# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_audit_block_doi                 10.5517/cc1436yd
_database_code_depnum_ccdc_archive 'CCDC 1045783'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_date             2014-08-07T09:22:55-00:00
_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         'C31 H30 Cl2 N2 O1 Ru1'
_chemical_formula_sum            'C31 H30 Cl2 N2 O Ru'
_chemical_formula_weight         618.54

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5764(6)
_cell_length_b                   16.7449(7)
_cell_length_c                   12.2037(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.151(2)
_cell_angle_gamma                90
_cell_volume                     2758.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1917
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.55
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

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

_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.77
_shelx_estimated_absorpt_T_max   0.925

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_number            47107
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.508
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             6856
_reflns_number_gt                4817
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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)+(0.0250P)²+1.7518P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6856
_refine_ls_number_parameters     407
_refine_ls_number_restraints     36
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.076
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29971(19) -0.01753(16) 0.5602(2) 0.0181(6) Uani 1 d . .
C2 C 0.4233(2) -0.10718(16) 0.6539(2) 0.0176(6) Uani 1 d . .
C3 C 0.5003(2) -0.16141(16) 0.6841(2) 0.0207(6) Uani 1 d . .
H3 H 0.5206 -0.1849 0.626 0.025 Uiso 1 calc . .
C4 C 0.5467(2) -0.17996(17) 0.8032(3) 0.0245(7) Uani 1 d . .
H4 H 0.5994 -0.2176 0.8272 0.029 Uiso 1 calc . .
C5 C 0.5179(2) -0.14491(18) 0.8881(2) 0.0252(7) Uani 1 d . .
H5 H 0.5515 -0.1589 0.9689 0.03 Uiso 1 calc . .
C6 C 0.4411(2) -0.08989(18) 0.8578(2) 0.0239(7) Uani 1 d . .
H6 H 0.4213 -0.0658 0.9159 0.029 Uiso 1 calc . .
C7 C 0.39506(19) -0.07181(16) 0.7389(2) 0.0185(6) Uani 1 d . .
C8 C 0.3691(2) -0.09091(17) 0.4328(2) 0.0183(6) Uani 1 d . .
C9 C 0.3482(2) -0.16757(17) 0.3853(2) 0.0208(6) Uani 1 d . .
C10 C 0.3531(2) -0.17919(18) 0.2750(2) 0.0266(7) Uani 1 d . .
H10 H 0.3408 -0.231 0.2408 0.032 Uiso 1 calc . .
C11 C 0.3754(2) -0.11778(18) 0.2135(3) 0.0279(7) Uani 1 d . .
H11 H 0.3771 -0.1275 0.1376 0.033 Uiso 1 calc . .
C12 C 0.3951(2) -0.04237(18) 0.2622(2) 0.0253(6) Uani 1 d . .
H12 H 0.41 0.0001 0.2198 0.03 Uiso 1 calc . .
C13 C 0.3932(2) -0.02895(17) 0.3735(2) 0.0207(6) Uani 1 d . .
H13 H 0.4084 0.0224 0.4087 0.025 Uiso 1 calc . .
C14 C 0.3157(2) -0.23354(18) 0.4454(2) 0.0279(7) Uani 1 d . .
H14A H 0.2842 -0.2759 0.3881 0.042 Uiso 1 calc . .
H14B H 0.2681 -0.2126 0.4774 0.042 Uiso 1 calc . .
H14C H 0.3733 -0.2553 0.5099 0.042 Uiso 1 calc . .
C15 C 0.2893(5) 0.0459(4) 0.7415(6) 0.0165(15) Uani 0.599(5) d A 1
C16 C 0.2203(4) 0.0235(3) 0.7899(4) 0.0180(12) Uani 0.599(5) d A 1
C17 C 0.1853(5) 0.0823(4) 0.8458(6) 0.0201(14) Uani 0.599(5) d A 1
H17 H 0.1371 0.0693 0.878 0.024 Uiso 0.599(5) calc A 1
C18 C 0.2215(5) 0.1605(4) 0.8543(6) 0.0188(14) Uani 0.599(5) d A 1
H18 H 0.1972 0.2004 0.8916 0.023 Uiso 0.599(5) calc A 1
C19 C 0.2920(4) 0.1802(3) 0.8091(4) 0.0205(12) Uani 0.599(5) d A 1
H19 H 0.3169 0.2332 0.8163 0.025 Uiso 0.599(5) calc A 1
C20 C 0.3266(4) 0.1220(3) 0.7530(4) 0.0176(11) Uani 0.599(5) d A 1
H20 H 0.376 0.1349 0.7226 0.021 Uiso 0.599(5) calc A 1
C21 C 0.1806(4) -0.0596(4) 0.7812(5) 0.0288(14) Uani 0.599(5) d A 1
H21A H 0.2145 -0.0876 0.8561 0.043 Uiso 0.599(5) calc A 1
H21B H 0.1918 -0.0881 0.7172 0.043 Uiso 0.599(5) calc A 1
H21C H 0.1094 -0.0576 0.7644 0.043 Uiso 0.599(5) calc A 1
C15B C 0.2617(7) 0.0195(6) 0.7423(9) 0.013(2) Uani 0.401(5) d A 2
C16B C 0.2949(6) 0.0924(5) 0.7904(6) 0.0180(17) Uani 0.401(5) d A 2
C17B C 0.2342(10) 0.1322(7) 0.8393(10) 0.027(2) Uani 0.401(5) d A 2
H17B H 0.2533 0.1835 0.8736 0.033 Uiso 0.401(5) calc A 2
C18B C 0.1486(8) 0.0989(7) 0.8384(10) 0.027(2) Uani 0.401(5) d A 2
H18B H 0.1071 0.1289 0.8672 0.032 Uiso 0.401(5) calc A 2
C19B C 0.1209(5) 0.0227(5) 0.7967(6) 0.0249(18) Uani 0.401(5) d A 2
H19B H 0.0628 -0.0008 0.8005 0.03 Uiso 0.401(5) calc A 2
C20B C 0.1787(6) -0.0188(6) 0.7492(7) 0.0184(17) Uani 0.401(5) d A 2
H20B H 0.1626 -0.0721 0.7218 0.022 Uiso 0.401(5) calc A 2
C21B C 0.3894(7) 0.1266(5) 0.7936(7) 0.0252(19) Uani 0.401(5) d A 2
H21D H 0.4448 0.0948 0.8466 0.038 Uiso 0.401(5) calc A 2
H21E H 0.3957 0.1817 0.8225 0.038 Uiso 0.401(5) calc A 2
H21F H 0.3905 0.126 0.7138 0.038 Uiso 0.401(5) calc A 2
C22 C 0.1237(2) 0.07533(17) 0.4961(2) 0.0201(6) Uani 1 d . .
H22 H 0.119(2) 0.0535(16) 0.565(2) 0.020(7) Uiso 1 d . .
C23 C 0.0482(2) 0.13416(17) 0.4378(2) 0.0196(6) Uani 1 d . .
C24 C 0.04419(19) 0.16634(17) 0.3301(2) 0.0196(6) Uani 1 d . .
C25 C -0.0225(2) 0.22592(17) 0.2734(2) 0.0238(7) Uani 1 d . .
H25 H -0.0238 0.2482 0.2012 0.029 Uiso 1 calc . .
C26 C -0.0875(2) 0.25239(17) 0.3245(2) 0.0259(7) Uani 1 d . .
H26 H -0.133 0.2939 0.2872 0.031 Uiso 1 calc . .
C27 C -0.0876(2) 0.21974(18) 0.4281(2) 0.0250(7) Uani 1 d . .
H27 H -0.1342 0.2375 0.46 0.03 Uiso 1 calc . .
C28 C -0.0198(2) 0.16112(17) 0.4855(2) 0.0216(6) Uani 1 d . .
H28 H -0.0194 0.1391 0.5574 0.026 Uiso 1 calc . .
C29 C 0.1076(2) 0.1494(2) 0.1703(2) 0.0259(7) Uani 1 d . .
H29 H 0.1002 0.2081 0.1542 0.031 Uiso 1 calc . .
C30 C 0.0207(2) 0.10538(19) 0.0820(2) 0.0304(7) Uani 1 d . .
H30A H 0.0278 0.048 0.0992 0.046 Uiso 1 calc . .
H30B H 0.0188 0.1148 0.0019 0.046 Uiso 1 calc . .
H30C H -0.0409 0.1247 0.0875 0.046 Uiso 1 calc . .
C31 C 0.2048(2) 0.1210(3) 0.1677(3) 0.0465(10) Uani 1 d . .
H31A H 0.2595 0.1465 0.2319 0.07 Uiso 1 calc . .
H31B H 0.2086 0.135 0.0916 0.07 Uiso 1 calc . .
H31C H 0.2097 0.0629 0.1781 0.07 Uiso 1 calc . .
Cl1 Cl 0.12856(5) -0.05953(5) 0.31667(6) 0.02827(17) Uani 1 d . .
Cl2 Cl 0.32747(5) 0.15384(4) 0.48575(6) 0.02451(16) Uani 1 d . .
N1 N 0.36269(16) -0.07381(13) 0.54566(18) 0.0156(5) Uani 1 d . .
N2 N 0.32038(17) -0.01691(14) 0.68011(18) 0.0202(5) Uani 1 d . .
O1 O 0.11286(14) 0.13312(12) 0.29147(15) 0.0221(4) Uani 1 d . .
Ru1 Ru 0.21295(2) 0.04887(2) 0.43088(2) 0.01834(7) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   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
C1 N1 1.373(3) . ?
C1 N2 1.378(3) . ?
C1 Ru1 1.955(3) . ?
C2 C3 1.382(4) . ?
C2 C7 1.385(4) . ?
C2 N1 1.399(3) . ?
C3 C4 1.388(4) . ?
C3 H3 0.95 . ?
C4 C5 1.386(4) . ?
C4 H4 0.95 . ?
C5 C6 1.387(4) . ?
C5 H5 0.95 . ?
C6 C7 1.384(4) . ?
C6 H6 0.95 . ?
C7 N2 1.399(3) . ?
C8 C13 1.385(4) . ?
C8 C9 1.394(4) . ?
C8 N1 1.443(3) . ?
C9 C10 1.387(4) . ?
C9 C14 1.499(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.95 . ?
C11 C12 1.379(4) . ?
C11 H11 0.95 . ?
C12 C13 1.387(4) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.371(8) . ?
