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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_1a_Si_THF_ks160

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H35 Cr N2 O Si2'
_chemical_formula_weight         439.69

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'
Si Si 0.0817 0.0704 '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   'C 2/m'

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

_cell_length_a                   13.073(2)
_cell_length_b                   15.574(3)
_cell_length_c                   12.961(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.861(9)
_cell_angle_gamma                90.00
_cell_volume                     2310.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3143
_cell_measurement_theta_min      2.2375
_cell_measurement_theta_max      25.447

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11469
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.73
_reflns_number_total             3025
_reflns_number_gt                2104
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0485P)²+2.2148P] 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         3025
_refine_ls_number_parameters     165
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_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 0.32644(18) 0.95457(15) 0.22433(19) 0.0247(5) Uani 1 1 d . . .
C2 C 0.39147(19) 0.91093(17) 0.18097(19) 0.0289(5) Uani 1 1 d . . .
H2 H 0.3927 0.8499 0.1816 0.035 Uiso 1 1 calc R . .
C3 C 0.4545(2) 0.95580(16) 0.1368(2) 0.0334(6) Uani 1 1 d . . .
H3 H 0.4974 0.9253 0.1068 0.040 Uiso 1 1 calc R . .
C4 C 0.3507(3) 0.73837(19) 0.3525(3) 0.0493(8) Uani 1 1 d . . .
H4A H 0.3803 0.7572 0.4342 0.074 Uiso 1 1 calc R . .
H4B H 0.4129 0.7431 0.3312 0.074 Uiso 1 1 calc R . .
H4C H 0.3248 0.6785 0.3446 0.074 Uiso 1 1 calc R . .
C5 C 0.1711(3) 0.7697(2) 0.0981(3) 0.0498(8) Uani 1 1 d . . .
H5A H 0.1095 0.8083 0.0434 0.075 Uiso 1 1 calc R . .
H5B H 0.1398 0.7114 0.0897 0.075 Uiso 1 1 calc R . .
H5C H 0.2359 0.7696 0.0802 0.075 Uiso 1 1 calc R . .
C6 C 0.1033(2) 0.78755(16) 0.2867(2) 0.0366(6) Uani 1 1 d . . .
H6A H 0.1272 0.8063 0.3673 0.055 Uiso 1 1 calc R . .
H6B H 0.0852 0.7261 0.2792 0.055 Uiso 1 1 calc R . .
H6C H 0.0339 0.8197 0.2314 0.055 Uiso 1 1 calc R . .
C7 C -0.0442(3) 1.0000 0.2914(3) 0.0399(9) Uani 1 2 d S . .
H7A H -0.0504 1.0570 0.3218 0.048 Uiso 0.50 1 calc PR A .
H7B H -0.0281 0.9562 0.3527 0.048 Uiso 0.50 1 calc PR . .
C10 C -0.0070(3) 1.0000 0.1285(3) 0.0325(8) Uani 1 2 d S . .
H10A H -0.0019 0.9425 0.0988 0.039 Uiso 0.50 1 calc PR A .
H10B H 0.0312 1.0424 0.1013 0.039 Uiso 0.50 1 calc PR . .
C11 C 0.2056(6) 1.0459(2) 0.5227(5) 0.0317(16) Uani 0.536(11) 1 d PDU . 1
H11 H 0.1438 1.0816 0.5159 0.038 Uiso 0.536(11) 1 calc PR . 1
C12 C 0.3131(8) 1.0743(5) 0.5346(12) 0.047(3) Uani 0.536(11) 1 d PDU . 1
H12 H 0.3366 1.1321 0.5352 0.057 Uiso 0.536(11) 1 calc PR . 1
C13 C 0.3786(9) 1.0000 0.5453(8) 0.052(3) Uani 0.536(11) 2 d SPDU . 1
H13 H 0.4565 1.0000 0.5581 0.063 Uiso 0.536(11) 2 calc SPR . 1
N1 N 0.25832(15) 0.91565(12) 0.26843(16) 0.0247(4) Uani 1 1 d . . .
O1 O 0.04695(18) 1.0000 0.25698(18) 0.0250(5) Uani 1 2 d S . .
Si1 Si 0.22477(6) 0.80773(4) 0.25244(6) 0.02967(18) Uani 1 1 d . . .
Cr01 Cr 0.22919(4) 1.0000 0.36478(4) 0.02431(15) Uani 1 2 d S . .
