani 1 1 d . . .
H3 H 0.8279 0.8655 0.7702 0.042 Uiso 1 1 calc R . .
C4 C 0.6635(3) 0.95291(13) 0.74519(11) 0.0350(5) Uani 1 1 d . . .
H4 H 0.7363 0.9944 0.7594 0.042 Uiso 1 1 calc R . .
C5 C 0.5065(3) 0.97092(12) 0.71871(10) 0.0319(4) Uani 1 1 d . . .
H5 H 0.4690 1.0236 0.7143 0.038 Uiso 1 1 calc R . .
C6 C 0.4059(2) 0.90717(11) 0.69880(9) 0.0257(4) Uani 1 1 d . . .
C7 C 0.2074(2) 0.82750(10) 0.66045(9) 0.0234(4) Uani 1 1 d . . .
C8 C 0.0556(2) 0.78961(11) 0.63072(9) 0.0248(4) Uani 1 1 d . . .
C9 C -0.0927(2) 0.82364(12) 0.60668(11) 0.0314(4) Uani 1 1 d . . .
H9 H -0.1055 0.8791 0.6048 0.038 Uiso 1 1 calc R . .
C10 C -0.2212(2) 0.77391(12) 0.58559(11) 0.0340(4) Uani 1 1 d . . .
H10 H -0.3245 0.7959 0.5708 0.041 Uiso 1 1 calc R . .
C11 C -0.2028(2) 0.69295(12) 0.58548(11) 0.0306(4) Uani 1 1 d . . .
H11 H -0.2918 0.6592 0.5718 0.037 Uiso 1 1 calc R . .
C12 C -0.0495(2) 0.66311(10) 0.60613(10) 0.0244(4) Uani 1 1 d . . .
C13 C 0.0043(2) 0.58065(10) 0.60883(9) 0.0225(3) Uani 1 1 d . . .
C14 C 0.0328(2) 0.45280(11) 0.59836(9) 0.0241(4) Uani 1 1 d . . .
C15 C 0.0159(2) 0.37281(11) 0.58323(11) 0.0310(4) Uani 1 1 d . . .
H15 H -0.0786 0.3520 0.5574 0.037 Uiso 1 1 calc R . .
C16 C 0.1454(3) 0.32573(11) 0.60826(12) 0.0362(5) Uani 1 1 d . . .
H16 H 0.1388 0.2707 0.6001 0.043 Uiso 1 1 calc R . .
C17 C 0.2859(2) 0.35660(12) 0.64520(11) 0.0326(4) Uani 1 1 d . . .
H17 H 0.3719 0.3220 0.6611 0.039 Uiso 1 1 calc R . .
C18 C 0.3031(2) 0.43586(11) 0.65930(10) 0.0262(4) Uani 1 1 d . . .
H18 H 0.3991 0.4565 0.6841 0.031 Uiso 1 1 calc R . .
C19 C 0.1722(2) 0.48441(10) 0.63532(9) 0.0221(3) Uani 1 1 d . . .
C20 C 0.1448(3) 0.97492(11) 0.65587(11) 0.0345(4) Uani 1 1 d . . .
H20A H 0.1791 1.0162 0.6904 0.041 Uiso 1 1 calc R . .
H20B H 0.0303 0.9620 0.6597 0.041 Uiso 1 1 calc R . .
C21 C 0.1589(4) 1.00597(18) 0.58452(15) 0.0632(8) Uani 1 1 d . . .
H21A H 0.1133 0.9676 0.5500 0.095 Uiso 1 1 calc R . .
H21B H 0.2731 1.0149 0.5793 0.095 Uiso 1 1 calc R . .
H21C H 0.0993 1.0556 0.5777 0.095 Uiso 1 1 calc R . .
C22 C -0.2296(2) 0.50593(11) 0.53886(9) 0.0262(4) Uani 1 1 d . . .
H22A H -0.2189 0.4672 0.5018 0.031 Uiso 1 1 calc R . .
H22B H -0.2619 0.5568 0.5167 0.031 Uiso 1 1 calc R . .
C23 C -0.3598(2) 0.47881(13) 0.58129(10) 0.0324(4) Uani 1 1 d . . .
H23A H -0.4601 0.4690 0.5507 0.049 Uiso 1 1 calc R . .
H23B H -0.3789 0.5196 0.6149 0.049 Uiso 1 1 calc R . .
H23C H -0.3249 0.4303 0.6058 0.049 Uiso 1 1 calc R . .
O1 O 0.2573(3) 1.00563(12) 0.42319(11) 0.0681(6) Uani 1 1 d . . .
N6 N 0.3273(3) 0.87698(13) 0.42000(12) 0.0521(5) Uani 1 1 d . . .
C24 C 0.2465(4) 0.94072(18) 0.39768(14) 0.0579(7) Uani 1 1 d . . .
H24 H 0.1718 0.9349 0.3572 0.069 Uiso 1 1 calc R . .
C25 C 0.3040(6) 0.8023(2) 0.3841(2) 0.0883(11) Uani 1 1 d . . .
H25A H 0.2078 0.8053 0.3498 0.132 Uiso 1 1 calc R . .
H25B H 0.2893 0.7606 0.4175 0.132 Uiso 1 1 calc R . .
H25C H 0.3991 0.7906 0.3607 0.132 Uiso 1 1 calc R . .
C26 C 0.4480(5) 0.8794(2) 0.4786(2) 0.0969(15) Uani 1 1 d . . .
H26A H 0.4652 0.9340 0.4939 0.145 Uiso 1 1 calc R . .
H26B H 0.5496 0.8578 0.4660 0.145 Uiso 1 1 calc R . .
H26C H 0.4121 0.8482 0.5162 0.145 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
Cr1 N1 2.0322(15) . ?
Cr1 N2 2.0406(15) . ?
Cr1 N4 2.0676(15) . ?
Cr1 Cl2 2.2958(5) . ?
Cr1 Cl3 2.3293(5) . ?
Cr1 Cl1 2.3443(5) . ?
N1 C12 1.343(2) . ?
N1 C8 1.344(2) . ?
N2 C7 1.339(2) . ?
N2 C1 1.381(2) . ?
N3 C7 1.355(2) . ?
N3 C6 1.383(2) . ?
N3 C20 1.472(2) . ?
N4 C13 1.333(2) . ?
N4 C19 1.381(2) . ?
N5 C13 1.359(2) . ?
N5 C14 1.387(2) . ?
N5 C22 1.475(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.401(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.474(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.472(2) . ?
C14 C15 1.396(3) . ?
C14 C19 1.398(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.505(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.513(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O1 C24 1.210(4) . ?
N6 C24 1.322(3) . ?
N6 C26 1.429(4) . ?
N6 C25 1.452(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 N2 78.04(6) . . ?
N1 Cr1 N4 78.01(6) . . ?
N2 Cr1 N4 156.03(6) . . ?
N1 Cr1 Cl2 178.69(5) . . ?
N2 Cr1 Cl2 101.45(5) . . ?
N4 Cr1 Cl2 102.51(4) . . ?
N1 Cr1 Cl3 86.51(5) . . ?
N2 Cr1 Cl3 89.27(5) . . ?
N4 Cr1 Cl3 90.40(4) . . ?
Cl2 Cr1 Cl3 92.28(2) . . ?
N1 Cr1 Cl1 87.90(4) . . ?
N2 Cr1 Cl1 89.17(5) . . ?
N4 Cr1 Cl1 88.84(4) . . ?
Cl2 Cr1 Cl1 93.304(19) . . ?
Cl3 Cr1 Cl1 174.40(2) . . ?
C12 N1 C8 122.08(16) . . ?
C12 N1 Cr1 118.91(12) . . ?
C8 N1 Cr1 118.86(12) . . ?
C7 N2 C1 106.54(15) . . ?
C7 N2 Cr1 114.92(12) . . ?
C1 N2 Cr1 138.51(13) . . ?
C7 N3 C6 106.81(15) . . ?
C7 N3 C20 129.85(17) . . ?
C6 N3 C20 123.31(16) . . ?
C13 N4 C19 106.51(15) . . ?
C13 N4 Cr1 113.78(12) . . ?
C19 N4 Cr1 138.93(12) . . ?
C13 N5 C14 106.55(15) . . ?
C13 N5 C22 130.52(16) . . ?
C14 N5 C22 122.88(15) . . ?
N2 C1 C2 130.86(17) . . ?
N2 C1 C6 108.11(16) . . ?
C2 C1 C6 121.02(17) . . ?
C3 C2 C1 116.65(19) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.91(18) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.13(19) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
N3 C6 C5 130.95(18) . . ?
N3 C6 C1 106.80(16) . . ?
C5 C6 C1 122.25(18) . . ?
N2 C7 N3 111.73(16) . . ?
N2 C7 C8 117.38(16) . . ?
N3 C7 C8 130.89(17) . . ?
N1 C8 C9 120.03(17) . . ?
N1 C8 C7 110.65(15) . . ?
C9 C8 C7 129.32(17) . . ?
C10 C9 C8 117.83(18) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C11 C10 C9 121.70(18) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 117.47(18) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
N1 C12 C11 120.70(17) . . ?
N1 C12 C13 110.62(15) . . ?
C11 C12 C13 128.65(17) . . ?
N4 C13 N5 111.91(16) . . ?
N4 C13 C12 118.09(16) . . ?
N5 C13 C12 129.97(16) . . ?
N5 C14 C15 130.66(18) . . ?
N5 C14 C19 106.64(15) . . ?
C15 C14 C19 122.69(18) . . ?
C16 C15 C14 115.81(18) . . ?
C16 C15 H15 122.1 . . ?
C14 C15 H15 122.1 . . ?
C15 C16 C17 122.08(18) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 121.98(19) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 116.83(17) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
N4 C19 C14 108.37(15) . . ?
N4 C19 C18 131.04(17) . . ?
C14 C19 C18 120.59(16) . . ?
N3 C20 C21 111.6(2) . . ?
N3 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
N3 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 111.94(15) . . ?
N5 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
N5 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 N6 C26 121.3(3) . . ?
C24 N6 C25 121.7(3) . . ?
C26 N6 C25 116.8(3) . . ?
O1 C24 N6 127.2(3) . . ?
O1 C24 H24 116.4 . . ?
N6 C24 H24 116.4 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_compound10
_database_code_depnum_ccdc_archive 'CCDC 1542324'
_audit_update_record             
;
2017-05-30 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H23 N5, 2(C F3 O3 S)'
_chemical_formula_sum            'C25 H23 F6 N5 O6 S2'
_chemical_formula_weight         667.60

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.8830(3)
_cell_length_b                   20.6312(4)
_cell_length_c                   17.6293(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.672(2)
_cell_angle_gamma                90
_cell_volume                     5562.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8827
_cell_measurement_theta_min      3.5750
_cell_measurement_theta_max      72.6980

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2435
_exptl_crystal_size_mid          0.1255
_exptl_crystal_size_min          0.0956
_exptl_absorpt_coefficient_mu    2.572
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            15572
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.372
_diffrn_reflns_theta_max         72.557
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5372
_reflns_number_gt                4654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  SHELX_ACTA
_refine_special_details          
;
Disorder:
Two non coordinated CF3SO3 counter anion were disordered near and around 
a two-fold axis (each counting for one half).
One was modeled by refining it on 2 parts with refined occupancies
around 0.25:0.25 and with constrains ADPs to be equal.
The other was modeled by introducing 3 rigid-bodies with occupancies fixed 
to 1/6 and with constrained ADPS (EADP).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1013P)²+19.8354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5372
_refine_ls_number_parameters     465
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2015
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.82354(17) 0.52596(13) 0.74631(16) 0.0365(6) Uani 1 1 d . . . . .
H1 H 0.8248 0.5670 0.7330 0.044 Uiso 1 1 calc R U . . .
N2 N 0.77378(18) 0.42988(14) 0.76289(17) 0.0398(6) Uani 1 1 d . . . . .
N3 N 0.66497(16) 0.58020(13) 0.68373(15) 0.0329(6) Uani 1 1 d . . . . .
N4 N 0.67869(16) 0.70651(13) 0.64868(15) 0.0325(6) Uani 1 1 d . . . . .
H4 H 0.7284 0.6866 0.6701 0.039 Uiso 1 1 calc R U . . .
N5 N 0.53970(18) 0.72351(14) 0.59926(17) 0.0398(6) Uani 1 1 d . . . . .
C1 C 0.8957(2) 0.48933(16) 0.78347(19) 0.0375(7) Uani 1 1 d . . . . .
C2 C 0.9837(2) 0.50524(19) 0.8099(2) 0.0457(8) Uani 1 1 d . . . . .
H2 H 1.0047 0.5475 0.8039 0.055 Uiso 1 1 calc R U . . .
C3 C 1.0390(2) 0.4557(2) 0.8454(2) 0.0539(10) Uani 1 1 d . . . . .
H3 H 1.0998 0.4641 0.8647 0.065 Uiso 1 1 calc R U . . .
C4 C 1.0075(3) 0.3935(2) 0.8538(3) 0.0571(10) Uani 1 1 d . . . . .
H4A H 1.0481 0.3607 0.8775 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9206(3) 0.3782(2) 0.8291(2) 0.0537(9) Uani 1 1 d . . . . .
H5 H 0.8997 0.3361 0.8361 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8645(2) 0.42793(17) 0.7932(2) 0.0414(8) Uani 1 1 d . . . . .
C7 C 0.7517(2) 0.48951(16) 0.73372(18) 0.0358(7) Uani 1 1 d . . . . .
C8 C 0.6652(2) 0.51570(16) 0.69204(19) 0.0353(7) Uani 1 1 d . . . . .
C9 C 0.5923(2) 0.47748(18) 0.6604(2) 0.0468(8) Uani 1 1 d . . . . .
H9 H 0.5951 0.4316 0.6656 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5160(2) 0.50774(19) 0.6215(3) 0.0573(11) Uani 1 1 d . . . . .
H10 H 0.4645 0.4829 0.6005 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5139(2) 0.57431(18) 0.6127(2) 0.0478(9) Uani 1 1 d . . . . .
H11 H 0.4615 0.5959 0.5860 0.057 Uiso 1 1 calc R U . . .
C12 C 0.59050(19) 0.60873(16) 0.64369(18) 0.0335(7) Uani 1 1 d . . . . .
C13 C 0.60031(19) 0.67880(15) 0.63149(18) 0.0320(6) Uani 1 1 d . . . . .
C14 C 0.5820(2) 0.78224(16) 0.59699(19) 0.0358(7) Uani 1 1 d . . . . .
C15 C 0.5498(2) 0.84312(18) 0.5681(2) 0.0472(8) Uani 1 1 d . . . . .
H15 H 0.4890 0.8510 0.5472 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6109(3) 0.89085(18) 0.5715(2) 0.0481(9) Uani 1 1 d . . . . .
H16 H 0.5919 0.9328 0.5520 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7004(2) 0.87957(18) 0.6031(2) 0.0469(8) Uani 1 1 d . . . . .
H17 H 0.7404 0.9140 0.6042 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7324(2) 0.81989(17) 0.6327(2) 0.0426(8) Uani 1 1 d . . . . .
H18 H 0.7930 0.8125 0.6550 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6705(2) 0.77108(16) 0.62793(18) 0.0330(7) Uani 1 1 d . . . . .
C20 C 0.7169(3) 0.37429(19) 0.7673(2) 0.0502(9) Uani 1 1 d . . . . .
H20A H 0.6585 0.3905 0.7681 0.060 Uiso 1 1 calc R U . . .
H20B H 0.7418 0.3506 0.8172 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7069(3) 0.3283(2) 0.6994(3) 0.0592(11) Uani 1 1 d . . . . .
H21A H 0.6840 0.3517 0.6498 0.089 Uiso 1 1 calc R U . . .
H21B H 0.6662 0.2936 0.7035 0.089 Uiso 1 1 calc R U . . .
H21C H 0.7640 0.3095 0.7007 0.089 Uiso 1 1 calc R U . . .
C22 C 0.4428(3) 0.7169(2) 0.5641(3) 0.0634(12) Uani 1 1 d . . . . .
H22A H 0.4210 0.7538 0.5283 0.076 Uiso 1 1 calc R U . . .
H22B H 0.4302 0.6764 0.5330 0.076 Uiso 1 1 calc R U . . .
C23 C 0.3995(4) 0.7157(3) 0.6252(3) 0.0819(15) Uani 1 1 d . . . . .
H23A H 0.3362 0.7120 0.6018 0.123 Uiso 1 1 calc R U . . .
H23B H 0.4122 0.7558 0.6560 0.123 Uiso 1 1 calc R U . . .
H23C H 0.4201 0.6784 0.6597 0.123 Uiso 1 1 calc R U . . .
S1 S 0.92783(5) 0.68786(4) 0.69833(4) 0.0321(2) Uani 1 1 d . . . . .
F1 F 0.99373(16) 0.73563(11) 0.59023(14) 0.0581(6) Uani 1 1 d . . . . .
F2 F 0.85538(17) 0.72087(14) 0.55204(13) 0.0693(7) Uani 1 1 d . . . . .
F3 F 0.94299(19) 0.63986(12) 0.56447(15) 0.0678(7) Uani 1 1 d . . . . .
O1 O 0.92358(16) 0.75366(12) 0.72287(14) 0.0415(5) Uani 1 1 d . . . . .
O2 O 1.00647(15) 0.65306(12) 0.73387(15) 0.0463(6) Uani 1 1 d . . . . .
O3 O 0.84831(14) 0.65111(11) 0.69278(15) 0.0418(6) Uani 1 1 d . . . . .
C24 C 0.9295(2) 0.69628(17) 0.5958(2) 0.0422(8) Uani 1 1 d . . . . .
S2A S 0.7532(14) 0.4356(8) 0.5167(16) 0.033(5) Uani 0.254(15) 1 d . . P A 1
O5A O 0.6712(8) 0.4218(9) 0.5157(8) 0.099(5) Uani 0.51(3) 1 d . . P A 1
F4A F 0.696(2) 0.530(2) 0.4180(15) 0.102(12) Uani 0.254(15) 1 d . . P A 1
F5A F 0.6752(6) 0.5451(5) 0.5092(7) 0.086(3) Uani 0.51(3) 1 d . . P A 1
O4A O 0.685(2) 0.4361(18) 0.410(2) 0.087(12) Uani 0.254(15) 1 d . . P A 1
S2B S 0.762(2) 0.4422(11) 0.522(4) 0.061(8) Uani 0.246(15) 1 d . . P A 2
F4B F 0.699(2) 0.5388(18) 0.4272(18) 0.098(12) Uani 0.246(15) 1 d . . P A 2
F5B F 0.719(2) 0.5593(7) 0.5424(14) 0.130(10) Uani 0.49(3) 1 d . . P A 2
O4B O 0.693(2) 0.4386(14) 0.3991(14) 0.038(6) Uani 0.246(15) 1 d . . P A 2
O5B O 0.703(2) 0.4113(8) 0.5366(16) 0.149(9) Uani 0.49(3) 1 d . . P A 2
C25 C 0.7500 0.5240(3) 0.5000 0.0583(15) Uani 1 2 d S T P . .
O7 O 0.6946(8) 0.4574(4) 1.0704(5) 0.091(2) Uani 0.1666 1 d DG . P B -2
S2 S 0.7152(4) 0.4313(3) 0.9936(3) 0.0492(11) Uani 0.1666 1 d DG . P B -2
O6 O 0.7723(6) 0.4802(4) 0.9598(6) 0.091(2) Uani 0.1666 1 d DG . P B -2
O8 O 0.6373(5) 0.4201(5) 0.9278(5) 0.091(2) Uani 0.1666 1 d G . P B -2
C1A C 0.7724(4) 0.3596(3) 1.0184(4) 0.0591(11) Uani 0.1666 1 d G . P B -2
F4 F 0.8529(5) 0.3738(5) 1.0766(6) 0.0664(12) Uani 0.1666 1 d G . P B -2
F5 F 0.8204(7) 0.3380(5) 0.9645(7) 0.0664(12) Uani 0.1666 1 d G . P B -2
F6 F 0.7403(6) 0.3200(3) 1.0502(6) 0.0664(12) Uani 0.1666 1 d G . P B -2
S3 S 0.7679(4) 0.3589(3) 1.0172(4) 0.0591(11) Uani 0.1666 1 d G . P C -3
F7 F 0.7693(8) 0.4727(5) 0.9538(9) 0.091(2) Uani 0.1666 1 d G . P C -3
F8 F 0.6776(8) 0.4637(4) 1.0227(8) 0.091(2) Uani 0.1666 1 d G . P C -3
F9 F 0.6501(7) 0.4208(6) 0.9077(6) 0.091(2) Uani 0.1666 1 d G . P C -3
O4 O 0.8381(5) 0.3829(5) 1.0798(5) 0.0664(12) Uani 0.1666 1 d G . P C -3
O5 O 0.7912(7) 0.3277(5) 0.9531(5) 0.0664(12) Uani 0.1666 1 d G . P C -3
O9 O 0.7008(6) 0.3251(4) 1.0439(7) 0.0664(12) Uani 0.1666 1 d G . P C -3
C1B C 0.7130(6) 0.4327(3) 0.9734(6) 0.0492(11) Uani 0.1666 1 d G . P C -3
C1C C 0.7156(4) 0.4269(5) 1.0006(7) 0.0492(11) Uani 0.1666 1 d G . P D -4
F10 F 0.8737(4) 0.4405(4) 0.9867(6) 0.0664(12) Uani 0.1666 1 d G . P D -4
F11 F 0.8199(7) 0.3457(4) 0.9572(6) 0.0664(12) Uani 0.1666 1 d G . P D -4
F12 F 0.8652(6) 0.3750(5) 1.0781(4) 0.0664(12) Uani 0.1666 1 d G . P D -4
O10 O 0.6879(5) 0.4522(7) 0.9223(8) 0.091(2) Uani 0.1666 1 d G . P D -4
O11 O 0.7312(9) 0.4730(6) 1.0637(9) 0.091(2) Uani 0.1666 1 d G . P D -4
O12 O 0.6673(5) 0.3698(6) 1.0129(9) 0.091(2) Uani 0.1666 1 d G . P D -4
S4 S 0.8239(4) 0.3949(3) 1.0058(3) 0.0591(11) Uani 0.1666 1 d G . P D -4


_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
N1 C7 1.334(4) . ?
N1 C1 1.382(4) . ?
N1 H1 0.8800 . ?
N2 C7 1.343(4) . ?
N2 C6 1.395(4) . ?
N2 C20 1.475(4) . ?
N3 C8 1.339(4) . ?
N3 C12 1.339(4) . ?
N4 C13 1.328(4) . ?
N4 C19 1.378(4) . ?
N4 H4 0.8800 . ?
N5 C13 1.344(4) . ?
N5 C14 1.391(4) . ?
N5 C22 1.502(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.388(5) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.474(4) . ?
C8 C9 1.388(5) . ?
C9 C10 1.371(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.476(4) . ?
C14 C19 1.383(4) . ?
C14 C15 1.399(5) . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C20 C21 1.502(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.426(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
S1 O2 1.430(2) . ?
S1 O1 1.432(2) . ?
S1 O3 1.454(2) . ?
S1 C24 1.823(4) . ?
F1 C24 1.328(4) . ?
F2 C24 1.322(4) . ?
F3 C24 1.330(4) . ?
S2A S2A 0.57(5) 2_656 ?
S2A O5A 1.33(2) . ?
S2A O4A 1.40(5) 2_656 ?
S2A O5A 1.490(18) 2_656 ?
S2A C25 1.847(18) . ?
S2A O4A 1.90(4) . ?
O5A S2A 1.490(18) 2_656 ?
F4A C25 1.47(3) . ?
F4A F5A 1.76(3) . ?
F5A C25 1.315(10) . ?
O4A S2A 1.40(5) 2_656 ?
S2B S2B 0.77(12) 2_656 ?
S2B O5B 1.23(4) . ?
S2B O4B 1.38(7) 2_656 ?
S2B O5B 1.45(5) 2_656 ?
S2B C25 1.73(3) . ?
S2B O4B 2.15(6) . ?
F4B F5B 1.33(5) 2_656 ?
F4B C25 1.35(2) . ?
F5B C25 1.237(10) . ?
F5B F4B 1.33(5) 2_656 ?
O4B S2B 1.38(7) 2_656 ?
O5B S2B 1.45(5) 2_656 ?
C25 F5B 1.237(10) 2_656 ?
C25 F5A 1.315(10) 2_656 ?
C25 F4B 1.35(2) 2_656 ?
C25 F4A 1.47(3) 2_656 ?
C25 S2B 1.73(3) 2_656 ?
C25 S2A 1.847(18) 2_656 ?
O7 S2 1.5713 . ?
S2 O8 1.4683 . ?
S2 O6 1.5774 . ?
S2 C1A 1.7287 . ?
C1A F6 1.1805 . ?
C1A F4 1.4357 . ?
C1A F5 1.4410 . ?
S3 O4 1.4294 . ?
S3 O5 1.4327 . ?
S3 O9 1.4540 . ?
S3 C1B 1.8204 . ?
F7 C1B 1.3299 . ?
F8 C1B 1.3201 . ?
F9 C1B 1.3312 . ?
C1C O10 1.4299 . ?
C1C O11 1.4342 . ?
C1C O12 1.4526 . ?
C1C S4 1.8204 . ?
F10 S4 1.3298 . ?
F11 S4 1.3193 . ?
F12 S4 1.3315 . ?

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
C7 N1 C1 109.5(3) . . ?
C7 N1 H1 125.3 . . ?
C1 N1 H1 125.3 . . ?
C7 N2 C6 108.0(3) . . ?
C7 N2 C20 129.2(3) . . ?
C6 N2 C20 122.7(3) . . ?
C8 N3 C12 118.1(3) . . ?
C13 N4 C19 109.9(3) . . ?
C13 N4 H4 125.1 . . ?
C19 N4 H4 125.1 . . ?
C13 N5 C14 108.3(3) . . ?
C13 N5 C22 130.5(3) . . ?
C14 N5 C22 121.1(3) . . ?
N1 C1 C2 131.4(3) . . ?
N1 C1 C6 106.2(3) . . ?
C2 C1 C6 122.4(3) . . ?
C3 C2 C1 115.8(4) . . ?
C3 C2 H2 122.1 . . ?
C1 C2 H2 122.1 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 H4A 118.8 . . ?
C3 C4 H4A 118.8 . . ?
C4 C5 C6 116.2(4) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
C1 C6 C5 121.4(3) . . ?
C1 C6 N2 107.0(3) . . ?
C5 C6 N2 131.5(3) . . ?
N1 C7 N2 109.3(3) . . ?
N1 C7 C8 121.1(3) . . ?
N2 C7 C8 129.7(3) . . ?
N3 C8 C9 122.9(3) . . ?
N3 C8 C7 113.2(3) . . ?
C9 C8 C7 123.8(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N3 C12 C11 122.6(3) . . ?
N3 C12 C13 113.2(3) . . ?
C11 C12 C13 124.0(3) . . ?
N4 C13 N5 108.7(3) . . ?
N4 C13 C12 121.2(3) . . ?
N5 C13 C12 130.0(3) . . ?
C19 C14 N5 106.9(3) . . ?
C19 C14 C15 121.7(3) . . ?
N5 C14 C15 131.3(3) . . ?
C16 C15 C14 116.3(3) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 116.2(3) . . ?
C17 C18 H18 121.9 . . ?
C19 C18 H18 121.9 . . ?
N4 C19 C14 106.2(3) . . ?
N4 C19 C18 131.9(3) . . ?
C14 C19 C18 121.9(3) . . ?
N2 C20 C21 112.5(3) . . ?
N2 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
N2 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N5 109.9(4) . . ?
C23 C22 H22A 109.7 . . ?
N5 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
N5 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 S1 O1 116.77(15) . . ?
O2 S1 O3 114.07(15) . . ?
O1 S1 O3 113.82(15) . . ?
O2 S1 C24 103.73(16) . . ?
O1 S1 C24 102.93(15) . . ?
O3 S1 C24 103.18(16) . . ?
F2 C24 F1 107.7(3) . . ?
F2 C24 F3 108.2(3) . . ?
F1 C24 F3 106.9(3) . . ?
F2 C24 S1 111.4(2) . . ?
F1 C24 S1 110.4(2) . . ?
F3 C24 S1 112.0(3) . . ?
S2A S2A O5A 95(4) 2_656 . ?
S2A S2A O4A 147(4) 2_656 2_656 ?
O5A S2A O4A 117(2) . 2_656 ?
S2A S2A O5A 63(3) 2_656 2_656 ?
O5A S2A O5A 147(2) . 2_656 ?
O4A S2A O5A 85(2) 2_656 2_656 ?
S2A S2A C25 81.1(8) 2_656 . ?
O5A S2A C25 102.9(13) . . ?
O4A S2A C25 97.0(19) 2_656 . ?
O5A S2A C25 96.7(10) 2_656 . ?
S2A S2A O4A 24(4) 2_656 . ?
O5A S2A O4A 71.9(18) . . ?
O4A S2A O4A 170.5(10) 2_656 . ?
O5A S2A O4A 85.9(18) 2_656 . ?
C25 S2A O4A 81.5(15) . . ?
S2A O5A S2A 22(2) . 2_656 ?
C25 F4A F5A 47.1(8) . . ?
C25 F5A F4A 55.2(12) . . ?
S2A O4A S2A 9.4(10) 2_656 . ?
S2B S2B O5B 90(5) 2_656 . ?
S2B S2B O4B 177(2) 2_656 2_656 ?
O5B S2B O4B 89(4) . 2_656 ?
S2B S2B O5B 58(5) 2_656 2_656 ?
O5B S2B O5B 113(3) . 2_656 ?
O4B S2B O5B 120(3) 2_656 2_656 ?
S2B S2B C25 77.1(19) 2_656 . ?
O5B S2B C25 121(2) . . ?
O4B S2B C25 106(2) 2_656 . ?
O5B S2B C25 108(3) 2_656 . ?
S2B S2B O4B 2.0(13) 2_656 . ?
O5B S2B O4B 89(3) . . ?
O4B S2B O4B 175(2) 2_656 . ?
O5B S2B O4B 57(3) 2_656 . ?
C25 S2B O4B 79(2) . . ?
F5B F4B C25 54.9(15) 2_656 . ?
C25 F5B F4B 63.5(13) . 2_656 ?
S2B O4B S2B 1.1(8) 2_656 . ?
S2B O5B S2B 32(5) . 2_656 ?
F5B C25 F5B 107.8(15) 2_656 . ?
F5A C25 F5A 141.4(11) 2_656 . ?
F5B C25 F4B 102(2) 2_656 2_656 ?
F5B C25 F4B 62(2) . 2_656 ?
F5B C25 F4B 62(2) 2_656 . ?
F5B C25 F4B 102(2) . . ?
F4B C25 F4B 154(4) 2_656 . ?
F5A C25 F4A 99.1(17) 2_656 . ?
F5A C25 F4A 77.8(14) . . ?
F5A C25 F4A 77.8(14) 2_656 2_656 ?
F5A C25 F4A 99.1(17) . 2_656 ?
F4A C25 F4A 171(4) . 2_656 ?
F5B C25 S2B 132.2(18) 2_656 . ?
F5B C25 S2B 118.5(18) . . ?
F4B C25 S2B 90(3) 2_656 . ?
F4B C25 S2B 116(3) . . ?
F5B C25 S2B 118.5(18) 2_656 2_656 ?
F5B C25 S2B 132.2(18) . 2_656 ?
F4B C25 S2B 116(3) 2_656 2_656 ?
F4B C25 S2B 90(3) . 2_656 ?
S2B C25 S2B 26(4) . 2_656 ?
F5A C25 S2A 111.1(7) 2_656 . ?
F5A C25 S2A 107.1(7) . . ?
F4A C25 S2A 103(2) . . ?
F4A C25 S2A 87(2) 2_656 . ?
F5A C25 S2A 107.1(7) 2_656 2_656 ?
F5A C25 S2A 111.1(7) . 2_656 ?
F4A C25 S2A 87(2) . 2_656 ?
F4A C25 S2A 103(2) 2_656 2_656 ?
S2A C25 S2A 17.8(16) . 2_656 ?
O8 S2 O7 114.1 . . ?
O8 S2 O6 104.5 . . ?
O7 S2 O6 112.4 . . ?
O8 S2 C1A 109.8 . . ?
O7 S2 C1A 107.0 . . ?
O6 S2 C1A 109.0 . . ?
F6 C1A F4 102.6 . . ?
F6 C1A F5 118.1 . . ?
F4 C1A F5 90.4 . . ?
F6 C1A S2 116.6 . . ?
F4 C1A S2 108.2 . . ?
F5 C1A S2 115.7 . . ?
O4 S3 O5 116.8 . . ?
O4 S3 O9 113.8 . . ?
O5 S3 O9 114.1 . . ?
O4 S3 C1B 102.8 . . ?
O5 S3 C1B 103.7 . . ?
O9 S3 C1B 103.3 . . ?
F8 C1B F7 107.8 . . ?
F8 C1B F9 108.0 . . ?
F7 C1B F9 106.8 . . ?
F8 C1B S3 111.5 . . ?
F7 C1B S3 110.5 . . ?
F9 C1B S3 112.0 . . ?
O10 C1C O11 116.7 . . ?
O10 C1C O12 113.9 . . ?
O11 C1C O12 114.1 . . ?
O10 C1C S4 102.8 . . ?
O11 C1C S4 103.8 . . ?
O12 C1C S4 103.3 . . ?
F11 S4 F10 107.9 . . ?
F11 S4 F12 108.0 . . ?
F10 S4 F12 106.8 . . ?
F11 S4 C1C 111.5 . . ?
F10 S4 C1C 110.5 . . ?
F12 S4 C1C 112.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O3 0.88 1.95 2.813(4) 166.8 .
N4 H4 O3 0.88 1.98 2.835(3) 164.4 .

