# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 1944150'
loop_
_audit_author_name
_audit_author_address
'PILAR GOMEZ SAL'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

_audit_creation_date             2014-05-19T17:24:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H36 I2 N4 Ru1'
_chemical_formula_sum            'C20 H36 I2 N4 Ru'
_chemical_formula_weight         687.4
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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                   17.0495(10)
_cell_length_b                   9.9661(8)
_cell_length_c                   18.6572(17)
_cell_angle_alpha                90
_cell_angle_beta                 115.397(6)
_cell_angle_gamma                90
_cell_volume                     2863.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    234
_cell_measurement_theta_min      3.43
_cell_measurement_theta_max      16.45
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 2 0.084
7 -1 -8 0.143
2 -1 7 0.16
2 1 -19 0.134
-6 0 1 0.094
7 4 -3 0.113
2 -4 1 0.131
10 1 -2 0.138
-4 -3 2 0.117

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_T_max  0.32

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_number            10233
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             3269
_reflns_number_gt                2144
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0422P)²+15.9921P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3269
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.874
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.005
_refine_diff_density_max         0.845
_refine_diff_density_min         -1.02
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ru Ru 1 1 0 0.04594(17) Uani 1 2 d S . .
I1 I 1.13879(3) 0.84797(4) 0.01520(2) 0.06714(16) Uani 1 1 d . . .
N1 N 0.9308(3) 0.7505(4) 0.0576(2) 0.0550(11) Uani 1 1 d . . .
N2 N 1.1049(3) 1.0982(4) 0.1750(2) 0.0551(11) Uani 1 1 d . . .
C1 C 0.9551(4) 0.8440(5) 0.0377(3) 0.0511(13) Uani 1 1 d . . .
C2 C 1.0661(3) 1.0626(5) 0.1113(3) 0.0513(13) Uani 1 1 d . . .
C11 C 0.9049(3) 0.6221(5) 0.0754(3) 0.0503(12) Uani 1 1 d . . .
C12 C 0.9826(5) 0.5323(7) 0.1132(5) 0.089(2) Uani 1 1 d . . .
H12A H 1.009 0.5196 0.0774 0.133 Uiso 1 1 calc R . .
H12B H 0.9648 0.4471 0.1252 0.133 Uiso 1 1 calc R . .
H12C H 1.0238 0.5729 0.1613 0.133 Uiso 1 1 calc R . .
C13 C 0.8409(5) 0.5625(6) -0.0050(4) 0.085(2) Uani 1 1 d . . .
H13A H 0.7912 0.6201 -0.0286 0.128 Uiso 1 1 calc R . .
H13B H 0.8227 0.4751 0.0034 0.128 Uiso 1 1 calc R . .
H13C H 0.8691 0.5555 -0.0397 0.128 Uiso 1 1 calc R . .
C14 C 0.8587(6) 0.6442(7) 0.1277(6) 0.104(3) Uani 1 1 d . . .
H14A H 0.8092 0.701 0.1008 0.156 Uiso 1 1 calc R . .
H14B H 0.8976 0.6863 0.1763 0.156 Uiso 1 1 calc R . .
H14C H 0.84 0.5594 0.1393 0.156 Uiso 1 1 calc R . .
C21 C 1.1604(3) 1.1379(5) 0.2558(3) 0.0500(12) Uani 1 1 d . . .
C22 C 1.1465(6) 1.0330(10) 0.3082(4) 0.117(3) Uani 1 1 d . . .
H22A H 1.1647 0.9468 0.298 0.175 Uiso 1 1 calc R . .
H22B H 1.086 1.0295 0.2969 0.175 Uiso 1 1 calc R . .
H22C H 1.1798 1.0563 0.363 0.175 Uiso 1 1 calc R . .
C23 C 1.1320(5) 1.2706(8) 0.2719(5) 0.105(3) Uani 1 1 d . . .
H23A H 1.0729 1.2648 0.2647 0.157 Uiso 1 1 calc R . .
H23B H 1.1364 1.3359 0.236 0.157 Uiso 1 1 calc R . .
H23C H 1.1684 1.2968 0.3256 0.157 Uiso 1 1 calc R . .
C24 C 1.2518(4) 1.1373(10) 0.2659(5) 0.114(3) Uani 1 1 d . . .
H24A H 1.2664 1.0494 0.2546 0.171 Uiso 1 1 calc R . .
H24B H 1.2898 1.1613 0.3195 0.171 Uiso 1 1 calc R . .
H24C H 1.2581 1.201 0.2301 0.171 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ru C2 1.991(5) 5_775 ?
Ru C2 1.991(5) . ?
Ru C1 1.990(5) 5_775 ?
Ru C1 1.990(5) . ?
Ru I1 2.7203(5) . ?
Ru I1 2.7203(5) 5_775 ?
N1 C1 1.145(6) . ?
N1 C11 1.438(6) . ?
N2 C2 1.141(6) . ?
N2 C21 1.449(6) . ?
C11 C12 1.501(8) . ?
C11 C14 1.511(9) . ?
C11 C13 1.545(8) . ?
C21 C23 1.483(8) . ?
C21 C24 1.486(9) . ?
C21 C22 1.519(10) . ?

