Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Didier Bourissou'
_publ_contact_author_address     
;
Laboratoire de Heterochimie Fondamentale et Appliquee
Universite Paul Sabatier
Bat 2 R1 - 2eme etage
118 route de Narbonne
Toulouse cedex
31062
FRANCE
;

_publ_contact_author_email       DBOURISS@CHIMIE.UPS-TLSE.FR

_publ_section_title              
;
Synthesis, structure and coordination
of the ambiphilic ligand (2-picolyl)BCy2
;

_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C.,
Polidori, G. and Camalli, M. (1994)., SIR92 program for automatic
solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435.

Sheldrick, G. M. (1997). SHELXL97. Program for the refinement
of Crystal Structures. University of Gottingen, Germany.

MULTI SCAN - c.f. r.h. blessing, acta cryst. (1995), a51, 33-38

WINGX - 1.63 Integrated System
of Windows Programs
for the Solution, Refinement and Analysis
of Single Crystal X-Ray Diffraction Data.
Farrugia, L. J. Appl. Crystallogr., 1999, 32, 837.

ORTEP3 for Windows, Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565.;
;
loop_
_publ_author_name
'Didier Bourissou'
'Tahra Ayed'
'Jean-Claude Barthelat'
'G Bouhadir'
'Mary Grellier'
;
K.Hussein
;
'Sylviane Sabo-Etienne'
'Laure Vendier'
'Jerome Vergnaud'

data_1
_database_code_depnum_ccdc_archive 'CCDC 635560'
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C28 H42 B Cl2 N Ru'
_chemical_formula_sum            'C28 H42 B Cl2 N Ru'
_chemical_formula_weight         575.41
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4540(11)
_cell_length_b                   13.3645(16)
_cell_length_c                   17.766(2)
_cell_angle_alpha                86.727(10)
_cell_angle_beta                 71.861(9)
_cell_angle_gamma                86.425(9)
_cell_volume                     2802.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180
_cell_measurement_reflns_used    3200
_cell_measurement_theta_min      2.8133
_cell_measurement_theta_max      32.1262
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.941

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

_diffrn_ambient_temperature      180
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.1589
_diffrn_reflns_number            20552
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             10628
_reflns_number_gt                5138
_reflns_threshold_expression     >2\s(I)

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

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
36 restraints were used in the refinement, on the C-C distances of the highly
disordered cyclohexane rings.
DFIX command has been used in SHELXL 97.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10628
_refine_ls_number_parameters     519
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1768
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.891
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.13

