# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_i028tpcenma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H74 Cr2 N4 O2'
_chemical_formula_weight         1059.30

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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   10.547(5)
_cell_length_b                   11.953(5)
_cell_length_c                   13.565(5)
_cell_angle_alpha                65.131(5)
_cell_angle_beta                 88.615(5)
_cell_angle_gamma                67.984(5)
_cell_volume                     1420.2(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    all
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      51.96

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             562
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5338
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2497
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.88
_reflns_number_total             5338
_reflns_number_gt                2205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    Sir-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_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)+(0.0334P)²+0.0000P] 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         5338
_refine_ls_number_parameters     334
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_restrained_S_all      0.726
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.02943(11) -0.09354(9) 0.04371(7) 0.0241(2) Uani 1 1 d . . .
C1 C 0.1718(8) -0.0248(8) -0.0447(6) 0.067(2) Uani 1 1 d U . .
O1 O 0.2788(5) -0.0402(4) -0.0725(3) 0.0469(11) Uani 1 1 d . . .
N1 N 0.0981(5) -0.1012(4) 0.1844(3) 0.0270(11) Uani 1 1 d . . .
C2 C 0.0821(6) 0.0176(5) 0.1811(4) 0.0244(13) Uani 1 1 d . . .
C3 C 0.1183(6) 0.0383(5) 0.2691(4) 0.0331(14) Uani 1 1 d . . .
H3 H 0.1553 -0.0356 0.3400 0.040 Uiso 1 1 calc R . .
N2 N 0.0256(5) 0.1266(4) 0.0796(3) 0.0259(11) Uani 1 1 d . . .
C4 C 0.1005(6) 0.1647(5) 0.2532(4) 0.0347(14) Uani 1 1 d . . .
H4 H 0.1244 0.1784 0.3131 0.042 Uiso 1 1 calc R . .
C5 C 0.0465(6) 0.2745(5) 0.1479(4) 0.0318(14) Uani 1 1 d . . .
H5 H 0.0351 0.3623 0.1356 0.038 Uiso 1 1 calc R . .
C6 C 0.0112(6) 0.2520(5) 0.0643(4) 0.0248(12) Uani 1 1 d . . .
C7 C -0.0406(6) 0.3572(5) -0.0526(4) 0.0264(13) Uani 1 1 d . . .
C8 C -0.1812(6) 0.4364(5) -0.0891(4) 0.0326(13) Uani 1 1 d . . .
C9 C -0.2242(7) 0.5261(5) -0.2008(4) 0.0416(16) Uani 1 1 d . . .
H9 H -0.3203 0.5794 -0.2275 0.050 Uiso 1 1 calc R . .
C10 C -0.1311(7) 0.5390(5) -0.2730(4) 0.0407(16) Uani 1 1 d . . .
H10 H -0.1624 0.6002 -0.3488 0.049 Uiso 1 1 calc R . .
C11 C 0.0078(7) 0.4625(5) -0.2344(4) 0.0373(15) Uani 1 1 d . . .
H11 H 0.0721 0.4731 -0.2842 0.045 Uiso 1 1 calc R . .
C12 C 0.0571(6) 0.3698(5) -0.1244(4) 0.0293(13) Uani 1 1 d . . .
C13 C 0.2085(6) 0.2915(6) -0.0836(5) 0.0453(16) Uani 1 1 d . . .
H13A H 0.2235 0.2320 -0.0046 0.068 Uiso 1 1 calc R . .
H13B H 0.2535 0.3536 -0.0961 0.068 Uiso 1 1 calc R . .
H13C H 0.2481 0.2372 -0.1231 0.068 Uiso 1 1 calc R . .
C14 C -0.2866(6) 0.4261(6) -0.0117(5) 0.0463(16) Uani 1 1 d . . .
H14A H -0.3795 0.4899 -0.0527 0.069 Uiso 1 1 calc R . .
H14B H -0.2658 0.4475 0.0466 0.069 Uiso 1 1 calc R . .
H14C H -0.2828 0.3343 0.0211 0.069 Uiso 1 1 calc R . .
C15 C 0.1553(6) -0.2233(5) 0.2861(4) 0.0241(12) Uani 1 1 d . . .
C16 C 0.2939(6) -0.3125(5) 0.2985(4) 0.0285(13) Uani 1 1 d . . .
C17 C 0.3469(6) -0.4343(5) 0.3942(4) 0.0335(14) Uani 1 1 d . . .
H17 H 0.4400 -0.4956 0.4045 0.040 Uiso 1 1 calc R . .
C18 C 0.2661(6) -0.4668(5) 0.4738(4) 0.0367(14) Uani 1 1 d . . .
H18 H 0.3033 -0.5506 0.5379 0.044 Uiso 1 1 calc R . .
C19 C 0.1326(6) -0.3791(5) 0.4609(4) 0.0334(14) Uani 1 1 d . . .
H19 H 0.0783 -0.4034 0.5167 0.040 Uiso 1 1 calc R . .
C20 C 0.0733(6) -0.2549(5) 0.3685(4) 0.0288(13) Uani 1 1 d . . .
C21 C -0.0744(6) -0.1584(5) 0.3606(4) 0.0303(13) Uani 1 1 d . . .
H21 H -0.0939 -0.0714 0.2939 0.036 Uiso 1 1 calc R . .
C22 C -0.1788(6) -0.2132(6) 0.3464(5) 0.0468(16) Uani 1 1 d . . .
H22A H -0.2728 -0.1491 0.3405 0.070 Uiso 1 1 calc R . .
H22B H -0.1605 -0.2997 0.4102 0.070 Uiso 1 1 calc R . .
H22C H -0.1699 -0.2261 0.2795 0.070 Uiso 1 1 calc R . .
C23 C -0.0927(7) -0.1294(5) 0.4606(4) 0.0429(16) Uani 1 1 d . . .
H23A H -0.1884 -0.0668 0.4525 0.064 Uiso 1 1 calc R . .
H23B H -0.0293 -0.0890 0.4661 0.064 Uiso 1 1 calc R . .
H23C H -0.0723 -0.2137 0.5274 0.064 Uiso 1 1 calc R . .
C24 C 0.3840(6) -0.2805(5) 0.2089(4) 0.0344(14) Uani 1 1 d . . .
H24 H 0.3231 -0.2366 0.1364 0.041 Uiso 1 1 calc R . .
C25 C 0.4365(7) -0.1782(6) 0.2118(5) 0.0504(17) Uani 1 1 d . . .
H25A H 0.3579 -0.0992 0.2085 0.076 Uiso 1 1 calc R . .
H25B H 0.4840 -0.1505 0.1486 0.076 Uiso 1 1 calc R . .
H25C H 0.5011 -0.2195 0.2801 0.076 Uiso 1 1 calc R . .
C26 C 0.5042(6) -0.4018(6) 0.2124(5) 0.0480(16) Uani 1 1 d . . .
H26A H 0.4698 -0.4663 0.2097 0.072 Uiso 1 1 calc R . .
H26B H 0.5693 -0.4445 0.2807 0.072 Uiso 1 1 calc R . .
H26C H 0.5514 -0.3734 0.1492 0.072 Uiso 1 1 calc R . .
C27 C 0.3524(8) -0.1961(6) -0.2706(5) 0.0551(18) Uani 1 1 d . . .
H27 H 0.3214 -0.1957 -0.2043 0.066 Uiso 1 1 calc R . .
C28 C 0.4608(7) -0.1607(6) -0.3030(5) 0.0478(17) Uani 1 1 d . . .
C29 C 0.5009(8) -0.1592(6) -0.4008(6) 0.0598(19) Uani 1 1 d . . .
H29 H 0.5748 -0.1331 -0.4263 0.072 Uiso 1 1 calc R . .