C11B C 0.3858(6) 1.0446(4) 0.5352(5) 0.0270(18) Uani 0.464(11) 1 d PU . 2
H11B H 0.4441 1.0805 0.5345 0.032 Uiso 0.464(11) 1 calc PR . 2
C12B C 0.2836(9) 1.0725(6) 0.5365(14) 0.043(3) Uani 0.464(11) 1 d PDU . 2
H12B H 0.2618 1.1304 0.5387 0.051 Uiso 0.464(11) 1 calc PR . 2
C13B C 0.2206(11) 1.0000 0.5341(10) 0.054(3) Uani 0.464(11) 2 d SPDU . 2
H13B H 0.1466 1.0000 0.5312 0.065 Uiso 0.464(11) 2 calc SPR . 2
C9 C -0.1338(4) 1.0246(3) 0.0872(5) 0.0439(17) Uani 0.50 1 d P A -1
H9A H -0.1429 1.0875 0.0903 0.053 Uiso 0.50 1 calc PR A -1
H9B H -0.1860 1.0038 0.0063 0.053 Uiso 0.50 1 calc PR A -1
C8 C -0.1566(4) 0.9783(4) 0.1770(5) 0.049(2) Uani 0.50 1 d P A -1
H8A H -0.1654 0.9157 0.1623 0.058 Uiso 0.50 1 calc PR A -1
H8B H -0.2269 1.0010 0.1780 0.058 Uiso 1 2 calc SR A -1


_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 C2 1.401(3) . ?
C1 N1 1.407(3) . ?
C1 C1 1.415(5) 6_575 ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C3 1.377(5) 6_575 ?
C3 H3 0.9500 . ?
C4 Si1 1.870(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.868(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.870(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O1 1.461(4) . ?
C7 C8 1.539(6) . ?
C7 C8 1.539(6) 6_575 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 O1 1.462(4) . ?
C10 C9 1.524(6) 6_575 ?
C10 C9 1.524(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.408(6) . ?
C11 C11 1.430(8) 6_575 ?
C11 Cr01 2.325(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(6) . ?
C12 Cr01 2.248(12) . ?
C12 H12 0.9500 . ?
C13 C12 1.406(6) 6_575 ?
C13 Cr01 2.208(9) . ?
C13 H13 0.9500 . ?
N1 Si1 1.724(2) . ?
N1 Cr01 1.9721(19) . ?
O1 Cr01 2.101(2) . ?
Cr01 N1 1.9721(19) 6_575 ?
Cr01 C12 2.248(12) 6_575 ?
Cr01 C13B 2.250(12) . ?
Cr01 C11B 2.277(5) . ?
Cr01 C11B 2.277(5) 6_575 ?
Cr01 C12B 2.282(15) . ?
Cr01 C12B 2.282(15) 6_575 ?
C11B C11B 1.390(11) 6_575 ?
C11B C12B 1.412(11) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.388(8) . ?
C12B H12B 0.9500 . ?
C13B C12B 1.388(8) 6_575 ?
C13B H13B 0.9500 . ?
C9 C8 1.516(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 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
C2 C1 N1 125.4(2) . . ?
C2 C1 C1 119.03(14) . 6_575 ?
N1 C1 C1 115.53(12) . 6_575 ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C3 C3 C2 120.04(14) 6_575 . ?
C3 C3 H3 120.0 6_575 . ?
C2 C3 H3 120.0 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 104.3(3) . . ?
O1 C7 C8 104.3(3) . 6_575 ?
C8 C7 C8 25.3(5) . 6_575 ?
O1 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
C8 C7 H7A 87.9 6_575 . ?
O1 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C8 C7 H7B 131.2 6_575 . ?
H7A C7 H7B 108.9 . . ?
O1 C10 C9 104.2(3) . 6_575 ?
O1 C10 C9 104.2(3) . . ?
C9 C10 C9 29.1(4) 6_575 . ?
O1 C10 H10A 110.9 . . ?
C9 C10 H10A 84.4 6_575 . ?
C9 C10 H10A 110.9 . . ?
O1 C10 H10B 110.9 . . ?
C9 C10 H10B 133.8 6_575 . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C12 C11 C11 108.3(4) . 6_575 ?
C12 C11 Cr01 69.1(6) . . ?
C11 C11 Cr01 72.08(9) 6_575 . ?
C12 C11 H11 125.8 . . ?
C11 C11 H11 125.8 6_575 . ?
Cr01 C11 H11 124.5 . . ?
C13 C12 C11 106.3(8) . . ?
C13 C12 Cr01 70.1(6) . . ?
C11 C12 Cr01 75.0(5) . . ?
C13 C12 H12 126.9 . . ?
C11 C12 H12 126.9 . . ?
Cr01 C12 H12 120.0 . . ?
C12 C13 C12 110.8(10) 6_575 . ?
C12 C13 Cr01 73.2(6) 6_575 . ?
C12 C13 Cr01 73.2(6) . . ?
C12 C13 H13 124.6 6_575 . ?
C12 C13 H13 124.6 . . ?
Cr01 C13 H13 120.7 . . ?
C1 N1 Si1 123.05(15) . . ?
C1 N1 Cr01 108.90(14) . . ?
Si1 N1 Cr01 127.58(10) . . ?
