# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_2a3I2
_database_code_depnum_ccdc_archive 'CCDC 1534347'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2017-02-22T11:33:54-00:00
_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 Br2 I6 N4 Ru1'
_chemical_formula_sum            'C20 H36 Br2 I6 N4 Ru'
_chemical_formula_weight         1354.82
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   9.2035(5)
_cell_length_b                   11.3936(7)
_cell_length_c                   18.5083(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.339(6)
_cell_angle_gamma                90
_cell_volume                     1888.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    234
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      16.43
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -4 0.137
1 -2 4 0.177
6 5 -3 0.208
-6 -5 3 0.154
-3 6 5 0.184
1 -3 -4 0.262
2 -3 20 0.184
-1 -10 8 0.169
-2 0 -1 0.171

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    7.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_T_max  0.18

#----------------------------------------------------------------------------#
#                   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  0.052
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_number            11995
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_reflns_number_total             4213
_reflns_number_gt                3267
_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)+(0.0340P)²+9.0564P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4213
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.147
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.022
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.25

#----------------------------------------------------------------------------#
#                   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'
Br Br -0.2901 2.4595 '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
Ru1 Ru 0 0 0 0.0211(2) Uani 1 2 d S . .
Br1 Br 0.06050(10) 0.14177(7) -0.09521(5) 0.0303(2) Uani 1 1 d . . .
I1 I 0.02470(8) 0.39418(5) -0.02788(3) 0.0430(2) Uani 1 1 d . . .
I2 I 0.20098(7) 0.00766(5) -0.20040(3) 0.0348(2) Uani 1 1 d . . .
I3 I 0.31606(10) -0.11447(9) -0.29552(6) 0.0785(3) Uani 1 1 d . . .
N1 N 0.2865(8) -0.1510(7) -0.0015(4) 0.0350(17) Uani 1 1 d . . .
N2 N 0.1453(8) 0.1635(6) 0.1343(4) 0.0307(15) Uani 1 1 d . . .
C1 C 0.1843(9) -0.0931(7) 0.0014(5) 0.0281(18) Uani 1 1 d . . .
C2 C 0.4079(10) -0.2303(8) -0.0082(6) 0.039(2) Uani 1 1 d . . .
C3 C 0.3450(12) -0.3113(9) -0.0739(7) 0.050(3) Uani 1 1 d . . .
H3A H 0.2641 -0.3564 -0.0635 0.075 Uiso 1 1 calc R . .
H3B H 0.4222 -0.3633 -0.0816 0.075 Uiso 1 1 calc R . .
H3C H 0.3094 -0.265 -0.1177 0.075 Uiso 1 1 calc R . .
C4 C 0.5330(12) -0.1600(11) -0.0213(9) 0.064(3) Uani 1 1 d . . .
H4A H 0.5699 -0.1101 0.0207 0.096 Uiso 1 1 calc R . .
H4B H 0.4995 -0.1127 -0.065 0.096 Uiso 1 1 calc R . .
H4C H 0.6115 -0.2112 -0.0283 0.096 Uiso 1 1 calc R . .
C5 C 0.4465(17) -0.3031(14) 0.0643(8) 0.085(5) Uani 1 1 d . . .
H5A H 0.3604 -0.347 0.0693 0.127 Uiso 1 1 calc R . .
H5B H 0.4766 -0.2513 0.1059 0.127 Uiso 1 1 calc R . .
H5C H 0.5267 -0.3562 0.0625 0.127 Uiso 1 1 calc R . .
C11 C 0.0990(9) 0.1032(7) 0.0842(5) 0.0252(17) Uani 1 1 d . . .
C12 C 0.1916(10) 0.2386(8) 0.1998(5) 0.0328(19) Uani 1 1 d . . .
C13 C 0.2404(12) 0.1589(9) 0.2667(5) 0.044(2) Uani 1 1 d . . .
H13A H 0.3242 0.1127 0.261 0.067 Uiso 1 1 calc R . .
H13B H 0.1594 0.108 0.2705 0.067 Uiso 1 1 calc R . .
H13C H 0.2685 0.2057 0.3109 0.067 Uiso 1 1 calc R . .
C14 C 0.3221(12) 0.3134(9) 0.1873(6) 0.047(2) Uani 1 1 d . . .
H14A H 0.4031 0.263 0.1827 0.071 Uiso 1 1 calc R . .
H14B H 0.3547 0.3653 0.2288 0.071 Uiso 1 1 calc R . .
H14C H 0.2902 0.3586 0.1427 0.071 Uiso 1 1 calc R . .
C15 C 0.0599(11) 0.3130(9) 0.2069(6) 0.046(2) Uani 1 1 d . . .
H15A H -0.0194 0.2632 0.2144 0.069 Uiso 1 1 calc R . .
H15B H 0.026 0.358 0.1623 0.069 Uiso 1 1 calc R . .
H15C H 0.0893 0.3652 0.2484 0.069 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 1.996(8) . ?
Ru1 C1 1.996(8) 3 ?
Ru1 C11 1.997(8) . ?
Ru1 C11 1.997(8) 3 ?
Ru1 Br1 2.5450(8) 3 ?
Ru1 Br1 2.5450(8) . ?
I1 I1 2.7025(12) 3_565 ?
I2 I3 2.6491(11) . ?
N1 C1 1.160(11) . ?
N1 C2 1.465(11) . ?
N2 C11 1.154(11) . ?
N2 C12 1.465(10) . ?
C2 C4 1.469(16) . ?
C2 C3 1.529(14) . ?
C2 C5 1.546(17) . ?
C12 C15 1.509(13) . ?
C12 C13 1.517(13) . ?
C12 C14 1.533(14) . ?

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 180.0(6) . 3 ?
C1 Ru1 C11 94.0(3) . . ?
C1 Ru1 C11 86.0(3) 3 . ?
C1 Ru1 C11 86.0(3) . 3 ?
C1 Ru1 C11 94.0(3) 3 3 ?
C11 Ru1 C11 180.0(5) . 3 ?
C1 Ru1 Br1 88.5(3) . 3 ?
C1 Ru1 Br1 91.5(3) 3 3 ?
C11 Ru1 Br1 88.1(2) . 3 ?
C11 Ru1 Br1 91.9(2) 3 3 ?
C1 Ru1 Br1 91.5(3) . . ?
C1 Ru1 Br1 88.5(3) 3 . ?
C11 Ru1 Br1 91.9(2) . . ?
C11 Ru1 Br1 88.1(2) 3 . ?
Br1 Ru1 Br1 180.00(4) 3 . ?
C1 N1 C2 175.8(9) . . ?
C11 N2 C12 175.0(8) . . ?
N1 C1 Ru1 175.8(7) . . ?
N1 C2 C4 108.7(8) . . ?
N1 C2 C3 106.5(7) . . ?
C4 C2 C3 111.4(10) . . ?
N1 C2 C5 106.5(9) . . ?
C4 C2 C5 113.8(11) . . ?
C3 C2 C5 109.6(10) . . ?
N2 C11 Ru1 174.6(7) . . ?
N2 C12 C15 108.3(7) . . ?
N2 C12 C13 107.5(7) . . ?
C15 C12 C13 111.0(8) . . ?
N2 C12 C14 106.8(7) . . ?
C15 C12 C14 112.0(8) . . ?
C13 C12 C14 111.2(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_1b
_database_code_depnum_ccdc_archive 'CCDC 1534337'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2015-07-01T11:19:11-00:00
_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         'C36 H36 Cl2 N4 Ru1'
_chemical_formula_sum            'C36 H36 Cl2 N4 Ru'
_chemical_formula_weight         696.66
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 n c'
_symmetry_space_group_name_Hall  'P 4 -2n'
_symmetry_Int_Tables_number      104
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'
'-y+1/2, -x+1/2, z+1/2'
'y, -x, z'
'-y, x, z'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   13.9060(10)
_cell_length_b                   13.9060(10)
_cell_length_c                   8.6877(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1680.00(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    254
_cell_measurement_theta_min      3.45
_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          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 2 0.211
-8 1 -1 0.211
-12 13 -6 0.219
18 -1 1 0.169
3 -8 -4 0.177
1 4 -2 0.279
-1 -4 2 0.232
-1 5 1 0.135
2 3 -4 0.231
1 3 1 0.147
-3 -8 -4 0.209
-17 -3 -4 0.181
-10 5 -11 0.196
5 -3 6 0.231

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_T_max  0.805

#----------------------------------------------------------------------------#
#                   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  0.0533
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_number            8884
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             1817
_reflns_number_gt                1255
_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)+(0.0293P)²+3.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1817
_refine_ls_number_parameters     100
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(9)
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 '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
Ru1 Ru 0 1 0.3415(2) 0.02881(15) Uani 1 4 d S . .
Cl1 Cl 0 1 0.0647(4) 0.0433(14) Uani 1 4 d S . .
Cl2 Cl 0 1 0.6195(3) 0.0363(12) Uani 1 4 d S . .
N1 N 0.1060(2) 0.8011(2) 0.3497(9) 0.0386(7) Uani 1 1 d . . .
C1 C 0.0663(2) 0.8734(2) 0.3441(9) 0.0344(7) Uani 1 1 d . . .
C2 C 0.1605(3) 0.7171(3) 0.3653(8) 0.0377(12) Uani 1 1 d . . .
C3 C 0.2503(3) 0.7147(4) 0.2958(7) 0.0572(16) Uani 1 1 d . . .
C4 C 0.3028(4) 0.6298(6) 0.3202(12) 0.089(3) Uani 1 1 d . . .
H4 H 0.3621 0.6223 0.2721 0.107 Uiso 1 1 calc R . .
C5 C 0.2691(6) 0.5585(5) 0.4121(12) 0.109(4) Uani 1 1 d . . .
H5 H 0.3073 0.5048 0.4306 0.131 Uiso 1 1 calc R . .
C6 C 0.1812(6) 0.5643(4) 0.4771(10) 0.086(2) Uani 1 1 d . . .
H6 H 0.1592 0.5137 0.5376 0.104 Uiso 1 1 calc R . .
C7 C 0.1237(4) 0.6433(3) 0.4558(7) 0.0490(12) Uani 1 1 d . . .
C8 C 0.0272(5) 0.6502(5) 0.5277(9) 0.078(2) Uani 1 1 d . . .
H8A H -0.0024 0.7099 0.4988 0.117 Uiso 1 1 calc R . .
H8B H 0.0336 0.6474 0.6376 0.117 Uiso 1 1 calc R . .
H8C H -0.012 0.5976 0.4931 0.117 Uiso 1 1 calc R . .
C9 C 0.2838(5) 0.7974(6) 0.2016(9) 0.093(3) Uani 1 1 d . . .
H9A H 0.3467 0.7839 0.1617 0.14 Uiso 1 1 calc R . .
H9B H 0.2862 0.8541 0.2645 0.14 Uiso 1 1 calc R . .
H9C H 0.24 0.8076 0.1177 0.14 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 1.988(3) 7_665 ?
Ru1 C1 1.988(3) 6_465 ?
Ru1 C1 1.988(3) . ?
Ru1 C1 1.988(3) 3_575 ?
Ru1 Cl1 2.405(5) . ?
Ru1 Cl2 2.416(4) . ?
N1 C1 1.148(4) . ?
N1 C2 1.398(4) . ?
C2 C7 1.391(7) . ?
C2 C3 1.388(6) . ?
C3 C4 1.404(9) . ?
C3 C9 1.486(9) . ?
C4 C5 1.356(12) . ?
C5 C6 1.349(11) . ?
C6 C7 1.373(7) . ?
C7 C8 1.483(8) . ?