C15 C16 1.396(8) . ?
C15 N2 1.459(8) . ?
C16 C17 1.399(8) . ?
C16 C21 1.496(7) . ?
C17 C18 1.400(11) . ?
C17 H17 0.95 . ?
C18 C19 1.376(9) . ?
C18 H18 0.95 . ?
C19 C20 1.391(7) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C15B C16B 1.362(12) . ?
C15B C20B 1.399(12) . ?
C15B N2 1.473(11) . ?
C16B C17B 1.407(13) . ?
C16B C21B 1.480(11) . ?
C17B C18B 1.364(19) . ?
C17B H17B 0.95 . ?
C18B C19B 1.375(14) . ?
C18B H18B 0.95 . ?
C19B C20B 1.378(11) . ?
C19B H19B 0.95 . ?
C20B H20B 0.95 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22 C23 1.449(4) . ?
C22 Ru1 1.817(3) . ?
C22 H22 0.95(3) . ?
C23 C28 1.400(4) . ?
C23 C24 1.402(4) . ?
C24 O1 1.374(3) . ?
C24 C25 1.383(4) . ?
C25 C26 1.388(4) . ?
C25 H25 0.95 . ?
C26 C27 1.378(4) . ?
C26 H26 0.95 . ?
C27 C28 1.381(4) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 O1 1.477(3) . ?
C29 C31 1.507(4) . ?
C29 C30 1.511(4) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
Cl1 Ru1 2.3362(7) . ?
Cl2 Ru1 2.3413(8) . ?
O1 Ru1 2.2675(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 104.7(2) . . ?
N1 C1 Ru1 123.14(18) . . ?
N2 C1 Ru1 132.0(2) . . ?
C3 C2 C7 121.5(2) . . ?
C3 C2 N1 132.4(2) . . ?
C7 C2 N1 106.0(2) . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 116.6(3) . . ?
C7 C6 H6 121.7 . . ?
C5 C6 H6 121.7 . . ?
C6 C7 C2 121.9(3) . . ?
C6 C7 N2 131.2(3) . . ?
C2 C7 N2 106.9(2) . . ?
C13 C8 C9 122.0(2) . . ?
C13 C8 N1 118.1(2) . . ?
C9 C8 N1 119.8(2) . . ?
C10 C9 C8 116.7(3) . . ?
C10 C9 C14 120.9(3) . . ?
C8 C9 C14 122.3(2) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 119 . . ?
C9 C10 H10 119 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 119.6(3) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.8(7) . . ?
C20 C15 N2 122.3(5) . . ?
C16 C15 N2 115.9(5) . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 C21 122.7(5) . . ?
C17 C16 C21 119.2(6) . . ?
C18 C17 C16 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 119.9(6) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16B C15B C20B 124.0(10) . . ?
C16B C15B N2 114.3(8) . . ?
C20B C15B N2 121.6(8) . . ?
C15B C16B C17B 115.4(9) . . ?
C15B C16B C21B 122.3(8) . . ?
C17B C16B C21B 122.2(9) . . ?
C18B C17B C16B 121.5(11) . . ?
C18B C17B H17B 119.3 . . ?
C16B C17B H17B 119.3 . . ?
C17B C18B C19B 121.5(10) . . ?
C17B C18B H18B 119.2 . . ?
C19B C18B H18B 119.2 . . ?
C18B C19B C20B 118.9(8) . . ?
C18B C19B H19B 120.6 . . ?
C20B C19B H19B 120.6 . . ?
C19B C20B C15B 118.3(9) . . ?
C19B C20B H20B 120.9 . . ?
C15B C20B H20B 120.9 . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 Ru1 119.2(2) . . ?
C23 C22 H22 113.8(17) . . ?
Ru1 C22 H22 127.0(17) . . ?
C28 C23 C24 118.7(2) . . ?
C28 C23 C22 122.8(2) . . ?
C24 C23 C22 118.5(2) . . ?
O1 C24 C25 125.9(2) . . ?
O1 C24 C23 112.8(2) . . ?
C25 C24 C23 121.3(3) . . ?
C24 C25 C26 118.4(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 121.5(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120 . . ?
C28 C27 H27 120 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120 . . ?
C23 C28 H28 120 . . ?
O1 C29 C31 105.6(2) . . ?
O1 C29 C30 109.7(2) . . ?
C31 C29 C30 111.9(3) . . ?
O1 C29 H29 109.9 . . ?
C31 C29 H29 109.9 . . ?
C30 C29 H29 109.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C2 111.5(2) . . ?
C1 N1 C8 123.1(2) . . ?
C2 N1 C8 125.2(2) . . ?
C1 N2 C7 110.9(2) . . ?
C1 N2 C15 124.4(3) . . ?
C7 N2 C15 122.9(3) . . ?
C1 N2 C15B 127.8(4) . . ?
C7 N2 C15B 119.9(4) . . ?
C24 O1 C29 119.9(2) . . ?
C24 O1 Ru1 109.89(14) . . ?
C29 O1 Ru1 129.95(16) . . ?
C22 Ru1 C1 97.88(11) . . ?
C22 Ru1 O1 79.20(10) . . ?
C1 Ru1 O1 175.57(9) . . ?
C22 Ru1 Cl1 98.51(9) . . ?
C1 Ru1 Cl1 94.28(8) . . ?
O1 Ru1 Cl1 89.47(5) . . ?
C22 Ru1 Cl2 104.04(9) . . ?
C1 Ru1 Cl2 91.24(8) . . ?
O1 Ru1 Cl2 86.28(5) . . ?
Cl1 Ru1 Cl2 155.81(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 1.3(4) . . . . ?
N1 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C2 0.5(4) . . . . ?
C5 C6 C7 N2 -176.1(3) . . . . ?
C3 C2 C7 C6 -1.2(4) . . . . ?
N1 C2 C7 C6 -178.8(3) . . . . ?
C3 C2 C7 N2 176.2(2) . . . . ?
N1 C2 C7 N2 -1.5(3) . . . . ?
C13 C8 C9 C10 0.3(4) . . . . ?
N1 C8 C9 C10 178.3(2) . . . . ?
C13 C8 C9 C14 -176.0(3) . . . . ?
N1 C8 C9 C14 2.1(4) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C14 C9 C10 C11 174.9(3) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
N1 C8 C13 C12 -176.8(2) . . . . ?
C11 C12 C13 C8 -1.6(4) . . . . ?
C20 C15 C16 C17 3.5(9) . . . . ?
N2 C15 C16 C17 -177.6(5) . . . . ?
C20 C15 C16 C21 -178.4(5) . . . . ?
N2 C15 C16 C21 0.5(8) . . . . ?
C15 C16 C17 C18 -1.5(9) . . . . ?
C21 C16 C17 C18 -179.8(6) . . . . ?
C16 C17 C18 C19 -0.6(10) . . . . ?
C17 C18 C19 C20 0.9(9) . . . . ?
C16 C15 C20 C19 -3.2(8) . . . . ?
N2 C15 C20 C19 178.0(4) . . . . ?
C18 C19 C20 C15 1.0(8) . . . . ?
C20B C15B C16B C17B -6.0(13) . . . . ?
N2 C15B C16B C17B 173.5(7) . . . . ?
C20B C15B C16B C21B 172.6(8) . . . . ?
N2 C15B C16B C21B -7.9(11) . . . . ?
C15B C16B C17B C18B 0.4(15) . . . . ?
C21B C16B C17B C18B -178.2(9) . . . . ?
C16B C17B C18B C19B 4.3(17) . . . . ?
C17B C18B C19B C20B -3.4(15) . . . . ?
C18B C19B C20B C15B -1.9(11) . . . . ?
C16B C15B C20B C19B 6.9(12) . . . . ?
N2 C15B C20B C19B -172.6(6) . . . . ?
Ru1 C22 C23 C28 -176.4(2) . . . . ?
Ru1 C22 C23 C24 2.6(4) . . . . ?
C28 C23 C24 O1 -178.2(2) . . . . ?
C22 C23 C24 O1 2.9(4) . . . . ?
C28 C23 C24 C25 2.6(4) . . . . ?
C22 C23 C24 C25 -176.3(3) . . . . ?
O1 C24 C25 C26 179.6(3) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C25 C26 C27 C28 2.1(4) . . . . ?
C26 C27 C28 C23 -0.7(4) . . . . ?
C24 C23 C28 C27 -1.6(4) . . . . ?
C22 C23 C28 C27 177.3(3) . . . . ?
N2 C1 N1 C2 -1.1(3) . . . . ?
Ru1 C1 N1 C2 174.06(18) . . . . ?
N2 C1 N1 C8 -176.8(2) . . . . ?
Ru1 C1 N1 C8 -1.7(4) . . . . ?
C3 C2 N1 C1 -175.7(3) . . . . ?
C7 C2 N1 C1 1.6(3) . . . . ?
C3 C2 N1 C8 0.0(5) . . . . ?
C7 C2 N1 C8 177.3(2) . . . . ?
C13 C8 N1 C1 58.2(4) . . . . ?
C9 C8 N1 C1 -119.9(3) . . . . ?
C13 C8 N1 C2 -117.0(3) . . . . ?
C9 C8 N1 C2 64.9(4) . . . . ?
N1 C1 N2 C7 0.1(3) . . . . ?
Ru1 C1 N2 C7 -174.4(2) . . . . ?
N1 C1 N2 C15 164.8(4) . . . . ?
Ru1 C1 N2 C15 -9.8(5) . . . . ?
N1 C1 N2 C15B -166.2(5) . . . . ?
Ru1 C1 N2 C15B 19.3(7) . . . . ?
C6 C7 N2 C1 177.9(3) . . . . ?
C2 C7 N2 C1 0.9(3) . . . . ?
C6 C7 N2 C15 13.0(5) . . . . ?
C2 C7 N2 C15 -164.0(4) . . . . ?
C6 C7 N2 C15B -14.6(6) . . . . ?
C2 C7 N2 C15B 168.4(5) . . . . ?
C20 C15 N2 C1 -67.5(7) . . . . ?
C16 C15 N2 C1 113.6(5) . . . . ?
C20 C15 N2 C7 95.3(6) . . . . ?
C16 C15 N2 C7 -83.6(5) . . . . ?
C16B C15B N2 C1 -98.9(7) . . . . ?
C20B C15B N2 C1 80.6(9) . . . . ?
C16B C15B N2 C7 95.9(7) . . . . ?
C20B C15B N2 C7 -84.5(8) . . . . ?
C25 C24 O1 C29 -11.6(4) . . . . ?
C23 C24 O1 C29 169.2(2) . . . . ?
C25 C24 O1 Ru1 173.5(2) . . . . ?
C23 C24 O1 Ru1 -5.7(3) . . . . ?
C31 C29 O1 C24 167.0(3) . . . . ?
C30 C29 O1 C24 -72.2(3) . . . . ?
C31 C29 O1 Ru1 -19.2(3) . . . . ?
C30 C29 O1 Ru1 101.5(2) . . . . ?
C23 C22 Ru1 C1 172.3(2) . . . . ?
C23 C22 Ru1 O1 -4.3(2) . . . . ?
C23 C22 Ru1 Cl1 -92.1(2) . . . . ?
C23 C22 Ru1 Cl2 79.1(2) . . . . ?


