# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Dominic S.Wright'
_publ_contact_author_email       DSW1000@CAM.AC.UK
_publ_author_name                'Dominic S.Wright'

data_y:\crysta~1\dw1052\dw1052
_database_code_depnum_ccdc_archive 'CCDC 808206'
#TrackingRef '- DW1052.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H118 Cr2 Li6 N12 O8'
_chemical_formula_sum            'C94 H118 Cr2 Li6 N12 O8'
_chemical_formula_weight         1689.64

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   13.3034(2)
_cell_length_b                   26.0736(3)
_cell_length_c                   13.4077(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3830(10)
_cell_angle_gamma                90.00
_cell_volume                     4646.67(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    58321
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            34121
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         25.35
_reflns_number_total             8411
_reflns_number_gt                6673
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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^)+(0.0420P)^2^+7.1390P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8411
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.003
_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 0.50377(4) 0.483121(19) 0.56171(4) 0.03533(16) Uani 1 1 d . . .
N1 N 0.6417(2) 0.51306(10) 0.6097(2) 0.0379(6) Uani 1 1 d . . .
N3 N 0.7415(2) 0.58713(10) 0.5936(2) 0.0438(7) Uani 1 1 d . . .
O2 O 0.1803(2) 0.53415(11) 0.6001(2) 0.0673(8) Uani 1 1 d . G .
O1 O 0.2929(3) 0.46610(11) 0.7599(2) 0.0734(9) Uani 1 1 d . . .
C2 C 0.6344(3) 0.48126(13) 0.7776(3) 0.0495(9) Uani 1 1 d . . .
H2 H 0.5637 0.4867 0.7742 0.059 Uiso 1 1 calc R . .
C7 C 0.6766(2) 0.55243(12) 0.5546(3) 0.0374(8) Uani 1 1 d . . .
O4 O 0.4519(2) 0.75845(11) 0.6155(2) 0.0692(8) Uani 1 1 d . I .
C1 C 0.6915(3) 0.49687(12) 0.6977(3) 0.0408(8) Uani 1 1 d . . .
C21 C 0.3886(3) 0.63357(12) 0.7335(3) 0.0466(9) Uani 1 1 d . I .
O3 O 0.2482(3) 0.72532(13) 0.5409(3) 0.0831(10) Uani 1 1 d . . .
C6 C 0.7962(3) 0.48977(13) 0.7086(3) 0.0495(9) Uani 1 1 d . . .
H6 H 0.8379 0.5010 0.6571 0.059 Uiso 1 1 calc R . .
C3 C 0.6786(4) 0.45805(15) 0.8616(3) 0.0590(11) Uani 1 1 d . . .
H3 H 0.6377 0.4472 0.9140 0.071 Uiso 1 1 calc R . .
C8 C 0.7758(3) 0.62602(15) 0.5299(3) 0.0512(9) Uani 1 1 d . . .
C9 C 0.8209(3) 0.61604(19) 0.4405(3) 0.0642(12) Uani 1 1 d . . .
H9 H 0.8302 0.5817 0.4193 0.077 Uiso 1 1 calc R . .
C26 C 0.4662(4) 0.62354(16) 0.8028(3) 0.0643(11) Uani 1 1 d . . .
H26 H 0.5309 0.6144 0.7813 0.077 Uiso 1 1 calc R . .
C22 C 0.2958(4) 0.64793(16) 0.7694(3) 0.0665(12) Uani 1 1 d . . .
H22 H 0.2416 0.6555 0.7234 0.080 Uiso 1 1 calc R . .
C5 C 0.8396(3) 0.46674(16) 0.7928(3) 0.0626(11) Uani 1 1 d . . .
H5 H 0.9104 0.4620 0.7978 0.075 Uiso 1 1 calc R . .
C44 C 0.1765(3) 0.57614(17) 0.5297(3) 0.0650(12) Uani 1 1 d . . .
H44A H 0.1744 0.5637 0.4598 0.078 Uiso 1 1 calc R A 1
H44B H 0.2343 0.5997 0.5404 0.078 Uiso 1 1 calc R A 1
C13 C 0.7676(3) 0.67722(15) 0.5588(4) 0.0707(13) Uani 1 1 d . . .
H13 H 0.7393 0.6850 0.6210 0.085 Uiso 1 1 calc R . .
C4 C 0.7811(4) 0.45059(16) 0.8698(3) 0.0646(12) Uani 1 1 d . . .
H4 H 0.8111 0.4346 0.9274 0.078 Uiso 1 1 calc R . .
C11 C 0.8396(4) 0.7077(2) 0.4118(6) 0.098(2) Uani 1 1 d . . .
H11 H 0.8589 0.7354 0.3709 0.118 Uiso 1 1 calc R . .
C35 C 0.1892(4) 0.71994(18) 0.4524(4) 0.0721(13) Uani 1 1 d . I .
H35A H 0.2197 0.7402 0.3990 0.087 Uiso 1 1 calc R B 1
H35B H 0.1890 0.6835 0.4318 0.087 Uiso 1 1 calc R B 1
C10 C 0.8532(4) 0.6575(3) 0.3805(4) 0.0881(17) Uani 1 1 d . . .
H10 H 0.8841 0.6508 0.3192 0.106 Uiso 1 1 calc R . .
C23 C 0.2813(5) 0.65136(19) 0.8702(4) 0.0897(18) Uani 1 1 d . . .
H23 H 0.2171 0.6610 0.8926 0.108 Uiso 1 1 calc R . .
C40 C 0.2956(4) 0.4934(2) 0.8532(4) 0.0834(15) Uani 1 1 d . H .
H40A H 0.2308 0.4902 0.8864 0.100 Uiso 1 1 calc R . .
H40B H 0.3100 0.5303 0.8428 0.100 Uiso 1 1 calc R . .
C25 C 0.4487(5) 0.62703(18) 0.9052(4) 0.0885(17) Uani 1 1 d . . .
H25 H 0.5017 0.6193 0.9525 0.106 Uiso 1 1 calc R . .
C47 C 0.0910(3) 0.5366(2) 0.6561(4) 0.0836(16) Uani 1 1 d . . .