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 178.7(4) 7_665 6_465 ?
C1 Ru1 C1 89.992(8) 7_665 . ?
C1 Ru1 C1 89.992(6) 6_465 . ?
C1 Ru1 C1 89.992(7) 7_665 3_575 ?
C1 Ru1 C1 89.992(7) 6_465 3_575 ?
C1 Ru1 C1 178.7(4) . 3_575 ?
C1 Ru1 Cl1 90.7(2) 7_665 . ?
C1 Ru1 Cl1 90.7(2) 6_465 . ?
C1 Ru1 Cl1 90.7(2) . . ?
C1 Ru1 Cl1 90.7(2) 3_575 . ?
C1 Ru1 Cl2 89.3(2) 7_665 . ?
C1 Ru1 Cl2 89.3(2) 6_465 . ?
C1 Ru1 Cl2 89.3(2) . . ?
C1 Ru1 Cl2 89.3(2) 3_575 . ?
Cl1 Ru1 Cl2 180.0000(10) . . ?
C1 N1 C2 174.7(5) . . ?
N1 C1 Ru1 177.9(6) . . ?
C7 C2 C3 124.0(4) . . ?
C7 C2 N1 118.1(4) . . ?
C3 C2 N1 117.8(5) . . ?
C2 C3 C4 115.0(6) . . ?
C2 C3 C9 120.1(5) . . ?
C4 C3 C9 124.8(6) . . ?
C5 C4 C3 121.6(6) . . ?
C6 C5 C4 121.1(6) . . ?
C5 C6 C7 121.3(7) . . ?
C6 C7 C2 116.9(6) . . ?
C6 C7 C8 121.5(6) . . ?
C2 C7 C8 121.6(4) . . ?
####################################################################### 
# 
# 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_2bI2
_database_code_depnum_ccdc_archive 'CCDC 1534343'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2016-04-29T12:52:58-00:00
_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         'C36 H36 Br2 I2 N4 Ru1'
_chemical_formula_sum            'C36 H36 Br2 I2 N4 Ru'
_chemical_formula_weight         1039.38
_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                   9.5630(6)
_cell_length_b                   10.473(4)
_cell_length_c                   10.7440(10)
_cell_angle_alpha                67.460(5)
_cell_angle_beta                 79.070(6)
_cell_angle_gamma                74.903(5)
_cell_volume                     954.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    234
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      16.34
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 1 0.165
3 4 -2 0.205
-1 8 -7 0.145
-4 2 -3 0.103
-9 -8 3 0.147
-3 -8 2 0.17
2 6 -1 0.158
1 -3 -10 0.075
-2 1 14 0.147

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.15
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.273

#----------------------------------------------------------------------------#
#                   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  0.0279
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_number            8210
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4353
_reflns_number_gt                2935
_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)+(0.0869P)²+1.7057P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4353
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.756
_refine_diff_density_min         -1.781
_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'
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'

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 0.5 0.5 0.0299(2) Uani 1 2 d S . .
I1 I 0.05090(6) 0.11422(5) 0.90566(5) 0.0537(2) Uani 1 1 d . . .
Br1 Br 0.18943(10) 0.35896(9) 0.66941(8) 0.0611(3) Uani 1 1 d . . .
C11 C -0.0845(7) 0.3337(6) 0.5317(6) 0.0321(13) Uani 1 1 d . . .
C12 C -0.2015(7) 0.1387(6) 0.5401(6) 0.0309(13) Uani 1 1 d . . .
C13 C -0.3024(7) 0.0814(6) 0.6443(7) 0.0356(14) Uani 1 1 d . . .
C14 C -0.3591(7) -0.0228(7) 0.6342(7) 0.0385(15) Uani 1 1 d . . .
H14 H -0.4268 -0.0639 0.7024 0.046 Uiso 1 1 calc R . .
C15 C -0.3170(7) -0.0659(7) 0.5260(7) 0.0407(16) Uani 1 1 d . . .
H15 H -0.3562 -0.1363 0.5216 0.049 Uiso 1 1 calc R . .
C16 C -0.2177(7) -0.0075(7) 0.4230(7) 0.0390(15) Uani 1 1 d . . .
H16 H -0.1903 -0.0387 0.35 0.047 Uiso 1 1 calc R . .
C17 C -0.1579(6) 0.0981(6) 0.4274(6) 0.0316(13) Uani 1 1 d . . .
C18 C -0.3507(10) 0.1331(9) 0.7613(8) 0.059(2) Uani 1 1 d . . .
H18A H -0.421 0.0821 0.8227 0.089 Uiso 1 1 calc R . .
H18B H -0.3937 0.2321 0.7282 0.089 Uiso 1 1 calc R . .
H18C H -0.2681 0.1181 0.8077 0.089 Uiso 1 1 calc R . .
C19 C -0.0515(7) 0.1673(7) 0.3149(7) 0.0408(15) Uani 1 1 d . . .
H19A H -0.0345 0.1265 0.2458 0.061 Uiso 1 1 calc R . .
H19B H 0.0387 0.1527 0.3502 0.061 Uiso 1 1 calc R . .
H19C H -0.0908 0.2668 0.2769 0.061 Uiso 1 1 calc R . .
C21 C 0.1465(7) 0.4565(6) 0.3552(6) 0.0333(13) Uani 1 1 d . . .
C22 C 0.3524(7) 0.3835(6) 0.1926(7) 0.0381(14) Uani 1 1 d . . .
C23 C 0.3222(8) 0.3595(7) 0.0816(7) 0.0442(16) Uani 1 1 d . . .
C24 C 0.4401(10) 0.3051(8) 0.0064(8) 0.057(2) Uani 1 1 d . . .
H24 H 0.4245 0.2864 -0.0672 0.069 Uiso 1 1 calc R . .
C25 C 0.5755(11) 0.2792(9) 0.0379(9) 0.064(2) Uani 1 1 d . . .
H25 H 0.6522 0.2406 -0.0131 0.077 Uiso 1 1 calc R . .
C26 C 0.6044(9) 0.3073(9) 0.1415(10) 0.065(2) Uani 1 1 d . . .
H26 H 0.7003 0.2906 0.159 0.078 Uiso 1 1 calc R . .
C27 C 0.4896(8) 0.3624(8) 0.2244(7) 0.0481(18) Uani 1 1 d . . .
C28 C 0.1721(10) 0.3945(11) 0.0431(8) 0.065(2) Uani 1 1 d . . .
H28A H 0.1052 0.4309 0.1063 0.098 Uiso 1 1 calc R . .
H28B H 0.1472 0.3108 0.0446 0.098 Uiso 1 1 calc R . .
H28C H 0.1668 0.4643 -0.0463 0.098 Uiso 1 1 calc R . .
C29 C 0.5151(10) 0.3983(9) 0.3400(9) 0.065(2) Uani 1 1 d . . .
H29A H 0.6176 0.3768 0.3479 0.098 Uiso 1 1 calc R . .
H29B H 0.4666 0.3438 0.4227 0.098 Uiso 1 1 calc R . .
H29C H 0.4773 0.4971 0.3233 0.098 Uiso 1 1 calc R . .
N1 N -0.1403(6) 0.2450(5) 0.5440(5) 0.0347(11) Uani 1 1 d . . .
N2 N 0.2346(6) 0.4299(5) 0.2743(5) 0.0348(12) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   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 C21 1.994(7) 2_566 ?
Ru1 C21 1.994(7) . ?
Ru1 C11 1.994(6) 2_566 ?
Ru1 C11 1.994(6) . ?
Ru1 Br1 2.5635(9) 2_566 ?
Ru1 Br1 2.5635(9) . ?
I1 I1 2.7437(12) 2_557 ?
C11 N1 1.141(8) . ?
C12 C13 1.386(9) . ?
C12 C17 1.389(9) . ?
C12 N1 1.403(7) . ?
C13 C14 1.384(9) . ?
C13 C18 1.503(10) . ?
C14 C15 1.359(10) . ?
C15 C16 1.373(10) . ?
C16 C17 1.390(8) . ?
C17 C19 1.506(9) . ?
C21 N2 1.153(8) . ?
C22 C27 1.359(10) . ?
C22 N2 1.394(9) . ?
C22 C23 1.403(10) . ?
C23 C24 1.386(10) . ?
C23 C28 1.483(11) . ?
C24 C25 1.333(12) . ?
C25 C26 1.346(13) . ?
C26 C27 1.423(12) . ?
C27 C29 1.505(12) . ?

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
C21 Ru1 C21 180.0000(10) 2_566 . ?
C21 Ru1 C11 91.5(2) 2_566 2_566 ?
C21 Ru1 C11 88.5(2) . 2_566 ?
C21 Ru1 C11 88.5(2) 2_566 . ?
C21 Ru1 C11 91.5(2) . . ?
C11 Ru1 C11 180.0000(10) 2_566 . ?
C21 Ru1 Br1 88.45(17) 2_566 2_566 ?
C21 Ru1 Br1 91.55(17) . 2_566 ?
C11 Ru1 Br1 93.95(17) 2_566 2_566 ?
C11 Ru1 Br1 86.05(17) . 2_566 ?
C21 Ru1 Br1 91.55(17) 2_566 . ?
C21 Ru1 Br1 88.45(17) . . ?
C11 Ru1 Br1 86.05(17) 2_566 . ?
C11 Ru1 Br1 93.95(17) . . ?
Br1 Ru1 Br1 180 2_566 . ?
N1 C11 Ru1 175.1(5) . . ?
C13 C12 C17 123.2(5) . . ?
C13 C12 N1 120.0(5) . . ?
C17 C12 N1 116.8(5) . . ?
C14 C13 C12 117.2(6) . . ?
C14 C13 C18 121.6(6) . . ?
C12 C13 C18 121.2(6) . . ?
C15 C14 C13 120.9(6) . . ?
C14 C15 C16 121.3(6) . . ?
C15 C16 C17 120.3(6) . . ?
C12 C17 C16 117.1(6) . . ?
C12 C17 C19 121.0(5) . . ?
C16 C17 C19 121.9(6) . . ?
N2 C21 Ru1 177.8(5) . . ?
C27 C22 N2 119.1(6) . . ?
C27 C22 C23 123.3(7) . . ?
N2 C22 C23 117.6(6) . . ?
C24 C23 C22 116.8(7) . . ?
C24 C23 C28 121.2(7) . . ?
C22 C23 C28 122.0(6) . . ?
C25 C24 C23 121.0(8) . . ?
C24 C25 C26 121.9(8) . . ?
C25 C26 C27 120.7(8) . . ?
C22 C27 C26 116.2(8) . . ?
C22 C27 C29 120.7(7) . . ?
C26 C27 C29 123.1(8) . . ?
C11 N1 C12 172.0(6) . . ?
C21 N2 C22 171.4(6) . . ?
####################################################################### 
# 
# 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_2bBr2
_database_code_depnum_ccdc_archive 'CCDC 1534342'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2017-04-27T17:56:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C36 H36 Br4 N4 Ru1'
_chemical_formula_sum            'C36 H36 Br4 N4 Ru'
_chemical_formula_weight         945.4
_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                   9.7890(16)
_cell_length_b                   11.3190(6)
_cell_length_c                   17.3030(18)
_cell_angle_alpha                89.362(7)
_cell_angle_beta                 76.377(7)
_cell_angle_gamma                85.007(9)
_cell_volume                     1856.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    234
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      16.23
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -1 -2 0.224
-10 2 3 0.179
1 10 0 0.251
0 -1 0 0.403
1 -13 12 0.145
1 2 4 0.394
-1 13 -12 0.235
-1 -2 -4 0.596


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_coefficient_mu    4.758
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_T_max  0.220
#----------------------------------------------------------------------------#
#                   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  'horizonally mounted graphite crystal'
_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_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_number            12094
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.008
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             6303
_reflns_number_gt                4581
_reflns_threshold_expression     'I > 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    'SIR-2004 (Burla et al., 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1495P)²+18.2947P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6303
_refine_ls_number_parameters     406
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2593
_refine_ls_wR_factor_gt          0.2382
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.505
_refine_diff_density_min         -2.9
_refine_diff_density_rms         0.224

#----------------------------------------------------------------------------#
#                   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'
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'