_refine_diff_density_max         1.465
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1542317'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C46 H42 Cr N10), 6(F6 P), 11(C2 H3 N)'
_chemical_formula_sum            'C114 H117 Cr2 F36 N31 P6'
_chemical_formula_weight         2895.21
_chemical_absolute_configuration ad

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   ' P n'
_symmetry_space_group_name_Hall  ' P -2yac'

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

_cell_length_a                   11.8436(2)
_cell_length_b                   24.1564(5)
_cell_length_c                   24.5555(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9231(19)
_cell_angle_gamma                90.00
_cell_volume                     6920.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9616
_cell_measurement_theta_min      4.0430
_cell_measurement_theta_max      72.2140

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2299
_exptl_crystal_size_mid          0.2157
_exptl_crystal_size_min          0.0999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            26563
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         66.60
_reflns_number_total             15196
_reflns_number_gt                12103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  SHELX_ACTA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1291P)²+2.0707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_number_reflns         15196
_refine_ls_number_parameters     1742
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1914
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1B Cr 0.14841(7) 0.33568(3) 0.65949(4) 0.03087(19) Uani 1 1 d . . .
N9B N 0.2603(4) 0.2714(2) 0.6758(2) 0.0392(10) Uani 1 1 d . . .
N10B N 0.3776(4) 0.2215(2) 0.7390(2) 0.0429(11) Uani 1 1 d . . .
N2B N 0.0131(4) 0.28189(19) 0.6436(2) 0.0368(10) Uani 1 1 d . . .
N7B N 0.0504(4) 0.40010(18) 0.67734(19) 0.0320(9) Uani 1 1 d . . .
N6B N 0.1879(4) 0.33849(19) 0.7426(2) 0.0337(10) Uani 1 1 d . . .
N4B N 0.2721(4) 0.3877(2) 0.64134(19) 0.0361(10) Uani 1 1 d . . .
N1B N 0.1179(4) 0.33394(19) 0.5764(2) 0.0337(10) Uani 1 1 d . . .
N3B N -0.0983(6) 0.2302(2) 0.5824(2) 0.0558(15) Uani 1 1 d . . .
N5B N 0.3435(4) 0.4355(2) 0.5772(2) 0.0406(11) Uani 1 1 d . . .
N8B N -0.0001(4) 0.4581(2) 0.7404(2) 0.0398(10) Uani 1 1 d . . .
C44B C 0.5523(7) 0.2376(4) 0.8070(4) 0.082(3) Uani 1 1 d . . .
H44A H 0.6003 0.2342 0.7784 0.123 Uiso 1 1 calc R . .
H44B H 0.5956 0.2252 0.8425 0.123 Uiso 1 1 calc R . .
H44C H 0.5299 0.2764 0.8100 0.123 Uiso 1 1 calc R . .
C5B C -0.2008(7) 0.1796(3) 0.6495(3) 0.0608(18) Uani 1 1 d . . .
H5B H -0.2484 0.1572 0.6232 0.073 Uiso 1 1 calc R . .
C4B C -0.2050(7) 0.1768(4) 0.7053(4) 0.068(2) Uani 1 1 d . . .
H4B H -0.2579 0.1523 0.7178 0.082 Uiso 1 1 calc R . .
C14B C 0.4048(5) 0.4507(3) 0.6277(3) 0.0445(13) Uani 1 1 d . . .
C3B C -0.1336(7) 0.2091(4) 0.7437(3) 0.066(2) Uani 1 1 d . . .
H3B H -0.1378 0.2051 0.7818 0.079 Uiso 1 1 calc R . .
C22B C -0.1433(10) 0.1997(4) 0.5315(4) 0.089(3) Uani 1 1 d . . .
H22A H -0.1552 0.2255 0.4997 0.107 Uiso 1 1 calc R . .
H22B H -0.2183 0.1830 0.5347 0.107 Uiso 1 1 calc R . .
C21B C 0.2598(9) 0.5044(4) 0.5060(4) 0.078(2) Uani 1 1 d . . .
H21A H 0.2696 0.5207 0.4706 0.116 Uiso 1 1 calc R . .
H21B H 0.2644 0.5335 0.5340 0.116 Uiso 1 1 calc R . .
H21C H 0.1848 0.4862 0.5019 0.116 Uiso 1 1 calc R . .
C38B C 0.4404(6) 0.1529(3) 0.6726(3) 0.0548(16) Uani 1 1 d . . .
H38B H 0.4902 0.1319 0.6992 0.066 Uiso 1 1 calc R . .
C20B C 0.3552(6) 0.4613(3) 0.5240(3) 0.0515(16) Uani 1 1 d . . .
H20A H 0.3514 0.4323 0.4952 0.062 Uiso 1 1 calc R . .
H20B H 0.4309 0.4796 0.5275 0.062 Uiso 1 1 calc R . .
C39B C 0.4224(9) 0.1397(4) 0.6171(4) 0.075(2) Uani 1 1 d . . .
H39B H 0.4613 0.1087 0.6054 0.090 Uiso 1 1 calc R . .
C43B C 0.4466(6) 0.2025(3) 0.7917(3) 0.0587(18) Uani 1 1 d . . .
H43A H 0.4692 0.1634 0.7880 0.070 Uiso 1 1 calc R . .
H43B H 0.3998 0.2046 0.8214 0.070 Uiso 1 1 calc R . .
C41B C 0.2918(7) 0.2163(3) 0.5917(3) 0.0539(16) Uani 1 1 d . . .
H41B H 0.2436 0.2377 0.5647 0.065 Uiso 1 1 calc R . .
C13B C 0.2643(5) 0.3978(2) 0.5869(2) 0.0337(11) Uani 1 1 d . . .
C26B C -0.1427(7) 0.4896(3) 0.5797(3) 0.0626(19) Uani 1 1 d . . .
H26B H -0.1717 0.4961 0.5417 0.075 Uiso 1 1 calc R . .
C23B C -0.0571(13) 0.1525(5) 0.5208(6) 0.119(5) Uani 1 1 d . . .
H23A H -0.0920 0.1301 0.4890 0.179 Uiso 1 1 calc R . .
H23B H -0.0399 0.1288 0.5536 0.179 Uiso 1 1 calc R . .
H23C H 0.0139 0.1692 0.5132 0.179 Uiso 1 1 calc R . .
C9B C 0.0210(7) 0.2945(3) 0.4931(3) 0.0588(18) Uani 1 1 d . . .
H9B H -0.0338 0.2695 0.4740 0.071 Uiso 1 1 calc R . .
C17B C 0.4947(8) 0.4639(4) 0.7370(3) 0.074(2) Uani 1 1 d . . .
H17B H 0.5280 0.4690 0.7748 0.088 Uiso 1 1 calc R . .
C37B C 0.3813(6) 0.1987(3) 0.6872(3) 0.0452(13) Uani 1 1 d . . .
C46B C 0.0824(9) 0.5299(4) 0.8067(4) 0.083(3) Uani 1 1 d . . .
H46A H 0.0725 0.5583 0.7778 0.125 Uiso 1 1 calc R . .
H46B H 0.1581 0.5128 0.8091 0.125 Uiso 1 1 calc R . .
H46C H 0.0759 0.5469 0.8422 0.125 Uiso 1 1 calc R . .
C31B C 0.1412(5) 0.3791(2) 0.7695(2) 0.0386(12) Uani 1 1 d . . .
C30B C 0.0630(5) 0.4129(2) 0.7308(2) 0.0363(12) Uani 1 1 d . . .
C19B C 0.3596(5) 0.4219(3) 0.6675(3) 0.0428(13) Uani 1 1 d . . .
C7B C -0.0181(6) 0.2694(2) 0.5904(3) 0.0425(13) Uani 1 1 d . . .
C15B C 0.4962(7) 0.4881(3) 0.6412(3) 0.064(2) Uani 1 1 d . . .
H15B H 0.5259 0.5086 0.6138 0.077 Uiso 1 1 calc R . .
C18B C 0.4041(6) 0.4282(3) 0.7237(3) 0.0564(17) Uani 1 1 d . . .
H18B H 0.3730 0.4088 0.7513 0.068 Uiso 1 1 calc R . .
C40B C 0.3492(8) 0.1704(3) 0.5776(3) 0.071(2) Uani 1 1 d . . .
H40B H 0.3387 0.1592 0.5399 0.085 Uiso 1 1 calc R . .
C12B C 0.1805(5) 0.3664(2) 0.5484(2) 0.0361(12) Uani 1 1 d . . .
C36B C 0.3031(5) 0.2642(2) 0.7292(3) 0.0388(12) Uani 1 1 d . . .
C27B C -0.1753(7) 0.5252(3) 0.6198(3) 0.0591(18) Uani 1 1 d . . .
H27B H -0.2280 0.5543 0.6083 0.071 Uiso 1 1 calc R . .
C35B C 0.2656(5) 0.3031(2) 0.7689(2) 0.0375(12) Uani 1 1 d . . .
C33B C 0.2515(6) 0.3471(3) 0.8542(3) 0.0526(16) Uani 1 1 d . . .
H33B H 0.2725 0.3495 0.8933 0.063 Uiso 1 1 calc R . .
C45B C -0.0092(6) 0.4861(3) 0.7926(3) 0.0529(16) Uani 1 1 d . . .
H45A H -0.0016 0.4585 0.8228 0.063 Uiso 1 1 calc R . .
H45B H -0.0857 0.5035 0.7895 0.063 Uiso 1 1 calc R . .
C16B C 0.5395(7) 0.4931(4) 0.6960(4) 0.077(3) Uani 1 1 d . . .
H16B H 0.6025 0.5173 0.7071 0.092 Uiso 1 1 calc R . .
C24B C -0.0253(5) 0.4389(2) 0.6499(2) 0.0384(12) Uani 1 1 d . . .
C6B C -0.1235(6) 0.2168(2) 0.6342(3) 0.0468(14) Uani 1 1 d . . .
C28B C -0.1330(6) 0.5189(3) 0.6750(3) 0.0537(16) Uani 1 1 d . . .
H28B H -0.1532 0.5434 0.7020 0.064 Uiso 1 1 calc R . .
C11B C 0.1654(6) 0.3642(3) 0.4911(3) 0.0473(15) Uani 1 1 d . . .
H11B H 0.2085 0.3873 0.4711 0.057 Uiso 1 1 calc R . .
C34B C 0.2994(6) 0.3064(3) 0.8262(3) 0.0519(16) Uani 1 1 d . . .
H34B H 0.3539 0.2813 0.8453 0.062 Uiso 1 1 calc R . .
C2B C -0.0574(6) 0.2465(3) 0.7288(3) 0.0500(15) Uani 1 1 d . . .
H2B H -0.0103 0.2690 0.7552 0.060 Uiso 1 1 calc R . .
C8B C 0.0373(6) 0.2989(3) 0.5501(3) 0.0441(14) Uani 1 1 d . . .
C32B C 0.1732(6) 0.3845(3) 0.8265(3) 0.0501(15) Uani 1 1 d . . .
H32B H 0.1422 0.4132 0.8460 0.060 Uiso 1 1 calc R . .
C25B C -0.0695(6) 0.4454(3) 0.5943(3) 0.0494(15) Uani 1 1 d . . .
H25B H -0.0503 0.4206 0.5673 0.059 Uiso 1 1 calc R . .
C42B C 0.3082(5) 0.2298(2) 0.6482(3) 0.0403(13) Uani 1 1 d . . .
C1B C -0.0533(5) 0.2496(2) 0.6724(3) 0.0408(12) Uani 1 1 d . . .
C29B C -0.0580(5) 0.4741(2) 0.6896(3) 0.0408(12) Uani 1 1 d . . .
C10B C 0.0865(8) 0.3277(3) 0.4645(3) 0.064(2) Uani 1 1 d . . .
H10B H 0.0764 0.3249 0.4254 0.077 Uiso 1 1 calc R . .
Cr1 Cr 0.14355(7) 0.83090(3) 0.66033(4) 0.03036(19) Uani 1 1 d . . .
N4 N 0.0471(4) 0.89553(18) 0.68034(19) 0.0331(9) Uani 1 1 d . . .
N7 N 0.2690(4) 0.88198(19) 0.6435(2) 0.0352(10) Uani 1 1 d . . .
N3 N 0.3530(4) 0.7071(2) 0.7358(2) 0.0427(11) Uani 1 1 d . . .
N8 N 0.3564(6) 0.9234(3) 0.5815(2) 0.0619(17) Uani 1 1 d . . .
N5 N -0.0251(4) 0.9405(2) 0.7453(2) 0.0403(11) Uani 1 1 d . . .
N10 N -0.1354(4) 0.7444(2) 0.5798(2) 0.0400(10) Uani 1 1 d . . .
N2 N 0.2525(4) 0.76499(18) 0.6754(2) 0.0365(10) Uani 1 1 d . . .
N6 N 0.1060(4) 0.83660(19) 0.5772(2) 0.0368(11) Uani 1 1 d . . .
N9 N 0.0040(4) 0.78049(19) 0.6431(2) 0.0374(10) Uani 1 1 d . . .
N1 N 0.1682(4) 0.82513(19) 0.7434(2) 0.0369(10) Uani 1 1 d . . .
C10 C 0.1817(8) 0.8105(4) 0.8545(3) 0.072(3) Uani 1 1 d . . .
H10 H 0.1883 0.8062 0.8934 0.087 Uiso 1 1 calc R . .
C11 C 0.1180(7) 0.8537(3) 0.8289(3) 0.0566(18) Uani 1 1 d . . .
H11 H 0.0802 0.8788 0.8494 0.068 Uiso 1 1 calc R . .
C44 C -0.3147(8) 0.7667(5) 0.5174(4) 0.092(3) Uani 1 1 d . . .
H44D H -0.2921 0.8052 0.5129 0.138 Uiso 1 1 calc R . .
H44E H -0.3554 0.7641 0.5488 0.138 Uiso 1 1 calc R . .
H44F H -0.3651 0.7543 0.4837 0.138 Uiso 1 1 calc R . .
C4 C 0.4392(7) 0.6460(3) 0.6110(3) 0.0596(18) Uani 1 1 d . . .
H4 H 0.4819 0.6173 0.5976 0.072 Uiso 1 1 calc R . .
C34 C -0.0321(6) 0.8247(3) 0.4955(3) 0.0474(14) Uani 1 1 d . . .
H34 H -0.1043 0.8111 0.4776 0.057 Uiso 1 1 calc R . .
C21 C -0.1494(7) 0.9160(3) 0.8124(4) 0.066(2) Uani 1 1 d . . .
H21D H -0.2166 0.9167 0.7828 0.100 Uiso 1 1 calc R . .
H21E H -0.1721 0.9274 0.8473 0.100 Uiso 1 1 calc R . .
H21F H -0.1181 0.8784 0.8163 0.100 Uiso 1 1 calc R . .
C17 C -0.1292(7) 0.9944(3) 0.5866(3) 0.0633(19) Uani 1 1 d . . .
H17 H -0.1512 1.0054 0.5491 0.076 Uiso 1 1 calc R . .
C45 C 0.3991(9) 0.9353(5) 0.5295(4) 0.088(3) Uani 1 1 d . . .
H45C H 0.4309 0.9733 0.5311 0.106 Uiso 1 1 calc R . .
H45D H 0.3346 0.9335 0.4981 0.106 Uiso 1 1 calc R . .
C41 C -0.0515(7) 0.7302(3) 0.7241(3) 0.0557(17) Uani 1 1 d . . .
H41 H 0.0067 0.7456 0.7514 0.067 Uiso 1 1 calc R . .
C24 C 0.3618(5) 0.9118(2) 0.6713(3) 0.0420(13) Uani 1 1 d . . .
C35 C 0.0076(5) 0.8137(2) 0.5506(2) 0.0384(12) Uani 1 1 d . . .
C46 C 0.491(2) 0.8947(10) 0.5202(9) 0.263(17) Uani 1 1 d . . .
H46D H 0.5337 0.9099 0.4929 0.395 Uiso 1 1 calc R . .
H46E H 0.4547 0.8597 0.5064 0.395 Uiso 1 1 calc R . .
H46F H 0.5428 0.8882 0.5551 0.395 Uiso 1 1 calc R . .
C1 C 0.3100(5) 0.7287(2) 0.6458(3) 0.0376(12) Uani 1 1 d . . .
C5 C 0.4401(6) 0.6493(3) 0.6670(3) 0.0548(17) Uani 1 1 d . . .
H5 H 0.4831 0.6247 0.6927 0.066 Uiso 1 1 calc R . .
C23 C 0.3261(10) 0.6305(4) 0.7990(5) 0.090(3) Uani 1 1 d . . .
H23D H 0.3063 0.6071 0.7661 0.135 Uiso 1 1 calc R . .
H23E H 0.2558 0.6454 0.8094 0.135 Uiso 1 1 calc R . .
H23F H 0.3674 0.6085 0.8296 0.135 Uiso 1 1 calc R . .
C29 C 0.4165(6) 0.9376(3) 0.6336(3) 0.0541(16) Uani 1 1 d . . .
C2 C 0.3122(6) 0.7244(3) 0.5895(3) 0.0465(14) Uani 1 1 d . . .
H2 H 0.2699 0.7491 0.5636 0.056 Uiso 1 1 calc R . .
C38 C -0.2262(6) 0.6844(3) 0.6439(3) 0.0525(16) Uani 1 1 d . . .
H38 H -0.2838 0.6686 0.6166 0.063 Uiso 1 1 calc R . .
C33 C 0.0351(6) 0.8559(3) 0.4674(3) 0.0554(17) Uani 1 1 d . . .
H33 H 0.0102 0.8629 0.4291 0.067 Uiso 1 1 calc R . .
C42 C -0.0598(5) 0.7441(2) 0.6698(3) 0.0415(13) Uani 1 1 d . . .
C3 C 0.3786(6) 0.6826(3) 0.5729(3) 0.0560(17) Uani 1 1 d . . .
H3 H 0.3831 0.6789 0.5349 0.067 Uiso 1 1 calc R . .
C28 C 0.5115(7) 0.9709(4) 0.6491(4) 0.072(2) Uani 1 1 d . . .
H28 H 0.5480 0.9891 0.6225 0.087 Uiso 1 1 calc R . .
C15 C -0.1452(6) 1.0092(3) 0.6825(3) 0.0519(15) Uani 1 1 d . . .
H15 H -0.1746 1.0290 0.7104 0.062 Uiso 1 1 calc R . .
C43 C -0.2106(6) 0.7311(3) 0.5277(3) 0.0547(16) Uani 1 1 d . . .
H43C H -0.2344 0.6919 0.5285 0.066 Uiso 1 1 calc R . .
H43D H -0.1675 0.7357 0.4969 0.066 Uiso 1 1 calc R . .
C25 C 0.4015(6) 0.9166(3) 0.7288(3) 0.0488(15) Uani 1 1 d . . .
H25 H 0.3651 0.8982 0.7553 0.059 Uiso 1 1 calc R . .
C30 C 0.2679(5) 0.8915(3) 0.5896(3) 0.0446(14) Uani 1 1 d . . .
C14 C -0.0697(5) 0.9646(2) 0.6953(3) 0.0397(12) Uani 1 1 d . . .
C18 C -0.0530(6) 0.9508(3) 0.5990(3) 0.0501(15) Uani 1 1 d . . .
H18 H -0.0224 0.9318 0.5710 0.060 Uiso 1 1 calc R . .
C6 C 0.3725(5) 0.6921(2) 0.6833(3) 0.0417(13) Uani 1 1 d . . .
C16 C -0.1744(7) 1.0227(3) 0.6274(3) 0.0607(18) Uani 1 1 d . . .
H16 H -0.2269 1.0522 0.6169 0.073 Uiso 1 1 calc R . .
C20 C -0.0601(6) 0.9550(3) 0.7984(3) 0.0498(15) Uani 1 1 d . . .
H20C H -0.0908 0.9932 0.7963 0.060 Uiso 1 1 calc R . .
H20D H 0.0079 0.9539 0.8282 0.060 Uiso 1 1 calc R . .
C37 C -0.1461(5) 0.7223(2) 0.6305(3) 0.0404(12) Uani 1 1 d . . .
C31 C 0.1716(6) 0.8687(3) 0.5502(3) 0.0437(14) Uani 1 1 d . . .
C19 C -0.0234(4) 0.9363(2) 0.6546(3) 0.0358(12) Uani 1 1 d . . .
C39 C -0.2163(7) 0.6716(3) 0.6986(3) 0.064(2) Uani 1 1 d . . .
H39 H -0.2708 0.6470 0.7096 0.077 Uiso 1 1 calc R . .
C22 C 0.4015(6) 0.6778(3) 0.7864(3) 0.0532(16) Uani 1 1 d . . .
H22C H 0.4120 0.7043 0.8177 0.064 Uiso 1 1 calc R . .
H22D H 0.4778 0.6632 0.7828 0.064 Uiso 1 1 calc R . .
C9 C 0.2364(7) 0.7733(3) 0.8254(3) 0.066(2) Uani 1 1 d . . .
H9 H 0.2765 0.7423 0.8431 0.079 Uiso 1 1 calc R . .
C27 C 0.5503(7) 0.9764(4) 0.7048(4) 0.070(2) Uani 1 1 d . . .
H27 H 0.6155 0.9989 0.7170 0.084 Uiso 1 1 calc R . .
C26 C 0.4973(7) 0.9500(3) 0.7439(3) 0.0627(19) Uani 1 1 d . . .
H26 H 0.5273 0.9549 0.7821 0.075 Uiso 1 1 calc R . .
C32 C 0.1407(7) 0.8779(3) 0.4940(3) 0.0575(18) Uani 1 1 d . . .
H32 H 0.1889 0.8982 0.4740 0.069 Uiso 1 1 calc R . .
C40 C -0.1309(7) 0.6925(3) 0.7388(3) 0.065(2) Uani 1 1 d . . .
H40 H -0.1261 0.6813 0.7762 0.078 Uiso 1 1 calc R . .
C8 C 0.2304(5) 0.7828(2) 0.7690(3) 0.0418(13) Uani 1 1 d . . .
C7 C 0.2808(5) 0.7503(2) 0.7283(2) 0.0408(13) Uani 1 1 d . . .
C12 C 0.1101(5) 0.8595(2) 0.7721(3) 0.0419(13) Uani 1 1 d . . .
C13 C 0.0427(5) 0.8998(2) 0.7345(2) 0.0373(12) Uani 1 1 d . . .
C36 C -0.0456(5) 0.7798(2) 0.5898(2) 0.0393(12) Uani 1 1 d . . .
P4 P 0.21601(16) 0.41811(7) 0.33771(7) 0.0494(4) Uani 1 1 d . . .
F20 F 0.2979(7) 0.4321(4) 0.3922(3) 0.142(3) Uani 1 1 d . . .
F21 F 0.3238(5) 0.4118(2) 0.3079(3) 0.095(2) Uani 1 1 d . . .
F23 F 0.2111(6) 0.4813(2) 0.3203(3) 0.111(2) Uani 1 1 d . . .
F22 F 0.1341(6) 0.4038(3) 0.2830(3) 0.115(2) Uani 1 1 d . . .
F19 F 0.1109(7) 0.4229(4) 0.3679(3) 0.142(3) Uani 1 1 d . . .
F24 F 0.2220(7) 0.3556(3) 0.3505(5) 0.152(4) Uani 1 1 d . . .
P6 P 0.58779(16) 0.08213(8) 0.48380(8) 0.0539(5) Uani 1 1 d . . .
F35 F 0.6135(8) 0.0238(3) 0.5104(4) 0.153(4) Uani 1 1 d . . .
F36 F 0.5680(13) 0.1405(3) 0.4591(4) 0.203(6) Uani 1 1 d . . .
F32 F 0.5351(8) 0.0553(4) 0.4280(3) 0.131(3) Uani 1 1 d . . .
F34 F 0.4725(6) 0.0763(4) 0.5048(4) 0.146(4) Uani 1 1 d . . .
F33 F 0.7049(8) 0.0851(5) 0.4654(5) 0.188(5) Uani 1 1 d . . .
F31 F 0.6411(6) 0.1096(3) 0.5411(3) 0.116(3) Uani 1 1 d . . .
P5 P 0.0528(2) 0.18517(10) 0.36667(13) 0.0816(7) Uani 1 1 d . . .
F27 F 0.1472(7) 0.1545(4) 0.3425(4) 0.148(3) Uani 1 1 d . . .
F29 F -0.0421(6) 0.2189(4) 0.3927(3) 0.137(3) Uani 1 1 d . . .
F25 F 0.1295(7) 0.1839(3) 0.4264(3) 0.118(2) Uani 1 1 d . . .
F26 F -0.0259(5) 0.1889(3) 0.3068(3) 0.0994(18) Uani 1 1 d . . .
F30 F 0.1045(7) 0.2422(3) 0.3550(4) 0.132(3) Uani 1 1 d . . .
F28 F -0.0084(7) 0.1307(3) 0.3771(4) 0.130(3) Uani 1 1 d . . .
P3 P 0.59070(14) 0.58089(7) 0.47719(7) 0.0454(4) Uani 1 1 d . . .
F15 F 0.6399(5) 0.6145(3) 0.5317(2) 0.0945(18) Uani 1 1 d . . .
F18 F 0.6012(4) 0.5258(2) 0.5128(2) 0.0770(14) Uani 1 1 d . . .
F16 F 0.5847(6) 0.6355(2) 0.4420(3) 0.0975(19) Uani 1 1 d . . .
F14 F 0.7157(4) 0.5717(3) 0.4647(3) 0.100(2) Uani 1 1 d . . .
F17 F 0.5410(6) 0.5472(3) 0.4231(2) 0.0948(18) Uani 1 1 d . . .
F13 F 0.4649(4) 0.5899(2) 0.4899(2) 0.0778(14) Uani 1 1 d . . .
P1 P 0.21140(14) 0.91849(7) 0.33970(7) 0.0456(4) Uani 1 1 d . . .
F3 F 0.2914(6) 0.9359(3) 0.3956(2) 0.0953(18) Uani 1 1 d . . .
F2 F 0.2348(7) 0.8558(2) 0.3535(4) 0.142(3) Uani 1 1 d . . .
F4 F 0.1039(6) 0.9185(4) 0.3680(3) 0.124(3) Uani 1 1 d . . .
F5 F 0.1331(5) 0.9004(2) 0.2833(2) 0.0830(15) Uani 1 1 d . . .
F6 F 0.3208(5) 0.9191(3) 0.3102(3) 0.100(2) Uani 1 1 d . . .
F1 F 0.1951(5) 0.9811(2) 0.3225(3) 0.0925(18) Uani 1 1 d . . .
P2 P 0.05576(17) 0.67296(8) 0.45803(9) 0.0560(4) Uani 1 1 d . . .
F11 F -0.0508(5) 0.6381(2) 0.4706(2) 0.0871(15) Uani 1 1 d . . .
F8 F 0.0382(5) 0.6453(2) 0.3975(2) 0.0810(14) Uani 1 1 d . . .
F12 F 0.1396(5) 0.6246(2) 0.4827(2) 0.0907(16) Uani 1 1 d . . .
F10 F -0.0318(4) 0.72135(19) 0.43291(19) 0.0699(12) Uani 1 1 d . . .
F7 F 0.0669(4) 0.7003(2) 0.5182(2) 0.0708(12) Uani 1 1 d . . .
F9 F 0.1588(5) 0.7079(3) 0.4455(3) 0.1001(19) Uani 1 1 d . . .
C45S C 0.6336(12) 0.4019(6) 0.4665(6) 0.114(4) Uiso 1 1 d . . .
H45E H 0.6358 0.3907 0.4283 0.171 Uiso 0.50 1 calc P A 1
H45F H 0.6644 0.4395 0.4726 0.171 Uiso 0.50 1 calc P B 1
H45G H 0.5542 0.4012 0.4729 0.171 Uiso 0.50 1 calc P C 1
H45H H 0.5978 0.4253 0.4357 0.171 Uiso 0.50 1 calc P D 2
H45I H 0.6973 0.4219 0.4887 0.171 Uiso 0.50 1 calc P E 2
H45J H 0.5767 0.3923 0.4895 0.171 Uiso 0.50 1 calc P F 2
N43A N 0.761(3) 0.3364(12) 0.5380(12) 0.144(6) Uiso 0.50 1 d P G 1
C54A C 0.703(3) 0.3634(13) 0.5049(14) 0.119(6) Uiso 0.50 1 d P G 1
N43B N 0.792(3) 0.3079(12) 0.4177(12) 0.144(6) Uiso 0.50 1 d P G 2
C54B C 0.684(3) 0.3433(12) 0.4412(13) 0.119(6) Uiso 0.50 1 d P G 2
C27S C 0.3914(17) 0.7475(8) 0.4117(9) 0.142(5) Uiso 1 1 d . . .
H27A H 0.3196 0.7451 0.3851 0.213 Uiso 0.50 1 calc P H 1
H27C H 0.3919 0.7817 0.4331 0.213 Uiso 0.50 1 calc P I 1
H27D H 0.3976 0.7156 0.4366 0.213 Uiso 0.50 1 calc P J 1
H27E H 0.3648 0.7647 0.3756 0.213 Uiso 0.50 1 calc P K 2
H27F H 0.3460 0.7142 0.4152 0.213 Uiso 0.50 1 calc P L 2
H27G H 0.4724 0.7374 0.4148 0.213 Uiso 0.50 1 calc P M 2
C56A C 0.486(2) 0.7477(11) 0.3828(12) 0.108(5) Uiso 0.50 1 d P N 1
N25A N 0.569(3) 0.7553(13) 0.3637(14) 0.163(8) Uiso 0.50 1 d P N 1
C56B C 0.378(2) 0.7859(11) 0.4546(12) 0.108(5) Uiso 0.50 1 d P N 2
N25B N 0.367(3) 0.8150(13) 0.4928(15) 0.163(8) Uiso 0.50 1 d P N 2
N30S N 0.7222(11) 0.0155(5) 0.3115(6) 0.130(4) Uani 1 1 d . . .
C40S C 0.8784(14) 0.0075(7) 0.4010(9) 0.158(7) Uani 1 1 d . . .
H40A H 0.9556 0.0106 0.3920 0.237 Uiso 1 1 calc . . .
H40C H 0.8702 -0.0284 0.4185 0.237 Uiso 1 1 calc . . .
H40D H 0.8661 0.0373 0.4265 0.237 Uiso 1 1 calc . . .
C41S C 0.7951(11) 0.0119(5) 0.3513(7) 0.111(4) Uani 1 1 d . . .
N55S N 0.3775(13) 0.2497(7) 0.4096(11) 0.102(6) Uani 0.50 1 d P . .
C50S C 0.540(2) 0.2944(12) 0.3756(11) 0.112(9) Uani 0.50 1 d P O 1
H50A H 0.5240 0.2941 0.3351 0.168 Uiso 0.50 1 calc P P 1
H50B H 0.6128 0.2754 0.3887 0.168 Uiso 0.50 1 calc P Q 1
H50C H 0.5452 0.3328 0.3888 0.168 Uiso 0.50 1 calc P R 1
C53S C 0.458(2) 0.2691(10) 0.3947(13) 0.110(9) Uani 0.50 1 d P O 1
N47S N 0.4344(11) 0.3239(5) 0.5258(8) 0.080(5) Uani 0.50 1 d P . .
C49S C 0.4935(16) 0.2939(7) 0.5458(8) 0.073(5) Uani 0.50 1 d P S 2
C54S C 0.5745(16) 0.2475(8) 0.5673(11) 0.091(6) Uani 0.50 1 d P S 2
H54A H 0.5526 0.2139 0.5457 0.136 Uiso 0.50 1 calc P T 2
H54B H 0.5705 0.2406 0.6062 0.136 Uiso 0.50 1 calc P U 2
H54C H 0.6529 0.2579 0.5638 0.136 Uiso 0.50 1 calc P V 2
N1S N 0.1910(10) 0.5288(5) 0.6715(7) 0.137(5) Uani 1 1 d . . .
C3S C 0.0930(13) 0.6083(6) 0.6145(7) 0.128(5) Uani 1 1 d . . .
H3SA H 0.0534 0.5932 0.5793 0.192 Uiso 1 1 calc . . .
H3SB H 0.1504 0.6354 0.6074 0.192 Uiso 1 1 calc . . .
H3SC H 0.0372 0.6265 0.6338 0.192 Uiso 1 1 calc . . .
C2S C 0.1477(10) 0.5649(5) 0.6478(6) 0.097(4) Uani 1 1 d . . .
N80A N 0.544(7) 0.314(3) 0.695(3) 0.179(9) Uiso 0.50 1 d P W 1
C80A C 0.627(3) 0.3433(15) 0.6898(15) 0.127(5) Uiso 0.50 1 d P W 1
C81A C 0.713(3) 0.3714(13) 0.6716(13) 0.127(5) Uiso 0.50 1 d P W 1
H81A H 0.7432 0.3491 0.6440 0.190 Uiso 0.50 1 calc PR W 1
H81B H 0.7748 0.3787 0.7029 0.190 Uiso 0.50 1 calc PR W 1
H81C H 0.6838 0.4066 0.6551 0.190 Uiso 0.50 1 calc PR W 1
N80B N 0.545(7) 0.320(3) 0.681(3) 0.179(9) Uiso 0.50 1 d P X 2
C80B C 0.629(3) 0.3335(15) 0.6630(14) 0.127(5) Uiso 0.50 1 d PD X 2
C81B C 0.701(3) 0.3411(13) 0.6187(13) 0.127(5) Uiso 0.50 1 d PD X 2
H81D H 0.6547 0.3321 0.5826 0.190 Uiso 0.50 1 calc PR X 2
H81E H 0.7675 0.3166 0.6258 0.190 Uiso 0.50 1 calc PR X 2
H81F H 0.7264 0.3797 0.6186 0.190 Uiso 0.50 1 calc PR X 2
N7S N 0.3782(16) 0.6413(6) 0.2954(8) 0.180(7) Uani 1 1 d . . .
C8S C 0.3277(12) 0.6248(5) 0.3258(7) 0.110(4) Uani 1 1 d . . .
C9S C 0.2704(12) 0.6016(6) 0.3672(6) 0.119(4) Uani 1 1 d . . .
H9SA H 0.2200 0.5715 0.3511 0.178 Uiso 1 1 calc . . .
H9SB H 0.2247 0.6303 0.3814 0.178 Uiso 1 1 calc . . .
H9SC H 0.3273 0.5870 0.3976 0.178 Uiso 1 1 calc . . .
N10S N 0.758(2) 0.8351(16) 0.3873(10) 0.182(15) Uani 0.50 1 d P . .
C12S C 0.5731(13) 0.8928(9) 0.3493(12) 0.106(8) Uani 0.50 1 d P . .
H12A H 0.5732 0.9045 0.3111 0.159 Uiso 0.50 1 calc P . .
H12B H 0.5651 0.9253 0.3722 0.159 Uiso 0.50 1 calc P . .
H12C H 0.5088 0.8675 0.3503 0.159 Uiso 0.50 1 calc P . .
C11S C 0.6824(19) 0.8641(12) 0.3710(10) 0.113(9) Uani 0.50 1 d P . .
N13S N 0.1616(14) 0.0100(6) 0.5328(8) 0.180(7) Uani 1 1 d . . .
C14S C 0.207(2) 0.0252(7) 0.5032(8) 0.213(13) Uani 1 1 d . . .
C15S C 0.2131(11) 0.0560(6) 0.4515(7) 0.121(5) Uani 1 1 d . . .
H15A H 0.1587 0.0400 0.4209 0.182 Uiso 1 1 calc . . .
H15C H 0.2909 0.0534 0.4432 0.182 Uiso 1 1 calc . . .
H15D H 0.1937 0.0949 0.4562 0.182 Uiso 1 1 calc . . .
N16S N 0.9017(11) 0.4330(5) 0.4503(5) 0.126(4) Uani 1 1 d . . .
C17S C 0.9210(9) 0.4709(4) 0.4297(4) 0.078(2) Uani 1 1 d . . .
C18S C 0.9432(12) 0.5186(5) 0.3993(8) 0.132(6) Uani 1 1 d . . .
H18A H 0.9177 0.5119 0.3597 0.198 Uiso 1 1 calc . . .
H18C H 1.0256 0.5264 0.4063 0.198 Uiso 1 1 calc . . .
H18D H 0.9015 0.5503 0.4109 0.198 Uiso 1 1 calc . . .
N19S N 0.1449(18) 0.1425(9) 0.7109(19) 0.198(18) Uani 0.50 1 d P . .
C20S C 0.1613(16) 0.1015(10) 0.6918(15) 0.130(12) Uani 0.50 1 d P . .
C21S C 0.200(2) 0.0480(10) 0.6784(10) 0.096(6) Uani 0.50 1 d P . .
H21G H 0.1614 0.0376 0.6412 0.143 Uiso 0.50 1 calc P . .
H21H H 0.1811 0.0209 0.7052 0.143 Uiso 0.50 1 calc P . .
H21I H 0.2828 0.0488 0.6796 0.143 Uiso 0.50 1 calc P . .
N22S N 0.7600(12) 0.8505(5) 0.6550(9) 0.179(8) Uani 1 1 d . . .
C23S C 0.6926(10) 0.8292(5) 0.6748(8) 0.120(5) Uani 1 1 d . . .
C24S C 0.6051(18) 0.8031(7) 0.6993(10) 0.167(8) Uani 1 1 d . . .
H24A H 0.5477 0.7867 0.6703 0.251 Uiso 1 1 calc . . .
H24B H 0.5684 0.8308 0.7197 0.251 Uiso 1 1 calc . . .
H24C H 0.6394 0.7741 0.7248 0.251 Uiso 1 1 calc . . .


