# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_2_THF
_database_code_depnum_ccdc_archive 'CCDC 1408672'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_2_THF               
;
PROBLEM: ALERT: The ratio of given/expected molecular weight a   
RESPONSE: The Platon SQUEEZE routine was applied to this
structure. One badly disordered toluene was treated via SQUEEZE.
It does not appear in the model, but has been included in the
formula for the calculation of intensive properties. Please see 
platon_squeeze_details for full information.
;
_vrf_PLAT605_2_THF               
;
PROBLEM: Structure Contains Solvent Accessible VOID   
RESPONSE: The Platon SQUEEZE routine was applied to this
structure. One badly disordered toluene was treated via SQUEEZE.
It does not appear in the model, but has been included in the
formula for the calculation of intensive properties. Please see 
platon_squeeze_details for full information.
;
_vrf_RFACR01_2_THF               
;
PROBLEM: The value of the weighted R factor is > 0.25   
RESPONSE: When only the reflections with I>2sigma(I) are
considered the weighter R is less than 0.25 (0.2448). This
does not reflect a model deficiency, but is more likely the
result of multiple areas of disoder (that were modeled) that
are present in the model, in spite of the use of SQUEEZE.
;
_vrf_PLAT041_2_THF               
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ    
RESPONSE: The Platon SQUEEZE routine was applied to this
structure. One badly disordered toluene was treated via SQUEEZE.
It does not appear in the model, but has been included in the
formula for the calculation of intensive properties. Please see 
platon_squeeze_details for full information.
;
_vrf_PLAT722_2_THF               
;
PROBLEM: Angle   Calc      112.00, Rep      110.90 Dev    
RESPONSE: This angle is correctly reported. A similarity
restraint has been applied to the C30-C31 bond.
;
_vrf_PLAT068_2_THF               
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)    
RESPONSE: The Platon SQUEEZE routine was applied to this
structure. One badly disordered toluene was treated via SQUEEZE.
It does not appear in the model, but has been included in the
formula for the calculation of intensive properties. Please see 
platon_squeeze_details for full information.
;
_vrf_PLAT084_2_THF               
;
PROBLEM: High wR2 Value   
RESPONSE: When only the reflections with I>2sigma(I) are
considered the weighter R is less than 0.25 (0.2448). This
does not reflect a model deficiency, but is more likely the
result of multiple areas of disoder (that were modeled) that
are present in the model, in spite of the use of SQUEEZE.
;
_vrf_PLAT410_2_THF               
;
PROBLEM: Short Intra H...H Contact  H31D   ..  H32B   
RESPONSE: H31D is part of the major disorder component in a
THF group. It is present at 0.70(3) occupancy. The short
H...H contact is therefore the result of difficulty in
introducing H-atoms in calculated positions on partial 
occupancy sites, and does not reflect a deficiency in the
model with respect to the assignment of non-hydrogen atoms.
;
_vrf_PLAT230_2_THF               
;
PROBLEM: Hirshfeld Test Diff   
RESPONSE: N2 is directly bonded to the core metal atom in this
structure. It is unsurprising that there is a discontinuity
between it and its adjacent carbon atom. This does not indicate
a model error.
;
_vrf_PLAT234_2_THF               
;
PROBLEM: Hirshfeld Test Diff   
RESPONSE: One atom in each of these pairs is part of a disorder
group. These sites have been carefully checked to ensure that
this is not the result of an atom-type misassignment.
;
_vrf_PLAT242_2_THF               
;
PROBLEM: Hirshfeld Test Diff   
RESPONSE: N2 is directly bonded to the core metal atom in this
structure. It is unsurprising that there is a discontinuity
between it and its adjacent carbon atom. This does not indicate
a model error.
;
_vrf_FORMU01_2_THF               
;
PROBLEM: There is a discrepancy between the atom counts in the    
RESPONSE: The Platon SQUEEZE routine was applied to this
structure. One badly disordered toluene was treated via SQUEEZE.
It does not appear in the model, but has been included in the
formula for the calculation of intensive properties. Please see 
platon_squeeze_details for full information.
;
_vrf_CELLZ01_2_THF               
;
PROBLEM: Difference between formula and atom_site contents detected.    
RESPONSE: The Platon SQUEEZE routine was applied to this
structure. One badly disordered toluene was treated via SQUEEZE.
It does not appear in the model, but has been included in the
formula for the calculation of intensive properties. Please see 
platon_squeeze_details for full information.
;
_vrf_PLAT003_2_THF               
;
PROBLEM: Number of Uiso or Uij Restrained Atom Sites .6.    
RESPONSE: Similarity restraints were applied to atoms in the two 
disordered groups. Please see refine_special_details.
;
_vrf_PLAT860_2_THF               
;
PROBLEM: Note: Number of Least-Squares Restraints .......   18    
RESPONSE: Similarity restraints were applied to atoms in the two 
disordered groups. Please see refine_special_details.
;
_vrf_PLAT869_2_THF               
;
PROBLEM: ALERTS Related to the use of SQUEEZE Suppressed    
RESPONSE: The Platon SQUEEZE routine was applied to this
structure. One badly disordered toluene was treated via SQUEEZE.
It does not appear in the model, but has been included in the
formula for the calculation of intensive properties. Please see 
platon_squeeze_details for full information.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H50 Cl Cr N2 O5, C7 H8'
_chemical_formula_sum            'C39 H58 Cl Cr N2 O5'
_chemical_formula_weight         722.35

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'
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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   14.615(10)
_cell_length_b                   16.834(12)
_cell_length_c                   16.342(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.456(8)
_cell_angle_gamma                90.00
_cell_volume                     3716(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10459
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      30.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1548
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_process_details   'T. Higashi, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            42817
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         26.50
_reflns_number_total             7619
_reflns_number_gt                5952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    'SHELXS-97 (Acta Cryst.2008, A64, 112-122)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 One t-butyl group was disordered with two orientations - refined occupancy 
 (including H-atoms): C20-C22 = 0.499(10); C20A-C22A = 0.501(10)

 The THF group was disordered with two orientations - refined occupancy 
 (including H-atoms): C30-C31 = 0.30(3); C30A-C31A = 0.70(3)

 Similarity restraints were applied to these groups:
 SIMU C22 C22A
 SIMU C31 C31A
 SIMU C30 C30A
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1253P)²+5.0018P] where P=(Fo²+2Fc²)/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         7619
_refine_ls_number_parameters     430
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0965
_refine_ls_wR_factor_ref         0.2625
_refine_ls_wR_factor_gt          0.2448
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.398 0.376 0.667 166 51 ' '
2 0.398 0.124 1.167 166 51 ' '
3 0.602 0.624 0.333 166 51 ' '
4 0.602 0.876 0.833 166 51 ' '
_platon_squeeze_details          
;
The Platon SQUEEZE procedure was applied to recover 204 electrons per 
unit cell in four voids that were sufficiently large to contain a small
molecule (total volume 664 A3); that is 51 electrons 
per formula unit.  Prior to the application of SQUEEZE, a badly 
disordered toluene (50 electrons) was observed from difference maps but 
a satisfactory point model could not be achieved. This molecule has 
been included in the formula for the calculation of intensive properties.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.
;

