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

data_global

_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

#SUBMISSION DETAILS:

_publ_contact_author             
;
Dr. Wen-Hua Sun
Institute of Chemistry
Chinese Academy of Sciences
Beijing 100080
China
;

loop_
_publ_author_name
_publ_author_address

'Min Zhang'
;
Institute of Chemistry
Chinese Academy of Sciences
Beijing 100080
China
;
'Kefeng Wang'
;
Institute of Chemistry
Chinese Academy of Sciences
Beijing 100080
China
;
'Xiang Hao'
;
Institute of Chemistry
Chinese Academy of Sciences
Beijing 100080
China
;
'Wen-Hua Sun'
;Institute of Chemistry
Chinese Academy of Sciences
Beijing 100080
China
;
_publ_contact_author_name        'Dr. Wen-Hua Sun'
_publ_contact_author_email       WHSUN@ICCAS.AC.CN

data_C6
_database_code_depnum_ccdc_archive 'CCDC 714489'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Cl3 Cr N4 O2'
_chemical_formula_weight         584.86

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.734(2)
_cell_length_b                   11.183(2)
_cell_length_c                   13.049(3)
_cell_angle_alpha                105.958(1)
_cell_angle_beta                 99.366(2)
_cell_angle_gamma                113.308(1)
_cell_volume                     1316.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4072
_cell_measurement_theta_min      3.1476
_cell_measurement_theta_max      27.5165