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
C2 Ru C2 180.00(18) 5_775 . ?
C2 Ru C1 90.42(18) 5_775 5_775 ?
C2 Ru C1 89.58(18) . 5_775 ?
C2 Ru C1 89.58(18) 5_775 . ?
C2 Ru C1 90.42(18) . . ?
C1 Ru C1 180.0(2) 5_775 . ?
C2 Ru I1 90.69(17) 5_775 . ?
C2 Ru I1 89.31(17) . . ?
C1 Ru I1 91.30(17) 5_775 . ?
C1 Ru I1 88.70(17) . . ?
C2 Ru I1 89.31(17) 5_775 5_775 ?
C2 Ru I1 90.69(17) . 5_775 ?
C1 Ru I1 88.70(17) 5_775 5_775 ?
C1 Ru I1 91.30(17) . 5_775 ?
I1 Ru I1 180.000(17) . 5_775 ?
C1 N1 C11 171.5(5) . . ?
C2 N2 C21 175.3(6) . . ?
N1 C1 Ru 176.9(5) . . ?
N2 C2 Ru 179.1(5) . . ?
N1 C11 C12 110.0(5) . . ?
N1 C11 C14 108.4(5) . . ?
C12 C11 C14 112.5(6) . . ?
N1 C11 C13 106.0(4) . . ?
C12 C11 C13 109.9(5) . . ?
C14 C11 C13 109.7(6) . . ?
N2 C21 C23 109.3(4) . . ?
N2 C21 C24 108.2(5) . . ?
C23 C21 C24 113.2(6) . . ?
N2 C21 C22 105.6(5) . . ?
C23 C21 C22 109.1(7) . . ?
C24 C21 C22 111.2(6) . . ?

# END of CIF
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1944151'
loop_
_audit_author_name
_audit_author_address
'Pilar Gomez-Sal'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

_audit_creation_date             2012-06-12T12:10:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H40 Cl6 F4 I2 N4 Ru1'
_chemical_formula_sum            'C28 H40 Cl6 F4 I2 N4 Ru'
_chemical_formula_weight         1076.21
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   9.1900(5)
_cell_length_b                   9.434(2)
_cell_length_c                   13.143(3)
_cell_angle_alpha                88.54(2)
_cell_angle_beta                 69.663(12)
_cell_angle_gamma                86.654(16)
_cell_volume                     1066.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    245
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      16.13
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 4 -1 0.242
-7 1 -11 0.162
10 1 13 0.206
0 2 3 0.101
14 -1 3 0.229
-1 -5 -7 0.207
-5 -1 -3 0.15
-1 -9 6 0.245

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.546

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_number            9023
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             4846
_reflns_number_gt                3307
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0341P)²+3.1802P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4846
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.007
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.154