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 0.05923(5) 0.73836(4) 0.92636(4) 0.0402(2) Uani 1 1 d . . .
Cl1 Cl 0.06391(9) 0.71841(8) 0.78760(7) 0.0538(3) Uani 1 1 d . . .
O1 O 0.1831(2) 0.79183(19) 0.96386(19) 0.0474(7) Uani 1 1 d . . .
O2 O -0.0709(2) 0.69348(18) 0.88092(18) 0.0445(7) Uani 1 1 d . . .
O3 O 0.4483(3) 0.8882(3) 1.2895(3) 0.0798(12) Uani 1 1 d . . .
O4 O -0.3192(3) 0.5835(2) 1.0363(3) 0.0725(11) Uani 1 1 d . . .
O5 O -0.0081(2) 0.84925(18) 0.8863(2) 0.0487(7) Uani 1 1 d . C .
N1 N 0.0536(3) 0.7511(2) 1.0513(2) 0.0390(8) Uani 1 1 d . . .
N2 N 0.1324(3) 0.6306(2) 0.9793(2) 0.0437(8) Uani 1 1 d . . .
C1 C 0.2462(3) 0.8193(3) 1.0410(3) 0.0437(9) Uani 1 1 d . . .
C2 C 0.3447(3) 0.8371(3) 1.0544(3) 0.0467(10) Uani 1 1 d . A .
C3 C 0.4062(4) 0.8593(3) 1.1393(3) 0.0584(12) Uani 1 1 d . . .
H3 H 0.4736 0.8705 1.1505 0.070 Uiso 1 1 calc R . .
C4 C 0.3749(4) 0.8661(4) 1.2078(3) 0.0625(14) Uani 1 1 d . . .
C5 C 0.2785(4) 0.8532(3) 1.1950(3) 0.0552(12) Uani 1 1 d . . .
H5 H 0.2560 0.8593 1.2421 0.066 Uiso 1 1 calc R . .
C6 C 0.2135(3) 0.8305(3) 1.1104(3) 0.0457(10) Uani 1 1 d . . .
C7 C 0.1055(3) 0.8256(3) 1.0927(3) 0.0444(10) Uani 1 1 d . . .
H7A H 0.0972 0.8332 1.1495 0.053 Uiso 1 1 calc R . .
H7B H 0.0720 0.8705 1.0537 0.053 Uiso 1 1 calc R . .
C8 C -0.0500(3) 0.7609(3) 1.0446(3) 0.0469(10) Uani 1 1 d . . .
H8A H -0.0487 0.7694 1.1049 0.056 Uiso 1 1 calc R . .
H8B H -0.0772 0.8097 1.0101 0.056 Uiso 1 1 calc R . .
C9 C -0.1191(3) 0.6946(3) 1.0034(3) 0.0442(10) Uani 1 1 d . . .
C10 C -0.1809(3) 0.6670(3) 1.0444(3) 0.0503(11) Uani 1 1 d . . .
H10 H -0.1715 0.6844 1.1024 0.060 Uiso 1 1 calc R . .
C11 C -0.2553(4) 0.6145(3) 1.0005(3) 0.0538(11) Uani 1 1 d . . .
C12 C -0.2710(3) 0.5922(3) 0.9155(3) 0.0454(10) Uani 1 1 d . . .
H12 H -0.3248 0.5577 0.8853 0.054 Uiso 1 1 calc R . .
C13 C -0.2116(3) 0.6178(3) 0.8718(3) 0.0412(9) Uani 1 1 d . . .
C14 C -0.1312(3) 0.6682(3) 0.9190(3) 0.0426(9) Uani 1 1 d . . .
C15 C 0.0996(3) 0.6800(3) 1.1058(3) 0.0476(10) Uani 1 1 d . . .
H15A H 0.1323 0.6958 1.1687 0.057 Uiso 1 1 calc R . .
H15B H 0.0475 0.6407 1.1013 0.057 Uiso 1 1 calc R . .
C16 C 0.1734(4) 0.6434(3) 1.0756(3) 0.0599(13) Uani 1 1 d . . .
H16A H 0.2322 0.6784 1.0918 0.072 Uiso 1 1 calc R . .
H16B H 0.1951 0.5919 1.1061 0.072 Uiso 1 1 calc R . .
C17 C 0.0698(4) 0.5610(3) 0.9518(4) 0.0687(15) Uani 1 1 d . . .
H17A H 0.1075 0.5138 0.9807 0.103 Uiso 1 1 calc R . .
H17B H 0.0468 0.5550 0.8874 0.103 Uiso 1 1 calc R . .
H17C H 0.0126 0.5671 0.9686 0.103 Uiso 1 1 calc R . .
C18 C 0.2191(4) 0.6160(4) 0.9547(5) 0.0744(16) Uani 1 1 d . . .
H18A H 0.2597 0.5732 0.9914 0.112 Uiso 1 1 calc R . .
H18B H 0.2588 0.6646 0.9642 0.112 Uiso 1 1 calc R . .
H18C H 0.1959 0.6007 0.8921 0.112 Uiso 1 1 calc R . .
C19 C 0.3863(4) 0.8364(3) 0.9817(3) 0.0504(11) Uani 1 1 d . . .
C20 C 0.3143(7) 0.8255(7) 0.8887(6) 0.054(3) Uani 0.499(10) 1 d P A 1
H20A H 0.2647 0.8679 0.8736 0.081 Uiso 0.499(10) 1 calc PR A 1
H20B H 0.2814 0.7739 0.8832 0.081 Uiso 0.499(10) 1 calc PR A 1
H20C H 0.3495 0.8275 0.8484 0.081 Uiso 0.499(10) 1 calc PR A 1
C21 C 0.4625(8) 0.7644(6) 1.0081(7) 0.055(3) Uani 0.499(10) 1 d P A 1
H21A H 0.4947 0.7606 0.9655 0.082 Uiso 0.499(10) 1 calc PR A 1
H21B H 0.4271 0.7148 1.0075 0.082 Uiso 0.499(10) 1 calc PR A 1
H21C H 0.5127 0.7733 1.0676 0.082 Uiso 0.499(10) 1 calc PR A 1
C22 C 0.4449(9) 0.9106(8) 0.9882(8) 0.057(3) Uani 0.499(10) 1 d PU A 1
H22A H 0.4771 0.9081 0.9455 0.086 Uiso 0.499(10) 1 calc PR A 1
H22B H 0.4953 0.9155 1.0482 0.086 Uiso 0.499(10) 1 calc PR A 1
H22C H 0.4006 0.9566 0.9750 0.086 Uiso 0.499(10) 1 calc PR A 1
C20A C 0.3172(10) 0.8922(9) 0.9048(9) 0.078(4) Uani 0.501(10) 1 d P A 2
H20D H 0.3164 0.9456 0.9282 0.116 Uiso 0.501(10) 1 calc PR A 2
H20E H 0.2498 0.8706 0.8811 0.116 Uiso 0.501(10) 1 calc PR A 2
H20F H 0.3428 0.8947 0.8574 0.116 Uiso 0.501(10) 1 calc PR A 2
C21A C 0.3811(9) 0.7557(6) 0.9425(8) 0.060(3) Uani 0.501(10) 1 d P A 2
H21D H 0.4189 0.7552 0.9042 0.090 Uiso 0.501(10) 1 calc PR A 2
H21E H 0.3118 0.7422 0.9074 0.090 Uiso 0.501(10) 1 calc PR A 2
H21F H 0.4090 0.7166 0.9900 0.090 Uiso 0.501(10) 1 calc PR A 2
C22A C 0.4903(11) 0.8682(11) 1.0086(11) 0.083(5) Uani 0.501(10) 1 d PU A 2
H22D H 0.5076 0.8717 0.9564 0.125 Uiso 0.501(10) 1 calc PR A 2
H22E H 0.5367 0.8323 1.0522 0.125 Uiso 0.501(10) 1 calc PR A 2
H22F H 0.4943 0.9211 1.0348 0.125 Uiso 0.501(10) 1 calc PR A 2
C23 C 0.4143(5) 0.9171(5) 1.3534(4) 0.091(2) Uani 1 1 d . . .
H23A H 0.3708 0.9629 1.3294 0.136 Uiso 1 1 calc R . .
H23B H 0.4709 0.9334 1.4063 0.136 Uiso 1 1 calc R . .
H23C H 0.3774 0.8752 1.3692 0.136 Uiso 1 1 calc R . .
C24 C -0.3427(5) 0.6312(4) 1.0939(5) 0.086(2) Uani 1 1 d . . .
H24A H -0.2844 0.6375 1.1489 0.129 Uiso 1 1 calc R . .
H24B H -0.3963 0.6066 1.1071 0.129 Uiso 1 1 calc R . .
H24C H -0.3642 0.6833 1.0668 0.129 Uiso 1 1 calc R . .
C25 C -0.2377(3) 0.5968(3) 0.7748(3) 0.0492(10) Uani 1 1 d . . .
C26 C -0.2624(4) 0.6725(3) 0.7194(3) 0.0658(14) Uani 1 1 d . . .
H26A H -0.2051 0.7082 0.7399 0.099 Uiso 1 1 calc R . .
H26B H -0.3191 0.6988 0.7258 0.099 Uiso 1 1 calc R . .
H26C H -0.2788 0.6591 0.6571 0.099 Uiso 1 1 calc R . .
C27 C -0.1529(4) 0.5549(3) 0.7605(3) 0.0572(12) Uani 1 1 d . . .
H27A H -0.0961 0.5909 0.7759 0.086 Uiso 1 1 calc R . .
H27B H -0.1739 0.5392 0.6982 0.086 Uiso 1 1 calc R . .
H27C H -0.1339 0.5075 0.7981 0.086 Uiso 1 1 calc R . .
C28 C -0.3282(4) 0.5415(3) 0.7390(3) 0.0599(12) Uani 1 1 d . . .
H28A H -0.3462 0.5332 0.6754 0.090 Uiso 1 1 calc R . .
H28B H -0.3840 0.5659 0.7491 0.090 Uiso 1 1 calc R . .
H28C H -0.3121 0.4904 0.7698 0.090 Uiso 1 1 calc R . .
C29 C 0.0487(4) 0.9163(3) 0.8733(4) 0.0626(14) Uani 1 1 d . . .
H29A H 0.1021 0.8983 0.8545 0.075 Uiso 1 1 calc R B 3
H29B H 0.0776 0.9487 0.9277 0.075 Uiso 1 1 calc R B 3
C30 C -0.0379(18) 0.9657(18) 0.794(2) 0.074(8) Uani 0.30(3) 1 d PU C 3
H30A H -0.0216 1.0228 0.7933 0.088 Uiso 0.30(3) 1 calc PR C 3
H30B H -0.0516 0.9424 0.7344 0.088 Uiso 0.30(3) 1 calc PR C 3
C31 C -0.123(3) 0.952(2) 0.825(3) 0.076(8) Uani 0.30(3) 1 d PU C 3
H31A H -0.1877 0.9710 0.7826 0.092 Uiso 0.30(3) 1 calc PR C 3
H31B H -0.1092 0.9719 0.8852 0.092 Uiso 0.30(3) 1 calc PR C 3
C30A C -0.0222(9) 0.9819(5) 0.8502(12) 0.071(4) Uani 0.70(3) 1 d PU C 4
H30C H -0.0012 1.0251 0.8202 0.085 Uiso 0.70(3) 1 calc PR C 4
H30D H -0.0301 1.0035 0.9035 0.085 Uiso 0.70(3) 1 calc PR C 4
C31A C -0.1209(14) 0.9418(9) 0.7857(11) 0.076(4) Uani 0.70(3) 1 d PU C 4
H31C H -0.1798 0.9672 0.7903 0.091 Uiso 0.70(3) 1 calc PR C 4
H31D H -0.1264 0.9440 0.7235 0.091 Uiso 0.70(3) 1 calc PR C 4
C32 C -0.1081(4) 0.8556(3) 0.8205(4) 0.0650(14) Uani 1 1 d . . .
H32A H -0.1561 0.8255 0.8378 0.078 Uiso 1 1 calc R C 3
H32B H -0.1126 0.8381 0.7613 0.078 Uiso 1 1 calc R C 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 O1 1.901(3) . ?
Cr1 O2 1.913(3) . ?
Cr1 N1 2.086(4) . ?
Cr1 O5 2.095(3) . ?
Cr1 N2 2.116(4) . ?
Cr1 Cl1 2.319(2) . ?
O1 C1 1.329(5) . ?
O2 C14 1.329(5) . ?
O3 C23 1.405(7) . ?
O3 C4 1.405(6) . ?
O4 C24 1.377(7) . ?
O4 C11 1.380(5) . ?
O5 C32 1.451(6) . ?
O5 C29 1.463(6) . ?
N1 C8 1.485(6) . ?
N1 C7 1.487(6) . ?
N1 C15 1.490(5) . ?
N2 C17 1.449(6) . ?
N2 C16 1.470(6) . ?
N2 C18 1.490(6) . ?
C1 C6 1.401(6) . ?
C1 C2 1.403(6) . ?
C2 C3 1.386(7) . ?
C2 C19 1.526(6) . ?
C3 C4 1.366(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(7) . ?
C5 C6 1.399(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.483(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.393(6) . ?
C9 C14 1.395(6) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(7) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.415(6) . ?
C13 C25 1.524(6) . ?
C15 C16 1.481(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21A 1.492(11) . ?
C19 C20 1.493(11) . ?
C19 C22 1.495(12) . ?
C19 C22A 1.510(14) . ?
C19 C20A 1.585(13) . ?
C19 C21 1.590(11) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
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 1.520(6) . ?
C25 C26 1.525(7) . ?
C25 C28 1.538(7) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30A 1.461(10) . ?
C29 C30 1.65(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.53(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.64(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C30A C31A 1.58(3) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C32 1.543(16) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 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
O1 Cr1 O2 174.22(13) . . ?
O1 Cr1 N1 91.38(13) . . ?
O2 Cr1 N1 90.92(13) . . ?
O1 Cr1 O5 87.38(14) . . ?
O2 Cr1 O5 87.26(13) . . ?
N1 Cr1 O5 91.42(13) . . ?
O1 Cr1 N2 90.23(15) . . ?
O2 Cr1 N2 95.29(14) . . ?
N1 Cr1 N2 83.71(13) . . ?
O5 Cr1 N2 174.53(13) . . ?
O1 Cr1 Cl1 90.21(9) . . ?
O2 Cr1 Cl1 87.67(9) . . ?
N1 Cr1 Cl1 177.54(10) . . ?
O5 Cr1 Cl1 90.52(9) . . ?
N2 Cr1 Cl1 94.41(10) . . ?
C1 O1 Cr1 134.6(3) . . ?
C14 O2 Cr1 133.1(3) . . ?
C23 O3 C4 116.1(4) . . ?
C24 O4 C11 117.1(4) . . ?
C32 O5 C29 107.6(4) . . ?
C32 O5 Cr1 121.2(3) . . ?
C29 O5 Cr1 120.6(3) . . ?
C8 N1 C7 105.7(3) . . ?
C8 N1 C15 110.3(3) . . ?
C7 N1 C15 111.7(3) . . ?
C8 N1 Cr1 111.0(3) . . ?
C7 N1 Cr1 109.1(2) . . ?
C15 N1 Cr1 109.0(2) . . ?
C17 N2 C16 113.7(4) . . ?
C17 N2 C18 106.6(4) . . ?
C16 N2 C18 105.8(4) . . ?
C17 N2 Cr1 113.9(3) . . ?
C16 N2 Cr1 104.3(3) . . ?
C18 N2 Cr1 112.3(3) . . ?
O1 C1 C6 119.1(4) . . ?
O1 C1 C2 121.4(4) . . ?
C6 C1 C2 119.5(4) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 C19 118.9(4) . . ?
C1 C2 C19 124.5(4) . . ?
C4 C3 C2 123.5(5) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 O3 123.9(5) . . ?
C3 C4 O3 115.3(5) . . ?
C4 C5 C6 117.9(4) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 C7 118.3(4) . . ?
C1 C6 C7 119.8(4) . . ?
N1 C7 C6 116.9(4) . . ?
N1 C7 H7A 108.1 . . ?
C6 C7 H7A 108.1 . . ?
N1 C7 H7B 108.1 . . ?
C6 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C9 C8 N1 116.7(4) . . ?
C9 C8 H8A 108.1 . . ?
N1 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
N1 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C14 120.6(4) . . ?
C10 C9 C8 119.2(4) . . ?
C14 C9 C8 119.7(4) . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 O4 116.6(4) . . ?
C10 C11 O4 123.4(4) . . ?
C11 C12 C13 122.8(4) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 117.3(4) . . ?
C12 C13 C25 120.4(4) . . ?
C14 C13 C25 122.2(4) . . ?
O2 C14 C9 120.4(4) . . ?
O2 C14 C13 119.9(4) . . ?
C9 C14 C13 119.7(4) . . ?
C16 C15 N1 110.8(3) . . ?
C16 C15 H15A 109.5 . . ?
N1 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N2 C16 C15 111.5(4) . . ?
N2 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21A C19 C20 63.3(7) . . ?
C21A C19 C22 136.5(7) . . ?
C20 C19 C22 109.6(7) . . ?
C21A C19 C22A 109.2(8) . . ?
C20 C19 C22A 125.4(8) . . ?
C21A C19 C2 111.8(5) . . ?
C20 C19 C2 117.2(5) . . ?
C22 C19 C2 109.0(6) . . ?
C22A C19 C2 115.2(6) . . ?
C21A C19 C20A 106.6(8) . . ?
C22 C19 C20A 74.6(7) . . ?
C22A C19 C20A 106.6(9) . . ?
C2 C19 C20A 106.9(5) . . ?
C21A C19 C21 48.5(6) . . ?
C20 C19 C21 109.3(7) . . ?
C22 C19 C21 107.2(7) . . ?
C22A C19 C21 70.6(8) . . ?
C2 C19 C21 103.9(5) . . ?
C20A C19 C21 146.6(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19 C22A H22D 109.5 . . ?
C19 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C19 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C13 111.9(4) . . ?
C27 C25 C26 108.6(4) . . ?
C13 C25 C26 109.4(4) . . ?
C27 C25 C28 107.1(4) . . ?
C13 C25 C28 111.9(4) . . ?
C26 C25 C28 107.8(4) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30A C29 O5 103.6(5) . . ?
O5 C29 C30 101.4(9) . . ?
C30A C29 H29A 135.8 . . ?
O5 C29 H29A 111.5 . . ?
C30 C29 H29A 111.5 . . ?
C30A C29 H29B 80.4 . . ?
O5 C29 H29B 111.5 . . ?
C30 C29 H29B 111.5 . . ?
H29A C29 H29B 109.3 . . ?
C31 C30 C29 98(2) . . ?
C31 C30 H30A 112.2 . . ?
C29 C30 H30A 112.2 . . ?
C31 C30 H30B 112.2 . . ?
C29 C30 H30B 112.2 . . ?
H30A C30 H30B 109.8 . . ?
C30 C31 C32 90(3) . . ?
C30 C31 H31A 113.6 . . ?
C32 C31 H31A 113.6 . . ?
C30 C31 H31B 113.6 . . ?
C32 C31 H31B 113.6 . . ?
H31A C31 H31B 110.9 . . ?
C29 C30A C31A 103.1(9) . . ?
C29 C30A H30C 111.1 . . ?
C31A C30A H30C 111.1 . . ?
C29 C30A H30D 111.1 . . ?
C31A C30A H30D 111.1 . . ?
H30C C30A H30D 109.1 . . ?
C32 C31A C30A 101.8(11) . . ?
C32 C31A H31C 111.4 . . ?
C30A C31A H31C 111.4 . . ?
C32 C31A H31D 111.4 . . ?
C30A C31A H31D 111.4 . . ?
H31C C31A H31D 109.3 . . ?
O5 C32 C31A 106.8(8) . . ?
O5 C32 C31 98.8(15) . . ?
O5 C32 H32A 112.0 . . ?
C31A C32 H32A 125.9 . . ?
C31 C32 H32A 112.0 . . ?
O5 C32 H32B 112.0 . . ?
C31A C32 H32B 88.0 . . ?
C31 C32 H32B 112.0 . . ?
H32A C32 H32B 109.7 . . ?