C7 O1 C10 109.4(2) . . ?
C7 O1 Cr01 128.9(2) . . ?
C10 O1 Cr01 121.77(18) . . ?
N1 Si1 C5 112.32(12) . . ?
N1 Si1 C4 113.08(13) . . ?
C5 Si1 C4 108.04(14) . . ?
N1 Si1 C6 109.34(10) . . ?
C5 Si1 C6 106.13(13) . . ?
C4 Si1 C6 107.60(12) . . ?
N1 Cr01 N1 83.53(11) . 6_575 ?
N1 Cr01 O1 94.73(7) . . ?
N1 Cr01 O1 94.73(7) 6_575 . ?
N1 Cr01 C13 109.2(2) . . ?
N1 Cr01 C13 109.2(2) 6_575 . ?
O1 Cr01 C13 147.5(3) . . ?
N1 Cr01 C12 144.2(2) . . ?
N1 Cr01 C12 97.2(3) 6_575 . ?
O1 Cr01 C12 120.8(2) . . ?
C13 Cr01 C12 36.8(2) . . ?
N1 Cr01 C12 97.2(3) . 6_575 ?
N1 Cr01 C12 144.2(2) 6_575 6_575 ?
O1 Cr01 C12 120.8(2) . 6_575 ?
C13 Cr01 C12 36.8(2) . 6_575 ?
C12 Cr01 C12 62.0(5) . 6_575 ?
N1 Cr01 C13B 137.15(8) . . ?
N1 Cr01 C13B 137.15(9) 6_575 . ?
O1 Cr01 C13B 94.3(3) . . ?
C13 Cr01 C13B 53.3(4) . . ?
C12 Cr01 C13B 43.6(4) . . ?
C12 Cr01 C13B 43.6(4) 6_575 . ?
N1 Cr01 C11B 117.36(18) . . ?
N1 Cr01 C11B 93.04(18) 6_575 . ?
O1 Cr01 C11B 147.64(19) . . ?
C13 Cr01 C11B 18.43(16) . . ?
C12 Cr01 C11B 26.9(3) . . ?
C12 Cr01 C11B 54.7(3) 6_575 . ?
C13B Cr01 C11B 59.9(3) . . ?
N1 Cr01 C11B 93.04(18) . 6_575 ?
N1 Cr01 C11B 117.36(18) 6_575 6_575 ?
O1 Cr01 C11B 147.64(19) . 6_575 ?
C13 Cr01 C11B 18.43(16) . 6_575 ?
C12 Cr01 C11B 54.7(3) . 6_575 ?
C12 Cr01 C11B 26.9(3) 6_575 6_575 ?
C13B Cr01 C11B 59.9(3) . 6_575 ?
C11B Cr01 C11B 35.5(3) . 6_575 ?
N1 Cr01 C12B 152.0(3) . . ?
N1 Cr01 C12B 102.9(3) 6_575 . ?
O1 Cr01 C12B 111.6(3) . . ?
C13 Cr01 C12B 42.8(4) . . ?
C12 Cr01 C12B 10.1(4) . . ?
C12 Cr01 C12B 61.6(2) 6_575 . ?
C13B Cr01 C12B 35.7(2) . . ?
C11B Cr01 C12B 36.1(3) . . ?
C11B Cr01 C12B 59.6(3) 6_575 . ?
N1 Cr01 C12B 102.9(3) . 6_575 ?
N1 Cr01 C12B 152.0(3) 6_575 6_575 ?
O1 Cr01 C12B 111.6(3) . 6_575 ?
C13 Cr01 C12B 42.8(4) . 6_575 ?
C12 Cr01 C12B 61.6(2) . 6_575 ?
C12 Cr01 C12B 10.1(4) 6_575 6_575 ?
C13B Cr01 C12B 35.7(2) . 6_575 ?
C11B Cr01 C12B 59.6(3) . 6_575 ?
C11B Cr01 C12B 36.1(3) 6_575 6_575 ?
C12B Cr01 C12B 59.3(5) . 6_575 ?
N1 Cr01 C11 155.59(11) . . ?
N1 Cr01 C11 120.05(11) 6_575 . ?
O1 Cr01 C11 89.77(18) . . ?
C13 Cr01 C11 59.5(3) . . ?
C12 Cr01 C11 35.82(17) . . ?
C12 Cr01 C11 60.4(3) 6_575 . ?
C13B Cr01 C11 18.46(12) . . ?
C11B Cr01 C11 59.4(2) . . ?
C11B Cr01 C11 71.3(2) 6_575 . ?
C12B Cr01 C11 25.9(3) . . ?
C12B Cr01 C11 53.5(3) 6_575 . ?
C11B C11B C12B 107.9(4) 6_575 . ?
C11B C11B Cr01 72.24(14) 6_575 . ?
C12B C11B Cr01 72.1(7) . . ?