H47A H 0.1018 0.5589 0.7154 0.100 Uiso 1 1 calc R C 1
H47B H 0.0717 0.5020 0.6786 0.100 Uiso 1 1 calc R C 1
C24 C 0.3571(6) 0.64121(18) 0.9382(4) 0.093(2) Uani 1 1 d . . .
H24 H 0.3466 0.6440 1.0077 0.112 Uiso 1 1 calc R . .
C41 C 0.3792(4) 0.4684(2) 0.9143(4) 0.0906(17) Uani 1 1 d . . .
H41A H 0.3638 0.4678 0.9859 0.109 Uiso 1 1 calc R H .
H41B H 0.4436 0.4866 0.9064 0.109 Uiso 1 1 calc R . .
C12 C 0.7991(4) 0.7168(2) 0.4999(5) 0.0925(18) Uani 1 1 d . . .
H12 H 0.7921 0.7512 0.5221 0.111 Uiso 1 1 calc R . .
C39 C 0.4436(5) 0.80853(19) 0.5714(5) 0.110(2) Uani 1 1 d . . .
H39A H 0.4008 0.8321 0.6091 0.132 Uiso 1 1 calc R D 1
H39B H 0.4208 0.8076 0.5002 0.132 Uiso 1 1 calc R D 1
C42 C 0.3838(5) 0.4144(2) 0.8723(4) 0.0940(17) Uani 1 1 d . H .
H42A H 0.4533 0.4011 0.8806 0.113 Uiso 1 1 calc R E 1
H42B H 0.3390 0.3916 0.9094 0.113 Uiso 1 1 calc R E 1
C36 C 0.5375(4) 0.7561(2) 0.6804(5) 0.0972(18) Uani 1 1 d . . .
H36A H 0.5160 0.7577 0.7502 0.117 Uiso 1 1 calc R F 1
H36B H 0.5718 0.7229 0.6712 0.117 Uiso 1 1 calc R F 1
Li2 Li 0.3805(5) 0.6990(2) 0.5664(5) 0.0556(16) Uani 1 1 d . I .
Li1 Li 0.3047(4) 0.4991(2) 0.6294(5) 0.0450(14) Uani 1 1 d . . .
N6 N 0.4012(2) 0.63270(10) 0.6300(2) 0.0418(7) Uani 1 1 d . . .
C14 C 0.4361(3) 0.62800(12) 0.4281(3) 0.0419(8) Uani 1 1 d . . .
C15 C 0.5094(3) 0.66581(13) 0.4457(3) 0.0573(11) Uani 1 1 d . I .
H15 H 0.5537 0.6636 0.5029 0.069 Uiso 1 1 calc R . .
C18 C 0.3839(4) 0.67341(17) 0.2764(3) 0.0725(14) Uani 1 1 d . . .
H18 H 0.3416 0.6755 0.2177 0.087 Uiso 1 1 calc R I .
C16 C 0.5177(4) 0.70674(16) 0.3794(4) 0.0748(14) Uani 1 1 d . . .
H16 H 0.5673 0.7324 0.3924 0.090 Uiso 1 1 calc R I .
C17 C 0.4553(5) 0.71038(17) 0.2959(4) 0.0810(17) Uani 1 1 d . I .
H17 H 0.4614 0.7385 0.2515 0.097 Uiso 1 1 calc R . .
N4 N 0.4311(2) 0.58348(10) 0.4872(2) 0.0385(6) Uani 1 1 d . . .
N2 N 0.6336(2) 0.55355(11) 0.4605(2) 0.0373(6) Uani 1 1 d . . .
N5 N 0.4330(2) 0.54162(10) 0.6355(2) 0.0392(7) Uani 1 1 d . . .
C20 C 0.4242(2) 0.58763(12) 0.5871(3) 0.0374(7) Uani 1 1 d . H .
C19 C 0.3732(3) 0.63261(14) 0.3431(3) 0.0524(10) Uani 1 1 d . I .
H19 H 0.3222 0.6077 0.3301 0.063 Uiso 1 1 calc R . .
C28 C 0.9044(5) 0.6466(2) 0.8106(4) 0.0829(15) Uani 1 1 d . . .
H28 H 0.9559 0.6615 0.7731 0.099 Uiso 1 1 calc R . .
C31 C 0.7593(4) 0.6330(2) 0.8822(4) 0.0905(17) Uani 1 1 d . . .
H31 H 0.6923 0.6372 0.9028 0.109 Uiso 1 1 calc R . .
C30 C 0.8212(5) 0.5918(2) 0.9031(4) 0.0856(16) Uani 1 1 d . . .
H30 H 0.8047 0.5626 0.9416 0.103 Uiso 1 1 calc R . .
C29 C 0.9103(5) 0.6001(2) 0.8591(4) 0.0842(15) Uani 1 1 d . . .
H29 H 0.9666 0.5777 0.8615 0.101 Uiso 1 1 calc R . .
C27 C 0.8129(5) 0.66742(19) 0.8254(4) 0.0868(16) Uani 1 1 d . . .
H27 H 0.7895 0.6997 0.8013 0.104 Uiso 1 1 calc R . .
Li3 Li 0.7881(5) 0.5948(3) 0.7372(5) 0.0620(18) Uani 1 1 d . . .
H1 H 0.444(2) 0.5465(12) 0.697(3) 0.031(9) Uiso 1 1 d . . .
H7 H 0.640(3) 0.5817(14) 0.434(3) 0.039(10) Uiso 1 1 d . . .