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ru1 Ru 0 0 0.5 0.02222(12) Uani 1 2 d S . .
I1 I 0.90306(4) 0.29948(3) 0.24080(2) 0.03736(11) Uani 1 1 d . . .
Cl1 Cl -0.21307(12) 0.12124(12) 0.45948(8) 0.0338(2) Uani 1 1 d . . .
Cl3 Cl 0.6528(3) 0.7195(2) 0.27464(18) 0.1096(8) Uani 1 1 d . . .
Cl4 Cl 0.5899(3) 1.0118(2) 0.23517(19) 0.1034(7) Uani 1 1 d . . .
C6 C 0.1241(5) 0.1726(5) 0.4585(3) 0.0275(9) Uani 1 1 d . . .
C1 C -0.0890(5) 0.0621(4) 0.6544(3) 0.0287(9) Uani 1 1 d . . .
F1 F 0.6982(3) 0.4632(3) 0.1175(2) 0.0472(7) Uani 1 1 d . . .
F2 F 1.2322(3) 0.3811(3) 0.0616(2) 0.0517(8) Uani 1 1 d . . .
N2 N -0.1383(4) 0.0931(4) 0.7451(3) 0.0353(9) Uani 1 1 d . . .
C2 C -0.1978(6) 0.1195(6) 0.8617(3) 0.0413(12) Uani 1 1 d . . .
C3 C -0.2789(8) -0.0116(7) 0.9154(5) 0.0718(19) Uani 1 1 d . . .
H3A H -0.2051 -0.0916 0.9005 0.108 Uiso 1 1 calc R . .
H3B H -0.3597 -0.0294 0.8874 0.108 Uiso 1 1 calc R . .
H3C H -0.3233 0.0026 0.9924 0.108 Uiso 1 1 calc R . .
C4 C -0.3100(8) 0.2484(7) 0.8834(5) 0.075(2) Uani 1 1 d . . .
H4A H -0.2556 0.3301 0.8486 0.113 Uiso 1 1 calc R . .
H4B H -0.3546 0.2642 0.9602 0.113 Uiso 1 1 calc R . .
H4C H -0.3911 0.2326 0.8552 0.113 Uiso 1 1 calc R . .
C5 C -0.0615(8) 0.1424(8) 0.8969(5) 0.0712(19) Uani 1 1 d . . .
H5A H 0.007 0.0587 0.8818 0.107 Uiso 1 1 calc R . .
H5B H -0.098 0.1613 0.9733 0.107 Uiso 1 1 calc R . .
H5C H -0.0065 0.2217 0.8579 0.107 Uiso 1 1 calc R . .
N1 N 0.1985(4) 0.2706(4) 0.4318(3) 0.0325(8) Uani 1 1 d . . .
C7 C 0.3017(6) 0.3872(5) 0.3889(4) 0.0399(11) Uani 1 1 d . . .
C8 C 0.3482(7) 0.3818(7) 0.2666(5) 0.0664(18) Uani 1 1 d . . .
H8A H 0.4031 0.2928 0.2407 0.1 Uiso 1 1 calc R . .
H8B H 0.4141 0.4582 0.2346 0.1 Uiso 1 1 calc R . .
H8C H 0.2567 0.3911 0.2469 0.1 Uiso 1 1 calc R . .
C9 C 0.4471(8) 0.3559(8) 0.4165(6) 0.079(2) Uani 1 1 d . . .
H9A H 0.4975 0.2682 0.3834 0.118 Uiso 1 1 calc R . .
H9B H 0.4198 0.3483 0.4938 0.118 Uiso 1 1 calc R . .
H9C H 0.5165 0.4314 0.3898 0.118 Uiso 1 1 calc R . .
C10 C 0.2159(9) 0.5208(7) 0.4348(9) 0.138(5) Uani 1 1 d . . .
H10A H 0.1888 0.5188 0.5123 0.208 Uiso 1 1 calc R . .
H10B H 0.123 0.5316 0.417 0.208 Uiso 1 1 calc R . .
H10C H 0.28 0.5992 0.4052 0.208 Uiso 1 1 calc R . .
C11 C 0.8495(5) 0.4810(5) 0.0610(3) 0.0317(10) Uani 1 1 d . . .
C12 C 0.9618(5) 0.4187(5) 0.0967(3) 0.0323(10) Uani 1 1 d . . .
C13 C 1.1149(6) 0.4386(5) 0.0328(3) 0.0358(11) Uani 1 1 d . . .
C14 C 0.6017(8) 0.8879(7) 0.3330(5) 0.0629(16) Uani 1 1 d . . .
H14A H 0.5023 0.8862 0.3917 0.076 Uiso 1 1 calc R . .
H14B H 0.6789 0.9145 0.3629 0.076 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ru1 C1 1.995(4) . ?
Ru1 C1 1.995(4) 2_556 ?
Ru1 C6 1.998(4) . ?
Ru1 C6 1.998(4) 2_556 ?
Ru1 Cl1 2.4204(11) . ?
Ru1 Cl1 2.4204(11) 2_556 ?
I1 C12 2.096(4) . ?
Cl3 C14 1.749(6) . ?
Cl4 C14 1.743(7) . ?
C6 N1 1.155(5) . ?
C1 N2 1.158(5) . ?
F1 C11 1.347(5) . ?
F2 C13 1.343(5) . ?
N2 C2 1.460(5) . ?
C2 C3 1.511(8) . ?
C2 C4 1.513(7) . ?
C2 C5 1.506(7) . ?
N1 C7 1.465(5) . ?
C7 C10 1.472(8) . ?
C7 C8 1.514(7) . ?
C7 C9 1.514(8) . ?
C11 C12 1.372(6) . ?
C11 C13 1.379(6) 2_765 ?
C12 C13 1.387(6) . ?
C13 C11 1.379(6) 2_765 ?