C11B C11B H11B 126.1 6_575 . ?
C12B C11B H11B 126.1 . . ?
Cr01 C11B H11B 121.3 . . ?
C13B C12B C11B 107.7(8) . . ?
C13B C12B Cr01 70.9(8) . . ?
C11B C12B Cr01 71.8(6) . . ?
C13B C12B H12B 126.2 . . ?
C11B C12B H12B 126.2 . . ?
Cr01 C12B H12B 122.8 . . ?
C12B C13B C12B 108.8(11) . 6_575 ?
C12B C13B Cr01 73.4(8) . . ?
C12B C13B Cr01 73.4(8) 6_575 . ?
C12B C13B H13B 125.6 . . ?
C12B C13B H13B 125.6 6_575 . ?
Cr01 C13B H13B 119.4 . . ?
C8 C9 C10 101.2(4) . . ?
C8 C9 H9A 111.5 . . ?
C10 C9 H9A 111.5 . . ?
C8 C9 H9B 111.5 . . ?
C10 C9 H9B 111.5 . . ?
H9A C9 H9B 109.3 . . ?
C9 C8 C7 100.7(4) . . ?
C9 C8 H8A 111.6 . . ?
C7 C8 H8A 111.6 . . ?
C9 C8 H8B 111.6 . . ?
C7 C8 H8B 111.6 . . ?
H8A C8 H8B 109.4 . . ?

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 C1 C2 C3 178.7(2) . . . . ?
C1 C1 C2 C3 -0.8(3) 6_575 . . . ?
C1 C2 C3 C3 0.8(3) . . . 6_575 ?
C11 C11 C12 C13 -1.8(11) 6_575 . . . ?
Cr01 C11 C12 C13 -63.5(8) . . . . ?
C11 C11 C12 Cr01 61.8(3) 6_575 . . . ?
C11 C12 C13 C12 2.9(18) . . . 6_575 ?
Cr01 C12 C13 C12 -64.0(10) . . . 6_575 ?
C11 C12 C13 Cr01 66.9(8) . . . . ?
C2 C1 N1 Si1 -11.5(3) . . . . ?
C1 C1 N1 Si1 168.00(9) 6_575 . . . ?
C2 C1 N1 Cr01 161.18(18) . . . . ?
C1 C1 N1 Cr01 -19.31(13) 6_575 . . . ?
C8 C7 O1 C10 13.1(2) . . . . ?
C8 C7 O1 C10 -13.1(2) 6_575 . . . ?
C8 C7 O1 Cr01 -166.9(2) . . . . ?
C8 C7 O1 Cr01 166.9(2) 6_575 . . . ?
C9 C10 O1 C7 -15.0(2) 6_575 . . . ?
C9 C10 O1 C7 15.0(2) . . . . ?
C9 C10 O1 Cr01 165.0(2) 6_575 . . . ?
C9 C10 O1 Cr01 -165.0(2) . . . . ?
C1 N1 Si1 C5 -47.7(2) . . . . ?
Cr01 N1 Si1 C5 141.03(14) . . . . ?
C1 N1 Si1 C4 74.89(19) . . . . ?
Cr01 N1 Si1 C4 -96.37(15) . . . . ?
C1 N1 Si1 C6 -165.26(17) . . . . ?
Cr01 N1 Si1 C6 23.49(17) . . . . ?
C1 N1 Cr01 N1 23.58(16) . . . 6_575 ?
Si1 N1 Cr01 N1 -164.16(8) . . . 6_575 ?
C1 N1 Cr01 O1 117.82(13) . . . . ?
Si1 N1 Cr01 O1 -69.92(13) . . . . ?
C1 N1 Cr01 C13 -84.5(3) . . . . ?
Si1 N1 Cr01 C13 87.8(3) . . . . ?
C1 N1 Cr01 C12 -69.7(5) . . . . ?
Si1 N1 Cr01 C12 102.5(5) . . . . ?
C1 N1 Cr01 C12 -120.3(2) . . . 6_575 ?
Si1 N1 Cr01 C12 51.9(2) . . . 6_575 ?
C1 N1 Cr01 C13B -140.7(5) . . . . ?
Si1 N1 Cr01 C13B 31.5(5) . . . . ?
C1 N1 Cr01 C11B -66.5(2) . . . . ?
Si1 N1 Cr01 C11B 105.8(2) . . . . ?
C1 N1 Cr01 C11B -93.6(2) . . . 6_575 ?
Si1 N1 Cr01 C11B 78.6(2) . . . 6_575 ?
C1 N1 Cr01 C12B -81.9(6) . . . . ?
Si1 N1 Cr01 C12B 90.4(6) . . . . ?
C1 N1 Cr01 C12B -128.7(3) . . . 6_575 ?
Si1 N1 Cr01 C12B 43.5(3) . . . 6_575 ?