C45 C 0.0746(11) 0.6023(6) 0.5566(13) 0.0645(16) Uiso 0.306(8) 1 d P G 1
H45A H 0.0852 0.6266 0.6128 0.077 Uiso 0.306(8) 1 calc PR G 1
H45B H 0.0446 0.6210 0.4984 0.077 Uiso 0.306(8) 1 calc PR G 1
C46 C 0.3546(10) 0.4145(4) 0.7731(7) 0.0659(13) Uiso 0.491(10) 1 d P H 1
H46A H 0.3119 0.3844 0.7562 0.079 Uiso 0.491(10) 1 calc PR H 1
H46B H 0.4136 0.4143 0.7306 0.079 Uiso 0.491(10) 1 calc PR H 1
C54 C 0.0091(8) 0.5591(4) 0.5851(8) 0.0659(13) Uiso 0.491(10) 1 d P G 1
H54A H -0.0097 0.5361 0.5286 0.079 Uiso 0.491(10) 1 calc PR H 1
H54B H -0.0515 0.5702 0.6196 0.079 Uiso 0.491(10) 1 calc PR H 1
C32 C 0.2185(15) 0.7691(7) 0.5924(14) 0.0883(14) Uiso 0.352(11) 1 d P I 1
H32A H 0.2301 0.7638 0.6651 0.106 Uiso 0.352(11) 1 calc PR I 1
H32B H 0.2592 0.7989 0.5723 0.106 Uiso 0.352(11) 1 calc PR I 1
C38 C 0.5662(14) 0.8213(7) 0.5877(13) 0.103(2) Uiso 0.420(13) 1 d P J 1
H38A H 0.6021 0.8121 0.5270 0.124 Uiso 0.420(13) 1 calc PR J 1
H38B H 0.5766 0.8583 0.6012 0.124 Uiso 0.420(13) 1 calc PR J 1
C37 C 0.6009(14) 0.7932(8) 0.6657(13) 0.103(2) Uiso 0.420(13) 1 d P J 1
H37A H 0.6678 0.7789 0.6519 0.124 Uiso 0.420(13) 1 calc PR J 1
H37B H 0.6079 0.8150 0.7261 0.124 Uiso 0.420(13) 1 calc PR J 1
C33 C 0.1186(14) 0.7787(8) 0.5713(12) 0.0883(14) Uiso 0.352(11) 1 d P I 1
H33A H 0.1071 0.8151 0.5538 0.106 Uiso 0.352(11) 1 calc PR I 1
H33B H 0.0772 0.7696 0.6284 0.106 Uiso 0.352(11) 1 calc PR I 1
C34 C 0.0905(16) 0.7361(7) 0.4628(16) 0.0883(14) Uiso 0.352(11) 1 d P I 1
H34A H 0.0448 0.7076 0.4788 0.106 Uiso 0.352(11) 1 calc PR I 1
H34B H 0.0635 0.7551 0.4036 0.106 Uiso 0.352(11) 1 calc PR I 1
C45' C 0.0704(5) 0.5836(3) 0.4980(6) 0.0645(16) Uiso 0.694(8) 1 d P G 2
H45C H 0.0456 0.5568 0.4507 0.077 Uiso 0.694(8) 1 calc PR G 2
H45D H 0.0572 0.6180 0.4694 0.077 Uiso 0.694(8) 1 calc PR G 2
C46' C 0.3004(9) 0.4163(4) 0.7912(7) 0.0659(13) Uiso 0.509(10) 1 d P H 2
H46C H 0.3170 0.3937 0.7348 0.079 Uiso 0.509(10) 1 calc PR H 2
H46D H 0.2360 0.4048 0.8179 0.079 Uiso 0.509(10) 1 calc PR H 2
C54' C 0.0266(8) 0.5771(4) 0.6061(8) 0.0659(13) Uiso 0.509(10) 1 d P G 2
H54C H 0.0313 0.6097 0.6437 0.079 Uiso 0.509(10) 1 calc PR H 2
H54D H -0.0446 0.5661 0.6011 0.079 Uiso 0.509(10) 1 calc PR H 2
C32' C 0.1840(8) 0.7540(4) 0.6123(8) 0.0883(14) Uiso 0.648(11) 1 d P I 2
H32C H 0.1837 0.7369 0.6781 0.106 Uiso 0.648(11) 1 calc PR I 2
H32D H 0.2071 0.7899 0.6213 0.106 Uiso 0.648(11) 1 calc PR I 2
C38' C 0.5177(11) 0.8412(5) 0.5977(9) 0.103(2) Uiso 0.580(13) 1 d P J 2
H38C H 0.4898 0.8746 0.6186 0.124 Uiso 0.580(13) 1 calc PR J 2
H38D H 0.5621 0.8471 0.5414 0.124 Uiso 0.580(13) 1 calc PR J 2
C37' C 0.5745(10) 0.8160(5) 0.6831(10) 0.103(2) Uiso 0.580(13) 1 d P J 2
H37C H 0.5584 0.8323 0.7472 0.124 Uiso 0.580(13) 1 calc PR J 2
H37D H 0.6479 0.8183 0.6746 0.124 Uiso 0.580(13) 1 calc PR J 2
C33' C 0.0853(7) 0.7518(5) 0.5610(7) 0.0883(14) Uiso 0.648(11) 1 d P I 2
H33C H 0.0504 0.7198 0.5791 0.106 Uiso 0.648(11) 1 calc PR I 2
H33D H 0.0438 0.7812 0.5813 0.106 Uiso 0.648(11) 1 calc PR I 2
C34' C 0.0969(9) 0.7531(4) 0.4625(8) 0.0883(14) Uiso 0.648(11) 1 d P I 2
H34C H 0.1086 0.7886 0.4391 0.106 Uiso 0.648(11) 1 calc PR I 2
H34D H 0.0378 0.7386 0.4253 0.106 Uiso 0.648(11) 1 calc PR I 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.0360(3) 0.0277(3) 0.0433(3) 0.0026(2) 0.0134(2) 0.0014(2)
N1 0.0366(15) 0.0321(14) 0.0456(16) 0.0017(12) 0.0099(12) -0.0015(12)
N3 0.0437(17) 0.0364(15) 0.0519(18) 0.0041(13) 0.0087(14) -0.0044(13)
O2 0.0476(16) 0.0711(18) 0.085(2) 0.0214(16) 0.0286(15) 0.0188(14)
O1 0.112(3) 0.0562(17) 0.0522(17) 0.0121(14) 0.0111(17) -0.0100(17)