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_audit_block_doi                 10.5517/cc1436zf
_database_code_depnum_ccdc_archive 'CCDC 1045784'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_date             2014-08-08T11:19:12-00:00
_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         'C31 H30 Cl2 N2 O1 Ru1'
_chemical_formula_sum            'C31 H30 Cl2 N2 O Ru'
_chemical_formula_weight         618.54
_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                   8.4640(4)
_cell_length_b                   32.1234(14)
_cell_length_c                   10.6949(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.894(3)
_cell_angle_gamma                90
_cell_volume                     2751.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1967
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      21.8
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

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

_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.8990
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.969

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_number            38665
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.268
_diffrn_reflns_theta_max         26.531
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_number_total             5677
_reflns_number_gt                4194
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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)+17.7156P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5677
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_restrained_S_all      1.325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.137

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1377(8) 0.1130(2) 0.1940(7) 0.0168(16) Uani 1 d . .
C2 C 0.1978(8) 0.0790(2) 0.0275(7) 0.0181(16) Uani 1 d . .
C3 C 0.2639(9) 0.0545(3) -0.0506(7) 0.0241(18) Uani 1 d . .
H3 H 0.359 0.0374 -0.0126 0.029 Uiso 1 calc . .
C4 C 0.1862(9) 0.0561(3) -0.1849(7) 0.0286(19) Uani 1 d . .
H4 H 0.2285 0.0395 -0.2405 0.034 Uiso 1 calc . .
C5 C 0.0473(9) 0.0811(3) -0.2419(7) 0.0269(19) Uani 1 d . .
H5 H -0.0015 0.0817 -0.3354 0.032 Uiso 1 calc . .
C6 C -0.0214(10) 0.1053(3) -0.1652(7) 0.0270(19) Uani 1 d . .
H6 H -0.1163 0.1224 -0.2035 0.032 Uiso 1 calc . .
C7 C 0.0556(9) 0.1031(2) -0.0300(7) 0.0220(17) Uani 1 d . .
C8 C 0.3938(9) 0.0682(3) 0.2569(7) 0.0224(17) Uani 1 d . .
C9 C 0.4038(9) 0.0256(2) 0.2820(7) 0.0232(17) Uani 1 d . .
C10 C 0.5547(9) 0.0108(3) 0.3664(8) 0.0275(19) Uani 1 d . .
H10 H 0.566 -0.0181 0.3858 0.033 Uiso 1 calc . .
C11 C 0.6888(10) 0.0367(3) 0.4230(7) 0.0281(19) Uani 1 d . .
H11 H 0.7913 0.0254 0.4783 0.034 Uiso 1 calc . .
C12 C 0.6746(9) 0.0787(3) 0.3998(8) 0.0262(18) Uani 1 d . .
H12 H 0.7657 0.0967 0.4413 0.031 Uiso 1 calc . .
C13 C 0.5262(9) 0.0949(2) 0.3153(7) 0.0218(17) Uani 1 d . .
H13 H 0.5154 0.1239 0.2976 0.026 Uiso 1 calc . .
C14 C 0.2562(10) -0.0032(3) 0.2247(8) 0.031(2) Uani 1 d . .
H14A H 0.1604 0.007 0.2482 0.047 Uiso 1 calc . .
H14B H 0.2854 -0.0313 0.2604 0.047 Uiso 1 calc . .
H14C H 0.2272 -0.0039 0.1282 0.047 Uiso 1 calc . .
C15 C -0.1264(9) 0.1470(2) 0.0590(7) 0.0206(17) Uani 1 d . .
C16 C -0.2681(9) 0.1249(2) 0.0599(7) 0.0231(17) Uani 1 d . .
H16 H -0.268 0.0955 0.0675 0.028 Uiso 0.214(12) calc A 2
C21 C -0.2608(12) 0.0793(3) 0.0766(10) 0.028(3) Uani 0.786(12) d A 1
H21A H -0.2228 0.0666 0.008 0.042 Uiso 0.786(12) calc A 1
H21B H -0.3721 0.0687 0.0691 0.042 Uiso 0.786(12) calc A 1
H21C H -0.1826 0.0723 0.1639 0.042 Uiso 0.786(12) calc A 1
C17 C -0.4110(10) 0.1489(3) 0.0489(7) 0.031(2) Uani 1 d . .
H17 H -0.5109 0.1352 0.0476 0.037 Uiso 1 calc . .
C18 C -0.4109(11) 0.1914(3) 0.0402(8) 0.036(2) Uani 1 d . .
H18 H -0.5082 0.2068 0.0367 0.043 Uiso 1 calc . .
C19 C -0.2682(12) 0.2121(3) 0.0363(8) 0.038(2) Uani 1 d . .
H19 H -0.2692 0.2416 0.0272 0.046 Uiso 1 calc . .
C20 C -0.1248(11) 0.1899(3) 0.0456(8) 0.031(2) Uani 1 d . .
H20 H -0.0269 0.2037 0.0428 0.037 Uiso 0.786(12) calc A 1
C21B C 0.016(4) 0.2094(12) 0.044(4) 0.028(3) Uani 0.214(12) d A 2
H21D H 0.0862 0.2151 0.1354 0.042 Uiso 0.214(12) calc A 2
H21E H -0.0136 0.2357 -0.0041 0.042 Uiso 0.214(12) calc A 2
H21F H 0.0766 0.1916 0.0012 0.042 Uiso 0.214(12) calc A 2
C22 C -0.0171(9) 0.1569(2) 0.3652(7) 0.0225(17) Uani 1 d . .
H22 H -0.1082 0.156 0.285 0.027 Uiso 1 calc . .
C23 C -0.0325(9) 0.1784(2) 0.4798(8) 0.0233(17) Uani 1 d . .
C24 C 0.1008(9) 0.1770(2) 0.5969(7) 0.0215(17) Uani 1 d . .
C25 C 0.0996(11) 0.1979(3) 0.7114(8) 0.033(2) Uani 1 d . .
H25 H 0.1928 0.1969 0.7902 0.04 Uiso 1 calc . .
C26 C -0.0426(12) 0.2199(3) 0.7050(9) 0.037(2) Uani 1 d . .
H26 H -0.0473 0.2341 0.7816 0.044 Uiso 1 calc . .
C27 C -0.1795(12) 0.2220(3) 0.5900(9) 0.039(2) Uani 1 d . .
H27 H -0.2754 0.2375 0.5887 0.047 Uiso 1 calc . .
C28 C -0.1755(10) 0.2012(3) 0.4772(9) 0.033(2) Uani 1 d . .
H28 H -0.269 0.2024 0.3987 0.04 Uiso 1 calc . .
C29 C 0.3883(9) 0.1514(3) 0.6987(7) 0.0277(19) Uani 1 d . .
H29 H 0.3629 0.148 0.7832 0.033 Uiso 1 calc . .
C30 C 0.4853(11) 0.1913(3) 0.7037(8) 0.046(3) Uani 1 d . .
H30A H 0.4944 0.197 0.6162 0.069 Uiso 1 calc . .
H30B H 0.5973 0.1884 0.7683 0.069 Uiso 1 calc . .
H30C H 0.427 0.2144 0.7297 0.069 Uiso 1 calc . .
C31 C 0.4822(10) 0.1133(3) 0.6756(8) 0.037(2) Uani 1 d . .
H31A H 0.4089 0.0889 0.6606 0.055 Uiso 1 calc . .
H31B H 0.5807 0.1086 0.7533 0.055 Uiso 1 calc . .
H31C H 0.5174 0.118 0.598 0.055 Uiso 1 calc . .
Cl1 Cl 0.3305(2) 0.18898(6) 0.34089(18) 0.0248(4) Uani 1 d . .
Cl2 Cl 0.1276(2) 0.06487(6) 0.44222(18) 0.0225(4) Uani 1 d . .
N1 N 0.2444(7) 0.08557(18) 0.1645(5) 0.0164(13) Uani 1 d . .
N2 N 0.0244(7) 0.12342(19) 0.0758(5) 0.0197(14) Uani 1 d . .
O1 O 0.2319(6) 0.15320(16) 0.5876(4) 0.0217(12) Uani 1 d . .
Ru1 Ru 0.17982(7) 0.13145(2) 0.37722(6) 0.01825(16) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   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
C1 N2 1.359(9) . ?
C1 N1 1.370(9) . ?
C1 Ru1 1.966(7) . ?
C2 C3 1.390(10) . ?
C2 C7 1.396(10) . ?
C2 N1 1.404(8) . ?
C3 C4 1.373(10) . ?
C3 H3 0.95 . ?
C4 C5 1.393(11) . ?
C4 H4 0.95 . ?
C5 C6 1.386(11) . ?
C5 H5 0.95 . ?
C6 C7 1.381(10) . ?
C6 H6 0.95 . ?
C7 N2 1.404(9) . ?
C8 C13 1.388(10) . ?
C8 C9 1.391(10) . ?
C8 N1 1.442(9) . ?
C9 C10 1.388(10) . ?
C9 C14 1.516(10) . ?
C10 C11 1.380(11) . ?
C10 H10 0.95 . ?
C11 C12 1.370(11) . ?
C11 H11 0.95 . ?
C12 C13 1.389(10) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.384(11) . ?
