# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003


data_global

_publ_contact_author_email       SHAPIRO@UIDAHO.EDU

_publ_contact_author_name        'Dr Pamela Shapiro'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_year                    ?
_journal_page_first              ?
_publ_contact_author_address     
;
Dr Pamela Shapiro
Chemistry
University of idaho
Moscow
ID
83844-2343
UNITED STATES OF AMERICA
;

_publ_section_title              
;
Isolation and Structural Characterization of the
First Thermally Robust and Air Stable Cr(4+) Bent-metallocene Complex
;

loop_
_publ_author_name
'Pamela Shapiro'
'Alex Blumenfeld'
'Justin Nairn'
'Piet-Jan Sinnema'
'Brendan Twamley'
;
R.Zehnder
;

#bt438.cif
data_bt438
_database_code_CSD               219696
_chemical_name_common            Me4C2Cp2(BARF)Cr(CN)CNdimep

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H37 B Cr F15 N2'
_chemical_formula_weight         1049.66

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 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   13.975(3)
_cell_length_b                   19.331(4)
_cell_length_c                   16.878(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.30(3)
_cell_angle_gamma                90.00
_cell_volume                     4559.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    83(2)
_cell_measurement_reflns_used    9391
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2132
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8599
_exptl_absorpt_correction_T_max  0.9326
_exptl_absorpt_process_details   'SADABS (SAINT+, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      83(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <0.01
_diffrn_reflns_number            60130
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         30.09
_reflns_number_total             13043
_reflns_number_gt                10448
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART v. 5.626'
_computing_cell_refinement       'Bruker SAINT+ v. 6.22'
_computing_data_reduction        'Bruker SAINT+ v. 6.22'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.10'