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1340(6) 0.2381(6) 0.6667(5) 0.046(2) Uani 1 1 d . . .
C2 C 0.1614(7) 0.2607(6) 0.7350(5) 0.052(2) Uani 1 1 d . . .
H2 H 0.2086 0.3126 0.7334 0.062 Uiso 1 1 calc R . .
C3 C 0.1165(7) 0.2040(6) 0.8050(5) 0.055(2) Uani 1 1 d . . .
H3 H 0.1321 0.2212 0.8503 0.066 Uiso 1 1 calc R . .
C4 C 0.0469(8) 0.1198(6) 0.8105(5) 0.058(3) Uani 1 1 d . . .
C5 C 0.0251(7) 0.0992(7) 0.7414(6) 0.067(3) Uani 1 1 d . . .
H5 H -0.0203 0.0463 0.7418 0.08 Uiso 1 1 calc R . .
C6 C 0.0694(7) 0.1560(7) 0.6705(5) 0.062(3) Uani 1 1 d . . .
H6 H 0.0549 0.1379 0.6249 0.074 Uiso 1 1 calc R . .
C7 C 0.1865(7) 0.2953(7) 0.5905(5) 0.066(3) Uani 1 1 d . . .
H7A H 0.2635 0.3076 0.5859 0.099 Uiso 1 1 calc R . .
H7B H 0.1449 0.3581 0.5899 0.099 Uiso 1 1 calc R . .
H7C H 0.1849 0.2569 0.5468 0.099 Uiso 1 1 calc R . .
C8 C 0.0060(10) 0.0595(7) 0.8876(6) 0.088(4) Uani 1 1 d . . .
H8 H 0.0613 0.0638 0.9162 0.106 Uiso 1 1 calc R . .
C9 C -0.1054(12) 0.1056(8) 0.9376(7) 0.139(6) Uani 1 1 d . . .
H9A H -0.1421 0.1417 0.9042 0.208 Uiso 1 1 d . . .
H9B H -0.0916 0.151 0.9738 0.208 Uiso 1 1 d . . .
H9C H -0.1518 0.0536 0.9677 0.208 Uiso 1 1 d . . .
C10 C -0.0063(10) -0.0517(6) 0.8769(6) 0.100(4) Uani 1 1 d . . .
H10A H -0.0655 -0.0583 0.8537 0.15 Uiso 1 1 calc R . .
H10B H -0.0248 -0.0871 0.9275 0.15 Uiso 1 1 calc R . .
H10C H 0.0636 -0.0795 0.8427 0.15 Uiso 1 1 calc R . .
C11 C 0.3788(8) 0.1075(6) 0.5523(4) 0.047(2) Uani 1 1 d . . .
H11 H 0.319 0.0817 0.5399 0.056 Uiso 1 1 calc R . .
C12 C 0.4792(8) 0.1238(6) 0.4925(5) 0.055(2) Uani 1 1 d . . .
H12 H 0.4854 0.1101 0.4405 0.066 Uiso 1 1 calc R . .
C13 C 0.5687(8) 0.1599(6) 0.5092(5) 0.060(3) Uani 1 1 d . . .
H13 H 0.6374 0.169 0.4699 0.072 Uiso 1 1 calc R . .
C14 C 0.5537(7) 0.1823(6) 0.5860(5) 0.051(2) Uani 1 1 d . . .
H14 H 0.6131 0.2089 0.5985 0.062 Uiso 1 1 calc R . .
C15 C 0.4526(7) 0.1666(6) 0.6464(5) 0.042(2) Uani 1 1 d . . .
C16 C 0.4445(7) 0.1890(6) 0.7290(5) 0.050(2) Uani 1 1 d . A .
H16A H 0.3722 0.2242 0.7523 0.059 Uiso 1 1 calc R . .
H16B H 0.5029 0.235 0.7266 0.059 Uiso 1 1 calc R . .
C17A C 0.5586(9) 0.0122(9) 0.7487(8) 0.107(2) Uani 0.36 1 d PD A 1
H17A H 0.5656 -0.0267 0.7956 0.129 Uiso 0.36 1 calc PR A 1
C18A C 0.5390(18) -0.0688(17) 0.7005(18) 0.107(2) Uani 0.36 1 d PD A 1
H18A H 0.5387 -0.0405 0.6491 0.129 Uiso 0.36 1 calc PR A 1
H18B H 0.4653 -0.0954 0.7267 0.129 Uiso 0.36 1 calc PR A 1
C19A C 0.631(2) -0.1557(17) 0.689(3) 0.107(2) Uani 0.36 1 d PD A 1
H19A H 0.6377 -0.1855 0.639 0.129 Uiso 0.36 1 calc PR A 1
H19B H 0.6023 -0.2065 0.7304 0.129 Uiso 0.36 1 calc PR A 1
C20A C 0.753(2) -0.134(2) 0.689(3) 0.107(2) Uani 0.36 1 d PD A 1
H20A H 0.7587 -0.1438 0.7417 0.129 Uiso 0.36 1 calc PR A 1
H20B H 0.8077 -0.1798 0.6542 0.129 Uiso 0.36 1 calc PR A 1
C21A C 0.7767(17) -0.0249(18) 0.658(2) 0.107(2) Uani 0.36 1 d PD A 1
H21A H 0.7779 -0.017 0.6034 0.129 Uiso 0.36 1 calc PR A 1
H21B H 0.8499 -0.0081 0.6612 0.129 Uiso 0.36 1 calc PR A 1
C22A C 0.6829(16) 0.046(2) 0.710(2) 0.107(2) Uani 0.36 1 d PD A 1
H22A H 0.679 0.1051 0.6749 0.129 Uiso 0.36 1 d P B 1
H22B H 0.7101 0.0672 0.7503 0.129 Uiso 0.36 1 d P C 1
C17B C 0.5586(9) 0.0122(9) 0.7487(8) 0.107(2) Uani 0.64 1 d P A 2
H17B H 0.5592 0.0104 0.6935 0.129 Uiso 0.64 1 calc PR A 2
C18B C 0.5667(14) -0.0952(14) 0.7752(13) 0.107(2) Uani 0.64 1 d P A 2
H18C H 0.4945 -0.1246 0.7833 0.129 Uiso 0.64 1 calc PR A 2
H18D H 0.5815 -0.0984 0.8258 0.129 Uiso 0.64 1 calc PR A 2
C19B C 0.6572(14) -0.1562(14) 0.7178(14) 0.107(2) Uani 0.64 1 d PD A 2
H19C H 0.6286 -0.1794 0.6772 0.129 Uiso 0.64 1 calc PR A 2
H19D H 0.6803 -0.2144 0.7452 0.129 Uiso 0.64 1 calc PR A 2
C20B C 0.7594(15) -0.0901(14) 0.6793(16) 0.107(2) Uani 0.64 1 d PD A 2
H20C H 0.8297 -0.13 0.67 0.129 Uiso 0.64 1 calc PR A 2
H20D H 0.7555 -0.0605 0.629 0.129 Uiso 0.64 1 calc PR A 2
C21B C 0.7542(15) -0.0169(14) 0.7310(14) 0.107(2) Uani 0.64 1 d P A 2
H21C H 0.8249 0.017 0.7125 0.129 Uiso 0.64 1 calc PR A 2
H21D H 0.7507 -0.0497 0.7818 0.129 Uiso 0.64 1 calc PR A 2
C22B C 0.6637(15) 0.0588(16) 0.7447(15) 0.107(2) Uani 0.64 1 d P A 2
H22C H 0.6811 0.1097 0.702 0.129 Uiso 0.64 1 calc PR A 2
H22D H 0.655 0.0909 0.794 0.129 Uiso 0.64 1 calc PR A 2
C101 C 0.3537(6) 0.7121(6) 0.8354(5) 0.044(2) Uani 1 1 d . . .
C102 C 0.4174(6) 0.6205(6) 0.8329(5) 0.045(2) Uani 1 1 d . . .
H102 H 0.4285 0.5933 0.8794 0.054 Uiso 1 1 calc R . .
C103 C 0.4650(5) 0.5687(6) 0.7617(5) 0.0374(19) Uani 1 1 d . . .
H103 H 0.5086 0.5097 0.7619 0.045 Uiso 1 1 calc R . .
C104 C 0.4469(5) 0.6055(5) 0.6916(4) 0.0314(17) Uani 1 1 d . . .
C105 C 0.3791(6) 0.6967(5) 0.6938(5) 0.0364(18) Uani 1 1 d . . .
H105 H 0.3672 0.7236 0.6475 0.044 Uiso 1 1 calc R . .
C106 C 0.3298(6) 0.7465(5) 0.7661(5) 0.0403(19) Uani 1 1 d . . .
H106 H 0.2811 0.8025 0.7673 0.048 Uiso 1 1 calc R . .
C107 C 0.3001(7) 0.7662(7) 0.9101(5) 0.065(3) Uani 1 1 d . . .
H10D H 0.2236 0.787 0.9134 0.097 Uiso 1 1 calc R . .
H10E H 0.3419 0.8241 0.9101 0.097 Uiso 1 1 calc R . .
H10F H 0.3001 0.7224 0.9548 0.097 Uiso 1 1 calc R . .
C108 C 0.4900(6) 0.5504(6) 0.6149(4) 0.0389(19) Uani 1 1 d . . .
H108 H 0.4352 0.5643 0.5859 0.047 Uiso 1 1 calc R . .
C109 C 0.6020(7) 0.5929(6) 0.5643(5) 0.065(3) Uani 1 1 d . . .
H10G H 0.6269 0.5616 0.5141 0.097 Uiso 1 1 calc R . .
H10H H 0.6578 0.5798 0.5911 0.097 Uiso 1 1 calc R . .
H10I H 0.5916 0.664 0.556 0.097 Uiso 1 1 calc R . .
C110 C 0.5031(7) 0.4362(6) 0.6262(5) 0.060(3) Uani 1 1 d . . .
H11A H 0.5596 0.4201 0.6519 0.09 Uiso 1 1 calc R . .
H11B H 0.5257 0.4062 0.5754 0.09 Uiso 1 1 calc R . .
H11C H 0.4322 0.4107 0.6582 0.09 Uiso 1 1 calc R . .
C111 C 0.1019(6) 0.6040(5) 0.9406(4) 0.0337(17) Uani 1 1 d . . .
H111 H 0.1593 0.5689 0.9557 0.04 Uiso 1 1 calc R . .
C112 C 0.0014(6) 0.6284(5) 0.9988(4) 0.040(2) Uani 1 1 d . . .