C30 C 0.4360(10) -0.1944(7) -0.4618(6) 0.069(2) Uani 1 1 d . . .
H30 H 0.4663 -0.1936 -0.5285 0.083 Uiso 1 1 calc R . .
C31 C 0.3300(10) -0.2304(7) -0.4288(7) 0.075(3) Uani 1 1 d . . .
H31 H 0.2855 -0.2540 -0.4724 0.090 Uiso 1 1 calc R . .
C32 C 0.2859(8) -0.2328(6) -0.3318(7) 0.070(2) Uani 1 1 d . . .
H32 H 0.2118 -0.2590 -0.3072 0.085 Uiso 1 1 calc R . .
C33 C 0.5344(9) -0.1263(8) -0.2359(7) 0.086(3) Uani 1 1 d . . .
H33A H 0.4917 -0.1319 -0.1700 0.129 Uiso 1 1 calc R . .
H33B H 0.5285 -0.0346 -0.2792 0.129 Uiso 1 1 calc R . .
H33C H 0.6319 -0.1897 -0.2141 0.129 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 Cr1 1.8859(19) 2 ?
Cr1 N1 2.011(4) . ?
Cr1 N2 2.016(4) 2 ?
Cr1 C1 2.066(8) 2 ?
Cr1 C1 2.092(8) . ?
C1 O1 1.154(8) . ?
C1 Cr1 2.066(8) 2 ?
N1 C2 1.347(6) . ?
N1 C15 1.443(6) . ?
C2 N2 1.378(6) . ?
C2 C3 1.405(7) . ?
C3 C4 1.371(7) . ?
N2 C6 1.373(6) . ?
N2 Cr1 2.016(4) 2 ?
C4 C5 1.410(7) . ?
C5 C6 1.359(7) . ?
C6 C7 1.498(7) . ?
C7 C8 1.389(8) . ?
C7 C12 1.406(7) . ?
C8 C9 1.397(7) . ?
C8 C14 1.514(8) . ?
C9 C10 1.374(8) . ?
C10 C11 1.374(8) . ?
C11 C12 1.393(7) . ?
C12 C13 1.490(8) . ?
C15 C20 1.408(7) . ?
C15 C16 1.412(7) . ?
C16 C17 1.398(7) . ?
C16 C24 1.534(7) . ?
C17 C18 1.376(7) . ?
C18 C19 1.365(8) . ?
C19 C20 1.394(7) . ?
C20 C21 1.525(7) . ?
C21 C23 1.526(7) . ?
C21 C22 1.528(7) . ?
C24 C26 1.509(7) . ?
C24 C25 1.533(7) . ?
C27 C28 1.364(9) . ?
C27 C32 1.393(10) . ?
C28 C29 1.377(9) . ?
C28 C33 1.479(9) . ?
C29 C30 1.366(10) . ?
C30 C31 1.345(11) . ?
C31 C32 1.377(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cr1 Cr1 N1 97.56(13) 2 . ?
Cr1 Cr1 N2 94.04(13) 2 2 ?
N1 Cr1 N2 168.39(17) . 2 ?
Cr1 Cr1 C1 63.7(2) 2 2 ?
N1 Cr1 C1 92.0(2) . 2 ?
N2 Cr1 C1 93.5(2) 2 2 ?
Cr1 Cr1 C1 62.3(2) 2 . ?
N1 Cr1 C1 94.8(2) . . ?
N2 Cr1 C1 90.2(2) 2 . ?
C1 Cr1 C1 126.1(2) 2 . ?
O1 C1 Cr1 152.9(6) . 2 ?
O1 C1 Cr1 153.2(6) . . ?
Cr1 C1 Cr1 53.9(2) 2 . ?
C2 N1 C15 120.2(4) . . ?
C2 N1 Cr1 116.0(3) . . ?
C15 N1 Cr1 123.8(3) . . ?
N1 C2 N2 114.6(4) . . ?
N1 C2 C3 126.5(4) . . ?
N2 C2 C3 118.9(4) . . ?
C4 C3 C2 120.4(5) . . ?
C6 N2 C2 120.0(4) . . ?
C6 N2 Cr1 122.2(3) . 2 ?
C2 N2 Cr1 117.8(3) . 2 ?
C3 C4 C5 119.9(5) . . ?
C6 C5 C4 118.6(5) . . ?
C5 C6 N2 122.1(4) . . ?
C5 C6 C7 124.5(4) . . ?
N2 C6 C7 113.4(4) . . ?
C8 C7 C12 121.4(5) . . ?
C8 C7 C6 120.8(5) . . ?
C12 C7 C6 117.8(5) . . ?
C7 C8 C9 118.2(5) . . ?
C7 C8 C14 121.7(5) . . ?
C9 C8 C14 120.2(5) . . ?
C10 C9 C8 121.6(6) . . ?
C11 C10 C9 119.2(5) . . ?
C10 C11 C12 121.9(5) . . ?
C11 C12 C7 117.7(5) . . ?
C11 C12 C13 121.0(5) . . ?
C7 C12 C13 121.3(5) . . ?
C20 C15 C16 121.1(4) . . ?
C20 C15 N1 120.8(5) . . ?
C16 C15 N1 118.1(5) . . ?
C17 C16 C15 118.1(5) . . ?
C17 C16 C24 120.1(5) . . ?
C15 C16 C24 121.8(4) . . ?
C18 C17 C16 120.9(5) . . ?
C19 C18 C17 120.2(5) . . ?
C18 C19 C20 122.0(5) . . ?
C19 C20 C15 117.6(5) . . ?
C19 C20 C21 119.8(5) . . ?
C15 C20 C21 122.7(4) . . ?
C23 C21 C20 111.7(4) . . ?
C23 C21 C22 110.3(5) . . ?
C20 C21 C22 110.9(4) . . ?
C26 C24 C25 109.9(5) . . ?
C26 C24 C16 114.8(4) . . ?
C25 C24 C16 110.6(4) . . ?
C28 C27 C32 121.9(7) . . ?
C27 C28 C29 117.5(6) . . ?
C27 C28 C33 121.8(7) . . ?
C29 C28 C33 120.7(7) . . ?
C30 C29 C28 121.1(7) . . ?
C31 C30 C29 121.1(7) . . ?
C30 C31 C32 119.9(7) . . ?
C31 C32 C27 118.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.88
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 1009949'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_t369mpsq

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H58 Cr2 N4 O4 S2'
_chemical_formula_weight         947.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.8290(3)
_cell_length_b                   19.6230(5)
_cell_length_c                   23.1990(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.411(2)
_cell_angle_gamma                90.00
_cell_volume                     4921.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    49685
_cell_measurement_2theta_min     2.08
_cell_measurement_2theta_max     50.07

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59633
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         24.68
_reflns_number_total             8299
_reflns_number_gt                6839
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.
;

_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)+(0.0602P)²+0.0000P] 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         8299
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.71773(17) 0.29754(10) 0.81621(9) 0.0274(4) Uani 1 1 d . . .
C2 C 0.75789(19) 0.36462(10) 0.83192(9) 0.0328(5) Uani 1 1 d . . .
H2 H 0.7512 0.4003 0.8042 0.039 Uiso 1 1 calc R . .
C3 C 0.8053(2) 0.37763(11) 0.88594(10) 0.0374(5) Uani 1 1 d . . .
H3 H 0.8283 0.4228 0.8966 0.045 Uiso 1 1 calc R . .
C4 C 0.8209(2) 0.32481(11) 0.92625(10) 0.0348(5) Uani 1 1 d . . .
H4 H 0.8564 0.3333 0.9640 0.042 Uiso 1 1 calc R . .
C5 C 0.78352(18) 0.26052(10) 0.90998(9) 0.0292(4) Uani 1 1 d . . .