C1 N1 Cr01 C11 -142.2(4) . . . . ?
Si1 N1 Cr01 C11 30.0(5) . . . . ?
C7 O1 Cr01 N1 138.06(6) . . . . ?
C10 O1 Cr01 N1 -41.94(6) . . . . ?
C7 O1 Cr01 N1 -138.06(6) . . . 6_575 ?
C10 O1 Cr01 N1 41.94(6) . . . 6_575 ?
C7 O1 Cr01 C13 0.000(2) . . . . ?
C10 O1 Cr01 C13 180.000(2) . . . . ?
C7 O1 Cr01 C12 -36.8(3) . . . . ?
C10 O1 Cr01 C12 143.2(3) . . . . ?
C7 O1 Cr01 C12 36.8(3) . . . 6_575 ?
C10 O1 Cr01 C12 -143.2(3) . . . 6_575 ?
C7 O1 Cr01 C13B 0.000(1) . . . . ?
C10 O1 Cr01 C13B 180.000(1) . . . . ?
C7 O1 Cr01 C11B -34.8(3) . . . . ?
C10 O1 Cr01 C11B 145.2(3) . . . . ?
C7 O1 Cr01 C11B 34.8(3) . . . 6_575 ?
C10 O1 Cr01 C11B -145.2(3) . . . 6_575 ?
C7 O1 Cr01 C12B -32.1(3) . . . . ?
C10 O1 Cr01 C12B 147.9(3) . . . . ?
C7 O1 Cr01 C12B 32.1(3) . . . 6_575 ?
C10 O1 Cr01 C12B -147.9(3) . . . 6_575 ?
C7 O1 Cr01 C11 -17.92(9) . . . . ?
C10 O1 Cr01 C11 162.08(9) . . . . ?
C12 C13 Cr01 N1 -75.9(6) 6_575 . . . ?
C12 C13 Cr01 N1 165.5(5) . . . . ?
C12 C13 Cr01 N1 -165.5(5) 6_575 . . 6_575 ?
C12 C13 Cr01 N1 75.9(6) . . . 6_575 ?
C12 C13 Cr01 O1 59.3(5) 6_575 . . . ?
C12 C13 Cr01 O1 -59.3(5) . . . . ?
C12 C13 Cr01 C12 118.6(11) 6_575 . . . ?
C12 C13 Cr01 C12 -118.6(11) . . . 6_575 ?
C12 C13 Cr01 C13B 59.3(5) 6_575 . . . ?
C12 C13 Cr01 C13B -59.3(5) . . . . ?
C12 C13 Cr01 C11B 164.5(16) 6_575 . . . ?
C12 C13 Cr01 C11B 45.9(10) . . . . ?
C12 C13 Cr01 C11B -45.9(10) 6_575 . . 6_575 ?
C12 C13 Cr01 C11B -164.5(16) . . . 6_575 ?
C12 C13 Cr01 C12B 106.0(7) 6_575 . . . ?
C12 C13 Cr01 C12B -12.6(7) . . . . ?
C12 C13 Cr01 C12B 12.6(7) 6_575 . . 6_575 ?
C12 C13 Cr01 C12B -106.0(7) . . . 6_575 ?
C12 C13 Cr01 C11 80.2(6) 6_575 . . . ?
C12 C13 Cr01 C11 -38.4(5) . . . . ?
C13 C12 Cr01 N1 -23.7(9) . . . . ?
C11 C12 Cr01 N1 -137.7(3) . . . . ?
C13 C12 Cr01 N1 -112.6(6) . . . 6_575 ?
C11 C12 Cr01 N1 133.5(4) . . . 6_575 ?
C13 C12 Cr01 O1 147.5(5) . . . . ?
C11 C12 Cr01 O1 33.6(6) . . . . ?
C11 C12 Cr01 C13 -113.9(9) . . . . ?
C13 C12 Cr01 C12 36.5(6) . . . 6_575 ?
C11 C12 Cr01 C12 -77.4(4) . . . 6_575 ?
C13 C12 Cr01 C13B 87.5(7) . . . . ?
C11 C12 Cr01 C13B -26.4(5) . . . . ?
C13 C12 Cr01 C11B -30.1(5) . . . . ?
C11 C12 Cr01 C11B -144.0(10) . . . . ?
C13 C12 Cr01 C11B 6.0(6) . . . 6_575 ?
C11 C12 Cr01 C11B -107.9(6) . . . 6_575 ?
C13 C12 Cr01 C12B 122(3) . . . . ?
C11 C12 Cr01 C12B 8(2) . . . . ?
C13 C12 Cr01 C12B 48.0(6) . . . 6_575 ?
C11 C12 Cr01 C12B -65.9(5) . . . 6_575 ?
C13 C12 Cr01 C11 113.9(9) . . . . ?