_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
Cr1B N1B 2.011(5) . ?
Cr1B N6B 2.014(5) . ?
Cr1B N7B 2.034(4) . ?
Cr1B N9B 2.037(5) . ?
Cr1B N4B 2.038(5) . ?
Cr1B N2B 2.048(5) . ?
N9B C36B 1.333(8) . ?
N9B C42B 1.386(8) . ?
N10B C36B 1.351(7) . ?
N10B C37B 1.392(8) . ?
N10B C43B 1.480(9) . ?
N2B C7B 1.328(8) . ?
N2B C1B 1.387(8) . ?
N7B C30B 1.332(7) . ?
N7B C24B 1.388(7) . ?
N6B C35B 1.338(7) . ?
N6B C31B 1.353(7) . ?
N4B C13B 1.345(8) . ?
N4B C19B 1.391(8) . ?
N1B C12B 1.347(7) . ?
N1B C8B 1.354(8) . ?
N3B C7B 1.331(8) . ?
N3B C6B 1.394(9) . ?
N3B C22B 1.470(10) . ?
N5B C13B 1.358(7) . ?
N5B C14B 1.374(8) . ?
N5B C20B 1.477(8) . ?
N8B C30B 1.367(7) . ?
N8B C29B 1.371(8) . ?
N8B C45B 1.470(8) . ?
C44B C43B 1.506(13) . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C5B C6B 1.381(9) . ?
C5B C4B 1.383(12) . ?
C5B H5B 0.9500 . ?
C4B C3B 1.393(12) . ?
C4B H4B 0.9500 . ?
C14B C19B 1.379(9) . ?
C14B C15B 1.406(9) . ?
C3B C2B 1.371(10) . ?
C3B H3B 0.9500 . ?
C22B C23B 1.582(17) . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C21B C20B 1.543(11) . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C38B C39B 1.378(11) . ?
C38B C37B 1.389(9) . ?
C38B H38B 0.9500 . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C39B C40B 1.398(12) . ?
C39B H39B 0.9500 . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
C41B C40B 1.376(10) . ?
C41B C42B 1.405(9) . ?
C41B H41B 0.9500 . ?
C13B C12B 1.461(8) . ?
C26B C25B 1.382(9) . ?
C26B C27B 1.412(11) . ?
C26B H26B 0.9500 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C9B C8B 1.383(9) . ?
C9B C10B 1.386(10) . ?
C9B H9B 0.9500 . ?
C17B C18B 1.372(10) . ?
C17B C16B 1.406(12) . ?
C17B H17B 0.9500 . ?
C37B C42B 1.396(9) . ?
C46B C45B 1.511(12) . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C31B C32B 1.394(9) . ?
C31B C30B 1.456(8) . ?
C19B C18B 1.399(9) . ?
C7B C8B 1.465(8) . ?
C15B C16B 1.362(12) . ?
C15B H15B 0.9500 . ?
C18B H18B 0.9500 . ?
C40B H40B 0.9500 . ?
C12B C11B 1.386(9) . ?
C36B C35B 1.477(8) . ?
C27B C28B 1.369(10) . ?
C27B H27B 0.9500 . ?
C35B C34B 1.397(9) . ?
C33B C34B 1.376(9) . ?
C33B C32B 1.388(9) . ?
C33B H33B 0.9500 . ?
C45B H45A 0.9900 . ?
C45B H45B 0.9900 . ?
C16B H16B 0.9500 . ?
C24B C25B 1.385(9) . ?
C24B C29B 1.396(8) . ?
C6B C1B 1.390(9) . ?
C28B C29B 1.407(8) . ?
C28B H28B 0.9500 . ?
C11B C10B 1.367(10) . ?
C11B H11B 0.9500 . ?
C34B H34B 0.9500 . ?
C2B C1B 1.395(9) . ?
C2B H2B 0.9500 . ?
C32B H32B 0.9500 . ?
C25B H25B 0.9500 . ?
C10B H10B 0.9500 . ?
Cr1 N1 2.016(5) . ?
Cr1 N6 2.018(5) . ?
Cr1 N7 2.028(5) . ?
Cr1 N9 2.037(5) . ?
Cr1 N2 2.043(5) . ?
Cr1 N4 2.044(4) . ?
N4 C13 1.345(8) . ?
N4 C19 1.373(7) . ?
N7 C30 1.341(8) . ?
N7 C24 1.390(8) . ?
N3 C7 1.342(7) . ?
N3 C6 1.396(8) . ?
N3 C22 1.460(8) . ?
N8 C30 1.344(8) . ?
N8 C29 1.396(9) . ?
N8 C45 1.480(10) . ?
N5 C13 1.326(8) . ?
N5 C14 1.378(8) . ?
N5 C20 1.477(8) . ?
N10 C36 1.354(8) . ?
N10 C37 1.382(8) . ?
N10 C43 1.463(8) . ?
N2 C7 1.332(8) . ?
N2 C1 1.390(7) . ?
N6 C31 1.349(8) . ?
N6 C35 1.351(8) . ?
N9 C36 1.339(8) . ?
N9 C42 1.394(8) . ?
N1 C12 1.351(8) . ?
N1 C8 1.351(7) . ?
C10 C11 1.375(10) . ?
C10 C9 1.377(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 H11 0.9500 . ?
C44 C43 1.489(12) . ?
C44 H44D 0.9800 . ?
C44 H44E 0.9800 . ?
C44 H44F 0.9800 . ?
C4 C5 1.376(11) . ?
C4 C3 1.393(11) . ?
C4 H4 0.9500 . ?
C34 C33 1.366(10) . ?
C34 C35 1.380(9) . ?
C34 H34 0.9500 . ?
C21 C20 1.500(11) . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C17 C18 1.386(9) . ?
C17 C16 1.395(11) . ?
C17 H17 0.9500 . ?
C45 C46 1.507(18) . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C41 C42 1.364(10) . ?
C41 C40 1.400(10) . ?
C41 H41 0.9500 . ?
C24 C29 1.370(9) . ?
C24 C25 1.413(9) . ?
C35 C36 1.484(8) . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
C1 C2 1.390(9) . ?
C1 C6 1.393(9) . ?
C5 C6 1.406(9) . ?
C5 H5 0.9500 . ?
C23 C22 1.514(12) . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
C29 C28 1.382(10) . ?
C2 C3 1.384(9) . ?
C2 H2 0.9500 . ?
C38 C39 1.365(11) . ?
C38 C37 1.397(9) . ?
C38 H38 0.9500 . ?
C33 C32 1.412(10) . ?
C33 H33 0.9500 . ?
C42 C37 1.383(9) . ?
C3 H3 0.9500 . ?
C28 C27 1.373(12) . ?
C28 H28 0.9500 . ?
C15 C16 1.377(10) . ?
C15 C14 1.401(8) . ?
C15 H15 0.9500 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C25 C26 1.390(9) . ?
C25 H25 0.9500 . ?
C30 C31 1.469(8) . ?
C14 C19 1.398(8) . ?
C18 C19 1.395(9) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C31 C32 1.384(9) . ?
C39 C40 1.380(12) . ?
C39 H39 0.9500 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C9 C8 1.393(9) . ?
C9 H9 0.9500 . ?
C27 C26 1.390(12) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C40 H40 0.9500 . ?
C8 C7 1.476(8) . ?
C12 C13 1.476(8) . ?
P4 F24 1.542(6) . ?
P4 F20 1.549(7) . ?
P4 F22 1.554(6) . ?
P4 F19 1.558(6) . ?
P4 F23 1.583(5) . ?
P4 F21 1.585(5) . ?
P6 F33 1.533(8) . ?
P6 F36 1.536(7) . ?
P6 F32 1.547(7) . ?
P6 F34 1.547(6) . ?
P6 F35 1.561(7) . ?
P6 F31 1.584(6) . ?
P5 F27 1.543(7) . ?
P5 F28 1.545(7) . ?
P5 F30 1.554(8) . ?
P5 F25 1.588(8) . ?
P5 F26 1.602(7) . ?
P5 F29 1.607(7) . ?
P3 F16 1.572(5) . ?
P3 F14 1.579(5) . ?
P3 F17 1.582(5) . ?
P3 F18 1.586(5) . ?
P3 F15 1.587(6) . ?
P3 F13 1.589(5) . ?
P1 F4 1.551(6) . ?
P1 F2 1.565(5) . ?
P1 F1 1.574(5) . ?
P1 F3 1.585(5) . ?
P1 F5 1.589(5) . ?
P1 F6 1.590(6) . ?
P2 F9 1.558(6) . ?
P2 F12 1.584(5) . ?
P2 F11 1.591(5) . ?
P2 F7 1.602(5) . ?
P2 F8 1.611(5) . ?
P2 F10 1.613(4) . ?
C45S C54A 1.47(3) . ?
C45S C54B 1.69(3) . ?
C45S H45E 0.9800 . ?
C45S H45F 0.9800 . ?
C45S H45G 0.9800 . ?
C45S H45H 0.9800 . ?
C45S H45I 0.9800 . ?
C45S H45J 0.9800 . ?
N43A C54A 1.17(4) . ?
N43B C54B 1.72(4) . ?
C27S C56A 1.42(3) . ?
C27S C56B 1.43(3) . ?
C27S H27A 0.9800 . ?
C27S H27C 0.9800 . ?
C27S H27D 0.9800 . ?
C27S H27E 0.9799 . ?
C27S H27F 0.9800 . ?
C27S H27G 0.9800 . ?
C56A N25A 1.18(4) . ?
C56B N25B 1.19(4) . ?
N30S C41S 1.190(18) . ?
C40S C41S 1.44(2) . ?
C40S H40A 0.9800 . ?
C40S H40C 0.9800 . ?
C40S H40D 0.9800 . ?
N55S C53S 1.17(4) . ?
C50S C53S 1.31(4) . ?
C50S H50A 0.9800 . ?
C50S H50B 0.9800 . ?
C50S H50C 0.9799 . ?
N47S C49S 1.07(2) . ?
C49S C54S 1.51(2) . ?
C54S H54A 0.9800 . ?
C54S H54B 0.9800 . ?
C54S H54C 0.9800 . ?
N1S C2S 1.123(16) . ?
C3S C2S 1.415(18) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
N80A C80A 1.23(8) . ?
C80A C81A 1.37(5) . ?
C81A H81A 0.9800 . ?
C81A H81B 0.9800 . ?
C81A H81C 0.9800 . ?
N80B C80B 1.21(8) . ?
C80B C81B 1.501(19) . ?
C81B H81D 0.9800 . ?
C81B H81E 0.9800 . ?
C81B H81F 0.9800 . ?
N7S C8S 1.107(16) . ?
C8S C9S 1.431(18) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
N10S C11S 1.15(3) . ?
C12S C11S 1.48(2) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
N13S C14S 1.041(18) . ?
C14S C15S 1.49(2) . ?
C15S H15A 0.9800 . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
N16S C17S 1.090(14) . ?
C17S C18S 1.421(17) . ?
C18S H18A 0.9800 . ?
C18S H18C 0.9800 . ?
C18S H18D 0.9800 . ?
N19S C20S 1.13(4) . ?
C20S C21S 1.43(4) . ?
C21S H21G 0.9800 . ?
C21S H21H 0.9800 . ?
C21S H21I 0.9800 . ?
N22S C23S 1.128(18) . ?
C23S C24S 1.43(2) . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 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
N1B Cr1B N6B 176.9(2) . . ?
N1B Cr1B N7B 103.02(19) . . ?
N6B Cr1B N7B 78.31(19) . . ?
N1B Cr1B N9B 100.4(2) . . ?
N6B Cr1B N9B 78.27(19) . . ?
N7B Cr1B N9B 156.6(2) . . ?
N1B Cr1B N4B 78.53(19) . . ?
N6B Cr1B N4B 98.66(19) . . ?
N7B Cr1B N4B 91.92(19) . . ?
N9B Cr1B N4B 92.6(2) . . ?
N1B Cr1B N2B 78.18(19) . . ?
N6B Cr1B N2B 104.61(19) . . ?
N7B Cr1B N2B 93.98(19) . . ?
N9B Cr1B N2B 90.9(2) . . ?
N4B Cr1B N2B 156.7(2) . . ?
C36B N9B C42B 105.6(5) . . ?
C36B N9B Cr1B 114.7(4) . . ?
C42B N9B Cr1B 139.7(4) . . ?
C36B N10B C37B 105.2(5) . . ?
C36B N10B C43B 129.6(5) . . ?
C37B N10B C43B 125.2(5) . . ?
C7B N2B C1B 106.7(5) . . ?
C7B N2B Cr1B 114.1(4) . . ?
C1B N2B Cr1B 138.9(4) . . ?
C30B N7B C24B 105.9(4) . . ?
C30B N7B Cr1B 114.7(4) . . ?
C24B N7B Cr1B 139.2(4) . . ?
C35B N6B C31B 122.1(5) . . ?
C35B N6B Cr1B 119.3(4) . . ?
C31B N6B Cr1B 118.4(4) . . ?
C13B N4B C19B 105.6(5) . . ?
C13B N4B Cr1B 113.6(4) . . ?
C19B N4B Cr1B 140.5(4) . . ?
C12B N1B C8B 121.7(5) . . ?
C12B N1B Cr1B 119.2(4) . . ?
C8B N1B Cr1B 119.0(4) . . ?
C7B N3B C6B 106.8(5) . . ?
C7B N3B C22B 128.9(6) . . ?
C6B N3B C22B 123.8(6) . . ?
C13B N5B C14B 107.1(5) . . ?
C13B N5B C20B 127.7(5) . . ?
C14B N5B C20B 124.8(5) . . ?
C30B N8B C29B 105.7(5) . . ?
C30B N8B C45B 129.9(5) . . ?
C29B N8B C45B 124.3(5) . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
H44A C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C6B C5B C4B 116.2(7) . . ?
C6B C5B H5B 121.9 . . ?
C4B C5B H5B 121.9 . . ?
C5B C4B C3B 121.5(7) . . ?
C5B C4B H4B 119.2 . . ?
C3B C4B H4B 119.2 . . ?
N5B C14B C19B 107.1(5) . . ?
N5B C14B C15B 130.5(6) . . ?
C19B C14B C15B 122.4(6) . . ?
C2B C3B C4B 122.6(7) . . ?
C2B C3B H3B 118.7 . . ?
C4B C3B H3B 118.7 . . ?
N3B C22B C23B 110.7(9) . . ?
N3B C22B H22A 109.5 . . ?
C23B C22B H22A 109.5 . . ?
N3B C22B H22B 109.5 . . ?
C23B C22B H22B 109.5 . . ?
H22A C22B H22B 108.1 . . ?
C20B C21B H21A 109.5 . . ?
C20B C21B H21B 109.5 . . ?
H21A C21B H21B 109.5 . . ?
C20B C21B H21C 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C39B C38B C37B 116.2(7) . . ?
C39B C38B H38B 121.9 . . ?
C37B C38B H38B 121.9 . . ?
N5B C20B C21B 111.2(6) . . ?
N5B C20B H20A 109.4 . . ?
C21B C20B H20A 109.4 . . ?
N5B C20B H20B 109.4 . . ?
C21B C20B H20B 109.4 . . ?
H20A C20B H20B 108.0 . . ?
C38B C39B C40B 122.4(7) . . ?
C38B C39B H39B 118.8 . . ?
C40B C39B H39B 118.8 . . ?
N10B C43B C44B 110.6(7) . . ?
N10B C43B H43A 109.5 . . ?
C44B C43B H43A 109.5 . . ?
N10B C43B H43B 109.5 . . ?
C44B C43B H43B 109.5 . . ?
H43A C43B H43B 108.1 . . ?
C40B C41B C42B 116.6(7) . . ?
C40B C41B H41B 121.7 . . ?
C42B C41B H41B 121.7 . . ?
N4B C13B N5B 111.4(5) . . ?
N4B C13B C12B 118.2(5) . . ?
N5B C13B C12B 130.3(5) . . ?
C25B C26B C27B 121.6(7) . . ?
C25B C26B H26B 119.2 . . ?
C27B C26B H26B 119.2 . . ?
C22B C23B H23A 109.5 . . ?
C22B C23B H23B 109.5 . . ?
H23A C23B H23B 109.5 . . ?
C22B C23B H23C 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C8B C9B C10B 118.4(6) . . ?
C8B C9B H9B 120.8 . . ?
C10B C9B H9B 120.8 . . ?
C18B C17B C16B 121.3(7) . . ?
C18B C17B H17B 119.3 . . ?
C16B C17B H17B 119.3 . . ?
C38B C37B N10B 130.4(6) . . ?
C38B C37B C42B 122.1(6) . . ?
N10B C37B C42B 107.5(5) . . ?
C45B C46B H46A 109.5 . . ?
C45B C46B H46B 109.5 . . ?
H46A C46B H46B 109.5 . . ?
C45B C46B H46C 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
N6B C31B C32B 119.7(5) . . ?
N6B C31B C30B 110.8(5) . . ?
C32B C31B C30B 129.4(6) . . ?
N7B C30B N8B 112.5(5) . . ?
N7B C30B C31B 117.6(5) . . ?
N8B C30B C31B 129.9(5) . . ?
C14B C19B N4B 108.8(5) . . ?
C14B C19B C18B 121.1(6) . . ?
N4B C19B C18B 130.1(6) . . ?
N2B C7B N3B 112.3(5) . . ?
N2B C7B C8B 118.2(5) . . ?
N3B C7B C8B 129.5(6) . . ?
C16B C15B C14B 115.6(7) . . ?
C16B C15B H15B 122.2 . . ?
C14B C15B H15B 122.2 . . ?
C17B C18B C19B 116.8(7) . . ?
C17B C18B H18B 121.6 . . ?
C19B C18B H18B 121.6 . . ?
C41B C40B C39B 121.7(7) . . ?
C41B C40B H40B 119.1 . . ?
C39B C40B H40B 119.1 . . ?
N1B C12B C11B 120.6(5) . . ?
N1B C12B C13B 110.1(5) . . ?
C11B C12B C13B 129.2(5) . . ?
N9B C36B N10B 113.5(5) . . ?
N9B C36B C35B 117.4(5) . . ?
N10B C36B C35B 129.1(6) . . ?
C28B C27B C26B 121.7(6) . . ?
C28B C27B H27B 119.2 . . ?
C26B C27B H27B 119.2 . . ?
N6B C35B C34B 120.3(5) . . ?
N6B C35B C36B 110.3(5) . . ?
C34B C35B C36B 129.4(5) . . ?
C34B C33B C32B 121.2(6) . . ?
C34B C33B H33B 119.4 . . ?
C32B C33B H33B 119.4 . . ?
N8B C45B C46B 111.3(6) . . ?
N8B C45B H45A 109.4 . . ?
C46B C45B H45A 109.4 . . ?
N8B C45B H45B 109.4 . . ?
C46B C45B H45B 109.4 . . ?
H45A C45B H45B 108.0 . . ?
C15B C16B C17B 122.7(7) . . ?
C15B C16B H16B 118.6 . . ?
C17B C16B H16B 118.6 . . ?
C25B C24B N7B 131.1(5) . . ?
C25B C24B C29B 121.0(5) . . ?
N7B C24B C29B 107.8(5) . . ?
C5B C6B C1B 122.3(6) . . ?
C5B C6B N3B 131.0(6) . . ?
C1B C6B N3B 106.7(5) . . ?
C27B C28B C29B 116.4(6) . . ?
C27B C28B H28B 121.8 . . ?
C29B C28B H28B 121.8 . . ?
C10B C11B C12B 117.8(6) . . ?
C10B C11B H11B 121.1 . . ?
C12B C11B H11B 121.1 . . ?
C33B C34B C35B 118.3(6) . . ?
C33B C34B H34B 120.9 . . ?
C35B C34B H34B 120.9 . . ?
C3B C2B C1B 116.0(7) . . ?
C3B C2B H2B 122.0 . . ?
C1B C2B H2B 122.0 . . ?
N1B C8B C9B 119.6(6) . . ?
N1B C8B C7B 110.1(5) . . ?
C9B C8B C7B 130.3(6) . . ?
C33B C32B C31B 118.3(6) . . ?
C33B C32B H32B 120.8 . . ?
C31B C32B H32B 120.8 . . ?
C26B C25B C24B 117.3(6) . . ?
C26B C25B H25B 121.4 . . ?
C24B C25B H25B 121.4 . . ?
N9B C42B C37B 108.1(5) . . ?
N9B C42B C41B 130.8(6) . . ?
C37B C42B C41B 121.0(6) . . ?
N2B C1B C6B 107.5(5) . . ?
N2B C1B C2B 131.0(6) . . ?
C6B C1B C2B 121.4(6) . . ?
N8B C29B C24B 107.9(5) . . ?
N8B C29B C28B 130.0(6) . . ?
C24B C29B C28B 122.0(6) . . ?
C11B C10B C9B 121.8(6) . . ?
C11B C10B H10B 119.1 . . ?
C9B C10B H10B 119.1 . . ?
N1 Cr1 N6 175.6(2) . . ?
N1 Cr1 N7 105.4(2) . . ?
N6 Cr1 N7 78.13(19) . . ?
N1 Cr1 N9 98.0(2) . . ?
N6 Cr1 N9 78.50(19) . . ?
N7 Cr1 N9 156.6(2) . . ?
N1 Cr1 N2 77.68(19) . . ?
N6 Cr1 N2 105.0(2) . . ?
N7 Cr1 N2 92.79(19) . . ?
N9 Cr1 N2 92.1(2) . . ?
N1 Cr1 N4 78.39(19) . . ?
N6 Cr1 N4 98.98(19) . . ?
N7 Cr1 N4 92.49(19) . . ?
N9 Cr1 N4 92.28(19) . . ?
N2 Cr1 N4 156.1(2) . . ?
C13 N4 C19 106.1(5) . . ?
C13 N4 Cr1 114.5(4) . . ?
C19 N4 Cr1 139.3(4) . . ?
C30 N7 C24 105.6(5) . . ?
C30 N7 Cr1 114.9(4) . . ?
C24 N7 Cr1 139.5(4) . . ?
C7 N3 C6 106.2(5) . . ?
C7 N3 C22 129.9(5) . . ?
C6 N3 C22 123.9(5) . . ?
C30 N8 C29 107.0(5) . . ?
C30 N8 C45 129.2(7) . . ?
C29 N8 C45 123.1(7) . . ?
C13 N5 C14 106.8(5) . . ?
C13 N5 C20 128.5(5) . . ?
C14 N5 C20 124.4(5) . . ?
C36 N10 C37 105.8(5) . . ?
C36 N10 C43 129.7(5) . . ?
C37 N10 C43 124.5(5) . . ?
C7 N2 C1 106.2(5) . . ?
C7 N2 Cr1 115.3(4) . . ?
C1 N2 Cr1 138.5(4) . . ?
C31 N6 C35 121.3(5) . . ?
C31 N6 Cr1 119.4(4) . . ?
C35 N6 Cr1 118.8(4) . . ?
C36 N9 C42 105.7(5) . . ?
C36 N9 Cr1 114.5(4) . . ?
C42 N9 Cr1 139.8(4) . . ?
C12 N1 C8 120.7(5) . . ?
C12 N1 Cr1 119.1(4) . . ?
C8 N1 Cr1 119.7(4) . . ?
C11 C10 C9 121.8(7) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 118.3(6) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C43 C44 H44D 109.5 . . ?
C43 C44 H44E 109.5 . . ?
H44D C44 H44E 109.5 . . ?
C43 C44 H44F 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 109.5 . . ?
C5 C4 C3 123.1(6) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C33 C34 C35 118.2(6) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C20 C21 H21F 109.5 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C18 C17 C16 122.0(7) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N8 C45 C46 111.5(11) . . ?
N8 C45 H45C 109.3 . . ?
C46 C45 H45C 109.3 . . ?
N8 C45 H45D 109.3 . . ?
C46 C45 H45D 109.3 . . ?
H45C C45 H45D 108.0 . . ?
C42 C41 C40 118.3(7) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
C29 C24 N7 109.3(6) . . ?
C29 C24 C25 121.6(6) . . ?
N7 C24 C25 129.2(6) . . ?
N6 C35 C34 121.0(5) . . ?
N6 C35 C36 109.9(5) . . ?
C34 C35 C36 129.1(6) . . ?
C45 C46 H46D 109.5 . . ?
C45 C46 H46E 109.5 . . ?
H46D C46 H46E 109.5 . . ?
C45 C46 H46F 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
N2 C1 C2 131.3(6) . . ?
N2 C1 C6 107.9(5) . . ?
C2 C1 C6 120.8(5) . . ?
C4 C5 C6 114.9(6) . . ?
C4 C5 H5 122.5 . . ?
C6 C5 H5 122.5 . . ?
C22 C23 H23D 109.5 . . ?
C22 C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C22 C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C24 C29 C28 122.4(7) . . ?
C24 C29 N8 106.3(5) . . ?
C28 C29 N8 131.2(7) . . ?
C3 C2 C1 117.0(6) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C39 C38 C37 115.7(6) . . ?
C39 C38 H38 122.2 . . ?
C37 C38 H38 122.2 . . ?
C34 C33 C32 121.4(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C41 C42 C37 120.5(6) . . ?
C41 C42 N9 131.6(6) . . ?
C37 C42 N9 107.9(5) . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C27 C28 C29 116.6(7) . . ?
C27 C28 H28 121.7 . . ?
C29 C28 H28 121.7 . . ?
C16 C15 C14 116.4(6) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
N10 C43 C44 112.5(7) . . ?
N10 C43 H43C 109.1 . . ?
C44 C43 H43C 109.1 . . ?
N10 C43 H43D 109.1 . . ?
C44 C43 H43D 109.1 . . ?
H43C C43 H43D 107.8 . . ?
C26 C25 C24 115.6(7) . . ?
C26 C25 H25 122.2 . . ?
C24 C25 H25 122.2 . . ?
N7 C30 N8 111.7(5) . . ?
N7 C30 C31 117.4(5) . . ?
N8 C30 C31 130.8(6) . . ?
N5 C14 C19 107.1(5) . . ?
N5 C14 C15 130.9(6) . . ?
C19 C14 C15 122.0(6) . . ?
C17 C18 C19 116.8(6) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C1 C6 N3 106.9(5) . . ?
C1 C6 C5 122.8(6) . . ?
N3 C6 C5 130.3(6) . . ?
C15 C16 C17 121.8(6) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
N5 C20 C21 111.7(6) . . ?
N5 C20 H20C 109.3 . . ?
C21 C20 H20C 109.3 . . ?
N5 C20 H20D 109.3 . . ?
C21 C20 H20D 109.3 . . ?
H20C C20 H20D 107.9 . . ?
N10 C37 C42 108.0(5) . . ?
N10 C37 C38 129.5(6) . . ?
C42 C37 C38 122.5(6) . . ?
N6 C31 C32 120.4(6) . . ?
N6 C31 C30 109.8(5) . . ?
C32 C31 C30 129.7(6) . . ?
N4 C19 C18 131.4(5) . . ?
N4 C19 C14 107.6(5) . . ?
C18 C19 C14 120.9(5) . . ?
C38 C39 C40 123.3(7) . . ?
C38 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
N3 C22 C23 112.4(6) . . ?
N3 C22 H22C 109.1 . . ?
C23 C22 H22C 109.1 . . ?
N3 C22 H22D 109.1 . . ?
C23 C22 H22D 109.1 . . ?
H22C C22 H22D 107.9 . . ?
C10 C9 C8 117.4(6) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C28 C27 C26 122.1(7) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C25 C26 C27 121.8(7) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C31 C32 C33 117.5(6) . . ?
C31 C32 H32 121.3 . . ?
C33 C32 H32 121.3 . . ?
C39 C40 C41 119.7(7) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
N1 C8 C9 121.1(6) . . ?
N1 C8 C7 109.8(5) . . ?
C9 C8 C7 129.0(5) . . ?
N2 C7 N3 112.8(5) . . ?
N2 C7 C8 117.2(5) . . ?
N3 C7 C8 130.0(5) . . ?
N1 C12 C11 120.5(6) . . ?
N1 C12 C13 110.5(5) . . ?
C11 C12 C13 129.0(6) . . ?
N5 C13 N4 112.4(5) . . ?
N5 C13 C12 130.3(6) . . ?
N4 C13 C12 117.3(5) . . ?
N9 C36 N10 112.6(5) . . ?
N9 C36 C35 117.6(5) . . ?
N10 C36 C35 129.7(5) . . ?
F24 P4 F20 92.1(6) . . ?
F24 P4 F22 87.6(5) . . ?
F20 P4 F22 179.7(6) . . ?
F24 P4 F19 89.3(5) . . ?
F20 P4 F19 90.3(5) . . ?
F22 P4 F19 89.8(5) . . ?
F24 P4 F23 176.0(5) . . ?
F20 P4 F23 90.7(5) . . ?
F22 P4 F23 89.5(4) . . ?
F19 P4 F23 93.6(5) . . ?
F24 P4 F21 89.3(4) . . ?
F20 P4 F21 89.2(4) . . ?
F22 P4 F21 90.7(4) . . ?
F19 P4 F21 178.5(5) . . ?
F23 P4 F21 87.9(4) . . ?
F33 P6 F36 85.8(7) . . ?
F33 P6 F32 90.4(6) . . ?
F36 P6 F32 91.4(5) . . ?
F33 P6 F34 176.5(7) . . ?
F36 P6 F34 97.5(7) . . ?
F32 P6 F34 90.7(4) . . ?
F33 P6 F35 92.5(7) . . ?
F36 P6 F35 177.3(6) . . ?
F32 P6 F35 90.6(5) . . ?
F34 P6 F35 84.2(6) . . ?
F33 P6 F31 89.9(5) . . ?
F36 P6 F31 88.7(5) . . ?
F32 P6 F31 179.7(5) . . ?
F34 P6 F31 89.0(4) . . ?
F35 P6 F31 89.3(5) . . ?
F27 P5 F28 92.7(5) . . ?
F27 P5 F30 91.2(5) . . ?
F28 P5 F30 175.3(5) . . ?
F27 P5 F25 90.5(5) . . ?
F28 P5 F25 92.2(5) . . ?
F30 P5 F25 90.4(4) . . ?
F27 P5 F26 91.1(4) . . ?
F28 P5 F26 89.2(4) . . ?
F30 P5 F26 88.1(4) . . ?
F25 P5 F26 177.8(4) . . ?
F27 P5 F29 177.9(5) . . ?
F28 P5 F29 89.2(5) . . ?
F30 P5 F29 87.0(5) . . ?
F25 P5 F29 88.3(4) . . ?
F26 P5 F29 90.0(4) . . ?
F16 P3 F14 88.1(3) . . ?
F16 P3 F17 89.7(4) . . ?
F14 P3 F17 89.4(4) . . ?
F16 P3 F18 178.1(3) . . ?
F14 P3 F18 90.1(3) . . ?
F17 P3 F18 90.8(3) . . ?
F16 P3 F15 90.6(4) . . ?
F14 P3 F15 90.9(4) . . ?
F17 P3 F15 179.6(4) . . ?
F18 P3 F15 88.9(3) . . ?
F16 P3 F13 92.2(3) . . ?
F14 P3 F13 179.8(4) . . ?
F17 P3 F13 90.6(3) . . ?
F18 P3 F13 89.6(3) . . ?
F15 P3 F13 89.1(3) . . ?
F4 P1 F2 91.8(5) . . ?
F4 P1 F1 92.8(4) . . ?
F2 P1 F1 175.3(5) . . ?
F4 P1 F3 91.5(4) . . ?
F2 P1 F3 90.7(4) . . ?
F1 P1 F3 90.3(3) . . ?
F4 P1 F5 89.4(4) . . ?
F2 P1 F5 88.7(4) . . ?
F1 P1 F5 90.2(3) . . ?
F3 P1 F5 178.9(4) . . ?
F4 P1 F6 179.2(5) . . ?
F2 P1 F6 88.8(5) . . ?
F1 P1 F6 86.6(4) . . ?
F3 P1 F6 88.8(4) . . ?
F5 P1 F6 90.3(3) . . ?
F9 P2 F12 90.8(3) . . ?
F9 P2 F11 179.1(4) . . ?
F12 P2 F11 90.1(3) . . ?
F9 P2 F7 90.9(3) . . ?
F12 P2 F7 90.3(3) . . ?
F11 P2 F7 89.0(3) . . ?
F9 P2 F8 91.3(4) . . ?
F12 P2 F8 91.1(3) . . ?
F11 P2 F8 88.7(3) . . ?
F7 P2 F8 177.3(3) . . ?
F9 P2 F10 90.4(3) . . ?
F12 P2 F10 178.8(3) . . ?
F11 P2 F10 88.8(3) . . ?
F7 P2 F10 89.9(2) . . ?
F8 P2 F10 88.6(3) . . ?
C54A C45S C54B 60.9(16) . . ?
C54A C45S H45E 109.5 . . ?
C54B C45S H45E 49.4 . . ?
C54A C45S H45F 109.5 . . ?
C54B C45S H45F 133.4 . . ?
H45E C45S H45F 109.5 . . ?
C54A C45S H45G 109.5 . . ?
C54B C45S H45G 116.7 . . ?
H45E C45S H45G 109.5 . . ?
H45F C45S H45G 109.5 . . ?
C54A C45S H45H 168.2 . . ?
C54B C45S H45H 109.5 . . ?
H45E C45S H45H 60.2 . . ?
H45F C45S H45H 71.5 . . ?
H45G C45S H45H 80.5 . . ?
C54A C45S H45I 70.2 . . ?
C54B C45S H45I 109.5 . . ?
H45E C45S H45I 121.7 . . ?
H45F C45S H45I 39.3 . . ?
H45G C45S H45I 125.9 . . ?
H45H C45S H45I 109.5 . . ?
C54A C45S H45J 81.1 . . ?
C54B C45S H45J 109.5 . . ?
H45E C45S H45J 128.4 . . ?
H45F C45S H45J 113.8 . . ?
H45G C45S H45J 29.3 . . ?
H45H C45S H45J 109.5 . . ?
H45I C45S H45J 109.5 . . ?
N43A C54A C45S 175(3) . . ?
C45S C54B N43B 150(2) . . ?
C56A C27S C56B 124(2) . . ?
C56A C27S H27A 109.5 . . ?
C56B C27S H27A 109.7 . . ?
C56A C27S H27C 109.5 . . ?
C56B C27S H27C 18.2 . . ?
H27A C27S H27C 109.5 . . ?
C56A C27S H27D 109.5 . . ?
C56B C27S H27D 93.0 . . ?
H27A C27S H27D 109.5 . . ?
H27C C27S H27D 109.5 . . ?
C56A C27S H27E 72.9 . . ?
C56B C27S H27E 109.5 . . ?
H27A C27S H27E 46.9 . . ?
H27C C27S H27E 95.8 . . ?
H27D C27S H27E 151.3 . . ?
C56A C27S H27F 122.5 . . ?
C56B C27S H27F 109.5 . . ?
H27A C27S H27F 65.5 . . ?
H27C C27S H27F 126.7 . . ?
H27D C27S H27F 44.1 . . ?
H27E C27S H27F 109.5 . . ?
C56A C27S H27G 36.6 . . ?
C56B C27S H27G 109.5 . . ?
H27A C27S H27G 139.6 . . ?
H27C C27S H27G 104.6 . . ?
H27D C27S H27G 77.8 . . ?
H27E C27S H27G 109.5 . . ?
H27F C27S H27G 109.5 . . ?
N25A C56A C27S 169(3) . . ?
N25B C56B C27S 176(3) . . ?
C41S C40S H40A 109.5 . . ?
C41S C40S H40C 109.5 . . ?
H40A C40S H40C 109.5 . . ?
C41S C40S H40D 109.5 . . ?
H40A C40S H40D 109.5 . . ?
H40C C40S H40D 109.5 . . ?
N30S C41S C40S 177.0(16) . . ?
C53S C50S H50A 109.5 . . ?
C53S C50S H50B 109.5 . . ?
H50A C50S H50B 109.5 . . ?
C53S C50S H50C 109.5 . . ?
H50A C50S H50C 109.5 . . ?
H50B C50S H50C 109.5 . . ?
N55S C53S C50S 174(3) . . ?
N47S C49S C54S 173(2) . . ?
C49S C54S H54A 109.5 . . ?
C49S C54S H54B 109.5 . . ?
H54A C54S H54B 109.5 . . ?
C49S C54S H54C 109.5 . . ?
H54A C54S H54C 109.5 . . ?
H54B C54S H54C 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C2S C3S 176.2(17) . . ?
N80A C80A C81A 166(5) . . ?
N80B C80B C81B 155(5) . . ?
C80B C81B H81D 109.5 . . ?
C80B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
C80B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
N7S C8S C9S 175.6(19) . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N10S C11S C12S 170(4) . . ?
N13S C14S C15S 152(3) . . ?
C14S C15S H15A 109.5 . . ?
C14S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
C14S C15S H15D 109.5 . . ?
H15A C15S H15D 109.5 . . ?
H15C C15S H15D 109.5 . . ?
N16S C17S C18S 176.1(15) . . ?
C17S C18S H18A 109.5 . . ?
C17S C18S H18C 109.5 . . ?
H18A C18S H18C 109.5 . . ?
C17S C18S H18D 109.5 . . ?
H18A C18S H18D 109.5 . . ?
H18C C18S H18D 109.5 . . ?
N19S C20S C21S 168(4) . . ?
C20S C21S H21G 109.5 . . ?
C20S C21S H21H 109.5 . . ?
H21G C21S H21H 109.5 . . ?
C20S C21S H21I 109.5 . . ?
H21G C21S H21I 109.5 . . ?
H21H C21S H21I 109.5 . . ?
N22S C23S C24S 179(2) . . ?
C23S C24S H24A 109.5 . . ?
C23S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
C23S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1542322'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H27 Cr N9, 3(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C45 H36 Cr F18 N12 P3'
_chemical_formula_weight         1231.77