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
Ru1 Ru 0.03126(8) 0.24320(6) 0.24667(4) 0.0204(3) Uani 1 1 d . . . . .
Br1 Br 0.20474(18) 0.07384(13) 0.25972(9) 0.0631(5) Uani 1 1 d . . . . .
Br2 Br -0.13737(18) 0.41427(13) 0.22935(9) 0.0619(5) Uani 1 1 d . . . . .
Br3 Br 0.08819(15) -0.16311(11) 0.25009(7) 0.0472(4) Uani 1 1 d . . . . .
Br4 Br 0.00447(15) -0.34885(11) 0.23339(7) 0.0480(4) Uani 1 1 d . . . . .
N1 N -0.1187(8) 0.0956(7) 0.1437(5) 0.0241(17) Uani 1 1 d . . . . .
N2 N -0.2082(9) 0.1669(7) 0.3890(5) 0.0273(18) Uani 1 1 d . . . . .
N3 N 0.1584(9) 0.3876(7) 0.3628(5) 0.0278(18) Uani 1 1 d . . . . .
N4 N 0.2518(9) 0.3271(7) 0.0972(5) 0.0257(18) Uani 1 1 d . . . . .
C11 C -0.0590(11) 0.1482(8) 0.1791(5) 0.025(2) Uani 1 1 d . . . . .
C12 C -0.1878(10) 0.0475(8) 0.0911(6) 0.023(2) Uani 1 1 d . . . . .
C13 C -0.2832(11) -0.0379(9) 0.1196(6) 0.028(2) Uani 1 1 d . . . . .
C14 C -0.3500(11) -0.0819(9) 0.0649(7) 0.034(2) Uani 1 1 d . . . . .
H14 H -0.4163 -0.1391 0.0814 0.041 Uiso 1 1 calc R U . . .
C15 C -0.3222(11) -0.0443(9) -0.0125(7) 0.034(2) Uani 1 1 d . . . . .
H15 H -0.3683 -0.077 -0.0488 0.04 Uiso 1 1 calc R U . . .
C16 C -0.2283(11) 0.0402(9) -0.0388(6) 0.030(2) Uani 1 1 d . . . . .
H16 H -0.211 0.0656 -0.0925 0.036 Uiso 1 1 calc R U . . .
C17 C -0.1594(10) 0.0878(8) 0.0137(6) 0.024(2) Uani 1 1 d . . . . .
C18 C -0.0584(11) 0.1824(9) -0.0115(6) 0.029(2) Uani 1 1 d . . . . .
H18A H -0.0506 0.2002 -0.0679 0.044 Uiso 1 1 calc R U . . .
H18B H -0.0937 0.2544 0.0205 0.044 Uiso 1 1 calc R U . . .
H18C H 0.0347 0.1539 -0.0035 0.044 Uiso 1 1 calc R U . . .
C19 C -0.3091(14) -0.0791(12) 0.2033(7) 0.049(3) Uani 1 1 d . . . . .
H19A H -0.252 -0.0373 0.2318 0.074 Uiso 1 1 calc R U . . .
H19B H -0.4093 -0.0624 0.2293 0.074 Uiso 1 1 calc R U . . .
H19C H -0.2832 -0.1646 0.2041 0.074 Uiso 1 1 calc R U . . .
C21 C -0.1154(11) 0.1925(8) 0.3383(6) 0.025(2) Uani 1 1 d . . . . .
C22 C -0.3333(12) 0.1551(9) 0.4458(7) 0.037(3) Uani 1 1 d . . . . .
C23 C -0.3227(16) 0.1156(11) 0.5206(7) 0.050(4) Uani 1 1 d . . . . .
C24 C -0.450(2) 0.1112(14) 0.5769(10) 0.085(6) Uani 1 1 d . . . . .
H24 H -0.4501 0.0868 0.6296 0.102 Uiso 1 1 calc R U . . .
C25 C -0.574(3) 0.1414(16) 0.5573(15) 0.114(10) Uani 1 1 d . U . . .
H25 H -0.6591 0.1369 0.5967 0.136 Uiso 1 1 calc R U . . .
C26 C -0.5815(15) 0.1787(12) 0.4816(15) 0.089(7) Uani 1 1 d . U . . .
H26 H -0.6707 0.1999 0.4702 0.106 Uiso 1 1 calc R U . . .
C27 C -0.4609(13) 0.1850(10) 0.4235(9) 0.052(4) Uani 1 1 d . . . . .
C28 C -0.4629(16) 0.2252(12) 0.3400(11) 0.068(4) Uani 1 1 d . . . . .
H28A H -0.366 0.2234 0.3077 0.102 Uiso 1 1 calc R U . . .
H28B H -0.516 0.1719 0.3163 0.102 Uiso 1 1 calc R U . . .
H28C H -0.5081 0.3062 0.3419 0.102 Uiso 1 1 calc R U . . .
C29 C -0.1815(19) 0.0731(14) 0.5367(9) 0.073(5) Uani 1 1 d . . . . .
H29A H -0.1946 0.0488 0.5923 0.11 Uiso 1 1 calc R U . . .
H29B H -0.1393 0.0054 0.5017 0.11 Uiso 1 1 calc R U . . .
H29C H -0.1189 0.1374 0.5263 0.11 Uiso 1 1 calc R U . . .
C31 C 0.1107(10) 0.3375(8) 0.3190(5) 0.022(2) Uani 1 1 d . . . . .
C32 C 0.2073(10) 0.4391(8) 0.4231(5) 0.023(2) Uani 1 1 d . . . . .
C33 C 0.3085(10) 0.5207(8) 0.4036(6) 0.025(2) Uani 1 1 d . . . . .
C34 C 0.3528(10) 0.5696(9) 0.4648(6) 0.030(2) Uani 1 1 d . . . . .
H34 H 0.4223 0.625 0.4535 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2964(12) 0.5386(10) 0.5440(7) 0.036(3) Uani 1 1 d . . . . .
H35 H 0.3271 0.5741 0.5857 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1989(11) 0.4588(9) 0.5615(6) 0.030(2) Uani 1 1 d . . . . .
H36 H 0.1631 0.438 0.6153 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1497(10) 0.4063(8) 0.5014(6) 0.024(2) Uani 1 1 d . . . . .
C38 C 0.0440(11) 0.3148(9) 0.5193(6) 0.033(2) Uani 1 1 d . . . . .
H38A H 0.0156 0.3034 0.5769 0.049 Uiso 1 1 calc R U . . .
H38B H -0.039 0.342 0.4994 0.049 Uiso 1 1 calc R U . . .
H38C H 0.0867 0.2396 0.4933 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3652(13) 0.5541(11) 0.3184(6) 0.041(3) Uani 1 1 d . . . . .
H39A H 0.321 0.51 0.2839 0.062 Uiso 1 1 calc R U . . .
H39B H 0.344 0.6394 0.3122 0.062 Uiso 1 1 calc R U . . .
H39C H 0.4676 0.5348 0.3038 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1709(11) 0.2959(8) 0.1531(6) 0.026(2) Uani 1 1 d . . . . .
C42 C 0.3584(10) 0.3464(8) 0.0299(5) 0.024(2) Uani 1 1 d . . . . .
C43 C 0.3190(11) 0.3906(9) -0.0381(6) 0.030(2) Uani 1 1 d . . . . .
C44 C 0.4266(12) 0.4038(10) -0.1046(6) 0.036(3) Uani 1 1 d . . . . .
H44 H 0.4039 0.4316 -0.1524 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5639(12) 0.3778(10) -0.1032(7) 0.040(3) Uani 1 1 d . . . . .
H45 H 0.6356 0.3867 -0.1501 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6007(12) 0.3388(11) -0.0347(8) 0.044(3) Uani 1 1 d . . . . .
H46 H 0.6974 0.322 -0.0345 0.052 Uiso 1 1 calc R U . . .
C47 C 0.4970(11) 0.3236(9) 0.0346(6) 0.031(2) Uani 1 1 d . . . . .
C48 C 0.5345(13) 0.2813(11) 0.1106(7) 0.045(3) Uani 1 1 d . . . . .
H48A H 0.6373 0.2701 0.1023 0.067 Uiso 1 1 calc R U . . .
H48B H 0.4962 0.3404 0.1528 0.067 Uiso 1 1 calc R U . . .
H48C H 0.4942 0.2058 0.1261 0.067 Uiso 1 1 calc R U . . .
C49 C 0.1688(13) 0.4251(12) -0.0365(7) 0.049(3) Uani 1 1 d . . . . .
H49A H 0.1102 0.4084 0.016 0.073 Uiso 1 1 calc R U . . .
H49B H 0.1565 0.51 -0.0474 0.073 Uiso 1 1 calc R U . . .
H49C H 0.1403 0.3797 -0.0771 0.073 Uiso 1 1 calc R U . . .



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

_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
Ru1 C41 1.981(10) . ?
Ru1 C31 1.987(9) . ?
Ru1 C21 1.989(10) . ?
Ru1 C11 1.996(10) . ?
Ru1 Br1 2.4928(17) . ?
Ru1 Br2 2.4955(17) . ?
Br3 Br4 2.3665(19) . ?
N1 C11 1.144(12) . ?
N1 C12 1.396(12) . ?
N2 C21 1.159(12) . ?
N2 C22 1.394(13) . ?
N3 C31 1.155(12) . ?
N3 C32 1.399(12) . ?
N4 C41 1.169(13) . ?
N4 C42 1.398(12) . ?
C12 C17 1.383(14) . ?
C12 C13 1.406(14) . ?
C13 C14 1.389(14) . ?
C13 C19 1.488(15) . ?
C14 C15 1.373(16) . ?
C15 C16 1.383(15) . ?
C16 C17 1.391(14) . ?
C17 C18 1.512(13) . ?
C22 C23 1.389(18) . ?
C22 C27 1.404(19) . ?
C23 C24 1.40(2) . ?
C23 C29 1.51(2) . ?
C24 C25 1.35(3) . ?
C25 C26 1.39(3) . ?
C26 C27 1.36(2) . ?
C27 C28 1.52(2) . ?
C32 C33 1.394(13) . ?
C32 C37 1.398(13) . ?
C33 C34 1.374(14) . ?
C33 C39 1.504(13) . ?
C34 C35 1.404(15) . ?
C35 C36 1.351(15) . ?
C36 C37 1.402(13) . ?
C37 C38 1.506(13) . ?
C42 C47 1.380(15) . ?
C42 C43 1.397(14) . ?
C43 C44 1.381(14) . ?
C43 C49 1.482(16) . ?
C44 C45 1.357(17) . ?
C45 C46 1.377(18) . ?
C46 C47 1.396(16) . ?
C47 C48 1.509(15) . ?

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
C41 Ru1 C31 90.9(4) . . ?
C41 Ru1 C21 177.6(4) . . ?
C31 Ru1 C21 90.6(4) . . ?
C41 Ru1 C11 92.3(4) . . ?
C31 Ru1 C11 176.6(4) . . ?
C21 Ru1 C11 86.2(4) . . ?
C41 Ru1 Br1 88.5(3) . . ?
C31 Ru1 Br1 88.8(3) . . ?
C21 Ru1 Br1 93.5(3) . . ?
C11 Ru1 Br1 92.4(3) . . ?
C41 Ru1 Br2 89.7(3) . . ?
C31 Ru1 Br2 91.5(3) . . ?
C21 Ru1 Br2 88.3(3) . . ?
C11 Ru1 Br2 87.4(3) . . ?
Br1 Ru1 Br2 178.14(6) . . ?
C11 N1 C12 170.0(9) . . ?
C21 N2 C22 169.3(10) . . ?
C31 N3 C32 172.8(9) . . ?
C41 N4 C42 171.1(9) . . ?
N1 C11 Ru1 175.7(8) . . ?
C17 C12 N1 117.8(8) . . ?
C17 C12 C13 123.7(9) . . ?
N1 C12 C13 118.6(9) . . ?
C14 C13 C12 116.2(9) . . ?
C14 C13 C19 122.3(10) . . ?
C12 C13 C19 121.5(10) . . ?
C15 C14 C13 121.2(9) . . ?
C14 C15 C16 121.4(9) . . ?
C15 C16 C17 119.6(10) . . ?
C12 C17 C16 117.9(9) . . ?
C12 C17 C18 120.3(9) . . ?
C16 C17 C18 121.8(9) . . ?
N2 C21 Ru1 175.0(9) . . ?
C23 C22 N2 117.5(11) . . ?
C23 C22 C27 124.8(12) . . ?
N2 C22 C27 117.7(11) . . ?
C22 C23 C24 115.6(17) . . ?
C22 C23 C29 121.0(11) . . ?
C24 C23 C29 123.3(15) . . ?
C25 C24 C23 120.6(19) . . ?
C24 C25 C26 122.5(15) . . ?
C27 C26 C25 120.0(18) . . ?
C26 C27 C22 116.4(17) . . ?
C26 C27 C28 122.3(16) . . ?
C22 C27 C28 121.3(11) . . ?
N3 C31 Ru1 176.9(8) . . ?
C33 C32 C37 122.9(9) . . ?
C33 C32 N3 119.6(8) . . ?
C37 C32 N3 117.5(8) . . ?
C34 C33 C32 117.6(9) . . ?
C34 C33 C39 121.7(9) . . ?
C32 C33 C39 120.7(9) . . ?
C33 C34 C35 120.7(9) . . ?
C36 C35 C34 120.7(9) . . ?
C35 C36 C37 121.0(9) . . ?
C32 C37 C36 117.1(9) . . ?
C32 C37 C38 121.0(9) . . ?
C36 C37 C38 121.9(9) . . ?
N4 C41 Ru1 179.0(8) . . ?
C47 C42 C43 123.3(9) . . ?
C47 C42 N4 118.4(9) . . ?
C43 C42 N4 118.2(9) . . ?
C44 C43 C42 116.7(10) . . ?
C44 C43 C49 122.7(10) . . ?
C42 C43 C49 120.6(9) . . ?
C45 C44 C43 121.6(10) . . ?
C44 C45 C46 120.7(10) . . ?
C45 C46 C47 120.5(11) . . ?
C42 C47 C46 117.0(10) . . ?
C42 C47 C48 121.4(10) . . ?
C46 C47 C48 121.6(10) . . ?


# start Validation Reply Form
_vrf_PLAT434_shelx               
;
PROBLEM: Short Inter HL..HL Contact Br1    ..  Br3     ..       3.03 Ang.  
RESPONSE:This is a  non-covalent Halogen bond.
;
# end Validation Reply Form
# 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_2a2Br2
_database_code_depnum_ccdc_archive 'CCDC 1534346'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2017-02-20T23:19:47-00:00
_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 Br6 N4 Ru1'
_chemical_formula_sum            'C20 H36 Br6 N4 Ru'
_chemical_formula_weight         913.06
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_Int_Tables_number      136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   11.3121(17)
_cell_length_b                   11.3121(17)
_cell_length_c                   13.6918(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1752.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    256
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      15.4
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 2 3 0.229
-1 10 -11 0.276
-1 -1 2 0.278
10 -11 7 0.244
6 3 -7 0.236
-1 -3 -1 0.093
1 4 1 0.214

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    7.302
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
        Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
        for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
        p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
        A31,146-148) is used with some modification.
;
_exptl_absorpt_correction_T_min  0.0324
_exptl_absorpt_correction_T_max  0.0554

#----------------------------------------------------------------------------#
#                   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  0.0643
_diffrn_reflns_av_unetI/netI     0.03
_diffrn_reflns_number            8962
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.6
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             1120
_reflns_number_gt                891
_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)+(0.0810P)²+15.2051P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1120
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.193

#----------------------------------------------------------------------------#
#                   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'
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'

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 0.0277(4) Uani 1 8 d S . .
Br2 Br 0.15590(11) 0.15590(11) 0 0.0494(5) Uani 1 4 d S . .
Br3 Br -0.59583(13) 0.04217(11) 0 0.0535(4) Uani 1 2 d S . .
N1 N -0.1424(7) 0.1424(7) 0.1562(9) 0.060(3) Uani 1 2 d S . .
C1 C -0.0900(6) 0.0900(6) 0.1011(8) 0.039(2) Uani 1 2 d S . .
C10 C -0.2076(13) 0.2076(13) 0.231(2) 0.120(10) Uani 1 2 d S . .
C11 C -0.3302(8) 0.1711(9) 0.2354(8) 0.064(3) Uani 1 1 d . . .
H11A H -0.3698 0.192 0.1741 0.096 Uiso 1 1 calc R . .
H11B H -0.3694 0.2113 0.2899 0.096 Uiso 1 1 calc R . .
H11C H -0.3344 0.0854 0.2452 0.096 Uiso 1 1 calc R . .
C12 C -0.1519(16) 0.1519(16) 0.3424(16) 0.112(7) Uani 1 2 d S . .
H12A H -0.0677 0.1712 0.3478 0.168 Uiso 0.5 1 calc PR . .
H12B H -0.1621 0.0659 0.3441 0.168 Uiso 0.5 1 calc PR . .
H12C H -0.195 0.1877 0.3969 0.168 Uiso 0.5 1 calc PR . .