C15 C16 1.396(10) . ?
C15 N2 1.445(9) . ?
C16 C17 1.407(10) . ?
C16 C21 1.476(12) . ?
C16 H16 0.95 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C17 C18 1.369(12) . ?
C17 H17 0.95 . ?
C18 C19 1.391(12) . ?
C18 H18 0.95 . ?
C19 C20 1.385(12) . ?
C19 H19 0.95 . ?
C20 C21B 1.35(3) . ?
C20 H20 0.95 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22 C23 1.450(10) . ?
C22 Ru1 1.823(7) . ?
C22 H22 0.95 . ?
C23 C24 1.389(10) . ?
C23 C28 1.407(10) . ?
C24 O1 1.377(9) . ?
C24 C25 1.400(10) . ?
C25 C26 1.378(12) . ?
C25 H25 0.95 . ?
C26 C27 1.392(13) . ?
C26 H26 0.95 . ?
C27 C28 1.388(11) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 O1 1.466(8) . ?
C29 C30 1.513(11) . ?
C29 C31 1.522(11) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
Cl1 Ru1 2.3481(19) . ?
Cl2 Ru1 2.335(2) . ?
O1 Ru1 2.259(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 105.2(6) . . ?
N2 C1 Ru1 134.3(5) . . ?
N1 C1 Ru1 120.2(5) . . ?
C3 C2 C7 120.4(7) . . ?
C3 C2 N1 132.9(7) . . ?
C7 C2 N1 106.7(6) . . ?
C4 C3 C2 117.3(7) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 122.0(7) . . ?
C3 C4 H4 119 . . ?
C5 C4 H4 119 . . ?
C6 C5 C4 121.4(7) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C7 C6 C5 116.4(8) . . ?
C7 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
C6 C7 C2 122.5(7) . . ?
C6 C7 N2 132.2(7) . . ?
C2 C7 N2 105.3(6) . . ?
C13 C8 C9 122.0(7) . . ?
C13 C8 N1 118.1(7) . . ?
C9 C8 N1 119.9(7) . . ?
C10 C9 C8 116.7(7) . . ?
C10 C9 C14 121.2(7) . . ?
C8 C9 C14 122.1(7) . . ?
C11 C10 C9 122.0(8) . . ?
C11 C10 H10 119 . . ?
C9 C10 H10 119 . . ?
C12 C11 C10 120.3(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.6(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 119.4(7) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 122.9(7) . . ?
C20 C15 N2 119.8(7) . . ?
C16 C15 N2 117.3(7) . . ?
C15 C16 C17 116.0(7) . . ?
C15 C16 C21 120.2(7) . . ?
C17 C16 C21 123.7(8) . . ?
C15 C16 H16 122 . . ?
C17 C16 H16 122 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C17 C16 122.2(8) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.9(8) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C20 C19 C18 120.0(9) . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C21B C20 C15 120.1(19) . . ?
C21B C20 C19 120.9(19) . . ?
C15 C20 C19 118.9(8) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 Ru1 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
Ru1 C22 H22 120.5 . . ?
C24 C23 C28 118.5(7) . . ?
C24 C23 C22 118.5(7) . . ?
C28 C23 C22 123.0(7) . . ?
O1 C24 C23 113.1(6) . . ?
O1 C24 C25 124.3(7) . . ?
C23 C24 C25 122.6(7) . . ?
C26 C25 C24 117.2(8) . . ?
C26 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
C25 C26 C27 122.1(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 119.9(8) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 119.7(8) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
O1 C29 C30 109.4(7) . . ?
O1 C29 C31 106.3(6) . . ?
C30 C29 C31 112.4(7) . . ?
O1 C29 H29 109.5 . . ?
C30 C29 H29 109.5 . . ?
C31 C29 H29 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C2 110.8(6) . . ?
C1 N1 C8 126.0(6) . . ?
C2 N1 C8 123.0(6) . . ?
C1 N2 C7 112.1(6) . . ?
C1 N2 C15 125.0(6) . . ?
C7 N2 C15 122.2(6) . . ?
C24 O1 C29 120.0(6) . . ?
C24 O1 Ru1 110.0(4) . . ?
C29 O1 Ru1 129.0(4) . . ?
C22 Ru1 C1 101.4(3) . . ?
C22 Ru1 O1 79.1(3) . . ?
C1 Ru1 O1 179.1(2) . . ?
C22 Ru1 Cl2 100.0(2) . . ?
C1 Ru1 Cl2 91.7(2) . . ?
O1 Ru1 Cl2 88.93(14) . . ?
C22 Ru1 Cl1 99.7(2) . . ?
C1 Ru1 Cl1 90.3(2) . . ?
O1 Ru1 Cl1 88.86(14) . . ?
Cl2 Ru1 Cl1 159.31(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 1.6(11) . . . . ?
N1 C2 C3 C4 -179.0(8) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C3 C4 C5 C6 -1.2(13) . . . . ?
C4 C5 C6 C7 0.1(11) . . . . ?
C5 C6 C7 C2 1.8(11) . . . . ?
C5 C6 C7 N2 178.2(8) . . . . ?
C3 C2 C7 C6 -2.7(12) . . . . ?
N1 C2 C7 C6 177.8(7) . . . . ?
C3 C2 C7 N2 -180.0(6) . . . . ?
N1 C2 C7 N2 0.5(8) . . . . ?
C13 C8 C9 C10 -1.4(10) . . . . ?
N1 C8 C9 C10 176.5(6) . . . . ?
C13 C8 C9 C14 176.4(7) . . . . ?
N1 C8 C9 C14 -5.7(10) . . . . ?
C8 C9 C10 C11 0.0(11) . . . . ?
C14 C9 C10 C11 -177.9(7) . . . . ?
C9 C10 C11 C12 1.9(12) . . . . ?
C10 C11 C12 C13 -2.2(11) . . . . ?
C9 C8 C13 C12 1.0(11) . . . . ?
N1 C8 C13 C12 -176.9(6) . . . . ?
C11 C12 C13 C8 0.8(11) . . . . ?
C20 C15 C16 C17 -1.2(11) . . . . ?
N2 C15 C16 C17 177.4(6) . . . . ?
C20 C15 C16 C21 -179.1(8) . . . . ?
N2 C15 C16 C21 -0.4(10) . . . . ?
C15 C16 C17 C18 -1.1(11) . . . . ?
C21 C16 C17 C18 176.7(8) . . . . ?
C16 C17 C18 C19 2.7(12) . . . . ?
C17 C18 C19 C20 -2.1(12) . . . . ?
C16 C15 C20 C21B -179.5(19) . . . . ?
N2 C15 C20 C21B 2(2) . . . . ?
C16 C15 C20 C19 1.8(12) . . . . ?
N2 C15 C20 C19 -176.8(7) . . . . ?
C18 C19 C20 C21B -178.8(19) . . . . ?
C18 C19 C20 C15 -0.1(12) . . . . ?
Ru1 C22 C23 C24 -3.4(10) . . . . ?
Ru1 C22 C23 C28 175.7(6) . . . . ?
C28 C23 C24 O1 179.0(6) . . . . ?
C22 C23 C24 O1 -1.9(10) . . . . ?
C28 C23 C24 C25 -1.3(11) . . . . ?
C22 C23 C24 C25 177.9(7) . . . . ?
O1 C24 C25 C26 -179.1(7) . . . . ?
C23 C24 C25 C26 1.2(11) . . . . ?
C24 C25 C26 C27 -0.7(12) . . . . ?
C25 C26 C27 C28 0.3(13) . . . . ?
C26 C27 C28 C23 -0.4(12) . . . . ?
C24 C23 C28 C27 0.9(12) . . . . ?
C22 C23 C28 C27 -178.3(7) . . . . ?
N2 C1 N1 C2 0.2(8) . . . . ?
Ru1 C1 N1 C2 -175.8(5) . . . . ?
N2 C1 N1 C8 174.8(6) . . . . ?
Ru1 C1 N1 C8 -1.1(9) . . . . ?
C3 C2 N1 C1 -179.9(8) . . . . ?
C7 C2 N1 C1 -0.4(8) . . . . ?
C3 C2 N1 C8 5.3(12) . . . . ?
C7 C2 N1 C8 -175.2(6) . . . . ?
C13 C8 N1 C1 -66.8(9) . . . . ?
C9 C8 N1 C1 115.2(8) . . . . ?
C13 C8 N1 C2 107.2(8) . . . . ?
C9 C8 N1 C2 -70.8(9) . . . . ?
N1 C1 N2 C7 0.1(8) . . . . ?
Ru1 C1 N2 C7 175.2(6) . . . . ?
N1 C1 N2 C15 170.7(6) . . . . ?
Ru1 C1 N2 C15 -14.2(11) . . . . ?
C6 C7 N2 C1 -177.3(8) . . . . ?
C2 C7 N2 C1 -0.4(8) . . . . ?
C6 C7 N2 C15 11.9(12) . . . . ?
C2 C7 N2 C15 -171.2(6) . . . . ?
C20 C15 N2 C1 92.3(9) . . . . ?
C16 C15 N2 C1 -86.4(9) . . . . ?
C20 C15 N2 C7 -98.1(9) . . . . ?
C16 C15 N2 C7 83.2(9) . . . . ?
C23 C24 O1 C29 174.5(6) . . . . ?
C25 C24 O1 C29 -5.2(11) . . . . ?
C23 C24 O1 Ru1 5.1(7) . . . . ?
C25 C24 O1 Ru1 -174.7(6) . . . . ?
C30 C29 O1 C24 -76.0(8) . . . . ?
C31 C29 O1 C24 162.4(6) . . . . ?
C30 C29 O1 Ru1 91.2(8) . . . . ?
C31 C29 O1 Ru1 -30.3(9) . . . . ?
C23 C22 Ru1 C1 -174.6(6) . . . . ?
C23 C22 Ru1 O1 4.6(5) . . . . ?
C23 C22 Ru1 Cl2 91.6(6) . . . . ?
C23 C22 Ru1 Cl1 -82.3(6) . . . . ?