_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^)+(0.0526P)^2^+1.4076P] 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_extinction_coef       ?
_refine_ls_number_reflns         13043
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.34349(11) 0.15663(8) 0.78886(10) 0.0128(3) Uani 1 1 d . . .
C1 C 0.42999(10) 0.21435(8) 0.54420(9) 0.0153(3) Uani 1 1 d . . .
H1 H 0.4359 0.2559 0.5792 0.018 Uiso 1 1 calc R . .
C2 C 0.49708(11) 0.16052(8) 0.53868(9) 0.0169(3) Uani 1 1 d . . .
H2 H 0.5588 0.1572 0.5686 0.020 Uiso 1 1 calc R . .
C3 C 0.46311(11) 0.11278(8) 0.48163(9) 0.0175(3) Uani 1 1 d . . .
H3 H 0.4978 0.0706 0.4629 0.021 Uiso 1 1 calc R . .
C4 C 0.37473(11) 0.13852(8) 0.45010(9) 0.0161(3) Uani 1 1 d . . .
H4 H 0.3372 0.1175 0.4056 0.019 Uiso 1 1 calc R . .
C5 C 0.35424(10) 0.20187(8) 0.48821(9) 0.0147(3) Uani 1 1 d . . .
C6 C 0.26670(11) 0.24755(8) 0.47338(9) 0.0159(3) Uani 1 1 d . . .
C7 C 0.17758(10) 0.20938(8) 0.51212(9) 0.0146(3) Uani 1 1 d . . .
C8 C 0.21580(10) 0.16737(8) 0.58184(9) 0.0130(3) Uani 1 1 d . . .
C9 C 0.27326(10) 0.19301(8) 0.64633(9) 0.0122(3) Uani 1 1 d . . .
H9 H 0.2921 0.2426 0.6528 0.015 Uiso 1 1 calc R . .
C10 C 0.29835(10) 0.13999(7) 0.70044(9) 0.0124(3) Uani 1 1 d . . .
C11 C 0.25777(10) 0.07829(8) 0.66486(9) 0.0139(3) Uani 1 1 d . . .
H11 H 0.2598 0.0311 0.6891 0.017 Uiso 1 1 calc R . .
C12 C 0.20483(10) 0.09609(8) 0.59527(9) 0.0144(3) Uani 1 1 d . . .
H12 H 0.1637 0.0640 0.5635 0.017 Uiso 1 1 calc R . .
C13 C 0.10141(11) 0.25948(9) 0.54380(10) 0.0196(3) Uani 1 1 d . . .
H13A H 0.0467 0.2331 0.5637 0.029 Uiso 1 1 calc R . .
H13B H 0.0801 0.2902 0.5010 0.029 Uiso 1 1 calc R . .
H13C H 0.1288 0.2872 0.5869 0.029 Uiso 1 1 calc R . .
C14 C 0.12729(12) 0.16034(9) 0.45338(10) 0.0206(3) Uani 1 1 d . . .
H14A H 0.0760 0.1355 0.4806 0.031 Uiso 1 1 calc R . .
H14B H 0.1738 0.1271 0.4326 0.031 Uiso 1 1 calc R . .
H14C H 0.1001 0.1873 0.4095 0.031 Uiso 1 1 calc R . .
C15 C 0.28500(12) 0.31998(8) 0.50846(10) 0.0199(3) Uani 1 1 d . . .
H15A H 0.2868 0.3170 0.5664 0.030 Uiso 1 1 calc R . .
H15B H 0.2335 0.3513 0.4920 0.030 Uiso 1 1 calc R . .
H15C H 0.3464 0.3376 0.4892 0.030 Uiso 1 1 calc R . .
C16 C 0.25579(12) 0.25787(9) 0.38343(10) 0.0219(3) Uani 1 1 d . . .
H16A H 0.3127 0.2813 0.3629 0.033 Uiso 1 1 calc R . .
H16B H 0.1990 0.2862 0.3726 0.033 Uiso 1 1 calc R . .
H16C H 0.2487 0.2128 0.3576 0.033 Uiso 1 1 calc R . .
C17 C 0.25552(10) 0.16542(8) 0.85375(9) 0.0140(3) Uani 1 1 d . . .
C18 C 0.27905(11) 0.17115(8) 0.93393(9) 0.0167(3) Uani 1 1 d . . .
C19 C 0.21321(12) 0.17059(9) 0.99446(9) 0.0200(3) Uani 1 1 d . . .
C20 C 0.11702(12) 0.16704(8) 0.97655(10) 0.0199(3) Uani 1 1 d . . .
C21 C 0.08928(11) 0.16540(9) 0.89850(10) 0.0199(3) Uani 1 1 d . . .
C22 C 0.15760(11) 0.16409(8) 0.83938(9) 0.0176(3) Uani 1 1 d . . .
C23 C 0.40263(10) 0.23069(8) 0.78119(9) 0.0138(3) Uani 1 1 d . . .
C24 C 0.36925(11) 0.29495(8) 0.80612(10) 0.0179(3) Uani 1 1 d . . .
C25 C 0.41816(12) 0.35702(8) 0.79585(11) 0.0215(3) Uani 1 1 d . . .
C26 C 0.50551(12) 0.35695(9) 0.75937(11) 0.0228(3) Uani 1 1 d . . .
C27 C 0.54269(11) 0.29524(9) 0.73280(9) 0.0188(3) Uani 1 1 d . . .
C28 C 0.49048(11) 0.23496(8) 0.74290(9) 0.0155(3) Uani 1 1 d . . .
C29 C 0.40598(10) 0.09151(8) 0.82756(9) 0.0133(3) Uani 1 1 d . . .
C30 C 0.49787(11) 0.09314(8) 0.86005(9) 0.0145(3) Uani 1 1 d . . .
C31 C 0.54284(11) 0.03759(9) 0.89577(9) 0.0184(3) Uani 1 1 d . . .
C32 C 0.49562(12) -0.02466(9) 0.90341(9) 0.0205(3) Uani 1 1 d . . .
C33 C 0.40314(12) -0.02868(8) 0.87603(9) 0.0198(3) Uani 1 1 d . . .
C34 C 0.36128(11) 0.02817(8) 0.83964(9) 0.0162(3) Uani 1 1 d . . .
C35 C 0.44644(10) 0.05955(8) 0.63791(9) 0.0137(3) Uani 1 1 d . . .
C36 C 0.54835(10) -0.03391(8) 0.70355(9) 0.0140(3) Uani 1 1 d . . .
C37 C 0.64437(11) -0.02155(8) 0.72392(9) 0.0164(3) Uani 1 1 d . . .
C38 C 0.69410(12) -0.07638(9) 0.75850(10) 0.0220(3) Uani 1 1 d . . .
H38 H 0.7592 -0.0703 0.7734 0.026 Uiso 1 1 calc R . .
C39 C 0.65040(13) -0.13950(9) 0.77148(10) 0.0239(4) Uani 1 1 d . . .
H39 H 0.6858 -0.1761 0.7951 0.029 Uiso 1 1 calc R . .
C40 C 0.55567(13) -0.14987(8) 0.75042(10) 0.0214(3) Uani 1 1 d . . .
H40 H 0.5268 -0.1936 0.7599 0.026 Uiso 1 1 calc R . .
C41 C 0.50196(11) -0.09730(8) 0.71552(9) 0.0166(3) Uani 1 1 d . . .
C42 C 0.39952(12) -0.10893(8) 0.69130(10) 0.0209(3) Uani 1 1 d . . .
H42A H 0.3830 -0.1578 0.6988 0.031 Uiso 1 1 calc R . .
H42B H 0.3912 -0.0965 0.6354 0.031 Uiso 1 1 calc R . .
H42C H 0.3576 -0.0801 0.7239 0.031 Uiso 1 1 calc R . .
C43 C 0.69052(11) 0.04715(9) 0.70870(10) 0.0213(3) Uani 1 1 d . . .
H43A H 0.6875 0.0576 0.6519 0.032 Uiso 1 1 calc R . .
H43B H 0.7576 0.0456 0.7259 0.032 Uiso 1 1 calc R . .
H43C H 0.6567 0.0832 0.7383 0.032 Uiso 1 1 calc R . .
C44 C 0.33789(11) 0.02138(8) 0.52800(10) 0.0170(3) Uani 1 1 d . . .
C45 C 0.42016(14) 0.35545(11) 0.17910(13) 0.0335(4) Uani 1 1 d . . .
H45 H 0.4303 0.3313 0.2274 0.040 Uiso 1 1 calc R . .
C46 C 0.46060(14) 0.41952(10) 0.16766(13) 0.0342(4) Uani 1 1 d . . .
H46 H 0.4988 0.4398 0.2082 0.041 Uiso 1 1 calc R . .
C47 C 0.44555(14) 0.45441(11) 0.09723(15) 0.0381(5) Uani 1 1 d . . .
H47 H 0.4734 0.4987 0.0893 0.046 Uiso 1 1 calc R . .
C48 C 0.39018(14) 0.42500(11) 0.03873(13) 0.0375(5) Uani 1 1 d . . .
H48 H 0.3799 0.4491 -0.0096 0.045 Uiso 1 1 calc R . .
C49 C 0.34954(14) 0.36106(11) 0.04957(14) 0.0369(5) Uani 1 1 d . . .
H49 H 0.3113 0.3410 0.0089 0.044 Uiso 1 1 calc R . .
C50 C 0.36448(15) 0.32633(10) 0.11961(14) 0.0365(5) Uani 1 1 d . . .
H50 H 0.3365 0.2821 0.1273 0.044 Uiso 1 1 calc R . .
C51 C 0.4625(3) 0.49574(14) 0.5759(3) 0.0804(11) Uani 1 1 d . . .
H51 H 0.4373 0.4930 0.6280 0.096 Uiso 1 1 calc R . .
C52 C 0.4036(3) 0.49186(14) 0.5122(3) 0.0803(11) Uani 1 1 d . . .
H52 H 0.3367 0.4861 0.5196 0.096 Uiso 1 1 calc R . .
C53 C 0.4406(3) 0.49625(14) 0.4355(3) 0.0855(12) Uani 1 1 d . . .
H53 H 0.3987 0.4937 0.3911 0.103 Uiso 1 1 calc R . .
Cr1 Cr 0.356964(16) 0.115802(12) 0.575921(14) 0.01118(6) Uani 1 1 d . . .