H112 H -0.0077 0.6107 1.0517 0.048 Uiso 1 1 calc R . .
C113 C -0.0844(6) 0.6789(6) 0.9774(5) 0.041(2) Uani 1 1 d . . .
H113 H -0.1527 0.6959 1.0152 0.049 Uiso 1 1 calc R . .
C114 C -0.0668(6) 0.7040(6) 0.8982(4) 0.0393(19) Uani 1 1 d . . .
H114 H -0.1246 0.7371 0.8824 0.047 Uiso 1 1 calc R . .
C115 C 0.0364(6) 0.6804(5) 0.8417(4) 0.0336(18) Uani 1 1 d . . .
C116 C 0.0541(6) 0.7055(6) 0.7563(4) 0.040(2) Uani 1 1 d . D .
H11D H 0.1271 0.7352 0.7353 0.048 Uiso 1 1 calc R . .
H11E H -0.0026 0.7573 0.753 0.048 Uiso 1 1 calc R . .
C117 C -0.0475(7) 0.5390(10) 0.7266(8) 0.125(2) Uani 1 1 d D D .
H117 H -0.0371 0.494 0.683 0.15 Uiso 1 1 calc R . .
C118 C -0.0518(8) 0.4732(10) 0.8002(7) 0.125(2) Uani 1 1 d D . .
H11F H -0.0649 0.515 0.8453 0.15 Uiso 1 1 calc R . .
H11G H 0.0202 0.4363 0.7924 0.15 Uiso 1 1 calc R . .
C119 C -0.1472(7) 0.3988(8) 0.8171(7) 0.125(2) Uani 1 1 d D . .
H11H H -0.1324 0.3546 0.7732 0.15 Uiso 1 1 calc R . .
H11I H -0.1499 0.358 0.8646 0.15 Uiso 1 1 calc R . .
C120 C -0.2590(8) 0.4563(10) 0.8282(7) 0.125(2) Uani 1 1 d D . .
H12A H -0.3183 0.4092 0.8364 0.15 Uiso 1 1 calc R . .
H12B H -0.2766 0.4954 0.8752 0.15 Uiso 1 1 calc R . .
C121 C -0.2569(8) 0.5254(10) 0.7576(7) 0.125(2) Uani 1 1 d D . .
H12C H -0.2478 0.4856 0.7118 0.15 Uiso 1 1 calc R . .
H12D H -0.3285 0.5636 0.7682 0.15 Uiso 1 1 calc R . .
C122 C -0.1632(7) 0.5956(8) 0.7394(7) 0.125(2) Uani 1 1 d D . .
H12E H -0.1769 0.6404 0.7829 0.15 Uiso 1 1 calc R . .
H12F H -0.1619 0.6361 0.6921 0.15 Uiso 1 1 calc R . .
N1 N 0.3658(6) 0.1281(4) 0.6285(3) 0.0410(16) Uani 1 1 d . . .
N2 N 0.1200(4) 0.6291(4) 0.8630(3) 0.0320(14) Uani 1 1 d . . .
Cl1 Cl 0.3048(2) 0.01864(15) 0.79718(13) 0.0598(6) Uani 1 1 d . A .
Cl2 Cl 0.2197(2) -0.05775(15) 0.65567(12) 0.0598(6) Uani 1 1 d . . .
Cl3 Cl 0.19811(14) 0.53096(13) 0.69414(11) 0.0348(4) Uani 1 1 d . D .
Cl4 Cl 0.26433(15) 0.42698(13) 0.84639(11) 0.0367(4) Uani 1 1 d . . .
Ru1 Ru 0.20523(6) 0.10261(5) 0.71254(4) 0.0404(2) Uani 1 1 d . . .
Ru2 Ru 0.28476(5) 0.59265(4) 0.78576(3) 0.02803(18) Uani 1 1 d . . .
B1 B 0.4561(11) 0.0941(8) 0.7895(6) 0.064(3) Uani 1 1 d . . .
C23A C 0.4255(12) 0.1379(10) 0.8794(7) 0.120(2) Uani 0.61 1 d PD A 1
H23A H 0.3539 0.1734 0.8802 0.144 Uiso 0.61 1 calc PR A 1
C24A C 0.3782(12) 0.0699(9) 0.9507(6) 0.120(2) Uani 0.61 1 d PD A 1
H24A H 0.433 0.0153 0.9516 0.144 Uiso 0.61 1 calc PR A 1
H24B H 0.3105 0.041 0.947 0.144 Uiso 0.61 1 calc PR A 1
C25A C 0.3495(10) 0.1254(9) 1.0267(5) 0.120(2) Uani 0.61 1 d PD A 1
H25A H 0.2757 0.1584 1.0337 0.144 Uiso 0.61 1 calc PR A 1
H25B H 0.3397 0.0744 1.0691 0.144 Uiso 0.61 1 calc PR A 1
C28A C 0.4880(17) 0.2308(12) 0.8869(8) 0.120(2) Uani 0.61 1 d PD A 1
H28A H 0.4801 0.2823 0.848 0.144 Uiso 0.61 1 calc PR A 1
H28B H 0.5679 0.2129 0.8761 0.144 Uiso 0.61 1 calc PR A 1
C27A C 0.4395(19) 0.2728(15) 0.9720(9) 0.120(2) Uani 0.61 1 d PD A 1
H27A H 0.4901 0.3227 0.9766 0.144 Uiso 0.61 1 calc PR A 1
H27B H 0.3675 0.3077 0.9754 0.144 Uiso 0.61 1 calc PR A 1
C26A C 0.421(2) 0.2014(14) 1.0429(12) 0.120(2) Uani 0.61 1 d PD A 1
H26A H 0.4921 0.1711 1.0465 0.144 Uiso 0.61 1 calc PR A 1
H26B H 0.3821 0.2351 1.0915 0.144 Uiso 0.61 1 calc PR A 1
C23B C 0.4255(12) 0.1379(10) 0.8794(7) 0.120(2) Uani 0.39 1 d PD A 2
H23B H 0.3661 0.1904 0.8821 0.144 Uiso 0.39 1 calc PR A 2
C24B C 0.3782(12) 0.0699(9) 0.9507(6) 0.120(2) Uani 0.39 1 d PD A 2
H24C H 0.433 0.0153 0.9516 0.144 Uiso 0.39 1 calc PR A 2
H24D H 0.3105 0.041 0.947 0.144 Uiso 0.39 1 calc PR A 2
C25B C 0.3495(10) 0.1254(9) 1.0267(5) 0.120(2) Uani 0.39 1 d PD A 2
H25C H 0.3675 0.0834 1.0679 0.144 Uiso 0.39 1 calc PR A 2
H25D H 0.2697 0.1455 1.0448 0.144 Uiso 0.39 1 calc PR A 2
C28B C 0.525(2) 0.192(3) 0.8815(11) 0.120(2) Uani 0.39 1 d PD A 2
H28C H 0.5917 0.1527 0.8523 0.144 Uiso 0.39 1 calc PR A 2
H28D H 0.5249 0.2545 0.8505 0.144 Uiso 0.39 1 calc PR A 2
C27B C 0.546(3) 0.220(3) 0.9544(17) 0.120(2) Uani 0.39 1 d PD A 2
H27C H 0.5772 0.2854 0.9498 0.144 Uiso 0.39 1 calc PR A 2
H27D H 0.5945 0.1698 0.972 0.144 Uiso 0.39 1 calc PR A 2
C26B C 0.422(3) 0.218(2) 1.0064(19) 0.120(2) Uani 0.39 1 d PD A 2
H26C H 0.3816 0.2679 0.9825 0.144 Uiso 0.39 1 calc PR A 2
H26D H 0.4202 0.2439 1.0569 0.144 Uiso 0.39 1 calc PR A 2
B2 B 0.0504(8) 0.6184(8) 0.6975(6) 0.053(3) Uani 1 1 d . . .
C123 C 0.0719(9) 0.6546(8) 0.6066(5) 0.0741(17) Uani 0.43 1 d PD D 1
H123 H -0.0037 0.682 0.6087 0.089 Uiso 0.43 1 calc PR D 1
C124 C 0.086(2) 0.5680(11) 0.5495(9) 0.0741(17) Uani 0.43 1 d PD D 1
H12G H 0.1578 0.5322 0.5445 0.089 Uiso 0.43 1 calc PR D 1
H12H H 0.0268 0.5214 0.5732 0.089 Uiso 0.43 1 calc PR D 1
C125 C 0.0814(19) 0.5997(16) 0.4659(10) 0.0741(17) Uani 0.43 1 d PD D 1
H12I H 0.1101 0.5445 0.4309 0.089 Uiso 0.43 1 calc PR D 1
H12J H 0.0035 0.6154 0.4678 0.089 Uiso 0.43 1 calc PR D 1
C126 C 0.151(2) 0.6913(16) 0.4328(11) 0.0741(17) Uani 0.43 1 d PD D 1
H12K H 0.1374 0.716 0.3842 0.089 Uiso 0.43 1 calc PR D 1
H12L H 0.2312 0.6716 0.4202 0.089 Uiso 0.43 1 calc PR D 1
C127 C 0.123(2) 0.7756(12) 0.4918(10) 0.0741(17) Uani 0.43 1 d PD D 1
H12M H 0.0452 0.7996 0.5006 0.089 Uiso 0.43 1 calc PR D 1
H12N H 0.1712 0.831 0.4694 0.089 Uiso 0.43 1 calc PR D 1
C128 C 0.1394(18) 0.7404(14) 0.5715(10) 0.0741(17) Uani 0.43 1 d PD D 1
H12O H 0.2186 0.7222 0.5636 0.089 Uiso 0.43 1 calc PR D 1
H12P H 0.1178 0.7951 0.6077 0.089 Uiso 0.43 1 calc PR D 1
C223 C 0.0719(9) 0.6546(8) 0.6066(5) 0.0741(17) Uani 0.57 1 d P D 2
H223 H -0.0055 0.6396 0.6099 0.089 Uiso 0.57 1 calc PR D 2
C224 C 0.1146(18) 0.6005(15) 0.5401(10) 0.0741(17) Uani 0.57 1 d P D 2
H22E H 0.0523 0.5651 0.5341 0.089 Uiso 0.57 1 calc PR D 2
H22F H 0.1672 0.5497 0.5515 0.089 Uiso 0.57 1 calc PR D 2
C225 C 0.1781(15) 0.6507(15) 0.4545(9) 0.0741(17) Uani 0.57 1 d P D 2
H22G H 0.2549 0.6648 0.4512 0.089 Uiso 0.57 1 calc PR D 2