C2 0.056(2) 0.0404(19) 0.053(2) 0.0042(17) 0.0122(18) 0.0045(17)
C7 0.0339(18) 0.0338(17) 0.045(2) 0.0001(15) 0.0116(15) 0.0028(14)
O4 0.086(2) 0.0509(16) 0.0691(19) 0.0035(14) -0.0164(17) -0.0032(15)
C1 0.046(2) 0.0293(16) 0.047(2) -0.0023(14) 0.0052(16) 0.0019(14)
C21 0.063(2) 0.0282(17) 0.050(2) -0.0026(15) 0.0153(19) 0.0008(16)
O3 0.083(2) 0.078(2) 0.086(2) -0.0244(18) -0.0185(19) 0.0421(18)
C6 0.047(2) 0.040(2) 0.061(2) 0.0031(18) 0.0055(18) -0.0009(17)
C3 0.079(3) 0.049(2) 0.051(2) 0.0061(19) 0.011(2) 0.006(2)
C8 0.040(2) 0.052(2) 0.062(2) 0.0144(19) 0.0025(18) -0.0114(17)
C9 0.047(2) 0.082(3) 0.064(3) 0.017(2) 0.005(2) -0.018(2)
C26 0.083(3) 0.053(2) 0.057(3) 0.001(2) 0.005(2) 0.000(2)
C22 0.080(3) 0.055(2) 0.066(3) -0.005(2) 0.028(2) 0.009(2)
C5 0.056(3) 0.053(2) 0.078(3) 0.004(2) -0.008(2) 0.008(2)
C44 0.051(2) 0.072(3) 0.072(3) 0.017(2) 0.005(2) -0.001(2)
C13 0.067(3) 0.043(2) 0.102(4) 0.015(2) 0.001(3) -0.014(2)
C4 0.085(3) 0.051(2) 0.057(3) 0.008(2) -0.006(2) 0.011(2)
C11 0.077(4) 0.088(4) 0.127(5) 0.053(4) -0.022(4) -0.041(3)
C35 0.071(3) 0.064(3) 0.082(3) 0.014(2) 0.000(3) 0.001(2)
C10 0.060(3) 0.132(5) 0.072(3) 0.032(3) 0.005(2) -0.033(3)
C23 0.134(5) 0.068(3) 0.071(3) -0.006(3) 0.051(4) 0.012(3)
C40 0.108(4) 0.081(3) 0.064(3) 0.000(3) 0.039(3) -0.003(3)
C25 0.151(6) 0.058(3) 0.056(3) 0.003(2) -0.009(3) -0.010(3)
C47 0.057(3) 0.100(4) 0.097(4) 0.023(3) 0.040(3) 0.016(3)
C24 0.186(7) 0.046(3) 0.050(3) -0.006(2) 0.041(4) -0.003(3)
C41 0.091(4) 0.123(5) 0.059(3) -0.024(3) 0.018(3) -0.017(4)
C12 0.092(4) 0.064(3) 0.121(5) 0.033(3) -0.010(4) -0.024(3)
C39 0.166(6) 0.047(3) 0.113(5) 0.009(3) -0.037(4) -0.030(3)
C42 0.106(4) 0.101(4) 0.073(3) -0.003(3) -0.008(3) 0.006(3)
C36 0.082(4) 0.106(4) 0.101(4) -0.015(4) -0.021(3) 0.008(3)
Li2 0.056(4) 0.039(3) 0.071(4) 0.003(3) -0.006(3) 0.004(3)
Li1 0.040(3) 0.043(3) 0.054(4) 0.004(3) 0.015(3) 0.003(3)
N6 0.0484(17) 0.0319(14) 0.0460(17) -0.0011(12) 0.0118(14) 0.0039(13)
C14 0.047(2) 0.0295(16) 0.051(2) 0.0017(15) 0.0200(17) 0.0091(15)
C15 0.065(3) 0.0368(19) 0.072(3) 0.0026(19) 0.025(2) -0.0028(18)
C18 0.111(4) 0.053(3) 0.055(3) 0.017(2) 0.021(3) 0.029(3)
C16 0.100(4) 0.039(2) 0.089(4) 0.003(2) 0.043(3) -0.011(2)
C17 0.137(5) 0.045(3) 0.065(3) 0.016(2) 0.050(3) 0.014(3)
N4 0.0390(15) 0.0287(13) 0.0488(17) 0.0028(12) 0.0124(13) 0.0031(12)
N2 0.0348(15) 0.0305(15) 0.0474(17) 0.0067(13) 0.0101(13) -0.0004(12)
N5 0.0452(17) 0.0339(15) 0.0391(17) 0.0014(13) 0.0111(14) 0.0035(13)
C20 0.0329(17) 0.0312(16) 0.049(2) 0.0027(15) 0.0115(15) 0.0029(14)
C19 0.065(3) 0.043(2) 0.051(2) 0.0036(17) 0.0105(19) 0.0135(18)
C28 0.100(4) 0.073(3) 0.077(3) -0.021(3) 0.020(3) -0.028(3)
C31 0.083(4) 0.106(4) 0.084(4) -0.044(3) 0.028(3) -0.010(3)
C30 0.132(5) 0.063(3) 0.063(3) -0.013(2) 0.021(3) -0.020(3)
C29 0.098(4) 0.077(4) 0.078(3) -0.024(3) -0.003(3) 0.003(3)
C27 0.128(5) 0.054(3) 0.079(4) -0.017(3) 0.005(3) 0.005(3)
Li3 0.064(4) 0.056(4) 0.066(4) -0.010(3) 0.012(4) -0.006(3)

_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 Cr1 1.8733(10) 3_666 ?
Cr1 N4 2.060(3) 3_666 ?
Cr1 N5 2.067(3) . ?
Cr1 N1 2.071(3) . ?
Cr1 N2 2.073(3) 3_666 ?
Cr1 Li1 2.866(6) . ?
N1 C7 1.357(4) . ?
N1 C1 1.395(4) . ?
N3 C7 1.342(4) . ?
N3 C8 1.414(4) . ?
N3 Li3 2.007(8) . ?
O2 C47 1.432(5) . ?
O2 C44 1.446(5) . ?
O2 Li1 1.917(6) . ?
O1 C46' 1.366(9) . ?
O1 C40 1.440(5) . ?
O1 C46 1.583(11) . ?
O1 Li1 1.961(6) . ?
C2 C3 1.388(5) . ?
C2 C1 1.399(5) . ?
C2 H2 0.9500 . ?
C7 N2 1.364(4) . ?
O4 C36 1.405(6) . ?
O4 C39 1.435(5) . ?
O4 Li2 1.919(7) . ?