#----------------------------------------------------------------------------#
#                   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 1.997(10) 10 ?
Ru1 C1 1.997(10) 9 ?
Ru1 C1 1.997(10) . ?
Ru1 C1 1.997(10) 2 ?
Ru1 Br2 2.4940(18) 9 ?
Ru1 Br2 2.4940(18) . ?
Br3 Br3 2.369(3) 9_455 ?
N1 C1 1.128(14) . ?
N1 C10 1.462(16) . ?
C10 C11 1.448(14) . ?
C10 C11 1.448(14) 15 ?
C10 C12 1.77(4) . ?

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 92.3(6) 10 9 ?
C1 Ru1 C1 87.7(6) 10 . ?
C1 Ru1 C1 180.0(6) 9 . ?
C1 Ru1 C1 180.0(6) 10 2 ?
C1 Ru1 C1 87.7(6) 9 2 ?
C1 Ru1 C1 92.3(6) . 2 ?
C1 Ru1 Br2 90 10 9 ?
C1 Ru1 Br2 90 9 9 ?
C1 Ru1 Br2 90 . 9 ?
C1 Ru1 Br2 90 2 9 ?
C1 Ru1 Br2 90 10 . ?
C1 Ru1 Br2 90 9 . ?
C1 Ru1 Br2 90 . . ?
C1 Ru1 Br2 90 2 . ?
Br2 Ru1 Br2 180.00(8) 9 . ?
C1 N1 C10 177.5(18) . . ?
N1 C1 Ru1 178.1(11) . . ?
N1 C10 C11 111.6(9) . . ?
N1 C10 C11 111.6(9) . 15 ?
C11 C10 C11 122.9(16) . 15 ?
N1 C10 C12 104.2(17) . . ?
C11 C10 C12 101.8(13) . . ?
C11 C10 C12 101.8(13) 15 . ?
####################################################################### 
# 
# 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_3bI2
_database_code_depnum_ccdc_archive 'CCDC 1534344'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2015-07-02T19:16:37-00:00
_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         'C36 H36 I4 N4 Ru1'
_chemical_formula_sum            'C36 H36 I4 N4 Ru'
_chemical_formula_weight         1133.36
_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                   9.6160(10)
_cell_length_b                   10.4083(5)
_cell_length_c                   11.1012(8)
_cell_angle_alpha                68.060(6)
_cell_angle_beta                 78.128(7)
_cell_angle_gamma                72.290(5)
_cell_volume                     976.42(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    254
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      16.32
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -2 -3 0.132
1 10 4 0.23
-1 -3 -1 0.207
-16 7 6 0.163
-7 -6 -1 0.176
1 0 -3 0.182
-3 -1 8 0.192
-1 -6 5 0.183
11 8 1 0.24
4 5 -2 0.218

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.758

#----------------------------------------------------------------------------#
#                   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  0.0352
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_number            8466
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             4471
_reflns_number_gt                3156
_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)+(0.0499P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4471
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.104
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.363
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.159

#----------------------------------------------------------------------------#
#                   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'
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 0.5 0.5 0.02290(14) Uani 1 2 d S . .
I1 I 0.20573(4) 0.35337(4) 0.66987(3) 0.03652(12) Uani 1 1 d . . .
I2 I 0.05676(4) 0.10871(4) 0.90677(3) 0.04378(13) Uani 1 1 d . . .
N1 N 0.2329(4) 0.4232(4) 0.2777(4) 0.0279(9) Uani 1 1 d . . .
N2 N -0.1359(4) 0.2441(4) 0.5491(4) 0.0284(9) Uani 1 1 d . . .
C1 C 0.1464(5) 0.4508(5) 0.3580(5) 0.0280(10) Uani 1 1 d . . .
C2 C -0.0796(5) 0.3324(5) 0.5341(4) 0.0287(11) Uani 1 1 d . . .
C10 C 0.3518(5) 0.3784(5) 0.1922(5) 0.0293(11) Uani 1 1 d . . .
C11 C 0.4923(5) 0.3590(5) 0.2210(5) 0.0326(11) Uani 1 1 d . . .
C12 C 0.6067(6) 0.3064(7) 0.1390(6) 0.0480(15) Uani 1 1 d . . .
H12 H 0.7028 0.2894 0.1556 0.058 Uiso 1 1 calc R . .
C13 C 0.5832(6) 0.2789(7) 0.0355(6) 0.0542(17) Uani 1 1 d . . .
H13 H 0.6626 0.2436 -0.0171 0.065 Uiso 1 1 calc R . .
C14 C 0.4412(6) 0.3032(6) 0.0081(5) 0.0464(15) Uani 1 1 d . . .
H14 H 0.4261 0.2852 -0.0635 0.056 Uiso 1 1 calc R . .
C15 C 0.3216(5) 0.3541(5) 0.0865(5) 0.0343(12) Uani 1 1 d . . .
C16 C 0.5177(6) 0.3934(6) 0.3335(6) 0.0456(14) Uani 1 1 d . . .
H16A H 0.6212 0.3738 0.3372 0.068 Uiso 1 1 calc R . .
H16B H 0.4747 0.3357 0.4136 0.068 Uiso 1 1 calc R . .
H16C H 0.4732 0.4928 0.3217 0.068 Uiso 1 1 calc R . .
C17 C 0.1688(7) 0.3849(8) 0.0558(6) 0.0568(17) Uani 1 1 d . . .
H17A H 0.1009 0.4184 0.1206 0.085 Uiso 1 1 calc R . .
H17B H 0.1509 0.2991 0.0555 0.085 Uiso 1 1 calc R . .
H17C H 0.156 0.457 -0.0286 0.085 Uiso 1 1 calc R . .
C20 C -0.1984(5) 0.1417(5) 0.5431(5) 0.0267(10) Uani 1 1 d . . .
C21 C -0.1600(5) 0.1033(5) 0.4312(5) 0.0271(10) Uani 1 1 d . . .
C22 C -0.2212(5) 0.0008(5) 0.4272(5) 0.0332(11) Uani 1 1 d . . .
H22 H -0.196 -0.03 0.3553 0.04 Uiso 1 1 calc R . .
C23 C -0.3191(6) -0.0565(5) 0.5281(5) 0.0368(12) Uani 1 1 d . . .
H23 H -0.3603 -0.1239 0.5226 0.044 Uiso 1 1 calc R . .
C24 C -0.3559(5) -0.0147(5) 0.6364(5) 0.0306(11) Uani 1 1 d . . .
H24 H -0.4216 -0.0548 0.7038 0.037 Uiso 1 1 calc R . .
C25 C -0.2974(5) 0.0858(5) 0.6471(5) 0.0300(11) Uani 1 1 d . . .
C26 C -0.0561(6) 0.1704(6) 0.3212(5) 0.0357(12) Uani 1 1 d . . .
H26A H -0.0262 0.2384 0.3429 0.054 Uiso 1 1 calc R . .
H26B H -0.1045 0.2183 0.2429 0.054 Uiso 1 1 calc R . .
H26C H 0.0286 0.0975 0.3076 0.054 Uiso 1 1 calc R . .
C27 C -0.3366(6) 0.1340(6) 0.7646(5) 0.0448(14) Uani 1 1 d . . .
H27A H -0.2841 0.2033 0.7538 0.067 Uiso 1 1 calc R . .
H27B H -0.3105 0.0531 0.8415 0.067 Uiso 1 1 calc R . .
H27C H -0.4402 0.1762 0.7736 0.067 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 C2 1.993(5) . ?
Ru1 C2 1.993(5) 2_566 ?
Ru1 C1 1.995(5) 2_566 ?
Ru1 C1 1.995(5) . ?
Ru1 I1 2.7104(4) . ?
Ru1 I1 2.7104(4) 2_566 ?
I2 I2 2.7695(7) 2_557 ?
N1 C1 1.145(6) . ?
N1 C10 1.409(6) . ?
N2 C2 1.147(6) . ?
N2 C20 1.400(6) . ?
C10 C11 1.391(7) . ?
C10 C15 1.390(7) . ?
C11 C12 1.391(7) . ?
C11 C16 1.503(8) . ?
C12 C13 1.358(9) . ?
C13 C14 1.387(9) . ?
C14 C15 1.386(7) . ?
C15 C17 1.489(8) . ?
C20 C21 1.391(6) . ?
C20 C25 1.400(6) . ?
C21 C22 1.383(7) . ?
C21 C26 1.504(7) . ?
C22 C23 1.380(7) . ?
C23 C24 1.372(7) . ?
C24 C25 1.380(7) . ?
C25 C27 1.506(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
C2 Ru1 C2 180.0000(10) . 2_566 ?
C2 Ru1 C1 88.63(18) . 2_566 ?
C2 Ru1 C1 91.37(18) 2_566 2_566 ?
C2 Ru1 C1 91.37(18) . . ?
C2 Ru1 C1 88.63(18) 2_566 . ?
C1 Ru1 C1 180.0000(10) 2_566 . ?
C2 Ru1 I1 94.47(14) . . ?
C2 Ru1 I1 85.53(14) 2_566 . ?
C1 Ru1 I1 90.79(13) 2_566 . ?
C1 Ru1 I1 89.21(13) . . ?
C2 Ru1 I1 85.53(14) . 2_566 ?
C2 Ru1 I1 94.47(14) 2_566 2_566 ?
C1 Ru1 I1 89.21(13) 2_566 2_566 ?
C1 Ru1 I1 90.79(13) . 2_566 ?
I1 Ru1 I1 180 . 2_566 ?
C1 N1 C10 172.3(5) . . ?
C2 N2 C20 169.7(5) . . ?
N1 C1 Ru1 178.4(4) . . ?
N2 C2 Ru1 174.2(4) . . ?
C11 C10 C15 124.4(4) . . ?
C11 C10 N1 117.4(4) . . ?
C15 C10 N1 118.3(4) . . ?
C10 C11 C12 115.6(5) . . ?
C10 C11 C16 121.8(4) . . ?
C12 C11 C16 122.6(5) . . ?
C13 C12 C11 122.4(5) . . ?
C12 C13 C14 120.2(5) . . ?
C13 C14 C15 120.7(6) . . ?
C14 C15 C10 116.8(5) . . ?
C14 C15 C17 121.2(5) . . ?
C10 C15 C17 122.0(5) . . ?
C21 C20 N2 117.3(4) . . ?
C21 C20 C25 123.5(4) . . ?
N2 C20 C25 119.2(4) . . ?
C22 C21 C20 116.7(4) . . ?
C22 C21 C26 122.4(4) . . ?
C20 C21 C26 120.9(4) . . ?
C23 C22 C21 121.2(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C25 121.2(4) . . ?
C24 C25 C20 116.9(4) . . ?
C24 C25 C27 122.2(4) . . ?
C20 C25 C27 120.9(4) . . ?
####################################################################### 
# 
# 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_1b2I2
_database_code_depnum_ccdc_archive 'CCDC 1534340'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2017-04-25T17:05:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C36 H36 Cl2.17 I3.83 N4 Ru1'
_chemical_formula_sum            'C36 H36 Cl2.17 I3.83 N4 Ru'
_chemical_formula_weight         1188.53
_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                   7.9180(9)
_cell_length_b                   10.3140(6)
_cell_length_c                   13.4110(10)
_cell_angle_alpha                92.609(7)
_cell_angle_beta                 100.426(9)
_cell_angle_gamma                102.641(5)
_cell_volume                     1046.89(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    198
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      16.11
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 6 7 0.123
4 -18 5 0.07
-1 12 -4 0.161
3 1 -2 0.095
1 -6 -13 0.099
-1 7 15 0.088
-9 3 -8 0.124
6 -1 9 0.094