C12 C11 Cr01 N1 107.4(5) . . . . ?
C11 C11 Cr01 N1 -11.1(3) 6_575 . . . ?
C12 C11 Cr01 N1 -56.3(5) . . . 6_575 ?
C11 C11 Cr01 N1 -174.74(16) 6_575 . . 6_575 ?
C12 C11 Cr01 O1 -151.6(5) . . . . ?
C11 C11 Cr01 O1 89.93(6) 6_575 . . . ?
C12 C11 Cr01 C13 39.4(5) . . . . ?
C11 C11 Cr01 C13 -79.02(15) 6_575 . . . ?
C11 C11 Cr01 C12 -118.5(5) 6_575 . . . ?
C12 C11 Cr01 C12 82.2(7) . . . 6_575 ?
C11 C11 Cr01 C12 -36.3(2) 6_575 . . 6_575 ?
C12 C11 Cr01 C13B 104.1(14) . . . . ?
C11 C11 Cr01 C13B -14.4(12) 6_575 . . . ?
C12 C11 Cr01 C11B 18.0(5) . . . . ?
C11 C11 Cr01 C11B -100.45(18) 6_575 . . . ?
C12 C11 Cr01 C11B 55.1(5) . . . 6_575 ?
C11 C11 Cr01 C11B -63.37(17) 6_575 . . 6_575 ?
C12 C11 Cr01 C12B -3.2(9) . . . . ?
C11 C11 Cr01 C12B -121.6(6) 6_575 . . . ?
C12 C11 Cr01 C12B 90.9(5) . . . 6_575 ?
C11 C11 Cr01 C12B -27.5(4) 6_575 . . 6_575 ?
N1 Cr01 C11B C11B -51.56(8) . . . 6_575 ?
N1 Cr01 C11B C11B -135.84(9) 6_575 . . 6_575 ?
O1 Cr01 C11B C11B 120.4(3) . . . 6_575 ?
C13 Cr01 C11B C11B 15.9(13) . . . 6_575 ?
C12 Cr01 C11B C11B 124.3(7) . . . 6_575 ?
C12 Cr01 C11B C11B 27.3(3) 6_575 . . 6_575 ?
C13B Cr01 C11B C11B 79.30(17) . . . 6_575 ?
C12B Cr01 C11B C11B 116.2(5) . . . 6_575 ?
C12B Cr01 C11B C11B 37.8(3) 6_575 . . 6_575 ?
C11 Cr01 C11B C11B 100.71(15) . . . 6_575 ?
N1 Cr01 C11B C12B -167.8(5) . . . . ?
N1 Cr01 C11B C12B 107.9(5) 6_575 . . . ?
O1 Cr01 C11B C12B 4.1(6) . . . . ?
C13 Cr01 C11B C12B -100.3(14) . . . . ?
C12 Cr01 C11B C12B 8.0(9) . . . . ?
C12 Cr01 C11B C12B -89.0(5) 6_575 . . . ?
C13B Cr01 C11B C12B -36.9(5) . . . . ?
C11B Cr01 C11B C12B -116.2(5) 6_575 . . . ?
C12B Cr01 C11B C12B -78.5(7) 6_575 . . . ?
C11 Cr01 C11B C12B -15.5(5) . . . . ?
C11B C11B C12B C13B -1.6(12) 6_575 . . . ?
Cr01 C11B C12B C13B 62.2(10) . . . . ?
C11B C11B C12B Cr01 -63.8(3) 6_575 . . . ?
N1 Cr01 C12B C13B -93.3(6) . . . . ?
N1 Cr01 C12B C13B 166.0(5) 6_575 . . . ?
O1 Cr01 C12B C13B 65.5(6) . . . . ?
C13 Cr01 C12B C13B -89.7(7) . . . . ?
C12 Cr01 C12B C13B -138(3) . . . . ?
C12 Cr01 C12B C13B -48.8(6) 6_575 . . . ?
C11B Cr01 C12B C13B -116.9(8) . . . . ?
C11B Cr01 C12B C13B -79.7(7) 6_575 . . . ?
C12B Cr01 C12B C13B -37.5(6) 6_575 . . . ?
C11 Cr01 C12B C13B 31.2(5) . . . . ?
N1 Cr01 C12B C11B 23.5(9) . . . . ?
N1 Cr01 C12B C11B -77.1(5) 6_575 . . . ?
O1 Cr01 C12B C11B -177.6(4) . . . . ?
C13 Cr01 C12B C11B 27.2(5) . . . . ?
C12 Cr01 C12B C11B -21(2) . . . . ?
C12 Cr01 C12B C11B 68.1(5) 6_575 . . . ?
C13B Cr01 C12B C11B 116.9(8) . . . . ?
C11B Cr01 C12B C11B 37.2(4) 6_575 . . . ?
C12B Cr01 C12B C11B 79.4(5) 6_575 . . . ?