C1 C6 1.406(5) . ?
C21 C26 1.384(6) . ?
C21 C22 1.395(5) . ?
C21 N6 1.405(4) . ?
O3 C32 1.398(17) . ?
O3 C35 1.402(5) . ?
O3 C32' 1.508(10) . ?
O3 Li2 1.907(7) . ?
C6 C5 1.384(6) . ?
C6 Li3 2.767(8) . ?
C6 H6 0.9500 . ?
C3 C4 1.377(6) . ?
C3 H3 0.9500 . ?
C8 C9 1.388(6) . ?
C8 C13 1.396(6) . ?
C9 C10 1.423(6) . ?
C9 H9 0.9500 . ?
C26 C25 1.405(7) . ?
C26 H26 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C5 C4 1.384(6) . ?
C5 H5 0.9500 . ?
C44 C45' 1.470(7) . ?
C44 C45 1.572(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C13 C12 1.376(6) . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C11 C12 1.339(8) . ?
C11 C10 1.389(8) . ?
C11 H11 0.9500 . ?
C35 C34 1.39(2) . ?
C35 C34' 1.514(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C10 H10 0.9500 . ?
C23 C24 1.358(8) . ?
C23 H23 0.9500 . ?
C40 C41 1.502(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C25 C24 1.364(8) . ?
C25 H25 0.9500 . ?
C47 C54' 1.499(11) . ?
C47 C54 1.532(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C24 H24 0.9500 . ?
C41 C42 1.518(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C12 H12 0.9500 . ?
C39 C38' 1.339(12) . ?
C39 C38 1.670(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 C46 1.370(10) . ?
C42 C46' 1.522(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C36 C37 1.303(17) . ?
C36 C37' 1.636(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Li2 N6 1.942(7) . ?
Li2 C15 2.558(8) . ?
Li2 C14 2.744(8) . ?
Li1 N2 2.024(6) 3_666 ?
Li1 N5 2.033(7) . ?
N6 C20 1.349(4) . ?
C14 C19 1.390(5) . ?
C14 C15 1.400(5) . ?
C14 N4 1.409(4) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9500 . ?
C18 C17 1.371(7) . ?
C18 C19 1.401(5) . ?
C18 H18 0.9500 . ?
C16 C17 1.370(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N4 C20 1.350(4) . ?
N4 Cr1 2.060(3) 3_666 ?
N2 Li1 2.024(6) 3_666 ?
N2 Cr1 2.073(3) 3_666 ?
N2 H7 0.82(4) . ?
N5 C20 1.367(4) . ?
N5 H1 0.84(3) . ?
C19 H19 0.9500 . ?
C28 C27 1.356(7) . ?
C28 C29 1.376(7) . ?
C28 Li3 2.250(9) . ?
C28 H28 0.9500 . ?
C31 C30 1.377(8) . ?
C31 C27 1.392(8) . ?
C31 Li3 2.233(8) . ?
C31 H31 0.9500 . ?
C30 C29 1.363(7) . ?
C30 Li3 2.251(9) . ?
C30 H30 0.9500 . ?
C29 Li3 2.261(9) . ?
C29 H29 0.9500 . ?
C27 Li3 2.250(8) . ?
C27 H27 0.9500 . ?
C45 C54 1.485(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C32 C33 1.37(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C38 C37 1.34(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C33 C34 1.86(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C45' C54' 1.593(12) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C32' C33' 1.458(12) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C38' C37' 1.498(16) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C33' C34' 1.336(14) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?

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
Cr1 Cr1 N4 97.05(8) 3_666 3_666 ?
Cr1 Cr1 N5 93.86(9) 3_666 . ?
N4 Cr1 N5 168.74(11) 3_666 . ?
Cr1 Cr1 N1 96.39(8) 3_666 . ?
N4 Cr1 N1 92.18(11) 3_666 . ?
N5 Cr1 N1 89.35(11) . . ?
Cr1 Cr1 N2 94.31(9) 3_666 3_666 ?
N4 Cr1 N2 86.85(11) 3_666 3_666 ?
N5 Cr1 N2 89.57(11) . 3_666 ?
N1 Cr1 N2 169.29(11) . 3_666 ?
Cr1 Cr1 Li1 101.25(13) 3_666 . ?
N4 Cr1 Li1 129.05(14) 3_666 . ?
N5 Cr1 Li1 45.18(15) . . ?
N1 Cr1 Li1 131.68(15) . . ?
N2 Cr1 Li1 44.92(15) 3_666 . ?
C7 N1 C1 121.8(3) . . ?
C7 N1 Cr1 115.8(2) . . ?
C1 N1 Cr1 122.2(2) . . ?
C7 N3 C8 117.8(3) . . ?
C7 N3 Li3 127.5(3) . . ?
C8 N3 Li3 114.4(3) . . ?
C47 O2 C44 107.5(3) . . ?
C47 O2 Li1 129.9(3) . . ?
C44 O2 Li1 120.1(3) . . ?
C46' O1 C40 101.8(5) . . ?
C40 O1 C46 109.2(5) . . ?
C46' O1 Li1 133.1(5) . . ?
C40 O1 Li1 123.9(3) . . ?
C46 O1 Li1 114.4(5) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
N3 C7 N1 121.8(3) . . ?
N3 C7 N2 125.8(3) . . ?
N1 C7 N2 112.3(3) . . ?
C36 O4 C39 109.9(4) . . ?
C36 O4 Li2 123.6(4) . . ?
C39 O4 Li2 124.4(4) . . ?
N1 C1 C2 118.8(3) . . ?
N1 C1 C6 124.1(3) . . ?
C2 C1 C6 116.7(3) . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 N6 123.0(4) . . ?
C22 C21 N6 119.2(4) . . ?
C32 O3 C35 109.9(8) . . ?
C35 O3 C32' 106.0(5) . . ?
C32 O3 Li2 118.8(8) . . ?
C35 O3 Li2 126.6(4) . . ?
C32' O3 Li2 127.4(5) . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 Li3 109.5(3) . . ?
C1 C6 Li3 80.8(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
Li3 C6 H6 79.8 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C9 C8 C13 117.5(4) . . ?
C9 C8 N3 123.4(4) . . ?