H22H H 0.1811 0.6051 0.4132 0.089 Uiso 0.57 1 calc PR D 2
C226 C 0.1150(16) 0.7442(15) 0.4438(10) 0.0741(17) Uani 0.57 1 d P D 2
H22I H 0.1566 0.7774 0.3942 0.089 Uiso 0.57 1 calc PR D 2
H22J H 0.0428 0.7272 0.4391 0.089 Uiso 0.57 1 calc PR D 2
C227 C 0.0940(16) 0.8144(15) 0.5065(9) 0.0741(17) Uani 0.57 1 d P D 2
H22K H 0.1643 0.8449 0.5025 0.089 Uiso 0.57 1 calc PR D 2
H22L H 0.0412 0.8674 0.4987 0.089 Uiso 0.57 1 calc PR D 2
C228 C 0.0493(16) 0.7702(14) 0.5851(9) 0.0741(17) Uani 0.57 1 d P D 2
H22M H -0.0321 0.782 0.6004 0.089 Uiso 0.57 1 calc PR D 2
H22N H 0.0758 0.8089 0.6198 0.089 Uiso 0.57 1 calc PR D 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.041(5) 0.046(5) 0.055(6) 0.015(4) -0.019(4) -0.009(4)
C2 0.077(6) 0.032(5) 0.059(6) 0.005(4) -0.036(5) -0.026(4)
C3 0.091(7) 0.028(5) 0.043(5) -0.013(4) -0.014(5) -0.003(5)
C4 0.086(7) 0.031(5) 0.042(5) -0.009(4) 0.006(5) -0.018(5)
C5 0.062(6) 0.059(6) 0.061(7) -0.017(5) 0.012(5) -0.019(5)
C6 0.052(5) 0.087(7) 0.042(5) -0.004(5) -0.004(4) -0.029(5)
C7 0.045(5) 0.074(7) 0.073(7) 0.037(6) -0.015(5) -0.015(5)
C8 0.138(10) 0.037(6) 0.048(6) -0.014(5) 0.035(6) -0.014(6)
C9 0.196(14) 0.050(7) 0.087(9) -0.008(7) 0.076(9) -0.001(8)
C10 0.163(11) 0.035(6) 0.056(7) -0.009(5) 0.035(7) -0.014(6)
C11 0.081(6) 0.034(5) 0.022(4) 0.003(4) -0.010(4) -0.006(4)
C12 0.097(7) 0.032(5) 0.025(5) -0.005(4) -0.004(5) 0.008(5)
C13 0.071(6) 0.043(5) 0.049(6) 0.014(5) 0.002(5) -0.006(5)
C14 0.061(6) 0.037(5) 0.050(6) 0.017(4) -0.011(5) -0.006(4)
C15 0.056(5) 0.028(4) 0.038(5) 0.001(4) -0.009(4) -0.004(4)
C16 0.069(6) 0.037(5) 0.042(5) 0.002(4) -0.014(4) -0.011(4)
C17A 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C18A 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C19A 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C20A 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C21A 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C22A 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C17B 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C18B 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C19B 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C20B 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C21B 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C22B 0.078(4) 0.089(5) 0.167(7) -0.041(5) -0.046(4) -0.013(4)
C101 0.038(4) 0.046(5) 0.043(5) -0.015(4) 0.000(4) -0.017(4)
C102 0.045(5) 0.048(5) 0.041(5) -0.003(4) -0.009(4) -0.006(4)
C103 0.020(4) 0.042(5) 0.046(5) -0.001(4) -0.005(3) -0.003(3)
C104 0.024(4) 0.032(4) 0.033(4) 0.001(4) 0.000(3) -0.010(3)
C105 0.035(4) 0.025(4) 0.041(5) 0.012(4) -0.001(4) -0.006(3)
C106 0.047(5) 0.026(4) 0.049(5) -0.012(4) -0.016(4) 0.006(4)
C107 0.070(6) 0.058(6) 0.058(6) -0.023(5) -0.003(5) -0.013(5)
C108 0.034(4) 0.042(5) 0.032(4) 0.000(4) 0.002(3) 0.001(4)
C109 0.068(6) 0.043(5) 0.054(6) -0.001(5) 0.027(5) -0.018(5)
C110 0.075(6) 0.041(5) 0.047(5) -0.006(4) 0.007(5) -0.009(5)
C111 0.039(4) 0.030(4) 0.031(4) 0.002(3) -0.008(4) -0.004(3)
C112 0.050(5) 0.030(4) 0.031(4) 0.000(4) 0.004(4) -0.007(4)
C113 0.033(4) 0.035(5) 0.043(5) -0.006(4) 0.006(4) 0.000(4)
C114 0.029(4) 0.041(5) 0.041(5) -0.002(4) -0.004(4) 0.008(4)
C115 0.034(4) 0.028(4) 0.030(4) -0.002(3) 0.002(3) 0.005(3)
C116 0.037(4) 0.040(5) 0.035(5) 0.002(4) -0.004(4) 0.017(4)
C117 0.048(2) 0.212(7) 0.116(5) -0.031(5) -0.017(3) -0.025(3)
C118 0.048(2) 0.212(7) 0.116(5) -0.031(5) -0.017(3) -0.025(3)
C119 0.048(2) 0.212(7) 0.116(5) -0.031(5) -0.017(3) -0.025(3)
C120 0.048(2) 0.212(7) 0.116(5) -0.031(5) -0.017(3) -0.025(3)
C121 0.048(2) 0.212(7) 0.116(5) -0.031(5) -0.017(3) -0.025(3)
C122 0.048(2) 0.212(7) 0.116(5) -0.031(5) -0.017(3) -0.025(3)
N1 0.070(5) 0.023(3) 0.022(3) -0.001(3) -0.003(3) -0.003(3)
N2 0.031(3) 0.029(3) 0.031(4) 0.004(3) -0.003(3) -0.002(3)
Cl1 0.1056(18) 0.0353(12) 0.0467(13) 0.0127(10) -0.0335(13) -0.0254(12)
Cl2 0.1087(19) 0.0350(12) 0.0362(12) -0.0060(9) -0.0184(12) -0.0252(12)
Cl3 0.0326(9) 0.0320(10) 0.0403(11) -0.0022(9) -0.0129(8) 0.0031(8)
Cl4 0.0408(10) 0.0280(10) 0.0364(11) 0.0063(8) -0.0066(8) 0.0001(8)
Ru1 0.0655(5) 0.0286(4) 0.0252(4) -0.0008(3) -0.0088(3) -0.0158(3)
Ru2 0.0267(3) 0.0256(3) 0.0278(3) 0.0011(3) -0.0030(3) -0.0008(2)
B1 0.109(9) 0.043(6) 0.054(7) 0.015(5) -0.040(7) -0.040(6)
C23A 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C24A 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C25A 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C28A 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C27A 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C26A 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C23B 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C24B 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C25B 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C28B 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C27B 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
C26B 0.179(6) 0.122(6) 0.095(5) -0.016(4) -0.086(5) -0.028(5)
B2 0.045(6) 0.072(7) 0.040(6) -0.003(5) -0.018(5) 0.031(5)
C123 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C124 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C125 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C126 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C127 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C128 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C223 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C224 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C225 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C226 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C227 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)
C228 0.088(4) 0.096(5) 0.034(3) -0.008(3) -0.019(3) 0.028(3)