C6 C 0.81892(18) 0.20017(10) 0.94730(9) 0.0280(4) Uani 1 1 d . . .
C7 C 0.74412(19) 0.17479(11) 0.98942(9) 0.0316(5) Uani 1 1 d . . .
C8 C 0.7826(2) 0.11684(11) 1.02005(10) 0.0366(5) Uani 1 1 d . . .
H8 H 0.7313 0.0983 1.0480 0.044 Uiso 1 1 calc R . .
C9 C 0.8941(2) 0.08569(11) 1.01062(10) 0.0371(5) Uani 1 1 d . . .
H9 H 0.9178 0.0455 1.0312 0.045 Uiso 1 1 calc R . .
C10 C 0.9707(2) 0.11314(11) 0.97129(10) 0.0358(5) Uani 1 1 d . . .
H10 H 1.0487 0.0927 0.9660 0.043 Uiso 1 1 calc R . .
C11 C 0.93479(19) 0.17034(10) 0.93945(9) 0.0311(5) Uani 1 1 d . . .
C12 C 1.0225(2) 0.20047(12) 0.89828(10) 0.0385(5) Uani 1 1 d . . .
H12A H 1.0594 0.2421 0.9150 0.058 Uiso 1 1 calc R . .
H12B H 0.9771 0.2114 0.8616 0.058 Uiso 1 1 calc R . .
H12C H 1.0880 0.1675 0.8914 0.058 Uiso 1 1 calc R . .
C13 C 0.6277(2) 0.21075(12) 1.00460(10) 0.0403(5) Uani 1 1 d . . .
H13A H 0.5635 0.1770 1.0114 0.060 Uiso 1 1 calc R . .
H13B H 0.5995 0.2407 0.9727 0.060 Uiso 1 1 calc R . .
H13C H 0.6445 0.2379 1.0396 0.060 Uiso 1 1 calc R . .
C14 C 0.67524(18) 0.33382(10) 0.71979(9) 0.0277(4) Uani 1 1 d . . .
C15 C 0.57650(18) 0.38059(10) 0.71342(9) 0.0288(4) Uani 1 1 d . . .
C16 C 0.57495(19) 0.42768(10) 0.66852(9) 0.0325(5) Uani 1 1 d . . .
H16 H 0.5071 0.4582 0.6632 0.039 Uiso 1 1 calc R . .
C17 C 0.66987(19) 0.43104(11) 0.63154(9) 0.0332(5) Uani 1 1 d . . .
H17 H 0.6666 0.4626 0.6004 0.040 Uiso 1 1 calc R . .
C18 C 0.76968(19) 0.38786(10) 0.64044(9) 0.0324(5) Uani 1 1 d . . .
H18 H 0.8366 0.3914 0.6159 0.039 Uiso 1 1 calc R . .
C19 C 0.77543(18) 0.33927(10) 0.68417(9) 0.0295(4) Uani 1 1 d . . .
C20 C 0.89188(19) 0.29664(12) 0.69326(10) 0.0363(5) Uani 1 1 d . . .
H20 H 0.8803 0.2654 0.7266 0.044 Uiso 1 1 calc R . .
C21 C 0.9129(3) 0.25262(17) 0.64060(12) 0.0645(8) Uani 1 1 d . . .
H21A H 0.8401 0.2239 0.6319 0.097 Uiso 1 1 calc R . .
H21B H 0.9856 0.2236 0.6486 0.097 Uiso 1 1 calc R . .
H21C H 0.9266 0.2820 0.6074 0.097 Uiso 1 1 calc R . .
C22 C 1.0041(2) 0.34224(16) 0.70921(17) 0.0735(10) Uani 1 1 d . . .
H22A H 1.0221 0.3707 0.6760 0.110 Uiso 1 1 calc R . .
H22B H 1.0761 0.3136 0.7199 0.110 Uiso 1 1 calc R . .
H22C H 0.9858 0.3715 0.7419 0.110 Uiso 1 1 calc R . .
C23 C 0.39687(18) 0.18087(9) 0.78519(9) 0.0261(4) Uani 1 1 d . . .
C24 C 0.26555(18) 0.18391(10) 0.78311(9) 0.0312(5) Uani 1 1 d . . .
H24 H 0.2243 0.1895 0.8178 0.037 Uiso 1 1 calc R . .
C25 C 0.19859(19) 0.17891(11) 0.73196(10) 0.0337(5) Uani 1 1 d . . .
H25 H 0.1109 0.1817 0.7307 0.040 Uiso 1 1 calc R . .
C26 C 0.25963(19) 0.16963(11) 0.68136(10) 0.0342(5) Uani 1 1 d . . .
H26 H 0.2138 0.1650 0.6454 0.041 Uiso 1 1 calc R . .
C27 C 0.38637(19) 0.16725(10) 0.68394(9) 0.0285(4) Uani 1 1 d . . .
C28 C 0.45184(18) 0.14660(10) 0.63161(9) 0.0294(4) Uani 1 1 d . . .
C29 C 0.50183(19) 0.19455(11) 0.59504(9) 0.0325(5) Uani 1 1 d . . .
C30 C 0.5606(2) 0.17150(12) 0.54709(10) 0.0394(5) Uani 1 1 d . . .
H30 H 0.5970 0.2035 0.5224 0.047 Uiso 1 1 calc R . .
C31 C 0.5667(2) 0.10312(13) 0.53485(10) 0.0448(6) Uani 1 1 d . . .
H31 H 0.6084 0.0881 0.5023 0.054 Uiso 1 1 calc R . .
C32 C 0.5126(2) 0.05628(12) 0.56968(10) 0.0421(5) Uani 1 1 d . . .
H32 H 0.5151 0.0093 0.5601 0.051 Uiso 1 1 calc R . .
C33 C 0.45479(19) 0.07667(11) 0.61845(9) 0.0343(5) Uani 1 1 d . . .
C34 C 0.3972(2) 0.02380(12) 0.65571(11) 0.0445(6) Uani 1 1 d . . .
H34A H 0.3090 0.0195 0.6443 0.067 Uiso 1 1 calc R . .
H34B H 0.4071 0.0377 0.6963 0.067 Uiso 1 1 calc R . .
H34C H 0.4382 -0.0202 0.6508 0.067 Uiso 1 1 calc R . .
C35 C 0.4884(2) 0.26981(11) 0.60464(10) 0.0405(5) Uani 1 1 d . . .
H35A H 0.4029 0.2835 0.5946 0.061 Uiso 1 1 calc R . .
H35B H 0.5443 0.2945 0.5803 0.061 Uiso 1 1 calc R . .
H35C H 0.5094 0.2805 0.6453 0.061 Uiso 1 1 calc R . .
C36 C 0.40375(17) 0.17941(10) 0.88748(9) 0.0264(4) Uani 1 1 d . . .
C37 C 0.36946(17) 0.24074(10) 0.91347(9) 0.0287(4) Uani 1 1 d . . .
C38 C 0.31917(18) 0.23816(11) 0.96696(9) 0.0316(5) Uani 1 1 d . . .
H38 H 0.2989 0.2795 0.9855 0.038 Uiso 1 1 calc R . .
C39 C 0.29775(18) 0.17702(11) 0.99402(9) 0.0320(5) Uani 1 1 d . . .
H39 H 0.2648 0.1764 1.0311 0.038 Uiso 1 1 calc R . .
C40 C 0.32476(19) 0.11685(11) 0.96664(9) 0.0315(5) Uani 1 1 d . . .
H40 H 0.3077 0.0748 0.9848 0.038 Uiso 1 1 calc R . .
C41 C 0.37628(18) 0.11639(10) 0.91317(9) 0.0281(4) Uani 1 1 d . . .
C42 C 0.39097(19) 0.04914(10) 0.88255(9) 0.0317(5) Uani 1 1 d . . .