C13 C8 N3 119.2(4) . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C21 C26 C25 119.7(5) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
O2 C44 C45' 107.2(4) . . ?
O2 C44 C45 100.7(6) . . ?
O2 C44 H44A 111.6 . . ?
C45' C44 H44A 77.3 . . ?
C45 C44 H44A 111.6 . . ?
O2 C44 H44B 111.6 . . ?
C45' C44 H44B 133.7 . . ?
C45 C44 H44B 111.6 . . ?
H44A C44 H44B 109.4 . . ?
C12 C13 C8 121.9(5) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C34 C35 O3 112.5(9) . . ?
O3 C35 C34' 107.1(6) . . ?
C34 C35 H35A 109.1 . . ?
O3 C35 H35A 109.1 . . ?
C34' C35 H35A 96.8 . . ?
C34 C35 H35B 109.1 . . ?
O3 C35 H35B 109.1 . . ?
C34' C35 H35B 125.6 . . ?
H35A C35 H35B 107.8 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
O1 C40 C41 104.5(4) . . ?
O1 C40 H40A 110.9 . . ?
C41 C40 H40A 110.9 . . ?
O1 C40 H40B 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
O2 C47 C54' 105.6(5) . . ?
O2 C47 C54 106.0(5) . . ?
O2 C47 H47A 110.5 . . ?
C54' C47 H47A 90.5 . . ?
C54 C47 H47A 110.5 . . ?
O2 C47 H47B 110.5 . . ?
C54' C47 H47B 128.9 . . ?
C54 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C40 C41 C42 104.0(4) . . ?
C40 C41 H41A 111.0 . . ?
C42 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
C42 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C38' C39 O4 115.3(7) . . ?
O4 C39 C38 94.0(8) . . ?
C38' C39 H39A 84.5 . . ?
O4 C39 H39A 112.9 . . ?
C38 C39 H39A 112.9 . . ?
C38' C39 H39B 117.6 . . ?
O4 C39 H39B 112.9 . . ?
C38 C39 H39B 112.9 . . ?
H39A C39 H39B 110.3 . . ?
C46 C42 C41 110.1(6) . . ?
C41 C42 C46' 101.2(5) . . ?
C46 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C46' C42 H42A 137.9 . . ?
C46 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C46' C42 H42B 86.7 . . ?
H42A C42 H42B 108.1 . . ?
C37 C36 O4 112.8(9) . . ?
O4 C36 C37' 102.0(6) . . ?
C37 C36 H36A 109.0 . . ?
O4 C36 H36A 109.0 . . ?
C37' C36 H36A 92.2 . . ?
C37 C36 H36B 109.0 . . ?
O4 C36 H36B 109.0 . . ?
C37' C36 H36B 134.3 . . ?
H36A C36 H36B 107.8 . . ?
O3 Li2 O4 102.2(3) . . ?
O3 Li2 N6 120.8(4) . . ?
O4 Li2 N6 120.6(4) . . ?
O3 Li2 C15 130.3(4) . . ?
O4 Li2 C15 98.9(3) . . ?
N6 Li2 C15 83.7(3) . . ?
O3 Li2 C14 113.2(3) . . ?
O4 Li2 C14 129.3(3) . . ?
N6 Li2 C14 70.0(2) . . ?
C15 Li2 C14 30.37(14) . . ?
O2 Li1 O1 106.9(3) . . ?
O2 Li1 N2 124.7(4) . 3_666 ?
O1 Li1 N2 106.4(3) . 3_666 ?
O2 Li1 N5 117.7(3) . . ?
O1 Li1 N5 107.6(3) . . ?
N2 Li1 N5 91.9(2) 3_666 . ?
O2 Li1 Cr1 143.7(3) . . ?
O1 Li1 Cr1 109.1(3) . . ?
N2 Li1 Cr1 46.32(14) 3_666 . ?
N5 Li1 Cr1 46.13(14) . . ?
C20 N6 C21 118.3(3) . . ?
C20 N6 Li2 128.2(3) . . ?
C21 N6 Li2 113.5(3) . . ?
C19 C14 C15 118.0(3) . . ?
C19 C14 N4 119.5(3) . . ?
C15 C14 N4 122.2(3) . . ?
C19 C14 Li2 109.0(3) . . ?
C15 C14 Li2 67.4(2) . . ?
N4 C14 Li2 98.9(2) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 Li2 102.5(3) . . ?
C14 C15 Li2 82.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
Li2 C15 H15 85.3 . . ?
C17 C18 C19 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C20 N4 C14 119.9(3) . . ?
C20 N4 Cr1 115.5(2) . 3_666 ?
C14 N4 Cr1 119.1(2) . 3_666 ?
C7 N2 Li1 111.8(3) . 3_666 ?
C7 N2 Cr1 117.2(2) . 3_666 ?
Li1 N2 Cr1 88.8(2) 3_666 3_666 ?
C7 N2 H7 112(2) . . ?
Li1 N2 H7 107(2) 3_666 . ?
Cr1 N2 H7 117(2) 3_666 . ?
C20 N5 Li1 113.9(3) . . ?
C20 N5 Cr1 116.9(2) . . ?
Li1 N5 Cr1 88.7(2) . . ?
C20 N5 H1 110(2) . . ?
Li1 N5 H1 104(2) . . ?
Cr1 N5 H1 121(2) . . ?
N6 C20 N4 121.3(3) . . ?
N6 C20 N5 125.3(3) . . ?
N4 C20 N5 113.1(3) . . ?
C14 C19 C18 121.0(4) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C27 C28 C29 108.5(5) . . ?
C27 C28 Li3 72.5(4) . . ?
C29 C28 Li3 72.7(4) . . ?
C27 C28 H28 125.7 . . ?
C29 C28 H28 125.7 . . ?
Li3 C28 H28 120.8 . . ?
C30 C31 C27 107.4(5) . . ?
C30 C31 Li3 72.8(3) . . ?
C27 C31 Li3 72.6(3) . . ?
C30 C31 H31 126.3 . . ?
C27 C31 H31 126.3 . . ?
Li3 C31 H31 120.1 . . ?
C29 C30 C31 108.1(5) . . ?
C29 C30 Li3 72.8(4) . . ?