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 O1 C1 6.0(4) . . . . ?
O5 Cr1 O1 C1 97.3(4) . . . . ?
N2 Cr1 O1 C1 -77.7(4) . . . . ?
Cl1 Cr1 O1 C1 -172.1(4) . . . . ?
N1 Cr1 O2 C14 -10.4(4) . . . . ?
O5 Cr1 O2 C14 -101.8(4) . . . . ?
N2 Cr1 O2 C14 73.4(4) . . . . ?
Cl1 Cr1 O2 C14 167.6(4) . . . . ?
O1 Cr1 O5 C32 158.2(3) . . . . ?
O2 Cr1 O5 C32 -19.7(3) . . . . ?
N1 Cr1 O5 C32 -110.5(4) . . . . ?
Cl1 Cr1 O5 C32 68.0(3) . . . . ?
O1 Cr1 O5 C29 18.1(3) . . . . ?
O2 Cr1 O5 C29 -159.7(3) . . . . ?
N1 Cr1 O5 C29 109.4(3) . . . . ?
Cl1 Cr1 O5 C29 -72.1(3) . . . . ?
O1 Cr1 N1 C8 146.9(3) . . . . ?
O2 Cr1 N1 C8 -27.8(3) . . . . ?
O5 Cr1 N1 C8 59.5(3) . . . . ?
N2 Cr1 N1 C8 -123.0(3) . . . . ?
O1 Cr1 N1 C7 30.8(3) . . . . ?
O2 Cr1 N1 C7 -143.9(3) . . . . ?
O5 Cr1 N1 C7 -56.6(3) . . . . ?
N2 Cr1 N1 C7 120.9(3) . . . . ?
O1 Cr1 N1 C15 -91.4(3) . . . . ?
O2 Cr1 N1 C15 93.9(3) . . . . ?
O5 Cr1 N1 C15 -178.8(3) . . . . ?
N2 Cr1 N1 C15 -1.3(3) . . . . ?
O1 Cr1 N2 C17 -167.5(4) . . . . ?
O2 Cr1 N2 C17 10.8(4) . . . . ?
N1 Cr1 N2 C17 101.2(4) . . . . ?
Cl1 Cr1 N2 C17 -77.2(3) . . . . ?
O1 Cr1 N2 C16 67.9(3) . . . . ?
O2 Cr1 N2 C16 -113.8(3) . . . . ?
N1 Cr1 N2 C16 -23.5(3) . . . . ?
Cl1 Cr1 N2 C16 158.1(3) . . . . ?
O1 Cr1 N2 C18 -46.2(4) . . . . ?
O2 Cr1 N2 C18 132.1(4) . . . . ?
N1 Cr1 N2 C18 -137.6(4) . . . . ?
Cl1 Cr1 N2 C18 44.0(4) . . . . ?
Cr1 O1 C1 C6 -17.5(6) . . . . ?
Cr1 O1 C1 C2 162.2(3) . . . . ?
O1 C1 C2 C3 -175.0(4) . . . . ?
C6 C1 C2 C3 4.7(6) . . . . ?
O1 C1 C2 C19 7.4(7) . . . . ?
C6 C1 C2 C19 -172.9(4) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C19 C2 C3 C4 176.3(5) . . . . ?
C2 C3 C4 C5 -2.0(9) . . . . ?
C2 C3 C4 O3 179.0(5) . . . . ?
C23 O3 C4 C5 -16.4(9) . . . . ?
C23 O3 C4 C3 162.6(6) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
O3 C4 C5 C6 -179.2(5) . . . . ?
C4 C5 C6 C1 1.5(7) . . . . ?
C4 C5 C6 C7 -172.8(5) . . . . ?
O1 C1 C6 C5 174.8(4) . . . . ?
C2 C1 C6 C5 -4.9(7) . . . . ?
O1 C1 C6 C7 -11.0(6) . . . . ?
C2 C1 C6 C7 169.3(4) . . . . ?
C8 N1 C7 C6 177.8(4) . . . . ?
C15 N1 C7 C6 57.8(5) . . . . ?
Cr1 N1 C7 C6 -62.7(4) . . . . ?
C5 C6 C7 N1 -129.6(4) . . . . ?
C1 C6 C7 N1 56.0(6) . . . . ?
C7 N1 C8 C9 178.9(4) . . . . ?
C15 N1 C8 C9 -60.2(5) . . . . ?
Cr1 N1 C8 C9 60.7(4) . . . . ?
N1 C8 C9 C10 133.6(4) . . . . ?
N1 C8 C9 C14 -55.1(6) . . . . ?
C14 C9 C10 C11 -1.3(7) . . . . ?
C8 C9 C10 C11 170.0(5) . . . . ?
C9 C10 C11 C12 -2.7(7) . . . . ?
C9 C10 C11 O4 179.3(5) . . . . ?
C24 O4 C11 C12 -146.0(6) . . . . ?
C24 O4 C11 C10 32.1(8) . . . . ?
C10 C11 C12 C13 2.9(7) . . . . ?
O4 C11 C12 C13 -179.0(4) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C11 C12 C13 C25 -174.8(4) . . . . ?
Cr1 O2 C14 C9 21.3(6) . . . . ?
Cr1 O2 C14 C13 -162.4(3) . . . . ?
C10 C9 C14 O2 -178.7(4) . . . . ?
C8 C9 C14 O2 10.1(6) . . . . ?
C10 C9 C14 C13 5.0(7) . . . . ?
C8 C9 C14 C13 -166.2(4) . . . . ?
C12 C13 C14 O2 178.9(4) . . . . ?
C25 C13 C14 O2 -5.5(6) . . . . ?
C12 C13 C14 C9 -4.8(6) . . . . ?
C25 C13 C14 C9 170.8(4) . . . . ?
C8 N1 C15 C16 148.8(4) . . . . ?
C7 N1 C15 C16 -94.0(5) . . . . ?
Cr1 N1 C15 C16 26.7(5) . . . . ?
C17 N2 C16 C15 -79.1(5) . . . . ?
C18 N2 C16 C15 164.3(4) . . . . ?
Cr1 N2 C16 C15 45.7(4) . . . . ?
N1 C15 C16 N2 -50.1(6) . . . . ?
C3 C2 C19 C21A 119.9(7) . . . . ?
C1 C2 C19 C21A -62.6(8) . . . . ?
C3 C2 C19 C20 -170.0(7) . . . . ?
C1 C2 C19 C20 7.5(8) . . . . ?
C3 C2 C19 C22 -44.7(8) . . . . ?
C1 C2 C19 C22 132.8(7) . . . . ?
C3 C2 C19 C22A -5.5(10) . . . . ?
C1 C2 C19 C22A 172.0(9) . . . . ?
C3 C2 C19 C20A -123.8(7) . . . . ?
C1 C2 C19 C20A 53.7(8) . . . . ?
C3 C2 C19 C21 69.3(7) . . . . ?
C1 C2 C19 C21 -113.2(6) . . . . ?
C12 C13 C25 C27 -124.6(5) . . . . ?
C14 C13 C25 C27 60.0(6) . . . . ?
C12 C13 C25 C26 115.1(5) . . . . ?
C14 C13 C25 C26 -60.4(5) . . . . ?
C12 C13 C25 C28 -4.3(6) . . . . ?
C14 C13 C25 C28 -179.8(4) . . . . ?
C32 O5 C29 C30A 37.7(9) . . . . ?
Cr1 O5 C29 C30A -177.4(8) . . . . ?
C32 O5 C29 C30 3.9(16) . . . . ?
Cr1 O5 C29 C30 148.7(16) . . . . ?
C30A C29 C30 C31 -60(3) . . . . ?
O5 C29 C30 C31 38(3) . . . . ?
C29 C30 C31 C32 -57(3) . . . . ?
O5 C29 C30A C31A -41.3(14) . . . . ?
C30 C29 C30A C31A 48.7(18) . . . . ?
C29 C30A C31A C32 30.0(16) . . . . ?
C29 O5 C32 C31A -17.6(8) . . . . ?
Cr1 O5 C32 C31A -162.1(7) . . . . ?
C29 O5 C32 C31 -40.9(15) . . . . ?
Cr1 O5 C32 C31 174.5(14) . . . . ?
C30A C31A C32 O5 -7.7(13) . . . . ?
C30A C31A C32 C31 66(5) . . . . ?
C30 C31 C32 O5 62(2) . . . . ?
C30 C31 C32 C31A -49(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.084



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_DMAP
_database_code_depnum_ccdc_archive 'CCDC 1408673'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_1_DMAP              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....  13   
RESPONSE: This problem should be viewed in context; 17169
reflections were collected and therefore, 13 low angle 
reflections are not significant contributors to the 
reported model.
;
_vrf_PLAT041_1_DMAP              
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ   
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Distance and similarity 
restraints were applied to these. The corresponding hydrogen 
atoms could not be located from examination of difference maps 
and were therefore omitted from the model, but included in the 
formula for the calculation of intensive properties.
;
_vrf_PLAT042_1_DMAP              
;
PROBLEM: Calc. and Reported MoietyFormula    Strings  Differ   
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Distance and similarity 
restraints were applied to these. The corresponding hydrogen 
atoms could not be located from examination of difference maps 
and were therefore omitted from the model, but included in the 
formula for the calculation of intensive properties.
;
_vrf_PLAT045_1_DMAP              
;
PROBLEM: Calculated and Reported Z Differ by ............0.50 Ratio   
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Z was adjusted to reflect this
stoichiometry.
;
_vrf_PLAT068_1_DMAP              
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ   
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Distance and similarity 
restraints were applied to these. The corresponding hydrogen 
atoms could not be located from examination of difference maps 
and were therefore omitted from the model, but included in the 
formula for the calculation of intensive properties.
;
_vrf_FORMU01_1_DMAP              
;
PROBLEM:  
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Distance and similarity 
restraints were applied to these. The corresponding hydrogen 
atoms could not be located from examination of difference maps 
and were therefore omitted from the model, but included in the 
formula for the calculation of intensive properties.
;
_vrf_CELLZ01_1_DMAP              
;
PROBLEM: Difference between formula and atom_site contents detected. 
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Distance and similarity 
restraints were applied to these. The corresponding hydrogen 
atoms could not be located from examination of difference maps 
and were therefore omitted from the model, but included in the 
formula for the calculation of intensive properties.
;
_vrf_PLAT002_1_DMAP              
;
PROBLEM: Number of Distance or Angle Restraints on AtSite          2  
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Distance and similarity 
restraints were applied to these. 
;
_vrf_PLAT003_1_DMAP              
;
PROBLEM: Number of Uiso or Uij Restrained Atom Sites ....          2  
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Distance and similarity 
restraints were applied to these. 
;
_vrf_PLAT860_1_DMAP              
;
PROBLEM: Note: Number of Least-Squares Restraints .......          7   
RESPONSE:  The asymmetric unit contains 1.5 disordered lattice 
solvent dichloromethane molecules. Distance and similarity 
restraints were applied to these. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H48 Cl Cr N4 O4, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C38.50 H51 Cl4 Cr N4 O4'
_chemical_formula_weight         827.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   8.751(4)
_cell_length_b                   11.960(5)
_cell_length_c                   20.098(9)
_cell_angle_alpha                95.039(7)
_cell_angle_beta                 97.965(9)
_cell_angle_gamma                92.325(3)
_cell_volume                     2072.2(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    6995
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      29.6