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
C1 Ru1 C1 180.00(12) . 2_556 ?
C1 Ru1 C6 91.30(16) . . ?
C1 Ru1 C6 88.70(16) 2_556 . ?
C1 Ru1 C6 88.70(16) . 2_556 ?
C1 Ru1 C6 91.30(16) 2_556 2_556 ?
C6 Ru1 C6 180.0(2) . 2_556 ?
C1 Ru1 Cl1 91.30(13) . . ?
C1 Ru1 Cl1 88.70(13) 2_556 . ?
C6 Ru1 Cl1 90.81(12) . . ?
C6 Ru1 Cl1 89.19(12) 2_556 . ?
C1 Ru1 Cl1 88.70(13) . 2_556 ?
C1 Ru1 Cl1 91.30(13) 2_556 2_556 ?
C6 Ru1 Cl1 89.19(12) . 2_556 ?
C6 Ru1 Cl1 90.81(12) 2_556 2_556 ?
Cl1 Ru1 Cl1 180.00(5) . 2_556 ?
N1 C6 Ru1 178.1(4) . . ?
N2 C1 Ru1 177.3(4) . . ?
C1 N2 C2 175.1(5) . . ?
N2 C2 C3 106.7(4) . . ?
N2 C2 C4 108.4(4) . . ?
C3 C2 C4 111.2(5) . . ?
N2 C2 C5 108.0(4) . . ?
C3 C2 C5 110.5(5) . . ?
C4 C2 C5 111.9(5) . . ?
C6 N1 C7 174.6(4) . . ?
N1 C7 C10 108.1(4) . . ?
N1 C7 C8 106.3(4) . . ?
C10 C7 C8 112.7(6) . . ?
N1 C7 C9 107.8(4) . . ?
C10 C7 C9 114.0(6) . . ?
C8 C7 C9 107.5(5) . . ?
F1 C11 C12 119.9(4) . . ?
F1 C11 C13 117.7(4) . 2_765 ?
C12 C11 C13 122.4(4) . 2_765 ?
C11 C12 C13 116.7(4) . . ?
C11 C12 I1 121.3(3) . . ?
C13 C12 I1 122.1(3) . . ?
F2 C13 C11 118.4(4) . 2_765 ?
F2 C13 C12 120.6(4) . . ?
C11 C13 C12 120.9(4) 2_765 . ?
Cl4 C14 Cl3 109.8(3) . . ?

# END of CIF
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1944154'
loop_
_audit_author_name
_audit_author_address
'Pilar Gomez-Sal'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

_audit_creation_date             2019-07-25T12:26:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H36 Br2 F4 I2 N4 Ru1'
_chemical_formula_sum            'C28 H40 Br2 Cl4 F4 I2 N4 Ru'
_chemical_formula_weight         1165.13
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.3125(4)
_cell_length_b                   9.3992(4)
_cell_length_c                   12.7543(5)
_cell_angle_alpha                71.7590(10)
_cell_angle_beta                 81.883(2)
_cell_angle_gamma                80.600(2)
_cell_volume                     1041.20(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    241
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      16.21
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.076
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_number            8243
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_full        25.75
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_reflns_number_total             3500
_reflns_number_gt                3153
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.1691P)²+11.2754P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.017(3)
_refine_ls_number_reflns         3500
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_ref         0.2633
_refine_ls_wR_factor_gt          0.2074
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.205
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.346