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.7176(5)
_cell_length_b                   43.7623(13)
_cell_length_c                   9.3910(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.712(4)
_cell_angle_gamma                90.00
_cell_volume                     5098.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7176
_cell_measurement_theta_min      4.6470
_cell_measurement_theta_max      72.4580

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3558
_exptl_crystal_size_mid          0.0974
_exptl_crystal_size_min          0.0273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2484
_exptl_absorpt_coefficient_mu    3.770
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            18695
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         72.54
_reflns_number_total             9847
_reflns_number_gt                7875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0690P)²+6.2520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9847
_refine_ls_number_parameters     715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.63710(4) 0.632669(11) 0.21633(5) 0.02690(13) Uani 1 1 d . . .
N1 N 0.5228(2) 0.60586(6) 0.2814(3) 0.0300(5) Uani 1 1 d . . .
N2 N 0.5139(2) 0.66144(6) 0.1929(3) 0.0312(5) Uani 1 1 d . . .
N3 N 0.6993(2) 0.67102(6) 0.1372(3) 0.0344(6) Uani 1 1 d . . .
N4 N 0.6196(2) 0.61203(6) 0.0164(3) 0.0296(5) Uani 1 1 d . . .
N5 N 0.7630(2) 0.60421(6) 0.2514(3) 0.0278(5) Uani 1 1 d . . .
N6 N 0.7097(2) 0.64315(6) 0.4287(3) 0.0309(5) Uani 1 1 d . . .
N7 N 0.9250(2) 0.56399(6) 0.3064(3) 0.0312(5) Uani 1 1 d . . .
N8 N 0.7484(2) 0.52010(6) 0.0357(3) 0.0373(6) Uani 1 1 d . . .
N9 N 1.0622(2) 0.62124(7) 0.5320(3) 0.0429(7) Uani 1 1 d . . .
C1 C 0.5333(3) 0.57653(8) 0.3226(4) 0.0377(7) Uani 1 1 d . . .
H1 H 0.5995 0.5663 0.3237 0.045 Uiso 1 1 calc R . .
C2 C 0.4502(3) 0.56051(9) 0.3639(4) 0.0468(9) Uani 1 1 d . . .
H2 H 0.4599 0.5398 0.3935 0.056 Uiso 1 1 calc R . .
C3 C 0.3542(3) 0.57503(9) 0.3614(4) 0.0491(9) Uani 1 1 d . . .
H3 H 0.2964 0.5643 0.3878 0.059 Uiso 1 1 calc R . .
C4 C 0.3422(3) 0.60538(9) 0.3201(4) 0.0439(8) Uani 1 1 d . . .
H4 H 0.2767 0.6159 0.3197 0.053 Uiso 1 1 calc R . .
C5 C 0.4268(3) 0.62025(8) 0.2795(3) 0.0334(7) Uani 1 1 d . . .
C6 C 0.4229(3) 0.65240(8) 0.2322(4) 0.0353(7) Uani 1 1 d . . .
C7 C 0.3392(3) 0.67283(9) 0.2287(5) 0.0496(9) Uani 1 1 d . . .
H7 H 0.2749 0.6666 0.2564 0.059 Uiso 1 1 calc R . .
C8 C 0.3516(3) 0.70244(9) 0.1840(5) 0.0586(11) Uani 1 1 d . . .
H8 H 0.2952 0.7168 0.1812 0.070 Uiso 1 1 calc R . .
C9 C 0.4455(3) 0.71146(8) 0.1431(5) 0.0523(10) Uani 1 1 d . . .
H9 H 0.4538 0.7318 0.1121 0.063 Uiso 1 1 calc R . .
C10 C 0.5263(3) 0.69027(7) 0.1485(4) 0.0382(7) Uani 1 1 d . . .
C11 C 0.6323(3) 0.69553(7) 0.1145(4) 0.0398(7) Uani 1 1 d . . .
C12 C 0.6644(4) 0.72290(9) 0.0635(5) 0.0556(10) Uani 1 1 d . . .
H12 H 0.6176 0.7401 0.0504 0.067 Uiso 1 1 calc R . .
C13 C 0.7652(4) 0.72501(10) 0.0319(5) 0.0648(12) Uani 1 1 d . . .
H13 H 0.7881 0.7436 -0.0041 0.078 Uiso 1 1 calc R . .
C14 C 0.8315(4) 0.70004(10) 0.0531(5) 0.0569(11) Uani 1 1 d . . .
H14 H 0.9007 0.7011 0.0307 0.068 Uiso 1 1 calc R . .
C15 C 0.7976(3) 0.67338(9) 0.1072(4) 0.0444(8) Uani 1 1 d . . .
H15 H 0.8448 0.6563 0.1235 0.053 Uiso 1 1 calc R . .
C16 C 0.5489(3) 0.62081(7) -0.1046(4) 0.0360(7) Uani 1 1 d . . .
H16 H 0.4959 0.6356 -0.0968 0.043 Uiso 1 1 calc R . .
C17 C 0.5510(3) 0.60889(8) -0.2405(4) 0.0404(8) Uani 1 1 d . . .
H17 H 0.4995 0.6151 -0.3248 0.049 Uiso 1 1 calc R . .
C18 C 0.6301(3) 0.58765(8) -0.2509(4) 0.0410(8) Uani 1 1 d . . .
H18 H 0.6348 0.5797 -0.3434 0.049 Uiso 1 1 calc R . .
C19 C 0.7019(3) 0.57814(7) -0.1259(3) 0.0344(7) Uani 1 1 d . . .
H19 H 0.7559 0.5635 -0.1321 0.041 Uiso 1 1 calc R . .
C20 C 0.6947(2) 0.59000(7) 0.0077(3) 0.0294(6) Uani 1 1 d . . .
C21 C 0.7681(2) 0.58322(7) 0.1485(3) 0.0276(6) Uani 1 1 d . . .
C22 C 0.8354(2) 0.60622(7) 0.3801(3) 0.0293(6) Uani 1 1 d . . .
C23 C 0.8019(2) 0.62705(7) 0.4853(3) 0.0318(6) Uani 1 1 d . . .
C24 C 0.8519(3) 0.62959(9) 0.6311(4) 0.0399(8) Uani 1 1 d . . .
H24 H 0.9138 0.6176 0.6708 0.048 Uiso 1 1 calc R . .
C25 C 0.8108(3) 0.64976(10) 0.7185(4) 0.0492(9) Uani 1 1 d . . .
H25 H 0.8443 0.6518 0.8189 0.059 Uiso 1 1 calc R . .
C26 C 0.7208(3) 0.66699(9) 0.6590(4) 0.0467(9) Uani 1 1 d . . .
H26 H 0.6933 0.6815 0.7168 0.056 Uiso 1 1 calc R . .
C27 C 0.6719(3) 0.66274(8) 0.5148(4) 0.0384(7) Uani 1 1 d . . .
H27 H 0.6087 0.6741 0.4746 0.046 Uiso 1 1 calc R . .
C28 C 0.8449(2) 0.55944(7) 0.1904(3) 0.0289(6) Uani 1 1 d . . .
C29 C 0.8420(3) 0.52869(7) 0.1226(3) 0.0321(6) Uani 1 1 d . . .
C30 C 0.9320(3) 0.50992(8) 0.1604(4) 0.0424(8) Uani 1 1 d . . .
H30 H 0.9970 0.5171 0.2215 0.051 Uiso 1 1 calc R . .
C31 C 0.9236(4) 0.48029(9) 0.1057(5) 0.0530(10) Uani 1 1 d . . .
H31 H 0.9826 0.4666 0.1308 0.064 Uiso 1 1 calc R . .
C32 C 0.8290(4) 0.47111(8) 0.0150(5) 0.0534(10) Uani 1 1 d . . .
H32 H 0.8214 0.4510 -0.0242 0.064 Uiso 1 1 calc R . .
C33 C 0.7448(3) 0.49181(8) -0.0181(4) 0.0452(8) Uani 1 1 d . . .
H33 H 0.6803 0.4855 -0.0832 0.054 Uiso 1 1 calc R . .
C34 C 0.9282(2) 0.58765(7) 0.3962(3) 0.0300(6) Uani 1 1 d . . .
C35 C 1.0311(2) 0.59219(8) 0.5040(3) 0.0341(7) Uani 1 1 d . . .
C36 C 1.0911(3) 0.56715(9) 0.5635(4) 0.0420(8) Uani 1 1 d . . .
H36 H 1.0665 0.5470 0.5382 0.050 Uiso 1 1 calc R . .
C37 C 1.1884(3) 0.57236(11) 0.6612(4) 0.0524(10) Uani 1 1 d . . .
H37 H 1.2311 0.5557 0.7063 0.063 Uiso 1 1 calc R . .
C38 C 1.2218(3) 0.60189(12) 0.6915(5) 0.0572(11) Uani 1 1 d . . .
H38 H 1.2882 0.6060 0.7580 0.069 Uiso 1 1 calc R . .
C39 C 1.1579(3) 0.62559(11) 0.6244(5) 0.0545(10) Uani 1 1 d . . .
H39 H 1.1829 0.6459 0.6445 0.065 Uiso 1 1 calc R . .
P3 P 0.76426(8) 0.51834(2) 0.54984(11) 0.0440(2) Uani 1 1 d . . .
F13 F 0.8828(2) 0.51477(7) 0.5228(3) 0.0694(7) Uani 1 1 d . . .
F14 F 0.6452(2) 0.52227(7) 0.5773(4) 0.0792(9) Uani 1 1 d . . .
F15 F 0.7198(3) 0.52355(11) 0.3810(3) 0.1034(12) Uani 1 1 d . . .
F16 F 0.7481(4) 0.48374(7) 0.5381(7) 0.164(3) Uani 1 1 d . . .
F17 F 0.8097(3) 0.51750(14) 0.7179(4) 0.139(2) Uani 1 1 d . . .
F18 F 0.7756(3) 0.55467(7) 0.5549(5) 0.1077(13) Uani 1 1 d . . .
P2 P 0.58894(8) 0.30430(2) 0.32702(13) 0.0486(2) Uani 1 1 d . . .
F7 F 0.6472(2) 0.32427(7) 0.2236(4) 0.0791(8) Uani 1 1 d . . .
F8 F 0.6023(3) 0.27483(6) 0.2338(4) 0.0933(11) Uani 1 1 d . . .
F9 F 0.5247(3) 0.28541(6) 0.4249(4) 0.0853(10) Uani 1 1 d . . .
F10 F 0.5722(2) 0.33408(6) 0.4171(3) 0.0710(7) Uani 1 1 d . . .
F11 F 0.4780(2) 0.31194(8) 0.2137(3) 0.0794(8) Uani 1 1 d . . .
F12 F 0.6989(3) 0.29805(11) 0.4350(5) 0.1196(15) Uani 1 1 d . . .
P1 P 0.93763(8) 0.37947(2) 0.95520(11) 0.0452(2) Uani 1 1 d . . .
F1 F 0.9664(3) 0.40048(8) 1.0975(3) 0.0886(10) Uani 1 1 d . . .
F2 F 0.9718(2) 0.35005(7) 1.0537(4) 0.0985(12) Uani 1 1 d . . .
F3 F 0.9062(3) 0.35843(7) 0.8144(4) 0.0828(9) Uani 1 1 d . . .
F4 F 0.9034(2) 0.40868(6) 0.8561(3) 0.0689(7) Uani 1 1 d . . .
F5 F 0.8170(2) 0.37617(8) 0.9776(3) 0.0774(8) Uani 1 1 d . . .
F6 F 1.0580(2) 0.38241(6) 0.9349(4) 0.0791(9) Uani 1 1 d . . .
N12 N 0.4368(4) 0.56256(12) 0.9847(5) 0.0888(16) Uani 1 1 d . . .
C44 C 0.4518(4) 0.54473(12) 0.9037(5) 0.0618(12) Uani 1 1 d . . .
C45 C 0.4696(4) 0.52170(13) 0.8004(7) 0.0794(15) Uani 1 1 d . . .
H45A H 0.4382 0.5023 0.8220 0.119 Uiso 1 1 calc R . .
H45B H 0.5472 0.5191 0.8084 0.119 Uiso 1 1 calc R . .
H45C H 0.4356 0.5282 0.7011 0.119 Uiso 1 1 calc R . .
N11 N 0.9165(4) 0.26869(11) -0.0547(6) 0.0868(14) Uani 1 1 d . . .
C42 C 0.8994(5) 0.27847(14) 0.0522(7) 0.0788(16) Uani 1 1 d . . .
C43 C 0.8787(8) 0.2903(2) 0.1835(9) 0.135(3) Uani 1 1 d . . .
H43A H 0.8021 0.2955 0.1690 0.203 Uiso 1 1 calc R . .
H43B H 0.9222 0.3087 0.2116 0.203 Uiso 1 1 calc R . .
H43C H 0.8975 0.2749 0.2608 0.203 Uiso 1 1 calc R . .
N10 N -0.1434(4) 0.70726(10) 0.4377(6) 0.0808(13) Uani 1 1 d . . .
C40 C -0.0590(4) 0.70196(9) 0.4235(5) 0.0577(11) Uani 1 1 d . . .
C41 C 0.0462(4) 0.69442(12) 0.3984(6) 0.0737(14) Uani 1 1 d . . .
H41A H 0.1021 0.7026 0.4783 0.111 Uiso 1 1 calc R . .
H41B H 0.0542 0.7034 0.3058 0.111 Uiso 1 1 calc R . .
H41C H 0.0535 0.6722 0.3941 0.111 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
Cr1 N2 1.984(3) . ?
Cr1 N5 1.998(2) . ?
Cr1 N4 2.051(3) . ?
Cr1 N6 2.057(3) . ?
Cr1 N1 2.062(3) . ?
Cr1 N3 2.062(3) . ?
N1 C1 1.339(4) . ?
N1 C5 1.370(4) . ?
N2 C10 1.349(4) . ?
N2 C6 1.349(4) . ?
N3 C15 1.346(5) . ?
N3 C11 1.357(4) . ?
N4 C16 1.341(4) . ?
N4 C20 1.372(4) . ?
N5 C21 1.345(4) . ?
N5 C22 1.352(4) . ?
N6 C27 1.339(4) . ?
N6 C23 1.371(4) . ?
N7 C34 1.330(4) . ?
N7 C28 1.333(4) . ?
N8 C33 1.334(4) . ?
N8 C29 1.341(4) . ?
N9 C35 1.341(5) . ?
N9 C39 1.344(5) . ?
C1 C2 1.393(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.473(5) . ?
C6 C7 1.385(5) . ?
C7 C8 1.382(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.470(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.380(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.471(4) . ?
C21 C28 1.422(4) . ?
C22 C34 1.413(4) . ?
C22 C23 1.475(4) . ?
C23 C24 1.381(5) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.486(4) . ?
C29 C30 1.389(5) . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.481(4) . ?
C35 C36 1.381(5) . ?
C36 C37 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
P3 F16 1.529(3) . ?
P3 F17 1.557(4) . ?
P3 F15 1.579(3) . ?
P3 F13 1.591(2) . ?
P3 F18 1.596(3) . ?
P3 F14 1.600(3) . ?
P2 F12 1.560(3) . ?
P2 F8 1.589(3) . ?
P2 F9 1.589(3) . ?
P2 F10 1.593(3) . ?
P2 F7 1.604(3) . ?
P2 F11 1.605(3) . ?
P1 F4 1.584(3) . ?
P1 F3 1.588(3) . ?
P1 F6 1.589(2) . ?
P1 F2 1.589(3) . ?
P1 F1 1.597(3) . ?
P1 F5 1.601(3) . ?
N12 C44 1.135(7) . ?
C44 C45 1.451(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N11 C42 1.155(7) . ?
C42 C43 1.414(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N10 C40 1.134(6) . ?
C40 C41 1.447(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
N2 Cr1 N5 176.91(11) . . ?
N2 Cr1 N4 104.72(11) . . ?
N5 Cr1 N4 78.35(10) . . ?
N2 Cr1 N6 98.10(10) . . ?
N5 Cr1 N6 78.85(10) . . ?
N4 Cr1 N6 157.08(11) . . ?
N2 Cr1 N1 78.65(11) . . ?
N5 Cr1 N1 100.84(10) . . ?
N4 Cr1 N1 94.53(10) . . ?
N6 Cr1 N1 92.01(10) . . ?
N2 Cr1 N3 78.44(11) . . ?
N5 Cr1 N3 102.10(11) . . ?
N4 Cr1 N3 90.10(10) . . ?
N6 Cr1 N3 92.39(11) . . ?
N1 Cr1 N3 157.06(11) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Cr1 126.8(2) . . ?
C5 N1 Cr1 114.7(2) . . ?
C10 N2 C6 121.6(3) . . ?
C10 N2 Cr1 119.0(2) . . ?
C6 N2 Cr1 119.2(2) . . ?
C15 N3 C11 119.1(3) . . ?
C15 N3 Cr1 125.9(2) . . ?
C11 N3 Cr1 115.0(2) . . ?
C16 N4 C20 119.8(3) . . ?
C16 N4 Cr1 124.5(2) . . ?
C20 N4 Cr1 115.3(2) . . ?
C21 N5 C22 123.8(3) . . ?
C21 N5 Cr1 118.1(2) . . ?
C22 N5 Cr1 118.1(2) . . ?
C27 N6 C23 119.0(3) . . ?
C27 N6 Cr1 125.8(2) . . ?
C23 N6 Cr1 115.1(2) . . ?
C34 N7 C28 123.1(3) . . ?
C33 N8 C29 116.3(3) . . ?
C35 N9 C39 116.6(3) . . ?
N1 C1 C2 122.0(3) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 114.5(3) . . ?
C4 C5 C6 123.8(3) . . ?
N2 C6 C7 120.4(3) . . ?
N2 C6 C5 112.8(3) . . ?
C7 C6 C5 126.8(3) . . ?
C8 C7 C6 118.3(4) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 120.2(3) . . ?
N2 C10 C11 112.9(3) . . ?
C9 C10 C11 126.8(3) . . ?
N3 C11 C12 121.0(4) . . ?
N3 C11 C10 114.6(3) . . ?
C12 C11 C10 124.4(4) . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.5(4) . . ?
N3 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N4 C16 C17 121.8(3) . . ?
N4 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N4 C20 C19 120.3(3) . . ?
N4 C20 C21 113.6(3) . . ?
C19 C20 C21 125.8(3) . . ?
N5 C21 C28 116.1(3) . . ?
N5 C21 C20 112.8(3) . . ?
C28 C21 C20 131.1(3) . . ?
N5 C22 C34 116.5(3) . . ?
N5 C22 C23 113.5(3) . . ?
C34 C22 C23 129.9(3) . . ?
N6 C23 C24 120.7(3) . . ?
N6 C23 C22 114.0(3) . . ?
C24 C23 C22 125.1(3) . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N6 C27 C26 122.5(3) . . ?
N6 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
N7 C28 C21 118.1(3) . . ?
N7 C28 C29 115.3(3) . . ?
C21 C28 C29 126.4(3) . . ?
N8 C29 C30 124.1(3) . . ?
N8 C29 C28 116.7(3) . . ?
C30 C29 C28 119.0(3) . . ?
C29 C30 C31 117.7(4) . . ?
C29 C30 H30 121.1 . . ?
C31 C30 H30 121.1 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
N8 C33 C32 124.2(4) . . ?
N8 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
N7 C34 C22 118.1(3) . . ?
N7 C34 C35 115.9(3) . . ?
C22 C34 C35 126.0(3) . . ?
N9 C35 C36 124.1(3) . . ?
N9 C35 C34 116.1(3) . . ?
C36 C35 C34 119.8(3) . . ?
C35 C36 C37 118.0(4) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 119.3(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
N9 C39 C38 123.1(4) . . ?
N9 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
F16 P3 F17 93.7(3) . . ?
F16 P3 F15 93.3(3) . . ?
F17 P3 F15 173.0(3) . . ?
F16 P3 F13 90.47(18) . . ?
F17 P3 F13 90.31(19) . . ?
F15 P3 F13 89.82(17) . . ?
F16 P3 F18 176.9(3) . . ?
F17 P3 F18 89.0(3) . . ?
F15 P3 F18 84.1(2) . . ?
F13 P3 F18 91.14(17) . . ?
F16 P3 F14 90.08(18) . . ?
F17 P3 F14 89.6(2) . . ?
F15 P3 F14 90.22(18) . . ?
F13 P3 F14 179.45(18) . . ?
F18 P3 F14 88.32(17) . . ?
F12 P2 F8 91.5(2) . . ?
F12 P2 F9 91.9(2) . . ?
F8 P2 F9 91.56(16) . . ?
F12 P2 F10 90.2(2) . . ?
F8 P2 F10 178.3(2) . . ?
F9 P2 F10 88.44(16) . . ?
F12 P2 F7 91.3(2) . . ?
F8 P2 F7 89.37(17) . . ?
F9 P2 F7 176.6(2) . . ?
F10 P2 F7 90.54(16) . . ?
F12 P2 F11 177.7(2) . . ?
F8 P2 F11 89.3(2) . . ?
F9 P2 F11 90.18(19) . . ?
F10 P2 F11 88.94(17) . . ?
F7 P2 F11 86.60(17) . . ?
F4 P1 F3 89.58(18) . . ?
F4 P1 F6 90.65(15) . . ?
F3 P1 F6 91.13(18) . . ?
F4 P1 F2 179.7(2) . . ?
F3 P1 F2 90.1(2) . . ?
F6 P1 F2 89.32(17) . . ?
F4 P1 F1 90.55(18) . . ?
F3 P1 F1 178.61(19) . . ?
F6 P1 F1 90.26(19) . . ?
F2 P1 F1 89.8(2) . . ?
F4 P1 F5 90.14(16) . . ?
F3 P1 F5 89.07(17) . . ?
F6 P1 F5 179.19(19) . . ?
F2 P1 F5 89.90(18) . . ?
F1 P1 F5 89.54(18) . . ?
N12 C44 C45 179.2(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N11 C42 C43 179.7(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N10 C40 C41 177.1(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_compound12
_database_code_depnum_ccdc_archive 'CCDC 1542326'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_audit_creation_date             2016-02-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 Cl6 Cr2 N6'
_chemical_formula_sum            'C30 H20 Cl6 Cr2 N6'
_chemical_formula_weight         781.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H20 Cl6 Cr2 N6'
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'
Cl Cl 0.3639 0.7018 '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'
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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'

_cell_length_a                   13.61144(9)
_cell_length_b                   13.61144(9)
_cell_length_c                   24.0699(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4459.46(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22489
_cell_measurement_temperature    179.9(3)
_cell_measurement_theta_max      73.2230
_cell_measurement_theta_min      4.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.516
_exptl_absorpt_correction_T_max  0.505
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.2849
_exptl_crystal_size_mid          0.2198
_exptl_crystal_size_min          0.1444
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40446
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.352
_diffrn_reflns_theta_min         3.731
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00   60.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365 -130.0000  164.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   80.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000   30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega  140.00  176.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega  127.00  153.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   43.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499 -111.0000 -120.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega -105.00  -67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365 -140.0000   -8.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega -118.00  -79.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -99.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega -122.00  -82.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -99.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega -116.00  -69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -57.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega  -36.00   -2.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   77.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega  -62.00  -13.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -38.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 12 omega  -44.00  -19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -57.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00   72.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 15 omega  153.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega  111.00  141.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 17 omega   77.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   79.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   84.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   30.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
 20 omega   74.00  100.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  145.00  175.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 22 omega   74.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   30.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 23 omega   77.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   74.00  100.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega -121.00  -86.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -99.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
 26 omega  -86.00  -52.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   19.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 27 omega    2.00   36.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   19.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 28 omega  -27.00   -1.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   19.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   12.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365  -99.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 30 omega    4.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365  -99.0000  -30.0000 65

#__ type_ start__ end____ width___ exp.time_
 31 omega   69.00  127.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365  178.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 32 omega  115.00  147.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  178.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 33 omega   75.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   30.00  141.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -77.0000  -60.0000 111

#__ type_ start__ end____ width___ exp.time_
 35 omega   74.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499 -111.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 36 omega   68.00  116.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499 -111.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 37 omega   33.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
 38 omega   32.00   58.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499 -111.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   29.00  147.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000 -180.0000 118

#__ type_ start__ end____ width___ exp.time_
 40 omega  102.00  154.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 41 omega   43.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000 -180.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1062101000
_diffrn_orient_matrix_UB_12      -0.0322474000
_diffrn_orient_matrix_UB_13      0.0126514000
_diffrn_orient_matrix_UB_21      -0.0390653000
_diffrn_orient_matrix_UB_22      0.0929417000
_diffrn_orient_matrix_UB_23      -0.0290584000
_diffrn_orient_matrix_UB_31      -0.0037808000
_diffrn_orient_matrix_UB_32      -0.0558972000
_diffrn_orient_matrix_UB_33      -0.0555962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4242
_reflns_number_total             4468
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;

 A very large hole (around 1700 A^3)is present in the structure.
 The squeeze/bypass procedure as implemented in Platon was used to take care of the disordered solvent present in this hole, which could not
 be modelled otherwise)  504.7 electrons were found in each hole, which correspond to about 4 acetone molecule per formula unit (Z=4)
R before squeezing : R1 0.0788 and wR2 0.22756 (all data)
R after squeezing   R1 0.0388   wR2  =.0917 (all data)
 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, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_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         0.217
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.