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_audit_block_doi                 10.5517/cc14370h
_database_code_depnum_ccdc_archive 'CCDC 1045785'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_date             2014-08-06T12:32:20-00:00
_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         '2(C42 H36 N4), 5(C7 H8)'
_chemical_formula_sum            'C119 H112 N8'
_chemical_formula_weight         1654.17
_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                   11.6641(8)
_cell_length_b                   31.857(3)
_cell_length_c                   13.0216(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.406(3)
_cell_angle_gamma                90
_cell_volume                     4534.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3706
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.02
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1764

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

_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.996

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1291
_diffrn_reflns_number            66779
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.278
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             8289
_reflns_number_gt                4472
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 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)+(0.0969P)²+0.3891P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8289
_refine_ls_number_parameters     611
_refine_ls_number_restraints     36
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   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'
V V 0.3005 0.5294 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1787(2) 0.18521(9) 0.1510(2) 0.0103(7) Uani 1 d . .
N1 N 0.1485(2) 0.21990(7) 0.20648(18) 0.0111(6) Uani 1 d . .
C2 C 0.1210(2) 0.20331(9) 0.2954(2) 0.0118(7) Uani 1 d . .
C3 C 0.0785(2) 0.22383(10) 0.3688(2) 0.0152(7) Uani 1 d . .
H3 H 0.06 0.253 0.3617 0.018 Uiso 1 calc . .
C4 C 0.0639(3) 0.20016(10) 0.4538(2) 0.0178(7) Uani 1 d . .
H4 H 0.034 0.2133 0.505 0.021 Uiso 1 calc . .
C5 C 0.0925(3) 0.15786(10) 0.4641(2) 0.0194(7) Uani 1 d . .
H5 H 0.0844 0.1426 0.5239 0.023 Uiso 1 calc . .
C6 C 0.1330(3) 0.13718(10) 0.3887(2) 0.0174(7) Uani 1 d . .
H6 H 0.1527 0.1081 0.396 0.021 Uiso 1 calc . .
C7 C 0.1434(2) 0.16066(9) 0.3027(2) 0.0123(7) Uani 1 d . .
N2 N 0.1777(2) 0.14833(7) 0.21293(18) 0.0127(6) Uani 1 d . .
C8 C 0.0832(2) 0.25645(9) 0.1518(2) 0.0133(7) Uani 1 d . .
C9 C 0.1172(3) 0.29551(9) 0.2002(2) 0.0165(7) Uani 1 d . .
C10 C 0.0468(3) 0.33028(10) 0.1469(3) 0.0216(8) Uani 1 d . .
H10 H 0.0675 0.3574 0.1779 0.026 Uiso 1 calc . .
C11 C -0.0516(3) 0.32581(11) 0.0504(3) 0.0246(8) Uani 1 d . .
H11 H -0.0978 0.3497 0.0162 0.03 Uiso 1 calc . .
C12 C -0.0826(3) 0.28693(10) 0.0040(3) 0.0216(8) Uani 1 d . .
H12 H -0.1496 0.2839 -0.0628 0.026 Uiso 1 calc . .
C13 C -0.0162(3) 0.25215(10) 0.0545(2) 0.0184(7) Uani 1 d . .
H13 H -0.0383 0.2251 0.0228 0.022 Uiso 1 calc . .
C14 C 0.2239(3) 0.30229(10) 0.3040(2) 0.0241(8) Uani 1 d . .
H14A H 0.194 0.3084 0.364 0.036 Uiso 1 calc . .
H14B H 0.2728 0.326 0.2944 0.036 Uiso 1 calc . .
H14C H 0.2745 0.2769 0.3213 0.036 Uiso 1 calc . .
C15 C 0.2699(3) 0.11620(9) 0.2310(2) 0.0128(7) Uani 1 d . .
C16 C 0.2373(3) 0.07437(9) 0.2352(2) 0.0150(7) Uani 1 d . .
C17 C 0.3307(3) 0.04449(10) 0.2590(2) 0.0204(8) Uani 1 d . .
H17 H 0.3111 0.0158 0.2634 0.025 Uiso 1 calc . .
C18 C 0.4502(3) 0.05534(10) 0.2765(2) 0.0225(8) Uani 1 d . .
H18 H 0.5116 0.0343 0.2928 0.027 Uiso 1 calc . .
C19 C 0.4806(3) 0.09708(10) 0.2702(2) 0.0197(8) Uani 1 d . .
H19 H 0.5627 0.1047 0.281 0.024 Uiso 1 calc . .
C20 C 0.3909(3) 0.12759(10) 0.2481(2) 0.0160(7) Uani 1 d . .
H20 H 0.4115 0.1563 0.2445 0.019 Uiso 1 calc . .
C21 C 0.1075(3) 0.06075(10) 0.2113(2) 0.0204(8) Uani 1 d . .
H21A H 0.0932 0.0564 0.2804 0.031 Uiso 1 calc . .
H21B H 0.0925 0.0345 0.1696 0.031 Uiso 1 calc . .
H21C H 0.0519 0.0825 0.1684 0.031 Uiso 1 calc . .
C1B C 0.2018(2) 0.18558(9) 0.0566(2) 0.0110(7) Uani 1 d . .
N1B N 0.2302(2) 0.22082(7) 0.00171(18) 0.0113(6) Uani 1 d . .
C2B C 0.2609(2) 0.20492(9) -0.0867(2) 0.0115(7) Uani 1 d . .
C3B C 0.3022(2) 0.22599(10) -0.1598(2) 0.0151(7) Uani 1 d . .
H3B H 0.3178 0.2553 -0.1534 0.018 Uiso 1 calc . .
C4B C 0.3203(3) 0.20260(10) -0.2433(2) 0.0188(7) Uani 1 d . .
H4B H 0.3502 0.2161 -0.2939 0.023 Uiso 1 calc . .
C5B C 0.2955(3) 0.16029(10) -0.2536(2) 0.0188(7) Uani 1 d . .
H5B H 0.3059 0.1453 -0.3128 0.023 Uiso 1 calc . .
C6B C 0.2553(3) 0.13911(10) -0.1791(2) 0.0159(7) Uani 1 d . .
H6B H 0.2385 0.1099 -0.1863 0.019 Uiso 1 calc . .
C7B C 0.2408(2) 0.16196(9) -0.0942(2) 0.0123(7) Uani 1 d . .
N2B N 0.2053(2) 0.14876(7) -0.00572(18) 0.0117(6) Uani 1 d . .
C8B C 0.2954(2) 0.25716(9) 0.0578(2) 0.0129(7) Uani 1 d . .
C9B C 0.2620(3) 0.29692(9) 0.0125(2) 0.0149(7) Uani 1 d . .
C10B C 0.3325(3) 0.33103(10) 0.0675(3) 0.0201(7) Uani 1 d . .
H10B H 0.3119 0.3584 0.038 0.024 Uiso 1 calc . .
C11B C 0.4306(3) 0.32603(10) 0.1628(2) 0.0213(8) Uani 1 d . .
H11B H 0.476 0.3499 0.1986 0.026 Uiso 1 calc . .
C12B C 0.4630(3) 0.28684(10) 0.2063(3) 0.0217(8) Uani 1 d . .
H12B H 0.5315 0.2835 0.2718 0.026 Uiso 1 calc . .
C13B C 0.3963(3) 0.25216(10) 0.1548(2) 0.0189(7) Uani 1 d . .
H13B H 0.4187 0.225 0.1851 0.023 Uiso 1 calc . .
C14B C 0.1553(3) 0.30412(10) -0.0911(2) 0.0212(8) Uani 1 d . .
H14D H 0.1851 0.3094 -0.1516 0.032 Uiso 1 calc . .
H14E H 0.1084 0.3284 -0.0818 0.032 Uiso 1 calc . .
H14F H 0.1027 0.2792 -0.1077 0.032 Uiso 1 calc . .
C15B C 0.1120(3) 0.11701(9) -0.0278(2) 0.0139(7) Uani 1 d . .
C16B C 0.1417(3) 0.07516(9) -0.0384(2) 0.0152(7) Uani 1 d . .
C17B C 0.0464(3) 0.04619(10) -0.0691(2) 0.0197(8) Uani 1 d . .
H17B H 0.0647 0.0177 -0.0788 0.024 Uiso 1 calc . .
C18B C -0.0734(3) 0.05695(10) -0.0862(2) 0.0217(8) Uani 1 d . .
H18B H -0.1362 0.0364 -0.1081 0.026 Uiso 1 calc . .
C19B C -0.1006(3) 0.09839(10) -0.0708(2) 0.0207(8) Uani 1 d . .
H19B H -0.1819 0.1062 -0.0791 0.025 Uiso 1 calc . .
C20B C -0.0086(3) 0.12817(10) -0.0432(2) 0.0153(7) Uani 1 d . .
H20B H -0.0278 0.1566 -0.0347 0.018 Uiso 1 calc . .
C21B C 0.2710(3) 0.06025(10) -0.0143(2) 0.0213(8) Uani 1 d . .
H21D H 0.2861 0.0354 0.0328 0.032 Uiso 1 calc . .
H21E H 0.3282 0.0826 0.0231 0.032 Uiso 1 calc . .
H21F H 0.283 0.0531 -0.0831 0.032 Uiso 1 calc . .
C22 C 0.3564(3) -0.06538(12) 0.4008(3) 0.0392(10) Uani 1 d . .
H22A H 0.3769 -0.0876 0.4564 0.059 Uiso 1 calc . .
H22B H 0.2863 -0.0742 0.3373 0.059 Uiso 1 calc . .
H22C H 0.3357 -0.0396 0.4316 0.059 Uiso 1 calc . .
C23 C 0.4639(3) -0.05735(10) 0.3659(3) 0.0259(8) Uani 1 d . .
C24 C 0.4518(3) -0.05826(10) 0.2549(3) 0.0254(8) Uani 1 d . .
H24 H 0.3747 -0.0646 0.201 0.031 Uiso 1 calc . .
C25 C 0.5504(3) -0.05005(11) 0.2233(3) 0.0289(9) Uani 1 d . .
H25 H 0.5405 -0.0506 0.1478 0.035 Uiso 1 calc . .
C26 C 0.6630(3) -0.04100(11) 0.2996(3) 0.0312(9) Uani 1 d . .
H26 H 0.7307 -0.0352 0.2772 0.037 Uiso 1 calc . .
C27 C 0.6767(3) -0.04038(12) 0.4091(3) 0.0357(10) Uani 1 d . .
H27 H 0.7543 -0.0344 0.4627 0.043 Uiso 1 calc . .
C28 C 0.5779(3) -0.04849(12) 0.4408(3) 0.0362(10) Uani 1 d . .
H28 H 0.5887 -0.048 0.5166 0.043 Uiso 1 calc . .
C29 C 0.6949(4) 0.05698(13) 0.1024(4) 0.0662(14) Uani 1 d . .
H29A H 0.676 0.0463 0.1653 0.099 Uiso 1 calc . .
H29B H 0.7761 0.0471 0.1069 0.099 Uiso 1 calc . .
H29C H 0.6336 0.0468 0.0344 0.099 Uiso 1 calc . .
C30 C 0.6935(3) 0.10408(11) 0.1035(3) 0.0308(9) Uani 1 d . .
C31 C 0.5935(3) 0.12654(12) 0.0378(3) 0.0312(9) Uani 1 d . .
H31 H 0.5244 0.1117 -0.0091 0.037 Uiso 1 calc . .
C32 C 0.5909(3) 0.16960(12) 0.0382(3) 0.0318(9) Uani 1 d . .
H32 H 0.5204 0.1842 -0.0073 0.038 Uiso 1 calc . .
C33 C 0.6906(3) 0.19156(12) 0.1048(3) 0.0357(9) Uani 1 d . .
H33 H 0.6899 0.2214 0.1047 0.043 Uiso 1 calc . .
C34 C 0.7913(3) 0.17015(13) 0.1714(3) 0.0378(10) Uani 1 d . .
H34 H 0.8601 0.1852 0.2181 0.045 Uiso 1 calc . .
C35 C 0.7923(3) 0.12704(13) 0.1705(3) 0.0367(10) Uani 1 d . .
H35 H 0.8625 0.1126 0.2169 0.044 Uiso 1 calc . .
C36 C 0.984(2) 0.0507(10) 0.611(2) 0.076(8) Uani 0.5 d A -1
H36A H 0.9779 0.0395 0.6795 0.113 Uiso 0.5 calc A -1
H36B H 0.9087 0.0657 0.5706 0.113 Uiso 0.5 calc A -1
H36C H 1.0537 0.0699 0.6289 0.113 Uiso 0.5 calc A -1
C37 C 1.0010(7) 0.0175(3) 0.5479(7) 0.0323(18) Uani 0.5 d A -1
C38 C 0.963(3) 0.0235(10) 0.4338(17) 0.052(6) Uani 0.5 d A -1
H38 H 0.927 0.0488 0.3987 0.062 Uiso 0.5 calc A -1
C39 C 0.9850(8) -0.0129(3) 0.3739(8) 0.043(2) Uani 0.5 d A -1
H39 H 0.9632 -0.0099 0.2968 0.052 Uiso 0.5 calc A -1
C40 C 1.0369(19) -0.0534(9) 0.421(2) 0.050(4) Uani 0.5 d A -1
H40 H 1.0477 -0.0764 0.3787 0.06 Uiso 0.5 calc A -1
C41 C 1.0695(8) -0.0544(3) 0.5373(9) 0.050(2) Uani 0.5 d A -1
H41 H 1.1057 -0.0789 0.5772 0.061 Uiso 0.5 calc A -1
C42 C 1.047(2) -0.0182(7) 0.5938(17) 0.026(3) Uani 0.5 d A -1
H42 H 1.0672 -0.0204 0.6709 0.031 Uiso 0.5 calc A -1