H42 H 0.4321 0.0585 0.8459 0.038 Uiso 1 1 calc R . .
C43 C 0.2637(2) 0.01826(11) 0.86630(11) 0.0408(5) Uani 1 1 d . . .
H43A H 0.2200 0.0099 0.9014 0.061 Uiso 1 1 calc R . .
H43B H 0.2741 -0.0249 0.8458 0.061 Uiso 1 1 calc R . .
H43C H 0.2156 0.0500 0.8413 0.061 Uiso 1 1 calc R . .
C44 C 0.4724(2) -0.00059(11) 0.91786(10) 0.0403(5) Uani 1 1 d . . .
H44A H 0.5551 0.0190 0.9250 0.060 Uiso 1 1 calc R . .
H44B H 0.4786 -0.0434 0.8965 0.060 Uiso 1 1 calc R . .
H44C H 0.4360 -0.0094 0.9548 0.060 Uiso 1 1 calc R . .
C45 C 0.38074(19) 0.30913(10) 0.88408(10) 0.0327(5) Uani 1 1 d . . .
H45 H 0.4100 0.3010 0.8446 0.039 Uiso 1 1 calc R . .
C46 C 0.4746(2) 0.35525(12) 0.91650(11) 0.0431(6) Uani 1 1 d . . .
H46A H 0.4505 0.3617 0.9562 0.065 Uiso 1 1 calc R . .
H46B H 0.4768 0.3995 0.8971 0.065 Uiso 1 1 calc R . .
H46C H 0.5567 0.3342 0.9171 0.065 Uiso 1 1 calc R . .
C47 C 0.2541(2) 0.34469(12) 0.87738(12) 0.0448(6) Uani 1 1 d . . .
H47A H 0.1946 0.3147 0.8565 0.067 Uiso 1 1 calc R . .
H47B H 0.2620 0.3872 0.8557 0.067 Uiso 1 1 calc R . .
H47C H 0.2250 0.3549 0.9157 0.067 Uiso 1 1 calc R . .
C48 C 0.47330(19) 0.38275(10) 0.75465(10) 0.0331(5) Uani 1 1 d . . .
H48 H 0.4972 0.3523 0.7880 0.040 Uiso 1 1 calc R . .
C49 C 0.4572(2) 0.45501(12) 0.77837(11) 0.0422(5) Uani 1 1 d . . .
H49A H 0.5363 0.4712 0.7960 0.063 Uiso 1 1 calc R . .
H49B H 0.3953 0.4544 0.8075 0.063 Uiso 1 1 calc R . .
H49C H 0.4296 0.4856 0.7468 0.063 Uiso 1 1 calc R . .
C50 C 0.3508(2) 0.35672(12) 0.72678(11) 0.0402(5) Uani 1 1 d . . .
H50A H 0.3306 0.3820 0.6910 0.060 Uiso 1 1 calc R . .
H50B H 0.2850 0.3634 0.7535 0.060 Uiso 1 1 calc R . .
H50C H 0.3582 0.3081 0.7180 0.060 Uiso 1 1 calc R . .
N1 N 0.72496(14) 0.24719(8) 0.85743(7) 0.0259(3) Uani 1 1 d . . .
N2 N 0.67540(14) 0.28003(8) 0.76267(7) 0.0269(4) Uani 1 1 d . . .
N3 N 0.45607(15) 0.17705(8) 0.73457(7) 0.0260(3) Uani 1 1 d . . .
N4 N 0.46819(14) 0.17940(8) 0.83473(7) 0.0253(3) Uani 1 1 d . . .
O1 O 0.82528(13) 0.11358(7) 0.84062(6) 0.0325(3) Uani 1 1 d . . .
O2 O 0.83235(13) 0.15298(7) 0.74094(7) 0.0339(3) Uani 1 1 d . . .
O3 O 0.64362(13) 0.08103(7) 0.71076(6) 0.0330(3) Uani 1 1 d . . .
O4 O 0.62318(13) 0.05311(7) 0.81236(6) 0.0315(3) Uani 1 1 d . . .
S1 S 0.86801(5) 0.09510(3) 0.78210(2) 0.03245(13) Uani 1 1 d . . .
S2 S 0.68483(5) 0.03168(2) 0.75831(2) 0.03159(13) Uani 1 1 d . . .
Cr1 Cr 0.65119(3) 0.153167(15) 0.836911(14) 0.02574(9) Uani 1 1 d . . .
Cr2 Cr 0.64734(3) 0.179986(16) 0.738456(14) 0.02663(9) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N2 1.343(3) . ?
C1 N1 1.374(3) . ?
C1 C2 1.427(3) . ?
C2 C3 1.350(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.371(3) . ?
C5 N1 1.366(3) . ?
C5 C6 1.503(3) . ?
C6 C7 1.398(3) . ?
C6 C11 1.406(3) . ?
C7 C8 1.392(3) . ?
C7 C13 1.504(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.507(3) . ?
C14 C19 1.406(3) . ?
C14 C15 1.410(3) . ?
C14 N2 1.450(3) . ?
C15 C16 1.392(3) . ?
C15 C48 1.514(3) . ?
C16 C17 1.379(3) . ?
C17 C18 1.379(3) . ?
C18 C19 1.391(3) . ?
C19 C20 1.517(3) . ?
C20 C21 1.524(4) . ?
C20 C22 1.537(3) . ?
C23 N4 1.346(3) . ?
C23 N3 1.373(3) . ?
C23 C24 1.421(3) . ?
C24 C25 1.357(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.371(3) . ?
C27 N3 1.371(3) . ?
C27 C28 1.498(3) . ?
C28 C29 1.397(3) . ?
C28 C33 1.407(3) . ?
C29 C30 1.390(3) . ?
C29 C35 1.502(3) . ?
C30 C31 1.374(3) . ?
C31 C32 1.377(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.509(3) . ?
C36 C37 1.406(3) . ?
C36 C41 1.412(3) . ?
C36 N4 1.444(2) . ?
C37 C38 1.385(3) . ?
C37 C45 1.513(3) . ?
C38 C39 1.380(3) . ?
C39 C40 1.380(3) . ?
C40 C41 1.390(3) . ?
C41 C42 1.512(3) . ?
C42 C44 1.522(3) . ?
C42 C43 1.532(3) . ?
C45 C46 1.525(3) . ?
C45 C47 1.538(3) . ?
C48 C50 1.529(3) . ?
C48 C49 1.535(3) . ?
N1 Cr1 2.0551(16) . ?
N2 Cr2 2.0594(16) . ?
N3 Cr2 2.0687(16) . ?
N4 Cr1 2.0452(16) . ?
O1 S1 1.5045(15) . ?
O1 Cr1 2.0360(14) . ?
O2 S1 1.5189(15) . ?
O2 Cr2 2.0698(14) . ?
O3 S2 1.5150(15) . ?
O3 Cr2 2.0451(14) . ?
O4 S2 1.5149(15) . ?
O4 Cr1 2.0617(14) . ?
S1 S2 2.3786(7) . ?
Cr1 Cr2 2.3419(5) . ?

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
N2 C1 N1 117.50(17) . . ?
N2 C1 C2 123.68(18) . . ?
N1 C1 C2 118.80(18) . . ?
C3 C2 C1 120.33(19) . . ?
C2 C3 C4 120.3(2) . . ?
C5 C4 C3 118.4(2) . . ?
N1 C5 C4 122.39(19) . . ?
N1 C5 C6 116.89(17) . . ?
C4 C5 C6 120.36(19) . . ?
C7 C6 C11 120.07(19) . . ?
C7 C6 C5 123.02(18) . . ?
C11 C6 C5 116.89(18) . . ?
C8 C7 C6 118.67(19) . . ?
C8 C7 C13 119.57(19) . . ?
