# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?

_publ_section_title              
;
Reactions of Ar'CrCrAr' with N2O or N3(1-Ad):
Complete Cleavage of the Cr-Cr Quintuple Interaction
;
loop_
_publ_author_name
_publ_author_address
C.Ni
;Department of Chemistry
University of California, Davis
1 Shields Ave
Davis, CA 95616
;
B.D.Ellis
;Department of Chemistry
University of California, Davis
1 Shields Ave
Davis, CA 95616
;
G.J.Long
;Department of Chemistry
University of Missouri-Rolla
1870 Miner Circle
Rolla, MO 65409
;
'Power, Philip P.'
;Department of Chemistry
University of California, Davis
1 Shields Ave
Davis, CA 95616
;
_publ_contact_author_address     
;
Department of Chemistry
University of California, Davis
1 Shields Ave
Davis, CA 95616
;
_publ_contact_author_email       pppower@ucdavis.edu

_publ_contact_author_name        'Power, Philip P.'
# Attachment 'D_Cr_O.cif'

data_p21
_database_code_depnum_ccdc_archive 'CCDC 720261'
_publ_section_abstract           
;
?
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H74 Cr2 O3'
_chemical_formula_sum            'C60 H74 Cr2 O3'
_chemical_formula_weight         947.19

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'
O O 0.0106 0.0060 '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   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.960(2)
_cell_length_b                   16.720(3)
_cell_length_c                   12.861(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.967(3)
_cell_angle_gamma                90.00
_cell_volume                     2570.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    6699
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      24.87

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_process_details   SADABS-2007/4

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28798
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.50
_reflns_number_total             11730
_reflns_number_gt                9000
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1023P)^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_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         11730
_refine_ls_number_parameters     602
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Cr1 Cr 0.70288(5) 0.20752(3) 0.31112(5) 0.02492(15) Uani 1 1 d . . .
Cr2 Cr 0.80155(6) 0.29428(4) 0.18228(5) 0.02905(17) Uani 1 1 d . . .
O1 O 0.7692(3) 0.19150(17) 0.1886(2) 0.0333(7) Uani 1 1 d . . .
O2 O 0.7637(3) 0.30657(17) 0.3148(2) 0.0327(7) Uani 1 1 d . . .
O3 O 0.7392(3) 0.3558(2) 0.1079(3) 0.0432(8) Uani 1 1 d . . .
C1 C 0.5359(3) 0.2041(2) 0.2970(3) 0.0227(7) Uani 1 1 d . . .
C2 C 0.4457(3) 0.2436(2) 0.2479(3) 0.0219(7) Uani 1 1 d . . .
C3 C 0.3381(3) 0.2183(2) 0.2676(3) 0.0260(8) Uani 1 1 d . . .
H3 H 0.2762 0.2452 0.2352 0.031 Uiso 1 1 calc R . .
C4 C 0.3191(3) 0.1545(2) 0.3337(3) 0.0290(8) Uani 1 1 d . . .
H4 H 0.2444 0.1381 0.3449 0.035 Uiso 1 1 calc R . .
C5 C 0.4067(3) 0.1146(2) 0.3834(3) 0.0276(8) Uani 1 1 d . . .
H5 H 0.3936 0.0711 0.4289 0.033 Uiso 1 1 calc R . .
C6 C 0.5159(3) 0.1407(2) 0.3644(3) 0.0235(8) Uani 1 1 d . . .
C7 C 0.4637(3) 0.3161(2) 0.1822(3) 0.0235(8) Uani 1 1 d . . .
C8 C 0.4817(3) 0.3902(2) 0.2317(3) 0.0249(8) Uani 1 1 d . . .
C9 C 0.4945(4) 0.4582(2) 0.1689(3) 0.0296(9) Uani 1 1 d . . .
H9 H 0.5041 0.5092 0.2007 0.036 Uiso 1 1 calc R . .
C10 C 0.4932(4) 0.4520(2) 0.0621(3) 0.0315(9) Uani 1 1 d . . .
H10 H 0.5035 0.4983 0.0208 0.038 Uiso 1 1 calc R . .
C11 C 0.4769(4) 0.3781(2) 0.0145(3) 0.0292(9) Uani 1 1 d . . .
H11 H 0.4767 0.3744 -0.0592 0.035 Uiso 1 1 calc R . .
C12 C 0.4612(3) 0.3102(2) 0.0724(3) 0.0250(8) Uani 1 1 d . . .
C13 C 0.6216(3) 0.1079(2) 0.4141(3) 0.0225(7) Uani 1 1 d . . .
C14 C 0.6831(3) 0.0474(2) 0.3614(3) 0.0225(8) Uani 1 1 d . . .
C15 C 0.7872(3) 0.0250(2) 0.4030(3) 0.0264(8) Uani 1 1 d . . .
H15 H 0.8288 -0.0150 0.3688 0.032 Uiso 1 1 calc R . .
C16 C 0.8319(4) 0.0597(2) 0.4932(3) 0.0273(8) Uani 1 1 d . . .
H16 H 0.9028 0.0431 0.5209 0.033 Uiso 1 1 calc R . .
C17 C 0.7717(3) 0.1190(2) 0.5428(3) 0.0270(8) Uani 1 1 d . . .
H17 H 0.8023 0.1425 0.6048 0.032 Uiso 1 1 calc R . .
C18 C 0.6686(3) 0.1446(2) 0.5040(3) 0.0241(8) Uani 1 1 d . . .
C19 C 0.4826(4) 0.3990(2) 0.3488(3) 0.0285(9) Uani 1 1 d . . .
H19 H 0.4891 0.3441 0.3794 0.034 Uiso 1 1 calc R . .
C20 C 0.5807(4) 0.4479(2) 0.3920(3) 0.0311(9) Uani 1 1 d . . .
H20A H 0.6505 0.4267 0.3651 0.047 Uiso 1 1 calc R . .
H20B H 0.5834 0.4446 0.4681 0.047 Uiso 1 1 calc R . .
H20C H 0.5716 0.5038 0.3705 0.047 Uiso 1 1 calc R . .
C21 C 0.3721(4) 0.4345(3) 0.3824(4) 0.0391(11) Uani 1 1 d . . .
H21A H 0.3582 0.4851 0.3457 0.059 Uiso 1 1 calc R . .
H21B H 0.3758 0.4442 0.4576 0.059 Uiso 1 1 calc R . .
H21C H 0.3111 0.3970 0.3655 0.059 Uiso 1 1 calc R . .
C22 C 0.4436(4) 0.2300(2) 0.0186(3) 0.0313(9) Uani 1 1 d . . .
H22 H 0.3981 0.1955 0.0645 0.038 Uiso 1 1 calc R . .
C23 C 0.5555(5) 0.1888(3) 0.0044(5) 0.0544(15) Uani 1 1 d . . .
H23A H 0.6034 0.2230 -0.0371 0.082 Uiso 1 1 calc R . .
H23B H 0.5433 0.1377 -0.0315 0.082 Uiso 1 1 calc R . .
H23C H 0.5920 0.1791 0.0727 0.082 Uiso 1 1 calc R . .
C24 C 0.3807(4) 0.2375(3) -0.0871(3) 0.0400(11) Uani 1 1 d . . .
H24A H 0.3101 0.2660 -0.0781 0.060 Uiso 1 1 calc R . .
H24B H 0.3651 0.1840 -0.1152 0.060 Uiso 1 1 calc R . .
H24C H 0.4268 0.2673 -0.1354 0.060 Uiso 1 1 calc R . .
C25 C 0.6323(3) 0.0049(2) 0.2657(3) 0.0256(8) Uani 1 1 d . . .
H25 H 0.5754 0.0417 0.2328 0.031 Uiso 1 1 calc R . .
C26 C 0.7167(4) -0.0144(3) 0.1847(3) 0.0366(10) Uani 1 1 d . . .
H26A H 0.7598 0.0338 0.1693 0.055 Uiso 1 1 calc R . .
H26B H 0.6777 -0.0331 0.1211 0.055 Uiso 1 1 calc R . .
H26C H 0.7675 -0.0562 0.2112 0.055 Uiso 1 1 calc R . .
C27 C 0.5703(5) -0.0702(3) 0.3012(4) 0.0416(11) Uani 1 1 d . . .
H27A H 0.5316 -0.0951 0.2411 0.062 Uiso 1 1 calc R . .
H27B H 0.5155 -0.0552 0.3527 0.062 Uiso 1 1 calc R . .
H27C H 0.6241 -0.1081 0.3324 0.062 Uiso 1 1 calc R . .
C28 C 0.6059(3) 0.2105(2) 0.5606(3) 0.0278(8) Uani 1 1 d . . .
H28 H 0.5406 0.2271 0.5150 0.033 Uiso 1 1 calc R . .
C29 C 0.6801(4) 0.2842(3) 0.5795(4) 0.0362(10) Uani 1 1 d . . .
H29A H 0.6355 0.3273 0.6088 0.054 Uiso 1 1 calc R . .
H29B H 0.7103 0.3018 0.5135 0.054 Uiso 1 1 calc R . .
H29C H 0.7418 0.2705 0.6284 0.054 Uiso 1 1 calc R . .
C30 C 0.5608(5) 0.1786(3) 0.6623(4) 0.0428(12) Uani 1 1 d . . .
H30A H 0.6232 0.1594 0.7071 0.064 Uiso 1 1 calc R . .
H30B H 0.5090 0.1344 0.6472 0.064 Uiso 1 1 calc R . .
H30C H 0.5214 0.2215 0.6979 0.064 Uiso 1 1 calc R . .
C31 C 0.9621(3) 0.3314(2) 0.1742(3) 0.0210(7) Uani 1 1 d . . .
C32 C 1.0130(3) 0.3028(2) 0.0842(3) 0.0231(7) Uani 1 1 d . . .
C33 C 1.1182(3) 0.3309(2) 0.0574(3) 0.0284(8) Uani 1 1 d . . .
H33 H 1.1526 0.3102 -0.0025 0.034 Uiso 1 1 calc R . .
C34 C 1.1727(3) 0.3884(2) 0.1168(3) 0.0269(8) Uani 1 1 d . . .
H34 H 1.2429 0.4089 0.0969 0.032 Uiso 1 1 calc R . .
C35 C 1.1232(3) 0.4163(2) 0.2067(3) 0.0254(8) Uani 1 1 d . . .
H35 H 1.1610 0.4555 0.2483 0.030 Uiso 1 1 calc R . .
C36 C 1.0204(3) 0.3882(2) 0.2365(3) 0.0222(7) Uani 1 1 d . . .
C37 C 0.9535(3) 0.2391(2) 0.0219(3) 0.0212(7) Uani 1 1 d . . .
C38 C 0.9710(3) 0.1570(2) 0.0496(3) 0.0252(8) Uani 1 1 d . . .
C39 C 0.9095(4) 0.0992(2) -0.0053(3) 0.0277(8) Uani 1 1 d . . .
H39 H 0.9212 0.0444 0.0111 0.033 Uiso 1 1 calc R . .
C40 C 0.8335(4) 0.1190(2) -0.0817(3) 0.0329(9) Uani 1 1 d . . .
H40 H 0.7897 0.0785 -0.1151 0.040 Uiso 1 1 calc R . .
C41 C 0.8196(4) 0.1986(2) -0.1112(3) 0.0314(9) Uani 1 1 d . . .
H41 H 0.7683 0.2118 -0.1666 0.038 Uiso 1 1 calc R . .
C42 C 0.8797(4) 0.2589(2) -0.0608(3) 0.0263(8) Uani 1 1 d . . .
C43 C 0.9728(3) 0.4184(2) 0.3360(3) 0.0221(8) Uani 1 1 d . . .
C44 C 0.9084(3) 0.4886(2) 0.3363(3) 0.0244(8) Uani 1 1 d . . .
C45 C 0.8619(3) 0.5127(2) 0.4291(3) 0.0285(8) Uani 1 1 d . . .
H45 H 0.8175 0.5597 0.4302 0.034 Uiso 1 1 calc R . .
C46 C 0.8791(4) 0.4695(2) 0.5193(3) 0.0293(9) Uani 1 1 d . . .
H46 H 0.8447 0.4857 0.5814 0.035 Uiso 1 1 calc R . .
C47 C 0.9469(4) 0.4022(2) 0.5191(3) 0.0292(9) Uani 1 1 d . . .
H47 H 0.9603 0.3736 0.5821 0.035 Uiso 1 1 calc R . .
C48 C 0.9953(3) 0.3759(2) 0.4296(3) 0.0249(8) Uani 1 1 d . . .
C49 C 1.0576(4) 0.1335(2) 0.1320(3) 0.0303(9) Uani 1 1 d . . .
H49 H 1.0821 0.1829 0.1701 0.036 Uiso 1 1 calc R . .
C50 C 1.0096(4) 0.0752(3) 0.2112(4) 0.0396(11) Uani 1 1 d . . .
H50A H 0.9436 0.0991 0.2419 0.059 Uiso 1 1 calc R . .
H50B H 1.0663 0.0642 0.2662 0.059 Uiso 1 1 calc R . .
H50C H 0.9884 0.0252 0.1762 0.059 Uiso 1 1 calc R . .
C51 C 1.1598(4) 0.0973(3) 0.0814(4) 0.0399(11) Uani 1 1 d . . .
H51A H 1.1372 0.0497 0.0415 0.060 Uiso 1 1 calc R . .
H51B H 1.2156 0.0823 0.1355 0.060 Uiso 1 1 calc R . .
H51C H 1.1922 0.1367 0.0347 0.060 Uiso 1 1 calc R . .
C52 C 0.8720(4) 0.3441(2) -0.1028(3) 0.0370(10) Uani 1 1 d . . .
H52 H 0.8997 0.3815 -0.0469 0.044 Uiso 1 1 calc R . .
C53 C 0.7550(5) 0.3693(3) -0.1371(4) 0.0510(14) Uani 1 1 d . . .
H53A H 0.7282 0.3351 -0.1946 0.077 Uiso 1 1 calc R . .
H53B H 0.7560 0.4251 -0.1603 0.077 Uiso 1 1 calc R . .
H53C H 0.7050 0.3640 -0.0787 0.077 Uiso 1 1 calc R . .
C54 C 0.9510(5) 0.3493(3) -0.1941(4) 0.0492(13) Uani 1 1 d . . .
H54A H 0.9289 0.3096 -0.2469 0.074 Uiso 1 1 calc R . .
H54B H 1.0279 0.3387 -0.1690 0.074 Uiso 1 1 calc R . .
H54C H 0.9467 0.4030 -0.2246 0.074 Uiso 1 1 calc R . .
C55 C 0.8883(4) 0.5392(2) 0.2382(3) 0.0277(8) Uani 1 1 d . . .
H55 H 0.9272 0.5123 0.1801 0.033 Uiso 1 1 calc R . .
C56 C 0.7664(4) 0.5449(3) 0.2074(4) 0.0465(12) Uani 1 1 d . . .
H56A H 0.7350 0.4910 0.1996 0.070 Uiso 1 1 calc R . .
H56B H 0.7577 0.5736 0.1413 0.070 Uiso 1 1 calc R . .
H56C H 0.7268 0.5738 0.2613 0.070 Uiso 1 1 calc R . .
C57 C 0.9402(5) 0.6223(3) 0.2531(4) 0.0430(12) Uani 1 1 d . . .
H57A H 0.9287 0.6535 0.1891 0.064 Uiso 1 1 calc R . .
H57B H 1.0205 0.6170 0.2691 0.064 Uiso 1 1 calc R . .
H57C H 0.9045 0.6497 0.3106 0.064 Uiso 1 1 calc R . .
C58 C 1.0702(3) 0.3022(2) 0.4332(3) 0.0290(8) Uani 1 1 d . . .
H58 H 1.1104 0.2998 0.3664 0.035 Uiso 1 1 calc R . .
C59 C 1.0017(4) 0.2257(2) 0.4420(4) 0.0458(12) Uani 1 1 d . . .
H59A H 0.9603 0.2269 0.5064 0.069 Uiso 1 1 calc R . .
H59B H 1.0519 0.1793 0.4429 0.069 Uiso 1 1 calc R . .
H59C H 0.9489 0.2216 0.3823 0.069 Uiso 1 1 calc R . .
C60 C 1.1582(4) 0.3053(3) 0.5221(3) 0.0375(10) Uani 1 1 d . . .
H60A H 1.1219 0.2974 0.5885 0.056 Uiso 1 1 calc R . .
H60B H 1.1955 0.3575 0.5222 0.056 Uiso 1 1 calc R . .
H60C H 1.2136 0.2630 0.5125 0.056 Uiso 1 1 calc R . .