F18 F 0.37139(7) 0.17866(5) 0.95562(6) 0.0228(2) Uani 1 1 d . . .
F19 F 0.24200(8) 0.17347(6) 1.07029(6) 0.0326(3) Uani 1 1 d . . .
F20 F 0.05206(7) 0.16434(5) 1.03476(6) 0.0268(2) Uani 1 1 d . . .
F21 F -0.00458(7) 0.16409(6) 0.87972(6) 0.0295(2) Uani 1 1 d . . .
F22 F 0.12287(7) 0.16178(6) 0.76474(6) 0.0282(2) Uani 1 1 d . . .
F24 F 0.28402(7) 0.30164(5) 0.84231(7) 0.0257(2) Uani 1 1 d . . .
F25 F 0.38020(8) 0.41677(5) 0.82148(7) 0.0333(3) Uani 1 1 d . . .
F26 F 0.55476(8) 0.41599(5) 0.75030(7) 0.0333(3) Uani 1 1 d . . .
F27 F 0.62865(7) 0.29341(5) 0.69792(6) 0.0267(2) Uani 1 1 d . . .
F28 F 0.53101(6) 0.17712(5) 0.71371(5) 0.01847(19) Uani 1 1 d . . .
F30 F 0.54859(6) 0.15274(5) 0.86242(5) 0.01861(19) Uani 1 1 d . . .
F31 F 0.63220(7) 0.04425(6) 0.92508(6) 0.0257(2) Uani 1 1 d . . .
F32 F 0.53782(8) -0.07911(5) 0.93770(6) 0.0287(2) Uani 1 1 d . . .
F33 F 0.35330(8) -0.08769(5) 0.88366(6) 0.0276(2) Uani 1 1 d . . .
F34 F 0.26844(6) 0.01922(5) 0.81803(6) 0.0197(2) Uani 1 1 d . . .
N1 N 0.49598(9) 0.01976(6) 0.66860(7) 0.0137(2) Uani 1 1 d . . .
N2 N 0.33327(10) -0.03334(7) 0.50065(9) 0.0226(3) 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
B1 0.0113(7) 0.0139(7) 0.0130(7) 0.0001(6) -0.0002(6) -0.0003(6)
C1 0.0151(7) 0.0164(7) 0.0145(7) 0.0022(6) 0.0038(5) -0.0015(5)
C2 0.0126(7) 0.0227(8) 0.0156(7) 0.0057(6) 0.0028(5) 0.0002(6)
C3 0.0170(7) 0.0217(8) 0.0138(7) 0.0028(6) 0.0033(6) 0.0055(6)
C4 0.0160(7) 0.0207(7) 0.0118(7) -0.0001(6) 0.0006(5) 0.0045(6)
C5 0.0144(7) 0.0176(7) 0.0121(7) 0.0024(6) 0.0022(5) 0.0025(5)
C6 0.0158(7) 0.0158(7) 0.0162(7) 0.0017(6) 0.0016(5) 0.0043(5)
C7 0.0130(6) 0.0169(7) 0.0139(7) 0.0005(6) -0.0002(5) 0.0031(5)
C8 0.0094(6) 0.0157(7) 0.0138(7) -0.0003(5) 0.0012(5) 0.0025(5)
C9 0.0102(6) 0.0132(6) 0.0132(7) -0.0023(5) 0.0021(5) 0.0005(5)
C10 0.0097(6) 0.0141(6) 0.0135(7) -0.0001(5) 0.0029(5) 0.0006(5)
C11 0.0115(6) 0.0135(7) 0.0165(7) -0.0002(5) 0.0007(5) 0.0003(5)
C12 0.0100(6) 0.0161(7) 0.0171(7) -0.0021(6) -0.0003(5) 0.0004(5)
C13 0.0154(7) 0.0219(8) 0.0216(8) 0.0042(6) 0.0025(6) 0.0066(6)
C14 0.0196(8) 0.0253(8) 0.0170(8) -0.0011(6) -0.0061(6) 0.0011(6)
C15 0.0226(8) 0.0147(7) 0.0225(8) 0.0035(6) 0.0046(6) 0.0030(6)
C16 0.0228(8) 0.0266(8) 0.0164(8) 0.0054(6) 0.0019(6) 0.0091(7)
C17 0.0138(7) 0.0133(7) 0.0149(7) -0.0003(5) 0.0012(5) 0.0000(5)
C18 0.0145(7) 0.0187(7) 0.0170(7) -0.0029(6) -0.0007(6) 0.0028(6)
C19 0.0239(8) 0.0228(8) 0.0133(7) -0.0023(6) 0.0014(6) 0.0057(6)
C20 0.0193(7) 0.0199(8) 0.0207(8) 0.0006(6) 0.0096(6) 0.0044(6)
C21 0.0132(7) 0.0225(8) 0.0239(8) -0.0004(6) 0.0024(6) 0.0004(6)
C22 0.0160(7) 0.0217(8) 0.0151(7) -0.0008(6) -0.0005(6) 0.0000(6)
C23 0.0139(7) 0.0142(7) 0.0132(7) 0.0013(5) -0.0029(5) -0.0015(5)
C24 0.0134(7) 0.0187(7) 0.0215(8) 0.0004(6) -0.0020(6) 0.0001(6)
C25 0.0234(8) 0.0135(7) 0.0274(9) 0.0000(6) -0.0049(7) -0.0001(6)
C26 0.0265(8) 0.0167(7) 0.0252(9) 0.0058(6) -0.0068(7) -0.0090(6)
C27 0.0169(7) 0.0246(8) 0.0148(7) 0.0025(6) -0.0003(6) -0.0071(6)
C28 0.0157(7) 0.0176(7) 0.0131(7) -0.0006(6) -0.0014(5) -0.0014(6)
C29 0.0132(6) 0.0156(7) 0.0111(7) 0.0000(5) 0.0019(5) 0.0005(5)
C30 0.0154(7) 0.0178(7) 0.0103(7) -0.0018(5) 0.0011(5) -0.0001(5)
C31 0.0164(7) 0.0265(8) 0.0123(7) -0.0029(6) -0.0004(5) 0.0062(6)
C32 0.0297(8) 0.0201(8) 0.0117(7) 0.0026(6) 0.0022(6) 0.0099(6)
C33 0.0281(8) 0.0166(7) 0.0146(7) 0.0024(6) 0.0047(6) 0.0006(6)
C34 0.0148(7) 0.0193(7) 0.0145(7) 0.0009(6) 0.0013(5) -0.0002(6)
C35 0.0125(6) 0.0144(7) 0.0141(7) -0.0033(5) 0.0010(5) -0.0019(5)
C36 0.0147(7) 0.0155(7) 0.0118(7) -0.0001(5) 0.0005(5) 0.0046(5)
C37 0.0149(7) 0.0221(8) 0.0121(7) -0.0032(6) 0.0001(5) 0.0036(6)
C38 0.0191(8) 0.0300(9) 0.0167(8) -0.0027(7) -0.0039(6) 0.0093(7)
C39 0.0307(9) 0.0252(8) 0.0157(8) 0.0013(7) -0.0018(6) 0.0136(7)
C40 0.0309(9) 0.0161(7) 0.0173(8) 0.0021(6) 0.0035(6) 0.0050(6)
C41 0.0186(7) 0.0179(7) 0.0133(7) -0.0013(6) 0.0021(6) 0.0026(6)
C42 0.0204(8) 0.0178(8) 0.0243(8) 0.0004(6) 0.0019(6) -0.0031(6)
C43 0.0143(7) 0.0252(8) 0.0243(8) -0.0033(7) -0.0011(6) -0.0015(6)
C44 0.0122(7) 0.0198(7) 0.0191(8) -0.0014(6) -0.0037(5) 0.0028(6)
C45 0.0301(10) 0.0348(10) 0.0355(11) 0.0074(8) -0.0023(8) 0.0100(8)
C46 0.0225(9) 0.0340(10) 0.0461(12) -0.0078(9) -0.0038(8) 0.0066(8)
C47 0.0253(9) 0.0268(10) 0.0624(15) 0.0071(10) 0.0079(9) 0.0047(8)
C48 0.0295(10) 0.0430(12) 0.0400(12) 0.0150(9) 0.0049(9) 0.0141(9)
C49 0.0292(10) 0.0397(11) 0.0417(12) -0.0028(9) -0.0095(9) 0.0086(8)
C50 0.0333(10) 0.0235(9) 0.0528(13) 0.0058(9) -0.0024(9) 0.0010(8)
C51 0.112(3) 0.0303(14) 0.099(3) 0.0036(15) 0.017(3) 0.0099(17)
C52 0.092(3) 0.0253(13) 0.124(3) 0.0018(16) 0.015(3) 0.0073(14)
C53 0.127(4) 0.0272(14) 0.102(3) -0.0047(15) -0.017(3) 0.0172(17)
Cr1 0.01015(11) 0.01179(11) 0.01157(11) -0.00076(9) -0.00016(8) 0.00171(8)
F18 0.0162(4) 0.0357(6) 0.0165(5) -0.0065(4) -0.0029(4) 0.0024(4)
F19 0.0302(6) 0.0554(7) 0.0121(5) -0.0047(5) 0.0018(4) 0.0084(5)
F20 0.0245(5) 0.0325(6) 0.0236(5) 0.0009(4) 0.0131(4) 0.0071(4)
F21 0.0111(4) 0.0477(7) 0.0296(6) -0.0017(5) 0.0036(4) 0.0010(4)
F22 0.0136(4) 0.0548(7) 0.0162(5) -0.0024(5) -0.0020(4) 0.0007(4)
F24 0.0175(5) 0.0185(5) 0.0412(6) -0.0025(4) 0.0053(4) 0.0038(4)
F25 0.0338(6) 0.0138(5) 0.0524(7) -0.0033(5) -0.0009(5) 0.0016(4)
F26 0.0341(6) 0.0209(5) 0.0449(7) 0.0051(5) -0.0009(5) -0.0136(4)
F27 0.0208(5) 0.0334(6) 0.0259(5) 0.0017(4) 0.0065(4) -0.0113(4)
F28 0.0167(4) 0.0211(5) 0.0177(5) -0.0048(4) 0.0035(3) -0.0026(4)
F30 0.0154(4) 0.0215(5) 0.0189(5) -0.0010(4) -0.0030(3) -0.0030(4)
F31 0.0198(5) 0.0350(6) 0.0224(5) -0.0017(4) -0.0072(4) 0.0094(4)
F32 0.0409(6) 0.0247(5) 0.0204(5) 0.0058(4) -0.0013(4) 0.0159(5)
F33 0.0380(6) 0.0169(5) 0.0279(6) 0.0078(4) 0.0054(5) -0.0035(4)
F34 0.0168(4) 0.0202(5) 0.0221(5) 0.0033(4) 0.0004(4) -0.0057(4)
N1 0.0116(6) 0.0149(6) 0.0146(6) -0.0012(5) 0.0005(5) 0.0003(5)
N2 0.0185(7) 0.0211(7) 0.0282(8) -0.0075(6) -0.0066(6) 0.0036(5)