C6 C7 C13 121.67(19) . . ?
C9 C8 C7 121.2(2) . . ?
C10 C9 C8 119.8(2) . . ?
C9 C10 C11 120.5(2) . . ?
C10 C11 C6 119.46(19) . . ?
C10 C11 C12 119.21(19) . . ?
C6 C11 C12 121.31(19) . . ?
C19 C14 C15 119.70(18) . . ?
C19 C14 N2 119.26(17) . . ?
C15 C14 N2 121.04(17) . . ?
C16 C15 C14 119.07(19) . . ?
C16 C15 C48 118.53(18) . . ?
C14 C15 C48 122.38(18) . . ?
C17 C16 C15 121.40(19) . . ?
C16 C17 C18 119.0(2) . . ?
C17 C18 C19 122.1(2) . . ?
C18 C19 C14 118.56(19) . . ?
C18 C19 C20 118.68(18) . . ?
C14 C19 C20 122.70(18) . . ?
C19 C20 C21 111.33(19) . . ?
C19 C20 C22 110.6(2) . . ?
C21 C20 C22 111.7(2) . . ?
N4 C23 N3 117.11(17) . . ?
N4 C23 C24 123.50(18) . . ?
N3 C23 C24 119.36(18) . . ?
C25 C24 C23 120.55(19) . . ?
C24 C25 C26 119.39(19) . . ?
C27 C26 C25 119.4(2) . . ?
C26 C27 N3 122.09(19) . . ?
C26 C27 C28 119.65(19) . . ?
N3 C27 C28 117.98(17) . . ?
C29 C28 C33 120.70(19) . . ?
C29 C28 C27 121.94(18) . . ?
C33 C28 C27 117.25(18) . . ?
C30 C29 C28 118.6(2) . . ?
C30 C29 C35 119.4(2) . . ?
C28 C29 C35 121.86(19) . . ?
C31 C30 C29 120.9(2) . . ?
C30 C31 C32 120.2(2) . . ?
C31 C32 C33 121.0(2) . . ?
C32 C33 C28 118.5(2) . . ?
C32 C33 C34 119.5(2) . . ?
C28 C33 C34 122.1(2) . . ?
C37 C36 C41 120.06(18) . . ?
C37 C36 N4 121.11(17) . . ?
C41 C36 N4 118.82(17) . . ?
C38 C37 C36 118.73(19) . . ?
C38 C37 C45 118.84(18) . . ?
C36 C37 C45 122.37(18) . . ?
C39 C38 C37 121.66(19) . . ?
C38 C39 C40 119.22(19) . . ?
C39 C40 C41 121.57(19) . . ?
C40 C41 C36 118.48(18) . . ?
C40 C41 C42 118.96(18) . . ?
C36 C41 C42 122.37(18) . . ?
C41 C42 C44 112.38(18) . . ?
C41 C42 C43 110.04(17) . . ?
C44 C42 C43 111.28(18) . . ?
C37 C45 C46 111.91(18) . . ?
C37 C45 C47 110.64(17) . . ?
C46 C45 C47 110.14(18) . . ?
C15 C48 C50 112.21(18) . . ?
C15 C48 C49 110.88(17) . . ?
C50 C48 C49 110.23(18) . . ?
C5 N1 C1 119.20(17) . . ?
C5 N1 Cr1 122.15(13) . . ?
C1 N1 Cr1 118.63(13) . . ?
C1 N2 C14 115.75(16) . . ?
C1 N2 Cr2 122.21(13) . . ?
C14 N2 Cr2 120.84(13) . . ?
C27 N3 C23 118.62(17) . . ?
C27 N3 Cr2 122.68(13) . . ?
C23 N3 Cr2 118.58(13) . . ?
C23 N4 C36 116.21(16) . . ?
C23 N4 Cr1 122.16(13) . . ?
C36 N4 Cr1 119.70(12) . . ?
S1 O1 Cr1 112.80(8) . . ?
S1 O2 Cr2 114.73(8) . . ?
S2 O3 Cr2 112.26(8) . . ?
S2 O4 Cr1 115.36(8) . . ?
O1 S1 O2 107.85(8) . . ?
O1 S1 S2 92.21(6) . . ?
O2 S1 S2 93.90(6) . . ?
O4 S2 O3 107.46(8) . . ?
O4 S2 S1 93.74(6) . . ?
O3 S2 S1 92.29(6) . . ?
O1 Cr1 N4 172.07(6) . . ?
O1 Cr1 N1 89.23(6) . . ?
N4 Cr1 N1 98.19(6) . . ?
O1 Cr1 O4 76.65(6) . . ?
N4 Cr1 O4 96.11(6) . . ?
N1 Cr1 O4 165.40(6) . . ?
O1 Cr1 Cr2 95.14(4) . . ?
N4 Cr1 Cr2 87.61(5) . . ?
N1 Cr1 Cr2 90.47(5) . . ?
O4 Cr1 Cr2 87.18(4) . . ?
O3 Cr2 N2 172.16(6) . . ?
O3 Cr2 N3 87.64(6) . . ?
N2 Cr2 N3 99.76(6) . . ?
O3 Cr2 O2 76.50(6) . . ?
N2 Cr2 O2 96.29(6) . . ?
N3 Cr2 O2 163.55(6) . . ?
O3 Cr2 Cr1 95.27(4) . . ?
N2 Cr2 Cr1 87.39(5) . . ?
N3 Cr2 Cr1 89.77(5) . . ?
O2 Cr2 Cr1 87.38(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.68
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.052

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 250 49 ' '
2 0.500 0.500 0.000 250 49 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 1009950'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_t387apsq

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H132 Cr4 N8 O4'
_chemical_formula_weight         1886.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.9370(5)
_cell_length_b                   15.2570(6)
_cell_length_c                   17.6410(7)
_cell_angle_alpha                87.921(3)
_cell_angle_beta                 70.039(3)
_cell_angle_gamma                62.830(3)
_cell_volume                     3104.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    16780
_cell_measurement_2theta_min     2.48
_cell_measurement_2theta_max     51.97

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41270
_diffrn_reflns_av_R_equivalents  0.1150
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         25.64
_reflns_number_total             11697
_reflns_number_gt                6508
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       X-AREA-STOE
_computing_cell_refinement       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.
;

_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)+(0.0535P)²+0.0000P] 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         11697
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_restrained_S_all      0.840
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4260(3) 0.1846(2) 0.3646(2) 0.0320(7) Uani 1 1 d . . .
C2 C 0.4435(3) 0.2282(2) 0.2933(2) 0.0376(8) Uani 1 1 d . . .
H2 H 0.5061 0.2431 0.2722 0.045 Uiso 1 1 calc R . .
C3 C 0.3653(3) 0.2486(3) 0.2554(2) 0.0434(9) Uani 1 1 d . . .
H3 H 0.3744 0.2770 0.2062 0.052 Uiso 1 1 calc R . .
C4 C 0.2735(3) 0.2280(3) 0.2885(2) 0.0399(8) Uani 1 1 d . . .
H4 H 0.2177 0.2455 0.2636 0.048 Uiso 1 1 calc R . .
C5 C 0.2628(3) 0.1817(2) 0.3583(2) 0.0336(8) Uani 1 1 d . . .
C6 C 0.1574(3) 0.1688(2) 0.3975(2) 0.0332(8) Uani 1 1 d . . .
C7 C 0.1634(3) 0.0755(3) 0.3986(2) 0.0364(8) Uani 1 1 d . . .
C8 C 0.0621(3) 0.0681(3) 0.4291(2) 0.0446(9) Uani 1 1 d . . .
H8 H 0.0657 0.0044 0.4287 0.054 Uiso 1 1 calc R . .
C9 C -0.0443(3) 0.1526(3) 0.4599(2) 0.0457(9) Uani 1 1 d . . .