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             602
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       Multi-scan
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9456
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.49
_reflns_number_total             4788
_reflns_number_gt                3938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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^)+(0.0586P)^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_number_reflns         4788
_refine_ls_number_parameters     382
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.005
_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 0.46943(4) 0.17617(4) 0.71901(3) 0.01917(12) Uani 1 1 d . . .
Cl1 Cl 0.45280(6) 0.24106(7) 0.56532(5) 0.02582(15) Uani 1 1 d . . .
Cl2 Cl 0.47066(6) 0.11788(7) 0.87530(5) 0.02651(16) Uani 1 1 d . . .
Cl3 Cl 0.67173(6) 0.15785(7) 0.70560(5) 0.02903(16) Uani 1 1 d . . .
O1 O 0.48736(16) 0.55389(17) 0.90233(13) 0.0230(4) Uani 1 1 d . . .
N1 N 0.29046(19) 0.1921(2) 0.73163(15) 0.0193(4) Uani 1 1 d . . .
N2 N 0.30885(19) -0.0291(2) 0.61899(16) 0.0222(4) Uani 1 1 d . . .
N3 N 0.54550(19) 0.3886(2) 0.81917(15) 0.0200(4) Uani 1 1 d . . .
C1 C 0.2953(2) 0.3121(3) 0.78993(18) 0.0216(5) Uani 1 1 d . . .
C2 C 0.1714(3) 0.3233(3) 0.7961(2) 0.0258(6) Uani 1 1 d . . .
H2 H 0.1761 0.4098 0.8386 0.031 Uiso 1 1 calc R . .
C3 C 0.0421(3) 0.2049(3) 0.7388(2) 0.0285(6) Uani 1 1 d . . .
H3 H -0.0437 0.2100 0.7414 0.034 Uiso 1 1 calc R . .
C4 C 0.0353(2) 0.0770(3) 0.6765(2) 0.0261(6) Uani 1 1 d . . .
C5 C -0.0914(3) -0.0515(3) 0.6103(2) 0.0305(6) Uani 1 1 d . . .
H5 H -0.1820 -0.0551 0.6068 0.037 Uiso 1 1 calc R . .
C6 C -0.0839(3) -0.1685(3) 0.5523(2) 0.0310(6) Uani 1 1 d . . .
H6 H -0.1699 -0.2526 0.5101 0.037 Uiso 1 1 calc R . .
C7 C 0.0497(2) -0.1694(3) 0.55269(19) 0.0255(6) Uani 1 1 d . . .
C8 C 0.0649(3) -0.2855(3) 0.4928(2) 0.0310(6) Uani 1 1 d . . .
H8 H -0.0166 -0.3734 0.4498 0.037 Uiso 1 1 calc R . .
C9 C 0.1996(3) -0.2699(3) 0.4974(2) 0.0315(6) Uani 1 1 d . . .
H9 H 0.2115 -0.3477 0.4579 0.038 Uiso 1 1 calc R . .
C10 C 0.3188(3) -0.1402(3) 0.5599(2) 0.0279(6) Uani 1 1 d . . .
H10 H 0.4107 -0.1313 0.5601 0.034 Uiso 1 1 calc R . .
C11 C 0.1748(2) -0.0444(3) 0.61515(19) 0.0224(5) Uani 1 1 d . . .
C12 C 0.1662(2) 0.0763(3) 0.67621(18) 0.0215(5) Uani 1 1 d . . .
C13 C 0.4442(2) 0.4195(2) 0.83894(18) 0.0209(5) Uani 1 1 d . . .
C14 C 0.6706(2) 0.5157(2) 0.87033(18) 0.0197(5) Uani 1 1 d . . .
C15 C 0.8095(2) 0.5492(3) 0.86975(19) 0.0242(5) Uani 1 1 d . . .
H15 H 0.8338 0.4791 0.8340 0.029 Uiso 1 1 calc R . .
C16 C 0.9119(3) 0.6893(3) 0.9234(2) 0.0259(6) Uani 1 1 d . A .
C17 C 0.8709(3) 0.7882(3) 0.9776(2) 0.0286(6) Uani 1 1 d . . .
H17 H 0.9425 0.8830 1.0158 0.034 Uiso 1 1 calc R . .
C18 C 0.7329(3) 0.7565(3) 0.9791(2) 0.0276(6) Uani 1 1 d . . .
H18 H 0.7080 0.8254 1.0163 0.033 Uiso 1 1 calc R . .
C19 C 0.6347(2) 0.6174(3) 0.92238(19) 0.0217(5) Uani 1 1 d . . .
C20 C 1.0645(3) 0.7372(3) 0.9164(2) 0.0341(6) Uani 1 1 d D . .
C21 C 1.1697(5) 0.8661(4) 1.0215(4) 0.0540(15) Uani 0.714(5) 1 d PD A 1
H21A H 1.2655 0.9004 1.0135 0.065 Uiso 0.714(5) 1 calc PR A 1
H21B H 1.1703 0.8400 1.0873 0.065 Uiso 0.714(5) 1 calc PR A 1
H21C H 1.1406 0.9401 1.0307 0.065 Uiso 0.714(5) 1 calc PR A 1
C21' C 1.1744(14) 0.8904(6) 0.9754(12) 0.0540(15) Uani 0.286(5) 1 d PD A 2
H21D H 1.2670 0.9018 0.9669 0.065 Uiso 0.286(5) 1 calc PR A 2
H21E H 1.1823 0.9208 1.0552 0.065 Uiso 0.286(5) 1 calc PR A 2
H21F H 1.1450 0.9475 0.9424 0.065 Uiso 0.286(5) 1 calc PR A 2
C22 C 1.1136(9) 0.6266(7) 0.9112(6) 0.074(3) Uani 0.714(5) 1 d PD A 1
H22A H 1.0583 0.5466 0.8400 0.089 Uiso 0.714(5) 1 calc PR A 1
H22B H 1.0991 0.5951 0.9734 0.089 Uiso 0.714(5) 1 calc PR A 1
H22C H 1.2150 0.6666 0.9170 0.089 Uiso 0.714(5) 1 calc PR A 1
C22' C 1.119(3) 0.649(2) 0.9611(18) 0.074(3) Uani 0.286(5) 1 d PD A 2
H22D H 1.0534 0.5493 0.9183 0.089 Uiso 0.286(5) 1 calc PR A 2
H22E H 1.1243 0.6712 1.0402 0.089 Uiso 0.286(5) 1 calc PR A 2
H22F H 1.2138 0.6702 0.9534 0.089 Uiso 0.286(5) 1 calc PR A 2
C23 C 1.0706(5) 0.7891(7) 0.8198(4) 0.0629(16) Uani 0.714(5) 1 d PD A 1
H23A H 1.1679 0.8248 0.8147 0.076 Uiso 0.714(5) 1 calc PR A 1
H23B H 1.0432 0.8644 0.8331 0.076 Uiso 0.714(5) 1 calc PR A 1
H23C H 1.0049 0.7113 0.7495 0.076 Uiso 0.714(5) 1 calc PR A 1
C23' C 1.0530(11) 0.6702(14) 0.7940(4) 0.0629(16) Uani 0.286(5) 1 d PD A 2
H23D H 1.1488 0.6975 0.7866 0.076 Uiso 0.286(5) 1 calc PR A 2
H23E H 1.0022 0.7023 0.7476 0.076 Uiso 0.286(5) 1 calc PR A 2