_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
B1 C10 1.649(2) . ?
B1 C23 1.659(2) . ?
B1 C17 1.659(2) . ?
B1 C29 1.664(2) . ?
C1 C2 1.404(2) . ?
C1 C5 1.436(2) . ?
C1 Cr1 2.2278(15) . ?
C1 H1 1.0000 . ?
C2 C3 1.414(2) . ?
C2 Cr1 2.2337(16) . ?
C2 H2 1.0000 . ?
C3 C4 1.432(2) . ?
C3 Cr1 2.1819(16) . ?
C3 H3 1.0000 . ?
C4 C5 1.413(2) . ?
C4 Cr1 2.1839(16) . ?
C4 H4 1.0000 . ?
C5 C6 1.528(2) . ?
C5 Cr1 2.2273(15) . ?
C6 C16 1.538(2) . ?
C6 C15 1.541(2) . ?
C6 C7 1.591(2) . ?
C7 C8 1.524(2) . ?
C7 C13 1.537(2) . ?
C7 C14 1.539(2) . ?
C8 C12 1.405(2) . ?
C8 C9 1.437(2) . ?
C8 Cr1 2.2130(14) . ?
C9 C10 1.416(2) . ?
C9 Cr1 2.2410(15) . ?
C9 H9 1.0000 . ?
C10 C11 1.450(2) . ?
C10 Cr1 2.3073(15) . ?
C11 C12 1.427(2) . ?
C11 Cr1 2.1731(16) . ?
C11 H11 1.0000 . ?
C12 Cr1 2.1862(15) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.389(2) . ?
C17 C18 1.395(2) . ?
C18 F18 1.3474(18) . ?
C18 C19 1.378(2) . ?
C19 F19 1.3408(19) . ?
C19 C20 1.378(2) . ?
C20 F20 1.3420(18) . ?
C20 C21 1.372(2) . ?
C21 F21 1.3481(18) . ?
C21 C22 1.385(2) . ?
C22 F22 1.3484(18) . ?
C23 C28 1.393(2) . ?
C23 C24 1.393(2) . ?
C24 F24 1.3475(18) . ?
C24 C25 1.392(2) . ?
C25 F25 1.3435(19) . ?
C25 C26 1.370(3) . ?
C26 F26 1.3419(18) . ?
C26 C27 1.377(2) . ?
C27 F27 1.3409(18) . ?
C27 C28 1.386(2) . ?
C28 F28 1.3478(18) . ?
C29 C34 1.390(2) . ?
C29 C30 1.394(2) . ?
C30 F30 1.3532(18) . ?
C30 C31 1.381(2) . ?
C31 F31 1.3470(18) . ?
C31 C32 1.379(2) . ?
C32 F32 1.3369(18) . ?
C32 C33 1.373(2) . ?
C33 F33 1.3430(19) . ?
C33 C34 1.387(2) . ?
C34 F34 1.3569(18) . ?
C35 N1 1.1556(19) . ?
C35 Cr1 1.9563(16) . ?
C36 N1 1.3985(19) . ?
C36 C41 1.402(2) . ?
C36 C37 1.404(2) . ?
C37 C38 1.394(2) . ?
C37 C43 1.499(2) . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.504(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N2 1.156(2) . ?
C44 Cr1 2.0136(16) . ?
C45 C46 1.375(3) . ?
C45 C50 1.386(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.353(5) . ?
C51 C53 1.378(6) 3_666 ?
C51 H51 0.9500 . ?
C52 C53 1.399(5) . ?
C52 H52 0.9500 . ?
C53 C51 1.378(6) 3_666 ?
C53 H53 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 B1 C23 106.62(12) . . ?
C10 B1 C17 109.64(12) . . ?
C23 B1 C17 109.53(12) . . ?
C10 B1 C29 113.91(12) . . ?
C23 B1 C29 115.03(12) . . ?
C17 B1 C29 101.99(11) . . ?
C2 C1 C5 108.80(14) . . ?
C2 C1 Cr1 71.89(9) . . ?
C5 C1 Cr1 71.18(9) . . ?
C2 C1 H1 125.6 . . ?
C5 C1 H1 125.6 . . ?
Cr1 C1 H1 125.6 . . ?
C1 C2 C3 107.88(14) . . ?
C1 C2 Cr1 71.43(9) . . ?
C3 C2 Cr1 69.35(9) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Cr1 C2 H2 126.1 . . ?
C2 C3 C4 108.19(14) . . ?
C2 C3 Cr1 73.32(9) . . ?
C4 C3 Cr1 70.93(9) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Cr1 C3 H3 125.8 . . ?
C5 C4 C3 107.96(14) . . ?
C5 C4 Cr1 72.98(9) . . ?
C3 C4 Cr1 70.78(9) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Cr1 C4 H4 125.9 . . ?
C4 C5 C1 107.14(13) . . ?
C4 C5 C6 126.15(14) . . ?
C1 C5 C6 126.70(14) . . ?
C4 C5 Cr1 69.66(9) . . ?
C1 C5 Cr1 71.22(8) . . ?
C6 C5 Cr1 123.46(10) . . ?
C5 C6 C16 108.16(12) . . ?
C5 C6 C15 109.32(13) . . ?
C16 C6 C15 106.07(13) . . ?
C5 C6 C7 107.01(12) . . ?
C16 C6 C7 113.08(13) . . ?
C15 C6 C7 113.09(12) . . ?
C8 C7 C13 107.93(12) . . ?
C8 C7 C14 109.03(13) . . ?
C13 C7 C14 107.31(13) . . ?
C8 C7 C6 107.00(12) . . ?
C13 C7 C6 113.31(13) . . ?
C14 C7 C6 112.13(13) . . ?
C12 C8 C9 106.09(13) . . ?
C12 C8 C7 127.52(13) . . ?
C9 C8 C7 126.37(13) . . ?
C12 C8 Cr1 70.34(8) . . ?
C9 C8 Cr1 72.23(8) . . ?
C7 C8 Cr1 120.94(10) . . ?
C10 C9 C8 111.99(13) . . ?
C10 C9 Cr1 74.44(8) . . ?
C8 C9 Cr1 70.12(8) . . ?
C10 C9 H9 124.0 . . ?
C8 C9 H9 124.0 . . ?
Cr1 C9 H9 124.0 . . ?
C9 C10 C11 103.50(13) . . ?
C9 C10 B1 122.35(13) . . ?
C11 C10 B1 133.03(13) . . ?
C9 C10 Cr1 69.33(8) . . ?
C11 C10 Cr1 66.17(8) . . ?
B1 C10 Cr1 136.72(9) . . ?
C12 C11 C10 110.03(13) . . ?
C12 C11 Cr1 71.39(9) . . ?
C10 C11 Cr1 76.23(8) . . ?
C12 C11 H11 124.8 . . ?
C10 C11 H11 124.8 . . ?
Cr1 C11 H11 124.8 . . ?
C8 C12 C11 108.22(13) . . ?
C8 C12 Cr1 72.41(8) . . ?
C11 C12 Cr1 70.39(8) . . ?
C8 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Cr1 C12 H12 125.8 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 113.45(14) . . ?
C22 C17 B1 127.99(14) . . ?
C18 C17 B1 118.45(13) . . ?
F18 C18 C19 116.21(14) . . ?
F18 C18 C17 119.52(14) . . ?
C19 C18 C17 124.27(14) . . ?
F19 C19 C20 119.93(15) . . ?