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

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_coefficient_mu    3.48
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_T_max  0.645
#----------------------------------------------------------------------------#
#                   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  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_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_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.06
_diffrn_reflns_number            9069
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             4795
_reflns_number_gt                3140
_reflns_threshold_expression     'I > 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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+0.4168P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4795
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.96
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   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'
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_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
Ru1 Ru 0.5 0.5 0 0.03678(17) Uani 1 2 d S . P . .
I1 I 0.07534(5) 0.25347(4) -0.22620(3) 0.06590(17) Uani 1 1 d . . . . .
I3 I -0.02627(18) 0.09010(18) -0.39871(10) 0.1021(6) Uani 0.598(3) 1 d . . P .
.
Cl2A Cl -0.0056(8) 0.0695(5) -0.4238(4) 0.0471(12) Uiso 0.402(3) 1 d . . P . .
C1 C 0.5115(6) 0.4492(4) 0.1420(4) 0.0418(11) Uani 1 1 d . . . . .
C2 C 0.5496(6) 0.3272(4) -0.0464(4) 0.0387(11) Uani 1 1 d . . . . .
C11 C 0.4795(7) 0.3841(5) 0.3194(4) 0.0426(11) Uani 1 1 d . . . . .
C12 C 0.5980(8) 0.3252(5) 0.3807(4) 0.0537(13) Uani 1 1 d . . . . .
C13 C 0.5572(9) 0.2856(6) 0.4717(4) 0.0647(16) Uani 1 1 d . . . . .
H13 H 0.6342 0.2476 0.5154 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4019(10) 0.3021(7) 0.4986(5) 0.0730(18) Uani 1 1 d . . . . .
H14 H 0.374 0.2722 0.5593 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2901(9) 0.3608(6) 0.4381(5) 0.0648(16) Uani 1 1 d . . . . .
H15 H 0.1879 0.3726 0.4586 0.078 Uiso 1 1 calc R U . . .
C16 C 0.3261(7) 0.4039(5) 0.3455(4) 0.0520(13) Uani 1 1 d . . . . .
C17 C 0.2026(9) 0.4688(7) 0.2782(5) 0.0712(18) Uani 1 1 d . . . . .
H17A H 0.1039 0.4735 0.3094 0.107 Uiso 1 1 calc R U . . .
H17B H 0.2634 0.5572 0.2685 0.107 Uiso 1 1 calc R U . . .
H17C H 0.1614 0.4173 0.2135 0.107 Uiso 1 1 calc R U . . .
C18 C 0.7646(9) 0.3084(9) 0.3489(5) 0.089(2) Uani 1 1 d . . . . .
H18A H 0.7695 0.3418 0.2835 0.134 Uiso 1 1 calc R U . . .
H18B H 0.8646 0.3572 0.398 0.134 Uiso 1 1 calc R U . . .
H18C H 0.7662 0.2155 0.3446 0.134 Uiso 1 1 calc R U . . .
C21 C 0.6439(6) 0.1158(4) -0.0933(4) 0.0362(10) Uani 1 1 d . . . . .
C22 C 0.7280(6) 0.0614(4) -0.0106(4) 0.0414(11) Uani 1 1 d . . . . .
C23 C 0.7810(7) -0.0536(4) -0.0310(4) 0.0473(13) Uani 1 1 d . . . . .
H23 H 0.835 -0.0941 0.0225 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7555(7) -0.1096(5) -0.1289(5) 0.0511(14) Uani 1 1 d . . . . .
H24 H 0.7941 -0.1867 -0.1411 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6734(7) -0.0528(5) -0.2095(5) 0.0511(13) Uani 1 1 d . . . . .
H25 H 0.6564 -0.0921 -0.2755 0.061 Uiso 1 1 calc R U . . .
C26 C 0.6160(7) 0.0630(4) -0.1924(4) 0.0431(11) Uani 1 1 d . . . . .
C27 C 0.7595(8) 0.1281(5) 0.0949(4) 0.0543(14) Uani 1 1 d . . . . .
H27A H 0.7127 0.2065 0.0928 0.082 Uiso 1 1 calc R U . . .
H27B H 0.7019 0.0677 0.1374 0.082 Uiso 1 1 calc R U . . .
H27C H 0.884 0.1527 0.1222 0.082 Uiso 1 1 calc R U . . .
C28 C 0.5274(9) 0.1250(6) -0.2803(5) 0.0657(16) Uani 1 1 d . . . . .
H28A H 0.521 0.0729 -0.3426 0.099 Uiso 1 1 calc R U . . .
H28B H 0.4104 0.1276 -0.2717 0.099 Uiso 1 1 calc R U . . .
H28C H 0.5942 0.2141 -0.2827 0.099 Uiso 1 1 calc R U . . .
N1 N 0.5123(6) 0.4201(4) 0.2249(3) 0.0444(10) Uani 1 1 d . . . . .
N21 N 0.5870(5) 0.2320(4) -0.0734(3) 0.0406(9) Uani 1 1 d . . . . .
Cl1 Cl 0.1691(13) 0.4063(8) -0.0343(7) 0.074(3) Uani 0.684(3) 1 d . . P . .
I4A I 0.1600(7) 0.4123(5) -0.0366(3) 0.0530(11) Uiso 0.316(3) 1 d . . P . .



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

_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
Ru1 C1 1.990(5) . ?
Ru1 C1 1.990(5) 2_665 ?
Ru1 C2 2.003(5) 2_665 ?
Ru1 C2 2.003(5) . ?
Ru1 Cl1 2.535(9) 2_665 ?
Ru1 Cl1 2.535(9) . ?
Ru1 I4A 2.592(5) . ?
Ru1 I4A 2.592(5) 2_665 ?
I1 I3 2.6864(16) . ?
I1 I4A 2.850(4) . ?
Cl2A Cl2A 2.470(11) 2_554 ?
C1 N1 1.164(6) . ?
C2 N21 1.147(6) . ?
C11 C16 1.377(7) . ?
C11 N1 1.390(6) . ?
C11 C12 1.393(7) . ?
C12 C13 1.376(8) . ?
C12 C18 1.499(9) . ?
C13 C14 1.384(9) . ?
C14 C15 1.352(9) . ?
C15 C16 1.394(8) . ?
C16 C17 1.497(8) . ?
C21 C26 1.374(7) . ?
C21 C22 1.393(7) . ?
C21 N21 1.400(6) . ?
C22 C23 1.374(7) . ?
C22 C27 1.499(7) . ?
C23 C24 1.373(8) . ?
C24 C25 1.380(8) . ?
C25 C26 1.392(7) . ?
C26 C28 1.502(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
C1 Ru1 C1 180 . 2_665 ?
C1 Ru1 C2 88.24(18) . 2_665 ?
C1 Ru1 C2 91.76(18) 2_665 2_665 ?
C1 Ru1 C2 91.76(18) . . ?
C1 Ru1 C2 88.24(18) 2_665 . ?
C2 Ru1 C2 180 2_665 . ?
C1 Ru1 Cl1 91.1(2) . 2_665 ?
C1 Ru1 Cl1 88.9(2) 2_665 2_665 ?
C2 Ru1 Cl1 93.2(2) 2_665 2_665 ?
C2 Ru1 Cl1 86.8(2) . 2_665 ?
C1 Ru1 Cl1 88.9(2) . . ?
C1 Ru1 Cl1 91.1(2) 2_665 . ?
C2 Ru1 Cl1 86.8(2) 2_665 . ?
C2 Ru1 Cl1 93.2(2) . . ?
Cl1 Ru1 Cl1 180 2_665 . ?
C1 Ru1 I4A 89.93(17) . . ?
C1 Ru1 I4A 90.07(17) 2_665 . ?
C2 Ru1 I4A 85.07(18) 2_665 . ?
C2 Ru1 I4A 94.93(18) . . ?
Cl1 Ru1 I4A 178.0(3) 2_665 . ?
Cl1 Ru1 I4A 2.0(3) . . ?
C1 Ru1 I4A 90.07(17) . 2_665 ?
C1 Ru1 I4A 89.93(17) 2_665 2_665 ?
C2 Ru1 I4A 94.93(18) 2_665 2_665 ?
C2 Ru1 I4A 85.07(18) . 2_665 ?
Cl1 Ru1 I4A 2.0(3) 2_665 2_665 ?
Cl1 Ru1 I4A 178.0(3) . 2_665 ?
I4A Ru1 I4A 180 . 2_665 ?
I3 I1 I4A 175.13(11) . . ?
N1 C1 Ru1 177.7(4) . . ?
N21 C2 Ru1 176.3(4) . . ?
C16 C11 N1 117.6(5) . . ?
C16 C11 C12 123.4(5) . . ?
N1 C11 C12 118.9(5) . . ?
C13 C12 C11 117.3(6) . . ?
C13 C12 C18 121.8(6) . . ?
C11 C12 C18 120.9(5) . . ?
C12 C13 C14 120.2(6) . . ?
C15 C14 C13 121.2(6) . . ?
C14 C15 C16 120.8(6) . . ?
C11 C16 C15 117.0(5) . . ?
C11 C16 C17 121.9(5) . . ?
C15 C16 C17 121.1(5) . . ?
C26 C21 C22 123.8(4) . . ?
C26 C21 N21 118.7(4) . . ?
C22 C21 N21 117.5(4) . . ?
C23 C22 C21 117.0(5) . . ?
C23 C22 C27 122.5(5) . . ?
C21 C22 C27 120.6(4) . . ?
C24 C23 C22 121.0(5) . . ?
C23 C24 C25 120.8(5) . . ?
C24 C25 C26 120.2(5) . . ?
C21 C26 C25 117.2(5) . . ?
C21 C26 C28 122.7(4) . . ?
C25 C26 C28 120.1(5) . . ?
C1 N1 C11 169.2(5) . . ?
C2 N21 C21 172.6(5) . . ?
Ru1 I4A I1 105.68(19) . . ?

####################################################################### 
# 
# 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_1bI2
_database_code_depnum_ccdc_archive 'CCDC 1534339'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2015-07-02T18:07:27-00:00
_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         'C36 H36 Cl2 I2 N4 Ru1'
_chemical_formula_sum            'C36 H36 Cl2 I2 N4 Ru'
_chemical_formula_weight         950.46
_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                   9.5548(18)
_cell_length_b                   10.4967(6)
_cell_length_c                   10.5869(12)
_cell_angle_alpha                67.342(9)
_cell_angle_beta                 80.018(12)
_cell_angle_gamma                75.957(9)
_cell_volume                     946.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    235
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      16.32
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -1 -8 0.092
11 -1 6 0.075
1 -3 -1 0.182
3 1 -8 0.127
-1 0 3 0.109
-3 -5 1 0.144
0 4 3 0.241
-14 -1 6 0.076

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.593

#----------------------------------------------------------------------------#
#                   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  0.0198
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_number            8143
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             4318
_reflns_number_gt                3022
_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)+(0.0961P)²+2.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4318
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.424
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.141

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 '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
C8 C 0.3493(10) 0.3672(9) -0.2601(9) 0.075(2) Uani 1 1 d . . .
H8A H 0.2985 0.2943 -0.248 0.113 Uiso 1 1 calc R . .
H8B H 0.4517 0.3303 -0.2622 0.113 Uiso 1 1 calc R . .
H8C H 0.3277 0.4434 -0.3451 0.113 Uiso 1 1 calc R . .
C9 C 0.0503(7) 0.3347(7) 0.1877(6) 0.0459(14) Uani 1 1 d . . .
H9A H 0.0325 0.3764 0.2567 0.069 Uiso 1 1 calc R . .
H9B H 0.089 0.236 0.2281 0.069 Uiso 1 1 calc R . .
H9C H -0.0389 0.3477 0.1501 0.069 Uiso 1 1 calc R . .
C11 C 0.1438(7) -0.0430(5) -0.1438(6) 0.0383(12) Uani 1 1 d . . .
C12 C 0.3508(6) -0.1137(6) -0.3059(7) 0.0447(14) Uani 1 1 d . . .
C13 C 0.3212(9) -0.1409(7) -0.4199(7) 0.0579(18) Uani 1 1 d . . .
C14 C 0.4359(11) -0.1940(9) -0.4946(9) 0.074(2) Uani 1 1 d . . .
H14 H 0.4191 -0.2134 -0.5687 0.088 Uiso 1 1 calc R . .
C15 C 0.5687(13) -0.2178(10) -0.4629(10) 0.085(3) Uani 1 1 d . . .
H15 H 0.6428 -0.2571 -0.5143 0.102 Uiso 1 1 calc R . .
C16 C 0.6047(8) -0.1894(8) -0.3616(11) 0.078(3) Uani 1 1 d . . .
H16 H 0.7015 -0.2041 -0.3471 0.094 Uiso 1 1 calc R . .
C17 C 0.4899(8) -0.1345(8) -0.2731(9) 0.067(2) Uani 1 1 d . . .
C18 C 0.1717(10) -0.1047(10) -0.4607(8) 0.076(2) Uani 1 1 d . . .
H18A H 0.1062 -0.0692 -0.3969 0.114 Uiso 1 1 calc R . .
H18B H 0.145 -0.1873 -0.4603 0.114 Uiso 1 1 calc R . .
H18C H 0.1672 -0.0342 -0.5513 0.114 Uiso 1 1 calc R . .
C19 C 0.5128(11) -0.0959(10) -0.1574(11) 0.091(3) Uani 1 1 d . . .
H19A H 0.6145 -0.1158 -0.1468 0.137 Uiso 1 1 calc R . .
H19B H 0.4634 -0.1496 -0.074 0.137 Uiso 1 1 calc R . .
H19C H 0.4752 0.0026 -0.1769 0.137 Uiso 1 1 calc R . .
N2 N 0.2332(6) -0.0682(5) -0.2253(5) 0.0413(11) Uani 1 1 d . . .
C1 C 0.0852(7) 0.1650(6) -0.0288(6) 0.0411(13) Uani 1 1 d . . .
C2 C 0.2014(6) 0.3626(5) -0.0372(6) 0.0344(11) Uani 1 1 d . . .
C3 C 0.3025(6) 0.4200(6) -0.1423(6) 0.0415(13) Uani 1 1 d . . .
C4 C 0.3595(7) 0.5245(6) -0.1337(7) 0.0480(15) Uani 1 1 d . . .
H4 H 0.4282 0.5647 -0.2019 0.058 Uiso 1 1 calc R . .
C5 C 0.3156(7) 0.5697(6) -0.0251(8) 0.0505(16) Uani 1 1 d . . .
H5 H 0.3537 0.6417 -0.0215 0.061 Uiso 1 1 calc R . .
C6 C 0.2161(7) 0.5105(6) 0.0789(7) 0.0451(14) Uani 1 1 d . . .
H6 H 0.1884 0.5422 0.152 0.054 Uiso 1 1 calc R . .
C7 C 0.1573(6) 0.4040(5) 0.0750(6) 0.0365(11) Uani 1 1 d . . .
Cl1 Cl 0.18283(16) -0.13954(12) 0.17063(12) 0.0366(3) Uani 1 1 d . . .
I1 I -0.04871(7) 0.38394(5) -0.40579(5) 0.0674(2) Uani 1 1 d . . .
N1 N 0.1423(5) 0.2549(5) -0.0414(5) 0.0402(11) Uani 1 1 d . . .
Ru1 Ru 0 0 0 0.03593(19) Uani 1 2 d S . .