C11 Cr01 C12B C11B 148.1(9) . . . . ?
C11B C12B C13B C12B 3(2) . . . 6_575 ?
Cr01 C12B C13B C12B 65.4(12) . . . 6_575 ?
C11B C12B C13B Cr01 -62.8(9) . . . . ?
N1 Cr01 C13B C12B 136.4(5) . . . . ?
N1 Cr01 C13B C12B -20.3(8) 6_575 . . . ?
O1 Cr01 C13B C12B -122.0(6) . . . . ?
C13 Cr01 C13B C12B 58.0(6) . . . . ?
C12 Cr01 C13B C12B 9.8(7) . . . . ?
C12 Cr01 C13B C12B 106.3(7) 6_575 . . . ?
C11B Cr01 C13B C12B 37.4(5) . . . . ?
C11B Cr01 C13B C12B 78.7(6) 6_575 . . . ?
C12B Cr01 C13B C12B 116.1(11) 6_575 . . . ?
C11 Cr01 C13B C12B -45.6(10) . . . . ?
N1 Cr01 C13B C12B 20.3(8) . . . 6_575 ?
N1 Cr01 C13B C12B -136.4(5) 6_575 . . 6_575 ?
O1 Cr01 C13B C12B 122.0(6) . . . 6_575 ?
C13 Cr01 C13B C12B -58.0(6) . . . 6_575 ?
C12 Cr01 C13B C12B -106.3(7) . . . 6_575 ?
C12 Cr01 C13B C12B -9.8(7) 6_575 . . 6_575 ?
C11B Cr01 C13B C12B -78.7(6) . . . 6_575 ?
C11B Cr01 C13B C12B -37.4(5) 6_575 . . 6_575 ?
C12B Cr01 C13B C12B -116.1(11) . . . 6_575 ?
C11 Cr01 C13B C12B -161.7(15) . . . 6_575 ?
O1 C10 C9 C8 -37.3(4) . . . . ?
C9 C10 C9 C8 56.5(4) 6_575 . . . ?
C10 C9 C8 C7 44.3(4) . . . . ?
O1 C7 C8 C9 -35.8(4) . . . . ?
C8 C7 C8 C9 57.4(3) 6_575 . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.73
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 1001249'
#######################################################################
#
#                 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_5_Np_Cl_ks167

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H31 Cl Cr N2'
_chemical_formula_weight         398.93

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b n a'

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

_cell_length_a                   13.5642(10)
_cell_length_b                   16.8668(13)
_cell_length_c                   18.2940(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4185.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4781
_cell_measurement_theta_min      2.9455
_cell_measurement_theta_max      28.200

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23860
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         28.71
_reflns_number_total             5426
_reflns_number_gt                3888
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0392P)²+2.3725P] 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         5426
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002

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 0.11039(14) 0.11083(12) 0.78777(9) 0.0192(4) Uani 1 1 d . . .
C2 C 0.07625(16) 0.18345(13) 0.81781(11) 0.0262(4) Uani 1 1 d . . .
H2 H 0.0472 0.2222 0.7869 0.031 Uiso 1 1 calc R . .
C3 C 0.08521(17) 0.19778(14) 0.89139(11) 0.0327(5) Uani 1 1 d . . .
H3 H 0.0627 0.2467 0.9109 0.039 Uiso 1 1 calc R . .
C4 C 0.12730(17) 0.14097(14) 0.93827(11) 0.0317(5) Uani 1 1 d . . .
H4 H 0.1322 0.1518 0.9891 0.038 Uiso 1 1 calc R . .
C5 C 0.16114(15) 0.07052(13) 0.91163(10) 0.0233(4) Uani 1 1 d . . .
H5 H 0.1892 0.0327 0.9440 0.028 Uiso 1 1 calc R . .
C6 C 0.15466(13) 0.05315(12) 0.83551(9) 0.0181(4) Uani 1 1 d . . .
C7 C 0.25497(15) -0.06567(12) 0.84270(10) 0.0228(4) Uani 1 1 d . . .
H7A H 0.2839 -0.0355 0.8839 0.027 Uiso 1 1 calc R . .
H7B H 0.3101 -0.0817 0.8105 0.027 Uiso 1 1 calc R . .
C8 C 0.20874(19) -0.14185(13) 0.87431(11) 0.0335(5) Uani 1 1 d . . .
C9 C 0.1915(2) -0.20393(14) 0.81445(12) 0.0403(6) Uani 1 1 d . . .
H9A H 0.2535 -0.2143 0.7888 0.060 Uiso 1 1 calc R . .
H9B H 0.1424 -0.1840 0.7797 0.060 Uiso 1 1 calc R . .
H9C H 0.1674 -0.2531 0.8367 0.060 Uiso 1 1 calc R . .