#----------------------------------------------------------------------------#
# 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 C6 1.387(11) . ?
C1 C2 1.414(11) . ?
C1 C7 1.496(10) . ?
C1 Ru1 2.193(8) . ?
C2 C3 1.394(11) . ?
C2 Ru1 2.177(8) . ?
C3 C4 1.443(11) . ?
C3 Ru1 2.166(8) . ?
C4 C5 1.383(13) . ?
C4 C8 1.510(12) . ?
C4 Ru1 2.195(8) . ?
C5 C6 1.405(12) . ?
C5 Ru1 2.143(9) . ?
C6 Ru1 2.122(9) . ?
C8 C9 1.510(14) . ?
C8 C10 1.533(12) . ?
C11 N1 1.354(9) . ?
C11 C12 1.386(11) . ?
C12 C13 1.362(12) . ?
C13 C14 1.366(12) . ?
C14 C15 1.396(10) . ?
C15 N1 1.355(9) . ?
C15 C16 1.485(11) . ?
C16 B1 1.645(12) . ?
C17A C18A 1.495(10) . ?
C17A C22A 1.568(10) . ?
C17A B1 1.641(16) . ?
C18A C19A 1.555(10) . ?
C19A C20A 1.561(10) . ?
C20A C21A 1.540(10) . ?
C21A C22A 1.548(10) . ?
C18B C19B 1.50(3) . ?
C19B C20B 1.549(10) . ?
C20B C21B 1.36(3) . ?
C21B C22B 1.44(3) . ?
C101 C106 1.402(11) . ?
C101 C102 1.411(11) . ?
C101 C107 1.492(10) . ?
C101 Ru2 2.206(7) . ?
C102 C103 1.419(10) . ?
C102 Ru2 2.131(8) . ?
C103 C104 1.390(10) . ?
C103 Ru2 2.157(7) . ?
C104 C105 1.434(10) . ?
C104 C108 1.516(10) . ?
C104 Ru2 2.194(6) . ?
C105 C106 1.423(10) . ?
C105 Ru2 2.175(7) . ?
C106 Ru2 2.146(7) . ?
C108 C109 1.528(10) . ?
C108 C110 1.533(10) . ?
C111 N2 1.352(8) . ?
C111 C112 1.387(9) . ?
C112 C113 1.369(10) . ?
C113 C114 1.379(10) . ?
C114 C115 1.394(9) . ?
C115 N2 1.352(8) . ?
C115 C116 1.484(10) . ?
C116 B2 1.621(13) . ?
C117 C118 1.522(9) . ?
C117 C122 1.544(8) . ?
C117 B2 1.608(16) . ?
C118 C119 1.543(8) . ?
C119 C120 1.511(8) . ?
C120 C121 1.510(9) . ?
C121 C122 1.488(8) . ?
N1 Ru1 2.125(6) . ?
N2 Ru2 2.128(5) . ?
Cl1 B1 2.156(11) . ?
Cl1 Ru1 2.419(2) . ?
Cl2 Ru1 2.394(2) . ?
Cl3 B2 2.103(9) . ?
Cl3 Ru2 2.4190(19) . ?
Cl4 Ru2 2.3990(18) . ?
B1 C23A 1.655(16) . ?
C23A C24A 1.500(7) . ?
C23A C28A 1.539(7) . ?
C24A C25A 1.511(7) . ?
C25A C26A 1.487(9) . ?
C28A C27A 1.565(9) . ?
C27A C26A 1.503(10) . ?
C28B C27B 1.47(4) . ?
C27B C26B 1.535(10) . ?
B2 C123 1.603(13) . ?
C123 C128 1.457(10) . ?
C123 C124 1.549(10) . ?
C124 C125 1.538(10) . ?
C125 C126 1.528(10) . ?
C126 C127 1.532(10) . ?
C127 C128 1.536(10) . ?
C224 C225 1.61(2) . ?
C225 C226 1.47(2) . ?
C226 C227 1.45(2) . ?
C227 C228 1.44(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.5(8) . . ?
C6 C1 C7 122.1(8) . . ?
C2 C1 C7 119.1(7) . . ?
C6 C1 Ru1 68.5(5) . . ?
C2 C1 Ru1 70.5(5) . . ?
C7 C1 Ru1 126.9(6) . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 Ru1 70.8(4) . . ?
C1 C2 Ru1 71.7(5) . . ?
C2 C3 C4 123.3(8) . . ?
C2 C3 Ru1 71.7(5) . . ?
C4 C3 Ru1 71.8(5) . . ?
C5 C4 C3 115.5(8) . . ?
C5 C4 C8 124.6(9) . . ?
C3 C4 C8 119.8(9) . . ?
C5 C4 Ru1 69.4(5) . . ?
C3 C4 Ru1 69.6(5) . . ?
C8 C4 Ru1 129.7(7) . . ?
C4 C5 C6 121.9(9) . . ?
C4 C5 Ru1 73.5(6) . . ?
C6 C5 Ru1 70.0(5) . . ?
C1 C6 C5 121.9(9) . . ?
C1 C6 Ru1 74.1(5) . . ?
C5 C6 Ru1 71.6(6) . . ?
C9 C8 C4 109.3(9) . . ?
C9 C8 C10 110.0(9) . . ?
C4 C8 C10 113.6(8) . . ?
N1 C11 C12 121.5(8) . . ?
C13 C12 C11 120.4(8) . . ?
C12 C13 C14 117.4(8) . . ?
C13 C14 C15 122.4(9) . . ?
N1 C15 C14 119.0(7) . . ?
N1 C15 C16 121.8(7) . . ?
C14 C15 C16 119.1(8) . . ?
C15 C16 B1 117.8(7) . . ?
C18A C17A C22A 108.1(16) . . ?
C18A C17A B1 120.3(11) . . ?
C22A C17A B1 120.7(12) . . ?
C17A C18A C19A 112.1(18) . . ?
C18A C19A C20A 120.0(19) . . ?
C21A C20A C19A 108(2) . . ?
C20A C21A C22A 109(2) . . ?
C21A C22A C17A 121.7(16) . . ?
C18B C19B C20B 108.7(15) . . ?
C21B C20B C19B 106.9(18) . . ?
C20B C21B C22B 119.1(19) . . ?
C106 C101 C102 117.5(7) . . ?
C106 C101 C107 119.1(8) . . ?
C102 C101 C107 123.0(8) . . ?
C106 C101 Ru2 68.9(4) . . ?
C102 C101 Ru2 68.2(4) . . ?
C107 C101 Ru2 128.6(5) . . ?
C101 C102 C103 122.1(8) . . ?
C101 C102 Ru2 73.9(5) . . ?
C103 C102 Ru2 71.6(4) . . ?
C104 C103 C102 120.5(7) . . ?
C104 C103 Ru2 72.8(4) . . ?
C102 C103 Ru2 69.7(4) . . ?
C103 C104 C105 118.0(7) . . ?
C103 C104 C108 122.9(7) . . ?
C105 C104 C108 119.1(7) . . ?
C103 C104 Ru2 69.9(4) . . ?
C105 C104 Ru2 70.1(4) . . ?
C108 C104 Ru2 128.5(5) . . ?
C106 C105 C104 120.8(7) . . ?
C106 C105 Ru2 69.7(4) . . ?
C104 C105 Ru2 71.6(4) . . ?
C101 C106 C105 120.7(7) . . ?
C101 C106 Ru2 73.6(4) . . ?
C105 C106 Ru2 71.9(4) . . ?
C104 C108 C109 109.2(6) . . ?
C104 C108 C110 114.2(6) . . ?
C109 C108 C110 110.5(6) . . ?
N2 C111 C112 122.8(7) . . ?
C113 C112 C111 119.3(7) . . ?
C112 C113 C114 118.3(7) . . ?
C113 C114 C115 120.8(7) . . ?
N2 C115 C114 120.5(7) . . ?
N2 C115 C116 118.7(6) . . ?
C114 C115 C116 120.7(7) . . ?
C115 C116 B2 119.9(7) . . ?
C118 C117 C122 108.8(9) . . ?
C118 C117 B2 117.7(9) . . ?
C122 C117 B2 108.8(9) . . ?
C117 C118 C119 110.5(9) . . ?
C120 C119 C118 109.5(9) . . ?
C121 C120 C119 111.8(10) . . ?
C122 C121 C120 111.6(10) . . ?
C121 C122 C117 111.7(9) . . ?
C11 N1 C15 119.2(7) . . ?
C11 N1 Ru1 116.8(6) . . ?
C15 N1 Ru1 123.9(5) . . ?
C115 N2 C111 118.3(6) . . ?
C115 N2 Ru2 125.5(5) . . ?
C111 N2 Ru2 116.1(5) . . ?
B1 Cl1 Ru1 111.0(3) . . ?
B2 Cl3 Ru2 110.0(3) . . ?
C6 Ru1 N1 112.5(3) . . ?
C6 Ru1 C5 38.5(3) . . ?
N1 Ru1 C5 150.0(3) . . ?
C6 Ru1 C3 79.7(3) . . ?
N1 Ru1 C3 124.5(3) . . ?
C5 Ru1 C3 67.4(3) . . ?
C6 Ru1 C2 68.0(3) . . ?
N1 Ru1 C2 94.8(3) . . ?
C5 Ru1 C2 80.9(3) . . ?
C3 Ru1 C2 37.5(3) . . ?
C6 Ru1 C1 37.4(3) . . ?
N1 Ru1 C1 90.0(3) . . ?
C5 Ru1 C1 68.5(3) . . ?
C3 Ru1 C1 67.4(3) . . ?
C2 Ru1 C1 37.7(3) . . ?
C6 Ru1 C4 68.7(3) . . ?
N1 Ru1 C4 163.1(3) . . ?
C5 Ru1 C4 37.1(3) . . ?
C3 Ru1 C4 38.6(3) . . ?
C2 Ru1 C4 69.6(3) . . ?
C1 Ru1 C4 81.6(3) . . ?
C6 Ru1 Cl2 93.4(3) . . ?
N1 Ru1 Cl2 86.34(17) . . ?
C5 Ru1 Cl2 88.3(3) . . ?
C3 Ru1 Cl2 148.8(2) . . ?
C2 Ru1 Cl2 160.4(2) . . ?
C1 Ru1 Cl2 122.8(2) . . ?
C4 Ru1 Cl2 110.6(2) . . ?
C6 Ru1 Cl1 159.8(2) . . ?
N1 Ru1 Cl1 87.52(18) . . ?
C5 Ru1 Cl1 121.4(3) . . ?
C3 Ru1 Cl1 91.2(2) . . ?
C2 Ru1 Cl1 114.6(2) . . ?
C1 Ru1 Cl1 151.8(2) . . ?
C4 Ru1 Cl1 93.0(3) . . ?
Cl2 Ru1 Cl1 85.00(8) . . ?
N2 Ru2 C102 113.8(3) . . ?
N2 Ru2 C106 93.2(3) . . ?
C102 Ru2 C106 68.4(3) . . ?
N2 Ru2 C103 151.7(3) . . ?
C102 Ru2 C103 38.7(3) . . ?
C106 Ru2 C103 81.8(3) . . ?
N2 Ru2 C105 122.8(2) . . ?
C102 Ru2 C105 80.6(3) . . ?
C106 Ru2 C105 38.5(3) . . ?
C103 Ru2 C105 67.9(3) . . ?
N2 Ru2 C104 161.1(2) . . ?
C102 Ru2 C104 68.6(3) . . ?
C106 Ru2 C104 69.8(3) . . ?
C103 Ru2 C104 37.2(3) . . ?
C105 Ru2 C104 38.3(3) . . ?
N2 Ru2 C101 90.0(2) . . ?
C102 Ru2 C101 37.9(3) . . ?
C106 Ru2 C101 37.6(3) . . ?
C103 Ru2 C101 69.2(3) . . ?
C105 Ru2 C101 68.2(3) . . ?
C104 Ru2 C101 81.6(3) . . ?
N2 Ru2 Cl4 87.12(16) . . ?
C102 Ru2 Cl4 91.9(2) . . ?
C106 Ru2 Cl4 158.7(2) . . ?
C103 Ru2 Cl4 87.9(2) . . ?
C105 Ru2 Cl4 149.71(19) . . ?
C104 Ru2 Cl4 111.68(19) . . ?
C101 Ru2 Cl4 121.2(2) . . ?
N2 Ru2 Cl3 88.69(17) . . ?
C102 Ru2 Cl3 157.3(2) . . ?
C106 Ru2 Cl3 115.6(2) . . ?
C103 Ru2 Cl3 118.6(2) . . ?
C105 Ru2 Cl3 90.1(2) . . ?
C104 Ru2 Cl3 91.21(19) . . ?
C101 Ru2 Cl3 152.9(2) . . ?
Cl4 Ru2 Cl3 85.74(7) . . ?
C17A B1 C16 113.2(9) . . ?
C17A B1 C23A 126.5(10) . . ?
C16 B1 C23A 107.5(8) . . ?
C17A B1 Cl1 103.7(6) . . ?
C16 B1 Cl1 99.7(6) . . ?
C23A B1 Cl1 102.0(7) . . ?
C24A C23A C28A 119.7(10) . . ?
C24A C23A B1 119.7(9) . . ?
C28A C23A B1 116.4(10) . . ?
C23A C24A C25A 111.6(9) . . ?
C26A C25A C24A 124.6(12) . . ?
C23A C28A C27A 110.9(12) . . ?
C26A C27A C28A 119.2(17) . . ?
C25A C26A C27A 102.8(14) . . ?
C28B C27B C26B 96(2) . . ?
C123 B2 C117 111.9(9) . . ?
C123 B2 C116 115.2(8) . . ?
C117 B2 C116 118.9(8) . . ?
C123 B2 Cl3 103.1(6) . . ?
C117 B2 Cl3 103.3(6) . . ?
C116 B2 Cl3 101.6(5) . . ?
C128 C123 C124 114.1(13) . . ?
C128 C123 B2 121.9(10) . . ?
C124 C123 B2 114.2(10) . . ?
C125 C124 C123 115.5(13) . . ?
C126 C125 C124 111.2(17) . . ?
C125 C126 C127 111.9(17) . . ?
C126 C127 C128 112.0(15) . . ?
C123 C128 C127 111.5(13) . . ?
C226 C225 C224 108.4(14) . . ?
C227 C226 C225 115.4(15) . . ?
C228 C227 C226 114.2(17) . . ?