H23F H 1.0007 0.5677 0.7693 0.076 Uiso 0.286(5) 1 calc PR A 2
O2 O 0.7262(10) 0.4938(17) 0.356(2) 0.075(4) Uani 0.613(5) 1 d PD B 1
N4 N 0.5073(2) 0.3080(2) 0.29229(18) 0.0351(5) Uani 0.613(5) 1 d PD B 1
C24 C 0.6030(5) 0.4374(4) 0.3559(4) 0.0390(14) Uani 0.613(5) 1 d PD B 1
H24 H 0.5737 0.4919 0.4065 0.047 Uiso 0.613(5) 1 calc PR B 1
C25 C 0.3626(5) 0.2476(8) 0.2965(5) 0.091(3) Uani 0.613(5) 1 d PD B 1
H25A H 0.3541 0.3120 0.3599 0.109 Uiso 0.613(5) 1 calc PR B 1
H25B H 0.3383 0.1579 0.3058 0.109 Uiso 0.613(5) 1 calc PR B 1
H25C H 0.2973 0.2321 0.2267 0.109 Uiso 0.613(5) 1 calc PR B 1
C26 C 0.5424(6) 0.2177(5) 0.2111(4) 0.061(2) Uani 0.613(5) 1 d PD B 1
H26A H 0.4917 0.2016 0.1351 0.073 Uiso 0.613(5) 1 calc PR B 1
H26B H 0.5136 0.1276 0.2206 0.073 Uiso 0.613(5) 1 calc PR B 1
H26C H 0.6454 0.2632 0.2230 0.073 Uiso 0.613(5) 1 calc PR B 1
O2' O 0.7315(13) 0.481(2) 0.338(3) 0.071(8) Uani 0.387(5) 1 d PD B 2
N4' N 0.5073(2) 0.3080(2) 0.29229(18) 0.0351(5) Uani 0.387(5) 1 d PD B 2
C24' C 0.6410(6) 0.3583(8) 0.2934(7) 0.061(3) Uani 0.387(5) 1 d PD B 2
H24' H 0.6698 0.2928 0.2562 0.074 Uiso 0.387(5) 1 calc PR B 2
C25' C 0.4129(7) 0.1584(5) 0.2493(6) 0.045(2) Uani 0.387(5) 1 d PD B 2
H25D H 0.4540 0.1083 0.2036 0.054 Uiso 0.387(5) 1 calc PR B 2
H25E H 0.3199 0.1382 0.2032 0.054 Uiso 0.387(5) 1 calc PR B 2
H25F H 0.4009 0.1274 0.3119 0.054 Uiso 0.387(5) 1 calc PR B 2
C26' C 0.4548(10) 0.3971(9) 0.3551(7) 0.069(4) Uani 0.387(5) 1 d PD B 2
H26D H 0.5251 0.4959 0.3793 0.082 Uiso 0.387(5) 1 calc PR B 2
H26E H 0.4395 0.3746 0.4210 0.082 Uiso 0.387(5) 1 calc PR B 2
H26F H 0.3646 0.3807 0.3074 0.082 Uiso 0.387(5) 1 calc PR B 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 0.0150(2) 0.0229(2) 0.0202(2) 0.00623(16) 0.00593(15) 0.01040(17)
Cl1 0.0236(3) 0.0339(4) 0.0231(3) 0.0118(3) 0.0084(2) 0.0152(3)
Cl2 0.0268(3) 0.0351(4) 0.0259(3) 0.0142(3) 0.0109(2) 0.0193(3)
Cl3 0.0216(3) 0.0403(4) 0.0322(3) 0.0132(3) 0.0120(3) 0.0199(3)
O1 0.0236(9) 0.0234(9) 0.0282(9) 0.0109(7) 0.0133(7) 0.0139(8)
N1 0.0172(10) 0.0264(11) 0.0173(10) 0.0094(8) 0.0063(8) 0.0119(9)
N2 0.0187(11) 0.0266(11) 0.0221(10) 0.0087(9) 0.0075(8) 0.0111(9)
N3 0.0190(10) 0.0239(11) 0.0199(10) 0.0073(8) 0.0068(8) 0.0128(9)
C1 0.0217(13) 0.0295(14) 0.0205(12) 0.0140(10) 0.0089(10) 0.0144(11)
C2 0.0282(14) 0.0341(15) 0.0278(13) 0.0148(11) 0.0144(11) 0.0219(12)
C3 0.0213(13) 0.0457(17) 0.0328(14) 0.0220(13) 0.0136(11) 0.0222(13)
C4 0.0195(13) 0.0391(15) 0.0256(13) 0.0176(12) 0.0099(10) 0.0144(12)
C5 0.0165(13) 0.0451(17) 0.0317(14) 0.0196(13) 0.0091(11) 0.0117(12)
C6 0.0192(13) 0.0376(16) 0.0283(14) 0.0161(12) 0.0052(11) 0.0041(12)
C7 0.0212(13) 0.0313(14) 0.0221(13) 0.0125(11) 0.0058(10) 0.0088(11)
C8 0.0277(14) 0.0278(14) 0.0246(13) 0.0087(11) 0.0029(11) 0.0034(12)
C9 0.0348(15) 0.0267(14) 0.0275(14) 0.0056(11) 0.0086(11) 0.0127(12)
C10 0.0260(14) 0.0311(15) 0.0280(14) 0.0101(11) 0.0093(11) 0.0148(12)
C11 0.0163(12) 0.0306(14) 0.0194(12) 0.0114(10) 0.0046(10) 0.0090(11)
C12 0.0179(12) 0.0293(14) 0.0210(12) 0.0135(10) 0.0064(10) 0.0117(11)
C13 0.0238(13) 0.0223(13) 0.0196(12) 0.0091(10) 0.0078(10) 0.0123(11)
C14 0.0225(13) 0.0235(13) 0.0170(12) 0.0091(10) 0.0078(10) 0.0127(11)
C15 0.0236(13) 0.0293(14) 0.0245(13) 0.0110(11) 0.0087(10) 0.0156(11)
C16 0.0229(13) 0.0312(14) 0.0273(13) 0.0162(11) 0.0091(10) 0.0120(11)
C17 0.0272(14) 0.0235(14) 0.0339(15) 0.0124(11) 0.0101(11) 0.0094(11)
C18 0.0334(15) 0.0223(13) 0.0305(14) 0.0108(11) 0.0150(11) 0.0135(12)
C19 0.0211(13) 0.0263(13) 0.0228(12) 0.0119(10) 0.0099(10) 0.0127(11)
C20 0.0210(14) 0.0416(17) 0.0412(16) 0.0205(14) 0.0098(12) 0.0124(13)
C21 0.031(2) 0.038(2) 0.094(4) 0.026(2) 0.022(3) 0.0145(19)
C21' 0.031(2) 0.038(2) 0.094(4) 0.026(2) 0.022(3) 0.0145(19)
C22 0.032(2) 0.031(3) 0.163(8) 0.023(5) 0.048(5) 0.020(3)
C22' 0.032(2) 0.031(3) 0.163(8) 0.023(5) 0.048(5) 0.020(3)
C23 0.034(2) 0.109(5) 0.073(3) 0.066(4) 0.031(2) 0.032(3)
C23' 0.034(2) 0.109(5) 0.073(3) 0.066(4) 0.031(2) 0.032(3)
O2 0.051(6) 0.055(6) 0.086(9) 0.022(4) 0.010(5) 0.001(5)
N4 0.0320(13) 0.0310(13) 0.0364(13) 0.0149(11) 0.0095(10) 0.0081(11)
C24 0.044(3) 0.027(3) 0.040(3) 0.007(2) 0.007(2) 0.016(2)
C25 0.032(3) 0.152(9) 0.059(4) 0.066(5) 0.008(3) 0.000(4)
C26 0.082(4) 0.034(3) 0.051(3) 0.000(3) -0.005(3) 0.033(3)
O2' 0.041(8) 0.051(9) 0.074(11) 0.042(10) -0.021(8) -0.020(8)
N4' 0.0320(13) 0.0310(13) 0.0364(13) 0.0149(11) 0.0095(10) 0.0081(11)
C24' 0.066(7) 0.063(7) 0.060(6) 0.042(6) 0.011(5) 0.025(6)
C25' 0.045(5) 0.040(5) 0.043(5) 0.010(4) 0.009(4) 0.018(4)
C26' 0.138(11) 0.063(7) 0.042(5) 0.031(5) 0.047(6) 0.067(8)