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
Cr1 0.0276(3) 0.0222(3) 0.0248(3) 0.0017(3) -0.0008(2) -0.0011(2)
Cr2 0.0344(4) 0.0237(3) 0.0286(3) 0.0075(3) -0.0050(3) -0.0059(3)
O1 0.0405(17) 0.0216(15) 0.0384(17) -0.0057(12) 0.0085(13) -0.0034(12)
O2 0.0400(17) 0.0216(15) 0.0367(16) -0.0044(12) 0.0032(13) -0.0051(12)
O3 0.049(2) 0.0410(18) 0.0394(18) 0.0107(14) -0.0018(15) 0.0063(14)
C1 0.0285(19) 0.0222(18) 0.0173(16) -0.0046(15) -0.0007(13) 0.0015(15)
C2 0.031(2) 0.0144(16) 0.0204(17) -0.0022(13) 0.0007(15) -0.0013(14)
C3 0.032(2) 0.0208(19) 0.0249(18) 0.0004(15) -0.0043(15) 0.0058(15)
C4 0.031(2) 0.0228(19) 0.033(2) -0.0013(16) 0.0000(17) -0.0058(16)
C5 0.034(2) 0.0225(19) 0.026(2) 0.0013(16) -0.0007(17) -0.0025(15)
C6 0.034(2) 0.0159(17) 0.0208(18) -0.0024(14) -0.0027(15) -0.0021(14)
C7 0.0242(19) 0.0175(18) 0.029(2) -0.0013(14) -0.0016(15) 0.0018(13)
C8 0.027(2) 0.0185(18) 0.029(2) 0.0011(15) -0.0030(16) -0.0002(14)
C9 0.042(2) 0.0119(17) 0.034(2) 0.0008(15) -0.0032(18) -0.0001(15)
C10 0.041(2) 0.0165(18) 0.037(2) 0.0037(16) -0.0045(19) 0.0011(16)
C11 0.043(2) 0.024(2) 0.0197(18) 0.0041(15) -0.0038(17) -0.0005(16)
C12 0.031(2) 0.0185(19) 0.0247(19) -0.0005(14) -0.0059(15) -0.0037(14)
C13 0.033(2) 0.0142(16) 0.0204(18) 0.0050(13) 0.0002(15) -0.0008(14)
C14 0.036(2) 0.0118(16) 0.0200(18) 0.0002(13) 0.0036(15) -0.0012(14)
C15 0.036(2) 0.0138(17) 0.029(2) 0.0033(14) 0.0007(17) 0.0010(14)
C16 0.035(2) 0.0169(18) 0.030(2) 0.0059(15) -0.0041(17) -0.0004(15)
C17 0.037(2) 0.0172(18) 0.026(2) 0.0006(15) -0.0014(16) -0.0024(15)
C18 0.035(2) 0.0131(16) 0.0244(19) -0.0006(14) 0.0004(16) -0.0016(14)
C19 0.038(2) 0.0206(19) 0.027(2) -0.0007(15) -0.0034(17) -0.0005(16)
C20 0.040(2) 0.025(2) 0.028(2) -0.0036(16) -0.0028(18) -0.0005(17)
C21 0.040(3) 0.046(3) 0.031(2) -0.006(2) -0.001(2) -0.002(2)
C22 0.045(3) 0.023(2) 0.026(2) -0.0058(15) 0.0000(18) -0.0070(16)
C23 0.071(4) 0.025(2) 0.066(4) -0.020(2) -0.025(3) 0.015(2)
C24 0.043(3) 0.046(3) 0.031(2) -0.012(2) -0.005(2) 0.004(2)
C25 0.034(2) 0.0185(18) 0.0237(19) -0.0014(14) -0.0010(16) -0.0024(15)
C26 0.050(3) 0.030(2) 0.030(2) -0.0067(17) 0.0027(19) -0.0066(19)
C27 0.059(3) 0.030(2) 0.036(2) -0.0070(19) 0.002(2) -0.020(2)
C28 0.037(2) 0.0201(18) 0.0261(19) -0.0064(16) -0.0050(16) 0.0013(17)
C29 0.049(3) 0.021(2) 0.038(2) -0.0058(18) -0.001(2) 0.0028(18)
C30 0.062(3) 0.029(2) 0.038(3) -0.0077(19) 0.016(2) -0.003(2)
C31 0.0280(19) 0.0153(16) 0.0197(18) 0.0049(13) -0.0015(15) 0.0004(14)
C32 0.035(2) 0.0122(16) 0.0216(17) 0.0017(14) -0.0006(15) 0.0019(14)
C33 0.036(2) 0.0194(18) 0.031(2) 0.0009(15) 0.0072(17) 0.0032(15)
C34 0.028(2) 0.0195(18) 0.033(2) 0.0050(16) 0.0012(16) 0.0008(15)
C35 0.034(2) 0.0163(17) 0.026(2) 0.0022(14) -0.0039(16) 0.0006(14)
C36 0.031(2) 0.0134(16) 0.0216(18) 0.0002(13) -0.0018(15) 0.0041(14)
C37 0.035(2) 0.0122(15) 0.0170(17) 0.0007(13) 0.0071(15) -0.0024(14)
C38 0.038(2) 0.0134(17) 0.0238(19) -0.0001(14) 0.0015(16) -0.0004(15)
C39 0.040(2) 0.0113(16) 0.032(2) -0.0038(14) 0.0035(18) 0.0001(15)
C40 0.047(3) 0.0184(19) 0.033(2) -0.0062(16) -0.0003(19) -0.0039(17)
C41 0.047(2) 0.0193(19) 0.028(2) -0.0008(16) -0.0028(17) -0.0014(17)
C42 0.041(2) 0.0180(18) 0.0200(19) -0.0048(14) 0.0039(17) -0.0003(16)
C43 0.031(2) 0.0148(17) 0.0203(18) -0.0011(13) -0.0022(15) -0.0057(14)
C44 0.028(2) 0.0206(18) 0.0246(19) -0.0008(14) -0.0026(15) -0.0031(14)
C45 0.035(2) 0.0201(19) 0.030(2) -0.0045(15) 0.0014(17) -0.0008(15)
C46 0.043(2) 0.028(2) 0.0171(18) -0.0041(15) 0.0056(16) -0.0074(17)
C47 0.043(2) 0.0219(19) 0.023(2) 0.0027(15) -0.0020(17) -0.0051(16)
C48 0.034(2) 0.0164(17) 0.0245(19) 0.0030(14) -0.0029(16) -0.0076(14)
C49 0.044(2) 0.0149(18) 0.032(2) 0.0017(15) -0.0036(18) 0.0013(15)
C50 0.052(3) 0.028(2) 0.038(3) 0.0131(19) -0.004(2) -0.0023(19)
C51 0.039(3) 0.029(2) 0.051(3) -0.007(2) 0.001(2) 0.0043(18)
C52 0.068(3) 0.0154(19) 0.027(2) -0.0002(15) -0.011(2) 0.0002(18)
C53 0.085(4) 0.022(2) 0.045(3) -0.003(2) -0.019(3) 0.011(2)
C54 0.089(4) 0.026(2) 0.032(3) 0.0035(19) 0.001(3) -0.011(2)
C55 0.040(2) 0.0156(18) 0.028(2) 0.0024(15) 0.0005(17) 0.0012(15)
C56 0.050(3) 0.044(3) 0.046(3) 0.014(2) -0.002(2) 0.004(2)
C57 0.072(3) 0.024(2) 0.033(2) 0.0035(18) 0.006(2) -0.009(2)
C58 0.038(2) 0.0202(19) 0.028(2) 0.0064(16) -0.0034(16) -0.0004(16)
C59 0.051(3) 0.015(2) 0.071(3) 0.007(2) -0.015(3) -0.0037(17)
C60 0.043(3) 0.028(2) 0.041(2) 0.0024(19) -0.007(2) -0.0014(18)