# Attachment 'publijvo26corr.cif'
data_2
_database_code_depnum_ccdc_archive 'CCDC 635561'
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C36 H56 B2 N2'
_chemical_formula_sum            'C36 H56 B2 N2'
_chemical_formula_weight         538.45
_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                   14.2973(8)
_cell_length_b                   10.1773(5)
_cell_length_c                   21.9682(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.2812(44)
_cell_angle_gamma                90
_cell_volume                     3170.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5889
_cell_measurement_theta_min      2.8901
_cell_measurement_theta_max      32.0287
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.991

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       \w-\f
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_number            19717
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             5572
_reflns_number_gt                4250
_reflns_threshold_expression     >2\s(I)

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

_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+1.6246P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5572
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.061
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
# 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'
B B 0.0013 0.0007 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42621(15) 0.1138(2) 0.88156(10) 0.0222(5) Uani 1 1 d . . .
H1 H 0.4678 0.1014 0.9172 0.027 Uiso 1 1 calc R . .
C2 C 0.35088(15) 0.1956(2) 0.88458(10) 0.0257(5) Uani 1 1 d . . .
H2 H 0.3424 0.2382 0.9209 0.031 Uiso 1 1 calc R . .
C3 C 0.28770(15) 0.2131(2) 0.83209(10) 0.0259(5) Uani 1 1 d . . .
H3 H 0.2358 0.2682 0.8321 0.031 Uiso 1 1 calc R . .
C4 C 0.30386(14) 0.1469(2) 0.77998(10) 0.0222(5) Uani 1 1 d . . .
H4 H 0.2613 0.1567 0.7446 0.027 Uiso 1 1 calc R . .
C5 C 0.38243(14) 0.0651(2) 0.77825(9) 0.0173(4) Uani 1 1 d . . .
C6 C 0.39478(14) 0.0017(2) 0.71881(9) 0.0181(4) Uani 1 1 d . . .
H6A H 0.3326 -0.0077 0.6958 0.022 Uiso 1 1 calc R . .
H6B H 0.4186 -0.0863 0.7279 0.022 Uiso 1 1 calc R . .
C7A C 0.62364(14) 0.0238(2) 0.88372(9) 0.0203(5) Uani 0.69 1 d P A 1
H7A H 0.6784 -0.0277 0.8751 0.024 Uiso 0.69 1 calc PR A 1
C8A C 0.64671(15) 0.1627(2) 0.86150(10) 0.0224(5) Uani 0.69 1 d P A 1
H8A1 H 0.6413 0.1631 0.817 0.027 Uiso 0.69 1 calc PR A 1
H8A2 H 0.6011 0.2247 0.8738 0.027 Uiso 0.69 1 calc PR A 1
C9A C 0.7441(3) 0.2062(4) 0.88720(17) 0.0284(9) Uani 0.69 1 d P A 1
H9A1 H 0.7553 0.2945 0.8732 0.034 Uiso 0.69 1 calc PR A 1
H9A2 H 0.7904 0.1482 0.8726 0.034 Uiso 0.69 1 calc PR A 1
C10A C 0.7551(2) 0.2036(4) 0.95804(15) 0.0312(7) Uani 0.69 1 d P A 1
H10A H 0.8193 0.2269 0.9741 0.037 Uiso 0.69 1 calc PR A 1
H10B H 0.7132 0.2681 0.9726 0.037 Uiso 0.69 1 calc PR A 1
C11A C 0.7322(2) 0.0682(4) 0.98121(15) 0.0307(7) Uani 0.69 1 d P A 1
H11A H 0.7359 0.0701 1.0256 0.037 Uiso 0.69 1 calc PR A 1
H11B H 0.7784 0.0055 0.9703 0.037 Uiso 0.69 1 calc PR A 1
C12A C 0.6337(2) 0.0239(3) 0.95384(13) 0.0232(6) Uani 0.69 1 d P A 1
H12A H 0.5871 0.0825 0.9675 0.028 Uiso 0.69 1 calc PR A 1
H12B H 0.6219 -0.0638 0.9684 0.028 Uiso 0.69 1 calc PR A 1
C7B C 0.62364(14) 0.0238(2) 0.88372(9) 0.0203(5) Uani 0.31 1 d P A 2
H7B H 0.5993 0.0412 0.9227 0.024 Uiso 0.31 1 calc PR A 2
C8B C 0.64671(15) 0.1627(2) 0.86150(10) 0.0224(5) Uani 0.31 1 d P A 2
H8B1 H 0.589 0.2138 0.8555 0.027 Uiso 0.31 1 calc PR A 2
H8B2 H 0.6701 0.1553 0.8221 0.027 Uiso 0.31 1 calc PR A 2
C9B C 0.7235(7) 0.2406(10) 0.9082(4) 0.0284(9) Uani 0.31 1 d P A 2
H9B1 H 0.7408 0.3211 0.8888 0.034 Uiso 0.31 1 calc PR A 2
H9B2 H 0.6953 0.2646 0.9445 0.034 Uiso 0.31 1 calc PR A 2
C10B C 0.8087(5) 0.1634(8) 0.9267(4) 0.0312(7) Uani 0.31 1 d P A 2
H10C H 0.8487 0.2109 0.9582 0.037 Uiso 0.31 1 calc PR A 2
H10D H 0.8432 0.1535 0.8917 0.037 Uiso 0.31 1 calc PR A 2
C11B C 0.7881(5) 0.0271(8) 0.9511(3) 0.0307(7) Uani 0.31 1 d P A 2
H11C H 0.7617 0.0359 0.9895 0.037 Uiso 0.31 1 calc PR A 2
H11D H 0.8463 -0.0225 0.959 0.037 Uiso 0.31 1 calc PR A 2
C12B C 0.7180(5) -0.0469(7) 0.9042(3) 0.0232(6) Uani 0.31 1 d P A 2
H12C H 0.7043 -0.1312 0.9217 0.028 Uiso 0.31 1 calc PR A 2
H12D H 0.7486 -0.0643 0.868 0.028 Uiso 0.31 1 calc PR A 2
C13A C 0.49212(16) -0.1751(2) 0.87966(10) 0.0262(5) Uani 0.73 1 d P A 1
H13A H 0.4769 -0.1369 0.9182 0.031 Uiso 0.73 1 calc PR A 1
C14A C 0.3952(3) -0.2317(6) 0.8469(3) 0.0217(10) Uani 0.73 1 d P A 1
H14A H 0.3512 -0.1599 0.8375 0.026 Uiso 0.73 1 calc PR A 1
H14B H 0.4057 -0.2727 0.8085 0.026 Uiso 0.73 1 calc PR A 1
C15A C 0.3521(2) -0.3320(3) 0.88661(14) 0.0289(7) Uani 0.73 1 d P A 1
H15A H 0.3321 -0.2877 0.9219 0.035 Uiso 0.73 1 calc PR A 1
H15B H 0.2967 -0.3702 0.8632 0.035 Uiso 0.73 1 calc PR A 1
C16A C 0.4205(2) -0.4408(3) 0.90869(15) 0.0312(7) Uani 0.73 1 d P A 1
H16A H 0.4322 -0.4948 0.874 0.037 Uiso 0.73 1 calc PR A 1
H16B H 0.3925 -0.4962 0.9375 0.037 Uiso 0.73 1 calc PR A 1
C17A C 0.5137(2) -0.3863(3) 0.93970(14) 0.0270(7) Uani 0.73 1 d P A 1
H17A H 0.558 -0.4579 0.9491 0.032 Uiso 0.73 1 calc PR A 1
H17B H 0.5038 -0.3445 0.978 0.032 Uiso 0.73 1 calc PR A 1
C18A C 0.5555(2) -0.2862(3) 0.89847(13) 0.0213(6) Uani 0.73 1 d P A 1
H18A H 0.6138 -0.2521 0.9201 0.026 Uiso 0.73 1 calc PR A 1
H18B H 0.5708 -0.3308 0.862 0.026 Uiso 0.73 1 calc PR A 1
C13B C 0.49212(16) -0.1751(2) 0.87966(10) 0.0262(5) Uani 0.27 1 d P A 2
H13B H 0.5448 -0.2358 0.8774 0.031 Uiso 0.27 1 calc PR A 2
C14B C 0.4214(11) -0.2540(18) 0.8458(9) 0.0217(10) Uani 0.27 1 d P A 2
H14C H 0.4408 -0.272 0.8059 0.026 Uiso 0.27 1 calc PR A 2
H14D H 0.3636 -0.2032 0.839 0.026 Uiso 0.27 1 calc PR A 2
C15B C 0.3993(7) -0.3858(10) 0.8752(4) 0.0289(7) Uani 0.27 1 d P A 2
H15C H 0.3406 -0.4207 0.8545 0.035 Uiso 0.27 1 calc PR A 2
H15D H 0.449 -0.4484 0.8704 0.035 Uiso 0.27 1 calc PR A 2
C16B C 0.3913(6) -0.3680(9) 0.9423(4) 0.0312(7) Uani 0.27 1 d P A 2
H16C H 0.3821 -0.4531 0.9606 0.037 Uiso 0.27 1 calc PR A 2
H16D H 0.3365 -0.3144 0.9468 0.037 Uiso 0.27 1 calc PR A 2
C17B C 0.4778(6) -0.3037(8) 0.9764(4) 0.0270(7) Uani 0.27 1 d P A 2
H17C H 0.5317 -0.3615 0.9758 0.032 Uiso 0.27 1 calc PR A 2
H17D H 0.4682 -0.2897 1.0188 0.032 Uiso 0.27 1 calc PR A 2
C18B C 0.4980(6) -0.1723(8) 0.9471(3) 0.0213(6) Uani 0.27 1 d P A 2
H18C H 0.4535 -0.1077 0.9586 0.026 Uiso 0.27 1 calc PR A 2
H18D H 0.5607 -0.1436 0.9638 0.026 Uiso 0.27 1 calc PR A 2
C19 C 0.57195(15) -0.1126(2) 0.77982(9) 0.0204(5) Uani 1 1 d . A .
H19A H 0.6125 -0.1868 0.7923 0.025 Uiso 1 1 calc R . .