;
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.060
_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)+(0.0495P)²+1.5267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.987(8) 0.013(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C18(H18), C7(H7), C6(H6), C5(H5), C16(H16), C0AA(H0AA),
 C12(H12), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.85824(4) 0.66451(4) 0.66157(2) 0.04136(16) Uani 1 1 d . . . . .
Cl3 Cl 0.94728(9) 0.66480(9) 0.74322(5) 0.0693(3) Uani 1 1 d . . . . .
Cl2 Cl 0.76128(7) 0.65096(6) 0.58174(4) 0.0458(2) Uani 1 1 d . . . . .
Cl1 Cl 0.96022(8) 0.77644(8) 0.62055(5) 0.0649(3) Uani 1 1 d . . . . .
N2 N 0.7660(2) 0.5687(2) 0.69679(12) 0.0388(6) Uani 1 1 d . . . . .
N3 N 0.9243(2) 0.5316(2) 0.64223(13) 0.0433(7) Uani 1 1 d . . . . .
N1 N 0.7535(3) 0.7572(2) 0.69727(12) 0.0464(7) Uani 1 1 d . . . . .
C15 C 0.9179(2) 0.3579(3) 0.65728(15) 0.0424(7) Uani 1 1 d . . . . .
H15 H 0.8855 0.3024 0.6726 0.051 Uiso 1 1 calc R . . . .
C1AA C 0.6852(3) 0.6017(2) 0.72098(15) 0.0423(7) Uani 1 1 d . . . . .
C17 C 1.0491(3) 0.4291(3) 0.60591(19) 0.0581(10) Uani 1 1 d . . . . .
H17 H 1.1088 0.4231 0.5857 0.070 Uiso 1 1 calc R . . . .
C18 C 1.0073(3) 0.5197(3) 0.61322(17) 0.0534(10) Uani 1 1 d . . . . .
H18 H 1.0380 0.5757 0.5972 0.064 Uiso 1 1 calc R . . . .
C13 C 0.7866(2) 0.4728(2) 0.69271(14) 0.0359(7) Uani 1 1 d . . . . .
C7 C 0.6009(4) 0.7612(3) 0.74721(18) 0.0607(11) Uani 1 1 d . . . . .
H7 H 0.5476 0.7268 0.7637 0.073 Uiso 1 1 calc R . . . .
C6 C 0.6039(4) 0.8640(3) 0.74742(18) 0.0646(12) Uani 1 1 d . . . . .
H6 H 0.5526 0.9009 0.7642 0.078 Uiso 1 1 calc R . . . .
C5 C 0.6823(4) 0.9109(3) 0.72286(18) 0.0654(13) Uani 1 1 d . . . . .
H5 H 0.6861 0.9806 0.7232 0.079 Uiso 1 1 calc R . . . .
C11 C 0.6354(2) 0.4364(2) 0.73887(14) 0.0364(6) Uani 1 1 d . . . . .
C8 C 0.6778(3) 0.7112(3) 0.72231(15) 0.0473(8) Uani 1 1 d . . . . .
C16 C 1.0052(3) 0.3469(3) 0.62766(18) 0.0520(9) Uani 1 1 d . . . . .
H16 H 1.0337 0.2838 0.6226 0.062 Uiso 1 1 calc R . . . .
C0AA C 0.7554(4) 0.8565(3) 0.69778(16) 0.0546(10) Uani 1 1 d . . . . .
H0AA H 0.8085 0.8897 0.6804 0.065 Uiso 1 1 calc R . . . .
C12 C 0.7212(2) 0.4040(2) 0.71389(14) 0.0357(6) Uani 1 1 d . . . . .
H12 H 0.7351 0.3357 0.7113 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6166(3) 0.5371(2) 0.74260(16) 0.0433(8) Uani 1 1 d . . . . .
H10 H 0.5582 0.5607 0.7596 0.052 Uiso 1 1 calc R . . . .
C14 C 0.8796(2) 0.4512(2) 0.66388(14) 0.0383(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 Cl3 2.3090(11) . ?
Cr1 Cl2 2.3384(10) . ?
Cr1 Cl1 2.2853(10) . ?
Cr1 N2 1.999(3) . ?
Cr1 N3 2.073(3) . ?
Cr1 N1 2.089(4) . ?
N2 C1AA 1.323(5) . ?
N2 C13 1.338(4) . ?
N3 C18 1.338(5) . ?
N3 C14 1.357(4) . ?
N1 C8 1.347(5) . ?
N1 C0AA 1.352(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C15 C14 1.382(5) . ?
C1AA C8 1.495(5) . ?
C1AA C10 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(6) . ?
C17 C16 1.372(6) . ?
C18 H18 0.9500 . ?
C13 C12 1.389(4) . ?
C13 C14 1.474(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.399(6) . ?
C7 C8 1.385(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.377(7) . ?
C5 H5 0.9500 . ?
C5 C0AA 1.379(7) . ?
C11 C11 1.482(6) 8_666 ?
C11 C12 1.386(5) . ?
C11 C10 1.397(4) . ?
C16 H16 0.9500 . ?
C0AA H0AA 0.9500 . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cr1 Cl2 174.75(4) . . ?
Cl1 Cr1 Cl3 92.74(4) . . ?
Cl1 Cr1 Cl2 92.31(4) . . ?
N2 Cr1 Cl3 88.26(9) . . ?
N2 Cr1 Cl2 86.71(9) . . ?
N2 Cr1 Cl1 178.50(9) . . ?
N2 Cr1 N3 78.36(12) . . ?
N2 Cr1 N1 77.93(12) . . ?
N3 Cr1 Cl3 87.99(9) . . ?
N3 Cr1 Cl2 89.51(9) . . ?
N3 Cr1 Cl1 102.79(9) . . ?
N3 Cr1 N1 156.27(11) . . ?
N1 Cr1 Cl3 90.40(9) . . ?
N1 Cr1 Cl2 90.02(9) . . ?
N1 Cr1 Cl1 100.94(9) . . ?
C1AA N2 Cr1 119.2(2) . . ?
C1AA N2 C13 122.5(3) . . ?
C13 N2 Cr1 118.3(2) . . ?
C18 N3 Cr1 126.1(3) . . ?
C18 N3 C14 118.8(3) . . ?
C14 N3 Cr1 115.1(2) . . ?
C8 N1 Cr1 115.2(2) . . ?
C8 N1 C0AA 118.4(4) . . ?
C0AA N1 Cr1 126.5(3) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.7(3) . . ?
N2 C1AA C8 113.8(3) . . ?
N2 C1AA C10 120.7(3) . . ?
C10 C1AA C8 125.5(4) . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
N3 C18 C17 121.8(3) . . ?
N3 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N2 C13 C12 119.8(3) . . ?
N2 C13 C14 114.2(3) . . ?
C12 C13 C14 126.0(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C8 C7 C6 118.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.0(5) . . ?
C5 C6 H6 120.5 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C0AA 119.9(4) . . ?
C0AA C5 H5 120.1 . . ?
C12 C11 C11 120.2(2) . 8_666 ?
C12 C11 C10 119.6(3) . . ?
C10 C11 C11 120.2(2) . 8_666 ?
N1 C8 C1AA 113.7(4) . . ?
N1 C8 C7 122.9(4) . . ?
C7 C8 C1AA 123.4(4) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
N1 C0AA C5 121.8(4) . . ?
N1 C0AA H0AA 119.1 . . ?
C5 C0AA H0AA 119.1 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C11 C12 H12 120.5 . . ?
C1AA C10 C11 118.4(3) . . ?
C1AA C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N3 C14 C15 121.9(3) . . ?
N3 C14 C13 113.9(3) . . ?
C15 C14 C13 124.2(3) . . ?

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 N2 C1AA C8 -4.6(4) . . . . ?
Cr1 N2 C1AA C10 175.8(3) . . . . ?
Cr1 N2 C13 C12 -176.3(2) . . . . ?
Cr1 N2 C13 C14 2.6(4) . . . . ?
Cr1 N3 C18 C17 175.2(3) . . . . ?
Cr1 N3 C14 C15 -176.3(3) . . . . ?
Cr1 N3 C14 C13 5.7(4) . . . . ?
Cr1 N1 C8 C1AA 1.6(4) . . . . ?
Cr1 N1 C8 C7 -178.8(3) . . . . ?
Cr1 N1 C0AA C5 -179.7(3) . . . . ?
N2 C1AA C8 N1 1.7(5) . . . . ?
N2 C1AA C8 C7 -177.9(4) . . . . ?
N2 C1AA C10 C11 0.8(6) . . . . ?
N2 C13 C12 C11 0.1(5) . . . . ?
N2 C13 C14 N3 -5.4(4) . . . . ?
N2 C13 C14 C15 176.7(3) . . . . ?
C1AA N2 C13 C12 0.6(5) . . . . ?
C1AA N2 C13 C14 179.5(3) . . . . ?
C18 N3 C14 C15 0.7(5) . . . . ?
C18 N3 C14 C13 -177.3(3) . . . . ?
C18 C17 C16 C15 -0.2(7) . . . . ?
C13 N2 C1AA C8 178.6(3) . . . . ?
C13 N2 C1AA C10 -1.1(5) . . . . ?
C7 C6 C5 C0AA 1.1(7) . . . . ?
C6 C7 C8 N1 -1.7(7) . . . . ?
C6 C7 C8 C1AA 177.8(4) . . . . ?
C6 C5 C0AA N1 -1.2(7) . . . . ?
C11 C11 C12 C13 179.1(3) 8_666 . . . ?
C11 C11 C10 C1AA -179.6(4) 8_666 . . . ?
C8 N1 C0AA C5 -0.2(6) . . . . ?
C8 C1AA C10 C11 -178.8(4) . . . . ?
C8 C7 C6 C5 0.3(7) . . . . ?
C16 C15 C14 N3 0.3(6) . . . . ?
C16 C15 C14 C13 178.1(3) . . . . ?
C16 C17 C18 N3 1.2(7) . . . . ?
C0AA N1 C8 C1AA -177.9(3) . . . . ?
C0AA N1 C8 C7 1.7(6) . . . . ?
C12 C13 C14 N3 173.4(3) . . . . ?
C12 C13 C14 C15 -4.6(5) . . . . ?
C12 C11 C10 C1AA 0.0(5) . . . . ?
C10 C1AA C8 N1 -178.6(4) . . . . ?
C10 C1AA C8 C7 1.8(7) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C14 N3 C18 C17 -1.4(6) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C14 C13 C12 C11 -178.6(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-1 0 1 0.1169 -1.0003 -0.0011 1.0010 0.1189 0.0099 -0.0518
1 1 2 0.1114 0.9989 0.9976 1.9994 -0.1130 -0.0044 -0.1707
1 0 -1 0.1141 1.0003 0.0011 -1.0010 -0.1189 -0.0099 0.0518
-1 0 -1 0.0696 -0.9997 0.0006 -1.0001 0.0935 0.0682 0.0593
0 0 -1 0.0543 0.0003 0.0009 -1.0006 -0.0127 0.0291 0.0556
0 0 1 0.1205 -0.0003 -0.0009 1.0006 0.0127 -0.0291 -0.0556
0 1 -1 0.0722 -0.0002 1.0001 -1.0019 -0.0449 0.1221 -0.0002
0 -1 1 0.0722 0.0002 -1.0001 1.0019 0.0449 -0.1221 0.0002
1 0 1 0.1130 0.9997 -0.0006 1.0001 -0.0935 -0.0682 -0.0593
1 -1 -1 0.1226 1.0008 -0.9980 -0.9997 -0.0868 -0.1028 0.1076
1 0 2 0.0875 0.9994 -0.0015 2.0007 -0.0808 -0.0973 -0.1149

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.987(8)
2 0.013(8)


####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1542318'
_audit_update_record             
;
2017-05-30 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_compound4           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: We used Squeeze bypass program (Platon) and we added the missing
triflate and one half of acetonitrile molecule in the chemical 
formula, molecular weight, F000, and the crystal density 
(see _refine_special_details section for details).
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 Cr N10, 3(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C53 H48 Cr F9 N12 O9 S3'
_chemical_formula_weight         1316.21

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   25.0110(3)
_cell_length_b                   14.00514(16)
_cell_length_c                   33.0269(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.5471(11)
_cell_angle_gamma                90
_cell_volume                     11440.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    14636
_cell_measurement_theta_min      3.5810
_cell_measurement_theta_max      72.5260

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2954
_exptl_crystal_size_mid          0.2354
_exptl_crystal_size_min          0.0772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             5400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    3.517
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            27251
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.574
_diffrn_reflns_theta_max         72.639
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11020
_reflns_number_gt                10071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
;
SQUEEZE:
 One triflate (of the 3 which are necessary for the electroneutrality) 
 and 0.5 CH3CN molecules were extremely disordered. 
 Because of the lack of well-defined features in the electron density map, 
 several attempts to model this disorder didn't give satisfactory refinement. 
 We thus performed squeeze calculations after exclusion of these disordered 
 molecules (using Platon) and found 8 voids of 123Å containing 75 electrons 
(corresponding to one CF3SO3) and 4 voids of 71Å containing 20 electrons 
(leading to 0.5 CH3CN per formula unit). We added them to the final chemical
 formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+20.8712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11020
_refine_ls_number_parameters     718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr Cr 0.35773(2) 0.54015(2) 0.36302(2) 0.02255(9) Uani 1 1 d . . . . .
N1 N 0.35463(7) 0.68333(13) 0.36925(6) 0.0277(4) Uani 1 1 d . . . . .
N2 N 0.28092(7) 0.55900(12) 0.37503(6) 0.0250(4) Uani 1 1 d . . . . .
N3 N 0.21778(7) 0.65807(13) 0.39156(6) 0.0286(4) Uani 1 1 d . . . . .
N4 N 0.43485(7) 0.57938(14) 0.35769(6) 0.0300(4) Uani 1 1 d . . . . .
N5 N 0.49794(8) 0.69234(17) 0.36366(7) 0.0447(5) Uani 1 1 d . . . . .
N6 N 0.35389(7) 0.39761(13) 0.35627(5) 0.0246(4) Uani 1 1 d . . . . .
N7 N 0.38297(7) 0.49435(14) 0.42092(6) 0.0278(4) Uani 1 1 d . . . . .
N8 N 0.40453(8) 0.37428(15) 0.46433(6) 0.0340(4) Uani 1 1 d . . . . .
N9 N 0.33649(7) 0.52828(13) 0.30177(6) 0.0272(4) Uani 1 1 d . . . . .
N10 N 0.31221(9) 0.43479(15) 0.24758(6) 0.0356(4) Uani 1 1 d . . . . .
C1 C 0.23794(8) 0.50401(16) 0.38381(7) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.22999(9) 0.40540(16) 0.38436(7) 0.0320(5) Uani 1 1 d . . . . .
H2 H 0.2560 0.3624 0.3765 0.038 Uiso 1 1 calc R U . . .
C3 C 0.18297(9) 0.37295(17) 0.39669(8) 0.0350(5) Uani 1 1 d . . . . .
H3 H 0.1769 0.3061 0.3980 0.042 Uiso 1 1 calc R U . . .
C4 C 0.14378(9) 0.43621(18) 0.40743(8) 0.0348(5) Uani 1 1 d . . . . .
H4 H 0.1118 0.4109 0.4157 0.042 Uiso 1 1 calc R U . . .
C5 C 0.15028(9) 0.53363(17) 0.40639(8) 0.0333(5) Uani 1 1 d . . . . .
H5 H 0.1236 0.5764 0.4133 0.040 Uiso 1 1 calc R U . . .
C6 C 0.19841(9) 0.56585(16) 0.39456(7) 0.0274(4) Uani 1 1 d . . . . .
C7 C 0.26732(8) 0.65037(15) 0.38051(7) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.30790(9) 0.72404(16) 0.37604(7) 0.0291(5) Uani 1 1 d . . . . .
C9 C 0.30421(10) 0.82250(17) 0.37842(8) 0.0393(5) Uani 1 1 d . . . . .
H9 H 0.2720 0.8520 0.3842 0.047 Uiso 1 1 calc R U . . .
C10 C 0.34834(12) 0.87713(19) 0.37216(9) 0.0459(6) Uani 1 1 d . . . . .
H10 H 0.3458 0.9448 0.3726 0.055 Uiso 1 1 calc R U . . .
C11 C 0.39618(11) 0.83476(19) 0.36524(9) 0.0439(6) Uani 1 1 d . . . . .
H11 H 0.4264 0.8724 0.3608 0.053 Uiso 1 1 calc R U . . .
C12 C 0.39876(9) 0.73597(17) 0.36498(7) 0.0336(5) Uani 1 1 d . . . . .
C13 C 0.44454(9) 0.67318(18) 0.36115(7) 0.0338(5) Uani 1 1 d . . . . .
C14 C 0.52421(10) 0.6059(2) 0.36158(8) 0.0422(6) Uani 1 1 d . . . . .
C15 C 0.57927(11) 0.5829(3) 0.36425(10) 0.0576(8) Uani 1 1 d . . . . .
H15 H 0.6065 0.6307 0.3675 0.069 Uiso 1 1 calc R U . . .
C16 C 0.59161(11) 0.4880(3) 0.36186(10) 0.0618(9) Uani 1 1 d . . . . .
H16 H 0.6284 0.4695 0.3637 0.074 Uiso 1 1 calc R U . . .
C17 C 0.55185(11) 0.4180(3) 0.35677(9) 0.0532(7) Uani 1 1 d . . . . .
H17 H 0.5623 0.3532 0.3547 0.064 Uiso 1 1 calc R U . . .
C18 C 0.49759(10) 0.4396(2) 0.35469(8) 0.0409(6) Uani 1 1 d . . . . .
H18 H 0.4707 0.3912 0.3515 0.049 Uiso 1 1 calc R U . . .
C19 C 0.48429(9) 0.53520(19) 0.35749(7) 0.0339(5) Uani 1 1 d . . . . .
C20 C 0.52642(14) 0.7840(3) 0.36698(13) 0.0698(11) Uani 1 1 d . . . . .
H20A H 0.5632 0.7751 0.3824 0.084 Uiso 1 1 calc R U . . .
H20B H 0.5069 0.8296 0.3824 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5305(2) 0.8243(3) 0.32530(17) 0.115(2) Uani 1 1 d . . . . .
H21A H 0.5499 0.7792 0.3101 0.172 Uiso 1 1 calc R U . . .
H21B H 0.5500 0.8851 0.3283 0.172 Uiso 1 1 calc R U . . .
H21C H 0.4941 0.8348 0.3104 0.172 Uiso 1 1 calc R U . . .
C22 C 0.18824(10) 0.74254(17) 0.40342(8) 0.0380(5) Uani 1 1 d . . . . .
H22A H 0.1489 0.7324 0.3954 0.046 Uiso 1 1 calc R U . . .
H22B H 0.1987 0.7993 0.3885 0.046 Uiso 1 1 calc R U . . .
C23 C 0.20002(16) 0.7607(2) 0.44867(10) 0.0632(9) Uani 1 1 d . . . . .
H23A H 0.1781 0.8145 0.4557 0.095 Uiso 1 1 calc R U . . .
H23B H 0.2384 0.7760 0.4563 0.095 Uiso 1 1 calc R U . . .
H23C H 0.1912 0.7036 0.4635 0.095 Uiso 1 1 calc R U . . .
C24 C 0.40474(9) 0.53312(18) 0.45813(7) 0.0322(5) Uani 1 1 d . . . . .
C25 C 0.41445(11) 0.6281(2) 0.46988(8) 0.0412(6) Uani 1 1 d . . . . .
H25 H 0.4050 0.6794 0.4514 0.049 Uiso 1 1 calc R U . . .
C26 C 0.43857(12) 0.6438(2) 0.50977(9) 0.0519(7) Uani 1 1 d . . . . .
H26 H 0.4459 0.7074 0.5190 0.062 Uiso 1 1 calc R U . . .
C27 C 0.45232(13) 0.5680(3) 0.53681(9) 0.0583(8) Uani 1 1 d . . . . .
H27 H 0.4689 0.5819 0.5640 0.070 Uiso 1 1 calc R U . . .
C28 C 0.44293(13) 0.4745(2) 0.52580(8) 0.0510(7) Uani 1 1 d . . . . .
H28 H 0.4525 0.4236 0.5445 0.061 Uiso 1 1 calc R U . . .
C29 C 0.41854(10) 0.45816(19) 0.48559(7) 0.0370(5) Uani 1 1 d . . . . .
C30 C 0.38339(8) 0.39930(16) 0.42580(7) 0.0283(4) Uani 1 1 d . . . . .
C31 C 0.36359(8) 0.34103(16) 0.38970(7) 0.0268(4) Uani 1 1 d . . . . .
C32 C 0.35307(9) 0.24429(17) 0.38684(8) 0.0340(5) Uani 1 1 d . . . . .
H32 H 0.3584 0.2045 0.4104 0.041 Uiso 1 1 calc R U . . .
C33 C 0.33440(10) 0.20706(17) 0.34840(8) 0.0371(5) Uani 1 1 d . . . . .
H33 H 0.3274 0.1405 0.3457 0.045 Uiso 1 1 calc R U . . .
C34 C 0.32568(10) 0.26430(17) 0.31398(8) 0.0343(5) Uani 1 1 d . . . . .
H34 H 0.3137 0.2378 0.2877 0.041 Uiso 1 1 calc R U . . .
C35 C 0.33488(8) 0.36170(16) 0.31885(7) 0.0274(4) Uani 1 1 d . . . . .
C36 C 0.32688(9) 0.43862(16) 0.28853(7) 0.0285(4) Uani 1 1 d . . . . .
C37 C 0.31320(10) 0.52750(18) 0.23329(7) 0.0344(5) Uani 1 1 d . . . . .
C38 C 0.30115(11) 0.5639(2) 0.19379(8) 0.0425(6) Uani 1 1 d . . . . .
H38 H 0.2901 0.5237 0.1709 0.051 Uiso 1 1 calc R U . . .
C39 C 0.30612(12) 0.6611(2) 0.18958(8) 0.0454(6) Uani 1 1 d . . . . .
H39 H 0.2993 0.6885 0.1630 0.054 Uiso 1 1 calc R U . . .
C40 C 0.32094(12) 0.7209(2) 0.22335(8) 0.0448(6) Uani 1 1 d . . . . .
H40 H 0.3233 0.7878 0.2192 0.054 Uiso 1 1 calc R U . . .
C41 C 0.33220(11) 0.68461(18) 0.26259(8) 0.0386(5) Uani 1 1 d . . . . .
H41 H 0.3422 0.7253 0.2855 0.046 Uiso 1 1 calc R U . . .
C42 C 0.32830(9) 0.58639(17) 0.26737(7) 0.0297(5) Uani 1 1 d . . . . .
C43 C 0.29416(16) 0.3519(2) 0.22162(9) 0.0627(9) Uani 1 1 d . . . . .
H43A H 0.2676 0.3733 0.1981 0.075 Uiso 1 1 calc R U . . .
H43B H 0.2759 0.3057 0.2376 0.075 Uiso 1 1 calc R U . . .
C44 C 0.3403(3) 0.3037(3) 0.20612(14) 0.110(2) Uani 1 1 d . . . . .
H44A H 0.3582 0.3491 0.1899 0.165 Uiso 1 1 calc R U . . .
H44B H 0.3268 0.2493 0.1889 0.165 Uiso 1 1 calc R U . . .
H44C H 0.3662 0.2811 0.2293 0.165 Uiso 1 1 calc R U . . .
C45 C 0.41230(12) 0.2786(2) 0.48259(8) 0.0475(7) Uani 1 1 d . . . . .
H45A H 0.4448 0.2789 0.5038 0.057 Uiso 1 1 calc R U . . .
H45B H 0.4185 0.2322 0.4612 0.057 Uiso 1 1 calc R U . . .
C46 C 0.36385(16) 0.2473(2) 0.50176(11) 0.0679(10) Uani 1 1 d . . . . .
H46A H 0.3316 0.2473 0.4809 0.102 Uiso 1 1 calc R U . . .
H46B H 0.3585 0.2916 0.5238 0.102 Uiso 1 1 calc R U . . .
H46C H 0.3701 0.1828 0.5130 0.102 Uiso 1 1 calc R U . . .
S1 S 0.25361(3) 0.44481(4) 0.57552(2) 0.03868(15) Uani 1 1 d . . . . .
F1 F 0.30732(9) 0.48680(19) 0.51575(7) 0.0853(7) Uani 1 1 d . . . . .
F2 F 0.24067(10) 0.39362(17) 0.49850(6) 0.0824(7) Uani 1 1 d . . . . .
F3 F 0.22720(10) 0.54283(15) 0.50848(6) 0.0788(6) Uani 1 1 d . . . . .
O1 O 0.27793(8) 0.52876(13) 0.59583(6) 0.0444(4) Uani 1 1 d . . . . .
O2 O 0.19650(10) 0.43723(17) 0.57603(7) 0.0617(6) Uani 1 1 d . . . . .
O3 O 0.28423(12) 0.35923(15) 0.58411(7) 0.0739(8) Uani 1 1 d . . . . .
C47 C 0.25760(13) 0.4677(2) 0.52177(9) 0.0507(7) Uani 1 1 d . . . . .
S2 S 0.18049(3) 0.51932(6) 0.25295(2) 0.05258(19) Uani 1 1 d . . . . .
F4 F 0.11156(13) 0.5333(3) 0.30407(9) 0.1359(14) Uani 1 1 d . . . . .
F5 F 0.08275(11) 0.5858(3) 0.24592(11) 0.1370(13) Uani 1 1 d . . . . .
F6 F 0.08914(12) 0.4365(3) 0.25505(13) 0.1435(14) Uani 1 1 d . . . . .
O4 O 0.19830(13) 0.61498(18) 0.26289(12) 0.0948(10) Uani 1 1 d . . . . .
O5 O 0.20797(10) 0.45190(17) 0.28063(9) 0.0726(7) Uani 1 1 d . . . . .
O6 O 0.17431(14) 0.4988(3) 0.21068(9) 0.1100(12) Uani 1 1 d . . . . .
C49 C 0.11263(14) 0.5179(3) 0.26555(12) 0.0743(11) Uani 1 1 d . . . . .
N11 N 0.47698(17) 0.8404(3) 0.45358(12) 0.0884(11) Uani 1 1 d . . . . .
C50 C 0.45264(17) 0.8977(3) 0.46623(12) 0.0714(10) Uani 1 1 d . . . . .
C51 C 0.4211(2) 0.9729(4) 0.48273(15) 0.1002(16) Uani 1 1 d . . . . .
H51A H 0.3841 0.9728 0.4679 0.150 Uiso 1 1 calc R U . . .
H51B H 0.4379 1.0350 0.4794 0.150 Uiso 1 1 calc R U . . .
H51C H 0.4203 0.9610 0.5119 0.150 Uiso 1 1 calc R U . . .
N13 N 0.4354(4) 0.3919(16) 0.2662(4) 0.243(10) Uani 0.5 1 d . . P A -1
C52 C 0.4643(5) 0.336(2) 0.2559(5) 0.204(11) Uani 0.5 1 d . . P A -1
C53 C 0.4994(8) 0.2688(12) 0.2361(4) 0.150(6) Uani 0.5 1 d . . P A -1
H53A H 0.4808 0.2508 0.2089 0.224 Uiso 0.5 1 calc R U P A -1
H53B H 0.5065 0.2115 0.2530 0.224 Uiso 0.5 1 calc R U P A -1
H53C H 0.5337 0.3002 0.2334 0.224 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
Cr N6 2.0093(18) . ?
Cr N1 2.0185(19) . ?
Cr N9 2.0204(19) . ?
Cr N7 2.0268(19) . ?
Cr N2 2.0357(18) . ?
Cr N4 2.0383(18) . ?
N1 C8 1.349(3) . ?
N1 C12 1.352(3) . ?
N2 C7 1.343(3) . ?
N2 C1 1.388(3) . ?
N3 C7 1.347(3) . ?
N3 C6 1.388(3) . ?
N3 C22 1.478(3) . ?
N4 C13 1.338(3) . ?
N4 C19 1.383(3) . ?
N5 C13 1.353(3) . ?
N5 C14 1.384(4) . ?
N5 C20 1.464(4) . ?
N6 C31 1.351(3) . ?
N6 C35 1.353(3) . ?
N7 C30 1.341(3) . ?
N7 C24 1.379(3) . ?
N8 C30 1.350(3) . ?
N8 C29 1.387(3) . ?
N8 C45 1.471(3) . ?
N9 C36 1.340(3) . ?
N9 C42 1.388(3) . ?
N10 C36 1.349(3) . ?
N10 C37 1.383(3) . ?
N10 C43 1.474(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.470(3) . ?
C8 C9 1.385(3) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.464(3) . ?
C14 C19 1.398(4) . ?
C14 C15 1.404(4) . ?
C15 C16 1.370(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.505(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.502(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.397(4) . ?
C24 C25 1.397(4) . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(4) . ?
C28 H28 0.9500 . ?
C30 C31 1.469(3) . ?
C31 C32 1.381(3) . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.464(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.401(3) . ?
C38 C39 1.376(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 H41 0.9500 . ?
C43 C44 1.492(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.513(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
S1 O3 1.428(2) . ?
S1 O2 1.435(2) . ?
S1 O1 1.4425(19) . ?
S1 C47 1.821(3) . ?
F1 C47 1.316(4) . ?
F2 C47 1.323(4) . ?
F3 C47 1.334(4) . ?
S2 O6 1.411(3) . ?
S2 O5 1.419(2) . ?
S2 O4 1.434(3) . ?
S2 C49 1.807(4) . ?
F4 C49 1.294(5) . ?
F5 C49 1.319(5) . ?
F6 C49 1.306(6) . ?
N11 C50 1.124(5) . ?
C50 C51 1.468(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
N13 C52 1.15(2) . ?
C52 C53 1.51(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
N6 Cr N1 175.12(7) . . ?
N6 Cr N9 78.82(7) . . ?
N1 Cr N9 100.11(7) . . ?
N6 Cr N7 78.07(7) . . ?
N1 Cr N7 103.26(8) . . ?
N9 Cr N7 156.53(8) . . ?
N6 Cr N2 96.87(7) . . ?
N1 Cr N2 78.44(7) . . ?
N9 Cr N2 95.19(7) . . ?
N7 Cr N2 91.60(7) . . ?
N6 Cr N4 106.76(7) . . ?
N1 Cr N4 78.00(8) . . ?
N9 Cr N4 92.70(8) . . ?
N7 Cr N4 90.04(7) . . ?
N2 Cr N4 156.13(8) . . ?
C8 N1 C12 121.9(2) . . ?
C8 N1 Cr 118.96(15) . . ?
C12 N1 Cr 119.13(16) . . ?
C7 N2 C1 106.32(17) . . ?
C7 N2 Cr 114.52(14) . . ?
C1 N2 Cr 138.73(15) . . ?
C7 N3 C6 106.84(17) . . ?
C7 N3 C22 130.69(19) . . ?
C6 N3 C22 122.16(18) . . ?
C13 N4 C19 106.79(19) . . ?
C13 N4 Cr 114.78(15) . . ?
C19 N4 Cr 137.54(17) . . ?
C13 N5 C14 107.2(2) . . ?
C13 N5 C20 130.1(3) . . ?
C14 N5 C20 122.8(2) . . ?
C31 N6 C35 121.61(19) . . ?
C31 N6 Cr 119.48(15) . . ?
C35 N6 Cr 118.36(14) . . ?
C30 N7 C24 106.78(19) . . ?
C30 N7 Cr 115.05(15) . . ?
C24 N7 Cr 137.93(16) . . ?
C30 N8 C29 106.9(2) . . ?
C30 N8 C45 129.2(2) . . ?
C29 N8 C45 123.8(2) . . ?
C36 N9 C42 106.56(19) . . ?
C36 N9 Cr 114.31(14) . . ?
C42 N9 Cr 139.13(16) . . ?
C36 N10 C37 106.8(2) . . ?
C36 N10 C43 129.0(2) . . ?
C37 N10 C43 124.1(2) . . ?
N2 C1 C2 131.9(2) . . ?
N2 C1 C6 107.94(19) . . ?
C2 C1 C6 120.1(2) . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.0(2) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 H5 122.0 . . ?
N3 C6 C5 130.2(2) . . ?
N3 C6 C1 106.89(19) . . ?
C5 C6 C1 122.9(2) . . ?
N2 C7 N3 111.98(19) . . ?
N2 C7 C8 117.57(19) . . ?
N3 C7 C8 130.4(2) . . ?
N1 C8 C9 119.8(2) . . ?
N1 C8 C7 110.38(19) . . ?
C9 C8 C7 129.8(2) . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.1(2) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
N1 C12 C11 120.3(2) . . ?
N1 C12 C13 110.0(2) . . ?
C11 C12 C13 129.7(2) . . ?
N4 C13 N5 111.4(2) . . ?
N4 C13 C12 117.6(2) . . ?
N5 C13 C12 130.8(2) . . ?
N5 C14 C19 106.7(2) . . ?
N5 C14 C15 131.7(3) . . ?
C19 C14 C15 121.6(3) . . ?
C16 C15 C14 116.5(3) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 122.2(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 116.8(3) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
N4 C19 C18 131.0(2) . . ?
N4 C19 C14 108.0(2) . . ?
C18 C19 C14 121.0(2) . . ?
N5 C20 C21 111.0(3) . . ?
N5 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N5 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C23 111.6(2) . . ?
N3 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 C29 108.0(2) . . ?
N7 C24 C25 130.7(2) . . ?
C29 C24 C25 121.3(2) . . ?
C26 C25 C24 116.7(3) . . ?
C26 C25 H25 121.7 . . ?
C24 C25 H25 121.7 . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 122.7(3) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C27 C28 C29 116.2(3) . . ?
C27 C28 H28 121.9 . . ?
C29 C28 H28 121.9 . . ?
N8 C29 C28 131.5(3) . . ?
N8 C29 C24 106.8(2) . . ?
C28 C29 C24 121.7(3) . . ?
N7 C30 N8 111.5(2) . . ?
N7 C30 C31 117.28(19) . . ?
N8 C30 C31 131.2(2) . . ?
N6 C31 C32 120.7(2) . . ?
N6 C31 C30 109.59(19) . . ?
C32 C31 C30 129.7(2) . . ?
C31 C32 C33 117.8(2) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 118.1(2) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
N6 C35 C34 120.0(2) . . ?
N6 C35 C36 110.17(19) . . ?
C34 C35 C36 129.8(2) . . ?
N9 C36 N10 111.9(2) . . ?
N9 C36 C35 117.8(2) . . ?
N10 C36 C35 130.2(2) . . ?
N10 C37 C38 130.7(2) . . ?
N10 C37 C42 107.1(2) . . ?
C38 C37 C42 122.2(2) . . ?
C39 C38 C37 116.6(3) . . ?
C39 C38 H38 121.7 . . ?
C37 C38 H38 121.7 . . ?
C38 C39 C40 121.9(2) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 117.6(2) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
N9 C42 C41 132.0(2) . . ?
N9 C42 C37 107.6(2) . . ?
C41 C42 C37 120.4(2) . . ?
N10 C43 C44 111.7(3) . . ?
N10 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
N10 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 111.7(2) . . ?
N8 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
N8 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O3 S1 O2 116.17(16) . . ?
O3 S1 O1 114.53(14) . . ?
O2 S1 O1 113.98(13) . . ?
O3 S1 C47 103.65(15) . . ?
O2 S1 C47 102.90(14) . . ?
O1 S1 C47 103.27(13) . . ?
F1 C47 F2 107.4(3) . . ?
F1 C47 F3 107.2(3) . . ?
F2 C47 F3 108.1(3) . . ?
F1 C47 S1 111.9(2) . . ?
F2 C47 S1 111.7(2) . . ?
F3 C47 S1 110.4(2) . . ?
O6 S2 O5 118.3(2) . . ?
O6 S2 O4 113.6(2) . . ?
O5 S2 O4 111.71(19) . . ?
O6 S2 C49 104.9(2) . . ?
O5 S2 C49 103.06(17) . . ?
O4 S2 C49 103.2(2) . . ?
F4 C49 F6 109.4(4) . . ?
F4 C49 F5 105.7(4) . . ?
F6 C49 F5 107.4(4) . . ?
F4 C49 S2 112.5(3) . . ?
F6 C49 S2 110.5(3) . . ?
F5 C49 S2 111.2(3) . . ?
N11 C50 C51 179.6(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N13 C52 C53 171.5(19) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1542323'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H27 Cr N9, 3(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C44 H30 Cr F9 N10 O9 S3'
_chemical_formula_weight         1161.96