#----------------------------------------------------------------------------#
#                   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
C1 C1B 1.347(4) . ?
C1 N2 1.428(4) . ?
C1 N1 1.430(4) . ?
N1 C2 1.408(3) . ?
N1 C8 1.437(3) . ?
C2 C7 1.380(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.398(4) . ?
C3 H3 0.95 . ?
C4 C5 1.383(4) . ?
C4 H4 0.95 . ?
C5 C6 1.395(4) . ?
C5 H5 0.95 . ?
C6 C7 1.387(4) . ?
C6 H6 0.95 . ?
C7 N2 1.417(3) . ?
N2 C15 1.444(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.409(4) . ?
C9 C14 1.499(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.95 . ?
C11 C12 1.370(4) . ?
C11 H11 0.95 . ?
C12 C13 1.380(4) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.392(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.398(4) . ?
C16 C21 1.500(4) . ?
C17 C18 1.375(4) . ?
C17 H17 0.95 . ?
C18 C19 1.386(4) . ?
C18 H18 0.95 . ?
C19 C20 1.382(4) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C1B N1B 1.430(4) . ?
C1B N2B 1.435(4) . ?
N1B C2B 1.414(4) . ?
N1B C8B 1.437(4) . ?
C2B C3B 1.381(4) . ?
C2B C7B 1.386(4) . ?
C3B C4B 1.393(4) . ?
C3B H3B 0.95 . ?
C4B C5B 1.375(4) . ?
C4B H4B 0.95 . ?
C5B C6B 1.391(4) . ?
C5B H5B 0.95 . ?
C6B C7B 1.383(4) . ?
C6B H6B 0.95 . ?
C7B N2B 1.417(3) . ?
N2B C15B 1.439(4) . ?
C8B C9B 1.394(4) . ?
C8B C13B 1.404(4) . ?
C9B C10B 1.400(4) . ?
C9B C14B 1.500(4) . ?
C10B C11B 1.372(4) . ?
C10B H10B 0.95 . ?
C11B C12B 1.369(4) . ?
C11B H11B 0.95 . ?
C12B C13B 1.383(4) . ?
C12B H12B 0.95 . ?
C13B H13B 0.95 . ?
C14B H14D 0.98 . ?
C14B H14E 0.98 . ?
C14B H14F 0.98 . ?
C15B C20B 1.396(4) . ?
C15B C16B 1.396(4) . ?
C16B C17B 1.392(4) . ?
C16B C21B 1.506(4) . ?
C17B C18B 1.380(4) . ?
C17B H17B 0.95 . ?
C18B C19B 1.388(4) . ?
C18B H18B 0.95 . ?
C19B C20B 1.382(4) . ?
C19B H19B 0.95 . ?
C20B H20B 0.95 . ?
C21B H21D 0.98 . ?
C21B H21E 0.98 . ?
C21B H21F 0.98 . ?
C22 C23 1.497(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C28 1.376(5) . ?
C23 C24 1.403(5) . ?
C24 C25 1.375(4) . ?
C24 H24 0.95 . ?
C25 C26 1.373(4) . ?
C25 H25 0.95 . ?
C26 C27 1.379(5) . ?
C26 H26 0.95 . ?
C27 C28 1.378(5) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 C30 1.501(5) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.382(5) . ?
C30 C35 1.387(5) . ?
C31 C32 1.372(5) . ?
C31 H31 0.95 . ?
C32 C33 1.375(5) . ?
C32 H32 0.95 . ?
C33 C34 1.373(5) . ?
C33 H33 0.95 . ?
C34 C35 1.373(5) . ?
C34 H34 0.95 . ?
C35 H35 0.95 . ?
C36 C37 1.40(3) . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C42 1.31(3) . ?
C37 C38 1.41(2) . ?
C38 C39 1.47(3) . ?
C38 H38 0.95 . ?
C39 C40 1.46(3) . ?
C39 H39 0.95 . ?
C40 C41 1.43(3) . ?
C40 H40 0.95 . ?
C41 C42 1.44(2) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?

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
C1B C1 N2 124.5(3) . . ?
C1B C1 N1 128.1(3) . . ?
N2 C1 N1 107.4(2) . . ?
C2 N1 C1 107.0(2) . . ?
C2 N1 C8 118.6(2) . . ?
C1 N1 C8 123.9(2) . . ?
C7 C2 C3 121.4(3) . . ?
C7 C2 N1 109.6(2) . . ?
C3 C2 N1 129.0(3) . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 117.4(3) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C2 C7 C6 121.3(3) . . ?
C2 C7 N2 108.5(2) . . ?
C6 C7 N2 130.3(3) . . ?
C7 N2 C1 107.4(2) . . ?
C7 N2 C15 118.1(2) . . ?
C1 N2 C15 121.5(2) . . ?
C9 C8 C13 121.1(3) . . ?
C9 C8 N1 118.8(2) . . ?
C13 C8 N1 120.0(3) . . ?
C8 C9 C10 117.1(3) . . ?
C8 C9 C14 123.7(3) . . ?
C10 C9 C14 119.2(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.1(3) . . ?
C16 C15 N2 119.1(3) . . ?
C20 C15 N2 119.7(3) . . ?
C15 C16 C17 117.3(3) . . ?
C15 C16 C21 122.6(3) . . ?
C17 C16 C21 120.1(3) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 H20 120 . . ?
C15 C20 H20 120 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C1B N1B 128.1(3) . . ?
C1 C1B N2B 124.3(3) . . ?
N1B C1B N2B 107.6(2) . . ?
C2B N1B C1B 107.1(2) . . ?
C2B N1B C8B 117.6(2) . . ?
C1B N1B C8B 123.5(2) . . ?
C3B C2B C7B 121.5(3) . . ?
C3B C2B N1B 129.5(3) . . ?
C7B C2B N1B 109.0(2) . . ?
C2B C3B C4B 117.5(3) . . ?
C2B C3B H3B 121.3 . . ?
C4B C3B H3B 121.3 . . ?
C5B C4B C3B 121.1(3) . . ?
C5B C4B H4B 119.4 . . ?
C3B C4B H4B 119.4 . . ?
C4B C5B C6B 121.2(3) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B H5B 119.4 . . ?
C7B C6B C5B 117.9(3) . . ?
C7B C6B H6B 121.1 . . ?
C5B C6B H6B 121.1 . . ?
C6B C7B C2B 120.7(3) . . ?
C6B C7B N2B 130.2(3) . . ?
C2B C7B N2B 109.0(2) . . ?
C7B N2B C1B 106.9(2) . . ?
C7B N2B C15B 117.4(2) . . ?
C1B N2B C15B 121.3(2) . . ?
C9B C8B C13B 120.5(3) . . ?
C9B C8B N1B 119.8(2) . . ?
C13B C8B N1B 119.7(3) . . ?
C8B C9B C10B 117.4(3) . . ?
C8B C9B C14B 122.8(3) . . ?
C10B C9B C14B 119.8(3) . . ?
C11B C10B C9B 121.9(3) . . ?
C11B C10B H10B 119 . . ?
C9B C10B H10B 119 . . ?
C12B C11B C10B 120.2(3) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 120.0(3) . . ?
C11B C12B H12B 120 . . ?
C13B C12B H12B 120 . . ?
C12B C13B C8B 119.9(3) . . ?
C12B C13B H13B 120 . . ?
C8B C13B H13B 120 . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C20B C15B C16B 120.1(3) . . ?
C20B C15B N2B 120.2(3) . . ?
C16B C15B N2B 119.6(3) . . ?
C17B C16B C15B 117.4(3) . . ?
C17B C16B C21B 119.5(3) . . ?
C15B C16B C21B 123.1(3) . . ?
C18B C17B C16B 123.0(3) . . ?
C18B C17B H17B 118.5 . . ?
C16B C17B H17B 118.5 . . ?
C17B C18B C19B 118.8(3) . . ?
C17B C18B H18B 120.6 . . ?
C19B C18B H18B 120.6 . . ?
C20B C19B C18B 119.6(3) . . ?
C20B C19B H19B 120.2 . . ?
C18B C19B H19B 120.2 . . ?
C19B C20B C15B 121.0(3) . . ?
C19B C20B H20B 119.5 . . ?
C15B C20B H20B 119.5 . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.4(3) . . ?
C28 C23 C22 121.6(3) . . ?
C24 C23 C22 121.0(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C23 C28 C27 121.9(3) . . ?
C23 C28 H28 119 . . ?
C27 C28 H28 119 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.0(3) . . ?
C31 C30 C29 121.5(3) . . ?
C35 C30 C29 121.6(3) . . ?
C32 C31 C30 122.0(3) . . ?
C32 C31 H31 119 . . ?
C30 C31 H31 119 . . ?
C31 C32 C33 119.7(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C34 C35 C30 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C36 120.4(16) . . ?
C42 C37 C38 122(2) . . ?
C36 C37 C38 117.9(18) . . ?
C37 C38 C39 114(2) . . ?
C37 C38 H38 123 . . ?
C39 C38 H38 123 . . ?
C40 C39 C38 126.6(16) . . ?
C40 C39 H39 116.7 . . ?
C38 C39 H39 116.7 . . ?
C41 C40 C39 112.5(17) . . ?
C41 C40 H40 123.8 . . ?
C39 C40 H40 123.8 . . ?
C40 C41 C42 119.6(14) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 125.6(17) . . ?
C37 C42 H42 117.2 . . ?
C41 C42 H42 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1B C1 N1 C2 174.3(3) . . . . ?
N2 C1 N1 C2 -4.3(3) . . . . ?
C1B C1 N1 C8 30.5(4) . . . . ?
N2 C1 N1 C8 -148.1(2) . . . . ?
C1 N1 C2 C7 5.3(3) . . . . ?
C8 N1 C2 C7 151.3(2) . . . . ?
C1 N1 C2 C3 -175.0(3) . . . . ?
C8 N1 C2 C3 -29.0(4) . . . . ?
C7 C2 C3 C4 2.7(4) . . . . ?
N1 C2 C3 C4 -177.0(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C3 C2 C7 C6 -4.9(4) . . . . ?
N1 C2 C7 C6 174.8(2) . . . . ?
C3 C2 C7 N2 176.1(2) . . . . ?
N1 C2 C7 N2 -4.2(3) . . . . ?
C5 C6 C7 C2 3.5(4) . . . . ?
C5 C6 C7 N2 -177.7(3) . . . . ?
C2 C7 N2 C1 1.4(3) . . . . ?
C6 C7 N2 C1 -177.5(3) . . . . ?
C2 C7 N2 C15 143.4(2) . . . . ?
C6 C7 N2 C15 -35.5(4) . . . . ?
C1B C1 N2 C7 -176.9(3) . . . . ?
N1 C1 N2 C7 1.8(3) . . . . ?
C1B C1 N2 C15 42.7(4) . . . . ?
N1 C1 N2 C15 -138.6(2) . . . . ?
C2 N1 C8 C9 78.2(3) . . . . ?
C1 N1 C8 C9 -141.7(3) . . . . ?
C2 N1 C8 C13 -98.7(3) . . . . ?
C1 N1 C8 C13 41.3(4) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
N1 C8 C9 C10 -176.8(2) . . . . ?
C13 C8 C9 C14 -179.3(3) . . . . ?
N1 C8 C9 C14 3.8(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C14 C9 C10 C11 179.3(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C8 -0.8(5) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
N1 C8 C13 C12 177.2(3) . . . . ?
C7 N2 C15 C16 78.3(3) . . . . ?
C1 N2 C15 C16 -145.2(3) . . . . ?
C7 N2 C15 C20 -99.3(3) . . . . ?
C1 N2 C15 C20 37.1(4) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
N2 C15 C16 C17 -176.5(2) . . . . ?
C20 C15 C16 C21 -176.6(3) . . . . ?
N2 C15 C16 C21 5.8(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C21 C16 C17 C18 176.9(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C15 -0.7(4) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
N2 C15 C20 C19 177.2(2) . . . . ?
N2 C1 C1B N1B -165.5(3) . . . . ?
N1 C1 C1B N1B 16.1(5) . . . . ?
N2 C1 C1B N2B 12.6(4) . . . . ?
N1 C1 C1B N2B -165.8(3) . . . . ?
C1 C1B N1B C2B 173.3(3) . . . . ?
N2B C1B N1B C2B -5.1(3) . . . . ?
C1 C1B N1B C8B 31.6(4) . . . . ?
N2B C1B N1B C8B -146.8(2) . . . . ?
C1B N1B C2B C3B -175.5(3) . . . . ?
C8B N1B C2B C3B -31.1(4) . . . . ?
C1B N1B C2B C7B 5.8(3) . . . . ?
C8B N1B C2B C7B 150.2(2) . . . . ?
C7B C2B C3B C4B 1.5(4) . . . . ?
N1B C2B C3B C4B -177.0(3) . . . . ?
C2B C3B C4B C5B 1.3(4) . . . . ?
C3B C4B C5B C6B -2.1(5) . . . . ?
C4B C5B C6B C7B 0.2(4) . . . . ?
C5B C6B C7B C2B 2.6(4) . . . . ?
C5B C6B C7B N2B -177.9(3) . . . . ?
C3B C2B C7B C6B -3.5(4) . . . . ?
N1B C2B C7B C6B 175.3(2) . . . . ?
C3B C2B C7B N2B 176.9(2) . . . . ?
N1B C2B C7B N2B -4.3(3) . . . . ?
C6B C7B N2B C1B -178.5(3) . . . . ?
C2B C7B N2B C1B 1.1(3) . . . . ?
C6B C7B N2B C15B -38.2(4) . . . . ?
C2B C7B N2B C15B 141.4(2) . . . . ?
C1 C1B N2B C7B -175.9(3) . . . . ?
N1B C1B N2B C7B 2.5(3) . . . . ?
C1 C1B N2B C15B 45.6(4) . . . . ?
N1B C1B N2B C15B -136.0(2) . . . . ?
C2B N1B C8B C9B 79.8(3) . . . . ?
C1B N1B C8B C9B -142.1(3) . . . . ?
C2B N1B C8B C13B -96.9(3) . . . . ?
C1B N1B C8B C13B 41.2(4) . . . . ?
C13B C8B C9B C10B -0.1(4) . . . . ?
N1B C8B C9B C10B -176.8(2) . . . . ?
C13B C8B C9B C14B 179.9(3) . . . . ?
N1B C8B C9B C14B 3.2(4) . . . . ?
C8B C9B C10B C11B -0.4(4) . . . . ?
C14B C9B C10B C11B 179.7(3) . . . . ?
C9B C10B C11B C12B 0.7(5) . . . . ?
C10B C11B C12B C13B -0.6(5) . . . . ?
C11B C12B C13B C8B 0.2(5) . . . . ?
C9B C8B C13B C12B 0.2(4) . . . . ?
N1B C8B C13B C12B 176.9(3) . . . . ?
C7B N2B C15B C20B -100.6(3) . . . . ?
C1B N2B C15B C20B 33.8(4) . . . . ?
C7B N2B C15B C16B 76.6(3) . . . . ?
C1B N2B C15B C16B -149.0(3) . . . . ?
C20B C15B C16B C17B 2.7(4) . . . . ?
N2B C15B C16B C17B -174.5(2) . . . . ?
C20B C15B C16B C21B -175.0(3) . . . . ?
N2B C15B C16B C21B 7.8(4) . . . . ?
C15B C16B C17B C18B -1.8(4) . . . . ?
C21B C16B C17B C18B 176.0(3) . . . . ?
C16B C17B C18B C19B -0.9(5) . . . . ?
C17B C18B C19B C20B 2.6(4) . . . . ?
C18B C19B C20B C15B -1.7(4) . . . . ?
C16B C15B C20B C19B -1.0(4) . . . . ?
N2B C15B C20B C19B 176.2(3) . . . . ?
C28 C23 C24 C25 -0.8(5) . . . . ?
C22 C23 C24 C25 178.7(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C24 C23 C28 C27 0.6(5) . . . . ?
C22 C23 C28 C27 -178.9(4) . . . . ?
C26 C27 C28 C23 0.0(6) . . . . ?
C35 C30 C31 C32 -0.1(5) . . . . ?
C29 C30 C31 C32 179.8(4) . . . . ?
C30 C31 C32 C33 0.7(5) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C30 0.0(6) . . . . ?
C31 C30 C35 C34 -0.3(5) . . . . ?
C29 C30 C35 C34 179.9(4) . . . . ?
C42 C37 C38 C39 -2(4) . . . . ?
C36 C37 C38 C39 179.8(18) . . . . ?
C37 C38 C39 C40 2(3) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C36 C37 C42 C41 -179.6(19) . . . . ?
C38 C37 C42 C41 3(4) . . . . ?
C40 C41 C42 C37 -2(3) . . . . ?