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_process_details   'T. Higashi, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            17169
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         26.50
_reflns_number_total             8454
_reflns_number_gt                7659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    'SHELXS-97 (Acta Cryst.2008, A64, 112-122)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains 1.5 disordered lattice solvent dichloromethane
 molecules. Distance and similarity restraints were applied to these. The
 corresponding hydrogen atoms could not be located from examination of 
 difference maps and were therefore omitted from the model, but included
 in the formula for the calculation of intensive properties.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0582P)²+3.5224P] where P=(Fo²+2Fc²)/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         8454
_refine_ls_number_parameters     498
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.083
_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 0.10330(5) 0.36568(3) 0.75922(2) 0.02303(13) Uani 1 1 d . . .
Cl1 Cl -0.00956(8) 0.34321(6) 0.85642(3) 0.03037(16) Uani 1 1 d . . .
Cl2 Cl -0.3020(4) 0.1021(7) 0.9202(3) 0.184(3) Uani 0.601(8) 1 d PU A 1
Cl3 Cl -0.0760(7) 0.1946(7) 1.0318(3) 0.106(2) Uani 0.601(8) 1 d P A 1
Cl4 Cl -0.2428(8) 0.0116(5) 0.9403(3) 0.114(3) Uani 0.399(8) 1 d P A 2
Cl5 Cl -0.1355(17) 0.2121(13) 1.0207(6) 0.147(5) Uani 0.399(8) 1 d P A 2
Cl6 Cl 0.6250(3) 0.44078(18) 0.53693(11) 0.1537(10) Uani 1 1 d D . .
O1 O 0.2015(2) 0.22324(15) 0.76640(9) 0.0272(4) Uani 1 1 d . . .
O2 O 0.0083(2) 0.50709(16) 0.75058(9) 0.0267(4) Uani 1 1 d . . .
O3 O 0.3579(3) -0.05935(19) 0.55653(10) 0.0434(6) Uani 1 1 d . . .
O4 O -0.0533(4) 0.7942(2) 0.54832(12) 0.0577(8) Uani 1 1 d . . .
N1 N 0.1807(2) 0.38347(18) 0.66467(11) 0.0236(4) Uani 1 1 d . . .
N2 N -0.0782(2) 0.27645(19) 0.69554(11) 0.0254(5) Uani 1 1 d . . .
N3 N 0.2977(3) 0.44681(19) 0.82008(11) 0.0257(5) Uani 1 1 d . . .
N4 N 0.6579(3) 0.5965(2) 0.96447(12) 0.0376(6) Uani 1 1 d . . .
C1 C 0.2402(3) 0.1511(2) 0.71770(13) 0.0250(5) Uani 1 1 d . . .
C2 C 0.2389(3) 0.0336(2) 0.72319(13) 0.0275(5) Uani 1 1 d . . .
C3 C 0.2795(3) -0.0359(2) 0.66930(14) 0.0316(6) Uani 1 1 d . . .
H3 H 0.2791 -0.1148 0.6721 0.038 Uiso 1 1 calc R . .
C4 C 0.3202(3) 0.0073(2) 0.61190(14) 0.0308(6) Uani 1 1 d . . .
C5 C 0.3263(3) 0.1212(2) 0.60731(14) 0.0294(6) Uani 1 1 d . . .
H5 H 0.3545 0.1508 0.5681 0.035 Uiso 1 1 calc R . .
C6 C 0.2908(3) 0.1930(2) 0.66065(13) 0.0273(5) Uani 1 1 d . . .
C7 C 0.3203(3) 0.3176(2) 0.66045(14) 0.0287(6) Uani 1 1 d . . .
H7A H 0.4000 0.3443 0.6991 0.034 Uiso 1 1 calc R . .
H7B H 0.3623 0.3324 0.6186 0.034 Uiso 1 1 calc R . .
C8 C 0.2272(3) 0.5040(2) 0.65913(14) 0.0285(6) Uani 1 1 d . . .
H8A H 0.2788 0.5085 0.6185 0.034 Uiso 1 1 calc R . .
H8B H 0.3032 0.5317 0.6990 0.034 Uiso 1 1 calc R . .
C9 C 0.0940(3) 0.5795(2) 0.65469(13) 0.0268(5) Uani 1 1 d . . .
C10 C 0.0762(4) 0.6521(2) 0.60379(14) 0.0323(6) Uani 1 1 d . . .
H10 H 0.1449 0.6509 0.5711 0.039 Uiso 1 1 calc R . .
C11 C -0.0409(4) 0.7253(2) 0.60115(14) 0.0355(7) Uani 1 1 d . . .
C12 C -0.1438(4) 0.7244(3) 0.64779(14) 0.0349(6) Uani 1 1 d . . .
H12 H -0.2246 0.7753 0.6452 0.042 Uiso 1 1 calc R . .
C13 C -0.1324(3) 0.6507(2) 0.69857(13) 0.0276(5) Uani 1 1 d . . .
C14 C -0.0094(3) 0.5769(2) 0.70233(12) 0.0246(5) Uani 1 1 d . . .
C15 C 0.0562(3) 0.3423(2) 0.60777(13) 0.0266(5) Uani 1 1 d . . .
H15A H 0.1035 0.3020 0.5713 0.032 Uiso 1 1 calc R . .
H15B H 0.0054 0.4077 0.5893 0.032 Uiso 1 1 calc R . .
C16 C -0.0635(3) 0.2653(2) 0.62948(13) 0.0236(5) Uani 1 1 d . . .
C17 C -0.1622(3) 0.1937(2) 0.58315(13) 0.0281(6) Uani 1 1 d . . .
H17 H -0.1482 0.1857 0.5370 0.034 Uiso 1 1 calc R . .
C18 C -0.2813(3) 0.1340(2) 0.60516(14) 0.0294(6) Uani 1 1 d . . .
H18 H -0.3504 0.0847 0.5742 0.035 Uiso 1 1 calc R . .
C19 C -0.2986(3) 0.1469(2) 0.67281(14) 0.0317(6) Uani 1 1 d . . .
H19 H -0.3809 0.1078 0.6888 0.038 Uiso 1 1 calc R . .
C20 C -0.1943(3) 0.2174(2) 0.71666(14) 0.0298(6) Uani 1 1 d . . .
H20 H -0.2046 0.2247 0.7633 0.036 Uiso 1 1 calc R . .
C21 C 0.1958(4) -0.0166(2) 0.78666(14) 0.0322(6) Uani 1 1 d . . .
C22 C 0.0271(4) 0.0062(3) 0.79356(19) 0.0468(8) Uani 1 1 d . . .
H22A H -0.0032 -0.0312 0.8316 0.056 Uiso 1 1 calc R . .
H22B H -0.0397 -0.0231 0.7519 0.056 Uiso 1 1 calc R . .
H22C H 0.0165 0.0873 0.8016 0.056 Uiso 1 1 calc R . .
C23 C 0.3025(5) 0.0369(3) 0.84958(16) 0.0531(9) Uani 1 1 d . . .
H23A H 0.2874 0.1177 0.8554 0.064 Uiso 1 1 calc R . .
H23B H 0.4104 0.0250 0.8440 0.064 Uiso 1 1 calc R . .
H23C H 0.2780 0.0020 0.8894 0.064 Uiso 1 1 calc R . .
C24 C 0.2115(4) -0.1438(3) 0.78357(17) 0.0419(7) Uani 1 1 d . . .
H24A H 0.3188 -0.1607 0.7798 0.050 Uiso 1 1 calc R . .
H24B H 0.1434 -0.1803 0.7442 0.050 Uiso 1 1 calc R . .
H24C H 0.1824 -0.1718 0.8247 0.050 Uiso 1 1 calc R . .
C25 C 0.4326(4) -0.1577(3) 0.57082(16) 0.0390(7) Uani 1 1 d . . .
H25A H 0.5207 -0.1395 0.6065 0.047 Uiso 1 1 calc R . .
H25B H 0.4694 -0.1911 0.5301 0.047 Uiso 1 1 calc R . .
H25C H 0.3601 -0.2113 0.5859 0.047 Uiso 1 1 calc R . .
C26 C -0.1035(4) 0.9022(3) 0.56174(16) 0.0386(7) Uani 1 1 d . . .
H26A H -0.2131 0.8973 0.5672 0.046 Uiso 1 1 calc R . .
H26B H -0.0897 0.9467 0.5241 0.046 Uiso 1 1 calc R . .
H26C H -0.0430 0.9383 0.6033 0.046 Uiso 1 1 calc R . .
C27 C -0.2491(3) 0.6480(3) 0.74857(15) 0.0336(6) Uani 1 1 d . . .
C28 C -0.3744(5) 0.7328(4) 0.7355(2) 0.0597(11) Uani 1 1 d . . .
H28A H -0.3262 0.8090 0.7403 0.072 Uiso 1 1 calc R . .
H28B H -0.4472 0.7275 0.7682 0.072 Uiso 1 1 calc R . .
H28C H -0.4299 0.7159 0.6896 0.072 Uiso 1 1 calc R . .
C29 C -0.1670(4) 0.6768(3) 0.82129(15) 0.0405(7) Uani 1 1 d . . .
H29A H -0.0904 0.6212 0.8322 0.049 Uiso 1 1 calc R . .
H29B H -0.2432 0.6758 0.8527 0.049 Uiso 1 1 calc R . .
H29C H -0.1151 0.7517 0.8253 0.049 Uiso 1 1 calc R . .
C30 C -0.3306(4) 0.5300(3) 0.74141(17) 0.0413(7) Uani 1 1 d . . .
H30A H -0.3743 0.5096 0.6941 0.050 Uiso 1 1 calc R . .
H30B H -0.4136 0.5302 0.7695 0.050 Uiso 1 1 calc R . .
H30C H -0.2557 0.4753 0.7560 0.050 Uiso 1 1 calc R . .
C31 C 0.2992(3) 0.5556(2) 0.84465(14) 0.0310(6) Uani 1 1 d . . .
H31 H 0.2153 0.5985 0.8284 0.037 Uiso 1 1 calc R . .
C32 C 0.4145(3) 0.6083(2) 0.89178(15) 0.0335(6) Uani 1 1 d . . .
H32 H 0.4086 0.6854 0.9066 0.040 Uiso 1 1 calc R . .
C33 C 0.5412(3) 0.5489(2) 0.91818(13) 0.0303(6) Uani 1 1 d . . .
C34 C 0.5398(3) 0.4350(3) 0.89223(14) 0.0324(6) Uani 1 1 d . . .
H34 H 0.6225 0.3900 0.9071 0.039 Uiso 1 1 calc R . .
C35 C 0.4191(3) 0.3894(2) 0.84565(14) 0.0299(6) Uani 1 1 d . . .
H35 H 0.4208 0.3121 0.8302 0.036 Uiso 1 1 calc R . .
C36 C 0.6565(4) 0.7126(3) 0.99231(17) 0.0481(8) Uani 1 1 d . . .
H36A H 0.6756 0.7627 0.9579 0.058 Uiso 1 1 calc R . .
H36B H 0.7373 0.7271 1.0314 0.058 Uiso 1 1 calc R . .
H36C H 0.5555 0.7264 1.0064 0.058 Uiso 1 1 calc R . .
C37 C 0.7951(4) 0.5353(3) 0.98377(17) 0.0472(8) Uani 1 1 d . . .
H37A H 0.7664 0.4692 1.0059 0.057 Uiso 1 1 calc R . .
H37B H 0.8703 0.5843 1.0150 0.057 Uiso 1 1 calc R . .
H37C H 0.8409 0.5111 0.9434 0.057 Uiso 1 1 calc R . .
C38 C -0.1131(7) 0.1271(5) 0.9506(3) 0.0828(15) Uani 1 1 d U . .
C39 C 0.4207(10) 0.4425(8) 0.4695(4) 0.063(2) Uani 0.50 1 d PD . .


_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 O2 1.926(2) . ?
Cr1 O1 1.946(2) . ?
Cr1 N2 2.088(2) . ?
Cr1 N3 2.100(2) . ?
Cr1 N1 2.129(2) . ?
Cr1 Cl1 2.3386(11) . ?
Cl2 C38 1.686(7) . ?
Cl3 C38 1.738(9) . ?
Cl4 C38 1.731(7) . ?
Cl5 C38 1.703(14) . ?
Cl6 C39 1.479(10) 2_666 ?
Cl6 C39 2.090(8) . ?
O1 C1 1.336(3) . ?
O2 C14 1.332(3) . ?
O3 C4 1.396(3) . ?
O3 C25 1.401(4) . ?
O4 C11 1.395(3) . ?
O4 C26 1.397(4) . ?
N1 C7 1.488(3) . ?
N1 C15 1.500(3) . ?
N1 C8 1.500(3) . ?
N2 C16 1.347(3) . ?
N2 C20 1.351(3) . ?
N3 C31 1.350(4) . ?
N3 C35 1.354(4) . ?
N4 C33 1.352(4) . ?
N4 C36 1.451(4) . ?
N4 C37 1.456(4) . ?
C1 C6 1.409(4) . ?
C1 C2 1.419(4) . ?
C2 C3 1.401(4) . ?
C2 C21 1.542(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.501(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.396(4) . ?
C9 C14 1.407(4) . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C12 C13 1.402(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.417(4) . ?
C13 C27 1.531(4) . ?
C15 C16 1.501(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.387(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C24 1.530(4) . ?
C21 C22 1.535(5) . ?
C21 C23 1.537(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.535(4) . ?
C27 C29 1.540(4) . ?
C27 C30 1.540(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 1.375(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.414(4) . ?
C34 C35 1.370(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 Cl6 1.479(10) 2_666 ?

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
O2 Cr1 O1 178.84(8) . . ?
O2 Cr1 N2 92.86(9) . . ?
O1 Cr1 N2 87.15(9) . . ?
O2 Cr1 N3 90.78(9) . . ?
O1 Cr1 N3 89.16(9) . . ?
N2 Cr1 N3 175.52(9) . . ?
O2 Cr1 N1 87.62(8) . . ?
O1 Cr1 N1 91.23(8) . . ?
N2 Cr1 N1 80.69(9) . . ?
N3 Cr1 N1 96.86(9) . . ?
O2 Cr1 Cl1 90.09(6) . . ?
O1 Cr1 Cl1 91.07(6) . . ?
N2 Cr1 Cl1 93.49(7) . . ?
N3 Cr1 Cl1 89.12(7) . . ?
N1 Cr1 Cl1 173.62(6) . . ?
C39 Cl6 C39 69.5(5) 2_666 . ?
C1 O1 Cr1 129.32(17) . . ?
C14 O2 Cr1 134.26(17) . . ?
C4 O3 C25 116.2(2) . . ?
C11 O4 C26 117.0(2) . . ?
C7 N1 C15 109.9(2) . . ?
C7 N1 C8 107.2(2) . . ?
C15 N1 C8 109.9(2) . . ?
C7 N1 Cr1 109.01(16) . . ?
C15 N1 Cr1 110.38(15) . . ?
C8 N1 Cr1 110.37(16) . . ?
C16 N2 C20 118.7(2) . . ?
C16 N2 Cr1 115.81(17) . . ?
C20 N2 Cr1 124.77(18) . . ?
C31 N3 C35 115.4(2) . . ?
C31 N3 Cr1 121.90(19) . . ?
C35 N3 Cr1 121.92(18) . . ?
C33 N4 C36 121.4(3) . . ?
C33 N4 C37 120.6(3) . . ?
C36 N4 C37 117.8(3) . . ?
O1 C1 C6 119.2(2) . . ?
O1 C1 C2 121.8(2) . . ?
C6 C1 C2 118.9(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C21 120.7(2) . . ?
C1 C2 C21 121.3(2) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 O3 116.1(3) . . ?
C3 C4 O3 123.5(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 C7 119.4(2) . . ?
C1 C6 C7 118.9(2) . . ?
N1 C7 C6 114.0(2) . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 113.5(2) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 121.2(3) . . ?
C10 C9 C8 119.3(2) . . ?
C14 C9 C8 119.6(2) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 O4 116.7(3) . . ?
C12 C11 O4 123.4(3) . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 118.1(2) . . ?
C12 C13 C27 121.7(3) . . ?
C14 C13 C27 120.2(2) . . ?
O2 C14 C9 120.7(2) . . ?
O2 C14 C13 120.3(2) . . ?
C9 C14 C13 118.9(2) . . ?
N1 C15 C16 112.5(2) . . ?
N1 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N2 C16 C17 121.8(2) . . ?
N2 C16 C15 116.3(2) . . ?
C17 C16 C15 121.7(2) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
N2 C20 C19 122.2(3) . . ?
N2 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C24 C21 C22 107.7(3) . . ?
C24 C21 C23 107.6(3) . . ?
C22 C21 C23 109.8(3) . . ?
C24 C21 C2 112.5(2) . . ?
C22 C21 C2 109.4(2) . . ?
C23 C21 C2 109.9(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C27 C28 112.2(2) . . ?
C13 C27 C29 110.3(2) . . ?
C28 C27 C29 107.5(3) . . ?
C13 C27 C30 109.1(2) . . ?
C28 C27 C30 107.5(3) . . ?
C29 C27 C30 110.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 124.1(3) . . ?
N3 C31 H31 117.9 . . ?
C32 C31 H31 117.9 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
N4 C33 C32 123.0(3) . . ?
N4 C33 C34 121.7(3) . . ?
C32 C33 C34 115.3(2) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N3 C35 C34 124.6(3) . . ?
N3 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl2 C38 Cl5 97.6(6) . . ?
Cl5 C38 Cl4 110.5(6) . . ?
Cl2 C38 Cl3 114.8(4) . . ?
Cl4 C38 Cl3 115.3(4) . . ?
Cl6 C39 Cl6 110.5(5) 2_666 . ?