F19 C19 C18 120.59(15) . . ?
C20 C19 C18 119.48(15) . . ?
F20 C20 C21 120.88(15) . . ?
F20 C20 C19 120.28(15) . . ?
C21 C20 C19 118.83(15) . . ?
F21 C21 C20 119.74(14) . . ?
F21 C21 C22 120.26(15) . . ?
C20 C21 C22 119.99(15) . . ?
F22 C22 C21 115.31(14) . . ?
F22 C22 C17 120.89(14) . . ?
C21 C22 C17 123.80(15) . . ?
C28 C23 C24 112.63(13) . . ?
C28 C23 B1 121.88(13) . . ?
C24 C23 B1 125.34(13) . . ?
F24 C24 C25 114.17(14) . . ?
F24 C24 C23 121.38(14) . . ?
C25 C24 C23 124.44(15) . . ?
F25 C25 C26 119.99(15) . . ?
F25 C25 C24 120.39(15) . . ?
C26 C25 C24 119.63(15) . . ?
F26 C26 C25 120.61(16) . . ?
F26 C26 C27 120.32(16) . . ?
C25 C26 C27 119.06(15) . . ?
F27 C27 C26 120.41(14) . . ?
F27 C27 C28 120.35(15) . . ?
C26 C27 C28 119.24(15) . . ?
F28 C28 C27 115.47(13) . . ?
F28 C28 C23 119.58(13) . . ?
C27 C28 C23 124.95(15) . . ?
C34 C29 C30 112.08(13) . . ?
C34 C29 B1 119.25(13) . . ?
C30 C29 B1 128.16(13) . . ?
F30 C30 C31 114.33(13) . . ?
F30 C30 C29 120.81(13) . . ?
C31 C30 C29 124.77(14) . . ?
F31 C31 C32 119.49(14) . . ?
F31 C31 C30 120.33(15) . . ?
C32 C31 C30 120.16(15) . . ?
F32 C32 C33 120.91(15) . . ?
F32 C32 C31 121.16(15) . . ?
C33 C32 C31 117.92(14) . . ?
F33 C33 C32 120.25(14) . . ?
F33 C33 C34 119.85(15) . . ?
C32 C33 C34 119.90(15) . . ?
F34 C34 C33 114.74(14) . . ?
F34 C34 C29 120.17(13) . . ?
C33 C34 C29 125.03(15) . . ?
N1 C35 Cr1 171.66(13) . . ?
N1 C36 C41 117.91(13) . . ?
N1 C36 C37 118.33(14) . . ?
C41 C36 C37 123.76(14) . . ?
C38 C37 C36 116.55(15) . . ?
C38 C37 C43 122.10(14) . . ?
C36 C37 C43 121.35(14) . . ?
C39 C38 C37 121.18(15) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.68(15) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C41 121.06(16) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C36 116.77(14) . . ?
C40 C41 C42 121.09(15) . . ?
C36 C41 C42 122.14(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C44 Cr1 175.58(13) . . ?
C46 C45 C50 119.57(19) . . ?
C46 C45 H45 120.2 . . ?
C50 C45 H45 120.2 . . ?
C45 C46 C47 120.0(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 119.9(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.6(2) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.6(2) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C45 120.4(2) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C52 C51 C53 119.3(4) . 3_666 ?
C52 C51 H51 120.3 . . ?
C53 C51 H51 120.3 3_666 . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C51 C53 C52 120.4(4) 3_666 . ?
C51 C53 H53 119.8 3_666 . ?
C52 C53 H53 119.8 . . ?
C35 Cr1 C44 78.11(6) . . ?
C35 Cr1 C11 81.56(6) . . ?
C44 Cr1 C11 83.76(6) . . ?
C35 Cr1 C3 86.57(6) . . ?
C44 Cr1 C3 76.81(6) . . ?
C11 Cr1 C3 158.97(6) . . ?
C35 Cr1 C4 123.80(6) . . ?
C44 Cr1 C4 78.88(6) . . ?
C11 Cr1 C4 144.58(6) . . ?
C3 Cr1 C4 38.29(6) . . ?
C35 Cr1 C12 116.27(6) . . ?
C44 Cr1 C12 77.00(6) . . ?
C11 Cr1 C12 38.22(6) . . ?
C3 Cr1 C12 140.32(6) . . ?
C4 Cr1 C12 107.20(6) . . ?
C35 Cr1 C8 142.53(6) . . ?
C44 Cr1 C8 108.07(6) . . ?
C11 Cr1 C8 63.07(6) . . ?
C3 Cr1 C8 130.89(6) . . ?
C4 Cr1 C8 93.39(6) . . ?
C12 Cr1 C8 37.24(5) . . ?
C35 Cr1 C5 141.20(6) . . ?
C44 Cr1 C5 114.11(6) . . ?
C11 Cr1 C5 134.40(5) . . ?
C3 Cr1 C5 62.91(6) . . ?
C4 Cr1 C5 37.36(6) . . ?
C12 Cr1 C5 102.49(6) . . ?
C8 Cr1 C5 71.42(6) . . ?
C35 Cr1 C1 108.15(6) . . ?
C44 Cr1 C1 137.60(6) . . ?
C11 Cr1 C1 138.25(6) . . ?
C3 Cr1 C1 62.20(6) . . ?
C4 Cr1 C1 62.60(6) . . ?
C12 Cr1 C1 129.20(6) . . ?
C8 Cr1 C1 92.02(6) . . ?
C5 Cr1 C1 37.60(6) . . ?
C35 Cr1 C2 78.86(6) . . ?
C44 Cr1 C2 110.62(6) . . ?
C11 Cr1 C2 152.47(6) . . ?
C3 Cr1 C2 37.33(6) . . ?
C4 Cr1 C2 62.89(6) . . ?
C12 Cr1 C2 164.61(6) . . ?
C8 Cr1 C2 128.41(6) . . ?
C5 Cr1 C2 62.34(6) . . ?
C1 Cr1 C2 36.68(5) . . ?
C35 Cr1 C9 114.87(6) . . ?
C44 Cr1 C9 138.44(6) . . ?
C11 Cr1 C9 61.28(6) . . ?
C3 Cr1 C9 139.75(6) . . ?
C4 Cr1 C9 116.36(6) . . ?
C12 Cr1 C9 61.72(6) . . ?
C8 Cr1 C9 37.65(5) . . ?
C5 Cr1 C9 81.24(6) . . ?
C1 Cr1 C9 78.40(6) . . ?
C2 Cr1 C9 110.62(6) . . ?
C35 Cr1 C10 81.63(6) . . ?
C44 Cr1 C10 120.18(6) . . ?
C11 Cr1 C10 37.61(5) . . ?
C3 Cr1 C10 156.29(6) . . ?
C4 Cr1 C10 152.57(6) . . ?
C12 Cr1 C10 63.21(6) . . ?
C8 Cr1 C10 63.05(6) . . ?
C5 Cr1 C10 116.68(5) . . ?
C1 Cr1 C10 102.17(6) . . ?
C2 Cr1 C10 119.58(6) . . ?
C9 Cr1 C10 36.23(5) . . ?
C35 N1 C36 173.66(15) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.067