_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 N1 2.0263(18) . ?
Cr1 N3 2.105(2) . ?
Cr1 N2 2.106(2) . ?
Cr1 Cl3 2.2899(8) . ?
Cr1 Cl2 2.3051(8) . ?
Cr1 Cl1 2.3166(8) . ?
O1 C13 1.341(3) . ?
O1 C19 1.395(3) . ?
N1 C1 1.324(3) . ?
N1 C12 1.335(3) . ?
N2 C10 1.325(3) . ?
N2 C11 1.371(3) . ?
N3 C13 1.307(3) . ?
N3 C14 1.394(3) . ?
C1 C2 1.397(3) . ?
C1 C13 1.460(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C12 1.409(3) . ?
C4 C5 1.432(3) . ?
C5 C6 1.360(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(3) . ?
C6 H6 0.9500 . ?
C7 C11 1.397(3) . ?
C7 C8 1.406(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.413(3) . ?
C14 C19 1.383(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(3) . ?
C16 C20 1.535(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C20 C22 1.514(3) . ?
C20 C21' 1.516(3) . ?
C20 C22' 1.519(3) . ?
C20 C23 1.527(3) . ?
C20 C23' 1.528(3) . ?
C20 C21 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
O2 C24 1.220(14) . ?
N4 C24 1.313(4) . ?
N4 C25 1.445(4) . ?
N4 C26 1.458(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O2' C24' 1.218(14) . ?
C24' H24' 0.9500 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 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
N1 Cr1 N3 75.99(7) . . ?
N1 Cr1 N2 78.23(8) . . ?
N3 Cr1 N2 154.15(7) . . ?
N1 Cr1 Cl3 179.68(6) . . ?
N3 Cr1 Cl3 104.03(5) . . ?
N2 Cr1 Cl3 101.76(6) . . ?
N1 Cr1 Cl2 86.74(5) . . ?
N3 Cr1 Cl2 90.54(6) . . ?
N2 Cr1 Cl2 89.91(6) . . ?
Cl3 Cr1 Cl2 92.94(2) . . ?
N1 Cr1 Cl1 88.19(5) . . ?
N3 Cr1 Cl1 87.13(6) . . ?
N2 Cr1 Cl1 90.17(6) . . ?
Cl3 Cr1 Cl1 92.13(2) . . ?
Cl2 Cr1 Cl1 174.80(3) . . ?
C13 O1 C19 103.74(17) . . ?
C1 N1 C12 121.11(19) . . ?
C1 N1 Cr1 121.92(15) . . ?
C12 N1 Cr1 116.95(15) . . ?
C10 N2 C11 117.4(2) . . ?
C10 N2 Cr1 130.13(16) . . ?
C11 N2 Cr1 112.44(16) . . ?
C13 N3 C14 105.03(19) . . ?
C13 N3 Cr1 113.23(15) . . ?
C14 N3 Cr1 141.66(15) . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 C13 108.66(19) . . ?
C2 C1 C13 129.6(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C12 116.7(2) . . ?
C3 C4 C5 126.5(2) . . ?
C12 C4 C5 116.8(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 122.3(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C11 C7 C8 117.0(2) . . ?
C11 C7 C6 117.8(2) . . ?
C8 C7 C6 125.1(2) . . ?
C9 C8 C7 118.9(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 122.5(2) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 C7 123.8(2) . . ?
N2 C11 C12 116.5(2) . . ?
C7 C11 C12 119.6(2) . . ?
N1 C12 C4 121.5(2) . . ?
N1 C12 C11 115.8(2) . . ?
C4 C12 C11 122.6(2) . . ?
N3 C13 O1 115.5(2) . . ?
N3 C13 C1 120.2(2) . . ?
O1 C13 C1 124.3(2) . . ?
C19 C14 C15 121.4(2) . . ?
C19 C14 N3 107.59(19) . . ?
C15 C14 N3 130.9(2) . . ?
C14 C15 C16 117.7(2) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 C20 120.8(2) . . ?
C17 C16 C20 120.3(2) . . ?
C18 C17 C16 124.2(2) . . ?
C18 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C19 C18 C17 114.9(2) . . ?
C19 C18 H18 122.6 . . ?
C17 C18 H18 122.6 . . ?
C18 C19 C14 123.0(2) . . ?
C18 C19 O1 128.9(2) . . ?
C14 C19 O1 108.1(2) . . ?
C22 C20 C21' 118.3(8) . . ?
C22 C20 C22' 23.3(9) . . ?
C21' C20 C22' 108.6(12) . . ?
C22 C20 C23 115.5(4) . . ?
C21' C20 C23 77.8(6) . . ?
C22' C20 C23 137.0(8) . . ?
C22 C20 C23' 73.8(5) . . ?
C21' C20 C23' 115.4(8) . . ?
C22' C20 C23' 97.1(9) . . ?
C23 C20 C23' 46.5(5) . . ?
C22 C20 C21 106.0(4) . . ?
C21' C20 C21 27.5(6) . . ?
C22' C20 C21 88.8(10) . . ?
C23 C20 C21 105.3(3) . . ?
C23' C20 C21 138.9(5) . . ?
C22 C20 C16 112.8(4) . . ?
C21' C20 C16 119.9(7) . . ?
C22' C20 C16 105.7(10) . . ?
C23 C20 C16 106.9(2) . . ?
C23' C20 C16 107.2(4) . . ?
C21 C20 C16 110.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21' H21D 109.5 . . ?
C20 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C20 C22' H22D 109.5 . . ?
C20 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
C20 C23' H23D 109.5 . . ?
C20 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C20 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C24 N4 C25 122.8(3) . . ?
C24 N4 C26 120.8(4) . . ?
C25 N4 C26 116.3(4) . . ?
O2 C24 N4 125.6(13) . . ?
O2 C24 H24 117.2 . . ?
N4 C24 H24 117.2 . . ?
O2' C24' H24' 116.8 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cr1 N1 C1 -0.42(17) . . . . ?
N2 Cr1 N1 C1 -178.46(18) . . . . ?
Cl3 Cr1 N1 C1 92(13) . . . . ?
Cl2 Cr1 N1 C1 90.95(17) . . . . ?
Cl1 Cr1 N1 C1 -87.91(17) . . . . ?
N3 Cr1 N1 C12 178.10(17) . . . . ?
N2 Cr1 N1 C12 0.06(16) . . . . ?
Cl3 Cr1 N1 C12 -89(13) . . . . ?
Cl2 Cr1 N1 C12 -90.53(16) . . . . ?
Cl1 Cr1 N1 C12 90.61(16) . . . . ?
N1 Cr1 N2 C10 178.3(2) . . . . ?
N3 Cr1 N2 C10 173.90(19) . . . . ?
Cl3 Cr1 N2 C10 -2.1(2) . . . . ?
Cl2 Cr1 N2 C10 -95.0(2) . . . . ?
Cl1 Cr1 N2 C10 90.2(2) . . . . ?
N1 Cr1 N2 C11 -0.28(15) . . . . ?
N3 Cr1 N2 C11 -4.7(3) . . . . ?
Cl3 Cr1 N2 C11 179.39(14) . . . . ?
Cl2 Cr1 N2 C11 86.41(15) . . . . ?
Cl1 Cr1 N2 C11 -88.40(15) . . . . ?
N1 Cr1 N3 C13 1.25(15) . . . . ?
N2 Cr1 N3 C13 5.7(3) . . . . ?
Cl3 Cr1 N3 C13 -178.42(14) . . . . ?
Cl2 Cr1 N3 C13 -85.26(15) . . . . ?
Cl1 Cr1 N3 C13 90.10(15) . . . . ?
N1 Cr1 N3 C14 -174.6(3) . . . . ?
N2 Cr1 N3 C14 -170.2(2) . . . . ?
Cl3 Cr1 N3 C14 5.7(2) . . . . ?
Cl2 Cr1 N3 C14 98.9(2) . . . . ?
Cl1 Cr1 N3 C14 -85.8(2) . . . . ?
C12 N1 C1 C2 0.0(3) . . . . ?
Cr1 N1 C1 C2 178.42(16) . . . . ?
C12 N1 C1 C13 -178.86(19) . . . . ?
Cr1 N1 C1 C13 -0.4(3) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
C13 C1 C2 C3 178.2(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C12 0.2(4) . . . . ?
C2 C3 C4 C5 -177.6(2) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
C12 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 C11 -0.1(4) . . . . ?
C5 C6 C7 C8 -178.5(2) . . . . ?
C11 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 177.5(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C11 N2 C10 C9 -1.4(4) . . . . ?
Cr1 N2 C10 C9 -179.86(18) . . . . ?
C8 C9 C10 N2 1.8(4) . . . . ?
C10 N2 C11 C7 -0.2(3) . . . . ?
Cr1 N2 C11 C7 178.52(18) . . . . ?
C10 N2 C11 C12 -178.3(2) . . . . ?
Cr1 N2 C11 C12 0.5(3) . . . . ?
C8 C7 C11 N2 1.4(4) . . . . ?
C6 C7 C11 N2 -177.2(2) . . . . ?
C8 C7 C11 C12 179.4(2) . . . . ?
C6 C7 C11 C12 0.8(3) . . . . ?
C1 N1 C12 C4 0.5(3) . . . . ?
Cr1 N1 C12 C4 -177.98(17) . . . . ?
C1 N1 C12 C11 178.7(2) . . . . ?
Cr1 N1 C12 C11 0.2(3) . . . . ?
C3 C4 C12 N1 -0.6(3) . . . . ?
C5 C4 C12 N1 177.4(2) . . . . ?
C3 C4 C12 C11 -178.6(2) . . . . ?
C5 C4 C12 C11 -0.7(3) . . . . ?
N2 C11 C12 N1 -0.4(3) . . . . ?
C7 C11 C12 N1 -178.6(2) . . . . ?
N2 C11 C12 C4 177.7(2) . . . . ?
C7 C11 C12 C4 -0.4(4) . . . . ?
C14 N3 C13 O1 -2.5(3) . . . . ?
Cr1 N3 C13 O1 -179.89(14) . . . . ?
C14 N3 C13 C1 175.4(2) . . . . ?
Cr1 N3 C13 C1 -2.0(3) . . . . ?
C19 O1 C13 N3 2.1(3) . . . . ?
C19 O1 C13 C1 -175.7(2) . . . . ?
N1 C1 C13 N3 1.6(3) . . . . ?
C2 C1 C13 N3 -177.1(2) . . . . ?
N1 C1 C13 O1 179.3(2) . . . . ?
C2 C1 C13 O1 0.6(4) . . . . ?
C13 N3 C14 C19 1.9(2) . . . . ?
Cr1 N3 C14 C19 177.96(18) . . . . ?
C13 N3 C14 C15 -174.4(2) . . . . ?
Cr1 N3 C14 C15 1.7(4) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
N3 C14 C15 C16 175.8(2) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C20 -173.8(2) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
C20 C16 C17 C18 173.8(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C14 1.7(4) . . . . ?
C17 C18 C19 O1 -175.5(2) . . . . ?
C15 C14 C19 C18 -1.8(4) . . . . ?
N3 C14 C19 C18 -178.5(2) . . . . ?
C15 C14 C19 O1 175.98(19) . . . . ?
N3 C14 C19 O1 -0.7(2) . . . . ?
C13 O1 C19 C18 176.9(2) . . . . ?
C13 O1 C19 C14 -0.7(2) . . . . ?
C15 C16 C20 C22 -33.4(4) . . . . ?
C17 C16 C20 C22 151.1(4) . . . . ?
C15 C16 C20 C21' 179.9(7) . . . . ?
C17 C16 C20 C21' 4.4(8) . . . . ?
C15 C16 C20 C22' -57.0(9) . . . . ?
C17 C16 C20 C22' 127.5(10) . . . . ?
C15 C16 C20 C23 94.6(4) . . . . ?
C17 C16 C20 C23 -81.0(4) . . . . ?
C15 C16 C20 C23' 45.8(6) . . . . ?
C17 C16 C20 C23' -129.7(6) . . . . ?
C15 C16 C20 C21 -151.6(3) . . . . ?
C17 C16 C20 C21 32.9(4) . . . . ?
C25 N4 C24 O2 -179.8(12) . . . . ?
C26 N4 C24 O2 -0.9(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.061
#===END