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
N2 Cr1 O1 C1 57.4(2) . . . . ?
N3 Cr1 O1 C1 -120.1(2) . . . . ?
N1 Cr1 O1 C1 -23.2(2) . . . . ?
Cl1 Cr1 O1 C1 150.8(2) . . . . ?
N2 Cr1 O2 C14 -75.4(2) . . . . ?
N3 Cr1 O2 C14 102.0(2) . . . . ?
N1 Cr1 O2 C14 5.1(2) . . . . ?
Cl1 Cr1 O2 C14 -168.9(2) . . . . ?
O2 Cr1 N1 C7 155.46(17) . . . . ?
O1 Cr1 N1 C7 -24.35(17) . . . . ?
N2 Cr1 N1 C7 -111.26(17) . . . . ?
N3 Cr1 N1 C7 64.95(17) . . . . ?
O2 Cr1 N1 C15 -83.78(17) . . . . ?
O1 Cr1 N1 C15 96.41(17) . . . . ?
N2 Cr1 N1 C15 9.51(17) . . . . ?
N3 Cr1 N1 C15 -174.28(17) . . . . ?
O2 Cr1 N1 C8 37.93(17) . . . . ?
O1 Cr1 N1 C8 -141.88(17) . . . . ?
N2 Cr1 N1 C8 131.22(18) . . . . ?
N3 Cr1 N1 C8 -52.57(17) . . . . ?
O2 Cr1 N2 C16 90.35(19) . . . . ?
O1 Cr1 N2 C16 -88.49(19) . . . . ?
N1 Cr1 N2 C16 3.23(19) . . . . ?
Cl1 Cr1 N2 C16 -179.39(18) . . . . ?
O2 Cr1 N2 C20 -99.5(2) . . . . ?
O1 Cr1 N2 C20 81.7(2) . . . . ?
N1 Cr1 N2 C20 173.4(2) . . . . ?
Cl1 Cr1 N2 C20 -9.2(2) . . . . ?
O2 Cr1 N3 C31 10.4(2) . . . . ?
O1 Cr1 N3 C31 -170.7(2) . . . . ?
N1 Cr1 N3 C31 98.1(2) . . . . ?
Cl1 Cr1 N3 C31 -79.7(2) . . . . ?
O2 Cr1 N3 C35 179.9(2) . . . . ?
O1 Cr1 N3 C35 -1.3(2) . . . . ?
N1 Cr1 N3 C35 -92.4(2) . . . . ?
Cl1 Cr1 N3 C35 89.8(2) . . . . ?
Cr1 O1 C1 C6 34.6(3) . . . . ?
Cr1 O1 C1 C2 -148.4(2) . . . . ?
O1 C1 C2 C3 179.2(2) . . . . ?
C6 C1 C2 C3 -3.8(4) . . . . ?
O1 C1 C2 C21 -1.3(4) . . . . ?
C6 C1 C2 C21 175.7(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C21 C2 C3 C4 -179.3(3) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C2 C3 C4 O3 -178.5(3) . . . . ?
C25 O3 C4 C5 146.4(3) . . . . ?
C25 O3 C4 C3 -33.2(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
O3 C4 C5 C6 -179.8(2) . . . . ?
C4 C5 C6 C1 -3.7(4) . . . . ?
C4 C5 C6 C7 170.8(2) . . . . ?
O1 C1 C6 C5 -177.3(2) . . . . ?
C2 C1 C6 C5 5.7(4) . . . . ?
O1 C1 C6 C7 8.2(4) . . . . ?
C2 C1 C6 C7 -168.9(2) . . . . ?
C15 N1 C7 C6 -56.8(3) . . . . ?
C8 N1 C7 C6 -176.2(2) . . . . ?
Cr1 N1 C7 C6 64.3(2) . . . . ?
C5 C6 C7 N1 122.7(3) . . . . ?
C1 C6 C7 N1 -62.7(3) . . . . ?
C7 N1 C8 C9 173.5(2) . . . . ?
C15 N1 C8 C9 54.1(3) . . . . ?
Cr1 N1 C8 C9 -67.9(2) . . . . ?
N1 C8 C9 C10 -130.3(3) . . . . ?
N1 C8 C9 C14 50.6(3) . . . . ?
C14 C9 C10 C11 2.2(4) . . . . ?
C8 C9 C10 C11 -176.9(3) . . . . ?
C9 C10 C11 C12 -2.0(5) . . . . ?
C9 C10 C11 O4 -179.0(3) . . . . ?
C26 O4 C11 C10 -146.0(3) . . . . ?
C26 O4 C11 C12 37.1(5) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
O4 C11 C12 C13 177.1(3) . . . . ?
C11 C12 C13 C14 1.2(4) . . . . ?
C11 C12 C13 C27 -178.2(3) . . . . ?
Cr1 O2 C14 C9 -25.2(4) . . . . ?
Cr1 O2 C14 C13 155.3(2) . . . . ?
C10 C9 C14 O2 179.8(2) . . . . ?
C8 C9 C14 O2 -1.1(4) . . . . ?
C10 C9 C14 C13 -0.7(4) . . . . ?
C8 C9 C14 C13 178.4(2) . . . . ?
C12 C13 C14 O2 178.6(3) . . . . ?
C27 C13 C14 O2 -2.0(4) . . . . ?
C12 C13 C14 C9 -1.0(4) . . . . ?
C27 C13 C14 C9 178.5(2) . . . . ?
C7 N1 C15 C16 100.4(2) . . . . ?
C8 N1 C15 C16 -141.8(2) . . . . ?
Cr1 N1 C15 C16 -19.8(3) . . . . ?
C20 N2 C16 C17 -1.2(4) . . . . ?
Cr1 N2 C16 C17 169.6(2) . . . . ?
C20 N2 C16 C15 173.4(2) . . . . ?
Cr1 N2 C16 C15 -15.8(3) . . . . ?
N1 C15 C16 N2 23.9(3) . . . . ?
N1 C15 C16 C17 -161.5(2) . . . . ?
N2 C16 C17 C18 1.5(4) . . . . ?
C15 C16 C17 C18 -172.8(3) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C16 N2 C20 C19 -0.4(4) . . . . ?
Cr1 N2 C20 C19 -170.3(2) . . . . ?
C18 C19 C20 N2 1.7(4) . . . . ?
C3 C2 C21 C24 2.9(4) . . . . ?
C1 C2 C21 C24 -176.5(3) . . . . ?
C3 C2 C21 C22 -116.7(3) . . . . ?
C1 C2 C21 C22 63.9(3) . . . . ?
C3 C2 C21 C23 122.8(3) . . . . ?
C1 C2 C21 C23 -56.6(4) . . . . ?
C12 C13 C27 C28 0.3(4) . . . . ?
C14 C13 C27 C28 -179.2(3) . . . . ?
C12 C13 C27 C29 -119.6(3) . . . . ?
C14 C13 C27 C29 61.0(3) . . . . ?
C12 C13 C27 C30 119.4(3) . . . . ?
C14 C13 C27 C30 -60.1(3) . . . . ?
C35 N3 C31 C32 0.8(4) . . . . ?
Cr1 N3 C31 C32 170.8(2) . . . . ?
N3 C31 C32 C33 -0.5(4) . . . . ?
C36 N4 C33 C32 2.6(4) . . . . ?
C37 N4 C33 C32 -172.3(3) . . . . ?
C36 N4 C33 C34 -178.2(3) . . . . ?
C37 N4 C33 C34 6.9(4) . . . . ?
C31 C32 C33 N4 179.9(3) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
N4 C33 C34 C35 179.6(3) . . . . ?
C32 C33 C34 C35 -1.2(4) . . . . ?
C31 N3 C35 C34 -1.3(4) . . . . ?
Cr1 N3 C35 C34 -171.4(2) . . . . ?
C33 C34 C35 N3 1.6(4) . . . . ?
C39 Cl6 C39 Cl6 0.003(1) 2_666 . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.071



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1_THF
_database_code_depnum_ccdc_archive 'CCDC 1408674'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT243_1_THF               
;
PROBLEM: High  'Solvent' Ueq as Compared to Neighbors of  C75
RESPONSE:  Similarity restraints were applied to the two 
lattice solvent THF molecules. Please see 
iucr_refine_instructions_details for more information.
;
_vrf_PLAT244_1_THF               
;
PROBLEM: Low   'Solvent' Ueq as Compared to Neighbors of
RESPONSE:  Similarity restraints were applied to the two 
lattice solvent THF molecules. Please see 
iucr_refine_instructions_details for more information.
;
_vrf_PLAT003_1_THF               
;
PROBLEM: Number of Uiso or Uij Restrained Atom Sites .... 10
RESPONSE:  Similarity restraints were applied to the two 
lattice solvent THF molecules. Please see 
iucr_refine_instructions_details for more information.
;
_vrf_PLAT860_1_THF               
;
PROBLEM: Note: Number of Least-Squares Restraints .......61 
RESPONSE:  Similarity restraints were applied to the two 
lattice solvent THF molecules. Please see 
iucr_refine_instructions_details for more information.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H46 Cl Cr N2 O5, C4 H8 O'
_chemical_formula_sum            'C38 H54 Cl Cr N2 O6'
_chemical_formula_weight         722.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29

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

_cell_length_a                   17.119(3)
_cell_length_b                   11.4910(18)
_cell_length_c                   37.818(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7439(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    24839
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      29.8