data_bt366
_database_code_CSD               219697
_chemical_name_common            '(Me4C2Cp(BARF)CpCrCNDimep) + C6H6'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H34 B Cr F15 N'
_chemical_formula_weight         984.58

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 0.0000 0.0000 '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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.864(3)
_cell_length_b                   12.943(3)
_cell_length_c                   15.545(2)
_cell_angle_alpha                72.61(1)
_cell_angle_beta                 73.68(1)
_cell_angle_gamma                71.90(2)
_cell_volume                     2118.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    1934
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      20.56

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             998
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_process_details   'SADABS (SAINT+ v 6.22 Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <0.01
_diffrn_reflns_number            27874
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9713
_reflns_number_gt                6068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART v. 5.625'
_computing_cell_refinement       'Bruker SMART v. 5.625'
_computing_data_reduction        'Bruker SAINT+ v. 6.22'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.10'

_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^)+(0.0510P)^2^+0.0172P] 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_extinction_coef       ?
_refine_ls_number_reflns         9713
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3617(3) 0.1312(3) 0.2603(2) 0.0252(8) Uani 1 1 d . . .
C1 C 0.6031(3) 0.1287(2) 0.2287(2) 0.0218(7) Uani 1 1 d . . .
H1 H 0.6072 0.1812 0.1718 0.026 Uiso 1 1 calc R . .
C2 C 0.4996(3) 0.0888(2) 0.2787(2) 0.0207(6) Uani 1 1 d . . .
C3 C 0.5373(3) 0.0089(2) 0.3571(2) 0.0241(7) Uani 1 1 d . . .
H3 H 0.4884 -0.0344 0.4026 0.029 Uiso 1 1 calc R . .
C4 C 0.6575(3) 0.0033(3) 0.3576(2) 0.0262(7) Uani 1 1 d . . .
H4 H 0.7007 -0.0420 0.4035 0.031 Uiso 1 1 calc R . .
C5 C 0.7017(3) 0.0778(2) 0.2769(2) 0.0225(7) Uani 1 1 d . . .
C6 C 0.8279(3) 0.1008(3) 0.2454(2) 0.0274(7) Uani 1 1 d . . .
C7 C 0.8860(3) 0.0718(3) 0.1478(2) 0.0303(8) Uani 1 1 d . . .
C8 C 0.8335(3) -0.0202(3) 0.1438(2) 0.0286(7) Uani 1 1 d . . .
C9 C 0.7462(3) -0.0092(3) 0.0920(2) 0.0315(8) Uani 1 1 d . . .
H9 H 0.7126 0.0565 0.0519 0.038 Uiso 1 1 calc R . .
C10 C 0.7195(3) -0.1133(3) 0.1111(2) 0.0383(9) Uani 1 1 d . . .
H10 H 0.6646 -0.1294 0.0865 0.046 Uiso 1 1 calc R . .
C11 C 0.7904(3) -0.1896(3) 0.1741(3) 0.0411(9) Uani 1 1 d . . .
H11 H 0.7909 -0.2655 0.1984 0.049 Uiso 1 1 calc R . .
C12 C 0.8590(3) -0.1334(3) 0.1941(2) 0.0349(8) Uani 1 1 d . . .
H12 H 0.9134 -0.1650 0.2343 0.042 Uiso 1 1 calc R . .
C13 C 1.0250(3) 0.0298(3) 0.1312(3) 0.0455(10) Uani 1 1 d . . .
H13A H 1.0472 -0.0383 0.1772 0.068 Uiso 1 1 calc R . .
H13B H 1.0594 0.0864 0.1358 0.068 Uiso 1 1 calc R . .
H13C H 1.0559 0.0147 0.0703 0.068 Uiso 1 1 calc R . .
C14 C 0.8586(3) 0.1727(3) 0.0669(2) 0.0395(9) Uani 1 1 d . . .
H14A H 0.8860 0.1480 0.0097 0.059 Uiso 1 1 calc R . .
H14B H 0.9006 0.2276 0.0638 0.059 Uiso 1 1 calc R . .
H14C H 0.7720 0.2060 0.0762 0.059 Uiso 1 1 calc R . .
C15 C 0.9028(3) 0.0286(3) 0.3186(2) 0.0414(9) Uani 1 1 d . . .
H15A H 0.8593 0.0432 0.3785 0.062 Uiso 1 1 calc R . .
H15B H 0.9804 0.0471 0.3029 0.062 Uiso 1 1 calc R . .
H15C H 0.9157 -0.0498 0.3207 0.062 Uiso 1 1 calc R . .
C16 C 0.8157(3) 0.2234(3) 0.2418(2) 0.0369(9) Uani 1 1 d . . .
H16A H 0.7575 0.2713 0.2045 0.055 Uiso 1 1 calc R . .
H16B H 0.8938 0.2409 0.2149 0.055 Uiso 1 1 calc R . .
H16C H 0.7881 0.2356 0.3037 0.055 Uiso 1 1 calc R . .
C17 C 0.5872(3) -0.1705(3) 0.2964(2) 0.0278(7) Uani 1 1 d . . .
C18 C 0.4798(3) -0.3300(3) 0.3691(2) 0.0283(7) Uani 1 1 d . . .
C19 C 0.4046(3) -0.3344(3) 0.4559(2) 0.0347(8) Uani 1 1 d . . .
C20 C 0.3429(3) -0.4182(3) 0.4893(3) 0.0504(11) Uani 1 1 d . . .
H20 H 0.2916 -0.4243 0.5479 0.061 Uiso 1 1 calc R . .
C21 C 0.3559(4) -0.4920(3) 0.4379(3) 0.0572(12) Uani 1 1 d . . .
H21 H 0.3129 -0.5479 0.4618 0.069 Uiso 1 1 calc R . .
C22 C 0.4300(4) -0.4862(3) 0.3526(3) 0.0516(11) Uani 1 1 d . . .
H22 H 0.4369 -0.5379 0.3187 0.062 Uiso 1 1 calc R . .
C23 C 0.4950(3) -0.4054(3) 0.3152(2) 0.0373(8) Uani 1 1 d . . .
C24 C 0.5779(4) -0.3976(3) 0.2218(3) 0.0518(11) Uani 1 1 d . . .
H24A H 0.5556 -0.3229 0.1839 0.078 Uiso 1 1 calc R . .
H24B H 0.5708 -0.4514 0.1927 0.078 Uiso 1 1 calc R . .
H24C H 0.6609 -0.4137 0.2284 0.078 Uiso 1 1 calc R . .
C25 C 0.3914(4) -0.2530(3) 0.5115(3) 0.0511(11) Uani 1 1 d . . .
H25A H 0.3278 -0.1869 0.4954 0.077 Uiso 1 1 calc R . .
H25B H 0.4673 -0.2321 0.4984 0.077 Uiso 1 1 calc R . .
H25C H 0.3706 -0.2873 0.5765 0.077 Uiso 1 1 calc R . .
C26 C 0.3311(3) 0.0208(3) 0.2476(2) 0.0257(7) Uani 1 1 d . . .
C27 C 0.2597(3) -0.0457(3) 0.3114(2) 0.0322(8) Uani 1 1 d . . .
C28 C 0.2391(3) -0.1378(3) 0.2964(3) 0.0403(9) Uani 1 1 d . . .
C29 C 0.2927(3) -0.1698(3) 0.2163(3) 0.0419(9) Uani 1 1 d . . .
C30 C 0.3685(3) -0.1100(3) 0.1508(2) 0.0373(9) Uani 1 1 d . . .
C31 C 0.3857(3) -0.0187(3) 0.1676(2) 0.0293(7) Uani 1 1 d . . .
C32 C 0.2628(3) 0.1832(3) 0.3456(2) 0.0238(7) Uani 1 1 d . . .
C33 C 0.1390(3) 0.2083(3) 0.3480(2) 0.0290(7) Uani 1 1 d . . .
C34 C 0.0489(3) 0.2514(3) 0.4138(2) 0.0335(8) Uani 1 1 d . . .
C35 C 0.0787(3) 0.2786(3) 0.4821(2) 0.0342(8) Uani 1 1 d . . .
C36 C 0.1988(3) 0.2579(3) 0.4834(2) 0.0302(8) Uani 1 1 d . . .
C37 C 0.2869(3) 0.2115(3) 0.4166(2) 0.0274(7) Uani 1 1 d . . .
C38 C 0.3481(3) 0.2399(3) 0.1708(2) 0.0239(7) Uani 1 1 d . . .
C39 C 0.3855(3) 0.3332(3) 0.1667(2) 0.0268(7) Uani 1 1 d . . .
C40 C 0.3754(3) 0.4299(3) 0.0975(2) 0.0337(8) Uani 1 1 d . . .
C41 C 0.3221(3) 0.4386(3) 0.0273(2) 0.0347(8) Uani 1 1 d . . .
C42 C 0.2787(3) 0.3518(3) 0.0293(2) 0.0325(8) Uani 1 1 d . . .
C43 C 0.2907(3) 0.2566(3) 0.0992(2) 0.0290(7) Uani 1 1 d . . .
C44 C 0.0636(4) 0.5877(3) 0.2582(3) 0.0593(12) Uani 1 1 d . . .
H44 H 0.1024 0.6147 0.2889 0.071 Uiso 1 1 calc R . .
C45 C 0.0937(4) 0.6034(4) 0.1646(3) 0.0570(11) Uani 1 1 d . . .
H45 H 0.1528 0.6427 0.1303 0.068 Uiso 1 1 calc R . .
C46 C 0.0381(4) 0.5623(4) 0.1199(3) 0.0532(11) Uani 1 1 d . . .