data_C8
_database_code_depnum_ccdc_archive 'CCDC 714490'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H27 Cl7 Cr N3 O'
_chemical_formula_weight         757.71

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.712(2)
_cell_length_b                   18.094(4)
_cell_length_c                   16.980(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.15(3)
_cell_angle_gamma                90.00
_cell_volume                     3191.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10712
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_T_max  0.8754

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10712
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5612
_reflns_number_gt                4883
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0649P)^2^+16.8524P] 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         5612
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.1013
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1772
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.157
_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 0.40107(8) 0.15866(5) 0.27652(5) 0.0173(2) Uani 1 1 d . . .
Cl2 Cl 0.59262(14) 0.09154(8) 0.30364(8) 0.0261(3) Uani 1 1 d . . .
Cl3 Cl 0.34718(14) 0.11634(8) 0.14593(8) 0.0249(3) Uani 1 1 d . . .
Cl1 Cl 0.21469(14) 0.22602(8) 0.26254(8) 0.0246(3) Uani 1 1 d . . .
Cl4 Cl 0.6109(4) -0.0690(2) 0.0488(2) 0.1379(18) Uani 1 1 d . . .
Cl5 Cl 0.5698(2) -0.11952(12) 0.20106(12) 0.0568(5) Uani 1 1 d . . .
Cl6 Cl 0.7561(4) 0.1190(3) 0.0498(2) 0.1446(19) Uani 1 1 d . . .
Cl7 Cl 0.8328(5) 0.2069(2) 0.1931(2) 0.1323(17) Uani 1 1 d . . .
O1 O 0.5958(4) 0.3587(2) 0.3020(2) 0.0245(9) Uani 1 1 d . . .
N3 N 0.4906(4) 0.2554(2) 0.2516(3) 0.0202(10) Uani 1 1 d . . .
N1 N 0.4700(4) 0.2056(2) 0.3874(3) 0.0196(10) Uani 1 1 d . . .
N2 N 0.3369(4) 0.0811(2) 0.3583(3) 0.0195(10) Uani 1 1 d . . .
C40 C 0.7281(10) 0.1435(8) 0.1411(6) 0.089(4) Uani 1 1 d . . .
H1A H 0.6397 0.1636 0.1316 0.106 Uiso 1 1 calc R . .
H1B H 0.7324 0.0986 0.1750 0.106 Uiso 1 1 calc R . .
C6 C 0.4227(6) 0.0878(3) 0.5854(3) 0.0263(13) Uani 1 1 d . . .
H9A H 0.4123 0.0597 0.6307 0.032 Uiso 1 1 calc R . .
C24 C 0.2107(5) -0.0049(3) 0.2594(3) 0.0213(12) Uani 1 1 d . . .
C10 C 0.2734(5) 0.0167(3) 0.3440(3) 0.0209(12) Uani 1 1 d . . .
C3 C 0.5737(6) 0.2638(3) 0.5400(3) 0.0250(13) Uani 1 1 d . . .
H12A H 0.6091 0.2840 0.5923 0.030 Uiso 1 1 calc R . .
C11 C 0.3850(5) 0.1012(3) 0.4381(3) 0.0188(11) Uani 1 1 d . . .
C1 C 0.5364(5) 0.2689(3) 0.3960(3) 0.0194(11) Uani 1 1 d . . .
C5 C 0.4844(6) 0.1538(3) 0.5988(3) 0.0252(13) Uani 1 1 d . . .
H15A H 0.5147 0.1716 0.6527 0.030 Uiso 1 1 calc R . .
C16 C 0.5081(6) 0.3393(3) 0.0526(3) 0.0256(13) Uani 1 1 d . . .
C2 C 0.5901(5) 0.2999(3) 0.4719(3) 0.0219(12) Uani 1 1 d . . .
H17A H 0.6370 0.3449 0.4765 0.026 Uiso 1 1 calc R . .
C14 C 0.5086(5) 0.2985(3) 0.1861(3) 0.0210(12) Uani 1 1 d . . .
C4 C 0.5041(5) 0.1965(3) 0.5322(3) 0.0226(12) Uani 1 1 d . . .
C29 C 0.1156(6) 0.0398(3) 0.2127(4) 0.0302(14) Uani 1 1 d . . .
H20A H 0.0910 0.0842 0.2348 0.036 Uiso 1 1 calc R . .
C9 C 0.2617(6) -0.0299(3) 0.4091(3) 0.0241(12) Uani 1 1 d . . .
H21A H 0.2198 -0.0764 0.3976 0.029 Uiso 1 1 calc R . .
C7 C 0.3726(5) 0.0591(3) 0.5054(3) 0.0215(12) Uani 1 1 d . . .
C15 C 0.4724(6) 0.2866(3) 0.1025(3) 0.0238(12) Uani 1 1 d . . .
H23A H 0.4249 0.2439 0.0804 0.029 Uiso 1 1 calc R . .
C13 C 0.5428(5) 0.2945(3) 0.3159(3) 0.0196(12) Uani 1 1 d . . .
C12 C 0.4535(5) 0.1696(3) 0.4541(3) 0.0196(11) Uani 1 1 d . . .
C27 C 0.0937(7) -0.0456(4) 0.1013(4) 0.0364(16) Uani 1 1 d . . .
H26A H 0.0553 -0.0589 0.0466 0.044 Uiso 1 1 calc R . .
C19 C 0.5737(6) 0.3612(3) 0.2180(3) 0.0241(12) Uani 1 1 d . . .
C20 C 0.4801(6) 0.3257(3) -0.0389(4) 0.0285(14) Uani 1 1 d . . .
C8 C 0.3096(6) -0.0092(3) 0.4877(3) 0.0241(12) Uani 1 1 d . . .
H29A H 0.3005 -0.0409 0.5305 0.029 Uiso 1 1 calc R . .
C26 C 0.1865(7) -0.0907(4) 0.1491(4) 0.0343(15) Uani 1 1 d . . .