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3080
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_process_details   '(T. Higashi, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            63954
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         26.50
_reflns_number_total             14421
_reflns_number_gt                13750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    'SIR2004-Burla et al. (2005)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 Similarity restraints were applied to the two lattice solvent THF 
 molecules. Please see iucr_refine_instructions_details for more
 information.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+3.8330P] where P=(Fo²+2Fc²)/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   0.202(13)
_refine_ls_number_reflns         14421
_refine_ls_number_parameters     881
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.38006(2) 0.46817(4) 0.480921(12) 0.02213(10) Uani 1 1 d . . .
Cr2 Cr 0.35972(2) 0.55973(4) 0.713967(12) 0.02412(10) Uani 1 1 d . . .
Cl1 Cl 0.51053(4) 0.47572(6) 0.46206(2) 0.03205(16) Uani 1 1 d . . .
Cl2 Cl 0.48882(4) 0.53930(7) 0.73407(2) 0.03430(17) Uani 1 1 d . . .
O1 O 0.36499(11) 0.31655(17) 0.45919(6) 0.0257(4) Uani 1 1 d . . .
O2 O 0.39283(11) 0.61578(17) 0.50353(6) 0.0277(4) Uani 1 1 d . . .
O3 O 0.10024(13) 0.2127(2) 0.38189(6) 0.0395(6) Uani 1 1 d . . .
O4 O 0.24961(13) 0.8516(2) 0.61307(6) 0.0376(5) Uani 1 1 d . . .
O5 O 0.41285(12) 0.37979(18) 0.52636(6) 0.0297(4) Uani 1 1 d . . .
O6 O 0.34675(12) 0.70810(18) 0.73773(6) 0.0285(4) Uani 1 1 d . . .
O7 O 0.36802(12) 0.41408(18) 0.68922(6) 0.0286(4) Uani 1 1 d . . .
O8 O 0.07929(13) 0.8057(2) 0.81402(7) 0.0440(6) Uani 1 1 d . . .
O9 O 0.21061(16) 0.2226(2) 0.57600(7) 0.0483(7) Uani 1 1 d . . .
O10 O 0.39901(12) 0.65018(19) 0.66997(6) 0.0308(5) Uani 1 1 d . . .
O11 O 0.1504(2) 0.8248(4) 0.49021(12) 0.0933(13) Uani 1 1 d U . .
O12 O 0.3756(2) 0.0084(4) 0.19557(11) 0.0915(13) Uani 1 1 d U . .
N1 N 0.26266(13) 0.47728(19) 0.49653(6) 0.0225(5) Uani 1 1 d . . .
N2 N 0.33460(14) 0.5452(2) 0.43607(7) 0.0256(5) Uani 1 1 d . . .
N3 N 0.24293(14) 0.5615(2) 0.69674(7) 0.0253(5) Uani 1 1 d . . .
N4 N 0.30978(14) 0.4766(2) 0.75640(7) 0.0273(5) Uani 1 1 d . . .
C1 C 0.30101(16) 0.2866(2) 0.44070(7) 0.0233(5) Uani 1 1 d . . .
C2 C 0.30548(17) 0.2241(2) 0.40819(8) 0.0255(6) Uani 1 1 d . . .
C3 C 0.23559(17) 0.2034(3) 0.39062(8) 0.0289(6) Uani 1 1 d . . .
H3 H 0.2374 0.1629 0.3687 0.035 Uiso 1 1 calc R . .
C4 C 0.16381(17) 0.2383(3) 0.40320(8) 0.0295(6) Uani 1 1 d . . .
C5 C 0.15874(16) 0.2933(2) 0.43584(8) 0.0271(6) Uani 1 1 d . . .
H5 H 0.1095 0.3153 0.4453 0.033 Uiso 1 1 calc R . .
C6 C 0.22748(16) 0.3154(2) 0.45442(8) 0.0254(6) Uani 1 1 d . . .
C7 C 0.22390(16) 0.3616(3) 0.49160(8) 0.0281(6) Uani 1 1 d . . .
H7A H 0.1684 0.3685 0.4987 0.034 Uiso 1 1 calc R . .
H7B H 0.2489 0.3045 0.5076 0.034 Uiso 1 1 calc R . .
C8 C 0.25506(17) 0.5083(3) 0.53461(8) 0.0279(6) Uani 1 1 d . . .
H8A H 0.2817 0.4477 0.5488 0.033 Uiso 1 1 calc R . .
H8B H 0.1990 0.5063 0.5410 0.033 Uiso 1 1 calc R . .
C9 C 0.28778(16) 0.6260(2) 0.54520(8) 0.0254(6) Uani 1 1 d . . .
C10 C 0.24966(17) 0.6856(3) 0.57225(8) 0.0287(6) Uani 1 1 d . . .
H10 H 0.2023 0.6558 0.5817 0.034 Uiso 1 1 calc R . .
C11 C 0.28064(17) 0.7879(3) 0.58527(8) 0.0280(6) Uani 1 1 d . . .
C12 C 0.34909(17) 0.8324(3) 0.57070(8) 0.0289(6) Uani 1 1 d . . .
H12 H 0.3699 0.9028 0.5799 0.035 Uiso 1 1 calc R . .
C13 C 0.38824(16) 0.7774(2) 0.54300(8) 0.0242(6) Uani 1 1 d . . .
C14 C 0.35617(16) 0.6705(2) 0.52993(8) 0.0236(6) Uani 1 1 d . . .
C15 C 0.22259(17) 0.5658(3) 0.47415(8) 0.0284(6) Uani 1 1 d . . .
H15A H 0.1666 0.5456 0.4720 0.034 Uiso 1 1 calc R . .
H15B H 0.2264 0.6430 0.4856 0.034 Uiso 1 1 calc R . .
C16 C 0.25820(17) 0.5717(3) 0.43830(9) 0.0285(6) Uani 1 1 d . . .
C17 C 0.2166(2) 0.6089(3) 0.40888(10) 0.0405(8) Uani 1 1 d . . .
H17 H 0.1623 0.6254 0.4106 0.049 Uiso 1 1 calc R . .
C18 C 0.2556(2) 0.6212(3) 0.37704(10) 0.0456(9) Uani 1 1 d . . .
H18 H 0.2284 0.6467 0.3566 0.055 Uiso 1 1 calc R . .
C19 C 0.3339(2) 0.5964(3) 0.37528(10) 0.0427(8) Uani 1 1 d . . .
H19 H 0.3617 0.6070 0.3538 0.051 Uiso 1 1 calc R . .
C20 C 0.3718(2) 0.5556(3) 0.40517(9) 0.0335(7) Uani 1 1 d . . .
H20 H 0.4254 0.5347 0.4037 0.040 Uiso 1 1 calc R . .
C21 C 0.38346(17) 0.1737(3) 0.39469(8) 0.0286(6) Uani 1 1 d . . .
C22 C 0.4141(2) 0.0880(3) 0.42268(10) 0.0409(8) Uani 1 1 d . . .
H22A H 0.4648 0.0570 0.4151 0.049 Uiso 1 1 calc R . .
H22B H 0.3769 0.0239 0.4255 0.049 Uiso 1 1 calc R . .
H22C H 0.4202 0.1285 0.4453 0.049 Uiso 1 1 calc R . .
C23 C 0.3740(2) 0.1062(3) 0.36022(10) 0.0409(8) Uani 1 1 d . . .
H23A H 0.3552 0.1588 0.3417 0.049 Uiso 1 1 calc R . .
H23B H 0.3362 0.0431 0.3636 0.049 Uiso 1 1 calc R . .
H23C H 0.4245 0.0734 0.3532 0.049 Uiso 1 1 calc R . .
C24 C 0.44366(18) 0.2696(3) 0.38886(10) 0.0371(7) Uani 1 1 d . . .
H24A H 0.4235 0.3257 0.3716 0.044 Uiso 1 1 calc R . .
H24B H 0.4922 0.2353 0.3799 0.044 Uiso 1 1 calc R . .
H24C H 0.4540 0.3093 0.4113 0.044 Uiso 1 1 calc R . .
C25 C 0.02610(19) 0.2381(5) 0.39571(12) 0.0594(12) Uani 1 1 d . . .
H25A H 0.0226 0.3215 0.4009 0.071 Uiso 1 1 calc R . .
H25B H 0.0180 0.1936 0.4175 0.071 Uiso 1 1 calc R . .
H25C H -0.0140 0.2168 0.3784 0.071 Uiso 1 1 calc R . .
C26 C 0.16816(18) 0.8404(3) 0.61852(10) 0.0383(7) Uani 1 1 d . . .
H26A H 0.1559 0.7599 0.6250 0.046 Uiso 1 1 calc R . .
H26B H 0.1404 0.8609 0.5967 0.046 Uiso 1 1 calc R . .
H26C H 0.1518 0.8927 0.6376 0.046 Uiso 1 1 calc R . .
C27 C 0.46134(17) 0.8306(3) 0.52647(8) 0.0292(6) Uani 1 1 d . . .
C28 C 0.53113(18) 0.7473(3) 0.52859(11) 0.0379(8) Uani 1 1 d . . .
H28A H 0.5183 0.6745 0.5164 0.046 Uiso 1 1 calc R . .
H28B H 0.5431 0.7308 0.5534 0.046 Uiso 1 1 calc R . .
H28C H 0.5767 0.7833 0.5173 0.046 Uiso 1 1 calc R . .
C29 C 0.4447(2) 0.8598(3) 0.48731(10) 0.0467(9) Uani 1 1 d . . .
H29A H 0.4018 0.9161 0.4859 0.056 Uiso 1 1 calc R . .
H29B H 0.4301 0.7886 0.4747 0.056 Uiso 1 1 calc R . .
H29C H 0.4917 0.8932 0.4765 0.056 Uiso 1 1 calc R . .
C30 C 0.4856(2) 0.9435(3) 0.54483(11) 0.0417(8) Uani 1 1 d . . .
H30A H 0.4975 0.9274 0.5697 0.050 Uiso 1 1 calc R . .
H30B H 0.4429 1.0000 0.5434 0.050 Uiso 1 1 calc R . .
H30C H 0.5321 0.9753 0.5332 0.050 Uiso 1 1 calc R . .
C31 C 0.4477(2) 0.2648(3) 0.52316(11) 0.0453(9) Uani 1 1 d . . .
H31A H 0.4703 0.2542 0.4993 0.054 Uiso 1 1 calc R . .
H31B H 0.4077 0.2038 0.5270 0.054 Uiso 1 1 calc R . .
C32 C 0.5102(3) 0.2568(4) 0.55066(12) 0.0557(11) Uani 1 1 d . . .
H32A H 0.5578 0.2199 0.5409 0.067 Uiso 1 1 calc R . .
H32B H 0.4920 0.2114 0.5713 0.067 Uiso 1 1 calc R . .
C33 C 0.5257(2) 0.3817(4) 0.56072(12) 0.0528(10) Uani 1 1 d . . .
H33A H 0.5451 0.3877 0.5853 0.063 Uiso 1 1 calc R . .
H33B H 0.5640 0.4181 0.5445 0.063 Uiso 1 1 calc R . .
C34 C 0.4478(2) 0.4360(3) 0.55705(10) 0.0467(9) Uani 1 1 d . . .
H34A H 0.4158 0.4223 0.5785 0.056 Uiso 1 1 calc R . .
H34B H 0.4526 0.5209 0.5532 0.056 Uiso 1 1 calc R . .
C35 C 0.28204(17) 0.7390(3) 0.75581(8) 0.0266(6) Uani 1 1 d . . .
C36 C 0.28624(18) 0.7964(3) 0.78895(8) 0.0294(6) Uani 1 1 d . . .
C37 C 0.21587(18) 0.8172(3) 0.80679(8) 0.0311(6) Uani 1 1 d . . .
H37 H 0.2172 0.8551 0.8291 0.037 Uiso 1 1 calc R . .
C38 C 0.14373(18) 0.7839(3) 0.79274(9) 0.0321(7) Uani 1 1 d . . .
C39 C 0.13945(18) 0.7351(3) 0.75951(9) 0.0315(7) Uani 1 1 d . . .
H39 H 0.0904 0.7154 0.7494 0.038 Uiso 1 1 calc R . .
C40 C 0.20893(17) 0.7154(3) 0.74105(8) 0.0282(6) Uani 1 1 d . . .
C41 C 0.20706(18) 0.6778(3) 0.70336(8) 0.0318(7) Uani 1 1 d . . .
H41A H 0.2348 0.7365 0.6889 0.038 Uiso 1 1 calc R . .
H41B H 0.1520 0.6759 0.6953 0.038 Uiso 1 1 calc R . .
C42 C 0.23731(18) 0.5395(3) 0.65792(8) 0.0293(6) Uani 1 1 d . . .
H42A H 0.2678 0.6000 0.6454 0.035 Uiso 1 1 calc R . .
H42B H 0.1820 0.5480 0.6507 0.035 Uiso 1 1 calc R . .
C43 C 0.26591(17) 0.4220(3) 0.64614(8) 0.0274(6) Uani 1 1 d . . .
C44 C 0.22767(18) 0.3695(3) 0.61777(8) 0.0299(6) Uani 1 1 d . . .
H44 H 0.1839 0.4071 0.6073 0.036 Uiso 1 1 calc R . .
C45 C 0.25235(19) 0.2643(3) 0.60471(8) 0.0320(6) Uani 1 1 d . . .
C46 C 0.31516(18) 0.2088(3) 0.62002(8) 0.0314(6) Uani 1 1 d . . .
H46 H 0.3319 0.1362 0.6107 0.038 Uiso 1 1 calc R . .
C47 C 0.35522(16) 0.2563(3) 0.64904(8) 0.0258(6) Uani 1 1 d . . .
C48 C 0.33046(16) 0.3657(3) 0.66219(8) 0.0261(6) Uani 1 1 d . . .
C49 C 0.19949(16) 0.4706(3) 0.71667(9) 0.0302(6) Uani 1 1 d . . .
H49A H 0.2020 0.3961 0.7035 0.036 Uiso 1 1 calc R . .
H49B H 0.1439 0.4935 0.7186 0.036 Uiso 1 1 calc R . .
C50 C 0.23279(17) 0.4538(3) 0.75299(8) 0.0279(6) Uani 1 1 d . . .
C51 C 0.18878(19) 0.4109(3) 0.78115(9) 0.0356(7) Uani 1 1 d . . .
H51 H 0.1342 0.3982 0.7787 0.043 Uiso 1 1 calc R . .
C52 C 0.2261(2) 0.3873(3) 0.81274(10) 0.0421(8) Uani 1 1 d . . .
H52 H 0.1974 0.3576 0.8323 0.051 Uiso 1 1 calc R . .
C53 C 0.3059(2) 0.4073(3) 0.81578(9) 0.0409(8) Uani 1 1 d . . .
H53 H 0.3327 0.3888 0.8370 0.049 Uiso 1 1 calc R . .
C54 C 0.34528(19) 0.4542(3) 0.78760(9) 0.0348(7) Uani 1 1 d . . .
H54 H 0.3993 0.4716 0.7901 0.042 Uiso 1 1 calc R . .
C55 C 0.36390(18) 0.8414(3) 0.80331(9) 0.0338(7) Uani 1 1 d . . .
C56 C 0.4219(2) 0.7418(3) 0.80907(10) 0.0418(8) Uani 1 1 d . . .
H56A H 0.4716 0.7734 0.8175 0.050 Uiso 1 1 calc R . .
H56B H 0.4303 0.7007 0.7867 0.050 Uiso 1 1 calc R . .
H56C H 0.4008 0.6876 0.8267 0.050 Uiso 1 1 calc R . .
C57 C 0.3988(2) 0.9284(3) 0.77682(10) 0.0446(8) Uani 1 1 d . . .
H57A H 0.3639 0.9957 0.7746 0.053 Uiso 1 1 calc R . .
H57B H 0.4047 0.8907 0.7537 0.053 Uiso 1 1 calc R . .
H57C H 0.4500 0.9544 0.7853 0.053 Uiso 1 1 calc R . .
C58 C 0.3544(2) 0.9051(4) 0.83898(10) 0.0464(9) Uani 1 1 d . . .
H58A H 0.3203 0.9727 0.8359 0.056 Uiso 1 1 calc R . .
H58B H 0.4057 0.9309 0.8474 0.056 Uiso 1 1 calc R . .
H58C H 0.3313 0.8520 0.8564 0.056 Uiso 1 1 calc R . .
C59 C 0.0057(2) 0.7713(4) 0.80043(11) 0.0499(10) Uani 1 1 d . . .
H59A H 0.0046 0.6865 0.7976 0.060 Uiso 1 1 calc R . .
H59B H -0.0029 0.8084 0.7774 0.060 Uiso 1 1 calc R . .
H59C H -0.0356 0.7952 0.8169 0.060 Uiso 1 1 calc R . .
C60 C 0.2273(3) 0.1105(3) 0.56407(13) 0.0636(13) Uani 1 1 d . . .
H60A H 0.2255 0.0562 0.5840 0.076 Uiso 1 1 calc R . .
H60B H 0.2796 0.1092 0.5535 0.076 Uiso 1 1 calc R . .
H60C H 0.1886 0.0874 0.5463 0.076 Uiso 1 1 calc R . .
C61 C 0.42376(18) 0.1930(3) 0.66621(8) 0.0306(6) Uani 1 1 d . . .
C62 C 0.49826(18) 0.2677(3) 0.66477(11) 0.0402(8) Uani 1 1 d . . .
H62A H 0.4900 0.3396 0.6782 0.048 Uiso 1 1 calc R . .
H62B H 0.5103 0.2870 0.6401 0.048 Uiso 1 1 calc R . .
H62C H 0.5419 0.2242 0.6751 0.048 Uiso 1 1 calc R . .
C63 C 0.4054(2) 0.1650(3) 0.70511(9) 0.0410(8) Uani 1 1 d . . .
H63A H 0.3928 0.2372 0.7177 0.049 Uiso 1 1 calc R . .
H63B H 0.4510 0.1283 0.7161 0.049 Uiso 1 1 calc R . .
H63C H 0.3608 0.1118 0.7063 0.049 Uiso 1 1 calc R . .
C64 C 0.4427(2) 0.0775(3) 0.64754(10) 0.0431(8) Uani 1 1 d . . .
H64A H 0.4833 0.0362 0.6608 0.052 Uiso 1 1 calc R . .
H64B H 0.4614 0.0935 0.6235 0.052 Uiso 1 1 calc R . .
H64C H 0.3955 0.0294 0.6464 0.052 Uiso 1 1 calc R . .
C65 C 0.4333(3) 0.7662(3) 0.67440(12) 0.0526(10) Uani 1 1 d . . .
H65A H 0.4555 0.7748 0.6984 0.063 Uiso 1 1 calc R . .
H65B H 0.3932 0.8271 0.6709 0.063 Uiso 1 1 calc R . .
C66 C 0.4962(3) 0.7770(4) 0.64715(13) 0.0571(11) Uani 1 1 d . . .
H66A H 0.4780 0.8231 0.6266 0.069 Uiso 1 1 calc R . .
H66B H 0.5433 0.8145 0.6572 0.069 Uiso 1 1 calc R . .
C67 C 0.5130(3) 0.6548(4) 0.63663(14) 0.0619(12) Uani 1 1 d . . .
H67A H 0.5314 0.6511 0.6118 0.074 Uiso 1 1 calc R . .
H67B H 0.5532 0.6201 0.6522 0.074 Uiso 1 1 calc R . .
C68 C 0.4383(2) 0.5944(3) 0.64062(10) 0.0487(10) Uani 1 1 d . . .
H68A H 0.4068 0.6014 0.6188 0.058 Uiso 1 1 calc R . .
H68B H 0.4469 0.5108 0.6457 0.058 Uiso 1 1 calc R . .
C69 C 0.2162(4) 0.8972(5) 0.49152(18) 0.095(2) Uani 1 1 d U . .
H69A H 0.2632 0.8534 0.4841 0.115 Uiso 1 1 calc R . .
H69B H 0.2243 0.9255 0.5160 0.115 Uiso 1 1 calc R . .
C70 C 0.2038(4) 0.9921(5) 0.46856(17) 0.0896(18) Uani 1 1 d U . .
H70A H 0.2534 1.0180 0.4576 0.108 Uiso 1 1 calc R . .
H70B H 0.1797 1.0584 0.4812 0.108 Uiso 1 1 calc R . .
C71 C 0.1488(4) 0.9429(6) 0.44109(16) 0.0872(17) Uani 1 1 d U . .
H71A H 0.1145 1.0040 0.4311 0.105 Uiso 1 1 calc R . .
H71B H 0.1777 0.9044 0.4216 0.105 Uiso 1 1 calc R . .
C72 C 0.1047(3) 0.8594(4) 0.46175(17) 0.0773(15) Uani 1 1 d U . .
H72A H 0.0557 0.8954 0.4704 0.093 Uiso 1 1 calc R . .
H72B H 0.0910 0.7912 0.4470 0.093 Uiso 1 1 calc R . .
C73 C 0.4191(3) 0.0331(4) 0.22600(13) 0.0630(12) Uani 1 1 d U . .
H73A H 0.4729 0.0565 0.2196 0.076 Uiso 1 1 calc R . .
H73B H 0.4219 -0.0363 0.2415 0.076 Uiso 1 1 calc R . .
C74 C 0.3784(3) 0.1299(7) 0.2445(2) 0.115(3) Uani 1 1 d U . .
H74A H 0.3797 0.1191 0.2704 0.138 Uiso 1 1 calc R . .
H74B H 0.4021 0.2060 0.2385 0.138 Uiso 1 1 calc R . .
C75 C 0.2996(4) 0.1215(8) 0.2310(3) 0.185(5) Uani 1 1 d U . .
H75A H 0.2645 0.0895 0.2494 0.222 Uiso 1 1 calc R . .
H75B H 0.2803 0.1996 0.2242 0.222 Uiso 1 1 calc R . .
C76 C 0.3004(4) 0.0484(8) 0.2016(2) 0.119(3) Uani 1 1 d U . .
H76A H 0.2651 -0.0184 0.2057 0.143 Uiso 1 1 calc R . .
H76B H 0.2815 0.0913 0.1806 0.143 Uiso 1 1 calc R . .