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6733(4)
_cell_length_b                   15.2234(6)
_cell_length_c                   16.4990(5)
_cell_angle_alpha                102.661(3)
_cell_angle_beta                 90.539(3)
_cell_angle_gamma                94.791(3)
_cell_volume                     2361.31(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6719
_cell_measurement_theta_min      4.5770
_cell_measurement_theta_max      72.5170

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3365
_exptl_crystal_size_mid          0.3050
_exptl_crystal_size_min          0.1663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1178
_exptl_absorpt_coefficient_mu    4.162
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            15832
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         72.61
_reflns_number_total             9095
_reflns_number_gt                8016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Disorder:
 One triflate counter-anion is disordered and were refined in two parts 
with constrained anisotropic ADPS to be equal for each type of atoms.
 
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
 F9A-C42A = F8A-C42A = F7A-C42A = F9B-C42B = F7B-C42B = F8B-C42B
 1.33 with sigma of 0.02
 S3B-O8B = S3B-O9B = S3B-O7B = S3A-O7A = S3A-O9A = S3A-O8A
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F7B) = Uanis(F9B) = Uanis(F8B) = Uanis(F8A) = Uanis(F7A) = Uanis(F9A)
Uanis(C42A) = Uanis(C42B)
Uanis(S3A) = Uanis(S3B)
Uanis(O8A) = Uanis(O9A) = Uanis(O7A) = Uanis(O8B) = Uanis(O9B) = Uanis(O7B)
4. Same fragment restrains
{C42B, F7B, F8B, F9B, S3B, O7B, O8B, O9B}
as
{C42A, F7A, F8A, F9A, S3A, O7A, O8A, O9A}
5. Others
 Sof(C42B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(S3B)=Sof(O7B)=Sof(O8B)=Sof(O9B)=1-
 FVAR(1)
 Sof(C42A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(S3A)=Sof(O7A)=Sof(O8A)=Sof(O9A)=
 FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C24(H24), C25(H25),
  C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C37(H37), C38(H38), C39(H39)
6.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1460P)²+2.8180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9095
_refine_ls_number_parameters     687
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2315
_refine_ls_wR_factor_gt          0.2203
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2500(4) 0.2052(3) 0.1112(2) 0.0398(8) Uani 1 1 d . . .
H1 H 0.2583 0.1637 0.1460 0.048 Uiso 1 1 calc R . .
C2 C 0.1733(4) 0.1771(3) 0.0371(3) 0.0474(9) Uani 1 1 d . . .
H2 H 0.1279 0.1178 0.0218 0.057 Uiso 1 1 calc R . .
C3 C 0.1646(5) 0.2377(3) -0.0139(3) 0.0530(10) Uani 1 1 d . . .
H3 H 0.1132 0.2199 -0.0650 0.064 Uiso 1 1 calc R . .
C4 C 0.2306(5) 0.3240(3) 0.0095(3) 0.0488(9) Uani 1 1 d . . .
H4 H 0.2265 0.3655 -0.0257 0.059 Uiso 1 1 calc R . .
C5 C 0.3025(4) 0.3486(3) 0.0851(2) 0.0384(8) Uani 1 1 d . . .
C6 C 0.3699(4) 0.4400(3) 0.1194(2) 0.0394(8) Uani 1 1 d . . .
C7 C 0.3736(5) 0.5140(3) 0.0826(3) 0.0490(9) Uani 1 1 d . . .
H7 H 0.3356 0.5083 0.0282 0.059 Uiso 1 1 calc R . .
C8 C 0.4336(5) 0.5959(3) 0.1268(3) 0.0565(11) Uani 1 1 d . . .
H8 H 0.4364 0.6472 0.1028 0.068 Uiso 1 1 calc R . .
C9 C 0.4904(5) 0.6044(3) 0.2064(3) 0.0523(10) Uani 1 1 d . . .
H9 H 0.5302 0.6612 0.2373 0.063 Uiso 1 1 calc R . .
C10 C 0.4872(4) 0.5276(3) 0.2395(3) 0.0423(8) Uani 1 1 d . . .
C11 C 0.5459(4) 0.5211(3) 0.3202(2) 0.0423(8) Uani 1 1 d . . .
C12 C 0.6181(5) 0.5917(3) 0.3756(3) 0.0549(11) Uani 1 1 d . . .
H12 H 0.6256 0.6509 0.3653 0.066 Uiso 1 1 calc R . .
C13 C 0.6793(5) 0.5751(4) 0.4465(3) 0.0617(13) Uani 1 1 d . . .
H13 H 0.7301 0.6229 0.4848 0.074 Uiso 1 1 calc R . .
C14 C 0.6662(5) 0.4893(4) 0.4608(3) 0.0559(11) Uani 1 1 d . . .
H14 H 0.7096 0.4769 0.5085 0.067 Uiso 1 1 calc R . .
C15 C 0.5890(4) 0.4208(3) 0.4050(2) 0.0474(9) Uani 1 1 d . . .
H15 H 0.5775 0.3619 0.4158 0.057 Uiso 1 1 calc R . .
C16 C 0.1540(5) 0.4235(3) 0.3094(2) 0.0464(9) Uani 1 1 d . . .
H16 H 0.1849 0.4721 0.2846 0.056 Uiso 1 1 calc R . .
C17 C 0.0241(5) 0.4231(4) 0.3450(3) 0.0570(11) Uani 1 1 d . . .
H17 H -0.0312 0.4723 0.3473 0.068 Uiso 1 1 calc R . .
C18 C -0.0223(5) 0.3503(4) 0.3765(3) 0.0554(11) Uani 1 1 d . . .
H18 H -0.1129 0.3471 0.3980 0.066 Uiso 1 1 calc R . .
C19 C 0.0619(4) 0.2811(3) 0.3774(3) 0.0477(9) Uani 1 1 d . . .
H19 H 0.0299 0.2305 0.3992 0.057 Uiso 1 1 calc R . .
C20 C 0.1935(4) 0.2873(3) 0.3458(2) 0.0376(8) Uani 1 1 d . . .
C21 C 0.2971(4) 0.2211(2) 0.3457(2) 0.0355(7) Uani 1 1 d . . .
C22 C 0.5010(4) 0.1731(2) 0.2784(2) 0.0349(7) Uani 1 1 d . . .
C23 C 0.6203(4) 0.2079(2) 0.2354(2) 0.0362(7) Uani 1 1 d . . .
C24 C 0.7485(4) 0.1710(3) 0.2276(3) 0.0443(9) Uani 1 1 d . . .
H24 H 0.7636 0.1194 0.2490 0.053 Uiso 1 1 calc R . .
C25 C 0.8529(4) 0.2118(3) 0.1879(3) 0.0519(10) Uani 1 1 d . . .
H25 H 0.9405 0.1876 0.1809 0.062 Uiso 1 1 calc R . .
C26 C 0.8294(5) 0.2876(3) 0.1584(3) 0.0504(10) Uani 1 1 d . . .
H26 H 0.9001 0.3152 0.1303 0.061 Uiso 1 1 calc R . .
C27 C 0.7018(4) 0.3231(3) 0.1702(2) 0.0435(8) Uani 1 1 d . . .
H27 H 0.6860 0.3756 0.1503 0.052 Uiso 1 1 calc R . .
C28 C 0.2997(4) 0.1504(3) 0.3880(2) 0.0383(8) Uani 1 1 d . . .
C29 C 0.2236(4) 0.1429(3) 0.4646(2) 0.0449(9) Uani 1 1 d . . .
C30 C 0.2005(5) 0.0592(4) 0.4850(3) 0.0574(11) Uani 1 1 d . . .
H30 H 0.2242 0.0056 0.4484 0.069 Uiso 1 1 calc R . .
C31 C 0.1415(6) 0.0567(5) 0.5610(4) 0.0739(16) Uani 1 1 d . . .
H31 H 0.1238 0.0011 0.5778 0.089 Uiso 1 1 calc R . .
C32 C 0.1090(6) 0.1376(5) 0.6119(4) 0.0760(17) Uani 1 1 d . . .
H32 H 0.0690 0.1382 0.6643 0.091 Uiso 1 1 calc R . .
C33 C 0.1350(5) 0.2156(5) 0.5856(3) 0.0667(14) Uani 1 1 d . . .
H33 H 0.1113 0.2702 0.6209 0.080 Uiso 1 1 calc R . .
C34 C 0.4755(4) 0.0901(2) 0.3029(2) 0.0386(8) Uani 1 1 d . . .
C35 C 0.5399(4) 0.0057(3) 0.2699(3) 0.0429(8) Uani 1 1 d . . .
C36 C 0.5492(5) -0.0572(3) 0.3180(3) 0.0522(10) Uani 1 1 d . . .
H36 H 0.5195 -0.0454 0.3738 0.063 Uiso 1 1 calc R . .
C37 C 0.6030(6) -0.1378(3) 0.2832(4) 0.0636(13) Uani 1 1 d . . .
H37 H 0.6108 -0.1826 0.3146 0.076 Uiso 1 1 calc R . .
C38 C 0.6446(6) -0.1519(3) 0.2027(4) 0.0670(14) Uani 1 1 d . . .
H38 H 0.6815 -0.2068 0.1772 0.080 Uiso 1 1 calc R . .
C39 C 0.6323(6) -0.0844(3) 0.1586(3) 0.0610(12) Uani 1 1 d . . .
H39 H 0.6628 -0.0947 0.1031 0.073 Uiso 1 1 calc R . .
Cr1 Cr 0.41966(6) 0.34080(4) 0.24642(3) 0.03239(19) Uani 1 1 d . . .
N1 N 0.3127(3) 0.2891(2) 0.13532(18) 0.0355(6) Uani 1 1 d . . .
N2 N 0.4278(3) 0.4484(2) 0.19576(19) 0.0372(6) Uani 1 1 d . . .
N3 N 0.5301(3) 0.4364(2) 0.33566(19) 0.0392(7) Uani 1 1 d . . .
N4 N 0.2365(3) 0.3569(2) 0.30938(19) 0.0382(7) Uani 1 1 d . . .
N5 N 0.4044(3) 0.2323(2) 0.29640(18) 0.0344(6) Uani 1 1 d . . .
N6 N 0.5999(3) 0.2847(2) 0.20919(18) 0.0358(6) Uani 1 1 d . . .
N7 N 0.3817(3) 0.0854(2) 0.3608(2) 0.0405(7) Uani 1 1 d . . .
N8 N 0.1919(4) 0.2203(3) 0.5131(2) 0.0520(9) Uani 1 1 d . . .
N9 N 0.5800(4) -0.0066(2) 0.1902(2) 0.0503(8) Uani 1 1 d . . .
C41 C 0.1342(6) -0.1003(4) 0.2093(3) 0.0691(14) Uani 1 1 d . . .
F4 F 0.0441(6) -0.1703(3) 0.1966(3) 0.1068(15) Uani 1 1 d . . .
F5 F 0.1797(4) -0.0885(3) 0.2872(2) 0.0871(11) Uani 1 1 d . . .
F6 F 0.2395(8) -0.1170(7) 0.1623(4) 0.206(4) Uani 1 1 d . . .
O4 O 0.0104(6) -0.0229(4) 0.1086(3) 0.0945(15) Uani 1 1 d . . .
O5 O -0.0499(9) 0.0092(5) 0.2518(4) 0.149(3) Uani 1 1 d . . .
O6 O 0.1642(9) 0.0676(5) 0.2104(4) 0.174(4) Uani 1 1 d . . .
S2 S 0.05557(15) -0.00032(9) 0.19277(8) 0.0633(3) Uani 1 1 d . . .
C42A C 0.7358(7) 0.2735(6) 0.5972(5) 0.0665(18) Uani 0.681(2) 1 d PD A 1
F7A F 0.6533(9) 0.2630(6) 0.6611(5) 0.1239(13) Uani 0.681(2) 1 d PD A 1
F8A F 0.7427(9) 0.3614(5) 0.6044(5) 0.1239(13) Uani 0.681(2) 1 d PD A 1
F9A F 0.8441(8) 0.2412(6) 0.6200(5) 0.1239(13) Uani 0.681(2) 1 d PD A 1
S3A S 0.6528(2) 0.21016(13) 0.50227(11) 0.0592(4) Uani 0.681(2) 1 d PD A 1
O7A O 0.5265(8) 0.2550(7) 0.4964(5) 0.0921(12) Uani 0.681(2) 1 d PD A 1
O8A O 0.6352(11) 0.1128(6) 0.5060(7) 0.0921(12) Uani 0.681(2) 1 d PD A 1
O9A O 0.7435(8) 0.2319(5) 0.4414(5) 0.0921(12) Uani 0.681(2) 1 d PD A 1
C42B C 0.7166(14) 0.1635(10) 0.5049(8) 0.0665(18) Uani 0.319(2) 1 d PD A 2
F7B F 0.8193(16) 0.1565(11) 0.5547(10) 0.1239(13) Uani 0.319(2) 1 d PD A 2
F8B F 0.608(2) 0.1127(14) 0.5222(15) 0.1239(13) Uani 0.319(2) 1 d PD A 2
F9B F 0.7705(17) 0.1645(12) 0.4346(9) 0.1239(13) Uani 0.319(2) 1 d PD A 2
S3B S 0.6438(4) 0.2731(3) 0.5396(2) 0.0592(4) Uani 0.319(2) 1 d PD A 2
O7B O 0.5464(16) 0.2643(15) 0.4721(10) 0.0921(12) Uani 0.319(2) 1 d PD A 2
O8B O 0.7633(14) 0.3394(10) 0.5403(11) 0.0921(12) Uani 0.319(2) 1 d PD A 2
O9B O 0.5824(17) 0.2640(11) 0.6164(8) 0.0921(12) Uani 0.319(2) 1 d PD A 2
C40 C 1.0220(5) 0.5645(4) 0.1459(3) 0.0607(12) Uani 1 1 d . . .
F1 F 1.0524(4) 0.4783(3) 0.1274(3) 0.0838(10) Uani 1 1 d . . .
F2 F 1.0451(4) 0.6026(3) 0.0816(3) 0.0921(12) Uani 1 1 d . . .
F3 F 1.1070(3) 0.6098(3) 0.2070(3) 0.0903(11) Uani 1 1 d . . .
O1 O 0.8200(4) 0.6629(2) 0.1907(2) 0.0665(9) Uani 1 1 d . . .
O2 O 0.7684(4) 0.5125(2) 0.1052(2) 0.0557(8) Uani 1 1 d . . .
O3 O 0.8386(4) 0.5296(3) 0.2480(2) 0.0605(8) Uani 1 1 d . . .
S1 S 0.84053(11) 0.56875(7) 0.17663(6) 0.0462(3) Uani 1 1 d . . .
C43 C 0.3932(8) 0.8434(6) 0.9999(4) 0.087(2) Uani 1 1 d . . .
C44 C 0.3301(10) 0.9278(6) 0.9986(4) 0.103(3) Uani 1 1 d . . .
H44A H 0.3595 0.9495 0.9493 0.155 Uiso 1 1 calc R . .
H44B H 0.3601 0.9736 1.0487 0.155 Uiso 1 1 calc R . .
H44C H 0.2288 0.9166 0.9972 0.155 Uiso 1 1 calc R . .
N10 N 0.4387(7) 0.7764(6) 1.0011(4) 0.107(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.342(5) . ?
C1 C2 1.389(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.363(5) . ?
C5 C6 1.475(5) . ?
C6 N2 1.350(5) . ?
C6 C7 1.390(6) . ?
C7 C8 1.376(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.341(5) . ?
C10 C11 1.470(6) . ?
C11 N3 1.366(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.386(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 N3 1.349(5) . ?
C15 H15 0.9500 . ?
C16 N4 1.342(5) . ?
C16 C17 1.392(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(6) . ?
C19 H19 0.9500 . ?
C20 N4 1.366(5) . ?
C20 C21 1.479(5) . ?
C21 N5 1.347(5) . ?
C21 C28 1.406(5) . ?
C22 N5 1.343(5) . ?
C22 C34 1.412(5) . ?
C22 C23 1.480(5) . ?
C23 N6 1.361(5) . ?
C23 C24 1.399(5) . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 N6 1.345(5) . ?
C27 H27 0.9500 . ?
C28 N7 1.324(5) . ?
C28 C29 1.489(5) . ?
C29 N8 1.331(6) . ?
C29 C30 1.389(7) . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.356(9) . ?
C32 H32 0.9500 . ?
C33 N8 1.335(6) . ?
C33 H33 0.9500 . ?
C34 N7 1.333(5) . ?
C34 C35 1.473(5) . ?
C35 N9 1.352(6) . ?
C35 C36 1.380(6) . ?
C36 C37 1.381(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.369(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(8) . ?
C38 H38 0.9500 . ?
C39 N9 1.329(6) . ?
C39 H39 0.9500 . ?
Cr1 N2 1.992(3) . ?
Cr1 N5 1.997(3) . ?
Cr1 N6 2.046(3) . ?
Cr1 N3 2.049(3) . ?
Cr1 N1 2.061(3) . ?
Cr1 N4 2.067(3) . ?
C41 F6 1.293(7) . ?
C41 F4 1.297(7) . ?
C41 F5 1.324(7) . ?
C41 S2 1.828(7) . ?
O4 S2 1.411(4) . ?
O5 S2 1.412(6) . ?
O6 S2 1.392(5) . ?
C42A F9A 1.281(9) . ?
C42A F8A 1.314(9) . ?
C42A F7A 1.357(9) . ?
C42A S3A 1.792(7) . ?
S3A O9A 1.415(7) . ?
S3A O7A 1.461(8) . ?
S3A O8A 1.493(9) . ?
C42B F9B 1.280(12) . ?
C42B F7B 1.309(12) . ?
C42B F8B 1.320(13) . ?
C42B S3B 1.841(13) . ?
S3B O7B 1.428(11) . ?
S3B O9B 1.433(11) . ?
S3B O8B 1.469(11) . ?
C40 F3 1.325(6) . ?
C40 F2 1.327(6) . ?
C40 F1 1.339(7) . ?
C40 S1 1.834(5) . ?
O1 S1 1.432(4) . ?
O2 S1 1.432(3) . ?
O3 S1 1.432(3) . ?
C43 N10 1.147(11) . ?
C43 C44 1.473(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 123.9(4) . . ?
N2 C6 C7 120.2(4) . . ?
N2 C6 C5 112.8(3) . . ?
C7 C6 C5 126.9(4) . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N2 C10 C9 120.1(4) . . ?
N2 C10 C11 112.9(4) . . ?
C9 C10 C11 126.9(4) . . ?
N3 C11 C12 121.0(4) . . ?
N3 C11 C10 114.2(3) . . ?
C12 C11 C10 124.7(4) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.2(4) . . ?
N3 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N4 C16 C17 121.6(4) . . ?
N4 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N4 C20 C19 120.8(4) . . ?
N4 C20 C21 114.3(3) . . ?
C19 C20 C21 124.9(4) . . ?
N5 C21 C28 116.9(3) . . ?
N5 C21 C20 112.8(3) . . ?
C28 C21 C20 130.4(3) . . ?
N5 C22 C34 117.0(3) . . ?
N5 C22 C23 112.5(3) . . ?
C34 C22 C23 130.5(3) . . ?
N6 C23 C24 121.3(3) . . ?
N6 C23 C22 114.3(3) . . ?
C24 C23 C22 124.1(4) . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N6 C27 C26 121.2(4) . . ?
N6 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
N7 C28 C21 118.4(3) . . ?
N7 C28 C29 115.2(4) . . ?
C21 C28 C29 126.3(4) . . ?
N8 C29 C30 123.9(4) . . ?
N8 C29 C28 116.2(4) . . ?
C30 C29 C28 119.6(4) . . ?
C31 C30 C29 117.6(5) . . ?
C31 C30 H30 121.2 . . ?
C29 C30 H30 121.2 . . ?
C30 C31 C32 118.4(5) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
N8 C33 C32 123.8(6) . . ?
N8 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
N7 C34 C22 117.9(3) . . ?
N7 C34 C35 115.2(3) . . ?
C22 C34 C35 126.9(4) . . ?
N9 C35 C36 124.0(4) . . ?
N9 C35 C34 115.8(4) . . ?
C36 C35 C34 120.1(4) . . ?
C35 C36 C37 118.4(5) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C38 C37 C36 118.8(5) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 119.0(4) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
N9 C39 C38 123.5(5) . . ?
N9 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
N2 Cr1 N5 178.01(12) . . ?
N2 Cr1 N6 102.80(13) . . ?
N5 Cr1 N6 78.78(12) . . ?
N2 Cr1 N3 78.31(13) . . ?
N5 Cr1 N3 102.97(13) . . ?
N6 Cr1 N3 89.56(12) . . ?
N2 Cr1 N1 78.53(12) . . ?
N5 Cr1 N1 100.19(12) . . ?
N6 Cr1 N1 95.32(12) . . ?
N3 Cr1 N1 156.84(14) . . ?
N2 Cr1 N4 99.92(13) . . ?
N5 Cr1 N4 78.55(12) . . ?
N6 Cr1 N4 157.16(13) . . ?
N3 Cr1 N4 92.83(12) . . ?
N1 Cr1 N4 91.36(12) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Cr1 125.7(3) . . ?
C5 N1 Cr1 115.1(2) . . ?
C10 N2 C6 122.0(3) . . ?
C10 N2 Cr1 119.0(3) . . ?
C6 N2 Cr1 119.0(2) . . ?
C15 N3 C11 119.4(3) . . ?
C15 N3 Cr1 125.2(3) . . ?
C11 N3 Cr1 115.3(3) . . ?
C16 N4 C20 119.6(3) . . ?
C16 N4 Cr1 125.4(3) . . ?
C20 N4 Cr1 114.6(2) . . ?
C22 N5 C21 122.9(3) . . ?
C22 N5 Cr1 118.3(2) . . ?
C21 N5 Cr1 118.8(2) . . ?
C27 N6 C23 119.7(3) . . ?
C27 N6 Cr1 124.9(3) . . ?
C23 N6 Cr1 115.0(2) . . ?
C28 N7 C34 122.9(3) . . ?
C29 N8 C33 117.0(5) . . ?
C39 N9 C35 116.2(4) . . ?
F6 C41 F4 110.3(7) . . ?
F6 C41 F5 107.2(6) . . ?
F4 C41 F5 105.9(5) . . ?
F6 C41 S2 111.2(5) . . ?
F4 C41 S2 111.2(4) . . ?
F5 C41 S2 110.9(4) . . ?
O6 S2 O4 114.0(3) . . ?
O6 S2 O5 114.0(6) . . ?
O4 S2 O5 116.0(5) . . ?
O6 S2 C41 103.6(4) . . ?
O4 S2 C41 104.6(3) . . ?
O5 S2 C41 102.5(3) . . ?
F9A C42A F8A 116.7(8) . . ?
F9A C42A F7A 98.6(7) . . ?
F8A C42A F7A 101.5(7) . . ?
F9A C42A S3A 115.2(6) . . ?
F8A C42A S3A 113.8(6) . . ?
F7A C42A S3A 108.4(6) . . ?
O9A S3A O7A 107.4(5) . . ?
O9A S3A O8A 115.9(5) . . ?
O7A S3A O8A 117.0(6) . . ?
O9A S3A C42A 102.5(4) . . ?
O7A S3A C42A 103.6(5) . . ?
O8A S3A C42A 108.7(5) . . ?
F9B C42B F7B 105.8(14) . . ?
F9B C42B F8B 129.0(17) . . ?
F7B C42B F8B 107.5(16) . . ?
F9B C42B S3B 106.4(12) . . ?
F7B C42B S3B 110.4(11) . . ?
F8B C42B S3B 96.8(13) . . ?
O7B S3B O9B 114.3(10) . . ?
O7B S3B O8B 115.0(10) . . ?
O9B S3B O8B 119.6(10) . . ?
O7B S3B C42B 97.6(10) . . ?
O9B S3B C42B 102.1(8) . . ?
O8B S3B C42B 103.7(8) . . ?
F3 C40 F2 106.5(5) . . ?
F3 C40 F1 108.4(5) . . ?
F2 C40 F1 110.6(5) . . ?
F3 C40 S1 111.0(4) . . ?
F2 C40 S1 111.1(4) . . ?
F1 C40 S1 109.2(4) . . ?
O3 S1 O1 116.7(2) . . ?
O3 S1 O2 113.8(2) . . ?
O1 S1 O2 115.4(2) . . ?
O3 S1 C40 102.6(2) . . ?
O1 S1 C40 103.5(2) . . ?
O2 S1 C40 102.0(2) . . ?
N10 C43 C44 178.1(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.902
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_compound11
_database_code_depnum_ccdc_archive 'CCDC 1542325'
_audit_update_record             
;
2017-05-26 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 Cl6 Cr2 N6, 3(C5 H9 N O)'
_chemical_formula_sum            'C39 H43 Cl6 Cr2 N9 O3'
_chemical_formula_weight         1002.52
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H43 Cl6 Cr2 N9 O3'
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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   18.90091(13)
_cell_length_b                   18.90091(13)
_cell_length_c                   21.1210(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6534.46(12)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    26009
_cell_measurement_temperature    180.1(3)
_cell_measurement_theta_max      73.3500
_cell_measurement_theta_min      4.6440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.901
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.2869
_exptl_crystal_size_mid          0.0997
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63252
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         73.421
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -47.00   29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   38.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365  -99.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   96.00  140.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -61.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   46.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -61.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  141.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  111.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega  -77.00   -8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.0615  -38.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
 10 omega  -37.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.0615  -77.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega  -80.00   -9.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.0615  -57.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 12 omega -113.00  -80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.0615  -99.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   77.00  102.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   77.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   77.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   74.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   77.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   74.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   75.00  101.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   79.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000  120.0000 42

#__ type_ start__ end____ width___ exp.time_
 21 omega  129.00  158.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
 22 omega   79.00  105.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   81.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   45.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 24 omega   74.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega  109.00  134.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   61.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   77.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   30.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 27 omega  153.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   30.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   76.00  102.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   82.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   30.0000   90.0000 45

#__ type_ start__ end____ width___ exp.time_
 30 omega   72.00  134.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   30.0000   60.0000 62

#__ type_ start__ end____ width___ exp.time_
 31 omega  -41.00   35.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.0615   38.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 32 omega  -43.00  -17.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.0615  125.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega -119.00  -87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.0615  -99.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 34 omega   20.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.0615  -99.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 35 omega   58.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega   40.00   77.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 37 omega  100.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  178.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega   56.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -45.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 39 omega   52.00   78.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   54.00   79.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 41 omega   54.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499 -111.0000  120.0000 62

#__ type_ start__ end____ width___ exp.time_
 42 omega   51.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 43 omega  116.00  171.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   15.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 44 omega   23.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000 -150.0000 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_UB_11      -0.0459466000
_diffrn_orient_matrix_UB_12      -0.0940221000
_diffrn_orient_matrix_UB_13      -0.0033391000
_diffrn_orient_matrix_UB_21      -0.0805868000
_diffrn_orient_matrix_UB_22      -0.0004738000
_diffrn_orient_matrix_UB_23      -0.0122217000
_diffrn_orient_matrix_UB_31      0.0158387000
_diffrn_orient_matrix_UB_32      0.0044679000
_diffrn_orient_matrix_UB_33      -0.0718279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                15489
_reflns_number_total             16355
_reflns_odcompleteness_completeness 99.95
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.497
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         16355
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.026
_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)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          
;
 Refined as a 4-component inversion twin.