H9 H -0.1133 0.1468 0.4820 0.055 Uiso 1 1 calc R . .
C10 C -0.0502(3) 0.2453(3) 0.4587(2) 0.0433(9) Uani 1 1 d . . .
H10 H -0.1235 0.3032 0.4793 0.052 Uiso 1 1 calc R . .
C11 C 0.0506(3) 0.2552(3) 0.4275(2) 0.0376(8) Uani 1 1 d . . .
C12 C 0.0399(3) 0.3585(3) 0.4273(3) 0.0512(10) Uani 1 1 d . . .
H12A H -0.0421 0.4082 0.4512 0.077 Uiso 1 1 calc R . .
H12B H 0.0729 0.3687 0.3712 0.077 Uiso 1 1 calc R . .
H12C H 0.0818 0.3654 0.4594 0.077 Uiso 1 1 calc R . .
C13 C 0.2788(3) -0.0180(3) 0.3634(3) 0.0505(10) Uani 1 1 d . . .
H13A H 0.2662 -0.0765 0.3694 0.076 Uiso 1 1 calc R . .
H13B H 0.3287 -0.0217 0.3926 0.076 Uiso 1 1 calc R . .
H13C H 0.3160 -0.0164 0.3055 0.076 Uiso 1 1 calc R . .
C14 C 0.5513(3) 0.2156(2) 0.4135(2) 0.0314(7) Uani 1 1 d . . .
C15 C 0.6723(3) 0.1611(2) 0.38852(19) 0.0321(7) Uani 1 1 d . . .
C16 C 0.7347(3) 0.2128(2) 0.3792(2) 0.0363(8) Uani 1 1 d . . .
H16 H 0.8168 0.1771 0.3614 0.044 Uiso 1 1 calc R . .
C17 C 0.6792(3) 0.3156(3) 0.3955(2) 0.0384(8) Uani 1 1 d . . .
H17 H 0.7233 0.3500 0.3880 0.046 Uiso 1 1 calc R . .
C18 C 0.5593(3) 0.3684(3) 0.4228(2) 0.0374(8) Uani 1 1 d . . .
H18 H 0.5220 0.4389 0.4350 0.045 Uiso 1 1 calc R . .
C19 C 0.4922(3) 0.3208(2) 0.4326(2) 0.0361(8) Uani 1 1 d . . .
C20 C 0.3600(3) 0.3819(2) 0.4650(2) 0.0399(8) Uani 1 1 d . . .
H20 H 0.3274 0.3360 0.4636 0.048 Uiso 1 1 calc R . .
C21 C 0.3156(3) 0.4281(3) 0.5526(2) 0.0514(10) Uani 1 1 d . . .
H21A H 0.2309 0.4665 0.5729 0.077 Uiso 1 1 calc R . .
H21B H 0.3482 0.4721 0.5555 0.077 Uiso 1 1 calc R . .
H21C H 0.3389 0.3753 0.5861 0.077 Uiso 1 1 calc R . .
C22 C 0.3197(3) 0.4622(3) 0.4117(3) 0.0596(12) Uani 1 1 d . . .
H22A H 0.2349 0.4999 0.4335 0.089 Uiso 1 1 calc R . .
H22B H 0.3464 0.4307 0.3559 0.089 Uiso 1 1 calc R . .
H22C H 0.3520 0.5074 0.4116 0.089 Uiso 1 1 calc R . .
C23 C 0.7326(3) 0.0488(2) 0.3685(2) 0.0356(8) Uani 1 1 d . . .
H23 H 0.6774 0.0258 0.4031 0.043 Uiso 1 1 calc R . .
C24 C 0.8426(3) -0.0041(3) 0.3874(3) 0.0483(10) Uani 1 1 d . . .
H24A H 0.8760 -0.0761 0.3735 0.073 Uiso 1 1 calc R . .
H24B H 0.8240 0.0121 0.4456 0.073 Uiso 1 1 calc R . .
H24C H 0.8985 0.0178 0.3555 0.073 Uiso 1 1 calc R . .
C25 C 0.7561(4) 0.0184(3) 0.2803(2) 0.0536(11) Uani 1 1 d . . .
H25A H 0.7946 -0.0543 0.2684 0.080 Uiso 1 1 calc R . .
H25B H 0.8062 0.0435 0.2443 0.080 Uiso 1 1 calc R . .
H25C H 0.6827 0.0465 0.2714 0.080 Uiso 1 1 calc R . .
C26 C 0.0744(3) 0.3706(3) 0.6384(2) 0.0500(10) Uani 1 1 d . . .
H26A H 0.0552 0.3932 0.5903 0.075 Uiso 1 1 calc R . .
H26B H 0.1583 0.3281 0.6218 0.075 Uiso 1 1 calc R . .
H26C H 0.0498 0.4285 0.6767 0.075 Uiso 1 1 calc R . .
C27 C 0.0133(3) 0.3129(3) 0.6788(2) 0.0379(8) Uani 1 1 d . . .
C28 C 0.0270(3) 0.2717(2) 0.7490(2) 0.0375(8) Uani 1 1 d . . .
C29 C -0.0330(3) 0.2190(3) 0.7877(2) 0.0438(9) Uani 1 1 d . . .
C30 C -0.1031(3) 0.2071(3) 0.7524(3) 0.0513(10) Uani 1 1 d . . .
H30 H -0.1427 0.1707 0.7769 0.062 Uiso 1 1 calc R . .
C31 C -0.1159(3) 0.2466(3) 0.6837(3) 0.0569(11) Uani 1 1 d . . .
H31 H -0.1633 0.2370 0.6605 0.068 Uiso 1 1 calc R . .
C32 C -0.0599(3) 0.3002(3) 0.6482(2) 0.0494(10) Uani 1 1 d . . .
H32 H -0.0714 0.3294 0.6015 0.059 Uiso 1 1 calc R . .
C33 C -0.0244(4) 0.1777(3) 0.8655(2) 0.0581(11) Uani 1 1 d . . .
H33A H 0.0283 0.1923 0.8813 0.087 Uiso 1 1 calc R . .
H33B H 0.0054 0.1055 0.8569 0.087 Uiso 1 1 calc R . .
H33C H -0.1013 0.2085 0.9088 0.087 Uiso 1 1 calc R . .
C34 C 0.0992(3) 0.2883(2) 0.7861(2) 0.0366(8) Uani 1 1 d . . .
C35 C 0.0483(3) 0.3548(3) 0.8556(2) 0.0483(10) Uani 1 1 d . . .
H35 H -0.0337 0.3913 0.8801 0.058 Uiso 1 1 calc R . .
C36 C 0.1172(3) 0.3689(3) 0.8906(2) 0.0519(10) Uani 1 1 d . . .
H36 H 0.0822 0.4162 0.9380 0.062 Uiso 1 1 calc R . .
C37 C 0.2363(3) 0.3140(3) 0.8560(2) 0.0480(10) Uani 1 1 d . . .
H37 H 0.2843 0.3234 0.8786 0.058 Uiso 1 1 calc R . .
C38 C 0.2846(3) 0.2437(3) 0.7866(2) 0.0384(8) Uani 1 1 d . . .
C39 C 0.4761(3) 0.1796(3) 0.7804(2) 0.0383(8) Uani 1 1 d . . .
C40 C 0.5192(3) 0.2474(3) 0.7601(2) 0.0408(9) Uani 1 1 d . . .
C41 C 0.5915(3) 0.2509(3) 0.7970(2) 0.0502(10) Uani 1 1 d . . .
H41 H 0.6220 0.2961 0.7829 0.060 Uiso 1 1 calc R . .
C42 C 0.6195(3) 0.1886(3) 0.8544(2) 0.0556(11) Uani 1 1 d . . .