_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
Cr1 O1 1.808(3) . ?
Cr1 O2 1.809(3) . ?
Cr1 C1 1.999(4) . ?
Cr1 C13 2.358(4) . ?
Cr1 Cr2 2.5252(8) . ?
Cr2 O3 1.575(3) . ?
Cr2 O1 1.764(3) . ?
Cr2 O2 1.790(3) . ?
Cr2 C31 2.024(4) . ?
C1 C6 1.396(5) . ?
C1 C2 1.397(5) . ?
C2 C3 1.386(5) . ?
C2 C7 1.498(5) . ?
C3 C4 1.387(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(6) . ?
C5 H5 0.9500 . ?
C6 C13 1.500(5) . ?
C7 C8 1.406(5) . ?
C7 C12 1.414(5) . ?
C8 C9 1.406(5) . ?
C8 C19 1.513(6) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(5) . ?
C11 H11 0.9500 . ?
C12 C22 1.521(5) . ?
C13 C18 1.408(5) . ?
C13 C14 1.434(5) . ?
C14 C15 1.389(6) . ?
C14 C25 1.529(5) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(6) . ?
C17 H17 0.9500 . ?
C18 C28 1.531(5) . ?
C19 C20 1.520(6) . ?
C19 C21 1.526(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.522(7) . ?
C22 C24 1.535(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.511(6) . ?
C25 C27 1.535(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.528(6) . ?
C28 C29 1.532(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.410(5) . ?
C31 C36 1.411(5) . ?
C32 C33 1.398(6) . ?
C32 C37 1.497(5) . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(6) . ?
C35 H35 0.9500 . ?
C36 C43 1.506(5) . ?
C37 C42 1.399(5) . ?
C37 C38 1.432(5) . ?
C38 C39 1.392(5) . ?
C38 C49 1.509(6) . ?
C39 C40 1.356(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(6) . ?
C41 H41 0.9500 . ?
C42 C52 1.525(5) . ?
C43 C44 1.405(5) . ?
C43 C48 1.415(5) . ?
C44 C45 1.394(5) . ?
C44 C55 1.530(5) . ?
C45 C46 1.375(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(6) . ?
C47 H47 0.9500 . ?
C48 C58 1.524(6) . ?
C49 C51 1.529(6) . ?
C49 C50 1.535(6) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.512(7) . ?
C52 C54 1.535(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.501(6) . ?
C55 C57 1.532(6) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.526(6) . ?
C58 C60 1.527(6) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
O1 Cr1 O2 88.30(13) . . ?
O1 Cr1 C1 112.55(14) . . ?
O2 Cr1 C1 115.32(15) . . ?
O1 Cr1 C13 125.90(13) . . ?
O2 Cr1 C13 143.63(13) . . ?
C1 Cr1 C13 66.50(14) . . ?
O1 Cr1 Cr2 44.31(9) . . ?
O2 Cr1 Cr2 45.13(9) . . ?
C1 Cr1 Cr2 116.39(11) . . ?
C13 Cr1 Cr2 170.12(9) . . ?
O3 Cr2 O1 124.37(17) . . ?
O3 Cr2 O2 111.94(16) . . ?
O1 Cr2 O2 90.26(13) . . ?
O3 Cr2 C31 101.45(16) . . ?
O1 Cr2 C31 120.73(15) . . ?
O2 Cr2 C31 106.57(14) . . ?
O3 Cr2 Cr1 123.50(13) . . ?
O1 Cr2 Cr1 45.71(10) . . ?
O2 Cr2 Cr1 45.74(9) . . ?
C31 Cr2 Cr1 132.48(11) . . ?
Cr2 O1 Cr1 89.97(13) . . ?
Cr2 O2 Cr1 89.13(13) . . ?
C6 C1 C2 119.5(4) . . ?
C6 C1 Cr1 99.1(3) . . ?
C2 C1 Cr1 141.4(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 120.1(3) . . ?
C1 C2 C7 120.9(3) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C5 121.6(4) . . ?
C1 C6 C13 112.4(3) . . ?
C5 C6 C13 126.0(3) . . ?
C8 C7 C12 120.7(3) . . ?
C8 C7 C2 118.7(3) . . ?
C12 C7 C2 120.6(3) . . ?
C7 C8 C9 118.1(4) . . ?
C7 C8 C19 122.2(3) . . ?
C9 C8 C19 119.7(3) . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C22 120.1(3) . . ?
C7 C12 C22 120.9(3) . . ?
C18 C13 C14 119.8(3) . . ?
C18 C13 C6 119.8(3) . . ?
C14 C13 C6 119.6(3) . . ?
C18 C13 Cr1 89.6(2) . . ?
C14 C13 Cr1 90.3(2) . . ?
C6 C13 Cr1 82.0(2) . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 C25 120.7(3) . . ?
C13 C14 C25 120.8(3) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 C28 119.7(3) . . ?
C13 C18 C28 121.1(3) . . ?
C8 C19 C20 113.3(3) . . ?
C8 C19 C21 110.1(3) . . ?
C20 C19 C21 110.7(3) . . ?
C8 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 C23 110.2(4) . . ?
C12 C22 C24 112.7(4) . . ?
C23 C22 C24 109.7(4) . . ?
C12 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C14 113.4(3) . . ?
C26 C25 C27 111.8(4) . . ?
C14 C25 C27 108.9(3) . . ?
C26 C25 H25 107.5 . . ?
C14 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C18 110.4(3) . . ?
C30 C28 C29 111.4(3) . . ?
C18 C28 C29 111.4(3) . . ?
C30 C28 H28 107.9 . . ?
C18 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 Cr2 112.0(3) . . ?
C36 C31 Cr2 128.9(3) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 C37 121.5(3) . . ?
C31 C32 C37 118.0(3) . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 119.9(3) . . ?
C35 C36 C43 119.1(3) . . ?
C31 C36 C43 121.0(3) . . ?
C42 C37 C38 120.0(3) . . ?
C42 C37 C32 121.0(3) . . ?
C38 C37 C32 119.1(3) . . ?
C39 C38 C37 118.0(3) . . ?
C39 C38 C49 120.9(3) . . ?
C37 C38 C49 121.1(3) . . ?
C40 C39 C38 121.8(4) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C37 119.1(4) . . ?
C41 C42 C52 119.4(4) . . ?
C37 C42 C52 121.3(3) . . ?
C44 C43 C48 120.4(4) . . ?
C44 C43 C36 120.4(3) . . ?
C48 C43 C36 119.2(3) . . ?
C45 C44 C43 118.5(3) . . ?
C45 C44 C55 119.4(3) . . ?
C43 C44 C55 122.0(3) . . ?
C46 C45 C44 121.3(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 119.7(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C43 118.5(4) . . ?
C47 C48 C58 119.7(3) . . ?
C43 C48 C58 121.7(4) . . ?
C38 C49 C51 110.1(4) . . ?
C38 C49 C50 111.6(4) . . ?
C51 C49 C50 110.8(4) . . ?
C38 C49 H49 108.1 . . ?
C51 C49 H49 108.1 . . ?
C50 C49 H49 108.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C42 114.0(4) . . ?
C53 C52 C54 110.4(4) . . ?
C42 C52 C54 107.0(4) . . ?
C53 C52 H52 108.4 . . ?
C42 C52 H52 108.4 . . ?
C54 C52 H52 108.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C44 112.1(4) . . ?
C56 C55 C57 111.1(4) . . ?
C44 C55 C57 110.3(3) . . ?
C56 C55 H55 107.7 . . ?
C44 C55 H55 107.7 . . ?
C57 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 C59 111.3(4) . . ?
C48 C58 C60 112.6(3) . . ?
C59 C58 C60 109.3(4) . . ?
C48 C58 H58 107.8 . . ?
C59 C58 H58 107.8 . . ?
C60 C58 H58 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.099


data_cbn47fmi
_database_code_depnum_ccdc_archive 'CCDC 720262'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H89 Cr2 N3, C6 H14'
_chemical_formula_sum            'C76 H103 Cr2 N3'
_chemical_formula_weight         1162.61