Crystal is twinned. The twinned operation is  a 2-fold rotation along the c axis,
 producing apparent Laue symmetry 6/m. The twin lay -100 0-10 001 was applied in shelxl, 
including racemic twinning. The twin fraction is 0.450(5) 
and the racemic twinning parameters are close to zero. [0.003(5) and 0.001(5)] 
Moreover, reflections hk2l are weak.
 There is almost translation symmetry c/2.
 Indeed the structure can be solved and refined in the smaller unit-cell
 with one complex and three solvent molecules, one of them being disordered
 over two positions. The ordering of this solvent molecule creates the superstructure.

;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.546(9) 0.450(5) 0.003(5) 0.001(5)
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.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C84(H84A,H84B), C65(H65A,H65B), C64(H64A,
 H64B), C63(H63A,H63B), C78(H78A,H78B), C79(H79A,H79B), C77(H77A,H77B),
 C93(H93A,H93B), C91(H91A,H91B), C92(H92A,H92B), C70(H70A,H70B), C71(H71A,H71B),
  C72(H72A,H72B), C100(H10D,H10E), C98(H98A,H98B), C99(H99A,H99B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C28(H28), C18(H18), C15(H15), C8(H8), C19(H19), C22(H22),
 C30(H30), C27(H27), C16(H16), C9(H9), C29(H29), C21(H21), C17(H17), C20(H20),
 C59(H59), C52(H52), C60(H60), C38(H38), C46(H46), C47(H47), C57(H57), C50(H50),
  C37(H37), C51(H51), C49(H49), C45(H45), C39(H39), C48(H48), C40(H40), C58(H58)
3.c Idealised Me refined as rotating group:
 C88(H88A,H88B,H88C), C67(H67A,H67B,H67C), C81(H81A,H81B,H81C), C95(H95A,H95B,
 H95C), C74(H74A,H74B,H74C), C102(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.54447(8) 0.68556(7) 0.67926(6) 0.0221(3) Uani 1 1 d . . . . .
Cr2 Cr 0.46782(7) 0.30153(7) 0.69786(7) 0.0211(3) Uani 1 1 d . . . . .
Cl5 Cl 0.44506(14) 0.17129(11) 0.69526(12) 0.0367(5) Uani 1 1 d . . . . .
Cl1 Cl 0.51129(12) 0.65265(13) 0.57321(11) 0.0336(4) Uani 1 1 d . . . . .
Cl3 Cl 0.57547(13) 0.70665(12) 0.78631(11) 0.0333(4) Uani 1 1 d . . . . .
Cl6 Cl 0.50230(13) 0.31935(13) 0.59118(11) 0.0345(4) Uani 1 1 d . . . . .
Cl2 Cl 0.56764(15) 0.81461(12) 0.66343(13) 0.0401(5) Uani 1 1 d . . . . .
Cl4 Cl 0.43421(13) 0.29396(12) 0.80416(10) 0.0325(4) Uani 1 1 d . . . . .
N2 N 0.4918(4) 0.4180(4) 0.6958(3) 0.0224(13) Uani 1 1 d . . . . .
N1 N 0.5900(4) 0.3651(4) 0.7226(4) 0.0245(14) Uani 1 1 d . . . . .
N3 N 0.3546(4) 0.2855(4) 0.6755(4) 0.0256(14) Uani 1 1 d . . . . .
N4 N 0.6587(4) 0.7007(4) 0.6648(4) 0.0235(13) Uani 1 1 d . . . . .
N5 N 0.5236(4) 0.5705(4) 0.6892(3) 0.0217(13) Uani 1 1 d . . . . .
N6 N 0.4217(4) 0.6248(4) 0.7016(4) 0.0257(14) Uani 1 1 d . . . . .
C24 C 0.5868(4) 0.5578(4) 0.6881(4) 0.0213(15) Uani 1 1 d . . . . .
C7 C 0.6316(5) 0.3292(5) 0.7438(5) 0.0284(17) Uani 1 1 d . . . . .
H7 H 0.6071 0.2715 0.7416 0.034 Uiso 1 1 calc R . . . .
C10 C 0.6999(5) 0.4956(5) 0.7519(5) 0.0303(18) Uani 1 1 d . . . . .
H10 H 0.7222 0.5530 0.7559 0.036 Uiso 1 1 calc R . . . .
C28 C 0.2662(5) 0.5326(6) 0.7523(5) 0.038(2) Uani 1 1 d . . . . .
H28 H 0.2130 0.5010 0.7697 0.045 Uiso 1 1 calc R . . . .
C18 C 0.2891(5) 0.2151(5) 0.6594(5) 0.0291(17) Uani 1 1 d . . . . .
H18 H 0.2908 0.1660 0.6647 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5705(4) 0.4780(4) 0.7023(4) 0.0221(15) Uani 1 1 d . . . . .
C15 C 0.2863(5) 0.3566(5) 0.6419(5) 0.0291(18) Uani 1 1 d . . . . .
H15 H 0.2869 0.4066 0.6349 0.035 Uiso 1 1 calc R . . . .
C8 C 0.7099(5) 0.3752(6) 0.7689(5) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.7391 0.3493 0.7828 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7252(5) 0.7715(5) 0.6492(4) 0.0289(17) Uani 1 1 d . . . . .
H19 H 0.7213 0.8196 0.6466 0.035 Uiso 1 1 calc R . . . .
C22 C 0.7353(5) 0.6321(5) 0.6547(5) 0.0298(18) Uani 1 1 d . . . . .
H22 H 0.7374 0.5829 0.6552 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3530(4) 0.3568(4) 0.6695(4) 0.0221(15) Uani 1 1 d . . . . .
C11 C 0.6237(5) 0.4477(4) 0.7250(4) 0.0228(15) Uani 1 1 d . . . . .
C26 C 0.3883(4) 0.5422(5) 0.7101(4) 0.0228(15) Uani 1 1 d . . . . .
C30 C 0.3780(5) 0.6598(5) 0.7169(5) 0.0291(17) Uani 1 1 d . . . . .
H30 H 0.4010 0.7168 0.7103 0.035 Uiso 1 1 calc R . . . .
C23 C 0.6649(4) 0.6313(4) 0.6698(4) 0.0206(14) Uani 1 1 d . . . . .
C27 C 0.3126(5) 0.4967(5) 0.7363(4) 0.0303(18) Uani 1 1 d . . . . .
H27 H 0.2914 0.4400 0.7436 0.036 Uiso 1 1 calc R . . . .
C25 C 0.4446(4) 0.5114(4) 0.6944(4) 0.0196(14) Uani 1 1 d . . . . .
C16 C 0.2177(5) 0.2819(5) 0.6244(5) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.1716 0.2809 0.6055 0.046 Uiso 1 1 calc R . . . .
C9 C 0.7439(5) 0.4580(6) 0.7732(5) 0.0335(19) Uani 1 1 d . . . . .
H9 H 0.7972 0.4902 0.7904 0.040 Uiso 1 1 calc R . . . .
C29 C 0.2998(5) 0.6158(6) 0.7423(5) 0.0336(19) Uani 1 1 d . . . . .
H29 H 0.2699 0.6423 0.7525 0.040 Uiso 1 1 calc R . . . .
C13 C 0.4286(4) 0.4305(4) 0.6872(4) 0.0207(14) Uani 1 1 d . . . . .
C21 C 0.8050(5) 0.7064(5) 0.6383(5) 0.0339(19) Uani 1 1 d . . . . .
H21 H 0.8550 0.7084 0.6285 0.041 Uiso 1 1 calc R . . . .
C17 C 0.2183(5) 0.2102(5) 0.6351(5) 0.0338(19) Uani 1 1 d . . . . .
H17 H 0.1716 0.1588 0.6261 0.041 Uiso 1 1 calc R . . . .
C20 C 0.7994(5) 0.7760(5) 0.6366(5) 0.0331(19) Uani 1 1 d . . . . .
H20 H 0.8462 0.8271 0.6269 0.040 Uiso 1 1 calc R . . . .
Cr4 Cr 0.46889(7) 0.32248(7) 0.19730(7) 0.0207(3) Uani 1 1 d . . . . .
Cr3 Cr 0.54299(8) 0.70548(7) 0.18061(7) 0.0237(3) Uani 1 1 d . . . . .
Cl12 Cl 0.57205(15) 0.72448(12) 0.28704(11) 0.0373(5) Uani 1 1 d . . . . .
Cl7 Cl 0.49835(12) 0.34143(13) 0.08989(10) 0.0317(4) Uani 1 1 d . . . . .
Cl8 Cl 0.44926(13) 0.19377(11) 0.19248(12) 0.0359(5) Uani 1 1 d . . . . .
Cl10 Cl 0.50779(12) 0.67468(14) 0.07448(11) 0.0348(4) Uani 1 1 d . . . . .
Cl9 Cl 0.43846(12) 0.31522(12) 0.30468(10) 0.0312(4) Uani 1 1 d . . . . .
Cl11 Cl 0.56975(15) 0.83620(12) 0.16691(13) 0.0435(5) Uani 1 1 d . . . . .
N36 N 0.5911(4) 0.3863(4) 0.2215(3) 0.0234(13) Uani 1 1 d . . . . .
N35 N 0.4902(4) 0.4381(4) 0.1963(3) 0.0223(13) Uani 1 1 d . . . . .
N33 N 0.6574(4) 0.7204(4) 0.1651(4) 0.0246(13) Uani 1 1 d . . . . .
N31 N 0.4202(4) 0.6438(4) 0.2025(3) 0.0258(13) Uani 1 1 d . . . . .
N32 N 0.5204(4) 0.5899(4) 0.1894(3) 0.0226(12) Uani 1 1 d . . . . .
N34 N 0.3540(4) 0.3045(3) 0.1764(3) 0.0216(13) Uani 1 1 d . . . . .
C59 C 0.7106(5) 0.3991(5) 0.2697(5) 0.0331(19) Uani 1 1 d . . . . .
H59 H 0.7413 0.3743 0.2828 0.040 Uiso 1 1 calc R . . . .
C52 C 0.2850(5) 0.3728(5) 0.1389(5) 0.0277(17) Uani 1 1 d . . . . .
H52 H 0.2853 0.4222 0.1301 0.033 Uiso 1 1 calc R . . . .
C60 C 0.6349(5) 0.3526(5) 0.2420(5) 0.0291(17) Uani 1 1 d . . . . .
H60 H 0.6132 0.2954 0.2373 0.035 Uiso 1 1 calc R . . . .
C54 C 0.4266(4) 0.4506(4) 0.1871(4) 0.0206(14) Uani 1 1 d . . . . .
C56 C 0.6233(5) 0.4690(5) 0.2260(4) 0.0238(15) Uani 1 1 d . . . . .
C38 C 0.2963(6) 0.6356(6) 0.2383(5) 0.036(2) Uani 1 1 d . . . . .
H38 H 0.2663 0.6623 0.2477 0.044 Uiso 1 1 calc R . . . .
C46 C 0.8027(5) 0.7238(5) 0.1384(5) 0.0347(19) Uani 1 1 d . . . . .
H46 H 0.8521 0.7247 0.1281 0.042 Uiso 1 1 calc R . . . .
C41 C 0.3844(4) 0.5610(5) 0.2078(4) 0.0242(15) Uani 1 1 d . . . . .
C47 C 0.7983(5) 0.7942(5) 0.1358(5) 0.0351(19) Uani 1 1 d . . . . .
H47 H 0.8453 0.8448 0.1255 0.042 Uiso 1 1 calc R . . . .
C57 C 0.6952(5) 0.5172(5) 0.2566(5) 0.0315(18) Uani 1 1 d . . . . .
H57 H 0.7138 0.5735 0.2633 0.038 Uiso 1 1 calc R . . . .
C43 C 0.5842(4) 0.5774(4) 0.1889(4) 0.0217(15) Uani 1 1 d . . . . .
C44 C 0.6624(4) 0.6509(4) 0.1706(4) 0.0224(15) Uani 1 1 d . . . . .
C50 C 0.2198(5) 0.2269(5) 0.1349(5) 0.0338(19) Uani 1 1 d . . . . .
H50 H 0.1739 0.1749 0.1258 0.041 Uiso 1 1 calc R . . . .
C37 C 0.3768(6) 0.6798(6) 0.2177(5) 0.0336(19) Uani 1 1 d . . . . .
H37 H 0.4019 0.7375 0.2142 0.040 Uiso 1 1 calc R . . . .
C51 C 0.2173(5) 0.2972(5) 0.1218(5) 0.0327(19) Uani 1 1 d . . . . .
H51 H 0.1710 0.2946 0.1018 0.039 Uiso 1 1 calc R . . . .
C49 C 0.2892(5) 0.2325(5) 0.1610(5) 0.0285(17) Uani 1 1 d . . . . .
H49 H 0.2910 0.1838 0.1682 0.034 Uiso 1 1 calc R . . . .
C55 C 0.5683(4) 0.4988(5) 0.2022(4) 0.0233(15) Uani 1 1 d . . . . .
C45 C 0.7334(5) 0.6509(5) 0.1563(5) 0.0279(17) Uani 1 1 d . . . . .
H45 H 0.7353 0.6017 0.1587 0.033 Uiso 1 1 calc R . . . .
C39 C 0.2601(5) 0.5504(6) 0.2452(5) 0.038(2) Uani 1 1 d . . . . .
H39 H 0.2054 0.5185 0.2597 0.045 Uiso 1 1 calc R . . . .
C48 C 0.7240(5) 0.7902(5) 0.1486(5) 0.0312(18) Uani 1 1 d . . . . .
H48 H 0.7207 0.8386 0.1455 0.037 Uiso 1 1 calc R . . . .
C42 C 0.4415(4) 0.5307(4) 0.1938(4) 0.0198(14) Uani 1 1 d . . . . .
C40 C 0.3063(5) 0.5142(5) 0.2302(5) 0.0310(17) Uani 1 1 d . . . . .
H40 H 0.2837 0.4570 0.2355 0.037 Uiso 1 1 calc R . . . .
C58 C 0.7416(5) 0.4824(5) 0.2782(5) 0.034(2) Uani 1 1 d . . . . .
H58 H 0.7929 0.5152 0.2982 0.041 Uiso 1 1 calc R . . . .
C53 C 0.3507(4) 0.3745(4) 0.1683(4) 0.0219(15) Uani 1 1 d . . . . .
O82 O 0.8818(5) 0.8463(7) 0.4882(6) 0.071(3) Uani 1 1 d . . . . .
N87 N 0.7476(6) 0.8153(6) 0.4830(5) 0.048(2) Uani 1 1 d . . . . .
C85 C 0.7616(13) 0.9447(12) 0.4959(10) 0.090(6) Uani 1 1 d . . . . .
H85A H 0.7555 0.9565 0.5405 0.108 Uiso 1 1 calc R . . . .
H85B H 0.7537 0.9824 0.4681 0.108 Uiso 1 1 calc R . . . .
C86 C 0.7014(8) 0.8571(10) 0.4797(8) 0.068(4) Uani 1 1 d . . . . .
H86A H 0.6558 0.8336 0.5104 0.082 Uiso 1 1 calc R . . . .
H86B H 0.6789 0.8529 0.4367 0.082 Uiso 1 1 calc R . . . .
C83 C 0.8296(7) 0.8664(7) 0.4859(6) 0.046(2) Uani 1 1 d . . . . .
C88 C 0.7097(8) 0.7276(9) 0.4773(8) 0.066(4) Uani 1 1 d . . . . .
H88A H 0.7518 0.7118 0.4792 0.099 Uiso 1 1 calc GR . . . .
H88B H 0.6809 0.7100 0.4367 0.099 Uiso 1 1 calc GR . . . .
H88C H 0.6708 0.7013 0.5120 0.099 Uiso 1 1 calc GR . . . .
C84 C 0.8459(10) 0.9531(9) 0.4846(8) 0.067(4) Uani 1 1 d . . . . .
H84A H 0.8686 0.9791 0.4432 0.080 Uiso 1 1 calc R . . . .
H84B H 0.8847 0.9862 0.5185 0.080 Uiso 1 1 calc R . . . .
O61 O -0.0205(5) 0.1275(5) 0.3197(6) 0.066(3) Uani 1 1 d . . . . .
N66 N 0.0843(5) 0.2607(5) 0.3176(5) 0.044(2) Uani 1 1 d . . . . .
C67 C 0.0366(8) 0.3004(8) 0.3118(8) 0.063(4) Uani 1 1 d . . . . .
H67A H -0.0216 0.2591 0.3106 0.095 Uiso 1 1 calc GR . . . .
H67B H 0.0515 0.3326 0.2727 0.095 Uiso 1 1 calc GR . . . .
H67C H 0.0472 0.3365 0.3482 0.095 Uiso 1 1 calc GR . . . .
C62 C 0.0522(6) 0.1784(6) 0.3188(5) 0.042(2) Uani 1 1 d . . . . .
C65 C 0.1720(7) 0.3060(7) 0.3153(7) 0.059(3) Uani 1 1 d . . . . .
H65A H 0.1942 0.3510 0.3466 0.071 Uiso 1 1 calc R . . . .
H65B H 0.1914 0.3292 0.2726 0.071 Uiso 1 1 calc R . . . .
C64 C 0.1978(8) 0.2443(11) 0.3312(9) 0.077(5) Uani 1 1 d . . . . .
H64A H 0.2129 0.2478 0.3765 0.093 Uiso 1 1 calc R . . . .
H64B H 0.2451 0.2532 0.3051 0.093 Uiso 1 1 calc R . . . .
C63 C 0.1228(8) 0.1615(8) 0.3164(7) 0.058(3) Uani 1 1 d . . . . .
H63A H 0.1273 0.1420 0.2739 0.070 Uiso 1 1 calc R . . . .
H63B H 0.1157 0.1201 0.3483 0.070 Uiso 1 1 calc R . . . .
O75 O 0.4803(8) 0.4968(6) 0.8129(5) 0.076(3) Uani 1 1 d . . . . .
N80 N 0.5422(7) 0.5152(7) 0.9043(6) 0.060(3) Uani 1 1 d . . . . .
C78 C 0.4390(7) 0.4669(9) 0.9784(6) 0.057(3) Uani 1 1 d . . . . .
H78A H 0.4312 0.5101 0.9981 0.068 Uiso 1 1 calc R . . . .
H78B H 0.4103 0.4169 1.0045 0.068 Uiso 1 1 calc R . . . .
C76 C 0.4770(9) 0.4893(7) 0.8731(6) 0.054(3) Uani 1 1 d . . . . .
C81 C 0.6224(9) 0.5480(11) 0.8778(9) 0.077(5) Uani 1 1 d . . . . .
H81A H 0.6221 0.5647 0.8339 0.115 Uiso 1 1 calc GR . . . .
H81B H 0.6387 0.5063 0.8787 0.115 Uiso 1 1 calc GR . . . .
H81C H 0.6613 0.5955 0.9026 0.115 Uiso 1 1 calc GR . . . .
C79 C 0.5290(7) 0.4945(10) 0.9745(6) 0.060(4) Uani 1 1 d . . . . .
H79A H 0.5402 0.4502 0.9858 0.072 Uiso 1 1 calc R . . . .
H79B H 0.5624 0.5429 1.0014 0.072 Uiso 1 1 calc R . . . .
C77 C 0.4050(10) 0.4500(11) 0.9116(8) 0.074(4) Uani 1 1 d . . . . .
H77A H 0.3735 0.3905 0.9030 0.088 Uiso 1 1 calc R . . . .
H77B H 0.3694 0.4737 0.9044 0.088 Uiso 1 1 calc R . . . .
O89 O 1.0462(5) 0.8782(6) 0.3219(6) 0.074(3) Uani 1 1 d . . . . .
N94 N 0.9169(5) 0.7749(6) 0.3144(5) 0.047(2) Uani 1 1 d . . . . .
C93 C 0.8317(7) 0.7600(10) 0.3207(8) 0.073(5) Uani 1 1 d . . . . .
H93A H 0.8079 0.7357 0.3623 0.088 Uiso 1 1 calc R . . . .
H93B H 0.7960 0.7237 0.2866 0.088 Uiso 1 1 calc R . . . .
C90 C 0.9718(6) 0.8523(7) 0.3230(6) 0.043(2) Uani 1 1 d . . . . .
C91 C 0.9321(9) 0.9021(9) 0.3304(8) 0.065(4) Uani 1 1 d . . . . .
H91A H 0.9562 0.9493 0.3011 0.077 Uiso 1 1 calc R . . . .
H91B H 0.9379 0.9225 0.3743 0.077 Uiso 1 1 calc R . . . .
C92 C 0.8436(9) 0.8446(12) 0.3145(8) 0.077(5) Uani 1 1 d . . . . .
H92A H 0.8074 0.8522 0.3443 0.092 Uiso 1 1 calc R . . . .
H92B H 0.8313 0.8543 0.2709 0.092 Uiso 1 1 calc R . . . .
C95 C 0.9311(10) 0.7066(8) 0.3107(8) 0.067(4) Uani 1 1 d . . . . .
H95A H 0.9080 0.6720 0.3483 0.101 Uiso 1 1 calc GR . . . .
H95B H 0.9899 0.7269 0.3088 0.101 Uiso 1 1 calc GR . . . .
H95C H 0.9048 0.6745 0.2726 0.101 Uiso 1 1 calc GR . . . .
O68 O 0.1333(6) 0.1619(6) 0.4840(7) 0.076(3) Uani 1 1 d . . . . .
N73 N 0.2405(5) 0.1407(5) 0.4810(5) 0.044(2) Uani 1 1 d . . . . .
C70 C 0.1137(9) 0.0244(7) 0.4931(8) 0.067(4) Uani 1 1 d . . . . .
H70A H 0.0892 0.0086 0.5358 0.080 Uiso 1 1 calc R . . . .
H70B H 0.0697 -0.0006 0.4610 0.080 Uiso 1 1 calc R . . . .
C71 C 0.1761(12) -0.0015(8) 0.4829(8) 0.077(5) Uani 1 1 d . . . . .
H71A H 0.1693 -0.0431 0.5146 0.092 Uiso 1 1 calc R . . . .
H71B H 0.1705 -0.0250 0.4401 0.092 Uiso 1 1 calc R . . . .
C69 C 0.1615(6) 0.1163(6) 0.4860(6) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.3054(7) 0.2252(9) 0.4784(7) 0.060(3) Uani 1 1 d . . . . .
H74A H 0.3405 0.2377 0.5157 0.089 Uiso 1 1 calc GR . . . .
H74B H 0.2816 0.2609 0.4778 0.089 Uiso 1 1 calc GR . . . .
H74C H 0.3378 0.2341 0.4400 0.089 Uiso 1 1 calc GR . . . .
C72 C 0.2576(10) 0.0739(11) 0.4903(8) 0.070(4) Uani 1 1 d . . . . .
H72A H 0.2805 0.0764 0.5329 0.084 Uiso 1 1 calc R . . . .
H72B H 0.2966 0.0758 0.4580 0.084 Uiso 1 1 calc R . . . .
O96 O 0.5588(8) 0.5487(7) 0.3174(5) 0.077(3) Uani 1 1 d . . . . .
N101 N 0.4715(6) 0.4995(7) 0.3994(5) 0.049(2) Uani 1 1 d . . . . .
C102 C 0.4039(11) 0.4954(12) 0.3628(10) 0.091(6) Uani 1 1 d . . . . .
H10A H 0.3627 0.4380 0.3553 0.136 Uiso 1 1 calc GR . . . .
H10B H 0.4244 0.5231 0.3221 0.136 Uiso 1 1 calc GR . . . .
H10C H 0.3791 0.5222 0.3863 0.136 Uiso 1 1 calc GR . . . .
C97 C 0.5431(8) 0.5239(6) 0.3734(5) 0.045(2) Uani 1 1 d . . . . .
C100 C 0.4629(6) 0.4633(7) 0.4628(6) 0.048(3) Uani 1 1 d . . . . .
H10D H 0.4310 0.4029 0.4613 0.058 Uiso 1 1 calc R . . . .
H10E H 0.4370 0.4834 0.4931 0.058 Uiso 1 1 calc R . . . .
C98 C 0.5977(7) 0.5108(7) 0.4147(6) 0.051(3) Uani 1 1 d . . . . .
H98A H 0.6529 0.5597 0.4165 0.061 Uiso 1 1 calc R . . . .
H98B H 0.6022 0.4632 0.4008 0.061 Uiso 1 1 calc R . . . .
C99 C 0.5525(6) 0.4943(7) 0.4796(5) 0.042(2) Uani 1 1 d . . . . .
H99A H 0.5581 0.4528 0.5042 0.050 Uiso 1 1 calc R . . . .
H99B H 0.5750 0.5452 0.5049 0.050 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
Cr1 Cl1 2.325(3) . ?
Cr1 Cl3 2.320(3) . ?
Cr1 Cl2 2.277(2) . ?
Cr1 N4 2.054(7) . ?
Cr1 N5 2.018(6) . ?
Cr1 N6 2.065(7) . ?
Cr2 Cl5 2.278(2) . ?
Cr2 Cl6 2.323(3) . ?
Cr2 Cl4 2.318(3) . ?
Cr2 N2 2.015(7) . ?
Cr2 N1 2.067(7) . ?
Cr2 N3 2.062(7) . ?
N2 C12 1.354(10) . ?
N2 C13 1.340(10) . ?
N1 C7 1.347(10) . ?
N1 C11 1.359(10) . ?
N3 C18 1.331(11) . ?
N3 C14 1.368(10) . ?
N4 C19 1.339(10) . ?
N4 C23 1.378(9) . ?
N5 C24 1.330(10) . ?
N5 C25 1.348(9) . ?
N6 C26 1.373(10) . ?
N6 C30 1.330(10) . ?
C24 C12 1.413(10) . ?
C24 C23 1.486(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(11) . ?
C10 C9 1.413(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.394(12) . ?
C28 C29 1.386(14) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(12) . ?
C12 C11 1.466(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(11) . ?
C15 C16 1.407(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.362(11) . ?
C22 C21 1.406(11) . ?
C14 C13 1.459(10) . ?
C26 C27 1.364(11) . ?
C26 C25 1.483(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(12) . ?
C27 H27 0.9500 . ?
C25 C13 1.411(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(13) . ?
C9 H9 0.9500 . ?
C29 H29 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.372(13) . ?
C17 H17 0.9500 . ?
C20 H20 0.9500 . ?
Cr4 Cl7 2.321(3) . ?
Cr4 Cl8 2.272(2) . ?
Cr4 Cl9 2.327(3) . ?
Cr4 N36 2.065(7) . ?
Cr4 N35 2.014(6) . ?
Cr4 N34 2.070(6) . ?
Cr3 Cl12 2.299(3) . ?
Cr3 Cl10 2.328(3) . ?
Cr3 Cl11 2.279(2) . ?
Cr3 N33 2.062(7) . ?
Cr3 N31 2.063(7) . ?
Cr3 N32 2.014(7) . ?
N36 C60 1.344(10) . ?
N36 C56 1.367(10) . ?
N35 C54 1.350(10) . ?
N35 C55 1.348(10) . ?
N33 C44 1.368(10) . ?
N33 C48 1.336(10) . ?
N31 C41 1.364(10) . ?
N31 C37 1.342(11) . ?
N32 C43 1.340(10) . ?
N32 C42 1.348(10) . ?
N34 C49 1.339(10) . ?
N34 C53 1.367(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(12) . ?
C59 C58 1.391(13) . ?
C52 H52 0.9500 . ?
C52 C51 1.407(11) . ?
C52 C53 1.376(10) . ?
C60 H60 0.9500 . ?
C54 C42 1.401(10) . ?
C54 C53 1.490(9) . ?
C56 C57 1.362(11) . ?
C56 C55 1.497(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.389(13) . ?
C38 C39 1.406(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(14) . ?
C46 C45 1.398(11) . ?
C41 C42 1.482(10) . ?
C41 C40 1.372(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.410(12) . ?
C43 C44 1.488(9) . ?
C43 C55 1.388(10) . ?
C44 C45 1.376(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(12) . ?
C50 C49 1.377(12) . ?
C37 H37 0.9500 . ?
C51 H51 0.9500 . ?
C49 H49 0.9500 . ?
C45 H45 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.389(12) . ?
C48 H48 0.9500 . ?
C40 H40 0.9500 . ?
C58 H58 0.9500 . ?
O82 C83 1.223(15) . ?
N87 C86 1.442(14) . ?
N87 C83 1.358(15) . ?
N87 C88 1.446(18) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.51(3) . ?
C85 C84 1.54(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C83 C84 1.509(17) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O61 C62 1.222(14) . ?
N66 C67 1.438(16) . ?
N66 C62 1.358(14) . ?
N66 C65 1.438(14) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C62 C63 1.519(16) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.51(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.53(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O75 C76 1.278(16) . ?
N80 C76 1.261(18) . ?
N80 C81 1.435(16) . ?
N80 C79 1.522(17) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.512(15) . ?
C78 C77 1.515(19) . ?
C76 C77 1.43(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
O89 C90 1.237(14) . ?
N94 C93 1.497(16) . ?
N94 C90 1.316(15) . ?
N94 C95 1.445(16) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C92 1.50(3) . ?
C90 C91 1.476(16) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.51(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O68 C69 1.220(13) . ?
N73 C69 1.328(14) . ?
N73 C74 1.448(15) . ?
N73 C72 1.466(15) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.50(2) . ?
C70 C69 1.512(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.49(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O96 C97 1.252(14) . ?
N101 C102 1.462(15) . ?
N101 C97 1.312(16) . ?
N101 C100 1.476(15) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C97 C98 1.465(16) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C100 C99 1.532(13) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.563(16) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Cr1 Cl1 174.89(9) . . ?
Cl2 Cr1 Cl1 91.53(10) . . ?
Cl2 Cr1 Cl3 93.57(9) . . ?
N4 Cr1 Cl1 91.1(2) . . ?
N4 Cr1 Cl3 87.9(2) . . ?
N4 Cr1 Cl2 101.70(19) . . ?
N4 Cr1 N6 157.3(3) . . ?
N5 Cr1 Cl1 86.0(2) . . ?
N5 Cr1 Cl3 88.9(2) . . ?
N5 Cr1 Cl2 177.5(2) . . ?
N5 Cr1 N4 78.0(2) . . ?
N5 Cr1 N6 79.5(2) . . ?
N6 Cr1 Cl1 89.6(2) . . ?
N6 Cr1 Cl3 89.4(2) . . ?
N6 Cr1 Cl2 100.94(19) . . ?
Cl5 Cr2 Cl6 91.20(9) . . ?
Cl5 Cr2 Cl4 93.38(9) . . ?
Cl4 Cr2 Cl6 175.40(9) . . ?
N2 Cr2 Cl5 176.8(2) . . ?
N2 Cr2 Cl6 85.8(2) . . ?
N2 Cr2 Cl4 89.6(2) . . ?
N2 Cr2 N1 78.2(2) . . ?
N2 Cr2 N3 78.7(2) . . ?
N1 Cr2 Cl5 100.78(18) . . ?
N1 Cr2 Cl6 90.6(2) . . ?
N1 Cr2 Cl4 89.0(2) . . ?
N3 Cr2 Cl5 102.41(18) . . ?
N3 Cr2 Cl6 89.7(2) . . ?
N3 Cr2 Cl4 88.9(2) . . ?
N3 Cr2 N1 156.8(2) . . ?
C12 N2 Cr2 117.7(5) . . ?
C13 N2 Cr2 117.5(5) . . ?
C13 N2 C12 124.8(6) . . ?
C7 N1 Cr2 123.7(5) . . ?
C7 N1 C11 120.6(7) . . ?
C11 N1 Cr2 115.1(5) . . ?
C18 N3 Cr2 125.6(5) . . ?
C18 N3 C14 119.7(7) . . ?
C14 N3 Cr2 114.1(5) . . ?
C19 N4 Cr1 124.8(5) . . ?
C19 N4 C23 119.1(7) . . ?
C23 N4 Cr1 116.0(5) . . ?
C24 N5 Cr1 118.8(5) . . ?
C24 N5 C25 125.0(6) . . ?
C25 N5 Cr1 116.1(5) . . ?
C26 N6 Cr1 114.3(5) . . ?
C30 N6 Cr1 125.7(6) . . ?
C30 N6 C26 119.2(7) . . ?
N5 C24 C12 116.9(7) . . ?
N5 C24 C23 113.5(6) . . ?
C12 C24 C23 129.6(6) . . ?
N1 C7 H7 119.4 . . ?
N1 C7 C8 121.2(7) . . ?
C8 C7 H7 119.4 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.9(8) . . ?
C9 C10 H10 120.6 . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C29 C28 C27 118.2(8) . . ?
N3 C18 H18 118.6 . . ?
N3 C18 C17 122.8(7) . . ?
C17 C18 H18 118.6 . . ?
N2 C12 C24 115.7(6) . . ?
N2 C12 C11 112.8(7) . . ?
C24 C12 C11 131.5(7) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(7) . . ?
C16 C15 H15 120.3 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(8) . . ?
C9 C8 H8 120.4 . . ?
N4 C19 H19 119.2 . . ?
N4 C19 C20 121.5(7) . . ?
C20 C19 H19 119.2 . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(7) . . ?
C21 C22 H22 120.3 . . ?
N3 C14 C15 120.2(7) . . ?
N3 C14 C13 115.0(6) . . ?
C15 C14 C13 124.4(7) . . ?
N1 C11 C10 120.4(7) . . ?
N1 C11 C12 114.6(7) . . ?
C10 C11 C12 124.8(7) . . ?
N6 C26 C25 113.9(6) . . ?
C27 C26 N6 120.7(7) . . ?
C27 C26 C25 125.1(7) . . ?
N6 C30 H30 118.8 . . ?
N6 C30 C29 122.3(8) . . ?
C29 C30 H30 118.8 . . ?
N4 C23 C24 113.1(6) . . ?
C22 C23 N4 121.3(7) . . ?
C22 C23 C24 125.4(7) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(8) . . ?
C26 C27 H27 119.7 . . ?
N5 C25 C26 114.0(6) . . ?
N5 C25 C13 116.0(6) . . ?
C13 C25 C26 129.9(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(8) . . ?
C8 C9 H9 120.1 . . ?
C28 C29 C30 119.0(8) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N2 C13 C14 113.6(6) . . ?
N2 C13 C25 116.6(6) . . ?
C25 C13 C14 129.8(7) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(8) . . ?
C20 C21 H21 120.6 . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.3(7) . . ?
C16 C17 H17 120.8 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20 120.1 . . ?
Cl7 Cr4 Cl9 174.31(9) . . ?
Cl8 Cr4 Cl7 91.12(9) . . ?
Cl8 Cr4 Cl9 94.44(9) . . ?
N36 Cr4 Cl7 92.3(2) . . ?
N36 Cr4 Cl8 99.95(18) . . ?
N36 Cr4 Cl9 88.0(2) . . ?
N36 Cr4 N34 157.5(2) . . ?
N35 Cr4 Cl7 85.4(2) . . ?
N35 Cr4 Cl8 176.3(2) . . ?
N35 Cr4 Cl9 89.1(2) . . ?
N35 Cr4 N36 79.1(3) . . ?
N35 Cr4 N34 78.5(2) . . ?
N34 Cr4 Cl7 88.2(2) . . ?
N34 Cr4 Cl8 102.58(17) . . ?
N34 Cr4 Cl9 89.4(2) . . ?
Cl12 Cr3 Cl10 175.27(9) . . ?
Cl11 Cr3 Cl12 92.79(10) . . ?
Cl11 Cr3 Cl10 91.69(10) . . ?
N33 Cr3 Cl12 88.9(2) . . ?
N33 Cr3 Cl10 91.7(2) . . ?
N33 Cr3 Cl11 100.5(2) . . ?
N33 Cr3 N31 156.9(3) . . ?
N31 Cr3 Cl12 89.0(2) . . ?
N31 Cr3 Cl10 88.5(2) . . ?
N31 Cr3 Cl11 102.6(2) . . ?
N32 Cr3 Cl12 89.1(2) . . ?
N32 Cr3 Cl10 86.5(2) . . ?
N32 Cr3 Cl11 177.9(2) . . ?
N32 Cr3 N33 78.6(3) . . ?
N32 Cr3 N31 78.3(2) . . ?
C60 N36 Cr4 125.2(6) . . ?
C60 N36 C56 119.4(7) . . ?
C56 N36 Cr4 114.5(5) . . ?
C54 N35 Cr4 118.6(5) . . ?
C55 N35 Cr4 117.6(5) . . ?
C55 N35 C54 123.7(6) . . ?
C44 N33 Cr3 115.2(5) . . ?
C48 N33 Cr3 125.7(6) . . ?
C48 N33 C44 119.1(7) . . ?
C41 N31 Cr3 116.0(5) . . ?
C37 N31 Cr3 124.6(6) . . ?
C37 N31 C41 119.1(8) . . ?
C43 N32 Cr3 118.0(5) . . ?
C43 N32 C42 124.9(7) . . ?
C42 N32 Cr3 117.0(5) . . ?
C49 N34 Cr4 124.8(5) . . ?
C49 N34 C53 119.5(7) . . ?
C53 N34 Cr4 114.8(5) . . ?
C60 C59 H59 120.3 . . ?
C60 C59 C58 119.4(8) . . ?
C58 C59 H59 120.3 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C53 C52 C51 119.5(7) . . ?
N36 C60 C59 121.5(8) . . ?
N36 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
N35 C54 C42 117.3(6) . . ?
N35 C54 C53 112.4(6) . . ?
C42 C54 C53 130.3(7) . . ?
N36 C56 C55 114.3(7) . . ?
C57 C56 N36 121.6(7) . . ?
C57 C56 C55 123.7(7) . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(8) . . ?
C39 C38 H38 120.6 . . ?
C47 C46 H46 120.5 . . ?
C47 C46 C45 118.9(8) . . ?
C45 C46 H46 120.5 . . ?
N31 C41 C42 112.9(6) . . ?
N31 C41 C40 121.5(7) . . ?
C40 C41 C42 125.2(7) . . ?
C46 C47 H47 120.4 . . ?
C46 C47 C48 119.1(8) . . ?
C48 C47 H47 120.4 . . ?
C56 C57 H57 120.5 . . ?
C56 C57 C58 119.1(8) . . ?
C58 C57 H57 120.5 . . ?
N32 C43 C44 113.4(7) . . ?
N32 C43 C55 117.1(7) . . ?
C55 C43 C44 129.5(7) . . ?
N33 C44 C43 114.0(7) . . ?
N33 C44 C45 121.2(6) . . ?
C45 C44 C43 124.7(7) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.7(7) . . ?
N31 C37 C38 122.1(9) . . ?
N31 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C52 C51 H51 120.8 . . ?
C50 C51 C52 118.3(7) . . ?
C50 C51 H51 120.8 . . ?
N34 C49 C50 121.9(7) . . ?
N34 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
N35 C55 C56 112.4(6) . . ?
N35 C55 C43 116.8(7) . . ?
C43 C55 C56 130.7(7) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.5(8) . . ?
C44 C45 H45 120.3 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.3(8) . . ?
C40 C39 H39 120.9 . . ?
N33 C48 C47 122.0(8) . . ?
N33 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
N32 C42 C54 115.6(7) . . ?
N32 C42 C41 114.2(6) . . ?
C54 C42 C41 130.2(7) . . ?
C41 C40 C39 120.0(8) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C59 C58 C57 118.6(8) . . ?
C59 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
N34 C53 C52 120.8(7) . . ?
N34 C53 C54 114.5(6) . . ?
C52 C53 C54 124.4(7) . . ?
C86 N87 C88 122.4(12) . . ?
C83 N87 C86 113.6(11) . . ?
C83 N87 C88 123.7(10) . . ?
H85A C85 H85B 108.9 . . ?
C86 C85 H85A 110.8 . . ?
C86 C85 H85B 110.8 . . ?
C86 C85 C84 104.6(12) . . ?
C84 C85 H85A 110.8 . . ?
C84 C85 H85B 110.8 . . ?
N87 C86 C85 105.1(11) . . ?
N87 C86 H86A 110.7 . . ?
N87 C86 H86B 110.7 . . ?
C85 C86 H86A 110.7 . . ?
C85 C86 H86B 110.7 . . ?
H86A C86 H86B 108.8 . . ?
O82 C83 N87 126.3(12) . . ?
O82 C83 C84 125.5(12) . . ?
N87 C83 C84 108.2(10) . . ?
N87 C88 H88A 109.5 . . ?
N87 C88 H88B 109.5 . . ?
N87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C84 H84A 110.9 . . ?
C85 C84 H84B 110.9 . . ?
C83 C84 C85 104.3(12) . . ?
C83 C84 H84A 110.9 . . ?
C83 C84 H84B 110.9 . . ?
H84A C84 H84B 108.9 . . ?
C67 N66 C65 121.6(11) . . ?
C62 N66 C67 124.2(10) . . ?
C62 N66 C65 113.8(10) . . ?
N66 C67 H67A 109.5 . . ?
N66 C67 H67B 109.5 . . ?
N66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O61 C62 N66 125.7(11) . . ?
O61 C62 C63 126.5(11) . . ?
N66 C62 C63 107.7(9) . . ?
N66 C65 H65A 110.8 . . ?
N66 C65 H65B 110.8 . . ?
N66 C65 C64 104.8(10) . . ?
H65A C65 H65B 108.9 . . ?
C64 C65 H65A 110.8 . . ?
C64 C65 H65B 110.8 . . ?
C65 C64 H64A 110.8 . . ?
C65 C64 H64B 110.8 . . ?
C65 C64 C63 104.6(10) . . ?
H64A C64 H64B 108.9 . . ?
C63 C64 H64A 110.8 . . ?
C63 C64 H64B 110.8 . . ?
C62 C63 C64 103.9(10) . . ?
C62 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
C76 N80 C81 125.5(15) . . ?
C76 N80 C79 114.0(11) . . ?
C81 N80 C79 119.6(13) . . ?
H78A C78 H78B 108.4 . . ?
C79 C78 H78A 110.1 . . ?
C79 C78 H78B 110.1 . . ?
C79 C78 C77 107.9(12) . . ?
C77 C78 H78A 110.1 . . ?
C77 C78 H78B 110.1 . . ?
O75 C76 C77 127.1(13) . . ?
N80 C76 O75 119.5(15) . . ?
N80 C76 C77 113.3(12) . . ?
N80 C81 H81A 109.5 . . ?
N80 C81 H81B 109.5 . . ?
N80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N80 C79 H79A 112.0 . . ?
N80 C79 H79B 112.0 . . ?
C78 C79 N80 98.8(10) . . ?
C78 C79 H79A 112.0 . . ?
C78 C79 H79B 112.0 . . ?
H79A C79 H79B 109.7 . . ?
C78 C77 H77A 111.2 . . ?
C78 C77 H77B 111.2 . . ?
C76 C77 C78 103.1(12) . . ?
C76 C77 H77A 111.2 . . ?
C76 C77 H77B 111.2 . . ?
H77A C77 H77B 109.1 . . ?
C90 N94 C93 111.8(10) . . ?
C90 N94 C95 127.3(11) . . ?
C95 N94 C93 120.0(12) . . ?
N94 C93 H93A 111.2 . . ?
N94 C93 H93B 111.2 . . ?
N94 C93 C92 102.6(11) . . ?
H93A C93 H93B 109.2 . . ?
C92 C93 H93A 111.2 . . ?
C92 C93 H93B 111.2 . . ?
O89 C90 N94 123.0(11) . . ?
O89 C90 C91 126.1(12) . . ?
N94 C90 C91 110.8(10) . . ?
C90 C91 H91A 110.8 . . ?
C90 C91 H91B 110.8 . . ?
C90 C91 C92 104.6(12) . . ?
H91A C91 H91B 108.9 . . ?
C92 C91 H91A 110.8 . . ?
C92 C91 H91B 110.8 . . ?
C93 C92 C91 105.6(10) . . ?
C93 C92 H92A 110.6 . . ?
C93 C92 H92B 110.6 . . ?
C91 C92 H92A 110.6 . . ?
C91 C92 H92B 110.6 . . ?
H92A C92 H92B 108.8 . . ?
N94 C95 H95A 109.5 . . ?
N94 C95 H95B 109.5 . . ?
N94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C69 N73 C74 124.8(10) . . ?
C69 N73 C72 112.6(10) . . ?
C74 N73 C72 121.7(11) . . ?
H70A C70 H70B 108.9 . . ?
C71 C70 H70A 110.9 . . ?
C71 C70 H70B 110.9 . . ?
C71 C70 C69 104.2(11) . . ?
C69 C70 H70A 110.9 . . ?
C69 C70 H70B 110.9 . . ?
C70 C71 H71A 110.5 . . ?
C70 C71 H71B 110.5 . . ?
H71A C71 H71B 108.7 . . ?
C72 C71 C70 106.2(10) . . ?
C72 C71 H71A 110.5 . . ?
C72 C71 H71B 110.5 . . ?
O68 C69 N73 124.3(11) . . ?
O68 C69 C70 126.4(12) . . ?
N73 C69 C70 109.2(10) . . ?
N73 C74 H74A 109.5 . . ?
N73 C74 H74B 109.5 . . ?
N73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N73 C72 C71 104.0(11) . . ?
N73 C72 H72A 111.0 . . ?
N73 C72 H72B 111.0 . . ?
C71 C72 H72A 111.0 . . ?
C71 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
C102 N101 C100 124.4(13) . . ?
C97 N101 C102 121.2(13) . . ?
C97 N101 C100 113.4(9) . . ?
N101 C102 H10A 109.5 . . ?
N101 C102 H10B 109.5 . . ?
N101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O96 C97 N101 122.5(12) . . ?
O96 C97 C98 124.8(12) . . ?
N101 C97 C98 112.5(10) . . ?
N101 C100 H10D 111.6 . . ?
N101 C100 H10E 111.6 . . ?
N101 C100 C99 100.9(9) . . ?
H10D C100 H10E 109.4 . . ?
C99 C100 H10D 111.6 . . ?
C99 C100 H10E 111.6 . . ?
C97 C98 H98A 111.5 . . ?
C97 C98 H98B 111.5 . . ?
C97 C98 C99 101.2(9) . . ?
H98A C98 H98B 109.3 . . ?
C99 C98 H98A 111.5 . . ?
C99 C98 H98B 111.5 . . ?
C100 C99 C98 105.2(9) . . ?
C100 C99 H99A 110.7 . . ?
C100 C99 H99B 110.7 . . ?
C98 C99 H99A 110.7 . . ?
C98 C99 H99B 110.7 . . ?
H99A C99 H99B 108.8 . . ?