#----------------------------------------------------------------------------#
#                   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
C8 C3 1.510(10) . ?
C9 C7 1.506(8) . ?
C11 N2 1.164(8) . ?
C11 Ru1 1.978(6) . ?
C12 C17 1.377(10) . ?
C12 N2 1.393(8) . ?
C12 C13 1.428(10) . ?
C13 C14 1.371(10) . ?
C13 C18 1.482(12) . ?
C14 C15 1.309(14) . ?
C15 C16 1.334(15) . ?
C16 C17 1.472(14) . ?
C17 C19 1.494(14) . ?
C1 N1 1.154(7) . ?
C1 Ru1 1.987(6) . ?
C2 C7 1.382(8) . ?
C2 C3 1.388(8) . ?
C2 N1 1.399(7) . ?
C3 C4 1.376(9) . ?
C4 C5 1.371(10) . ?
C5 C6 1.378(9) . ?
C6 C7 1.384(8) . ?
Cl1 Ru1 2.5048(14) . ?
I1 I1 2.7376(10) 2_564 ?
Ru1 C11 1.978(6) 2 ?
Ru1 C1 1.987(6) 2 ?
Ru1 Cl1 2.5048(14) 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
N2 C11 Ru1 177.0(5) . . ?
C17 C12 N2 120.3(7) . . ?
C17 C12 C13 122.0(7) . . ?
N2 C12 C13 117.8(6) . . ?
C14 C13 C12 118.1(8) . . ?
C14 C13 C18 121.1(8) . . ?
C12 C13 C18 120.7(6) . . ?
C15 C14 C13 120.8(10) . . ?
C14 C15 C16 124.3(10) . . ?
C15 C16 C17 119.5(8) . . ?
C12 C17 C16 115.3(8) . . ?
C12 C17 C19 118.9(8) . . ?
C16 C17 C19 125.8(8) . . ?
C11 N2 C12 171.3(6) . . ?
N1 C1 Ru1 175.6(5) . . ?
C7 C2 C3 123.5(5) . . ?
C7 C2 N1 117.3(5) . . ?
C3 C2 N1 119.2(5) . . ?
C4 C3 C2 117.5(6) . . ?
C4 C3 C8 121.6(6) . . ?
C2 C3 C8 120.9(6) . . ?
C5 C4 C3 120.3(6) . . ?
C4 C5 C6 121.3(6) . . ?
C5 C6 C7 120.3(6) . . ?
C2 C7 C6 117.1(5) . . ?
C2 C7 C9 120.9(5) . . ?
C6 C7 C9 121.9(6) . . ?
C1 N1 C2 171.5(6) . . ?
C11 Ru1 C11 180 . 2 ?
C11 Ru1 C1 90.6(2) . 2 ?
C11 Ru1 C1 89.4(2) 2 2 ?
C11 Ru1 C1 89.4(2) . . ?
C11 Ru1 C1 90.6(2) 2 . ?
C1 Ru1 C1 180.0(4) 2 . ?
C11 Ru1 Cl1 88.31(17) . . ?
C11 Ru1 Cl1 91.69(17) 2 . ?
C1 Ru1 Cl1 93.68(17) 2 . ?
C1 Ru1 Cl1 86.32(17) . . ?
C11 Ru1 Cl1 91.69(17) . 2 ?
C11 Ru1 Cl1 88.31(17) 2 2 ?
C1 Ru1 Cl1 86.32(17) 2 2 ?
C1 Ru1 Cl1 93.68(17) . 2 ?
Cl1 Ru1 Cl1 180.00(6) . 2 ?
####################################################################### 
# 
# 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_1bBr2
_database_code_depnum_ccdc_archive 'CCDC 1534338'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2015-07-01T17:38:09-00:00
_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         'C36 H36 Br2 Cl2 N4 Ru1'
_chemical_formula_sum            'C36 H36 Br2 Cl2 N4 Ru'
_chemical_formula_weight         856.48
_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                   9.5670(10)
_cell_length_b                   10.4897(6)
_cell_length_c                   10.6910(10)
_cell_angle_alpha                67.358(7)
_cell_angle_beta                 79.414(10)
_cell_angle_gamma                75.292(7)
_cell_volume                     953.31(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    235
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      16.13
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -5 0.15
-1 7 -3 0.186
-9 11 10 0.168
-1 0 2 0.124
1 -3 0 0.2
1 -9 -5 0.245
3 0 2 0.134
-5 -1 -4 0.153
1 2 2 0.223
5 0 1 0.103
-6 -9 -1 0.264

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_T_max  0.406

#----------------------------------------------------------------------------#
#                   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  0.0178
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_number            8174
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             4347
_reflns_number_gt                3130
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.1005
_refine_ls_wR_factor_ref         0.3693
_refine_ls_wR_factor_gt          0.333
_refine_ls_goodness_of_fit_ref   1.543
_refine_ls_restrained_S_all      1.543
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         5.441
_refine_diff_density_min         -2.927
_refine_diff_density_rms         0.273

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 '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'

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 0.5 0.5 0 0.0480(4) Uani 1 2 d S . .
Br1 Br 0.54918(10) 0.11485(9) 0.40618(8) 0.0475(4) Uani 1 1 d . . .
Cl1 Cl 0.6901(2) 0.3591(2) 0.16932(19) 0.0393(5) Uani 1 1 d . . .
N1 N 0.3584(10) 0.2459(9) 0.0443(10) 0.057(2) Uani 1 1 d . . .
C5 C 0.1841(13) -0.0672(12) 0.0259(14) 0.063(3) Uani 1 1 d . . .
H5 H 0.1443 -0.1374 0.0215 0.075 Uiso 1 1 calc R . .
C11 C 0.6434(11) 0.4573(9) -0.1449(11) 0.049(2) Uani 1 1 d . . .
C3 C 0.3415(11) 0.0978(11) -0.0721(11) 0.051(2) Uani 1 1 d . . .
C2 C 0.2989(10) 0.1378(9) 0.0414(11) 0.048(2) Uani 1 1 d . . .
C12 C 0.8512(11) 0.3848(10) -0.3074(12) 0.055(2) Uani 1 1 d . . .
N2 N 0.7336(10) 0.4314(9) -0.2266(10) 0.057(2) Uani 1 1 d . . .
C6 C 0.1416(11) -0.0244(11) 0.1358(13) 0.060(3) Uani 1 1 d . . .
H6 H 0.0754 -0.0666 0.2054 0.072 Uiso 1 1 calc R . .
C1 C 0.4122(11) 0.3356(9) 0.0311(10) 0.049(2) Uani 1 1 d . . .
C8 C 0.4467(14) 0.1674(12) -0.1830(13) 0.060(3) Uani 1 1 d . . .
H8A H 0.4635 0.1278 -0.2531 0.089 Uiso 1 1 calc R . .
H8B H 0.5366 0.1524 -0.1468 0.089 Uiso 1 1 calc R . .
H8C H 0.4077 0.2667 -0.2205 0.089 Uiso 1 1 calc R . .
C4 C 0.2861(11) -0.0082(11) -0.0803(11) 0.054(2) Uani 1 1 d . . .
H4 H 0.3153 -0.0394 -0.1533 0.065 Uiso 1 1 calc R . .
C9 C 0.150(2) 0.1361(17) 0.2575(17) 0.098(5) Uani 1 1 d . . .
H9A H 0.0788 0.0865 0.3191 0.147 Uiso 1 1 calc R . .
H9B H 0.1087 0.2351 0.2223 0.147 Uiso 1 1 calc R . .
H9C H 0.2322 0.1213 0.305 0.147 Uiso 1 1 calc R . .
C7 C 0.1981(11) 0.0824(11) 0.1423(12) 0.057(2) Uani 1 1 d . . .
C14 C 0.9388(16) 0.3056(15) -0.4920(15) 0.080(4) Uani 1 1 d . . .
H14 H 0.9211 0.2862 -0.5649 0.096 Uiso 1 1 calc R . .
C16 C 1.1079(15) 0.3109(15) -0.3619(18) 0.079(4) Uani 1 1 d . . .
H16 H 1.2047 0.2994 -0.3495 0.095 Uiso 1 1 calc R . .
C13 C 0.8229(14) 0.3597(13) -0.4168(13) 0.067(3) Uani 1 1 d . . .
C17 C 0.9867(15) 0.3623(13) -0.2719(15) 0.073(3) Uani 1 1 d . . .
C18 C 0.669(2) 0.393(2) -0.449(2) 0.119(7) Uani 1 1 d . . .
H18A H 0.6057 0.4291 -0.384 0.179 Uiso 1 1 calc R . .
H18B H 0.6424 0.3094 -0.4454 0.179 Uiso 1 1 calc R . .
H18C H 0.6591 0.4632 -0.5389 0.179 Uiso 1 1 calc R . .
C15 C 1.069(2) 0.2813(19) -0.4648(18) 0.108(6) Uani 1 1 d . . .
H15 H 1.1421 0.2413 -0.5169 0.129 Uiso 1 1 calc R . .
C19 C 1.0104(17) 0.3943(17) -0.1589(19) 0.094(5) Uani 1 1 d . . .
H19A H 1.1126 0.3736 -0.1504 0.141 Uiso 1 1 calc R . .
H19B H 0.9622 0.3382 -0.0767 0.141 Uiso 1 1 calc R . .
H19C H 0.9721 0.4924 -0.1744 0.141 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 C11 1.981(11) . ?
Ru1 C11 1.981(11) 2_665 ?
Ru1 C1 1.995(9) . ?
Ru1 C1 1.995(9) 2_665 ?
Ru1 Cl1 2.560(2) 2_665 ?
Ru1 Cl1 2.560(2) . ?
Br1 Br1 2.7297(18) 2_656 ?
N1 C1 1.134(12) . ?
N1 C2 1.405(12) . ?
C5 C6 1.373(19) . ?
C5 C4 1.408(16) . ?
C11 N2 1.170(13) . ?
C3 C4 1.384(14) . ?
C3 C2 1.392(14) . ?
C3 C8 1.489(17) . ?
C2 C7 1.361(15) . ?
C12 C17 1.356(17) . ?
C12 C13 1.379(18) . ?
C12 N2 1.393(14) . ?
C6 C7 1.391(15) . ?
C9 C7 1.496(17) . ?
C14 C15 1.27(2) . ?
C14 C13 1.379(17) . ?
C16 C15 1.39(3) . ?
C16 C17 1.49(2) . ?
C13 C18 1.50(2) . ?
C17 C19 1.44(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
C11 Ru1 C11 180.0000(10) . 2_665 ?
C11 Ru1 C1 91.5(4) . . ?
C11 Ru1 C1 88.5(4) 2_665 . ?
C11 Ru1 C1 88.5(4) . 2_665 ?
C11 Ru1 C1 91.5(4) 2_665 2_665 ?
C1 Ru1 C1 180.0(6) . 2_665 ?
C11 Ru1 Cl1 91.6(3) . 2_665 ?
C11 Ru1 Cl1 88.4(3) 2_665 2_665 ?
C1 Ru1 Cl1 85.3(3) . 2_665 ?
C1 Ru1 Cl1 94.7(3) 2_665 2_665 ?
C11 Ru1 Cl1 88.4(3) . . ?
C11 Ru1 Cl1 91.6(3) 2_665 . ?
C1 Ru1 Cl1 94.7(3) . . ?
C1 Ru1 Cl1 85.3(3) 2_665 . ?
Cl1 Ru1 Cl1 180.00(9) 2_665 . ?
C1 N1 C2 171.9(11) . . ?
C6 C5 C4 122.1(11) . . ?
N2 C11 Ru1 176.5(9) . . ?
C4 C3 C2 119.3(10) . . ?
C4 C3 C8 120.3(10) . . ?
C2 C3 C8 120.4(9) . . ?
C7 C2 C3 122.7(9) . . ?
C7 C2 N1 120.3(10) . . ?
C3 C2 N1 116.9(9) . . ?
C17 C12 C13 123.5(12) . . ?
C17 C12 N2 118.4(12) . . ?
C13 C12 N2 118.0(10) . . ?
C11 N2 C12 171.4(11) . . ?
C5 C6 C7 119.5(11) . . ?
N1 C1 Ru1 176.9(9) . . ?
C3 C4 C5 117.7(11) . . ?
C2 C7 C6 118.6(11) . . ?
C2 C7 C9 120.2(11) . . ?
C6 C7 C9 121.2(12) . . ?
C15 C14 C13 122.1(16) . . ?
C15 C16 C17 116.6(13) . . ?
C14 C13 C12 118.0(13) . . ?
C14 C13 C18 123.2(14) . . ?
C12 C13 C18 118.8(12) . . ?
C12 C17 C19 121.2(14) . . ?
C12 C17 C16 115.7(14) . . ?
C19 C17 C16 122.9(13) . . ?
C14 C15 C16 123.8(16) . . ?
####################################################################### 
# 
# 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_2b.H2O
_database_code_depnum_ccdc_archive 'CCDC 1534341'
_audit_update_record             
;
2017-02-22 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2015-07-02T17:41:14-00:00
_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         'C36 H38 Br2 N4 O1 Ru1'
_chemical_formula_sum            'C36 H38 Br2 N4 O Ru'
_chemical_formula_weight         803.59
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                   16.5219(8)
_cell_length_b                   13.6105(10)
_cell_length_c                   17.4958(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.603(4)
_cell_angle_gamma                90
_cell_volume                     3517.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    245
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      16.32
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -4 -2 0.149
-4 1 5 0.217
15 10 -1 0.2
3 -1 -4 0.178
1 1 -4 0.113
0 -1 2 0.174
5 -7 4 0.162
-2 2 1 0.274
-2 1 0 0.218