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ru1 Ru 0 0 0.5 0.0196(4) Uani 1 2 d S . .
I1 I -0.30238(8) 0.36061(9) 0.23409(6) 0.0360(4) Uani 1 1 d . . .
Br1 Br -0.15349(14) 0.25612(14) 0.47273(10) 0.0393(5) Uani 1 1 d . . .
N1 N 0.1246(11) 0.1055(12) 0.2486(7) 0.036(2) Uani 1 1 d . . .
N2 N 0.2447(11) 0.1181(11) 0.5865(8) 0.032(2) Uani 1 1 d . . .
C6 C 0.4976(16) 0.080(2) 0.6156(15) 0.062(5) Uani 1 1 d . . .
H6A H 0.5244 0.1146 0.5371 0.093 Uiso 1 1 calc R . .
H6B H 0.4922 -0.0266 0.638 0.093 Uiso 1 1 calc R . .
H6C H 0.5698 0.1 0.6542 0.093 Uiso 1 1 calc R . .
C7 C 0.3547(12) 0.1597(14) 0.6424(8) 0.031(2) Uani 1 1 d . . .
C9 C 0.3224(18) 0.082(2) 0.1094(14) 0.066(5) Uani 1 1 d . . .
H9A H 0.3816 0.127 0.1433 0.1 Uiso 1 1 calc R . .
H9B H 0.3511 0.1073 0.0312 0.1 Uiso 1 1 calc R . .
H9C H 0.3355 -0.0253 0.1415 0.1 Uiso 1 1 calc R . .
C11 C 0.347(3) 0.3350(19) 0.5991(18) 0.080(7) Uani 1 1 d . . .
H11A H 0.2509 0.3798 0.6194 0.12 Uiso 1 1 calc R . .
H11B H 0.3664 0.3663 0.5198 0.12 Uiso 1 1 calc R . .
H11C H 0.4181 0.367 0.6313 0.12 Uiso 1 1 calc R . .
C5 C 0.1579(14) 0.0795(13) 0.5504(8) 0.034(3) Uani 1 1 d . . .
C13 C 0.1638(15) 0.1426(14) 0.1289(10) 0.039(3) Uani 1 1 d . . .
C14 C 0.1478(19) 0.3174(19) 0.0812(12) 0.057(4) Uani 1 1 d . . .
H14A H 0.2129 0.3565 0.1143 0.085 Uiso 1 1 calc R . .
H14B H 0.0489 0.3585 0.0975 0.085 Uiso 1 1 calc R . .
H14C H 0.1719 0.3452 0.0023 0.085 Uiso 1 1 calc R . .
C16 C 0.0650(19) 0.081(2) 0.0802(12) 0.056(4) Uani 1 1 d . . .
H16A H -0.0339 0.1228 0.0953 0.083 Uiso 1 1 calc R . .
H16B H 0.0742 -0.0272 0.1119 0.083 Uiso 1 1 calc R . .
H16C H 0.0897 0.1052 0.0015 0.083 Uiso 1 1 calc R . .
C17 C 0.3062(18) 0.1097(18) 0.7666(10) 0.052(4) Uani 1 1 d . . .
H17A H 0.2128 0.1643 0.7808 0.077 Uiso 1 1 calc R . .
H17B H 0.3768 0.1299 0.8064 0.077 Uiso 1 1 calc R . .
H17C H 0.2987 0.0034 0.7905 0.077 Uiso 1 1 calc R . .
F1 F -0.3335(9) 0.2272(9) 0.0345(6) 0.0450(18) Uani 1 1 d . . .
F2 F -0.5092(10) 0.6695(8) 0.1390(6) 0.0461(19) Uani 1 1 d . . .
C23 C -0.4172(12) 0.3648(11) 0.0177(9) 0.027(2) Uani 1 1 d . . .
C21 C -0.5051(13) 0.5828(13) 0.0706(11) 0.035(3) Uani 1 1 d . . .
C22 C -0.4180(14) 0.4444(14) 0.0919(10) 0.037(3) Uani 1 1 d . . .
C4 C 0.0829(14) 0.0673(13) 0.3414(11) 0.037(3) Uani 1 1 d . . .
Cl4 Cl -0.2890(6) 0.5953(6) 0.6873(3) 0.0766(13) Uani 1 1 d . . .