H46 H 0.0588 0.5741 0.0554 0.064 Uiso 1 1 calc R . .
C47 C -0.0468(4) 0.5047(3) 0.1694(3) 0.0560(11) Uani 1 1 d . . .
H47 H -0.0829 0.4745 0.1392 0.067 Uiso 1 1 calc R . .
C48 C -0.0795(4) 0.4906(4) 0.2624(3) 0.0686(13) Uani 1 1 d . . .
H48 H -0.1399 0.4526 0.2961 0.082 Uiso 1 1 calc R . .
C49 C -0.0248(5) 0.5314(4) 0.3071(3) 0.0677(14) Uani 1 1 d . . .
H49 H -0.0476 0.5211 0.3715 0.081 Uiso 1 1 calc R . .
Cr1 Cr 0.66451(4) -0.04793(4) 0.23471(3) 0.02299(14) Uani 1 1 d . . .
F27 F 0.20387(17) -0.02262(16) 0.39487(13) 0.0440(5) Uani 1 1 d . . .
F28 F 0.16419(19) -0.19554(18) 0.36201(17) 0.0602(7) Uani 1 1 d . . .
F29 F 0.2736(2) -0.25881(18) 0.20024(17) 0.0640(7) Uani 1 1 d . . .
F30 F 0.4256(2) -0.14239(18) 0.07140(14) 0.0533(6) Uani 1 1 d . . .
F31 F 0.46127(17) 0.03662(16) 0.10003(12) 0.0369(5) Uani 1 1 d . . .
F33 F 0.10281(16) 0.18762(17) 0.28055(13) 0.0390(5) Uani 1 1 d . . .
F34 F -0.06863(16) 0.26855(18) 0.41273(15) 0.0499(6) Uani 1 1 d . . .
F35 F -0.00731(18) 0.32650(18) 0.54539(14) 0.0531(6) Uani 1 1 d . . .
F36 F 0.22996(18) 0.28356(16) 0.55024(12) 0.0415(5) Uani 1 1 d . . .
F37 F 0.40208(16) 0.19481(16) 0.42466(13) 0.0383(5) Uani 1 1 d . . .
F39 F 0.43414(16) 0.33340(15) 0.23604(12) 0.0336(4) Uani 1 1 d . . .
F40 F 0.41423(18) 0.51583(16) 0.09998(14) 0.0460(5) Uani 1 1 d . . .
F41 F 0.30661(19) 0.53288(17) -0.03894(14) 0.0504(6) Uani 1 1 d . . .
F42 F 0.21973(19) 0.36040(18) -0.03645(13) 0.0482(6) Uani 1 1 d . . .
F43 F 0.24016(17) 0.17820(16) 0.09494(13) 0.0382(5) Uani 1 1 d . . .
N1 N 0.5405(2) -0.2446(2) 0.33180(18) 0.0289(6) 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
B1 0.0209(18) 0.030(2) 0.0260(19) -0.0073(16) -0.0049(15) -0.0066(16)
C1 0.0223(15) 0.0202(16) 0.0241(16) -0.0044(13) -0.0054(13) -0.0071(13)
C2 0.0230(15) 0.0188(16) 0.0240(16) -0.0073(13) -0.0047(13) -0.0078(13)
C3 0.0244(16) 0.0219(17) 0.0248(16) -0.0063(14) -0.0011(13) -0.0069(13)
C4 0.0244(16) 0.0305(18) 0.0237(17) -0.0072(14) -0.0074(13) -0.0040(14)
C5 0.0212(15) 0.0229(17) 0.0253(16) -0.0057(13) -0.0055(13) -0.0077(13)
C6 0.0197(16) 0.0350(19) 0.0312(18) -0.0098(15) -0.0059(13) -0.0094(14)
C7 0.0218(16) 0.034(2) 0.0375(19) -0.0136(16) -0.0019(14) -0.0091(15)
C8 0.0227(16) 0.0325(19) 0.0287(18) -0.0111(15) 0.0016(14) -0.0065(14)
C9 0.0284(18) 0.040(2) 0.0270(18) -0.0129(16) 0.0011(14) -0.0113(16)
C10 0.0340(19) 0.041(2) 0.049(2) -0.0288(19) 0.0026(17) -0.0141(17)
C11 0.0301(19) 0.029(2) 0.061(3) -0.0190(19) 0.0076(18) -0.0099(16)
C12 0.0230(17) 0.033(2) 0.044(2) -0.0118(17) -0.0005(15) -0.0035(15)
C13 0.0258(18) 0.057(3) 0.058(2) -0.025(2) 0.0051(17) -0.0162(18)
C14 0.045(2) 0.040(2) 0.034(2) -0.0063(17) 0.0046(17) -0.0239(18)
C15 0.0224(18) 0.057(3) 0.049(2) -0.0132(19) -0.0139(16) -0.0085(17)
C16 0.0288(18) 0.042(2) 0.050(2) -0.0181(18) -0.0027(16) -0.0194(16)
C17 0.0275(17) 0.0274(19) 0.0310(18) -0.0084(15) -0.0079(14) -0.0071(15)
C18 0.0288(17) 0.0223(17) 0.0346(19) -0.0025(15) -0.0080(14) -0.0102(14)
C19 0.0298(18) 0.034(2) 0.036(2) -0.0040(16) -0.0027(15) -0.0100(16)
C20 0.048(2) 0.050(3) 0.046(2) 0.000(2) 0.0033(19) -0.026(2)
C21 0.055(3) 0.044(3) 0.081(3) -0.007(2) -0.011(2) -0.032(2)
C22 0.067(3) 0.037(2) 0.066(3) -0.016(2) -0.021(2) -0.023(2)
C23 0.041(2) 0.031(2) 0.044(2) -0.0104(17) -0.0141(17) -0.0085(16)
C24 0.059(3) 0.057(3) 0.047(2) -0.028(2) -0.003(2) -0.015(2)
C25 0.058(3) 0.055(3) 0.039(2) -0.017(2) 0.0000(19) -0.016(2)
C26 0.0209(16) 0.0266(18) 0.0324(18) -0.0052(14) -0.0104(13) -0.0068(14)
C27 0.0241(17) 0.0286(19) 0.042(2) -0.0041(16) -0.0102(15) -0.0052(15)
C28 0.0291(19) 0.032(2) 0.060(3) 0.0014(19) -0.0155(18) -0.0136(16)
C29 0.044(2) 0.030(2) 0.067(3) -0.0105(19) -0.032(2) -0.0132(17)
C30 0.047(2) 0.035(2) 0.041(2) -0.0135(17) -0.0232(18) -0.0075(17)
C31 0.0272(17) 0.0305(19) 0.0342(19) -0.0053(15) -0.0114(15) -0.0101(15)
C32 0.0184(15) 0.0254(17) 0.0267(17) -0.0043(14) -0.0033(13) -0.0072(13)
C33 0.0261(17) 0.0323(19) 0.0328(18) -0.0079(15) -0.0085(14) -0.0105(15)
C34 0.0203(17) 0.034(2) 0.046(2) -0.0099(17) -0.0039(15) -0.0092(15)
C35 0.0329(19) 0.0306(19) 0.0329(19) -0.0099(16) 0.0086(15) -0.0104(16)
C36 0.0373(19) 0.0284(18) 0.0261(17) -0.0068(15) -0.0012(15) -0.0141(15)
C37 0.0209(16) 0.0316(19) 0.0301(18) -0.0081(15) -0.0041(13) -0.0072(14)
C38 0.0189(15) 0.0270(18) 0.0267(17) -0.0102(14) -0.0040(13) -0.0038(13)
C39 0.0212(16) 0.0279(18) 0.0346(19) -0.0135(15) -0.0060(14) -0.0043(14)
C40 0.0324(19) 0.0249(19) 0.046(2) -0.0110(17) -0.0046(16) -0.0103(15)
C41 0.036(2) 0.0276(19) 0.0320(19) -0.0002(16) -0.0055(16) -0.0042(16)
C42 0.0298(18) 0.036(2) 0.0317(19) -0.0049(16) -0.0112(15) -0.0063(16)
C43 0.0264(17) 0.0304(19) 0.0321(19) -0.0090(15) -0.0047(14) -0.0092(14)
C44 0.074(3) 0.043(3) 0.063(3) -0.016(2) -0.021(3) -0.009(2)
C45 0.047(2) 0.052(3) 0.067(3) -0.020(2) -0.003(2) -0.008(2)
C46 0.048(2) 0.056(3) 0.049(2) -0.020(2) -0.003(2) -0.002(2)
C47 0.055(3) 0.041(3) 0.070(3) -0.006(2) -0.031(2) -0.001(2)
C48 0.067(3) 0.060(3) 0.071(3) 0.008(3) -0.018(3) -0.023(3)
C49 0.093(4) 0.053(3) 0.042(3) -0.001(2) -0.014(3) -0.006(3)
Cr1 0.0208(3) 0.0227(3) 0.0268(3) -0.0073(2) -0.0026(2) -0.0078(2)
F27 0.0417(12) 0.0383(12) 0.0429(12) -0.0031(10) 0.0037(10) -0.0144(10)
F28 0.0464(13) 0.0440(14) 0.0879(18) 0.0028(12) -0.0095(12) -0.0293(11)
F29 0.0799(17) 0.0382(14) 0.0962(19) -0.0152(13) -0.0426(15) -0.0241(12)
F30 0.0784(16) 0.0444(13) 0.0500(13) -0.0215(11) -0.0260(12) -0.0116(12)
F31 0.0416(11) 0.0391(12) 0.0338(11) -0.0138(9) -0.0035(9) -0.0139(9)
F33 0.0252(10) 0.0507(13) 0.0485(12) -0.0188(10) -0.0132(9) -0.0077(9)
F34 0.0193(10) 0.0588(15) 0.0696(15) -0.0202(12) -0.0024(10) -0.0078(10)
F35 0.0385(12) 0.0620(15) 0.0564(14) -0.0321(12) 0.0171(10) -0.0157(11)
F36 0.0522(13) 0.0468(13) 0.0320(11) -0.0161(10) -0.0051(9) -0.0175(10)
F37 0.0266(10) 0.0527(13) 0.0451(12) -0.0224(10) -0.0116(9) -0.0088(9)
F39 0.0353(11) 0.0343(11) 0.0415(11) -0.0150(9) -0.0162(9) -0.0097(9)
F40 0.0523(13) 0.0286(12) 0.0600(14) -0.0080(10) -0.0108(11) -0.0171(10)
F41 0.0613(14) 0.0334(12) 0.0444(13) 0.0081(10) -0.0140(11) -0.0086(11)
F42 0.0553(14) 0.0536(14) 0.0394(12) -0.0029(10) -0.0278(10) -0.0099(11)
F43 0.0411(11) 0.0414(12) 0.0430(12) -0.0069(9) -0.0206(9) -0.0172(9)
N1 0.0306(15) 0.0254(15) 0.0328(16) -0.0072(13) -0.0061(12) -0.0098(13)