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_T_max  0.326

#----------------------------------------------------------------------------#
#                   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  0.0462
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_number            13040
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             4022
_reflns_number_gt                2956
_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)+(0.0816P)²+43.5619P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4022
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.747
_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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.006 '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 0.25 0.75 0.5 0.02125(19) Uani 1 2 d S . .
Br1 Br 0.10094(5) 0.82389(6) 0.39780(5) 0.0491(3) Uani 1 1 d . . .
N1 N 0.2043(4) 0.8180(4) 0.6475(3) 0.0290(11) Uani 1 1 d . . .
N2 N 0.1576(3) 0.5458(3) 0.4909(3) 0.0249(10) Uani 1 1 d . . .
C1 C 0.2232(4) 0.7921(4) 0.5947(4) 0.0272(12) Uani 1 1 d . . .
C2 C 0.1845(4) 0.8498(5) 0.7129(4) 0.0287(13) Uani 1 1 d . . .
C3 C 0.2210(4) 0.7972(5) 0.7888(4) 0.0343(15) Uani 1 1 d . . .
C4 C 0.2004(6) 0.8330(7) 0.8526(5) 0.051(2) Uani 1 1 d . . .
H4 H 0.2226 0.8006 0.9049 0.061 Uiso 1 1 calc R . .
C5 C 0.1482(6) 0.9147(8) 0.8398(7) 0.068(3) Uani 1 1 d . . .
H5 H 0.1352 0.937 0.8833 0.081 Uiso 1 1 calc R . .
C6 C 0.1146(5) 0.9646(7) 0.7639(6) 0.054(2) Uani 1 1 d . . .
H6 H 0.0808 1.0214 0.7573 0.065 Uiso 1 1 calc R . .
C7 C 0.1299(4) 0.9326(5) 0.6981(5) 0.0411(17) Uani 1 1 d . . .
C8 C 0.2809(5) 0.7095(5) 0.7996(5) 0.0457(18) Uani 1 1 d . . .
H8A H 0.3004 0.6823 0.8558 0.069 Uiso 1 1 calc R . .
H8B H 0.3329 0.7296 0.7925 0.069 Uiso 1 1 calc R . .
H8C H 0.2478 0.6608 0.7575 0.069 Uiso 1 1 calc R . .
C9 C 0.0908(6) 0.9848(6) 0.6137(6) 0.067(3) Uani 1 1 d . . .
H9A H 0.1091 0.9518 0.5754 0.101 Uiso 1 1 calc R . .
H9B H 0.1122 1.0514 0.6218 0.101 Uiso 1 1 calc R . .
H9C H 0.0259 0.9845 0.5897 0.101 Uiso 1 1 calc R . .
C11 C 0.1911(4) 0.6207(4) 0.4946(4) 0.0247(12) Uani 1 1 d . . .
C12 C 0.1138(4) 0.4556(4) 0.4842(4) 0.0219(11) Uani 1 1 d . . .
C13 C 0.0928(4) 0.4292(4) 0.5499(4) 0.0254(12) Uani 1 1 d . . .
C14 C 0.0475(4) 0.3404(5) 0.5404(5) 0.0373(16) Uani 1 1 d . . .
H14 H 0.0315 0.3198 0.5824 0.045 Uiso 1 1 calc R . .
C15 C 0.0262(5) 0.2827(5) 0.4692(5) 0.0414(17) Uani 1 1 d . . .
H15 H -0.0041 0.2237 0.464 0.05 Uiso 1 1 calc R . .
C16 C 0.0487(4) 0.3105(5) 0.4061(5) 0.0392(16) Uani 1 1 d . . .
H16 H 0.034 0.2698 0.359 0.047 Uiso 1 1 calc R . .
C17 C 0.0933(4) 0.3991(4) 0.4114(4) 0.0286(13) Uani 1 1 d . . .
C18 C 0.1157(5) 0.4340(6) 0.3422(5) 0.0437(17) Uani 1 1 d . . .
H18A H 0.1463 0.4961 0.3582 0.066 Uiso 1 1 calc R . .
H18B H 0.0609 0.4414 0.2901 0.066 Uiso 1 1 calc R . .
H18C H 0.1543 0.3869 0.3338 0.066 Uiso 1 1 calc R . .
C19 C 0.1189(4) 0.4907(5) 0.6279(4) 0.0349(14) Uani 1 1 d . . .
H19A H 0.1494 0.5488 0.6233 0.052 Uiso 1 1 calc R . .
H19B H 0.1585 0.4539 0.6774 0.052 Uiso 1 1 calc R . .
H19C H 0.0655 0.5092 0.6332 0.052 Uiso 1 1 calc R . .
O1 O 0 0.6518(8) 0.25 0.099(4) Uani 1 2 d S . .
H1W H 0.0569 0.68 0.2599 0.114 Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   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 1.982(6) 7_566 ?
Ru1 C1 1.982(6) . ?
Ru1 C11 1.993(6) 7_566 ?
Ru1 C11 1.993(6) . ?
Ru1 Br1 2.5159(8) . ?
Ru1 Br1 2.5159(8) 7_566 ?
N1 C1 1.154(8) . ?
N1 C2 1.393(8) . ?
N2 C11 1.148(7) . ?
N2 C12 1.403(7) . ?
C2 C3 1.387(10) . ?
C2 C7 1.393(9) . ?
C3 C4 1.393(10) . ?
C3 C8 1.507(11) . ?
C4 C5 1.363(14) . ?
C5 C6 1.368(15) . ?
C6 C7 1.356(11) . ?
C7 C9 1.500(13) . ?
C12 C13 1.388(8) . ?
C12 C17 1.394(8) . ?
C13 C14 1.391(8) . ?
C13 C19 1.491(9) . ?
C14 C15 1.377(11) . ?
C15 C16 1.367(11) . ?
C16 C17 1.394(9) . ?
C17 C18 1.494(9) . ?

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(14) 7_566 . ?
C1 Ru1 C11 90.4(2) 7_566 7_566 ?
C1 Ru1 C11 89.6(2) . 7_566 ?
C1 Ru1 C11 89.6(2) 7_566 . ?
C1 Ru1 C11 90.4(2) . . ?
C11 Ru1 C11 180.0000(10) 7_566 . ?
C1 Ru1 Br1 92.04(17) 7_566 . ?
C1 Ru1 Br1 87.96(17) . . ?
C11 Ru1 Br1 89.02(17) 7_566 . ?
C11 Ru1 Br1 90.98(17) . . ?
C1 Ru1 Br1 87.96(17) 7_566 7_566 ?
C1 Ru1 Br1 92.04(17) . 7_566 ?
C11 Ru1 Br1 90.98(17) 7_566 7_566 ?
C11 Ru1 Br1 89.02(17) . 7_566 ?
Br1 Ru1 Br1 180.0000(10) . 7_566 ?
C1 N1 C2 178.2(6) . . ?
C11 N2 C12 178.0(6) . . ?
N1 C1 Ru1 177.3(6) . . ?
C3 C2 N1 117.7(6) . . ?
C3 C2 C7 124.3(6) . . ?
N1 C2 C7 118.0(6) . . ?
C2 C3 C4 115.4(7) . . ?
C2 C3 C8 120.6(6) . . ?
C4 C3 C8 124.0(7) . . ?
C5 C4 C3 121.1(8) . . ?
C6 C5 C4 121.1(7) . . ?
C7 C6 C5 121.0(8) . . ?
C6 C7 C2 117.0(8) . . ?
C6 C7 C9 121.4(8) . . ?
C2 C7 C9 121.6(7) . . ?
N2 C11 Ru1 179.2(5) . . ?
C13 C12 C17 124.4(5) . . ?
C13 C12 N2 117.9(5) . . ?
C17 C12 N2 117.7(5) . . ?
C12 C13 C14 116.5(6) . . ?
C12 C13 C19 122.4(5) . . ?
C14 C13 C19 121.1(6) . . ?
C15 C14 C13 120.6(6) . . ?
C16 C15 C14 121.4(6) . . ?
C15 C16 C17 120.8(6) . . ?
C12 C17 C16 116.3(6) . . ?
C12 C17 C18 121.2(6) . . ?
C16 C17 C18 122.5(6) . . ?
####################################################################### 
# 
# 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_3a3I2
_database_code_depnum_ccdc_archive 'CCDC 1534348'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2017-04-26T17:05:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C20 H36 I8 N4 Ru1'
_chemical_formula_sum            'C20 H36 I8 N4 Ru'
_chemical_formula_weight         1448.8
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
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                   10.8205(9)
_cell_length_b                   10.0771(5)
_cell_length_c                   18.3892(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.044(8)
_cell_angle_gamma                90
_cell_volume                     1945.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    254
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      16.36
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 4 -9 0.175
1 -3 -4 0.061
-2 4 5 0.098
7 0 1 0.219
3 1 -3 0.134
1 5 -14 0.138
11 -4 12 0.256
-1 -3 8 0.229
-13 -4 12 0.21
-7 1 -3 0.154


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_sortav_scale_factor_max   1.827
_exptl_sortav_scale_factor_min   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_coefficient_mu    6.766
_exptl_absorpt_correction_T_min  0.132
_exptl_absorpt_correction_T_max  0.252

#----------------------------------------------------------------------------#
#                   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  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_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_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.072
_diffrn_reflns_number            14657
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             3981
_reflns_number_gt                2780
_reflns_threshold_expression     'I > 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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+17.1475P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3981
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.056
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1657
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.178
_refine_diff_density_min         -3.438
_refine_diff_density_rms         0.292