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_audit_block_doi                 10.5517/cc14371j
_database_code_depnum_ccdc_archive 'CCDC 1045786'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_date             2014-06-23T17:25:46-00:00
_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_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H30 Cl N2 Rh, C H2 Cl2'
_chemical_formula_sum            'C30 H32 Cl3 N2 Rh'
_chemical_formula_weight         629.83

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.303(2)
_cell_length_b                   10.941(2)
_cell_length_c                   21.492(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.131(2)
_cell_angle_gamma                90
_cell_volume                     2779.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.93

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_number            25154
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             5706
_reflns_number_gt                4649
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'BRUKER Smart'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+3.5168P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5706
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.15793(5) 1.16030(6) 0.67549(3) 0.01712(14) Uani 1 d . .
Rh1 Rh 0.17379(2) 0.94553(2) 0.69876(2) 0.01214(6) Uani 1 d . .
C1 C 0.3276(2) 0.9432(2) 0.68412(11) 0.0136(5) Uani 1 d . .
N1 N 0.42588(17) 0.95836(19) 0.73183(10) 0.0144(4) Uani 1 d . .
C2 C 0.5195(2) 0.9575(2) 0.70702(12) 0.0166(5) Uani 1 d . .
C3 C 0.6341(2) 0.9749(3) 0.73543(14) 0.0221(6) Uani 1 d . .
H3 H 0.6638 0.9866 0.7808 0.027 Uiso 1 calc . .
C4 C 0.7034(2) 0.9742(3) 0.69446(15) 0.0267(7) Uani 1 d . .
H4 H 0.7825 0.9855 0.7121 0.032 Uiso 1 calc . .
C5 C 0.6594(2) 0.9573(3) 0.62782(14) 0.0270(7) Uani 1 d . .
H5 H 0.7094 0.9579 0.6012 0.032 Uiso 1 calc . .
C6 C 0.5454(2) 0.9398(3) 0.59949(13) 0.0220(6) Uani 1 d . .
H6 H 0.5157 0.9284 0.5541 0.026 Uiso 1 calc . .
C7 C 0.4760(2) 0.9397(2) 0.64066(12) 0.0161(5) Uani 1 d . .
N2 N 0.35867(17) 0.92946(19) 0.62856(10) 0.0145(4) Uani 1 d . .
C8 C 0.4274(2) 0.9733(2) 0.79873(12) 0.0164(6) Uani 1 d . .
C9 C 0.4734(2) 0.8820(2) 0.84360(13) 0.0204(6) Uani 1 d . .
C10 C 0.4595(2) 0.8969(3) 0.90549(13) 0.0242(6) Uani 1 d . .
H10 H 0.4911 0.8377 0.9378 0.029 Uiso 1 calc . .
C11 C 0.4017(2) 0.9943(3) 0.92132(13) 0.0250(6) Uani 1 d . .
H11 H 0.3911 0.9994 0.9634 0.03 Uiso 1 calc . .
C12 C 0.3589(2) 1.0847(3) 0.87626(13) 0.0216(6) Uani 1 d . .
H12 H 0.3206 1.1531 0.8875 0.026 Uiso 1 calc . .
C13 C 0.3725(2) 1.0746(2) 0.81444(12) 0.0183(6) Uani 1 d . .
H13 H 0.3443 1.1366 0.7831 0.022 Uiso 1 calc . .
C14 C 0.5317(3) 0.7715(3) 0.82708(14) 0.0262(6) Uani 1 d . .
H14A H 0.4938 0.7457 0.7827 0.039 Uiso 1 calc . .
H14B H 0.5285 0.705 0.8571 0.039 Uiso 1 calc . .
H14C H 0.6109 0.7913 0.8307 0.039 Uiso 1 calc . .
C15 C 0.2799(2) 0.9029(2) 0.56681(12) 0.0167(5) Uani 1 d . .
C16 C 0.2786(2) 0.7870(2) 0.53999(12) 0.0184(6) Uani 1 d . .
C17 C 0.1979(2) 0.7648(3) 0.48188(13) 0.0231(6) Uani 1 d . .
H17 H 0.1953 0.6868 0.4621 0.028 Uiso 1 calc . .
C18 C 0.1208(2) 0.8535(3) 0.45197(13) 0.0248(6) Uani 1 d . .
H18 H 0.0656 0.8357 0.4124 0.03 Uiso 1 calc . .
C19 C 0.1238(2) 0.9679(3) 0.47949(13) 0.0246(6) Uani 1 d . .
H19 H 0.0711 1.0289 0.4588 0.03 Uiso 1 calc . .
C20 C 0.2041(2) 0.9933(3) 0.53743(12) 0.0210(6) Uani 1 d . .
H20 H 0.2071 1.0717 0.5568 0.025 Uiso 1 calc . .
C21 C 0.3610(3) 0.6892(3) 0.57207(14) 0.0269(7) Uani 1 d . .
H21A H 0.3296 0.6088 0.557 0.04 Uiso 1 calc . .
H21B H 0.3748 0.6944 0.6191 0.04 Uiso 1 calc . .
H21C H 0.4325 0.7008 0.561 0.04 Uiso 1 calc . .
C22 C 0.1504(2) 0.7581(2) 0.67828(12) 0.0153(5) Uani 1 d . .
H22 H 0.2021 0.7237 0.6541 0.018 Uiso 1 calc . .
C23 C 0.2016(2) 0.7734(2) 0.74497(12) 0.0161(5) Uani 1 d . .
H23 H 0.283 0.7487 0.7589 0.019 Uiso 1 calc . .
C24 C 0.1418(2) 0.7585(2) 0.79779(12) 0.0189(6) Uani 1 d . .
H24A H 0.1964 0.7268 0.8374 0.023 Uiso 1 calc . .
H24B H 0.0805 0.6975 0.7836 0.023 Uiso 1 calc . .
C25 C 0.0913(2) 0.8784(2) 0.81395(12) 0.0200(6) Uani 1 d . .
H25A H 0.0252 0.8594 0.83 0.024 Uiso 1 calc . .
H25B H 0.1483 0.9202 0.8492 0.024 Uiso 1 calc . .
C26 C 0.0546(2) 0.9640(2) 0.75695(12) 0.0151(5) Uani 1 d . .
H26 H 0.0431 1.0502 0.7692 0.018 Uiso 1 calc . .
C27 C -0.0077(2) 0.9328(2) 0.69556(12) 0.0155(5) Uani 1 d . .
H27 H -0.0559 1.0003 0.6711 0.019 Uiso 1 calc . .
C28 C -0.0534(2) 0.8053(2) 0.67605(13) 0.0189(6) Uani 1 d . .
H28A H -0.1284 0.8114 0.6438 0.023 Uiso 1 calc . .
H28B H -0.0635 0.7619 0.7145 0.023 Uiso 1 calc . .
C29 C 0.0268(2) 0.7319(2) 0.64714(12) 0.0188(6) Uani 1 d . .
H29A H 0.0129 0.6437 0.6517 0.023 Uiso 1 calc . .
H29B H 0.0091 0.7503 0.6003 0.023 Uiso 1 calc . .
C30 C 0.1140(3) 0.3451(3) 0.53830(14) 0.0266(6) Uani 1 d . .
H30A H 0.1202 0.2746 0.568 0.032 Uiso 1 calc . .
H30B H 0.0391 0.3408 0.5059 0.032 Uiso 1 calc . .
Cl2 Cl 0.22062(8) 0.33504(9) 0.49857(4) 0.0469(2) Uani 1 d . .
Cl3 Cl 0.12325(8) 0.48170(8) 0.58280(4) 0.0441(2) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   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
Cl1 Rh1 2.3989(8) . ?
Rh1 C1 2.003(2) . ?
Rh1 C22 2.101(3) . ?
Rh1 C23 2.112(2) . ?
Rh1 C26 2.185(2) . ?
Rh1 C27 2.220(2) . ?
C1 N2 1.359(3) . ?
C1 N1 1.361(3) . ?
N1 C2 1.397(3) . ?
N1 C8 1.442(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.391(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.95 . ?
C4 C5 1.396(4) . ?
C4 H4 0.95 . ?
C5 C6 1.378(4) . ?
C5 H5 0.95 . ?
C6 C7 1.390(4) . ?
C6 H6 0.95 . ?
C7 N2 1.398(3) . ?
N2 C15 1.439(3) . ?
C8 C13 1.388(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.397(4) . ?
C9 C14 1.498(4) . ?
C10 C11 1.375(4) . ?
C10 H10 0.95 . ?
C11 C12 1.382(4) . ?
C11 H11 0.95 . ?
C12 C13 1.389(4) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C20 1.385(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.384(4) . ?
C16 C21 1.503(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.95 . ?
C18 C19 1.380(4) . ?
C18 H18 0.95 . ?
C19 C20 1.386(4) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.406(4) . ?
C22 C29 1.509(4) . ?
C22 H22 1 . ?
C23 C24 1.524(3) . ?
C23 H23 1 . ?
C24 C25 1.531(4) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.508(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.372(4) . ?
C26 H26 1 . ?
C27 C28 1.519(4) . ?
C27 H27 1 . ?
C28 C29 1.532(4) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 Cl2 1.757(3) . ?
C30 Cl3 1.761(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?