_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
B1 C2 1.635(4) . ?
B1 C26 1.656(5) . ?
B1 C38 1.661(5) . ?
B1 C32 1.661(4) . ?
C1 C2 1.413(4) . ?
C1 C5 1.442(4) . ?
C1 Cr1 2.154(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.422(4) . ?
C2 Cr1 2.291(3) . ?
C3 C4 1.407(4) . ?
C3 Cr1 2.230(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.415(4) . ?
C4 Cr1 2.175(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.532(4) . ?
C5 Cr1 2.126(3) . ?
C6 C16 1.533(4) . ?
C6 C15 1.542(4) . ?
C6 C7 1.584(4) . ?
C7 C8 1.529(4) . ?
C7 C13 1.539(4) . ?
C7 C14 1.542(5) . ?
C8 C12 1.421(4) . ?
C8 C9 1.431(4) . ?
C8 Cr1 2.167(3) . ?
C9 C10 1.406(4) . ?
C9 Cr1 2.132(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.418(5) . ?
C10 Cr1 2.182(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.391(5) . ?
C11 Cr1 2.240(3) . ?
C11 H11 0.9400 . ?
C12 Cr1 2.227(3) . ?
C12 H12 0.9400 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 N1 1.171(4) . ?
C17 Cr1 1.944(3) . ?
C18 C19 1.389(4) . ?
C18 N1 1.399(4) . ?
C18 C23 1.407(4) . ?
C19 C20 1.386(5) . ?
C19 C25 1.499(5) . ?
C20 C21 1.368(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.365(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.383(5) . ?
C22 H22 0.9400 . ?
C23 C24 1.503(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C27 1.384(4) . ?
C26 C31 1.395(4) . ?
C27 F27 1.356(4) . ?
C27 C28 1.383(5) . ?
C28 C29 1.350(5) . ?
C28 F28 1.355(4) . ?
C29 F29 1.344(4) . ?
C29 C30 1.376(5) . ?
C30 F30 1.349(4) . ?
C30 C31 1.368(4) . ?
C31 F31 1.357(4) . ?
C32 C37 1.384(4) . ?
C32 C33 1.396(4) . ?
C33 F33 1.359(3) . ?
C33 C34 1.363(4) . ?
C34 F34 1.346(4) . ?
C34 C35 1.374(5) . ?
C35 F35 1.342(3) . ?
C35 C36 1.370(5) . ?
C36 F36 1.351(4) . ?
C36 C37 1.380(4) . ?
C37 F37 1.351(3) . ?
C38 C39 1.389(4) . ?
C38 C43 1.392(4) . ?
C39 F39 1.358(3) . ?
C39 C40 1.383(5) . ?
C40 F40 1.343(4) . ?
C40 C41 1.370(5) . ?
C41 F41 1.341(4) . ?
C41 C42 1.363(5) . ?
C42 F42 1.354(4) . ?
C42 C43 1.378(5) . ?
C43 F43 1.354(3) . ?
C44 C45 1.366(6) . ?
C44 C49 1.380(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.376(6) . ?
C45 H45 0.9400 . ?
C46 C47 1.361(6) . ?
C46 H46 0.9400 . ?
C47 C48 1.358(6) . ?
C47 H47 0.9400 . ?
C48 C49 1.368(6) . ?
C48 H48 0.9400 . ?
C49 H49 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 B1 C26 105.9(2) . . ?
C2 B1 C38 111.5(2) . . ?
C26 B1 C38 113.7(3) . . ?
C2 B1 C32 111.8(2) . . ?
C26 B1 C32 112.0(2) . . ?
C38 B1 C32 102.1(2) . . ?
C2 C1 C5 110.8(3) . . ?
C2 C1 Cr1 76.82(17) . . ?
C5 C1 Cr1 69.26(16) . . ?
C2 C1 H1 124.6 . . ?
C5 C1 H1 124.6 . . ?
Cr1 C1 H1 120.8 . . ?
C1 C2 C3 104.5(3) . . ?
C1 C2 B1 129.6(3) . . ?
C3 C2 B1 125.6(3) . . ?
C1 C2 Cr1 66.28(16) . . ?
C3 C2 Cr1 69.36(16) . . ?
B1 C2 Cr1 132.8(2) . . ?
C4 C3 C2 110.9(3) . . ?
C4 C3 Cr1 69.24(16) . . ?
C2 C3 Cr1 73.99(16) . . ?
C4 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
Cr1 C3 H3 123.8 . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 Cr1 73.54(17) . . ?
C5 C4 Cr1 68.94(17) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Cr1 C4 H4 123.1 . . ?
C4 C5 C1 105.9(3) . . ?
C4 C5 C6 127.9(3) . . ?
C1 C5 C6 126.3(3) . . ?
C4 C5 Cr1 72.66(17) . . ?
C1 C5 Cr1 71.37(16) . . ?
C6 C5 Cr1 120.6(2) . . ?
C5 C6 C16 109.1(3) . . ?
C5 C6 C15 108.2(3) . . ?
C16 C6 C15 107.2(3) . . ?
C5 C6 C7 107.7(2) . . ?
C16 C6 C7 112.2(3) . . ?
C15 C6 C7 112.4(3) . . ?
C8 C7 C13 108.6(3) . . ?
C8 C7 C14 108.8(3) . . ?
C13 C7 C14 106.0(3) . . ?
C8 C7 C6 107.5(2) . . ?
C13 C7 C6 112.8(3) . . ?
C14 C7 C6 113.0(3) . . ?
C12 C8 C9 106.5(3) . . ?
C12 C8 C7 126.2(3) . . ?
C9 C8 C7 127.2(3) . . ?
C12 C8 Cr1 73.44(18) . . ?
C9 C8 Cr1 69.23(17) . . ?
C7 C8 Cr1 120.7(2) . . ?
C10 C9 C8 108.5(3) . . ?
C10 C9 Cr1 72.91(19) . . ?
C8 C9 Cr1 71.88(18) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Cr1 C9 H9 121.2 . . ?
C9 C10 C11 107.5(3) . . ?
C9 C10 Cr1 69.06(17) . . ?
C11 C10 Cr1 73.6(2) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
Cr1 C10 H10 122.8 . . ?
C12 C11 C10 108.6(3) . . ?
C12 C11 Cr1 71.34(19) . . ?
C10 C11 Cr1 69.06(18) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
Cr1 C11 H11 125.5 . . ?
C11 C12 C8 108.8(3) . . ?
C11 C12 Cr1 72.39(19) . . ?
C8 C12 Cr1 68.85(17) . . ?
C11 C12 H12 125.6 . . ?
C8 C12 H12 125.6 . . ?
Cr1 C12 H12 124.8 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 Cr1 178.6(3) . . ?
C19 C18 N1 118.7(3) . . ?
C19 C18 C23 123.2(3) . . ?
N1 C18 C23 118.1(3) . . ?
C20 C19 C18 117.0(3) . . ?
C20 C19 C25 121.4(3) . . ?
C18 C19 C25 121.5(3) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C18 116.7(3) . . ?
C22 C23 C24 122.1(3) . . ?
C18 C23 C24 121.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 112.4(3) . . ?
C27 C26 B1 127.3(3) . . ?
C31 C26 B1 120.2(3) . . ?
F27 C27 C28 115.4(3) . . ?
F27 C27 C26 120.4(3) . . ?
C28 C27 C26 124.2(3) . . ?
C29 C28 F28 120.0(3) . . ?
C29 C28 C27 120.2(3) . . ?
F28 C28 C27 119.8(3) . . ?
F29 C29 C28 121.2(3) . . ?
F29 C29 C30 119.9(3) . . ?
C28 C29 C30 118.9(3) . . ?
F30 C30 C31 120.9(3) . . ?
F30 C30 C29 119.9(3) . . ?
C31 C30 C29 119.3(3) . . ?
F31 C31 C30 116.2(3) . . ?
F31 C31 C26 118.8(3) . . ?
C30 C31 C26 125.0(3) . . ?
C37 C32 C33 112.5(3) . . ?
C37 C32 B1 127.9(3) . . ?
C33 C32 B1 119.5(3) . . ?
F33 C33 C34 116.1(3) . . ?
F33 C33 C32 118.6(3) . . ?
C34 C33 C32 125.3(3) . . ?
F34 C34 C33 121.2(3) . . ?
F34 C34 C35 119.5(3) . . ?
C33 C34 C35 119.3(3) . . ?
F35 C35 C36 120.3(3) . . ?
F35 C35 C34 121.0(3) . . ?
C36 C35 C34 118.6(3) . . ?
F36 C36 C35 119.5(3) . . ?
F36 C36 C37 120.5(3) . . ?
C35 C36 C37 120.0(3) . . ?
F37 C37 C36 114.9(3) . . ?
F37 C37 C32 121.0(3) . . ?
C36 C37 C32 124.2(3) . . ?
C39 C38 C43 112.2(3) . . ?
C39 C38 B1 119.9(3) . . ?
C43 C38 B1 127.6(3) . . ?
F39 C39 C40 115.5(3) . . ?
F39 C39 C38 119.2(3) . . ?
C40 C39 C38 125.2(3) . . ?
F40 C40 C41 120.0(3) . . ?
F40 C40 C39 120.7(3) . . ?
C41 C40 C39 119.3(3) . . ?
F41 C41 C42 120.8(3) . . ?
F41 C41 C40 120.7(3) . . ?
C42 C41 C40 118.3(3) . . ?
F42 C42 C41 119.7(3) . . ?
F42 C42 C43 119.5(3) . . ?
C41 C42 C43 120.8(3) . . ?
F43 C43 C42 114.9(3) . . ?
F43 C43 C38 121.0(3) . . ?
C42 C43 C38 124.0(3) . . ?
C45 C44 C49 118.8(4) . . ?
C45 C44 H44 120.6 . . ?
C49 C44 H44 120.6 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C46 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C44 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C17 Cr1 C5 135.22(12) . . ?
C17 Cr1 C9 125.48(13) . . ?
C5 Cr1 C9 99.27(12) . . ?
C17 Cr1 C1 132.22(12) . . ?
C5 Cr1 C1 39.38(11) . . ?
C9 Cr1 C1 88.49(12) . . ?
C17 Cr1 C8 138.93(13) . . ?
C5 Cr1 C8 75.15(11) . . ?
C9 Cr1 C8 38.89(12) . . ?
C1 Cr1 C8 88.83(12) . . ?
C17 Cr1 C4 97.07(12) . . ?
C5 Cr1 C4 38.40(11) . . ?
C9 Cr1 C4 136.87(12) . . ?
C1 Cr1 C4 63.57(11) . . ?
C8 Cr1 C4 104.66(12) . . ?
C17 Cr1 C10 87.84(13) . . ?
C5 Cr1 C10 136.31(12) . . ?
C9 Cr1 C10 38.03(12) . . ?
C1 Cr1 C10 121.96(13) . . ?
C8 Cr1 C10 63.96(12) . . ?
C4 Cr1 C10 165.80(12) . . ?
C17 Cr1 C12 103.66(13) . . ?
C5 Cr1 C12 94.33(12) . . ?
C9 Cr1 C12 63.22(13) . . ?
C1 Cr1 C12 122.70(12) . . ?
C8 Cr1 C12 37.72(12) . . ?
C4 Cr1 C12 103.50(12) . . ?
C10 Cr1 C12 62.33(13) . . ?
C17 Cr1 C3 76.82(12) . . ?
C5 Cr1 C3 63.11(11) . . ?
C9 Cr1 C3 149.00(12) . . ?
C1 Cr1 C3 61.48(11) . . ?
C8 Cr1 C3 138.09(12) . . ?
C4 Cr1 C3 37.22(11) . . ?
C10 Cr1 C3 156.40(12) . . ?
C12 Cr1 C3 138.47(12) . . ?
C17 Cr1 C11 76.89(13) . . ?
C5 Cr1 C11 130.57(12) . . ?
C9 Cr1 C11 62.74(13) . . ?
C1 Cr1 C11 149.38(12) . . ?
C8 Cr1 C11 62.49(12) . . ?
C4 Cr1 C11 130.96(13) . . ?
C10 Cr1 C11 37.39(13) . . ?
C12 Cr1 C11 36.27(12) . . ?
C3 Cr1 C11 148.20(13) . . ?
C17 Cr1 C2 95.41(12) . . ?
C5 Cr1 C2 64.15(11) . . ?
C9 Cr1 C2 113.71(12) . . ?
C1 Cr1 C2 36.90(10) . . ?
C8 Cr1 C2 125.47(11) . . ?
C4 Cr1 C2 62.85(11) . . ?
C10 Cr1 C2 130.14(13) . . ?
C12 Cr1 C2 158.05(12) . . ?
C3 Cr1 C2 36.64(11) . . ?
C11 Cr1 C2 164.41(12) . . ?
C17 N1 C18 175.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.065