H30A H 0.2115 -0.1351 0.1273 0.041 Uiso 1 1 calc R . .
C17 C 0.5758(6) 0.4024(3) 0.0883(4) 0.0297(14) Uani 1 1 d . . .
H31A H 0.6003 0.4379 0.0537 0.036 Uiso 1 1 calc R . .
C18 C 0.6087(6) 0.4154(3) 0.1712(4) 0.0315(14) Uani 1 1 d . . .
H32A H 0.6525 0.4589 0.1941 0.038 Uiso 1 1 calc R . .
C28 C 0.0565(7) 0.0192(4) 0.1335(4) 0.0351(15) Uani 1 1 d . . .
H33A H -0.0091 0.0494 0.1014 0.042 Uiso 1 1 calc R . .
C25 C 0.2428(6) -0.0709(3) 0.2284(3) 0.0271(13) Uani 1 1 d . . .
H34A H 0.3040 -0.1028 0.2617 0.033 Uiso 1 1 calc R . .
C23 C 0.3500(7) 0.2868(4) -0.0699(4) 0.0348(15) Uani 1 1 d . . .
H35A H 0.3502 0.2401 -0.0407 0.052 Uiso 1 1 calc R . .
H35B H 0.3359 0.2769 -0.1282 0.052 Uiso 1 1 calc R . .
H35C H 0.2810 0.3186 -0.0606 0.052 Uiso 1 1 calc R . .
C22 C 0.5881(8) 0.2768(5) -0.0539(5) 0.053(2) Uani 1 1 d . . .
H36A H 0.5911 0.2307 -0.0232 0.080 Uiso 1 1 calc R . .
H36B H 0.6705 0.3027 -0.0361 0.080 Uiso 1 1 calc R . .
H36C H 0.5719 0.2656 -0.1120 0.080 Uiso 1 1 calc R . .
C30 C 0.5270(9) -0.0547(5) 0.1236(5) 0.060(2) Uani 1 1 d . . .
H38A H 0.5457 -0.0045 0.1466 0.072 Uiso 1 1 calc R . .
H H 0.4334 -0.0580 0.0989 0.072 Uiso 1 1 calc R . .
C21 C 0.4754(8) 0.3985(4) -0.0868(4) 0.049(2) Uani 1 1 d . . .
H39A H 0.4059 0.4298 -0.0772 0.074 Uiso 1 1 calc R . .
H39B H 0.4596 0.3876 -0.1449 0.074 Uiso 1 1 calc R . .
H39C H 0.5577 0.4245 -0.0687 0.074 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 0.0225(5) 0.0179(4) 0.0115(4) 0.0009(3) 0.0039(3) -0.0012(4)
Cl2 0.0263(8) 0.0269(7) 0.0253(7) 0.0025(6) 0.0067(6) 0.0036(6)
Cl3 0.0337(8) 0.0253(7) 0.0155(6) -0.0023(5) 0.0059(6) -0.0032(6)
Cl1 0.0275(8) 0.0251(7) 0.0203(7) 0.0004(5) 0.0043(6) 0.0044(6)
Cl4 0.176(3) 0.141(3) 0.143(3) 0.103(3) 0.128(3) 0.113(3)
Cl5 0.0709(14) 0.0629(13) 0.0401(10) 0.0049(9) 0.0204(9) 0.0149(11)
Cl6 0.122(3) 0.196(4) 0.091(2) -0.051(2) -0.021(2) 0.100(3)
Cl7 0.197(4) 0.124(3) 0.0734(19) -0.0128(18) 0.029(2) -0.097(3)
O1 0.030(2) 0.022(2) 0.023(2) -0.0025(16) 0.0086(17) -0.0059(17)
N3 0.025(3) 0.021(2) 0.016(2) -0.0020(18) 0.0074(19) -0.004(2)
N1 0.023(3) 0.021(2) 0.015(2) 0.0008(18) 0.0057(19) 0.0004(19)
N2 0.019(2) 0.024(2) 0.015(2) 0.0008(18) 0.0038(18) 0.0013(19)
C40 0.055(6) 0.149(11) 0.062(6) 0.013(7) 0.015(5) 0.002(7)
C6 0.035(3) 0.033(3) 0.014(3) 0.005(2) 0.010(2) 0.010(3)
C24 0.023(3) 0.021(3) 0.018(3) 0.000(2) 0.003(2) -0.006(2)
C10 0.017(3) 0.022(3) 0.025(3) 0.003(2) 0.007(2) 0.006(2)
C3 0.025(3) 0.030(3) 0.017(3) -0.004(2) 0.000(2) 0.005(3)
C11 0.021(3) 0.022(3) 0.013(3) 0.002(2) 0.003(2) 0.004(2)
C1 0.017(3) 0.022(3) 0.020(3) 0.000(2) 0.005(2) 0.002(2)
C5 0.028(3) 0.034(3) 0.013(3) 0.001(2) 0.004(2) 0.008(3)
C16 0.026(3) 0.027(3) 0.025(3) 0.006(2) 0.011(2) 0.001(3)
C2 0.022(3) 0.025(3) 0.016(3) -0.002(2) 0.000(2) 0.004(2)
C14 0.022(3) 0.020(3) 0.023(3) 0.005(2) 0.008(2) -0.001(2)
C4 0.024(3) 0.027(3) 0.016(3) -0.003(2) 0.001(2) 0.009(2)
C29 0.032(3) 0.028(3) 0.031(3) 0.001(3) 0.007(3) -0.002(3)
C9 0.024(3) 0.022(3) 0.028(3) 0.007(2) 0.010(2) 0.000(2)
C7 0.023(3) 0.024(3) 0.018(3) 0.003(2) 0.006(2) 0.008(2)
C15 0.027(3) 0.025(3) 0.021(3) -0.001(2) 0.009(2) -0.003(2)
C13 0.021(3) 0.020(3) 0.017(3) -0.002(2) 0.002(2) -0.002(2)
C12 0.021(3) 0.022(3) 0.017(3) 0.003(2) 0.007(2) 0.005(2)
C27 0.045(4) 0.037(4) 0.024(3) -0.003(3) 0.003(3) -0.017(3)
C19 0.025(3) 0.028(3) 0.021(3) 0.000(2) 0.009(2) 0.000(2)
C20 0.033(3) 0.032(3) 0.025(3) 0.005(3) 0.014(3) -0.011(3)
C8 0.028(3) 0.029(3) 0.019(3) 0.009(2) 0.013(2) 0.005(3)
C26 0.046(4) 0.029(3) 0.026(3) -0.006(3) 0.005(3) -0.003(3)
C17 0.037(4) 0.025(3) 0.031(3) 0.003(3) 0.016(3) -0.010(3)
C18 0.038(4) 0.025(3) 0.033(3) 0.000(3) 0.011(3) -0.009(3)
C28 0.036(4) 0.038(4) 0.026(3) 0.006(3) -0.002(3) 0.001(3)
C25 0.031(3) 0.024(3) 0.023(3) 0.001(2) 0.000(3) -0.001(3)
C23 0.040(4) 0.039(4) 0.025(3) 0.001(3) 0.008(3) -0.010(3)
C22 0.048(5) 0.077(6) 0.041(4) -0.018(4) 0.021(4) -0.003(4)
C30 0.075(6) 0.051(5) 0.058(5) 0.009(4) 0.028(5) 0.022(4)
C21 0.074(6) 0.045(4) 0.024(3) 0.011(3) 0.005(3) -0.029(4)