#----------------------------------------------------------------------------#
#                   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'
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_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
Ru1 Ru 0 0 0 0.0246(3) Uani 1 2 d S . P . .
I1 I -0.09045(9) 0.16051(10) 0.08609(6) 0.0507(3) Uani 1 1 d . . . . .
I2 I -0.38169(7) 0.05223(9) 0.02589(5) 0.0369(2) Uani 1 1 d . . . . .
I3 I -0.10341(8) -0.03624(9) 0.21984(5) 0.0405(3) Uani 1 1 d . . . . .
I4 I -0.10280(10) -0.21454(10) 0.33161(5) 0.0521(3) Uani 1 1 d . . . . .
N1 N 0.2177(9) -0.0993(11) 0.1369(5) 0.034(2) Uani 1 1 d . . . . .
N2 N -0.1571(9) -0.2467(10) 0.0320(5) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.1386(11) -0.0565(12) 0.0875(7) 0.032(3) Uani 1 1 d . . . . .
C12 C 0.3120(12) -0.1631(14) 0.1949(7) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.268(3) -0.166(4) 0.2661(11) 0.157(15) Uani 1 1 d . . . . .
H13A H 0.3321 -0.2095 0.3056 0.236 Uiso 1 1 calc R U . . .
H13B H 0.2543 -0.075 0.2815 0.236 Uiso 1 1 calc R U . . .
H13C H 0.1873 -0.2153 0.2578 0.236 Uiso 1 1 calc R U . . .
C14 C 0.4339(14) -0.089(3) 0.2031(10) 0.091(7) Uani 1 1 d . . . . .
H14A H 0.5003 -0.1301 0.2425 0.137 Uiso 1 1 calc R U . . .
H14B H 0.4596 -0.091 0.1556 0.137 Uiso 1 1 calc R U . . .
H14C H 0.4219 0.0035 0.2168 0.137 Uiso 1 1 calc R U . . .
C15 C 0.333(3) -0.291(3) 0.1627(14) 0.121(10) Uani 1 1 d . . . . .
H15A H 0.3973 -0.3416 0.1992 0.182 Uiso 1 1 calc R U . . .
H15B H 0.2534 -0.3413 0.15 0.182 Uiso 1 1 calc R U . . .
H15C H 0.3638 -0.2769 0.1173 0.182 Uiso 1 1 calc R U . . .
C21 C -0.1032(10) -0.1555(12) 0.0203(6) 0.028(2) Uani 1 1 d . . . . .
C22 C -0.2143(10) -0.3714(12) 0.0527(7) 0.034(3) Uani 1 1 d . . . . .
C23 C -0.1210(14) -0.4336(15) 0.1190(10) 0.058(4) Uani 1 1 d . . . . .
H23A H -0.1065 -0.3728 0.1619 0.087 Uiso 1 1 calc R U . . .
H23B H -0.156 -0.5173 0.1323 0.087 Uiso 1 1 calc R U . . .
H23C H -0.04 -0.4507 0.1057 0.087 Uiso 1 1 calc R U . . .
C24 C -0.2398(18) -0.4569(16) -0.0129(10) 0.064(4) Uani 1 1 d . . . . .
H24A H -0.2777 -0.5402 -0.0014 0.097 Uiso 1 1 calc R U . . .
H24B H -0.2991 -0.4123 -0.0545 0.097 Uiso 1 1 calc R U . . .
H24C H -0.1599 -0.4757 -0.027 0.097 Uiso 1 1 calc R U . . .
C25 C -0.3381(16) -0.3369(16) 0.0700(11) 0.068(5) Uani 1 1 d . . . . .
H25A H -0.3226 -0.2792 0.1142 0.102 Uiso 1 1 calc R U . . .
H25B H -0.3924 -0.2905 0.0271 0.102 Uiso 1 1 calc R U . . .
H25C H -0.3807 -0.4182 0.0801 0.102 Uiso 1 1 calc R U . . .



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

_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
Ru1 C11 1.999(12) . ?
Ru1 C11 1.999(12) 3 ?
Ru1 C21 2.011(12) 3 ?
Ru1 C21 2.011(12) . ?
Ru1 I1 2.6139(10) 3 ?
Ru1 I1 2.6139(10) . ?
I2 I2 2.7179(16) 3_455 ?
I3 I4 2.7288(13) . ?
N1 C11 1.168(15) . ?
N1 C12 1.438(14) . ?
N2 C21 1.136(15) . ?
N2 C22 1.491(15) . ?
C12 C15 1.46(3) . ?
C12 C14 1.49(2) . ?
C12 C13 1.50(3) . ?
C22 C24 1.45(2) . ?
C22 C25 1.491(19) . ?
C22 C23 1.517(19) . ?

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
C11 Ru1 C11 180 . 3 ?
C11 Ru1 C21 91.7(4) . 3 ?
C11 Ru1 C21 88.3(4) 3 3 ?
C11 Ru1 C21 88.3(4) . . ?
C11 Ru1 C21 91.7(4) 3 . ?
C21 Ru1 C21 180 3 . ?
C11 Ru1 I1 89.6(3) . 3 ?
C11 Ru1 I1 90.4(3) 3 3 ?
C21 Ru1 I1 93.6(3) 3 3 ?
C21 Ru1 I1 86.4(3) . 3 ?
C11 Ru1 I1 90.4(3) . . ?
C11 Ru1 I1 89.6(3) 3 . ?
C21 Ru1 I1 86.4(3) 3 . ?
C21 Ru1 I1 93.6(3) . . ?
I1 Ru1 I1 180 3 . ?
C11 N1 C12 175.1(12) . . ?
C21 N2 C22 173.8(11) . . ?
N1 C11 Ru1 174.8(11) . . ?
N1 C12 C15 104.3(13) . . ?
N1 C12 C14 107.6(12) . . ?
C15 C12 C14 105.2(18) . . ?
N1 C12 C13 109.7(13) . . ?
C15 C12 C13 117(2) . . ?
C14 C12 C13 112.6(18) . . ?
N2 C21 Ru1 177.1(10) . . ?
C24 C22 N2 107.2(11) . . ?
C24 C22 C25 108.4(13) . . ?
N2 C22 C25 107.9(10) . . ?
C24 C22 C23 112.2(13) . . ?
N2 C22 C23 108.4(9) . . ?
C25 C22 C23 112.5(13) . . ?


# start Validation Reply Form
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    I1     --  I3      ..       14.4 s.u.  
RESPONSE:Atoms bonded by non covalent interaction,test does not apply well.
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    ?MainMol? Ueq as Compared to Neighbors of        C12 Check 
RESPONSE: The Neighbors atoms are methyl group with big thermal vibrations. 
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02333 Ang.  
RESPONSE: Not very good quality of the crystal
;
_vrf_PLAT434_shelx               
;
PROBLEM: Short Inter HL..HL Contact I1     ..  I2      ..       3.26 Ang.  
RESPONSE: This is a non covalent halogen bond
;
# end Validation Reply Form
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1534345'
_audit_update_record             
;
2017-04-30 deposited with the CCDC.
2017-05-02 downloaded from the CCDC.
;

_audit_creation_date             2017-04-26T16:28:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C20 H36 Br2 N4 Ru1'
_chemical_formula_sum            'C20 H36 Br2 N4 Ru'
_chemical_formula_weight         593.42
_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                   16.6612(17)
_cell_length_b                   9.7760(8)
_cell_length_c                   18.368(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.466(8)
_cell_angle_gamma                90
_cell_volume                     2701.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    232
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      16.43
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 -2 0.176
-3 -2 -9 0.128
3 1 9 0.23
-1 -20 -8 0.095
1 -2 3 0.154
5 6 16 0.23
5 -12 11 0.3
-5 -1 -15 0.179
1 19 8 0.24
-2 1 -6 0.188
-13 1 10 0.11
15 -1 -11 0.185
12 -1 -2 0.191


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

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_coefficient_mu    3.55
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_T_max  0.382
#----------------------------------------------------------------------------#
#                   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  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_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_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_number            9252
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.019
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             3090
_reflns_number_gt                2323
_reflns_threshold_expression     'I > 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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+14.2274P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3090
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.094
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.82
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   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'
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'

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
Ru1 Ru 0 0 0 0.04408(14) Uani 1 2 d S . P . .
Br1 Br 0.13357(3) 0.14660(5) 0.01642(3) 0.06696(17) Uani 1 1 d . . . . .
C1 C 0.0663(3) -0.0621(4) 0.1138(2) 0.0480(10) Uani 1 1 d . . . . .
C2 C -0.0476(3) 0.1595(4) 0.0362(2) 0.0473(10) Uani 1 1 d . . . . .
N2 N -0.0735(2) 0.2556(3) 0.05545(19) 0.0508(9) Uani 1 1 d . . . . .
C20 C -0.0995(3) 0.3865(4) 0.0749(2) 0.0435(9) Uani 1 1 d . . . . .
C10 C 0.1611(3) -0.1350(4) 0.2617(2) 0.0458(9) Uani 1 1 d . . . . .
N1 N 0.1053(2) -0.0969(3) 0.17926(18) 0.0490(8) Uani 1 1 d . . . . .
C21 C -0.1484(5) 0.3632(6) 0.1255(5) 0.109(3) Uani 1 1 d . . . . .
H21A H -0.1664 0.4514 0.1391 0.164 Uiso 1 1 calc R U . . .
H21B H -0.2013 0.3075 0.0954 0.164 Uiso 1 1 calc R U . . .
H21C H -0.1096 0.3155 0.1751 0.164 Uiso 1 1 calc R U . . .
C11 C 0.2549(3) -0.1277(8) 0.2779(3) 0.098(2) Uani 1 1 d . . . . .
H11A H 0.2918 -0.1538 0.334 0.147 Uiso 1 1 calc R U . . .
H11B H 0.2663 -0.1902 0.2417 0.147 Uiso 1 1 calc R U . . .
H11C H 0.2695 -0.034 0.2688 0.147 Uiso 1 1 calc R U . . .
C22 C -0.0191(4) 0.4754(6) 0.1152(4) 0.0907(19) Uani 1 1 d . . . . .
H22A H -0.0369 0.5641 0.1283 0.136 Uiso 1 1 calc R U . . .
H22B H 0.0231 0.4311 0.1648 0.136 Uiso 1 1 calc R U . . .
H22C H 0.0092 0.4891 0.0787 0.136 Uiso 1 1 calc R U . . .
C23 C -0.1628(4) 0.4503(6) -0.0050(4) 0.0913(19) Uani 1 1 d . . . . .
H23A H -0.1824 0.5399 0.005 0.137 Uiso 1 1 calc R U . . .
H23B H -0.132 0.4614 -0.0397 0.137 Uiso 1 1 calc R U . . .
H23C H -0.2145 0.3906 -0.0317 0.137 Uiso 1 1 calc R U . . .
C12 C 0.1393(5) -0.0321(9) 0.3131(3) 0.119(3) Uani 1 1 d . . . . .
H12A H 0.1752 -0.0522 0.3703 0.179 Uiso 1 1 calc R U . . .
H12B H 0.1527 0.0606 0.3012 0.179 Uiso 1 1 calc R U . . .
H12C H 0.076 -0.0385 0.3008 0.179 Uiso 1 1 calc R U . . .
C13 C 0.1338(5) -0.2738(7) 0.2762(4) 0.135(4) Uani 1 1 d . . . . .
H13A H 0.171 -0.3014 0.332 0.202 Uiso 1 1 calc R U . . .
H13B H 0.0714 -0.2718 0.267 0.202 Uiso 1 1 calc R U . . .
H13C H 0.1411 -0.3394 0.2392 0.202 Uiso 1 1 calc R U . . .



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

_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
Ru1 C2 1.989(4) . ?
Ru1 C2 1.989(4) 5 ?
Ru1 C1 1.992(4) . ?
Ru1 C1 1.992(4) 5 ?
Ru1 Br1 2.5534(6) 5 ?
Ru1 Br1 2.5534(6) . ?
C1 N1 1.146(5) . ?
C2 N2 1.152(5) . ?
N2 C20 1.444(4) . ?
C20 C21 1.492(7) . ?
C20 C22 1.499(6) . ?
C20 C23 1.525(6) . ?
C10 N1 1.444(4) . ?
C10 C11 1.462(6) . ?
C10 C13 1.490(7) . ?
C10 C12 1.527(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
C2 Ru1 C2 180.00(19) . 5 ?
C2 Ru1 C1 90.53(14) . . ?
C2 Ru1 C1 89.47(14) 5 . ?
C2 Ru1 C1 89.47(14) . 5 ?
C2 Ru1 C1 90.53(14) 5 5 ?
C1 Ru1 C1 180 . 5 ?
C2 Ru1 Br1 91.56(13) . 5 ?
C2 Ru1 Br1 88.44(13) 5 5 ?
C1 Ru1 Br1 90.85(13) . 5 ?
C1 Ru1 Br1 89.15(13) 5 5 ?
C2 Ru1 Br1 88.44(13) . . ?
C2 Ru1 Br1 91.56(13) 5 . ?
C1 Ru1 Br1 89.15(13) . . ?
C1 Ru1 Br1 90.85(13) 5 . ?
Br1 Ru1 Br1 180 5 . ?
N1 C1 Ru1 179.1(4) . . ?
N2 C2 Ru1 177.0(4) . . ?
C2 N2 C20 172.3(4) . . ?
N2 C20 C21 108.7(4) . . ?
N2 C20 C22 109.6(4) . . ?
C21 C20 C22 113.2(4) . . ?
N2 C20 C23 106.3(3) . . ?
C21 C20 C23 109.0(5) . . ?
C22 C20 C23 109.8(5) . . ?
N1 C10 C11 110.5(4) . . ?
N1 C10 C13 108.3(4) . . ?
C11 C10 C13 112.9(5) . . ?
N1 C10 C12 105.2(4) . . ?
C11 C10 C12 111.0(5) . . ?
C13 C10 C12 108.5(6) . . ?
C1 N1 C10 175.1(5) . . ?

# start Validation Reply Form
_vrf_PLAT242_shelx               
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PROBLEM: Low    ?MainMol? Ueq as Compared to Neighbors of        C10 Check 
RESPONSE: The neighbors are methyl carbon atoms with more thermal vibration.
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# end Validation Reply Form 
# END of CIF