C31 C30 Li3 71.4(4) . . ?
C29 C30 H30 125.9 . . ?
C31 C30 H30 125.9 . . ?
Li3 C30 H30 121.6 . . ?
C30 C29 C28 108.2(5) . . ?
C30 C29 Li3 72.0(4) . . ?
C28 C29 Li3 71.8(4) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
Li3 C29 H29 121.9 . . ?
C28 C27 C31 107.8(5) . . ?
C28 C27 Li3 72.4(3) . . ?
C31 C27 Li3 71.2(3) . . ?
C28 C27 H27 126.1 . . ?
C31 C27 H27 126.1 . . ?
Li3 C27 H27 121.9 . . ?
N3 Li3 C31 145.3(4) . . ?
N3 Li3 C28 131.2(4) . . ?
C31 Li3 C28 59.4(3) . . ?
N3 Li3 C27 128.3(4) . . ?
C31 Li3 C27 36.2(2) . . ?
C28 Li3 C27 35.1(2) . . ?
N3 Li3 C30 169.7(4) . . ?
C31 Li3 C30 35.8(2) . . ?
C28 Li3 C30 59.1(3) . . ?
C27 Li3 C30 59.4(3) . . ?
N3 Li3 C29 152.1(4) . . ?
C31 Li3 C29 59.2(3) . . ?
C28 Li3 C29 35.5(2) . . ?
C27 Li3 C29 58.9(3) . . ?
C30 Li3 C29 35.2(2) . . ?
N3 Li3 C6 77.4(2) . . ?
C31 Li3 C6 124.9(4) . . ?
C28 Li3 C6 128.7(4) . . ?
C27 Li3 C6 154.2(4) . . ?
C30 Li3 C6 95.5(3) . . ?
C29 Li3 C6 97.5(3) . . ?
C54 C45 C44 104.5(10) . . ?
C54 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
C54 C45 H45B 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
C42 C46 O1 103.6(7) . . ?
C42 C46 H46A 111.0 . . ?
O1 C46 H46A 111.0 . . ?
C42 C46 H46B 111.0 . . ?
O1 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C45 C54 C47 92.3(9) . . ?
C45 C54 H54A 113.2 . . ?
C47 C54 H54A 113.2 . . ?
C45 C54 H54B 113.2 . . ?
C47 C54 H54B 113.2 . . ?
H54A C54 H54B 110.6 . . ?
C33 C32 O3 109.8(14) . . ?
C33 C32 H32A 109.7 . . ?
O3 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
O3 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C37 C38 C39 107.2(13) . . ?
C37 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C36 C37 C38 108.5(14) . . ?
C36 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C32 C33 C34 102.4(14) . . ?
C32 C33 H33A 111.3 . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33B 111.3 . . ?
C34 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C35 C34 C33 95.7(12) . . ?
C35 C34 H34A 112.6 . . ?
C33 C34 H34A 112.6 . . ?
C35 C34 H34B 112.6 . . ?
C33 C34 H34B 112.6 . . ?
H34A C34 H34B 110.1 . . ?
C44 C45' C54' 96.1(6) . . ?
C44 C45' H45C 112.5 . . ?
C54' C45' H45C 112.5 . . ?
C44 C45' H45D 112.5 . . ?
C54' C45' H45D 112.5 . . ?
H45C C45' H45D 110.1 . . ?
O1 C46' C42 107.1(7) . . ?
O1 C46' H46C 110.3 . . ?
C42 C46' H46C 110.3 . . ?
O1 C46' H46D 110.3 . . ?
C42 C46' H46D 110.3 . . ?
H46C C46' H46D 108.6 . . ?
C47 C54' C45' 105.0(7) . . ?
C47 C54' H54C 110.8 . . ?
C45' C54' H54C 110.8 . . ?
C47 C54' H54D 110.8 . . ?
C45' C54' H54D 110.8 . . ?
H54C C54' H54D 108.8 . . ?
C33' C32' O3 101.7(7) . . ?
C33' C32' H32C 111.4 . . ?
O3 C32' H32C 111.4 . . ?
C33' C32' H32D 111.4 . . ?
O3 C32' H32D 111.4 . . ?
H32C C32' H32D 109.3 . . ?
C39 C38' C37' 105.3(9) . . ?
C39 C38' H38C 110.7 . . ?
C37' C38' H38C 110.7 . . ?
C39 C38' H38D 110.7 . . ?
C37' C38' H38D 110.7 . . ?
H38C C38' H38D 108.8 . . ?
C38' C37' C36 105.1(9) . . ?
C38' C37' H37C 110.7 . . ?
C36 C37' H37C 110.7 . . ?
C38' C37' H37D 110.7 . . ?
C36 C37' H37D 110.7 . . ?
H37C C37' H37D 108.8 . . ?
C34' C33' C32' 109.0(9) . . ?
C34' C33' H33C 109.9 . . ?
C32' C33' H33C 109.9 . . ?
C34' C33' H33D 109.9 . . ?
C32' C33' H33D 109.9 . . ?
H33C C33' H33D 108.3 . . ?
C33' C34' C35 101.6(8) . . ?
C33' C34' H34C 111.4 . . ?
C35 C34' H34C 111.4 . . ?
C33' C34' H34D 111.4 . . ?
C35 C34' H34D 111.4 . . ?
H34C C34' H34D 109.3 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.053

# Attachment '- dw1050.cif'

data_dw1050
_database_code_depnum_ccdc_archive 'CCDC 808207'
#TrackingRef '- dw1050.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28 Cr2 N8'
_chemical_formula_sum            'C12 H28 Cr2 N8'
_chemical_formula_weight         388.42

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   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.4194(3)
_cell_length_b                   7.4038(2)
_cell_length_c                   15.0492(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.181(1)
_cell_angle_gamma                90.00
_cell_volume                     900.94(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4464
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            6533
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.73
_diffrn_reflns_theta_max         27.44
_reflns_number_total             2045
_reflns_number_gt                1665
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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^)+(0.0496P)^2^+0.1049P] 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         2045
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Cr1 Cr 0.38853(4) 0.02754(4) -0.00743(2) 0.02577(13) Uani 1 1 d . . .