Cl1 Cl -0.0781(8) 0.3556(7) 0.8029(6) 0.103(2) Uani 1 1 d . . .
C31 C -0.120(2) 0.482(3) 0.6733(15) 0.075(6) Uani 1 1 d . . .
H31A H -0.1259 0.4254 0.6223 0.09 Uiso 1 1 calc R . .
H31B H -0.0432 0.5457 0.6429 0.09 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ru1 C4 2.002(13) . ?
Ru1 C4 2.002(13) 2_556 ?
Ru1 C5 2.015(12) 2_556 ?
Ru1 C5 2.015(12) . ?
Ru1 Br1 2.5400(12) 2_556 ?
Ru1 Br1 2.5400(12) . ?
I1 C22 2.109(12) . ?
N1 C4 1.153(16) . ?
N1 C13 1.461(13) . ?
N2 C5 1.141(15) . ?
N2 C7 1.490(13) . ?
C6 C7 1.47(2) . ?
C7 C17 1.528(15) . ?
C7 C11 1.56(2) . ?
C9 C13 1.51(2) . ?
C13 C16 1.461(19) . ?
C13 C14 1.55(2) . ?
F1 C23 1.367(13) . ?
F2 C21 1.360(14) . ?
C23 C21 1.343(17) 2_465 ?
C23 C22 1.376(15) . ?
C21 C23 1.343(17) 2_465 ?
C21 C22 1.385(17) . ?
Cl4 C31 1.77(2) . ?
Cl1 C31 1.76(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ru1 C4 180.0000(10) . 2_556 ?
C4 Ru1 C5 88.0(4) . 2_556 ?
C4 Ru1 C5 92.0(4) 2_556 2_556 ?
C4 Ru1 C5 92.0(4) . . ?
C4 Ru1 C5 88.0(4) 2_556 . ?
C5 Ru1 C5 180.0000(10) 2_556 . ?
C4 Ru1 Br1 90.6(4) . 2_556 ?
C4 Ru1 Br1 89.4(4) 2_556 2_556 ?
C5 Ru1 Br1 89.1(3) 2_556 2_556 ?
C5 Ru1 Br1 90.9(3) . 2_556 ?
C4 Ru1 Br1 89.4(4) . . ?
C4 Ru1 Br1 90.6(4) 2_556 . ?
C5 Ru1 Br1 90.9(3) 2_556 . ?
C5 Ru1 Br1 89.1(3) . . ?
Br1 Ru1 Br1 180.00(6) 2_556 . ?
C4 N1 C13 172.6(11) . . ?
C5 N2 C7 175.4(10) . . ?
C6 C7 N2 107.7(11) . . ?
C6 C7 C17 111.9(12) . . ?
N2 C7 C17 106.5(9) . . ?
C6 C7 C11 113.8(14) . . ?
N2 C7 C11 106.5(10) . . ?
C17 C7 C11 110.0(13) . . ?
N2 C5 Ru1 175.1(9) . . ?
C16 C13 N1 109.1(10) . . ?
C16 C13 C9 113.3(13) . . ?
N1 C13 C9 108.0(12) . . ?
C16 C13 C14 110.5(13) . . ?
N1 C13 C14 107.6(10) . . ?
C9 C13 C14 108.1(13) . . ?
C21 C23 F1 118.8(9) 2_465 . ?
C21 C23 C22 122.5(11) 2_465 . ?
F1 C23 C22 118.7(10) . . ?
C23 C21 F2 119.1(10) 2_465 . ?
C23 C21 C22 121.5(11) 2_465 . ?
F2 C21 C22 119.5(11) . . ?
C23 C22 C21 116.0(11) . . ?
C23 C22 I1 123.1(9) . . ?
C21 C22 I1 120.9(9) . . ?
N1 C4 Ru1 176.9(10) . . ?
Cl1 C31 Cl4 110.4(9) . . ?


# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.876 Why?
RESPONSE: Bad quality of crystal
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on Ru1 2.33 eA-3
RESPONSE: Probably disorder, no model available.

;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 362 Report
RESPONSE: Bad quality of crystal
;
# end Validation Reply Form
# END of CIF