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'
N N 0.0061 0.0033 '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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   13.5244(10)
_cell_length_b                   23.2443(18)
_cell_length_c                   22.0876(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4190(10)
_cell_angle_gamma                90.00
_cell_volume                     6660.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Dark_Amber
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9535
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_process_details   'SADABS 2008/3 (Sheldrick, 2008)'

_exptl_special_details           
;
A dark Amber colored block with approximate orthogonal dimensions 0.13 x 0.11
x 0.07mm3 was placed and optically centered on the Bruker APEXII(1) CCD
diffractometer at -183\%C. The initial unit cell was indexed using a
least-squares analysis of a random set of reflections collected from three
series of 0.3\%wide omega-scans, 10 seconds per frame, and 30 frames per series
that were well distributed in reciprocal space. Four omega-scan data frame
series were collected [MoKa] with 0.3\%wide scans, 30 seconds per frame and
606,455,606,455 frames collected per series at varying phi angles (phi=0\%,
90\%, 180\%, 270\%, respectively.

;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51038
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         26.42
_reflns_number_total             13646
_reflns_number_gt                9983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (2.2-0) (Bruker, 2007)'
_computing_cell_refinement       'SAINT (7.46A) (Bruker, 2006)'
_computing_data_reduction        'SAINT (7.46A) (Bruker, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97

_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.

Structural determination and Refinement:

The crystal to detector distance was 5.23cm, thus providing a complete sphere
of data to 2thetamax=52.90? A total of 68254 reflections were collected and
corrected for Lorentz and polarization effects and absorption using Blessing's
method as incorporated into the program SADABS(2,3) with 13996 unique. All
crystallographic calculations were performed on a Personal computer (PC) with
a Pentium 3.20GHz processor and 4GB of extended memory. The SHELXTL(4) program
package was implemented to determine the probable space group and set up the
initial files. System symmetry, systematic absences and intensity statistics
indicated the centrosymmetric monoclinic non-standard space group P21/n (no.
14). The structure was determined by direct methods with the successful
location of a majority of the molecule within the asymmetric unit using the
program XS(5). The structure was refined with XL(5). The 68254 data collected
were merged based upon identical indices yielding 51699 data [R(int)=0.0277]
that were merged during least-squares refinement to 9983 unique data
[R(int)=0.0508]. A series of least-squares difference-Fourier cycles were
required to locate the remaining non-hydrogen atoms. All full occupancy
non-hydrogen atoms were refined anisotropically. Hydrogen atoms were idealized
throughout the final convergence stage. Two terminal isopropyl groups were
optimized for disorder with occupancies found to be the same and 0.82:0.18.
SADI and EADP commands were used to restrain the minimal components bond
distances and thermal parameters to be the same as the higher occupancy part.
A single hexane solvent molecule was found. There were a few short
non-bonding hydrogen distances between the 0.18 partial occupancy component
and the hexane molecule. The final structure was refined to convergence with
R(F)=7.84%, wR(F2)=14.75%, GOF=1.089 for all 13646 unique reflections
[R(F)=5.15%, wR(F2)=13.73% for those 9983 data with Fo > 4sigma(Fo)]. The
final difference-Fourier map was featureless indicating that the structure is
both correct and complete. An empirical correction for extinction was also
attempted but found to be negative and therefore not applied.

During the CIF checking routine, Checkcif indicated that a void space of 38A3
existed and that SQUEEZE/CALC SOLV needed to be run. This was done and no
atoms were found in this void space with the SQUEEZE output details appended
to the end of this file.

References:

1. Bruker (2007) APEX (Version 2.0.2) and SAINT (Version 7.46A). Bruker
AXS Inc., Madison, Wisconsin, USA.

2. An Empirical Correction for Absorption Anisotropy, Blessing, R. H.
(1995). Acta Cryst., A51, 33-38.

3. Sheldrick, G.M., SADABS (2008/1) Version 2.10, 'Siemens Area Detector
Absorption Correction' Universit\"at G\"ottingen: G\"ottingen, Germany.

4. Sheldrick, G.M., (2002). SHELXTL. Version 6.1. Bruker AXS Inc.,
Madison, Wisconsin, USA.

5. Sheldrick, G. M., (1997). SHELXS97 and SHELXL97. Universit\"at
G\"ottingen: G\"ottingen, Germany.

;