H42 H 0.6661 0.1932 0.8811 0.067 Uiso 1 1 calc R . .
C43 C 0.5787(3) 0.1200(3) 0.8724(2) 0.0528(10) Uani 1 1 d . . .
H43 H 0.5988 0.0772 0.9111 0.063 Uiso 1 1 calc R . .
C44 C 0.5080(3) 0.1119(3) 0.8347(2) 0.0421(9) Uani 1 1 d . . .
C45 C 0.4679(3) 0.0341(3) 0.8529(2) 0.0505(10) Uani 1 1 d . . .
H45 H 0.4680 0.0097 0.8010 0.061 Uiso 1 1 calc R . .
C46 C 0.3444(4) 0.0747(3) 0.9160(3) 0.0672(13) Uani 1 1 d . . .
H46A H 0.3231 0.0211 0.9246 0.101 Uiso 1 1 calc R . .
H46B H 0.2903 0.1286 0.8961 0.101 Uiso 1 1 calc R . .
H46C H 0.3408 0.1003 0.9676 0.101 Uiso 1 1 calc R . .
C47 C 0.5474(4) -0.0569(3) 0.8827(3) 0.0704(13) Uani 1 1 d . . .
H47A H 0.5170 -0.1046 0.8928 0.106 Uiso 1 1 calc R . .
H47B H 0.5501 -0.0355 0.9333 0.106 Uiso 1 1 calc R . .
H47C H 0.6256 -0.0887 0.8410 0.106 Uiso 1 1 calc R . .
C48 C 0.4874(3) 0.3188(3) 0.6997(2) 0.0480(10) Uani 1 1 d . . .
H48 H 0.4266 0.3118 0.6866 0.058 Uiso 1 1 calc R . .
C49 C 0.5878(5) 0.2924(4) 0.6211(3) 0.0918(19) Uani 1 1 d . . .
H49A H 0.6192 0.2229 0.5989 0.138 Uiso 1 1 calc R . .
H49B H 0.6480 0.3014 0.6310 0.138 Uiso 1 1 calc R . .
H49C H 0.5618 0.3358 0.5821 0.138 Uiso 1 1 calc R . .
C50 C 0.4356(7) 0.4265(4) 0.7344(4) 0.120(3) Uani 1 1 d . . .
H50A H 0.3696 0.4427 0.7854 0.180 Uiso 1 1 calc R . .
H50B H 0.4094 0.4694 0.6952 0.180 Uiso 1 1 calc R . .
H50C H 0.4943 0.4373 0.7450 0.180 Uiso 1 1 calc R . .
C51 C 0.6383(4) 0.3296(4) 0.1883(3) 0.0685(13) Uani 1 1 d . . .
H51 H 0.6317 0.3703 0.2313 0.082 Uiso 1 1 calc R . .
C52 C 0.5528(4) 0.3626(4) 0.1566(4) 0.0753(15) Uani 1 1 d . . .
H52 H 0.4862 0.4257 0.1781 0.090 Uiso 1 1 calc R . .
C53 C 0.5634(5) 0.3042(5) 0.0939(4) 0.0820(17) Uani 1 1 d . . .
H53 H 0.5044 0.3275 0.0716 0.098 Uiso 1 1 calc R . .
C54 C 0.6602(5) 0.2110(4) 0.0626(3) 0.0704(13) Uani 1 1 d . . .
H54 H 0.6673 0.1710 0.0190 0.085 Uiso 1 1 calc R . .
C55 C 0.7467(4) 0.1768(3) 0.0959(3) 0.0596(11) Uani 1 1 d . . .
C56 C 0.7345(4) 0.2370(3) 0.1575(3) 0.0576(11) Uani 1 1 d . . .
H56 H 0.7933 0.2148 0.1799 0.069 Uiso 1 1 calc R . .
C57 C 0.8525(5) 0.0765(4) 0.0618(3) 0.0964(19) Uani 1 1 d . . .
H57A H 0.8459 0.0446 0.0180 0.145 Uiso 1 1 calc R . .
H57B H 0.8586 0.0346 0.1051 0.145 Uiso 1 1 calc R . .
H57C H 0.9219 0.0853 0.0401 0.145 Uiso 1 1 calc R . .
N1 N 0.4870(2) 0.16327(19) 0.41605(16) 0.0304(6) Uani 1 1 d . . .
N2 N 0.3430(2) 0.15630(19) 0.39307(16) 0.0303(6) Uani 1 1 d . . .
N3 N 0.3974(2) 0.1779(2) 0.74609(17) 0.0376(7) Uani 1 1 d . . .
N4 N 0.2164(2) 0.2350(2) 0.74997(17) 0.0357(7) Uani 1 1 d . . .
O3 O 0.30047(18) 0.14659(15) 0.56539(13) 0.0321(5) Uani 1 1 d . . .
O4 O 0.50957(18) 0.04678(15) 0.55369(13) 0.0317(5) Uani 1 1 d . . .
Cr1 Cr 0.42292(4) 0.08734(4) 0.48106(3) 0.02841(14) Uani 1 1 d . . .
Cr2 Cr 0.36413(4) 0.13871(4) 0.64967(3) 0.03132(14) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N2 1.349(4) . ?
C1 N1 1.381(4) . ?
C1 C2 1.400(4) . ?
C1 Cr1 2.491(3) . ?
C2 C3 1.382(5) . ?
C3 C4 1.386(5) . ?
C4 C5 1.395(5) . ?
C5 N2 1.353(4) . ?
C5 C6 1.495(4) . ?
C6 C7 1.387(5) . ?
C6 C11 1.398(5) . ?
C7 C8 1.385(5) . ?
C7 C13 1.514(5) . ?
C8 C9 1.382(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.399(5) . ?
C11 C12 1.513(5) . ?
C14 C15 1.403(4) . ?
C14 C19 1.418(4) . ?
C14 N1 1.438(4) . ?
C15 C16 1.388(5) . ?
C15 C23 1.513(4) . ?
C16 C17 1.383(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.530(4) . ?
C20 C21 1.515(5) . ?
C20 C22 1.533(5) . ?
C23 C25 1.519(5) . ?
C23 C24 1.521(5) . ?
C26 C27 1.495(5) . ?
C27 C32 1.390(5) . ?
C27 C28 1.399(5) . ?
C28 C29 1.414(5) . ?
C28 C34 1.483(5) . ?
C29 C30 1.399(5) . ?
C29 C33 1.509(5) . ?
C30 C31 1.363(6) . ?
C31 C32 1.372(6) . ?
C34 N4 1.360(4) . ?
C34 C35 1.369(5) . ?
C35 C36 1.397(5) . ?
C36 C37 1.380(5) . ?
C37 C38 1.406(5) . ?
C38 N3 1.355(4) . ?
C38 N4 1.370(4) . ?
C39 C40 1.397(5) . ?
C39 C44 1.407(5) . ?
C39 N3 1.433(4) . ?
C40 C41 1.393(5) . ?
C40 C48 1.522(5) . ?
C41 C42 1.394(6) . ?
C42 C43 1.384(6) . ?
C43 C44 1.412(5) . ?
C44 C45 1.510(6) . ?
C45 C46 1.534(6) . ?
C45 C47 1.540(6) . ?
C48 C49 1.497(6) . ?
C48 C50 1.512(6) . ?
C51 C52 1.368(7) . ?
C51 C56 1.385(6) . ?
C52 C53 1.370(8) . ?
C53 C54 1.394(7) . ?
C54 C55 1.398(6) . ?
C55 C56 1.363(6) . ?
C55 C57 1.510(7) . ?
N1 Cr1 1.898(3) . ?
N2 Cr1 2.179(3) . ?
N3 Cr2 2.081(3) . ?
N4 Cr2 2.113(3) . ?