N1 N 0.3301(2) -0.2063(2) 0.04808(11) 0.0306(4) Uani 1 1 d . . .
N2 N 0.6012(2) -0.2725(2) 0.06659(11) 0.0295(4) Uani 1 1 d . . .
N3 N 0.4251(2) 0.1485(2) 0.11857(11) 0.0296(4) Uani 1 1 d . . .
N4 N 0.6969(2) 0.0832(2) 0.13623(11) 0.0296(4) Uani 1 1 d . . .
C1 C 0.1685(3) -0.2626(3) 0.05417(16) 0.0413(5) Uani 1 1 d . . .
H1A H 0.1792 -0.3749 0.0898 0.062(2) Uiso 1 1 calc R . .
H1B H 0.0953 -0.2826 -0.0082 0.062(2) Uiso 1 1 calc R . .
H1C H 0.1216 -0.1682 0.0850 0.062(2) Uiso 1 1 calc R . .
C2 C 0.4560(3) -0.3183(3) 0.07560(13) 0.0312(4) Uani 1 1 d . . .
H2 H 0.4416 -0.4317 0.1019 0.024(3) Uiso 1 1 calc R . .
C3 C 0.7411(3) -0.3937(3) 0.10210(15) 0.0386(5) Uani 1 1 d . . .
H3A H 0.7006 -0.5125 0.1145 0.062(2) Uiso 1 1 calc R . .
H3B H 0.8136 -0.3441 0.1595 0.062(2) Uiso 1 1 calc R . .
H3C H 0.8032 -0.4059 0.0562 0.062(2) Uiso 1 1 calc R . .
C4 C 0.2986(3) 0.2089(3) 0.16140(15) 0.0398(5) Uani 1 1 d . . .
H4A H 0.3503 0.2806 0.2166 0.062(2) Uiso 1 1 calc R . .
H4B H 0.2436 0.1036 0.1790 0.062(2) Uiso 1 1 calc R . .
H4C H 0.2169 0.2830 0.1173 0.062(2) Uiso 1 1 calc R . .
C5 C 0.5802(3) 0.1514(3) 0.16910(13) 0.0304(4) Uani 1 1 d . . .
H5 H 0.6080 0.2026 0.2293 0.024(3) Uiso 1 1 calc R . .
C6 C 0.8668(3) 0.0971(3) 0.19222(15) 0.0417(5) Uani 1 1 d . . .
H6A H 0.8695 0.1441 0.2535 0.062(2) Uiso 1 1 calc R . .
H6B H 0.9274 0.1793 0.1623 0.062(2) Uiso 1 1 calc R . .
H6C H 0.9185 -0.0225 0.1987 0.062(2) 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 0.01909(18) 0.0334(2) 0.02418(19) -0.00007(11) 0.00496(13) -0.00110(12)
N1 0.0224(9) 0.0378(9) 0.0326(9) 0.0004(7) 0.0093(7) -0.0031(7)
N2 0.0242(9) 0.0342(9) 0.0293(8) 0.0019(6) 0.0062(7) 0.0019(7)
N3 0.0245(9) 0.0383(9) 0.0269(9) -0.0015(7) 0.0086(7) 0.0000(7)
N4 0.0201(9) 0.0397(9) 0.0267(9) -0.0023(7) 0.0028(7) -0.0028(7)
C1 0.0329(13) 0.0442(12) 0.0505(14) 0.0027(10) 0.0177(11) -0.0066(9)
C2 0.0343(12) 0.0313(11) 0.0274(10) 0.0024(7) 0.0075(9) -0.0045(8)
C3 0.0336(12) 0.0406(12) 0.0398(12) 0.0021(9) 0.0074(10) 0.0052(9)
C4 0.0320(12) 0.0535(13) 0.0363(12) -0.0059(9) 0.0134(9) 0.0011(10)
C5 0.0306(11) 0.0361(10) 0.0240(10) -0.0019(7) 0.0066(8) -0.0040(8)
C6 0.0272(12) 0.0587(14) 0.0349(12) -0.0078(10) 0.0014(9) -0.0029(10)

_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 Cr1 1.8722(6) 3_655 ?
Cr1 N2 2.0327(16) 3_655 ?
Cr1 N1 2.0412(16) . ?
Cr1 N3 2.0415(16) . ?
Cr1 N4 2.0421(16) 3_655 ?
N1 C2 1.318(3) . ?
N1 C1 1.450(2) . ?
N2 C2 1.312(3) . ?
N2 C3 1.459(2) . ?
N3 C5 1.315(3) . ?
N3 C4 1.460(3) . ?
N4 C5 1.318(3) . ?
N4 C6 1.447(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
Cr1 Cr1 N2 94.77(5) 3_655 3_655 ?
Cr1 Cr1 N1 96.57(5) 3_655 . ?
N2 Cr1 N1 168.65(7) 3_655 . ?
Cr1 Cr1 N3 95.62(5) 3_655 . ?
N2 Cr1 N3 90.09(6) 3_655 . ?
N1 Cr1 N3 89.03(7) . . ?
Cr1 Cr1 N4 95.86(5) 3_655 3_655 ?
N2 Cr1 N4 89.39(7) 3_655 3_655 ?
N1 Cr1 N4 89.23(7) . 3_655 ?
N3 Cr1 N4 168.51(7) . 3_655 ?
C2 N1 C1 119.07(17) . . ?
C2 N1 Cr1 113.41(13) . . ?
C1 N1 Cr1 127.39(14) . . ?
C2 N2 C3 118.95(17) . . ?
C2 N2 Cr1 115.49(13) . 3_655 ?
C3 N2 Cr1 125.51(14) . 3_655 ?
C5 N3 C4 117.94(17) . . ?
C5 N3 Cr1 114.37(13) . . ?
C4 N3 Cr1 127.19(13) . . ?
C5 N4 C6 118.28(17) . . ?
C5 N4 Cr1 114.07(13) . 3_655 ?
C6 N4 Cr1 127.64(14) . 3_655 ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 N1 119.75(18) . . ?
N2 C2 H2 120.1 . . ?
N1 C2 H2 120.1 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 N4 120.06(18) . . ?
N3 C5 H5 120.0 . . ?
N4 C5 H5 120.0 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.059