_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^)+(0.0735P)^2^+3.7275P] 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         13646
_refine_ls_number_parameters     778
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.091
_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
Cr1 Cr 0.31220(3) 0.629908(17) 0.635185(18) 0.02084(11) Uani 1 1 d . . .
Cr2 Cr 0.21703(3) 0.638329(17) 0.770728(17) 0.01766(10) Uani 1 1 d . B .
N1 N 0.46066(15) 0.62815(9) 0.69769(10) 0.0227(4) Uani 1 1 d . . .
N2 N 0.42166(15) 0.63031(9) 0.74655(9) 0.0208(4) Uani 1 1 d . . .
N3 N 0.32118(15) 0.63133(9) 0.72643(9) 0.0205(4) Uani 1 1 d . . .
C1 C 0.15573(18) 0.62916(10) 0.58577(11) 0.0191(5) Uani 1 1 d . . .
C2 C 0.1551(2) 0.62589(10) 0.52205(11) 0.0226(5) Uani 1 1 d . . .
C3 C 0.0643(2) 0.62126(11) 0.47276(12) 0.0294(6) Uani 1 1 d . . .
H3A H 0.0668 0.6177 0.4304 0.035 Uiso 1 1 calc R . .
C4 C -0.0299(2) 0.62189(12) 0.48641(13) 0.0307(6) Uani 1 1 d . . .
H4A H -0.0922 0.6196 0.4532 0.037 Uiso 1 1 calc R . .
C5 C -0.0327(2) 0.62589(11) 0.54842(12) 0.0261(5) Uani 1 1 d . . .
H5A H -0.0973 0.6266 0.5576 0.031 Uiso 1 1 calc R . .
C6 C 0.05877(18) 0.62888(10) 0.59781(11) 0.0196(5) Uani 1 1 d . . .
C7 C 0.2612(2) 0.62866(11) 0.51433(11) 0.0240(5) Uani 1 1 d . A .
C8 C 0.3041(2) 0.68309(12) 0.50723(12) 0.0299(6) Uani 1 1 d D . .
C9 C 0.4075(2) 0.68536(13) 0.50821(13) 0.0368(7) Uani 1 1 d . A .
H9A H 0.4375 0.7216 0.5041 0.044 Uiso 1 1 calc RD . .
C10 C 0.4676(2) 0.63671(14) 0.51489(13) 0.0371(7) Uani 1 1 d . . .
H10A H 0.5379 0.6398 0.5156 0.045 Uiso 1 1 calc R A .
C11 C 0.4260(2) 0.58316(13) 0.52060(12) 0.0314(6) Uani 1 1 d . A .
H11A H 0.4675 0.5496 0.5243 0.038 Uiso 1 1 calc R . .
C12 C 0.3228(2) 0.57840(11) 0.52099(11) 0.0244(5) Uani 1 1 d . . .
C13 C 0.05416(17) 0.63346(10) 0.66441(11) 0.0190(5) Uani 1 1 d . B .
C14 C 0.05098(17) 0.68845(10) 0.69129(11) 0.0200(5) Uani 1 1 d D . .
C15 C 0.05348(17) 0.69200(11) 0.75522(11) 0.0222(5) Uani 1 1 d . B .
H15A H 0.0546 0.7307 0.7753 0.027 Uiso 1 1 calc R . .
C16 C 0.05548(17) 0.64246(11) 0.79152(12) 0.0218(5) Uani 1 1 d . . .
H16A H 0.0517 0.6458 0.8360 0.026 Uiso 1 1 calc R B .
C17 C 0.05453(17) 0.58827(11) 0.76387(11) 0.0222(5) Uani 1 1 d . B .
H17A H 0.0549 0.5529 0.7897 0.027 Uiso 1 1 calc R . .
C18 C 0.05168(17) 0.58303(10) 0.70008(11) 0.0196(5) Uani 1 1 d . . .
C19 C 0.2358(3) 0.73695(13) 0.49695(17) 0.0285(8) Uani 0.82 1 d PD A 1
H19 H 0.1622 0.7243 0.4826 0.034 Uiso 0.82 1 calc PR A 1
C20 C 0.2523(3) 0.77001(14) 0.55979(15) 0.0305(7) Uani 0.82 1 d PD A 1
H20A H 0.2294 0.7461 0.5898 0.046 Uiso 0.82 1 calc PR A 1
H20B H 0.2124 0.8058 0.5521 0.046 Uiso 0.82 1 calc PR A 1
H20C H 0.3257 0.7791 0.5772 0.046 Uiso 0.82 1 calc PR A 1
C21 C 0.2549(3) 0.7780(2) 0.44695(18) 0.0363(9) Uani 0.82 1 d PD A 1
H21A H 0.2544 0.7561 0.4089 0.054 Uiso 0.82 1 calc PR A 1
H21B H 0.3220 0.7967 0.4636 0.054 Uiso 0.82 1 calc PR A 1
H21C H 0.2005 0.8072 0.4364 0.054 Uiso 0.82 1 calc PR A 1
C19A C 0.2627(13) 0.7437(4) 0.5068(8) 0.0285(8) Uani 0.18 1 d PD A 2
H19A H 0.1920 0.7432 0.5125 0.034 Uiso 0.18 1 calc PR A 2
C20A C 0.3303(13) 0.7884(6) 0.5503(7) 0.045(4) Uiso 0.18 1 d PD A 2
H20D H 0.3432 0.7762 0.5943 0.067 Uiso 0.18 1 calc PR A 2
H20E H 0.2951 0.8257 0.5443 0.067 Uiso 0.18 1 calc PR A 2
H20F H 0.3961 0.7919 0.5402 0.067 Uiso 0.18 1 calc PRD A 2
C21A C 0.258(2) 0.7560(11) 0.4378(7) 0.051(8) Uiso 0.18 1 d PD A 2
H21D H 0.2557 0.7196 0.4151 0.076 Uiso 0.18 1 calc PR A 2
H21E H 0.3188 0.7780 0.4361 0.076 Uiso 0.18 1 calc PR A 2
H21F H 0.1956 0.7784 0.4180 0.076 Uiso 0.18 1 calc PR A 2
C22 C 0.2759(2) 0.51904(11) 0.52278(13) 0.0278(6) Uani 1 1 d . A .
H22A H 0.2098 0.5242 0.5340 0.033 Uiso 1 1 calc R . .
C23 C 0.3445(2) 0.47923(13) 0.57168(15) 0.0395(7) Uani 1 1 d . . .
H23A H 0.3589 0.4969 0.6136 0.059 Uiso 1 1 calc R A .
H23B H 0.4094 0.4728 0.5613 0.059 Uiso 1 1 calc R . .
H23C H 0.3093 0.4424 0.5717 0.059 Uiso 1 1 calc R . .
C24 C 0.2502(3) 0.49257(13) 0.45684(14) 0.0406(7) Uani 1 1 d . . .
H24A H 0.2037 0.5182 0.4266 0.061 Uiso 1 1 calc R A .
H24B H 0.2167 0.4552 0.4570 0.061 Uiso 1 1 calc R . .
H24C H 0.3139 0.4873 0.4446 0.061 Uiso 1 1 calc R . .
C25 C 0.0359(4) 0.7419(2) 0.6507(4) 0.0232(8) Uani 0.82 1 d PD B 1
H25 H 0.0540 0.7331 0.6109 0.028 Uiso 0.82 1 calc PR B 1
C26 C 0.1024(3) 0.79247(15) 0.68470(17) 0.0353(8) Uani 0.82 1 d PD B 1
H26A H 0.0792 0.8042 0.7211 0.053 Uiso 0.82 1 calc PR B 1
H26B H 0.0956 0.8249 0.6555 0.053 Uiso 0.82 1 calc PR B 1
H26C H 0.1747 0.7805 0.6992 0.053 Uiso 0.82 1 calc PR B 1
C27 C -0.0762(3) 0.75935(17) 0.63480(18) 0.0357(8) Uani 0.82 1 d PD B 1
H27A H -0.1197 0.7272 0.6141 0.054 Uiso 0.82 1 calc PR B 1
H27B H -0.0882 0.7926 0.6063 0.054 Uiso 0.82 1 calc PR B 1
H27C H -0.0935 0.7696 0.6736 0.054 Uiso 0.82 1 calc PR B 1
C25A C 0.0439(18) 0.7443(9) 0.6549(17) 0.0232(8) Uani 0.18 1 d PD B 2
H25A H 0.0097 0.7310 0.6109 0.028 Uiso 0.18 1 calc PR B 2
C26A C 0.1419(10) 0.7731(6) 0.6465(8) 0.030(3) Uani 0.18 1 d PD B 2
H26D H 0.1835 0.7443 0.6324 0.045 Uiso 0.18 1 calc PR B 2
H26E H 0.1821 0.7895 0.6868 0.045 Uiso 0.18 1 calc PR B 2
H26F H 0.1223 0.8037 0.6149 0.045 Uiso 0.18 1 calc PR B 2
C27A C -0.0310(11) 0.7912(6) 0.6630(9) 0.033(4) Uani 0.18 1 d PD B 2
H27D H -0.0975 0.7738 0.6618 0.049 Uiso 0.18 1 calc PR B 2
H27E H -0.0407 0.8193 0.6287 0.049 Uiso 0.18 1 calc PR B 2
H27F H -0.0027 0.8106 0.7036 0.049 Uiso 0.18 1 calc PR B 2
C28 C 0.04498(19) 0.52386(11) 0.66969(12) 0.0241(5) Uani 1 1 d . B .
H28A H 0.0066 0.5285 0.6241 0.029 Uiso 1 1 calc R . .
C29 C -0.0147(2) 0.48036(11) 0.69784(13) 0.0297(6) Uani 1 1 d . . .
H29A H -0.0807 0.4972 0.6988 0.044 Uiso 1 1 calc R B .
H29B H 0.0258 0.4706 0.7409 0.044 Uiso 1 1 calc R . .
H29C H -0.0273 0.4455 0.6718 0.044 Uiso 1 1 calc R . .
C30 C 0.1512(2) 0.50044(12) 0.67257(13) 0.0305(6) Uani 1 1 d . . .
H30A H 0.1889 0.5289 0.6549 0.046 Uiso 1 1 calc R B .
H30B H 0.1439 0.4648 0.6481 0.046 Uiso 1 1 calc R . .
H30C H 0.1893 0.4926 0.7166 0.046 Uiso 1 1 calc R . .
C31 C 0.30720(18) 0.64556(10) 0.86379(11) 0.0198(5) Uani 1 1 d . . .
C32 C 0.34478(19) 0.59691(11) 0.90150(11) 0.0231(5) Uani 1 1 d . B .
C33 C 0.4250(2) 0.60158(13) 0.95727(13) 0.0340(6) Uani 1 1 d . . .
H33A H 0.4497 0.5680 0.9814 0.041 Uiso 1 1 calc R B .
C34 C 0.4693(2) 0.65444(13) 0.97803(13) 0.0371(7) Uani 1 1 d . B .
H34A H 0.5263 0.6570 1.0147 0.045 Uiso 1 1 calc R . .
C35 C 0.4293(2) 0.70322(12) 0.94464(12) 0.0317(6) Uani 1 1 d . . .
H35A H 0.4570 0.7398 0.9595 0.038 Uiso 1 1 calc R B .
C36 C 0.34833(18) 0.69929(11) 0.88900(11) 0.0229(5) Uani 1 1 d . B .
C37 C 0.2968(2) 0.53836(11) 0.88534(11) 0.0248(5) Uani 1 1 d . . .
C38 C 0.2088(2) 0.52374(12) 0.90480(12) 0.0275(6) Uani 1 1 d . B .
C39 C 0.1672(2) 0.46875(12) 0.89185(13) 0.0337(6) Uani 1 1 d . . .
H39A H 0.1078 0.4586 0.9043 0.040 Uiso 1 1 calc R B .
C40 C 0.2110(2) 0.42891(12) 0.86125(14) 0.0374(7) Uani 1 1 d . B .
H40A H 0.1819 0.3915 0.8531 0.045 Uiso 1 1 calc R . .
C41 C 0.2970(2) 0.44296(12) 0.84232(13) 0.0356(7) Uani 1 1 d . . .
H41A H 0.3264 0.4151 0.8211 0.043 Uiso 1 1 calc R B .
C42 C 0.3414(2) 0.49755(11) 0.85397(12) 0.0269(6) Uani 1 1 d . B .
C43 C 0.30126(19) 0.75539(11) 0.86208(11) 0.0223(5) Uani 1 1 d . . .
C44 C 0.2173(2) 0.77751(11) 0.88169(13) 0.0278(6) Uani 1 1 d . B .
C45 C 0.1801(2) 0.83139(12) 0.86218(14) 0.0345(7) Uani 1 1 d . . .
H45A H 0.1230 0.8459 0.8746 0.041 Uiso 1 1 calc R B .
C46 C 0.2236(2) 0.86506(12) 0.82498(14) 0.0336(6) Uani 1 1 d . B .
H46A H 0.1981 0.9027 0.8130 0.040 Uiso 1 1 calc R . .
C47 C 0.3047(2) 0.84347(11) 0.80524(13) 0.0282(6) Uani 1 1 d . . .
H47A H 0.3344 0.8666 0.7795 0.034 Uiso 1 1 calc R B .
C48 C 0.34332(19) 0.78871(11) 0.82226(11) 0.0234(5) Uani 1 1 d . B .
C49 C 0.1629(2) 0.56549(12) 0.94286(13) 0.0305(6) Uani 1 1 d . . .
H49A H 0.1768 0.6054 0.9304 0.037 Uiso 1 1 calc R B .
C50 C 0.0461(2) 0.55972(14) 0.93155(14) 0.0381(7) Uani 1 1 d . B .
H50A H 0.0118 0.5603 0.8861 0.057 Uiso 1 1 calc R . .
H50B H 0.0210 0.5918 0.9519 0.057 Uiso 1 1 calc R . .
H50C H 0.0309 0.5233 0.9494 0.057 Uiso 1 1 calc R . .
C51 C 0.2167(3) 0.55881(17) 1.01334(14) 0.0490(9) Uani 1 1 d . B .
H51A H 0.2909 0.5650 1.0211 0.073 Uiso 1 1 calc R . .
H51B H 0.2046 0.5200 1.0270 0.073 Uiso 1 1 calc R . .
H51C H 0.1891 0.5872 1.0371 0.073 Uiso 1 1 calc R . .
C52 C 0.4393(2) 0.51075(12) 0.83595(12) 0.0284(6) Uani 1 1 d . . .
H52A H 0.4462 0.5535 0.8344 0.034 Uiso 1 1 calc R B .
C53 C 0.5335(2) 0.48770(15) 0.88646(15) 0.0433(8) Uani 1 1 d . B .
H53A H 0.5371 0.5057 0.9272 0.065 Uiso 1 1 calc R . .
H53B H 0.5962 0.4968 0.8745 0.065 Uiso 1 1 calc R . .
H53C H 0.5275 0.4459 0.8900 0.065 Uiso 1 1 calc R . .
C54 C 0.4384(2) 0.48686(12) 0.77143(13) 0.0339(6) Uani 1 1 d . B .
H54A H 0.3768 0.5005 0.7395 0.051 Uiso 1 1 calc R . .
H54B H 0.4379 0.4447 0.7728 0.051 Uiso 1 1 calc R . .
H54C H 0.5001 0.5000 0.7605 0.051 Uiso 1 1 calc R . .
C55 C 0.1727(2) 0.74429(13) 0.92730(14) 0.0362(7) Uani 1 1 d . . .
H55A H 0.1912 0.7028 0.9253 0.043 Uiso 1 1 calc R B .
C56 C 0.2228(3) 0.76557(17) 0.99417(16) 0.0532(9) Uani 1 1 d . B .
H56A H 0.2977 0.7604 1.0045 0.080 Uiso 1 1 calc R . .
H56B H 0.1960 0.7436 1.0239 0.080 Uiso 1 1 calc R . .
H56C H 0.2071 0.8065 0.9971 0.080 Uiso 1 1 calc R . .
C57 C 0.0555(2) 0.74839(14) 0.91272(15) 0.0424(8) Uani 1 1 d . B .
H57A H 0.0235 0.7379 0.8685 0.064 Uiso 1 1 calc R . .
H57B H 0.0361 0.7879 0.9200 0.064 Uiso 1 1 calc R . .
H57C H 0.0317 0.7220 0.9403 0.064 Uiso 1 1 calc R . .
C58 C 0.42926(18) 0.76590(11) 0.79681(12) 0.0231(5) Uani 1 1 d . . .
H58A H 0.4379 0.7240 0.8071 0.028 Uiso 1 1 calc R B .
C59 C 0.5317(2) 0.79561(13) 0.82721(15) 0.0373(7) Uani 1 1 d . B .
H59A H 0.5493 0.7912 0.8732 0.056 Uiso 1 1 calc R . .
H59B H 0.5259 0.8366 0.8164 0.056 Uiso 1 1 calc R . .
H59C H 0.5857 0.7782 0.8116 0.056 Uiso 1 1 calc R . .
C60 C 0.4006(2) 0.77229(13) 0.72502(13) 0.0351(7) Uani 1 1 d . B .
H60A H 0.3368 0.7511 0.7058 0.053 Uiso 1 1 calc R . .
H60B H 0.4563 0.7568 0.7095 0.053 Uiso 1 1 calc R . .
H60C H 0.3905 0.8131 0.7138 0.053 Uiso 1 1 calc R . .
C61 C 0.57427(18) 0.62761(11) 0.71442(12) 0.0240(5) Uani 1 1 d . . .
C62 C 0.6102(2) 0.68088(12) 0.68493(14) 0.0311(6) Uani 1 1 d . . .
H62A H 0.5776 0.6809 0.6388 0.037 Uiso 1 1 calc R . .
H62B H 0.5884 0.7162 0.7027 0.037 Uiso 1 1 calc R . .
C63 C 0.62550(19) 0.62762(12) 0.78576(13) 0.0294(6) Uani 1 1 d . . .
H63A H 0.6035 0.5932 0.8050 0.035 Uiso 1 1 calc R . .
H63B H 0.6041 0.6622 0.8049 0.035 Uiso 1 1 calc R . .
C64 C 0.60845(18) 0.57395(11) 0.68482(12) 0.0238(5) Uani 1 1 d . . .
H64A H 0.5759 0.5741 0.6386 0.029 Uiso 1 1 calc R . .
H64B H 0.5858 0.5389 0.7025 0.029 Uiso 1 1 calc R . .
C65 C 0.7280(2) 0.68052(13) 0.69848(15) 0.0367(7) Uani 1 1 d . . .
H65A H 0.7502 0.7156 0.6796 0.044 Uiso 1 1 calc R . .
C66 C 0.7767(2) 0.68077(14) 0.76922(16) 0.0420(8) Uani 1 1 d . . .
H66A H 0.7553 0.7158 0.7877 0.050 Uiso 1 1 calc R . .
H66B H 0.8527 0.6814 0.7785 0.050 Uiso 1 1 calc R . .
C67 C 0.7435(2) 0.62729(13) 0.79873(14) 0.0356(7) Uani 1 1 d . . .
H67A H 0.7769 0.6275 0.8453 0.043 Uiso 1 1 calc R . .
C68 C 0.7760(2) 0.57327(13) 0.77001(13) 0.0338(6) Uani 1 1 d . . .
H68A H 0.7536 0.5387 0.7887 0.041 Uiso 1 1 calc R . .
H68B H 0.8520 0.5721 0.7794 0.041 Uiso 1 1 calc R . .
C69 C 0.7270(2) 0.57339(12) 0.69846(13) 0.0304(6) Uani 1 1 d . . .
H69A H 0.7484 0.5380 0.6798 0.037 Uiso 1 1 calc R . .
C70 C 0.7613(2) 0.62641(12) 0.66926(15) 0.0340(6) Uani 1 1 d . . .
H70A H 0.7295 0.6264 0.6230 0.041 Uiso 1 1 calc R . .
H70B H 0.8372 0.6261 0.6775 0.041 Uiso 1 1 calc R . .
C71 C 0.0379(3) 0.65916(19) 0.0940(2) 0.0663(11) Uani 1 1 d . . .
H71A H -0.0251 0.6408 0.0681 0.099 Uiso 1 1 calc R . .
H71B H 0.0861 0.6646 0.0686 0.099 Uiso 1 1 calc R . .
H71C H 0.0207 0.6966 0.1088 0.099 Uiso 1 1 calc R . .
C72 C 0.0859(3) 0.62236(17) 0.14864(19) 0.0588(10) Uani 1 1 d . . .
H72A H 0.0964 0.5835 0.1332 0.071 Uiso 1 1 calc R . .
H72B H 0.0377 0.6186 0.1748 0.071 Uiso 1 1 calc R . .
C73 C 0.1884(3) 0.64459(16) 0.1898(2) 0.0572(10) Uani 1 1 d . . .
H73A H 0.2372 0.6464 0.1639 0.069 Uiso 1 1 calc R . .
H73B H 0.1781 0.6844 0.2028 0.069 Uiso 1 1 calc R . .
C74 C 0.2371(3) 0.61064(16) 0.24763(18) 0.0586(10) Uani 1 1 d . . .
H74A H 0.2466 0.5707 0.2346 0.070 Uiso 1 1 calc R . .
H74B H 0.1883 0.6091 0.2736 0.070 Uiso 1 1 calc R . .
C75 C 0.3396(3) 0.63204(18) 0.2888(2) 0.0700(12) Uani 1 1 d . . .
H75A H 0.3897 0.6319 0.2637 0.084 Uiso 1 1 calc R . .
H75B H 0.3312 0.6724 0.3008 0.084 Uiso 1 1 calc R . .
C76 C 0.3829(4) 0.59831(18) 0.34681(19) 0.0698(11) Uani 1 1 d . . .
H76A H 0.4503 0.6141 0.3697 0.105 Uiso 1 1 calc R . .
H76B H 0.3910 0.5581 0.3356 0.105 Uiso 1 1 calc R . .
H76C H 0.3363 0.6003 0.3736 0.105 Uiso 1 1 calc R . .