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 Rh1 C22 92.00(10) . . ?
C1 Rh1 C23 91.47(10) . . ?
C22 Rh1 C23 39.01(10) . . ?
C1 Rh1 C26 154.78(10) . . ?
C22 Rh1 C26 97.80(10) . . ?
C23 Rh1 C26 81.96(10) . . ?
C1 Rh1 C27 168.75(9) . . ?
C22 Rh1 C27 81.61(10) . . ?
C23 Rh1 C27 89.36(10) . . ?
C26 Rh1 C27 36.30(9) . . ?
C1 Rh1 Cl1 90.32(7) . . ?
C22 Rh1 Cl1 156.08(7) . . ?
C23 Rh1 Cl1 164.68(7) . . ?
C26 Rh1 Cl1 90.00(7) . . ?
C27 Rh1 Cl1 91.84(7) . . ?
N2 C1 N1 105.6(2) . . ?
N2 C1 Rh1 130.36(18) . . ?
N1 C1 Rh1 124.07(17) . . ?
C1 N1 C2 111.4(2) . . ?
C1 N1 C8 121.9(2) . . ?
C2 N1 C8 126.7(2) . . ?
C3 C2 C7 121.7(2) . . ?
C3 C2 N1 132.6(2) . . ?
C7 C2 N1 105.6(2) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119 . . ?
C4 C5 H5 119 . . ?
C5 C6 C7 116.6(3) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
C6 C7 C2 121.6(2) . . ?
C6 C7 N2 131.8(2) . . ?
C2 C7 N2 106.6(2) . . ?
C1 N2 C7 110.8(2) . . ?
C1 N2 C15 123.4(2) . . ?
C7 N2 C15 125.7(2) . . ?
C13 C8 C9 122.4(2) . . ?
C13 C8 N1 117.4(2) . . ?
C9 C8 N1 119.9(2) . . ?
C8 C9 C10 116.2(3) . . ?
C8 C9 C14 122.9(2) . . ?
C10 C9 C14 120.9(2) . . ?
C11 C10 C9 122.3(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 119.5(2) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 122.2(2) . . ?
C20 C15 N2 118.1(2) . . ?
C16 C15 N2 119.6(2) . . ?
C17 C16 C15 117.2(2) . . ?
C17 C16 C21 120.8(2) . . ?
C15 C16 C21 122.0(2) . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 119.2(3) . . ?
C15 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C29 125.8(2) . . ?
C23 C22 Rh1 70.93(14) . . ?
C29 C22 Rh1 109.93(17) . . ?
C23 C22 H22 113.9 . . ?
C29 C22 H22 113.9 . . ?
Rh1 C22 H22 113.9 . . ?
C22 C23 C24 125.1(2) . . ?
C22 C23 Rh1 70.07(14) . . ?
C24 C23 Rh1 113.39(17) . . ?
C22 C23 H23 113.6 . . ?
C24 C23 H23 113.6 . . ?
Rh1 C23 H23 113.6 . . ?
C23 C24 C25 112.8(2) . . ?
C23 C24 H24A 109 . . ?
C25 C24 H24A 109 . . ?
C23 C24 H24B 109 . . ?
C25 C24 H24B 109 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 113.4(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 126.0(2) . . ?
C27 C26 Rh1 73.23(14) . . ?
C25 C26 Rh1 108.09(16) . . ?
C27 C26 H26 113.9 . . ?
C25 C26 H26 113.9 . . ?
Rh1 C26 H26 113.9 . . ?
C26 C27 C28 124.0(2) . . ?
C26 C27 Rh1 70.46(14) . . ?
C28 C27 Rh1 110.98(16) . . ?
C26 C27 H27 114.4 . . ?
C28 C27 H27 114.4 . . ?
Rh1 C27 H27 114.4 . . ?
C27 C28 C29 111.3(2) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108 . . ?
C22 C29 C28 113.8(2) . . ?
C22 C29 H29A 108.8 . . ?
C28 C29 H29A 108.8 . . ?
C22 C29 H29B 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
Cl2 C30 Cl3 111.88(17) . . ?
Cl2 C30 H30A 109.2 . . ?
Cl3 C30 H30A 109.2 . . ?
Cl2 C30 H30B 109.2 . . ?
Cl3 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 1.5(3) . . . . ?
Rh1 C1 N1 C2 -177.49(18) . . . . ?
N2 C1 N1 C8 -178.7(2) . . . . ?
Rh1 C1 N1 C8 2.4(3) . . . . ?
C1 N1 C2 C3 176.6(3) . . . . ?
C8 N1 C2 C3 -3.2(5) . . . . ?
C1 N1 C2 C7 -0.6(3) . . . . ?
C8 N1 C2 C7 179.6(2) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
N1 C2 C3 C4 -176.5(3) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C6 C7 C2 0.6(4) . . . . ?
C5 C6 C7 N2 177.2(3) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
N1 C2 C7 C6 176.8(2) . . . . ?
C3 C2 C7 N2 -178.1(2) . . . . ?
N1 C2 C7 N2 -0.5(3) . . . . ?
N1 C1 N2 C7 -1.8(3) . . . . ?
Rh1 C1 N2 C7 177.05(19) . . . . ?
N1 C1 N2 C15 175.7(2) . . . . ?
Rh1 C1 N2 C15 -5.4(4) . . . . ?
C6 C7 N2 C1 -175.5(3) . . . . ?
C2 C7 N2 C1 1.5(3) . . . . ?
C6 C7 N2 C15 7.0(4) . . . . ?
C2 C7 N2 C15 -176.0(2) . . . . ?
C1 N1 C8 C13 -62.1(3) . . . . ?
C2 N1 C8 C13 117.8(3) . . . . ?
C1 N1 C8 C9 111.9(3) . . . . ?
C2 N1 C8 C9 -68.3(3) . . . . ?
C13 C8 C9 C10 1.0(4) . . . . ?
N1 C8 C9 C10 -172.7(2) . . . . ?
C13 C8 C9 C14 179.3(3) . . . . ?
N1 C8 C9 C14 5.6(4) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C14 C9 C10 C11 -176.8(3) . . . . ?
C9 C10 C11 C12 -2.8(5) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C9 C8 C13 C12 -2.1(4) . . . . ?
N1 C8 C13 C12 171.7(2) . . . . ?
C11 C12 C13 C8 0.8(4) . . . . ?
C1 N2 C15 C20 69.6(3) . . . . ?
C7 N2 C15 C20 -113.2(3) . . . . ?
C1 N2 C15 C16 -107.5(3) . . . . ?
C7 N2 C15 C16 69.7(3) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
N2 C15 C16 C17 177.3(2) . . . . ?
C20 C15 C16 C21 180.0(3) . . . . ?
N2 C15 C16 C21 -3.0(4) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C21 C16 C17 C18 179.5(3) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
N2 C15 C20 C19 -176.9(2) . . . . ?
C18 C19 C20 C15 -0.2(4) . . . . ?
C29 C22 C23 C24 3.9(4) . . . . ?
Rh1 C22 C23 C24 105.2(2) . . . . ?
C29 C22 C23 Rh1 -101.3(3) . . . . ?
C22 C23 C24 C25 -91.2(3) . . . . ?
Rh1 C23 C24 C25 -9.8(3) . . . . ?
C23 C24 C25 C26 30.7(3) . . . . ?
C24 C25 C26 C27 46.6(4) . . . . ?
C24 C25 C26 Rh1 -35.5(3) . . . . ?
C25 C26 C27 C28 2.2(4) . . . . ?
Rh1 C26 C27 C28 102.7(2) . . . . ?
C25 C26 C27 Rh1 -100.5(2) . . . . ?
C26 C27 C28 C29 -94.9(3) . . . . ?
Rh1 C27 C28 C29 -14.9(3) . . . . ?
C23 C22 C29 C28 41.4(4) . . . . ?
Rh1 C22 C29 C28 -39.0(3) . . . . ?
C27 C28 C29 C22 35.6(3) . . . . ?


# END of CIF