_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 N1 2.032(4) . ?
Cr1 N3 2.089(5) . ?
Cr1 N2 2.200(5) . ?
Cr1 Cl3 2.2828(16) . ?
Cr1 Cl1 2.3013(17) . ?
Cr1 Cl2 2.3314(17) . ?
Cl4 C30 1.745(9) . ?
Cl5 C30 1.738(8) . ?
Cl6 C40 1.708(11) . ?
Cl7 C40 1.694(12) . ?
O1 C13 1.339(7) . ?
O1 C19 1.388(7) . ?
N3 C13 1.307(7) . ?
N3 C14 1.409(7) . ?
N1 C1 1.337(7) . ?
N1 C12 1.356(7) . ?
N2 C10 1.342(7) . ?
N2 C11 1.375(7) . ?
C40 H1A 0.9900 . ?
C40 H1B 0.9900 . ?
C6 C5 1.356(9) . ?
C6 C7 1.430(8) . ?
C6 H9A 0.9500 . ?
C24 C25 1.382(8) . ?
C24 C29 1.387(8) . ?
C24 C10 1.482(8) . ?
C10 C9 1.419(8) . ?
C3 C2 1.376(8) . ?
C3 C4 1.416(9) . ?
C3 H12A 0.9500 . ?
C11 C7 1.406(8) . ?
C11 C12 1.430(8) . ?
C1 C2 1.394(8) . ?
C1 C13 1.454(7) . ?
C5 C4 1.427(8) . ?
C5 H15A 0.9500 . ?
C16 C15 1.391(8) . ?
C16 C17 1.407(8) . ?
C16 C20 1.529(8) . ?
C2 H17A 0.9500 . ?
C14 C19 1.372(8) . ?
C14 C15 1.393(8) . ?
C4 C12 1.393(8) . ?
C29 C28 1.390(9) . ?
C29 H20A 0.9500 . ?
C9 C8 1.360(8) . ?
C9 H21A 0.9500 . ?
C7 C8 1.406(8) . ?
C15 H23A 0.9500 . ?
C27 C26 1.385(10) . ?
C27 C28 1.393(10) . ?
C27 H26A 0.9500 . ?
C19 C18 1.371(8) . ?
C20 C22 1.526(10) . ?
C20 C23 1.534(9) . ?
C20 C21 1.543(9) . ?
C8 H29A 0.9500 . ?
C26 C25 1.381(8) . ?
C26 H30A 0.9500 . ?
C17 C18 1.385(9) . ?
C17 H31A 0.9500 . ?
C18 H32A 0.9500 . ?
C28 H33A 0.9500 . ?
C25 H34A 0.9500 . ?
C23 H35A 0.9800 . ?
C23 H35B 0.9800 . ?
C23 H35C 0.9800 . ?
C22 H36A 0.9800 . ?
C22 H36B 0.9800 . ?
C22 H36C 0.9800 . ?
C30 H38A 0.9900 . ?
C30 H 0.9900 . ?
C21 H39A 0.9800 . ?
C21 H39B 0.9800 . ?
C21 H39C 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
N1 Cr1 N3 75.91(18) . . ?
N1 Cr1 N2 77.35(17) . . ?
N3 Cr1 N2 153.23(17) . . ?
N1 Cr1 Cl3 171.20(14) . . ?
N3 Cr1 Cl3 95.95(13) . . ?
N2 Cr1 Cl3 110.82(13) . . ?
N1 Cr1 Cl1 89.06(14) . . ?
N3 Cr1 Cl1 88.00(14) . . ?
N2 Cr1 Cl1 90.36(13) . . ?
Cl3 Cr1 Cl1 94.04(6) . . ?
N1 Cr1 Cl2 86.10(14) . . ?
N3 Cr1 Cl2 92.92(14) . . ?
N2 Cr1 Cl2 86.47(13) . . ?
Cl3 Cr1 Cl2 91.06(6) . . ?
Cl1 Cr1 Cl2 174.70(6) . . ?
C13 O1 C19 103.7(4) . . ?
C13 N3 C14 104.3(4) . . ?
C13 N3 Cr1 114.1(4) . . ?
C14 N3 Cr1 141.4(4) . . ?
C1 N1 C12 119.7(5) . . ?
C1 N1 Cr1 121.5(4) . . ?
C12 N1 Cr1 118.7(4) . . ?
C10 N2 C11 117.4(5) . . ?
C10 N2 Cr1 131.5(4) . . ?
C11 N2 Cr1 110.7(3) . . ?
Cl7 C40 Cl6 114.1(6) . . ?
Cl7 C40 H1A 108.7 . . ?
Cl6 C40 H1A 108.7 . . ?
Cl7 C40 H1B 108.7 . . ?
Cl6 C40 H1B 108.7 . . ?
H1A C40 H1B 107.6 . . ?
C5 C6 C7 122.2(5) . . ?
C5 C6 H9A 118.9 . . ?
C7 C6 H9A 118.9 . . ?
C25 C24 C29 120.1(5) . . ?
C25 C24 C10 120.1(5) . . ?
C29 C24 C10 119.7(5) . . ?
N2 C10 C9 120.8(5) . . ?
N2 C10 C24 119.6(5) . . ?
C9 C10 C24 119.6(5) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H12A 119.9 . . ?
C4 C3 H12A 119.9 . . ?
N2 C11 C7 124.8(5) . . ?
N2 C11 C12 117.8(5) . . ?
C7 C11 C12 117.4(5) . . ?
N1 C1 C2 122.2(5) . . ?
N1 C1 C13 108.4(5) . . ?
C2 C1 C13 129.3(5) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H15A 119.8 . . ?
C4 C5 H15A 119.8 . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 C20 119.6(5) . . ?
C17 C16 C20 121.4(5) . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H17A 120.7 . . ?
C1 C2 H17A 120.7 . . ?
C19 C14 C15 121.2(5) . . ?
C19 C14 N3 107.5(5) . . ?
C15 C14 N3 131.3(5) . . ?
C12 C4 C3 117.6(5) . . ?
C12 C4 C5 117.8(5) . . ?
C3 C4 C5 124.6(5) . . ?
C24 C29 C28 119.6(6) . . ?
C24 C29 H20A 120.2 . . ?
C28 C29 H20A 120.2 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H21A 119.5 . . ?
C10 C9 H21A 119.5 . . ?
C8 C7 C11 116.0(5) . . ?
C8 C7 C6 124.8(5) . . ?
C11 C7 C6 119.2(5) . . ?
C16 C15 C14 117.8(5) . . ?
C16 C15 H23A 121.1 . . ?
C14 C15 H23A 121.1 . . ?
N3 C13 O1 115.8(5) . . ?
N3 C13 C1 120.1(5) . . ?
O1 C13 C1 124.1(5) . . ?
N1 C12 C4 121.8(5) . . ?
N1 C12 C11 115.1(5) . . ?
C4 C12 C11 123.1(5) . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H26A 120.0 . . ?
C28 C27 H26A 120.0 . . ?
C18 C19 C14 123.1(5) . . ?
C18 C19 O1 128.1(5) . . ?
C14 C19 O1 108.8(5) . . ?
C22 C20 C16 107.1(5) . . ?
C22 C20 C23 109.8(6) . . ?
C16 C20 C23 111.0(5) . . ?
C22 C20 C21 109.6(6) . . ?
C16 C20 C21 111.8(5) . . ?
C23 C20 C21 107.5(5) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H29A 120.0 . . ?
C7 C8 H29A 120.0 . . ?
C25 C26 C27 119.8(6) . . ?
C25 C26 H30A 120.1 . . ?
C27 C26 H30A 120.1 . . ?
C18 C17 C16 123.5(5) . . ?
C18 C17 H31A 118.2 . . ?
C16 C17 H31A 118.2 . . ?
C19 C18 C17 115.5(6) . . ?
C19 C18 H32A 122.3 . . ?
C17 C18 H32A 122.3 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H33A 120.0 . . ?
C27 C28 H33A 120.0 . . ?
C26 C25 C24 120.4(6) . . ?
C26 C25 H34A 119.8 . . ?
C24 C25 H34A 119.8 . . ?
C20 C23 H35A 109.5 . . ?
C20 C23 H35B 109.5 . . ?