H19B H 0.517 -0.1477 0.7546 0.025 Uiso 1 1 calc R . .
C20 C 0.62317(14) -0.0297(2) 0.73909(9) 0.0189(5) Uani 1 1 d . . .
C21 C 0.72177(15) -0.0366(2) 0.74575(10) 0.0274(5) Uani 1 1 d . . .
H21 H 0.7524 -0.0924 0.7753 0.033 Uiso 1 1 calc R . .
C22 C 0.77442(15) 0.0359(2) 0.71028(11) 0.0314(6) Uani 1 1 d . . .
H22 H 0.8399 0.0314 0.716 0.038 Uiso 1 1 calc R . .
C23 C 0.72757(15) 0.1164(2) 0.66553(10) 0.0253(5) Uani 1 1 d . . .
H23 H 0.7608 0.1666 0.6401 0.03 Uiso 1 1 calc R . .
C24 C 0.63183(14) 0.1203(2) 0.65968(9) 0.0204(5) Uani 1 1 d . . .
H24 H 0.6009 0.174 0.6293 0.025 Uiso 1 1 calc R . .
C25 C 0.44077(14) 0.2311(2) 0.67149(9) 0.0184(5) Uani 1 1 d . . .
H25 H 0.3742 0.2355 0.6778 0.022 Uiso 1 1 calc R . .
C26 C 0.49157(14) 0.3086(2) 0.72622(9) 0.0198(5) Uani 1 1 d . . .
H26A H 0.4886 0.2588 0.7636 0.024 Uiso 1 1 calc R . .
H26B H 0.5575 0.3183 0.7208 0.024 Uiso 1 1 calc R . .
C27 C 0.44899(16) 0.4443(2) 0.73326(10) 0.0257(5) Uani 1 1 d . . .
H27A H 0.3849 0.4349 0.7427 0.031 Uiso 1 1 calc R . .
H27B H 0.4851 0.4901 0.7672 0.031 Uiso 1 1 calc R . .
C28 C 0.44883(17) 0.5250(2) 0.67485(11) 0.0318(6) Uani 1 1 d . . .
H28A H 0.416 0.6072 0.6791 0.038 Uiso 1 1 calc R . .
H28B H 0.5132 0.5454 0.6687 0.038 Uiso 1 1 calc R . .
C29 C 0.40093(17) 0.4505(2) 0.61937(11) 0.0314(6) Uani 1 1 d . . .
H29A H 0.4059 0.5011 0.5825 0.038 Uiso 1 1 calc R . .
H29B H 0.3345 0.44 0.6232 0.038 Uiso 1 1 calc R . .
C30 C 0.44547(16) 0.3148(2) 0.61330(10) 0.0260(5) Uani 1 1 d . . .
H30A H 0.5108 0.3253 0.6065 0.031 Uiso 1 1 calc R . .
H30B H 0.4125 0.2696 0.578 0.031 Uiso 1 1 calc R . .
C31 C 0.44718(14) -0.0026(2) 0.60531(9) 0.0175(4) Uani 1 1 d . . .
H31 H 0.4852 0.0452 0.5785 0.021 Uiso 1 1 calc R . .
C32 C 0.34493(14) 0.0019(2) 0.57402(9) 0.0212(5) Uani 1 1 d . . .
H32A H 0.3048 -0.0425 0.6 0.025 Uiso 1 1 calc R . .
H32B H 0.3247 0.0928 0.5701 0.025 Uiso 1 1 calc R . .
C33 C 0.33159(16) -0.0621(2) 0.51052(10) 0.0271(5) Uani 1 1 d . . .
H33A H 0.2654 -0.0597 0.494 0.033 Uiso 1 1 calc R . .
H33B H 0.3666 -0.0129 0.4831 0.033 Uiso 1 1 calc R . .
C34 C 0.36564(16) -0.2038(2) 0.51400(10) 0.0296(6) Uani 1 1 d . . .
H34A H 0.326 -0.2552 0.5378 0.035 Uiso 1 1 calc R . .
H34B H 0.3604 -0.2406 0.473 0.035 Uiso 1 1 calc R . .
C35 C 0.46730(16) -0.2120(2) 0.54353(10) 0.0263(5) Uani 1 1 d . . .
H35A H 0.5077 -0.1697 0.5171 0.032 Uiso 1 1 calc R . .
H35B H 0.4859 -0.3035 0.5479 0.032 Uiso 1 1 calc R . .
C36 C 0.48098(15) -0.1460(2) 0.60656(10) 0.0229(5) Uani 1 1 d . . .
H36A H 0.5474 -0.1487 0.6226 0.027 Uiso 1 1 calc R . .
H36B H 0.4468 -0.1957 0.6343 0.027 Uiso 1 1 calc R . .
N1 N 0.44431(11) 0.04976(17) 0.83016(7) 0.0179(4) Uani 1 1 d . A .
N2 N 0.57837(11) 0.05089(17) 0.69527(7) 0.0168(4) Uani 1 1 d . . .
B1 B 0.53484(17) -0.0528(2) 0.84309(11) 0.0194(5) Uani 1 1 d . . .
B2 B 0.46375(16) 0.0712(2) 0.67254(10) 0.0170(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0259(11) 0.0254(12) 0.0151(11) -0.0018(9) 0.0014(9) -0.0002(9)
C2 0.0306(12) 0.0270(13) 0.0201(11) -0.0058(10) 0.0059(10) 0.0007(10)
C3 0.0214(11) 0.0284(13) 0.0288(12) -0.0009(10) 0.0066(9) 0.0048(9)
C4 0.0181(11) 0.0303(13) 0.0176(11) 0.0034(10) -0.0003(8) -0.0008(9)
C5 0.0180(10) 0.0180(11) 0.0160(11) 0.0021(9) 0.0025(8) -0.0059(8)
C6 0.0203(10) 0.0184(11) 0.0154(10) 0.0001(9) 0.0010(8) -0.0015(9)
C7A 0.0202(11) 0.0232(12) 0.0175(11) 0.0038(9) 0.0022(9) 0.0010(9)
C8A 0.0243(11) 0.0237(12) 0.0185(11) 0.0008(9) 0.0002(9) -0.0024(9)
C9A 0.035(2) 0.029(2) 0.020(2) -0.0048(16) 0.0005(16) -0.0138(17)
C10A 0.0318(18) 0.0362(19) 0.0232(17) -0.0044(14) -0.0060(13) -0.0120(15)
C11A 0.0323(18) 0.0381(19) 0.0190(16) 0.0003(14) -0.0068(12) -0.0046(14)
C12A 0.0290(15) 0.0253(16) 0.0143(14) 0.0025(12) -0.0016(12) -0.0040(12)
C7B 0.0202(11) 0.0232(12) 0.0175(11) 0.0038(9) 0.0022(9) 0.0010(9)
C8B 0.0243(11) 0.0237(12) 0.0185(11) 0.0008(9) 0.0002(9) -0.0024(9)
C9B 0.035(2) 0.029(2) 0.020(2) -0.0048(16) 0.0005(16) -0.0138(17)
C10B 0.0318(18) 0.0362(19) 0.0232(17) -0.0044(14) -0.0060(13) -0.0120(15)
C11B 0.0323(18) 0.0381(19) 0.0190(16) 0.0003(14) -0.0068(12) -0.0046(14)
C12B 0.0290(15) 0.0253(16) 0.0143(14) 0.0025(12) -0.0016(12) -0.0040(12)
C13A 0.0405(13) 0.0241(12) 0.0135(11) 0.0004(9) 0.0012(9) -0.0074(10)
C14A 0.021(3) 0.026(2) 0.0174(12) 0.0039(16) -0.001(2) -0.0023(18)
C15A 0.0286(19) 0.037(2) 0.0197(16) 0.0052(14) -0.0005(14) -0.0126(14)
C16A 0.0425(18) 0.0302(19) 0.0204(16) 0.0065(14) 0.0023(14) -0.0153(15)
C17A 0.0327(16) 0.0248(16) 0.0234(15) 0.0081(12) 0.0028(12) -0.0013(13)
C18A 0.0246(14) 0.0206(15) 0.0182(14) 0.0041(12) 0.0011(11) 0.0018(11)
C13B 0.0405(13) 0.0241(12) 0.0135(11) 0.0004(9) 0.0012(9) -0.0074(10)
C14B 0.021(3) 0.026(2) 0.0174(12) 0.0039(16) -0.001(2) -0.0023(18)
C15B 0.0286(19) 0.037(2) 0.0197(16) 0.0052(14) -0.0005(14) -0.0126(14)
C16B 0.0425(18) 0.0302(19) 0.0204(16) 0.0065(14) 0.0023(14) -0.0153(15)
C17B 0.0327(16) 0.0248(16) 0.0234(15) 0.0081(12) 0.0028(12) -0.0013(13)
C18B 0.0246(14) 0.0206(15) 0.0182(14) 0.0041(12) 0.0011(11) 0.0018(11)
C19 0.0268(11) 0.0167(11) 0.0174(11) 0.0023(9) 0.0014(9) 0.0051(9)
C20 0.0231(11) 0.0185(11) 0.0145(10) -0.0036(9) 0.0002(8) 0.0038(9)
C21 0.0241(12) 0.0315(13) 0.0250(12) 0.0035(10) -0.0038(10) 0.0063(10)
C22 0.0176(11) 0.0401(15) 0.0358(14) -0.0034(12) 0.0012(10) 0.0020(10)
C23 0.0235(11) 0.0295(13) 0.0238(12) -0.0029(10) 0.0062(9) -0.0049(10)
C24 0.0237(11) 0.0213(11) 0.0162(10) 0.0003(9) 0.0018(9) -0.0032(9)
C25 0.0208(10) 0.0185(11) 0.0154(10) 0.0028(9) 0.0007(8) -0.0014(9)
C26 0.0224(11) 0.0177(11) 0.0188(11) 0.0011(9) 0.0001(9) -0.0013(9)
C27 0.0275(12) 0.0192(12) 0.0299(12) -0.0033(10) 0.0013(10) -0.0019(9)
C28 0.0369(13) 0.0181(12) 0.0398(14) 0.0030(11) 0.0022(11) 0.0016(10)
C29 0.0384(14) 0.0211(12) 0.0330(13) 0.0109(11) -0.0027(11) -0.0001(10)
C30 0.0329(12) 0.0235(12) 0.0205(12) 0.0042(10) -0.0011(9) -0.0016(10)
C31 0.0199(10) 0.0187(11) 0.0142(10) 0.0024(9) 0.0036(8) -0.0009(9)
C32 0.0218(11) 0.0250(12) 0.0167(10) 0.0002(9) 0.0024(8) -0.0034(9)
C33 0.0254(12) 0.0366(14) 0.0190(11) -0.0030(10) 0.0017(9) -0.0073(10)
C34 0.0390(14) 0.0314(14) 0.0198(11) -0.0079(10) 0.0097(10) -0.0139(11)
C35 0.0385(13) 0.0206(12) 0.0217(11) -0.0020(10) 0.0103(10) -0.0046(10)
C36 0.0310(12) 0.0195(12) 0.0186(11) 0.0014(9) 0.0049(9) 0.0010(9)
N1 0.0198(9) 0.0193(9) 0.0147(9) 0.0005(7) 0.0027(7) -0.0019(7)
N2 0.0187(9) 0.0193(9) 0.0125(8) -0.0004(7) 0.0020(7) 0.0003(7)
B1 0.0241(12) 0.0189(13) 0.0153(12) 0.0026(10) 0.0024(10) 0.0024(10)
B2 0.0168(11) 0.0178(12) 0.0160(12) 0.0028(10) 0.0002(9) 0.0008(9)