_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 O2 1.912(2) . ?
Cr1 O1 1.943(2) . ?
Cr1 N2 2.065(3) . ?
Cr1 O5 2.074(2) . ?
Cr1 N1 2.097(2) . ?
Cr1 Cl1 2.3463(9) . ?
Cr2 O7 1.923(2) . ?
Cr2 O6 1.940(2) . ?
Cr2 N4 2.054(3) . ?
Cr2 O10 2.074(2) . ?
Cr2 N3 2.103(2) . ?
Cr2 Cl2 2.3490(9) . ?
O1 C1 1.344(3) . ?
O2 C14 1.336(3) . ?
O3 C4 1.386(4) . ?
O3 C25 1.403(4) . ?
O4 C11 1.387(4) . ?
O4 C26 1.415(4) . ?
O5 C31 1.455(4) . ?
O5 C34 1.457(4) . ?
O6 C35 1.349(3) . ?
O7 C48 1.329(4) . ?
O8 C38 1.388(4) . ?
O8 C59 1.417(4) . ?
O9 C45 1.385(4) . ?
O9 C60 1.394(5) . ?
O10 C68 1.448(4) . ?
O10 C65 1.466(4) . ?
O11 C72 1.389(6) . ?
O11 C69 1.401(7) . ?
O12 C76 1.385(7) . ?
O12 C73 1.400(6) . ?
N1 C8 1.489(4) . ?
N1 C15 1.491(4) . ?
N1 C7 1.497(3) . ?
N2 C20 1.337(4) . ?
N2 C16 1.346(4) . ?
N3 C49 1.487(4) . ?
N3 C41 1.492(4) . ?
N3 C42 1.493(4) . ?
N4 C50 1.350(4) . ?
N4 C54 1.352(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.426(4) . ?
C2 C3 1.389(4) . ?
C2 C21 1.542(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.504(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.518(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.393(4) . ?
C9 C14 1.402(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.433(4) . ?
C13 C27 1.527(4) . ?
C15 C16 1.488(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.388(5) . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C24 1.525(4) . ?
C21 C23 1.525(4) . ?
C21 C22 1.538(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.528(4) . ?
C27 C28 1.533(4) . ?
C27 C29 1.545(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 1.495(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.479(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.397(4) . ?
C35 C36 1.418(4) . ?
C36 C37 1.401(4) . ?
C36 C55 1.526(4) . ?
C37 C38 1.398(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(5) . ?
C39 C40 1.398(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.490(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.503(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.394(4) . ?
C43 C48 1.417(4) . ?
C44 C45 1.373(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(4) . ?
C46 C47 1.404(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.417(4) . ?
C47 C61 1.526(4) . ?
C49 C50 1.500(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.394(4) . ?
C51 C52 1.382(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.530(5) . ?
C55 C57 1.537(5) . ?
C55 C58 1.543(5) . ?
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 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
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 C64 1.537(4) . ?
C61 C63 1.538(5) . ?
C61 C62 1.539(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.496(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.486(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.463(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.410(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.512(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.449(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.488(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.445(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.393(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 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
O2 Cr1 O1 178.17(9) . . ?
O2 Cr1 N2 91.74(10) . . ?
O1 Cr1 N2 89.25(9) . . ?
O2 Cr1 O5 91.88(9) . . ?
O1 Cr1 O5 86.98(8) . . ?
N2 Cr1 O5 172.96(9) . . ?
O2 Cr1 N1 86.53(8) . . ?
O1 Cr1 N1 92.09(8) . . ?
N2 Cr1 N1 81.29(10) . . ?
O5 Cr1 N1 92.91(9) . . ?
O2 Cr1 Cl1 89.67(6) . . ?
O1 Cr1 Cl1 91.78(6) . . ?
N2 Cr1 Cl1 95.35(7) . . ?
O5 Cr1 Cl1 90.70(6) . . ?
N1 Cr1 Cl1 174.84(7) . . ?
O7 Cr2 O6 177.27(9) . . ?
O7 Cr2 N4 90.35(10) . . ?
O6 Cr2 N4 89.96(10) . . ?
O7 Cr2 O10 91.25(9) . . ?
O6 Cr2 O10 88.18(9) . . ?
N4 Cr2 O10 174.21(9) . . ?
O7 Cr2 N3 85.85(9) . . ?
O6 Cr2 N3 91.51(9) . . ?
N4 Cr2 N3 81.42(10) . . ?
O10 Cr2 N3 93.15(9) . . ?
O7 Cr2 Cl2 90.06(6) . . ?
O6 Cr2 Cl2 92.61(6) . . ?
N4 Cr2 Cl2 95.29(8) . . ?
O10 Cr2 Cl2 90.27(7) . . ?
N3 Cr2 Cl2 174.72(7) . . ?
C1 O1 Cr1 123.87(17) . . ?
C14 O2 Cr1 134.25(18) . . ?
C4 O3 C25 116.7(3) . . ?
C11 O4 C26 116.1(2) . . ?
C31 O5 C34 107.5(2) . . ?
C31 O5 Cr1 119.1(2) . . ?
C34 O5 Cr1 123.7(2) . . ?
C35 O6 Cr2 124.04(18) . . ?
C48 O7 Cr2 134.61(19) . . ?
C38 O8 C59 116.5(3) . . ?
C45 O9 C60 117.9(3) . . ?
C68 O10 C65 107.7(3) . . ?
C68 O10 Cr2 122.9(2) . . ?
C65 O10 Cr2 119.6(2) . . ?
C72 O11 C69 108.1(4) . . ?
C76 O12 C73 106.9(4) . . ?
C8 N1 C15 110.2(2) . . ?
C8 N1 C7 107.1(2) . . ?
C15 N1 C7 109.4(2) . . ?
C8 N1 Cr1 111.57(17) . . ?
C15 N1 Cr1 108.38(17) . . ?
C7 N1 Cr1 110.20(16) . . ?
C20 N2 C16 119.8(3) . . ?
C20 N2 Cr1 125.3(2) . . ?
C16 N2 Cr1 114.3(2) . . ?
C49 N3 C41 109.8(2) . . ?
C49 N3 C42 110.3(2) . . ?
C41 N3 C42 106.9(2) . . ?
C49 N3 Cr2 108.16(18) . . ?
C41 N3 Cr2 110.35(18) . . ?
C42 N3 Cr2 111.37(18) . . ?
C50 N4 C54 119.0(3) . . ?
C50 N4 Cr2 115.0(2) . . ?
C54 N4 Cr2 125.7(2) . . ?
O1 C1 C6 118.6(2) . . ?
O1 C1 C2 122.3(2) . . ?
C6 C1 C2 119.1(3) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 C21 121.5(3) . . ?
C1 C2 C21 121.4(3) . . ?
C4 C3 C2 123.6(3) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 O3 116.0(3) . . ?
C3 C4 C5 119.7(3) . . ?
O3 C4 C5 124.3(3) . . ?
C4 C5 C6 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 C7 120.1(3) . . ?
C1 C6 C7 117.8(3) . . ?
N1 C7 C6 114.3(2) . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 115.9(2) . . ?
N1 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C14 121.0(3) . . ?
C10 C9 C8 117.3(3) . . ?
C14 C9 C8 121.6(2) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 O4 125.0(3) . . ?
C10 C11 C12 119.7(3) . . ?
O4 C11 C12 115.4(3) . . ?
C11 C12 C13 122.3(3) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C27 121.3(3) . . ?
C14 C13 C27 121.1(3) . . ?
O2 C14 C9 121.9(2) . . ?
O2 C14 C13 118.7(2) . . ?
C9 C14 C13 119.3(3) . . ?
C16 C15 N1 111.1(2) . . ?
C16 C15 H15A 109.4 . . ?
N1 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N1 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C16 C17 121.2(3) . . ?
N2 C16 C15 116.4(3) . . ?
C17 C16 C15 122.3(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N2 C20 C19 121.4(3) . . ?
N2 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C24 C21 C23 108.4(3) . . ?
C24 C21 C22 109.4(3) . . ?
C23 C21 C22 107.4(3) . . ?
C24 C21 C2 111.2(2) . . ?
C23 C21 C2 112.4(3) . . ?
C22 C21 C2 107.9(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C27 C30 112.1(3) . . ?
C13 C27 C28 111.5(3) . . ?
C30 C27 C28 107.1(3) . . ?
C13 C27 C29 109.2(3) . . ?
C30 C27 C29 107.6(3) . . ?
C28 C27 C29 109.2(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C32 106.9(3) . . ?
O5 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O5 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 C33 104.1(3) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 109.0 . . ?
C34 C33 C32 102.7(3) . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
O5 C34 C33 104.9(3) . . ?
O5 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
O5 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
O6 C35 C40 118.8(3) . . ?
O6 C35 C36 121.9(3) . . ?
C40 C35 C36 119.3(3) . . ?
C37 C36 C35 117.5(3) . . ?
C37 C36 C55 121.3(3) . . ?
C35 C36 C55 121.1(3) . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 O8 124.0(3) . . ?
C39 C38 C37 120.3(3) . . ?
O8 C38 C37 115.6(3) . . ?
C38 C39 C40 118.4(3) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C35 C40 C39 122.1(3) . . ?
C35 C40 C41 117.2(3) . . ?
C39 C40 C41 120.4(3) . . ?
C40 C41 N3 114.3(2) . . ?
C40 C41 H41A 108.7 . . ?
N3 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
N3 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N3 C42 C43 115.0(2) . . ?
N3 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
N3 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C48 119.9(3) . . ?
C44 C43 C42 117.6(3) . . ?
C48 C43 C42 122.5(3) . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 O9 115.4(3) . . ?
C46 C45 O9 124.9(3) . . ?
C45 C46 C47 122.0(3) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C46 C47 C48 118.2(3) . . ?
C46 C47 C61 121.5(3) . . ?
C48 C47 C61 120.3(3) . . ?
O7 C48 C43 121.1(3) . . ?
O7 C48 C47 119.7(3) . . ?
C43 C48 C47 119.2(3) . . ?
N3 C49 C50 111.4(2) . . ?
N3 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
N3 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
N4 C50 C51 121.5(3) . . ?
N4 C50 C49 115.7(3) . . ?
C51 C50 C49 122.7(3) . . ?
C52 C51 C50 118.7(3) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C51 C52 C53 119.5(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 119.0(3) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
N4 C54 C53 122.1(3) . . ?
N4 C54 H54 118.9 . . ?
C53 C54 H54 118.9 . . ?
C36 C55 C56 111.2(3) . . ?
C36 C55 C57 109.1(3) . . ?
C56 C55 C57 109.1(3) . . ?
C36 C55 C58 112.4(3) . . ?
C56 C55 C58 107.3(3) . . ?
C57 C55 C58 107.6(3) . . ?
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 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O8 C59 H59A 109.5 . . ?
O8 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O8 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C60 H60A 109.5 . . ?
O9 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O9 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C47 C61 C64 112.2(3) . . ?
C47 C61 C63 110.5(3) . . ?
C64 C61 C63 107.6(3) . . ?
C47 C61 C62 110.9(3) . . ?
C64 C61 C62 106.9(3) . . ?
C63 C61 C62 108.6(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O10 C65 C66 106.6(3) . . ?
O10 C65 H65A 110.4 . . ?
C66 C65 H65A 110.4 . . ?
O10 C65 H65B 110.4 . . ?
C66 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
C67 C66 C65 104.2(3) . . ?
C67 C66 H66A 110.9 . . ?
C65 C66 H66A 110.9 . . ?
C67 C66 H66B 110.9 . . ?
C65 C66 H66B 110.9 . . ?
H66A C66 H66B 108.9 . . ?
C68 C67 C66 104.6(3) . . ?
C68 C67 H67A 110.8 . . ?
C66 C67 H67A 110.8 . . ?
C68 C67 H67B 110.8 . . ?
C66 C67 H67B 110.8 . . ?
H67A C67 H67B 108.9 . . ?
O10 C68 C67 106.0(3) . . ?
O10 C68 H68A 110.5 . . ?
C67 C68 H68A 110.5 . . ?
O10 C68 H68B 110.5 . . ?
C67 C68 H68B 110.5 . . ?
H68A C68 H68B 108.7 . . ?
O11 C69 C70 108.5(5) . . ?
O11 C69 H69A 110.0 . . ?
C70 C69 H69A 110.0 . . ?
O11 C69 H69B 110.0 . . ?
C70 C69 H69B 110.0 . . ?
H69A C69 H69B 108.4 . . ?
C69 C70 C71 103.1(5) . . ?
C69 C70 H70A 111.1 . . ?
C71 C70 H70A 111.1 . . ?
C69 C70 H70B 111.1 . . ?
C71 C70 H70B 111.1 . . ?
H70A C70 H70B 109.1 . . ?
C72 C71 C70 101.6(5) . . ?
C72 C71 H71A 111.4 . . ?
C70 C71 H71A 111.4 . . ?
C72 C71 H71B 111.4 . . ?
C70 C71 H71B 111.4 . . ?
H71A C71 H71B 109.3 . . ?
O11 C72 C71 108.3(4) . . ?
O11 C72 H72A 110.0 . . ?
C71 C72 H72A 110.0 . . ?
O11 C72 H72B 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?
O12 C73 C74 106.7(4) . . ?
O12 C73 H73A 110.4 . . ?
C74 C73 H73A 110.4 . . ?
O12 C73 H73B 110.4 . . ?
C74 C73 H73B 110.4 . . ?
H73A C73 H73B 108.6 . . ?
C75 C74 C73 102.8(5) . . ?
C75 C74 H74A 111.2 . . ?
C73 C74 H74A 111.2 . . ?
C75 C74 H74B 111.2 . . ?
C73 C74 H74B 111.2 . . ?
H74A C74 H74B 109.1 . . ?
C76 C75 C74 108.2(5) . . ?
C76 C75 H75A 110.1 . . ?
C74 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
C74 C75 H75B 110.1 . . ?
H75A C75 H75B 108.4 . . ?
O12 C76 C75 110.0(5) . . ?
O12 C76 H76A 109.7 . . ?
C75 C76 H76A 109.7 . . ?
O12 C76 H76B 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?