H35A C23 H35B 109.5 . . ?
C20 C23 H35C 109.5 . . ?
H35A C23 H35C 109.5 . . ?
H35B C23 H35C 109.5 . . ?
C20 C22 H36A 109.5 . . ?
C20 C22 H36B 109.5 . . ?
H36A C22 H36B 109.5 . . ?
C20 C22 H36C 109.5 . . ?
H36A C22 H36C 109.5 . . ?
H36B C22 H36C 109.5 . . ?
Cl5 C30 Cl4 111.3(5) . . ?
Cl5 C30 H38A 109.4 . . ?
Cl4 C30 H38A 109.4 . . ?
Cl5 C30 H 109.4 . . ?
Cl4 C30 H 109.4 . . ?
H38A C30 H 108.0 . . ?
C20 C21 H39A 109.5 . . ?
C20 C21 H39B 109.5 . . ?
H39A C21 H39B 109.5 . . ?
C20 C21 H39C 109.5 . . ?
H39A C21 H39C 109.5 . . ?
H39B C21 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cr1 N3 C13 0.3(4) . . . . ?
N2 Cr1 N3 C13 3.0(7) . . . . ?
Cl3 Cr1 N3 C13 -176.3(4) . . . . ?
Cl1 Cr1 N3 C13 89.8(4) . . . . ?
Cl2 Cr1 N3 C13 -85.0(4) . . . . ?
N1 Cr1 N3 C14 -173.6(6) . . . . ?
N2 Cr1 N3 C14 -170.9(5) . . . . ?
Cl3 Cr1 N3 C14 9.8(6) . . . . ?
Cl1 Cr1 N3 C14 -84.0(6) . . . . ?
Cl2 Cr1 N3 C14 101.2(6) . . . . ?
N3 Cr1 N1 C1 -1.2(4) . . . . ?
N2 Cr1 N1 C1 -180.0(5) . . . . ?
Cl3 Cr1 N1 C1 21.4(12) . . . . ?
Cl1 Cr1 N1 C1 -89.4(4) . . . . ?
Cl2 Cr1 N1 C1 92.8(4) . . . . ?
N3 Cr1 N1 C12 -177.8(4) . . . . ?
N2 Cr1 N1 C12 3.5(4) . . . . ?
Cl3 Cr1 N1 C12 -155.1(7) . . . . ?
Cl1 Cr1 N1 C12 94.1(4) . . . . ?
Cl2 Cr1 N1 C12 -83.8(4) . . . . ?
N1 Cr1 N2 C10 -177.4(5) . . . . ?
N3 Cr1 N2 C10 180.0(4) . . . . ?
Cl3 Cr1 N2 C10 -0.8(5) . . . . ?
Cl1 Cr1 N2 C10 93.7(5) . . . . ?
Cl2 Cr1 N2 C10 -90.6(5) . . . . ?
N1 Cr1 N2 C11 -5.0(4) . . . . ?
N3 Cr1 N2 C11 -7.7(6) . . . . ?
Cl3 Cr1 N2 C11 171.5(3) . . . . ?
Cl1 Cr1 N2 C11 -94.0(3) . . . . ?
Cl2 Cr1 N2 C11 81.8(3) . . . . ?
C11 N2 C10 C9 -2.7(8) . . . . ?
Cr1 N2 C10 C9 169.2(4) . . . . ?
C11 N2 C10 C24 175.1(5) . . . . ?
Cr1 N2 C10 C24 -13.0(8) . . . . ?
C25 C24 C10 N2 122.9(6) . . . . ?
C29 C24 C10 N2 -59.9(7) . . . . ?
C25 C24 C10 C9 -59.2(8) . . . . ?
C29 C24 C10 C9 118.0(6) . . . . ?
C10 N2 C11 C7 0.3(8) . . . . ?
Cr1 N2 C11 C7 -173.3(4) . . . . ?
C10 N2 C11 C12 179.7(5) . . . . ?
Cr1 N2 C11 C12 6.1(6) . . . . ?
C12 N1 C1 C2 0.0(8) . . . . ?
Cr1 N1 C1 C2 -176.6(4) . . . . ?
C12 N1 C1 C13 178.3(5) . . . . ?
Cr1 N1 C1 C13 1.7(6) . . . . ?
C7 C6 C5 C4 -1.4(9) . . . . ?
C4 C3 C2 C1 0.3(8) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
C13 C1 C2 C3 -178.0(6) . . . . ?
C13 N3 C14 C19 0.9(6) . . . . ?
Cr1 N3 C14 C19 175.1(5) . . . . ?
C13 N3 C14 C15 -179.1(6) . . . . ?
Cr1 N3 C14 C15 -4.9(11) . . . . ?
C2 C3 C4 C12 -0.4(8) . . . . ?
C2 C3 C4 C5 178.2(5) . . . . ?
C6 C5 C4 C12 2.5(8) . . . . ?
C6 C5 C4 C3 -176.2(6) . . . . ?
C25 C24 C29 C28 -2.5(9) . . . . ?
C10 C24 C29 C28 -179.7(6) . . . . ?
N2 C10 C9 C8 2.9(8) . . . . ?
C24 C10 C9 C8 -175.0(5) . . . . ?
N2 C11 C7 C8 2.1(8) . . . . ?
C12 C11 C7 C8 -177.3(5) . . . . ?
N2 C11 C7 C6 -177.5(5) . . . . ?
C12 C11 C7 C6 3.1(8) . . . . ?
C5 C6 C7 C8 179.0(6) . . . . ?
C5 C6 C7 C11 -1.5(9) . . . . ?
C17 C16 C15 C14 -1.5(9) . . . . ?
C20 C16 C15 C14 175.1(5) . . . . ?
C19 C14 C15 C16 2.1(9) . . . . ?
N3 C14 C15 C16 -178.0(6) . . . . ?
C14 N3 C13 O1 -0.9(6) . . . . ?
Cr1 N3 C13 O1 -176.9(4) . . . . ?
C14 N3 C13 C1 176.6(5) . . . . ?
Cr1 N3 C13 C1 0.6(7) . . . . ?
C19 O1 C13 N3 0.5(6) . . . . ?
C19 O1 C13 C1 -176.9(5) . . . . ?
N1 C1 C13 N3 -1.5(7) . . . . ?
C2 C1 C13 N3 176.7(6) . . . . ?
N1 C1 C13 O1 175.8(5) . . . . ?
C2 C1 C13 O1 -6.0(9) . . . . ?
C1 N1 C12 C4 0.0(8) . . . . ?
Cr1 N1 C12 C4 176.6(4) . . . . ?
C1 N1 C12 C11 -177.9(5) . . . . ?
Cr1 N1 C12 C11 -1.3(6) . . . . ?
C3 C4 C12 N1 0.2(8) . . . . ?
C5 C4 C12 N1 -178.5(5) . . . . ?
C3 C4 C12 C11 178.0(5) . . . . ?
C5 C4 C12 C11 -0.8(8) . . . . ?
N2 C11 C12 N1 -3.6(7) . . . . ?
C7 C11 C12 N1 175.9(5) . . . . ?
N2 C11 C12 C4 178.6(5) . . . . ?
C7 C11 C12 C4 -2.0(8) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
N3 C14 C19 C18 179.3(6) . . . . ?
C15 C14 C19 O1 179.4(5) . . . . ?
N3 C14 C19 O1 -0.6(6) . . . . ?
C13 O1 C19 C18 -179.8(6) . . . . ?
C13 O1 C19 C14 0.1(6) . . . . ?
C15 C16 C20 C22 -82.5(7) . . . . ?
C17 C16 C20 C22 94.0(7) . . . . ?
C15 C16 C20 C23 37.4(8) . . . . ?
C17 C16 C20 C23 -146.2(6) . . . . ?
C15 C16 C20 C21 157.4(6) . . . . ?
C17 C16 C20 C21 -26.1(8) . . . . ?
C10 C9 C8 C7 -0.4(9) . . . . ?
C11 C7 C8 C9 -1.9(8) . . . . ?
C6 C7 C8 C9 177.7(5) . . . . ?
C28 C27 C26 C25 -0.5(10) . . . . ?
C15 C16 C17 C18 -0.4(10) . . . . ?
C20 C16 C17 C18 -176.9(6) . . . . ?
C14 C19 C18 C17 -1.1(9) . . . . ?
O1 C19 C18 C17 178.8(6) . . . . ?
C16 C17 C18 C19 1.7(10) . . . . ?
C24 C29 C28 C27 -0.5(10) . . . . ?
C26 C27 C28 C29 2.0(10) . . . . ?
C27 C26 C25 C24 -2.5(10) . . . . ?
C29 C24 C25 C26 4.1(9) . . . . ?
C10 C24 C25 C26 -178.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.122

#===END