#----------------------------------------------------------------------------#
# 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 1.357(3) . ?
C1 C2 1.369(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.373(3) . ?
C4 C5 1.403(3) . ?
C5 N1 1.361(3) . ?
C5 C6 1.487(3) . ?
C6 B2 1.661(3) . ?
C7A C12A 1.529(3) . ?
C7A C8A 1.545(3) . ?
C7A B1 1.652(3) . ?
C8A C9A 1.502(4) . ?
C9A C10A 1.544(5) . ?
C10A C11A 1.520(5) . ?
C11A C12A 1.527(4) . ?
C9B C10B 1.463(13) . ?
C10B C11B 1.529(11) . ?
C11B C12B 1.540(10) . ?
C13A C18A 1.475(4) . ?
C13A C14A 1.586(6) . ?
C13A B1 1.641(3) . ?
C14A C15A 1.522(7) . ?
C15A C16A 1.516(5) . ?
C16A C17A 1.522(4) . ?
C17A C18A 1.534(4) . ?
C14B C15B 1.54(2) . ?
C15B C16B 1.505(12) . ?
C16B C17B 1.511(11) . ?
C17B C18B 1.527(11) . ?
C19 C20 1.488(3) . ?
C19 B1 1.665(3) . ?
C20 N2 1.361(3) . ?
C20 C21 1.400(3) . ?
C21 C22 1.366(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.359(3) . ?
C24 N2 1.358(3) . ?
C25 C26 1.541(3) . ?
C25 C30 1.545(3) . ?
C25 B2 1.660(3) . ?
C26 C27 1.526(3) . ?
C27 C28 1.523(3) . ?
C28 C29 1.523(3) . ?
C29 C30 1.534(3) . ?
C31 C32 1.535(3) . ?
C31 C36 1.537(3) . ?
C31 B2 1.647(3) . ?
C32 C33 1.529(3) . ?
C33 C34 1.521(3) . ?
C34 C35 1.517(3) . ?
C35 C36 1.529(3) . ?
N1 B1 1.659(3) . ?
N2 B2 1.664(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.5(2) . . ?
C1 C2 C3 118.2(2) . . ?
C4 C3 C2 118.1(2) . . ?
C3 C4 C5 122.3(2) . . ?
N1 C5 C4 118.87(19) . . ?
N1 C5 C6 123.33(18) . . ?
C4 C5 C6 117.78(18) . . ?
C5 C6 B2 119.91(17) . . ?
C12A C7A C8A 108.7(2) . . ?
C12A C7A B1 120.84(19) . . ?
C8A C7A B1 116.17(17) . . ?
C9A C8A C7A 112.1(2) . . ?
C8A C9A C10A 110.2(3) . . ?
C11A C10A C9A 110.7(3) . . ?
C10A C11A C12A 111.3(3) . . ?
C11A C12A C7A 111.2(2) . . ?
C9B C10B C11B 113.2(7) . . ?
C10B C11B C12B 110.3(6) . . ?
C18A C13A C14A 108.6(3) . . ?
C18A C13A B1 117.7(2) . . ?
C14A C13A B1 114.3(3) . . ?
C15A C14A C13A 112.2(4) . . ?
C16A C15A C14A 112.4(3) . . ?
C15A C16A C17A 111.7(3) . . ?
C16A C17A C18A 111.2(2) . . ?
C13A C18A C17A 113.8(2) . . ?
C16B C15B C14B 110.6(10) . . ?
C15B C16B C17B 112.2(7) . . ?
C16B C17B C18B 111.0(7) . . ?
C20 C19 B1 121.85(18) . . ?
N2 C20 C21 118.77(19) . . ?
N2 C20 C19 122.92(18) . . ?
C21 C20 C19 118.30(19) . . ?
C22 C21 C20 122.2(2) . . ?
C21 C22 C23 118.2(2) . . ?
C24 C23 C22 118.3(2) . . ?
N2 C24 C23 124.3(2) . . ?
C26 C25 C30 107.34(17) . . ?
C26 C25 B2 114.71(16) . . ?
C30 C25 B2 121.52(17) . . ?
C27 C26 C25 112.82(17) . . ?
C28 C27 C26 111.16(19) . . ?
C29 C28 C27 110.99(19) . . ?
C28 C29 C30 111.64(19) . . ?
C29 C30 C25 111.25(18) . . ?
C32 C31 C36 108.38(17) . . ?
C32 C31 B2 114.13(16) . . ?
C36 C31 B2 114.07(16) . . ?
C33 C32 C31 113.42(17) . . ?
C34 C33 C32 110.83(18) . . ?
C35 C34 C33 110.90(18) . . ?
C34 C35 C36 111.65(18) . . ?
C35 C36 C31 113.39(17) . . ?
C1 N1 C5 118.04(18) . . ?
C1 N1 B1 112.76(16) . . ?
C5 N1 B1 128.73(17) . . ?
C24 N2 C20 118.13(17) . . ?
C24 N2 B2 111.55(16) . . ?
C20 N2 B2 130.10(17) . . ?
C13A B1 C7A 113.66(17) . . ?
C13A B1 N1 103.31(17) . . ?
C7A B1 N1 109.00(17) . . ?
C13A B1 C19 108.01(18) . . ?
C7A B1 C19 108.61(17) . . ?
N1 B1 C19 114.30(16) . . ?
C31 B2 C25 115.39(16) . . ?
C31 B2 C6 109.00(17) . . ?
C25 B2 C6 107.11(17) . . ?
C31 B2 N2 103.69(15) . . ?
C25 B2 N2 108.15(16) . . ?
C6 B2 N2 113.69(16) . . ?