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
N2 Cr1 O1 C1 -42.0(2) . . . . ?
O5 Cr1 O1 C1 132.1(2) . . . . ?
N1 Cr1 O1 C1 39.3(2) . . . . ?
Cl1 Cr1 O1 C1 -137.3(2) . . . . ?
N2 Cr1 O2 C14 107.4(3) . . . . ?
O5 Cr1 O2 C14 -66.6(3) . . . . ?
N1 Cr1 O2 C14 26.2(3) . . . . ?
Cl1 Cr1 O2 C14 -157.3(3) . . . . ?
O2 Cr1 O5 C31 -153.3(2) . . . . ?
O1 Cr1 O5 C31 28.1(2) . . . . ?
N1 Cr1 O5 C31 120.0(2) . . . . ?
Cl1 Cr1 O5 C31 -63.6(2) . . . . ?
O2 Cr1 O5 C34 -11.6(3) . . . . ?
O1 Cr1 O5 C34 169.9(3) . . . . ?
N1 Cr1 O5 C34 -98.2(3) . . . . ?
Cl1 Cr1 O5 C34 78.1(2) . . . . ?
N4 Cr2 O6 C35 -42.1(2) . . . . ?
O10 Cr2 O6 C35 132.4(2) . . . . ?
N3 Cr2 O6 C35 39.3(2) . . . . ?
Cl2 Cr2 O6 C35 -137.4(2) . . . . ?
N4 Cr2 O7 C48 106.4(3) . . . . ?
O10 Cr2 O7 C48 -68.1(3) . . . . ?
N3 Cr2 O7 C48 25.0(3) . . . . ?
Cl2 Cr2 O7 C48 -158.3(3) . . . . ?
O7 Cr2 O10 C68 -16.4(3) . . . . ?
O6 Cr2 O10 C68 166.3(3) . . . . ?
N3 Cr2 O10 C68 -102.3(3) . . . . ?
Cl2 Cr2 O10 C68 73.7(3) . . . . ?
O7 Cr2 O10 C65 -158.1(3) . . . . ?
O6 Cr2 O10 C65 24.6(3) . . . . ?
N3 Cr2 O10 C65 116.0(3) . . . . ?
Cl2 Cr2 O10 C65 -68.0(2) . . . . ?
O2 Cr1 N1 C8 -48.70(18) . . . . ?
O1 Cr1 N1 C8 130.09(18) . . . . ?
N2 Cr1 N1 C8 -140.99(19) . . . . ?
O5 Cr1 N1 C8 43.01(18) . . . . ?
O2 Cr1 N1 C15 72.81(18) . . . . ?
O1 Cr1 N1 C15 -108.40(18) . . . . ?
N2 Cr1 N1 C15 -19.49(18) . . . . ?
O5 Cr1 N1 C15 164.52(18) . . . . ?
O2 Cr1 N1 C7 -167.56(19) . . . . ?
O1 Cr1 N1 C7 11.23(19) . . . . ?
N2 Cr1 N1 C7 100.15(19) . . . . ?
O5 Cr1 N1 C7 -75.85(19) . . . . ?
O2 Cr1 N2 C20 107.0(2) . . . . ?
O1 Cr1 N2 C20 -74.5(2) . . . . ?
N1 Cr1 N2 C20 -166.7(3) . . . . ?
Cl1 Cr1 N2 C20 17.2(2) . . . . ?
O2 Cr1 N2 C16 -81.7(2) . . . . ?
O1 Cr1 N2 C16 96.7(2) . . . . ?
N1 Cr1 N2 C16 4.5(2) . . . . ?
Cl1 Cr1 N2 C16 -171.58(19) . . . . ?
O7 Cr2 N3 C49 71.22(19) . . . . ?
O6 Cr2 N3 C49 -109.50(19) . . . . ?
N4 Cr2 N3 C49 -19.77(19) . . . . ?
O10 Cr2 N3 C49 162.24(18) . . . . ?
O7 Cr2 N3 C41 -168.7(2) . . . . ?
O6 Cr2 N3 C41 10.6(2) . . . . ?
N4 Cr2 N3 C41 100.3(2) . . . . ?
O10 Cr2 N3 C41 -77.7(2) . . . . ?
O7 Cr2 N3 C42 -50.17(19) . . . . ?
O6 Cr2 N3 C42 129.1(2) . . . . ?
N4 Cr2 N3 C42 -141.2(2) . . . . ?
O10 Cr2 N3 C42 40.9(2) . . . . ?
O7 Cr2 N4 C50 -80.7(2) . . . . ?
O6 Cr2 N4 C50 96.5(2) . . . . ?
N3 Cr2 N4 C50 5.0(2) . . . . ?
Cl2 Cr2 N4 C50 -170.8(2) . . . . ?
O7 Cr2 N4 C54 105.9(3) . . . . ?
O6 Cr2 N4 C54 -76.8(3) . . . . ?
N3 Cr2 N4 C54 -168.3(3) . . . . ?
Cl2 Cr2 N4 C54 15.8(3) . . . . ?
Cr1 O1 C1 C6 -44.9(3) . . . . ?
Cr1 O1 C1 C2 136.8(2) . . . . ?
O1 C1 C2 C3 -176.8(3) . . . . ?
C6 C1 C2 C3 4.9(4) . . . . ?
O1 C1 C2 C21 7.8(4) . . . . ?
C6 C1 C2 C21 -170.5(3) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C21 C2 C3 C4 174.4(3) . . . . ?
C2 C3 C4 O3 178.6(3) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
C25 O3 C4 C3 174.4(3) . . . . ?
C25 O3 C4 C5 -4.2(5) . . . . ?
C3 C4 C5 C6 2.4(5) . . . . ?
O3 C4 C5 C6 -179.1(3) . . . . ?
C4 C5 C6 C1 1.7(4) . . . . ?
C4 C5 C6 C7 -172.7(3) . . . . ?
O1 C1 C6 C5 176.3(3) . . . . ?
C2 C1 C6 C5 -5.4(4) . . . . ?
O1 C1 C6 C7 -9.2(4) . . . . ?
C2 C1 C6 C7 169.2(3) . . . . ?
C8 N1 C7 C6 -178.9(2) . . . . ?
C15 N1 C7 C6 61.7(3) . . . . ?
Cr1 N1 C7 C6 -57.3(3) . . . . ?
C5 C6 C7 N1 -119.9(3) . . . . ?
C1 C6 C7 N1 65.5(3) . . . . ?
C15 N1 C8 C9 -58.6(3) . . . . ?
C7 N1 C8 C9 -177.5(2) . . . . ?
Cr1 N1 C8 C9 61.8(3) . . . . ?
N1 C8 C9 C10 146.7(3) . . . . ?
N1 C8 C9 C14 -36.9(4) . . . . ?
C14 C9 C10 C11 -2.3(5) . . . . ?
C8 C9 C10 C11 174.1(3) . . . . ?
C9 C10 C11 O4 -177.1(3) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C26 O4 C11 C10 -27.0(5) . . . . ?
C26 O4 C11 C12 154.4(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
O4 C11 C12 C13 178.9(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C11 C12 C13 C27 177.4(3) . . . . ?
Cr1 O2 C14 C9 -7.2(4) . . . . ?
Cr1 O2 C14 C13 172.5(2) . . . . ?
C10 C9 C14 O2 -178.8(3) . . . . ?
C8 C9 C14 O2 5.0(4) . . . . ?
C10 C9 C14 C13 1.5(4) . . . . ?
C8 C9 C14 C13 -174.7(3) . . . . ?
C12 C13 C14 O2 -179.6(3) . . . . ?
C27 C13 C14 O2 2.0(4) . . . . ?
C12 C13 C14 C9 0.1(4) . . . . ?
C27 C13 C14 C9 -178.3(3) . . . . ?
C8 N1 C15 C16 153.2(2) . . . . ?
C7 N1 C15 C16 -89.3(3) . . . . ?
Cr1 N1 C15 C16 30.9(3) . . . . ?
C20 N2 C16 C17 0.7(4) . . . . ?
Cr1 N2 C16 C17 -171.0(2) . . . . ?
C20 N2 C16 C15 -175.8(3) . . . . ?
Cr1 N2 C16 C15 12.5(3) . . . . ?
N1 C15 C16 N2 -29.6(4) . . . . ?
N1 C15 C16 C17 153.9(3) . . . . ?
N2 C16 C17 C18 -1.7(5) . . . . ?
C15 C16 C17 C18 174.6(3) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 2.1(6) . . . . ?
C16 N2 C20 C19 1.7(5) . . . . ?
Cr1 N2 C20 C19 172.5(3) . . . . ?
C18 C19 C20 N2 -3.1(5) . . . . ?
C3 C2 C21 C24 124.3(3) . . . . ?
C1 C2 C21 C24 -60.5(4) . . . . ?
C3 C2 C21 C23 2.5(4) . . . . ?
C1 C2 C21 C23 177.7(3) . . . . ?
C3 C2 C21 C22 -115.7(3) . . . . ?
C1 C2 C21 C22 59.4(4) . . . . ?
C12 C13 C27 C30 2.4(4) . . . . ?
C14 C13 C27 C30 -179.3(3) . . . . ?
C12 C13 C27 C28 122.5(3) . . . . ?
C14 C13 C27 C28 -59.2(4) . . . . ?
C12 C13 C27 C29 -116.7(3) . . . . ?
C14 C13 C27 C29 61.6(4) . . . . ?
C34 O5 C31 C32 -5.3(4) . . . . ?
Cr1 O5 C31 C32 142.0(3) . . . . ?
O5 C31 C32 C33 -17.7(5) . . . . ?
C31 C32 C33 C34 33.4(5) . . . . ?
C31 O5 C34 C33 26.8(4) . . . . ?
Cr1 O5 C34 C33 -118.7(3) . . . . ?
C32 C33 C34 O5 -37.1(4) . . . . ?
Cr2 O6 C35 C40 -44.0(4) . . . . ?
Cr2 O6 C35 C36 137.2(2) . . . . ?
O6 C35 C36 C37 -175.5(3) . . . . ?
C40 C35 C36 C37 5.7(4) . . . . ?
O6 C35 C36 C55 8.8(4) . . . . ?
C40 C35 C36 C55 -170.0(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C55 C36 C37 C38 175.3(3) . . . . ?
C59 O8 C38 C39 2.1(5) . . . . ?
C59 O8 C38 C37 -179.3(3) . . . . ?
C36 C37 C38 C39 -3.9(5) . . . . ?
C36 C37 C38 O8 177.4(3) . . . . ?
O8 C38 C39 C40 -178.7(3) . . . . ?
C37 C38 C39 C40 2.7(5) . . . . ?
O6 C35 C40 C39 174.1(3) . . . . ?
C36 C35 C40 C39 -7.1(5) . . . . ?
O6 C35 C40 C41 -11.1(4) . . . . ?
C36 C35 C40 C41 167.7(3) . . . . ?
C38 C39 C40 C35 2.8(5) . . . . ?
C38 C39 C40 C41 -171.8(3) . . . . ?
C35 C40 C41 N3 67.0(4) . . . . ?
C39 C40 C41 N3 -118.1(3) . . . . ?
C49 N3 C41 C40 61.5(3) . . . . ?
C42 N3 C41 C40 -178.9(3) . . . . ?
Cr2 N3 C41 C40 -57.7(3) . . . . ?
C49 N3 C42 C43 -56.9(3) . . . . ?
C41 N3 C42 C43 -176.2(3) . . . . ?
Cr2 N3 C42 C43 63.2(3) . . . . ?
N3 C42 C43 C44 145.8(3) . . . . ?
N3 C42 C43 C48 -35.7(4) . . . . ?
C48 C43 C44 C45 -0.9(5) . . . . ?
C42 C43 C44 C45 177.6(3) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C43 C44 C45 O9 -178.6(3) . . . . ?
C60 O9 C45 C44 -173.0(4) . . . . ?
C60 O9 C45 C46 7.6(6) . . . . ?
C44 C45 C46 C47 0.3(5) . . . . ?
O9 C45 C46 C47 179.7(3) . . . . ?
C45 C46 C47 C48 -1.2(5) . . . . ?
C45 C46 C47 C61 178.9(3) . . . . ?
Cr2 O7 C48 C43 -3.4(4) . . . . ?
Cr2 O7 C48 C47 176.4(2) . . . . ?
C44 C43 C48 O7 179.8(3) . . . . ?
C42 C43 C48 O7 1.4(4) . . . . ?
C44 C43 C48 C47 0.0(4) . . . . ?
C42 C43 C48 C47 -178.4(3) . . . . ?
C46 C47 C48 O7 -178.8(3) . . . . ?
C61 C47 C48 O7 1.1(4) . . . . ?
C46 C47 C48 C43 1.0(4) . . . . ?
C61 C47 C48 C43 -179.1(3) . . . . ?
C41 N3 C49 C50 -89.7(3) . . . . ?
C42 N3 C49 C50 152.8(2) . . . . ?
Cr2 N3 C49 C50 30.8(3) . . . . ?
C54 N4 C50 C51 1.8(4) . . . . ?
Cr2 N4 C50 C51 -172.0(2) . . . . ?
C54 N4 C50 C49 -174.6(3) . . . . ?
Cr2 N4 C50 C49 11.6(3) . . . . ?
N3 C49 C50 N4 -29.0(4) . . . . ?
N3 C49 C50 C51 154.7(3) . . . . ?
N4 C50 C51 C52 -2.6(5) . . . . ?
C49 C50 C51 C52 173.6(3) . . . . ?
C50 C51 C52 C53 0.4(5) . . . . ?
C51 C52 C53 C54 2.4(5) . . . . ?
C50 N4 C54 C53 1.1(5) . . . . ?
Cr2 N4 C54 C53 174.2(3) . . . . ?
C52 C53 C54 N4 -3.2(5) . . . . ?
C37 C36 C55 C56 122.6(3) . . . . ?
C35 C36 C55 C56 -61.9(4) . . . . ?
C37 C36 C55 C57 -117.0(3) . . . . ?
C35 C36 C55 C57 58.5(4) . . . . ?
C37 C36 C55 C58 2.2(5) . . . . ?
C35 C36 C55 C58 177.7(3) . . . . ?
C46 C47 C61 C64 1.3(4) . . . . ?
C48 C47 C61 C64 -178.6(3) . . . . ?
C46 C47 C61 C63 -118.7(3) . . . . ?
C48 C47 C61 C63 61.4(4) . . . . ?
C46 C47 C61 C62 120.8(3) . . . . ?
C48 C47 C61 C62 -59.1(4) . . . . ?
C68 O10 C65 C66 -1.4(5) . . . . ?
Cr2 O10 C65 C66 145.5(3) . . . . ?
O10 C65 C66 C67 -18.5(5) . . . . ?
C65 C66 C67 C68 31.3(5) . . . . ?
C65 O10 C68 C67 21.3(4) . . . . ?
Cr2 O10 C68 C67 -124.3(3) . . . . ?
C66 C67 C68 O10 -32.8(5) . . . . ?
C72 O11 C69 C70 12.1(8) . . . . ?
O11 C69 C70 C71 -27.5(8) . . . . ?
C69 C70 C71 C72 31.7(7) . . . . ?
C69 O11 C72 C71 9.6(7) . . . . ?
C70 C71 C72 O11 -25.5(7) . . . . ?
C76 O12 C73 C74 -22.7(8) . . . . ?
O12 C73 C74 C75 22.3(9) . . . . ?
C73 C74 C75 C76 -13.8(12) . . . . ?
C73 O12 C76 C75 14.2(10) . . . . ?
C74 C75 C76 O12 0.5(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.053


#===END