O3 Cr1 1.702(2) . ?
O3 Cr2 1.950(2) . ?
O4 Cr1 1.840(2) 2_656 ?
O4 Cr1 1.949(2) . ?
O4 Cr2 2.043(2) . ?
Cr1 O4 1.840(2) 2_656 ?
Cr1 Cr1 2.7904(10) 2_656 ?
Cr1 Cr2 2.8375(8) . ?

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
N2 C1 N1 109.2(3) . . ?
N2 C1 C2 123.1(3) . . ?
N1 C1 C2 127.6(3) . . ?
N2 C1 Cr1 60.83(16) . . ?
N1 C1 Cr1 49.05(15) . . ?
C2 C1 Cr1 171.9(2) . . ?
C3 C2 C1 116.6(3) . . ?
C2 C3 C4 120.4(3) . . ?
C3 C4 C5 120.2(3) . . ?
N2 C5 C4 119.6(3) . . ?
N2 C5 C6 120.9(3) . . ?
C4 C5 C6 119.2(3) . . ?
C7 C6 C11 120.8(3) . . ?
C7 C6 C5 121.8(3) . . ?
C11 C6 C5 117.2(3) . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 C13 119.6(3) . . ?
C6 C7 C13 120.9(3) . . ?
C9 C8 C7 120.7(4) . . ?
C10 C9 C8 119.8(3) . . ?
C9 C10 C11 120.9(3) . . ?
C6 C11 C10 118.4(3) . . ?
C6 C11 C12 122.6(3) . . ?
C10 C11 C12 119.0(3) . . ?
C15 C14 C19 121.6(3) . . ?
C15 C14 N1 118.7(3) . . ?
C19 C14 N1 119.6(3) . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 C23 121.3(3) . . ?
C14 C15 C23 120.2(3) . . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C18 119.9(3) . . ?
C17 C18 C19 121.6(3) . . ?
C18 C19 C14 117.3(3) . . ?
C18 C19 C20 119.8(3) . . ?
C14 C19 C20 122.9(3) . . ?
C21 C20 C19 110.2(3) . . ?
C21 C20 C22 110.8(3) . . ?
C19 C20 C22 111.1(3) . . ?
C15 C23 C25 110.4(3) . . ?
C15 C23 C24 114.2(3) . . ?
C25 C23 C24 111.0(3) . . ?
C32 C27 C28 118.5(3) . . ?
C32 C27 C26 120.7(3) . . ?
C28 C27 C26 120.8(3) . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 C34 120.1(3) . . ?
C29 C28 C34 119.5(3) . . ?
C30 C29 C28 118.0(3) . . ?
C30 C29 C33 120.3(4) . . ?
C28 C29 C33 121.7(4) . . ?
C31 C30 C29 121.7(4) . . ?
C30 C31 C32 119.6(4) . . ?
C31 C32 C27 121.8(4) . . ?
N4 C34 C35 121.3(3) . . ?
N4 C34 C28 118.3(3) . . ?
C35 C34 C28 120.4(3) . . ?
C34 C35 C36 119.9(3) . . ?
C37 C36 C35 119.8(4) . . ?
C36 C37 C38 118.3(4) . . ?
N3 C38 N4 110.4(3) . . ?
N3 C38 C37 128.4(3) . . ?
N4 C38 C37 121.2(3) . . ?
C40 C39 C44 121.5(3) . . ?
C40 C39 N3 120.2(3) . . ?
C44 C39 N3 118.3(3) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 C48 119.2(4) . . ?
C39 C40 C48 121.6(3) . . ?
C40 C41 C42 120.6(4) . . ?
C43 C42 C41 119.5(4) . . ?
C42 C43 C44 121.8(4) . . ?
C39 C44 C43 117.2(4) . . ?
C39 C44 C45 121.9(3) . . ?
C43 C44 C45 120.9(3) . . ?
C44 C45 C46 113.3(3) . . ?
C44 C45 C47 113.7(4) . . ?
C46 C45 C47 107.5(3) . . ?
C49 C48 C50 110.5(4) . . ?
C49 C48 C40 112.1(3) . . ?
C50 C48 C40 112.9(4) . . ?
C52 C51 C56 119.9(5) . . ?
C51 C52 C53 119.8(5) . . ?
C52 C53 C54 120.5(5) . . ?
C53 C54 C55 119.6(5) . . ?
C56 C55 C54 118.6(4) . . ?
C56 C55 C57 121.3(4) . . ?
C54 C55 C57 120.1(5) . . ?
C55 C56 C51 121.6(4) . . ?
C1 N1 C14 117.9(3) . . ?
C1 N1 Cr1 97.6(2) . . ?
C14 N1 Cr1 142.9(2) . . ?
C1 N2 C5 119.5(3) . . ?
C1 N2 Cr1 86.45(18) . . ?
C5 N2 Cr1 154.0(2) . . ?
C38 N3 C39 114.9(3) . . ?
C38 N3 Cr2 93.0(2) . . ?
C39 N3 Cr2 151.0(2) . . ?
C34 N4 C38 119.2(3) . . ?
C34 N4 Cr2 149.5(2) . . ?
C38 N4 Cr2 91.2(2) . . ?
Cr1 O3 Cr2 101.74(10) . . ?
Cr1 O4 Cr1 94.80(10) 2_656 . ?
Cr1 O4 Cr2 131.82(12) 2_656 . ?
Cr1 O4 Cr2 90.55(9) . . ?
O3 Cr1 O4 122.43(10) . 2_656 ?
O3 Cr1 N1 119.07(11) . . ?
O4 Cr1 N1 118.37(11) 2_656 . ?
O3 Cr1 O4 87.55(10) . . ?
O4 Cr1 O4 85.20(10) 2_656 . ?
N1 Cr1 O4 101.29(10) . . ?
O3 Cr1 N2 96.07(10) . . ?
O4 Cr1 N2 103.41(10) 2_656 . ?
N1 Cr1 N2 65.75(10) . . ?
O4 Cr1 N2 166.68(10) . . ?
O3 Cr1 C1 113.58(10) . . ?
O4 Cr1 C1 111.60(10) 2_656 . ?
N1 Cr1 C1 33.33(11) . . ?
O4 Cr1 C1 134.57(10) . . ?
N2 Cr1 C1 32.72(10) . . ?
O3 Cr1 Cr1 108.90(8) . 2_656 ?
O4 Cr1 Cr1 44.11(7) 2_656 2_656 ?
N1 Cr1 Cr1 116.75(8) . 2_656 ?
O4 Cr1 Cr1 41.09(6) . 2_656 ?
N2 Cr1 Cr1 146.37(8) . 2_656 ?
C1 Cr1 Cr1 137.14(8) . 2_656 ?
O3 Cr1 Cr2 42.29(7) . . ?
O4 Cr1 Cr2 115.01(7) 2_656 . ?
N1 Cr1 Cr2 112.13(8) . . ?
O4 Cr1 Cr2 46.06(6) . . ?
N2 Cr1 Cr2 134.05(7) . . ?
C1 Cr1 Cr2 132.83(8) . . ?
Cr1 Cr1 Cr2 78.12(2) 2_656 . ?
O3 Cr2 O4 78.68(9) . . ?
O3 Cr2 N3 162.07(10) . . ?
O4 Cr2 N3 114.10(10) . . ?
O3 Cr2 N4 102.60(10) . . ?
O4 Cr2 N4 178.45(11) . . ?
N3 Cr2 N4 64.46(11) . . ?
O3 Cr2 Cr1 35.97(6) . . ?
O4 Cr2 Cr1 43.38(6) . . ?
N3 Cr2 Cr1 151.68(8) . . ?
N4 Cr2 Cr1 137.74(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.64
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.060

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.019 0.500 0.000 823 231 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 1009951'