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
Cr1 0.0165(2) 0.0298(2) 0.0165(2) -0.00181(16) 0.00518(15) -0.00026(16)
Cr2 0.01231(18) 0.0244(2) 0.01637(19) -0.00246(15) 0.00416(14) 0.00047(15)
N1 0.0146(10) 0.0325(12) 0.0230(11) -0.0045(9) 0.0087(8) 0.0003(8)
N2 0.0169(10) 0.0231(11) 0.0216(10) -0.0035(8) 0.0041(8) 0.0010(8)
N3 0.0147(10) 0.0279(11) 0.0185(10) -0.0034(8) 0.0039(8) 0.0004(8)
C1 0.0219(12) 0.0177(12) 0.0161(11) 0.0010(9) 0.0027(9) 0.0007(9)
C2 0.0303(14) 0.0175(12) 0.0191(12) 0.0015(9) 0.0055(10) -0.0004(10)
C3 0.0421(16) 0.0272(14) 0.0148(12) 0.0005(10) 0.0013(11) -0.0008(12)
C4 0.0272(14) 0.0325(15) 0.0232(13) -0.0012(11) -0.0076(11) -0.0012(11)
C5 0.0216(13) 0.0249(13) 0.0271(13) -0.0007(10) -0.0009(10) 0.0003(10)
C6 0.0191(12) 0.0164(11) 0.0210(12) -0.0013(9) 0.0019(9) -0.0004(9)
C7 0.0347(14) 0.0258(13) 0.0128(11) -0.0004(9) 0.0090(10) -0.0056(11)
C8 0.0433(16) 0.0303(14) 0.0215(13) -0.0037(11) 0.0179(12) -0.0102(12)
C9 0.0531(19) 0.0330(16) 0.0314(15) -0.0060(12) 0.0237(14) -0.0171(14)
C10 0.0346(16) 0.0540(19) 0.0290(15) -0.0057(13) 0.0190(13) -0.0175(14)
C11 0.0310(14) 0.0404(16) 0.0270(14) -0.0041(12) 0.0149(12) -0.0072(12)
C12 0.0292(13) 0.0292(14) 0.0167(12) -0.0009(10) 0.0095(10) -0.0060(11)
C13 0.0086(10) 0.0252(13) 0.0211(12) -0.0023(10) 0.0007(9) 0.0006(9)
C14 0.0087(10) 0.0248(13) 0.0260(13) -0.0036(10) 0.0039(9) -0.0022(9)
C15 0.0129(11) 0.0264(13) 0.0277(13) -0.0070(10) 0.0067(10) 0.0000(9)
C16 0.0108(11) 0.0316(14) 0.0240(12) -0.0043(10) 0.0065(9) 0.0008(10)
C17 0.0133(11) 0.0273(13) 0.0253(13) 0.0017(10) 0.0045(10) 0.0015(10)
C18 0.0097(10) 0.0228(12) 0.0239(12) -0.0021(10) 0.0011(9) 0.0006(9)
C19 0.036(2) 0.0250(15) 0.0216(18) -0.0020(12) 0.0041(16) -0.0127(14)
C20 0.0307(18) 0.0296(18) 0.0306(18) -0.0001(14) 0.0074(14) 0.0004(14)
C21 0.042(2) 0.035(3) 0.030(2) 0.0108(18) 0.0075(17) -0.005(2)
C19A 0.036(2) 0.0250(15) 0.0216(18) -0.0020(12) 0.0041(16) -0.0127(14)
C22 0.0274(14) 0.0257(13) 0.0335(14) -0.0002(11) 0.0141(12) -0.0030(11)
C23 0.0416(17) 0.0369(16) 0.0453(18) 0.0133(13) 0.0209(14) 0.0031(13)
C24 0.0483(18) 0.0331(16) 0.0423(17) -0.0110(13) 0.0157(15) -0.0147(14)
C25 0.0217(15) 0.0198(13) 0.0277(18) -0.0031(12) 0.0062(15) -0.0010(11)
C26 0.0331(19) 0.0283(18) 0.041(2) 0.0006(15) 0.0040(16) -0.0083(15)
C27 0.0253(17) 0.038(2) 0.040(2) 0.0144(17) 0.0031(15) 0.0035(16)
C25A 0.0217(15) 0.0198(13) 0.0277(18) -0.0031(12) 0.0062(15) -0.0010(11)
C26A 0.028(8) 0.022(7) 0.043(9) -0.002(6) 0.015(7) -0.001(6)
C27A 0.023(8) 0.018(7) 0.062(11) 0.002(7) 0.020(8) 0.002(6)
C28 0.0236(13) 0.0245(13) 0.0214(12) -0.0010(10) 0.0020(10) 0.0019(10)
C29 0.0261(14) 0.0244(14) 0.0378(15) -0.0018(11) 0.0079(12) -0.0013(11)
C30 0.0317(14) 0.0243(13) 0.0389(16) -0.0005(11) 0.0156(12) 0.0019(11)
C31 0.0172(11) 0.0254(13) 0.0197(12) -0.0016(9) 0.0100(10) -0.0003(9)
C32 0.0209(12) 0.0304(14) 0.0193(12) -0.0004(10) 0.0080(10) -0.0018(10)
C33 0.0366(15) 0.0357(16) 0.0256(14) 0.0065(12) 0.0021(12) 0.0014(13)
C34 0.0364(16) 0.0449(17) 0.0223(14) -0.0022(12) -0.0042(12) -0.0096(14)
C35 0.0355(15) 0.0320(15) 0.0255(14) -0.0044(11) 0.0051(12) -0.0082(12)
C36 0.0199(12) 0.0301(13) 0.0210(12) -0.0037(10) 0.0095(10) -0.0028(10)
C37 0.0272(13) 0.0267(13) 0.0182(12) 0.0038(10) 0.0026(10) -0.0018(11)
C38 0.0259(13) 0.0335(15) 0.0206(12) 0.0062(11) 0.0027(10) -0.0022(11)
C39 0.0369(16) 0.0346(16) 0.0305(15) 0.0057(12) 0.0108(12) -0.0082(13)
C40 0.0479(18) 0.0263(15) 0.0385(17) 0.0038(12) 0.0129(14) -0.0128(13)
C41 0.0489(18) 0.0281(15) 0.0297(15) 0.0015(12) 0.0108(13) 0.0007(13)
C42 0.0315(14) 0.0249(13) 0.0226(13) 0.0052(10) 0.0050(11) 0.0015(11)
C43 0.0223(12) 0.0231(13) 0.0218(12) -0.0090(10) 0.0069(10) -0.0049(10)
C44 0.0272(13) 0.0294(14) 0.0312(14) -0.0123(11) 0.0154(11) -0.0086(11)
C45 0.0300(15) 0.0305(15) 0.0487(18) -0.0155(13) 0.0203(13) -0.0015(12)
C46 0.0317(15) 0.0275(14) 0.0437(17) -0.0052(12) 0.0142(13) 0.0041(12)
C47 0.0285(14) 0.0273(14) 0.0313(14) -0.0039(11) 0.0123(11) 0.0001(11)
C48 0.0205(12) 0.0275(13) 0.0230(13) -0.0073(10) 0.0074(10) -0.0042(10)
C49 0.0277(14) 0.0352(15) 0.0299(14) 0.0026(12) 0.0103(12) 0.0003(12)
C50 0.0318(15) 0.0510(19) 0.0354(16) 0.0045(14) 0.0160(13) -0.0042(14)
C51 0.0404(18) 0.076(2) 0.0286(16) -0.0048(16) 0.0068(14) 0.0117(17)
C52 0.0311(14) 0.0269(14) 0.0262(14) 0.0024(11) 0.0064(11) 0.0032(11)
C53 0.0329(16) 0.055(2) 0.0389(17) 0.0129(15) 0.0046(13) 0.0087(14)
C54 0.0352(15) 0.0336(15) 0.0360(16) 0.0015(12) 0.0153(13) 0.0028(12)
C55 0.0430(17) 0.0310(15) 0.0448(17) -0.0095(13) 0.0289(14) -0.0050(13)
C56 0.051(2) 0.073(3) 0.0441(19) -0.0067(17) 0.0280(16) -0.0114(18)
C57 0.0446(18) 0.0420(17) 0.0550(19) -0.0195(15) 0.0373(16) -0.0131(14)
C58 0.0207(12) 0.0222(13) 0.0279(13) -0.0031(10) 0.0095(10) -0.0001(10)
C59 0.0232(14) 0.0329(16) 0.0564(19) -0.0079(14) 0.0124(13) -0.0015(12)
C60 0.0418(17) 0.0380(16) 0.0303(15) 0.0041(12) 0.0181(13) 0.0166(13)
C61 0.0162(12) 0.0294(14) 0.0279(13) -0.0056(11) 0.0085(10) 0.0020(10)
C62 0.0230(13) 0.0291(14) 0.0457(17) -0.0061(12) 0.0170(12) -0.0006(11)
C63 0.0152(12) 0.0408(16) 0.0316(14) -0.0117(12) 0.0058(11) 0.0017(11)
C64 0.0198(12) 0.0273(13) 0.0258(13) -0.0046(10) 0.0091(10) 0.0023(10)
C65 0.0243(14) 0.0316(15) 0.061(2) -0.0067(14) 0.0235(14) -0.0023(12)
C66 0.0185(13) 0.0437(18) 0.064(2) -0.0252(16) 0.0125(14) -0.0057(12)
C67 0.0170(13) 0.0506(19) 0.0382(16) -0.0158(14) 0.0058(12) 0.0030(12)
C68 0.0150(12) 0.0435(17) 0.0419(17) -0.0073(13) 0.0064(12) 0.0062(11)
C69 0.0210(13) 0.0333(15) 0.0399(16) -0.0090(12) 0.0136(12) 0.0044(11)
C70 0.0216(13) 0.0398(16) 0.0463(17) -0.0072(13) 0.0188(12) 0.0018(12)
C71 0.059(2) 0.072(3) 0.069(3) -0.007(2) 0.020(2) 0.006(2)
C72 0.050(2) 0.059(2) 0.072(3) -0.0022(19) 0.0250(19) -0.0048(18)
C73 0.046(2) 0.051(2) 0.079(3) -0.0027(19) 0.025(2) -0.0024(17)
C74 0.061(2) 0.050(2) 0.065(2) -0.0064(19) 0.019(2) -0.0108(19)
C75 0.060(2) 0.060(3) 0.081(3) 0.008(2) 0.004(2) -0.004(2)
C76 0.081(3) 0.060(3) 0.059(2) -0.006(2) 0.004(2) -0.015(2)