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 N4 C19 C20 -176.3(7) . . . . ?
Cr1 N4 C23 C24 -2.8(9) . . . . ?
Cr1 N4 C23 C22 173.0(7) . . . . ?
Cr1 N5 C24 C12 173.0(6) . . . . ?
Cr1 N5 C24 C23 -8.7(10) . . . . ?
Cr1 N5 C25 C26 -16.4(9) . . . . ?
Cr1 N5 C25 C13 166.5(6) . . . . ?
Cr1 N6 C26 C27 167.8(7) . . . . ?
Cr1 N6 C26 C25 -6.6(9) . . . . ?
Cr1 N6 C30 C29 -168.2(7) . . . . ?
Cr2 N2 C12 C24 167.9(6) . . . . ?
Cr2 N2 C12 C11 -13.8(10) . . . . ?
Cr2 N2 C13 C14 -10.3(10) . . . . ?
Cr2 N2 C13 C25 171.7(6) . . . . ?
Cr2 N1 C7 C8 -170.0(7) . . . . ?
Cr2 N1 C11 C10 168.2(7) . . . . ?
Cr2 N1 C11 C12 -7.1(9) . . . . ?
Cr2 N3 C18 C17 -169.4(7) . . . . ?
Cr2 N3 C14 C15 166.5(7) . . . . ?
Cr2 N3 C14 C13 -7.0(10) . . . . ?
N2 C12 C11 N1 13.4(11) . . . . ?
N2 C12 C11 C10 -161.6(9) . . . . ?
N1 C7 C8 C9 1.5(16) . . . . ?
N3 C18 C17 C16 3.3(16) . . . . ?
N3 C14 C13 N2 11.2(11) . . . . ?
N3 C14 C13 C25 -171.1(8) . . . . ?
N4 C19 C20 C21 2.0(15) . . . . ?
N5 C24 C12 N2 20.2(12) . . . . ?
N5 C24 C12 C11 -157.7(8) . . . . ?
N5 C24 C23 N4 7.3(10) . . . . ?
N5 C24 C23 C22 -168.4(9) . . . . ?
N5 C25 C13 N2 20.2(12) . . . . ?
N5 C25 C13 C14 -157.4(8) . . . . ?
N6 C26 C27 C28 2.8(14) . . . . ?
N6 C26 C25 N5 15.0(11) . . . . ?
N6 C26 C25 C13 -168.4(9) . . . . ?
N6 C30 C29 C28 0.3(15) . . . . ?
C24 N5 C25 C26 165.9(8) . . . . ?
C24 N5 C25 C13 -11.3(13) . . . . ?
C24 C12 C11 N1 -168.6(9) . . . . ?
C24 C12 C11 C10 16.3(15) . . . . ?
C7 N1 C11 C10 -2.8(13) . . . . ?
C7 N1 C11 C12 -178.1(8) . . . . ?
C7 C8 C9 C10 -0.4(16) . . . . ?
C18 N3 C14 C15 -5.3(13) . . . . ?
C18 N3 C14 C13 -178.8(8) . . . . ?
C12 N2 C13 C14 168.8(8) . . . . ?
C12 N2 C13 C25 -9.2(13) . . . . ?
C12 C24 C23 N4 -174.7(8) . . . . ?
C12 C24 C23 C22 9.7(15) . . . . ?
C15 C14 C13 N2 -161.9(8) . . . . ?
C15 C14 C13 C25 15.7(15) . . . . ?
C15 C16 C17 C18 -3.8(17) . . . . ?
C19 N4 C23 C24 179.4(8) . . . . ?
C19 N4 C23 C22 -4.7(13) . . . . ?
C22 C21 C20 C19 -1.9(16) . . . . ?
C14 N3 C18 C17 1.3(14) . . . . ?
C14 C15 C16 C17 0.0(17) . . . . ?
C11 N1 C7 C8 0.1(14) . . . . ?
C11 C10 C9 C8 -2.2(16) . . . . ?
C26 N6 C30 C29 1.0(14) . . . . ?
C26 C25 C13 N2 -156.4(8) . . . . ?
C26 C25 C13 C14 26.0(15) . . . . ?
C30 N6 C26 C27 -2.6(13) . . . . ?
C30 N6 C26 C25 -177.0(8) . . . . ?
C23 N4 C19 C20 1.3(14) . . . . ?
C23 C24 C12 N2 -157.7(8) . . . . ?
C23 C24 C12 C11 24.3(15) . . . . ?
C23 C22 C21 C20 -1.4(15) . . . . ?
C27 C28 C29 C30 -0.2(16) . . . . ?
C27 C26 C25 N5 -159.1(8) . . . . ?
C27 C26 C25 C13 17.5(15) . . . . ?
C25 N5 C24 C12 -9.3(13) . . . . ?
C25 N5 C24 C23 169.0(8) . . . . ?
C25 C26 C27 C28 176.6(9) . . . . ?
C16 C15 C14 N3 4.6(15) . . . . ?
C16 C15 C14 C13 177.5(9) . . . . ?
C9 C10 C11 N1 3.8(14) . . . . ?
C9 C10 C11 C12 178.5(9) . . . . ?
C29 C28 C27 C26 -1.4(16) . . . . ?
C13 N2 C12 C24 -11.3(13) . . . . ?
C13 N2 C12 C11 167.0(8) . . . . ?
C21 C22 C23 N4 4.8(14) . . . . ?
C21 C22 C23 C24 -179.9(9) . . . . ?
Cr4 N36 C60 C59 -166.1(7) . . . . ?
Cr4 N36 C56 C57 162.9(7) . . . . ?
Cr4 N36 C56 C55 -9.8(9) . . . . ?
Cr4 N35 C54 C42 172.8(6) . . . . ?
Cr4 N35 C54 C53 -9.4(9) . . . . ?
Cr4 N35 C55 C56 -15.6(10) . . . . ?
Cr4 N35 C55 C43 167.5(6) . . . . ?
Cr4 N34 C49 C50 -166.0(7) . . . . ?
Cr4 N34 C53 C52 163.1(7) . . . . ?
Cr4 N34 C53 C54 -10.3(9) . . . . ?
Cr3 N33 C44 C43 -2.0(9) . . . . ?
Cr3 N33 C44 C45 174.5(7) . . . . ?
Cr3 N33 C48 C47 -176.6(7) . . . . ?
Cr3 N31 C41 C42 -2.3(9) . . . . ?
Cr3 N31 C41 C40 171.3(7) . . . . ?
Cr3 N31 C37 C38 -173.2(8) . . . . ?
Cr3 N32 C43 C44 -10.2(10) . . . . ?
Cr3 N32 C43 C55 172.8(6) . . . . ?
Cr3 N32 C42 C54 167.7(6) . . . . ?
Cr3 N32 C42 C41 -14.6(9) . . . . ?
N36 C56 C57 C58 6.7(15) . . . . ?
N36 C56 C55 N35 16.4(11) . . . . ?
N36 C56 C55 C43 -167.2(9) . . . . ?
N35 C54 C42 N32 19.8(11) . . . . ?
N35 C54 C42 C41 -157.4(8) . . . . ?
N35 C54 C53 N34 12.7(11) . . . . ?
N35 C54 C53 C52 -160.4(9) . . . . ?
N33 C44 C45 C46 2.6(14) . . . . ?
N31 C41 C42 N32 10.8(11) . . . . ?
N31 C41 C42 C54 -171.9(8) . . . . ?
N31 C41 C40 C39 3.3(15) . . . . ?
N32 C43 C44 N33 7.7(11) . . . . ?
N32 C43 C44 C45 -168.7(9) . . . . ?
N32 C43 C55 N35 18.7(12) . . . . ?
N32 C43 C55 C56 -157.6(9) . . . . ?
C60 N36 C56 C57 -6.7(13) . . . . ?
C60 N36 C56 C55 -179.4(8) . . . . ?
C60 C59 C58 C57 -1.7(15) . . . . ?
C54 N35 C55 C56 167.4(7) . . . . ?
C54 N35 C55 C43 -9.5(13) . . . . ?
C56 N36 C60 C59 2.3(14) . . . . ?
C56 C57 C58 C59 -2.4(15) . . . . ?
C38 C39 C40 C41 -1.6(16) . . . . ?
C46 C47 C48 N33 2.0(16) . . . . ?
C41 N31 C37 C38 -0.3(14) . . . . ?
C47 C46 C45 C44 0.5(15) . . . . ?
C57 C56 C55 N35 -156.2(9) . . . . ?
C57 C56 C55 C43 20.2(15) . . . . ?
C43 N32 C42 C54 -10.8(13) . . . . ?
C43 N32 C42 C41 166.9(8) . . . . ?
C43 C44 C45 C46 178.7(9) . . . . ?
C44 N33 C48 C47 1.0(14) . . . . ?
C44 C43 C55 N35 -157.8(8) . . . . ?
C44 C43 C55 C56 26.0(16) . . . . ?
C37 N31 C41 C42 -175.9(8) . . . . ?
C37 N31 C41 C40 -2.3(13) . . . . ?
C37 C38 C39 C40 -0.8(17) . . . . ?
C51 C52 C53 N34 5.6(14) . . . . ?
C51 C52 C53 C54 178.3(9) . . . . ?
C51 C50 C49 N34 2.4(16) . . . . ?
C49 N34 C53 C52 -6.5(13) . . . . ?
C49 N34 C53 C54 -179.9(8) . . . . ?
C49 C50 C51 C52 -3.2(16) . . . . ?
C55 N35 C54 C42 -10.2(13) . . . . ?
C55 N35 C54 C53 167.6(8) . . . . ?
C55 C56 C57 C58 178.7(9) . . . . ?
C55 C43 C44 N33 -175.8(9) . . . . ?
C55 C43 C44 C45 7.9(15) . . . . ?
C45 C46 C47 C48 -2.7(16) . . . . ?
C39 C38 C37 N31 1.8(16) . . . . ?
C48 N33 C44 C43 -179.8(8) . . . . ?
C48 N33 C44 C45 -3.3(13) . . . . ?
C42 N32 C43 C44 168.3(8) . . . . ?
C42 N32 C43 C55 -8.7(13) . . . . ?
C42 C54 C53 N34 -169.9(8) . . . . ?
C42 C54 C53 C52 17.0(15) . . . . ?
C42 C41 C40 C39 176.0(9) . . . . ?
C40 C41 C42 N32 -162.5(9) . . . . ?
C40 C41 C42 C54 14.8(15) . . . . ?
C58 C59 C60 N36 1.8(15) . . . . ?
C53 N34 C49 C50 2.4(14) . . . . ?
C53 C52 C51 C50 -0.7(16) . . . . ?
C53 C54 C42 N32 -157.5(8) . . . . ?
C53 C54 C42 C41 25.2(15) . . . . ?
O82 C83 C84 C85 -168.6(15) . . . . ?
N87 C83 C84 C85 12.5(17) . . . . ?
C86 N87 C83 O82 -179.0(14) . . . . ?
C86 N87 C83 C84 -0.1(17) . . . . ?
C86 C85 C84 C83 -19.5(18) . . . . ?
C83 N87 C86 C85 -12.7(18) . . . . ?
C88 N87 C86 C85 173.1(14) . . . . ?
C88 N87 C83 O82 -5(2) . . . . ?
C88 N87 C83 C84 174.0(13) . . . . ?
C84 C85 C86 N87 19.5(19) . . . . ?
O61 C62 C63 C64 -167.7(14) . . . . ?
N66 C62 C63 C64 14.5(15) . . . . ?
N66 C65 C64 C63 21.6(17) . . . . ?
C67 N66 C62 O61 -5(2) . . . . ?
C67 N66 C62 C63 172.5(12) . . . . ?
C67 N66 C65 C64 173.0(13) . . . . ?
C62 N66 C65 C64 -13.5(17) . . . . ?
C65 N66 C62 O61 -178.6(13) . . . . ?
C65 N66 C62 C63 -0.8(15) . . . . ?
C65 C64 C63 C62 -21.9(16) . . . . ?
O75 C76 C77 C78 -175.2(12) . . . . ?
N80 C76 C77 C78 8.0(17) . . . . ?
C76 N80 C79 C78 -12.7(16) . . . . ?
C81 N80 C76 O75 -5(2) . . . . ?
C81 N80 C76 C77 172.0(14) . . . . ?
C81 N80 C79 C78 177.8(14) . . . . ?
C79 N80 C76 O75 -173.9(11) . . . . ?
C79 N80 C76 C77 3.2(17) . . . . ?
C79 C78 C77 C76 -15.8(17) . . . . ?
C77 C78 C79 N80 16.6(16) . . . . ?
O89 C90 C91 C92 168.2(15) . . . . ?
N94 C93 C92 C91 -21.1(17) . . . . ?
N94 C90 C91 C92 -8.8(17) . . . . ?
C93 N94 C90 O89 177.7(14) . . . . ?
C93 N94 C90 C91 -5.2(17) . . . . ?
C90 N94 C93 C92 16.9(17) . . . . ?
C90 C91 C92 C93 18.8(17) . . . . ?
C95 N94 C93 C92 -173.2(13) . . . . ?
C95 N94 C90 O89 9(2) . . . . ?
C95 N94 C90 C91 -174.3(13) . . . . ?
C70 C71 C72 N73 -19.7(17) . . . . ?
C71 C70 C69 O68 171.8(15) . . . . ?
C71 C70 C69 N73 -7.1(17) . . . . ?
C69 N73 C72 C71 16.3(17) . . . . ?
C69 C70 C71 C72 16.7(17) . . . . ?
C74 N73 C69 O68 6(2) . . . . ?
C74 N73 C69 C70 -175.0(12) . . . . ?
C74 N73 C72 C71 -174.1(12) . . . . ?
C72 N73 C69 O68 175.3(14) . . . . ?
C72 N73 C69 C70 -5.8(17) . . . . ?
O96 C97 C98 C99 171.3(11) . . . . ?
N101 C97 C98 C99 -14.8(13) . . . . ?
N101 C100 C99 C98 -24.8(11) . . . . ?
C102 N101 C97 O96 3.7(19) . . . . ?
C102 N101 C97 C98 -170.4(12) . . . . ?
C102 N101 C100 C99 -174.3(13) . . . . ?
C97 N101 C100 C99 17.0(13) . . . . ?
C97 C98 C99 C100 24.3(11) . . . . ?
C100 N101 C97 O96 172.8(11) . . . . ?
C100 N101 C97 C98 -1.3(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-1 1 0 0.0364 -0.9991 1.0009 0.0003 -0.0482 0.0800 -0.0114
1 -1 0 0.0364 0.9991 -1.0009 -0.0003 0.0482 -0.0800 0.0114
0 0 1 0.1434 -0.0019 0.0006 1.0013 -0.0033 -0.0121 -0.0719
0 0 -1 0.1434 0.0019 -0.0006 -1.0013 0.0033 0.0121 0.0719
-1 0 0 0.0135 -1.0004 0.0032 -0.0021 0.0457 0.0806 -0.0157
1 0 0 0.0135 1.0004 -0.0032 0.0021 -0.0457 -0.0806 0.0157

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.546(9)
2 0.450(5)
3 0.003(5)
4 0.001(5)