_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
Cr1 N3 1.985(2) . ?
Cr1 C1 2.089(2) . ?
Cr1 N1 2.091(2) . ?
Cr2 N3 1.936(2) . ?
Cr2 C31 2.079(2) . ?
Cr2 C16 2.358(2) . ?
Cr2 C17 2.453(2) . ?
Cr2 C15 2.477(2) . ?
N1 N2 1.329(3) . ?
N1 C61 1.475(3) . ?
N2 N3 1.305(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.396(4) . ?
C2 C7 1.494(4) . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(3) . ?
C5 H5A 0.9500 . ?
C6 C13 1.494(3) . ?
C7 C12 1.418(4) . ?
C7 C8 1.419(3) . ?
C8 C9 1.394(4) . ?
C8 C19A 1.515(9) . ?
C8 C19 1.534(4) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.403(4) . ?
C11 H11A 0.9500 . ?
C12 C22 1.524(3) . ?
C13 C14 1.415(3) . ?
C13 C18 1.418(3) . ?
C14 C15 1.405(3) . ?
C14 C25 1.511(4) . ?
C14 C25A 1.515(9) . ?
C15 C16 1.399(4) . ?
C15 H15A 1.0000 . ?
C16 C17 1.398(3) . ?
C16 H16A 1.0000 . ?
C17 C18 1.404(3) . ?
C17 H17A 1.0000 . ?
C18 C28 1.522(3) . ?
C19 C21 1.535(4) . ?
C19 C20 1.546(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19A C20A 1.530(9) . ?
C19A C21A 1.534(9) . ?
C19A H19A 1.0000 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C23 1.522(4) . ?
C22 C24 1.528(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.512(5) . ?
C25 C26 1.541(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25A C27A 1.534(15) . ?
C25A C26A 1.542(15) . ?
C25A H25A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28 C30 1.521(4) . ?
C28 C29 1.531(4) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.411(3) . ?
C31 C36 1.416(3) . ?
C32 C33 1.397(4) . ?
C32 C37 1.507(4) . ?
C33 C34 1.387(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(4) . ?
C35 H35A 0.9500 . ?
C36 C43 1.498(4) . ?
C37 C42 1.407(4) . ?
C37 C38 1.417(4) . ?
C38 C39 1.393(4) . ?
C38 C49 1.526(4) . ?
C39 C40 1.375(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.383(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.396(4) . ?
C41 H41A 0.9500 . ?
C42 C52 1.518(4) . ?
C43 C48 1.407(3) . ?
C43 C44 1.421(3) . ?
C44 C45 1.373(4) . ?
C44 C55 1.522(4) . ?
C45 C46 1.381(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.384(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.387(4) . ?
C47 H47A 0.9500 . ?
C48 C58 1.522(3) . ?
C49 C51 1.529(4) . ?
C49 C50 1.533(4) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.527(4) . ?
C52 C53 1.533(4) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.523(4) . ?
C55 C57 1.529(4) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.523(4) . ?
C58 C60 1.529(4) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.532(4) . ?
C61 C64 1.539(3) . ?
C61 C62 1.540(4) . ?
C62 C65 1.536(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C67 1.540(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C69 1.545(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.515(4) . ?
C65 C70 1.538(4) . ?
C65 H65A 1.0000 . ?
C66 C67 1.529(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.526(4) . ?
C67 H67A 1.0000 . ?
C68 C69 1.531(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.523(4) . ?
C69 H69A 1.0000 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.473(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.518(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.487(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.511(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.475(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

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
N3 Cr1 C1 107.03(9) . . ?
N3 Cr1 N1 63.78(8) . . ?
C1 Cr1 N1 170.64(9) . . ?
N3 Cr2 C31 101.49(8) . . ?
N3 Cr2 C16 161.53(9) . . ?
C31 Cr2 C16 96.95(9) . . ?
N3 Cr2 C17 134.11(8) . . ?
C31 Cr2 C17 111.36(9) . . ?
C16 Cr2 C17 33.72(8) . . ?
N3 Cr2 C15 136.15(8) . . ?
C31 Cr2 C15 110.32(9) . . ?
C16 Cr2 C15 33.52(8) . . ?
C17 Cr2 C15 58.74(8) . . ?
N2 N1 C61 114.9(2) . . ?
N2 N1 Cr1 90.45(13) . . ?
C61 N1 Cr1 154.59(16) . . ?
N3 N2 N1 109.77(19) . . ?
N2 N3 Cr2 131.74(16) . . ?
N2 N3 Cr1 96.00(14) . . ?
Cr2 N3 Cr1 132.09(10) . . ?
C2 C1 C6 116.4(2) . . ?
C2 C1 Cr1 104.01(17) . . ?
C6 C1 Cr1 139.49(18) . . ?
C3 C2 C1 122.6(2) . . ?
C3 C2 C7 125.2(2) . . ?
C1 C2 C7 112.2(2) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 C13 119.8(2) . . ?
C1 C6 C13 119.0(2) . . ?
C12 C7 C8 120.0(2) . . ?
C12 C7 C2 120.5(2) . . ?
C8 C7 C2 119.1(2) . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C19A 109.4(7) . . ?
C7 C8 C19A 131.9(8) . . ?
C9 C8 C19 122.1(3) . . ?
C7 C8 C19 119.8(3) . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9A 119.0 . . ?
C8 C9 H9A 119.0 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 C22 119.6(2) . . ?
C7 C12 C22 120.8(2) . . ?
C14 C13 C18 120.3(2) . . ?
C14 C13 C6 119.5(2) . . ?
C18 C13 C6 120.2(2) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C25 120.5(4) . . ?
C13 C14 C25 120.6(4) . . ?
C15 C14 C25A 117.5(15) . . ?
C13 C14 C25A 123.8(15) . . ?
C16 C15 C14 121.2(2) . . ?
C16 C15 Cr2 68.56(13) . . ?
C14 C15 Cr2 82.90(14) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
Cr2 C15 H15A 119.4 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 Cr2 76.87(13) . . ?
C15 C16 Cr2 77.93(13) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
Cr2 C16 H16A 120.1 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 Cr2 69.41(13) . . ?
C18 C17 Cr2 82.71(14) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
Cr2 C17 H17A 119.6 . . ?
C17 C18 C13 119.2(2) . . ?
C17 C18 C28 120.2(2) . . ?
C13 C18 C28 120.7(2) . . ?
C8 C19 C21 113.3(3) . . ?
C8 C19 C20 110.1(3) . . ?
C21 C19 C20 109.0(3) . . ?
C8 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C8 C19A C20A 118.3(11) . . ?
C8 C19A C21A 95.3(13) . . ?
C20A C19A C21A 110.3(9) . . ?
C8 C19A H19A 110.7 . . ?
C20A C19A H19A 110.7 . . ?
C21A C19A H19A 110.7 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23 C22 C12 113.2(2) . . ?
C23 C22 C24 111.1(2) . . ?
C12 C22 C24 108.9(2) . . ?
C23 C22 H22A 107.8 . . ?
C12 C22 H22A 107.8 . . ?
C24 C22 H22A 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 C27 108.5(3) . . ?
C14 C25 C26 112.1(5) . . ?
C27 C25 C26 108.5(4) . . ?
C14 C25 H25 109.2 . . ?
C27 C25 H25 109.2 . . ?
C26 C25 H25 109.2 . . ?
C14 C25A C27A 119.5(14) . . ?
C14 C25A C26A 120.6(14) . . ?
C27A C25A C26A 108.9(14) . . ?
C14 C25A H25A 101.1 . . ?
C27A C25A H25A 101.1 . . ?
C26A C25A H25A 101.1 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C30 C28 C18 111.5(2) . . ?
C30 C28 C29 110.3(2) . . ?
C18 C28 C29 113.0(2) . . ?
C30 C28 H28A 107.2 . . ?
C18 C28 H28A 107.2 . . ?
C29 C28 H28A 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.0(2) . . ?
C32 C31 Cr2 122.11(18) . . ?
C36 C31 Cr2 121.04(18) . . ?
C33 C32 C31 121.2(2) . . ?
C33 C32 C37 117.0(2) . . ?
C31 C32 C37 121.7(2) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C35 C36 C31 121.7(2) . . ?
C35 C36 C43 115.5(2) . . ?
C31 C36 C43 122.4(2) . . ?
C42 C37 C38 120.1(2) . . ?
C42 C37 C32 120.6(2) . . ?
C38 C37 C32 119.2(2) . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 C49 119.6(2) . . ?
C37 C38 C49 121.5(2) . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41A 119.6 . . ?
C42 C41 H41A 119.6 . . ?
C41 C42 C37 118.8(2) . . ?
C41 C42 C52 119.8(2) . . ?
C37 C42 C52 121.3(2) . . ?
C48 C43 C44 119.4(2) . . ?
C48 C43 C36 121.7(2) . . ?
C44 C43 C36 118.7(2) . . ?
C45 C44 C43 119.2(2) . . ?
C45 C44 C55 119.5(2) . . ?
C43 C44 C55 121.2(2) . . ?
C44 C45 C46 121.6(2) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C45 C46 C47 119.4(3) . . ?
C45 C46 H46A 120.3 . . ?
C47 C46 H46A 120.3 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47A 119.4 . . ?
C48 C47 H47A 119.4 . . ?
C47 C48 C43 119.1(2) . . ?
C47 C48 C58 119.2(2) . . ?
C43 C48 C58 121.7(2) . . ?
C38 C49 C51 110.2(2) . . ?
C38 C49 C50 114.5(2) . . ?
C51 C49 C50 109.2(2) . . ?
C38 C49 H49A 107.5 . . ?
C51 C49 H49A 107.5 . . ?
C50 C49 H49A 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C42 C52 C54 113.2(2) . . ?
C42 C52 C53 110.2(2) . . ?
C54 C52 C53 109.7(2) . . ?
C42 C52 H52A 107.8 . . ?
C54 C52 H52A 107.8 . . ?
C53 C52 H52A 107.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C44 C55 C56 109.0(2) . . ?
C44 C55 C57 114.2(3) . . ?
C56 C55 C57 109.5(2) . . ?
C44 C55 H55A 108.0 . . ?
C56 C55 H55A 108.0 . . ?
C57 C55 H55A 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 C59 111.9(2) . . ?
C48 C58 C60 110.7(2) . . ?
C59 C58 C60 110.2(2) . . ?
C48 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
C60 C58 H58A 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 C63 113.2(2) . . ?
N1 C61 C64 108.5(2) . . ?
C63 C61 C64 109.5(2) . . ?
N1 C61 C62 108.5(2) . . ?
C63 C61 C62 109.3(2) . . ?
C64 C61 C62 107.7(2) . . ?
C65 C62 C61 110.3(2) . . ?
C65 C62 H62A 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C65 C62 H62B 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C61 C63 C67 109.6(2) . . ?
C61 C63 H63A 109.8 . . ?
C67 C63 H63A 109.8 . . ?
C61 C63 H63B 109.8 . . ?
C67 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C61 C64 C69 110.1(2) . . ?
C61 C64 H64A 109.6 . . ?
C69 C64 H64A 109.6 . . ?
C61 C64 H64B 109.6 . . ?
C69 C64 H64B 109.6 . . ?
H64A C64 H64B 108.2 . . ?
C66 C65 C62 109.0(2) . . ?
C66 C65 C70 110.0(2) . . ?
C62 C65 C70 109.5(2) . . ?
C66 C65 H65A 109.4 . . ?
C62 C65 H65A 109.4 . . ?
C70 C65 H65A 109.4 . . ?
C65 C66 C67 110.0(2) . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66B 109.7 . . ?
C67 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C66 109.8(2) . . ?
C68 C67 C63 109.3(2) . . ?
C66 C67 C63 109.3(2) . . ?
C68 C67 H67A 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C67 C68 C69 109.6(2) . . ?
C67 C68 H68A 109.7 . . ?
C69 C68 H68A 109.7 . . ?
C67 C68 H68B 109.7 . . ?
C69 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
C70 C69 C68 110.1(2) . . ?
C70 C69 C64 109.5(2) . . ?
C68 C69 C64 108.9(2) . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69A 109.4 . . ?
C64 C69 H69A 109.4 . . ?
C69 C70 C65 108.9(2) . . ?
C69 C70 H70A 109.9 . . ?
C65 C70 H70A 109.9 . . ?
C69 C70 H70B 109.9 . . ?
C65 C70 H70B 109.9 . . ?
H70A C70 H70B 108.3 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C71 C72 C73 114.2(3) . . ?
C71 C72 H72A 108.7 . . ?
C73 C72 H72A 108.7 . . ?
C71 C72 H72B 108.7 . . ?
C73 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
C74 C73 C72 116.2(3) . . ?
C74 C73 H73A 108.2 . . ?
C72 C73 H73A 108.2 . . ?
C74 C73 H73B 108.2 . . ?
C72 C73 H73B 108.2 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 C75 116.8(3) . . ?
C73 C74 H74A 108.1 . . ?
C75 C74 H74A 108.1 . . ?
C73 C74 H74B 108.1 . . ?
C75 C74 H74B 108.1 . . ?
H74A C74 H74B 107.3 . . ?
C76 C75 C74 114.8(4) . . ?
C76 C75 H75A 108.6 . . ?
C74 C75 H75A 108.6 . . ?
C76 C75 H75B 108.6 . . ?
C74 C75 H75B 108.6 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.068

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.267 0.415 0.030 38 2 ' '
2 0.233 0.916 0.470 38 2 ' '
3 0.733 0.584 -0.030 38 2 ' '
4 0.767 0.084 0.530 38 2 ' '
_platon_squeeze_details          
;
;