C10 C 0.2876(3) -0.17494(15) 0.92676(13) 0.0588(9) Uani 1 1 d . . .
H10A H 0.3488 -0.1846 0.8997 0.088 Uiso 1 1 calc R . .
H10B H 0.2641 -0.2248 0.9481 0.088 Uiso 1 1 calc R . .
H10C H 0.3000 -0.1365 0.9658 0.088 Uiso 1 1 calc R . .
C11 C 0.1122(2) -0.12604(17) 0.91414(14) 0.0516(8) Uani 1 1 d . . .
H11A H 0.1230 -0.0862 0.9523 0.077 Uiso 1 1 calc R . .
H11B H 0.0885 -0.1753 0.9364 0.077 Uiso 1 1 calc R . .
H11C H 0.0631 -0.1064 0.8793 0.077 Uiso 1 1 calc R . .
C12 C 0.07764(15) 0.14809(12) 0.66183(10) 0.0215(4) Uani 1 1 d . . .
H12A H 0.1210 0.1442 0.6184 0.026 Uiso 1 1 calc R . .
H12B H 0.0867 0.2017 0.6828 0.026 Uiso 1 1 calc R . .
C13 C -0.03063(16) 0.14066(12) 0.63571(10) 0.0246(4) Uani 1 1 d . . .
C14 C -0.10027(16) 0.12309(14) 0.69911(11) 0.0308(5) Uani 1 1 d . . .
H14A H -0.0937 0.1645 0.7363 0.046 Uiso 1 1 calc R . .
H14B H -0.0835 0.0716 0.7206 0.046 Uiso 1 1 calc R . .
H14C H -0.1683 0.1219 0.6812 0.046 Uiso 1 1 calc R . .
C15 C -0.04105(16) 0.07590(13) 0.57753(10) 0.0271(5) Uani 1 1 d . . .
H15A H 0.0032 0.0875 0.5365 0.041 Uiso 1 1 calc R . .
H15B H -0.1093 0.0744 0.5600 0.041 Uiso 1 1 calc R . .
H15C H -0.0237 0.0244 0.5988 0.041 Uiso 1 1 calc R . .
C16 C -0.0580(2) 0.22055(14) 0.60151(14) 0.0443(7) Uani 1 1 d . . .
H16A H -0.0516 0.2625 0.6383 0.066 Uiso 1 1 calc R . .
H16B H -0.1262 0.2186 0.5839 0.066 Uiso 1 1 calc R . .
H16C H -0.0138 0.2317 0.5604 0.066 Uiso 1 1 calc R . .
C17 C 0.31905(16) -0.03754(17) 0.66222(11) 0.0360(6) Uani 1 1 d . . .
H17 H 0.3723 -0.0339 0.6958 0.043 Uiso 1 1 calc R . .
C18 C 0.26638(17) -0.10636(15) 0.64549(11) 0.0320(5) Uani 1 1 d . . .
H18 H 0.2772 -0.1575 0.6658 0.038 Uiso 1 1 calc R . .
C19 C 0.19443(16) -0.08642(13) 0.59308(10) 0.0236(4) Uani 1 1 d . . .
H19 H 0.1482 -0.1219 0.5718 0.028 Uiso 1 1 calc R . .
C20 C 0.20278(15) -0.00522(13) 0.57775(10) 0.0231(4) Uani 1 1 d . . .
H20 H 0.1634 0.0239 0.5442 0.028 Uiso 1 1 calc R . .
C21 C 0.28008(16) 0.02546(15) 0.62102(11) 0.0311(5) Uani 1 1 d . . .
H21 H 0.3018 0.0790 0.6221 0.037 Uiso 1 1 calc R . .
N001 N 0.11165(12) 0.08994(10) 0.71596(8) 0.0177(3) Uani 1 1 d . . .
N002 N 0.19205(11) -0.01134(10) 0.80136(8) 0.0174(3) Uani 1 1 d . . .
Cl01 Cl 0.01762(3) -0.08580(3) 0.70776(2) 0.02239(11) Uani 1 1 d . . .
Cr01 Cr 0.16271(2) -0.016353(19) 0.697092(14) 0.01655(8) Uani 1 1 d . . .


_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
C1 N001 1.360(2) . ?
C1 C2 1.420(3) . ?
C1 C6 1.439(3) . ?
C2 C3 1.373(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.426(2) . ?
C5 H5 0.9500 . ?
C6 N002 1.353(2) . ?
C7 N002 1.463(2) . ?
C7 C8 1.542(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.522(4) . ?
C8 C9 1.533(3) . ?
C8 C10 1.541(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N001 1.468(2) . ?
C12 C13 1.549(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(3) . ?
C13 C16 1.531(3) . ?
C13 C15 1.532(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.397(4) . ?
C17 C21 1.406(3) . ?
C17 Cr01 2.243(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(3) . ?
C18 Cr01 2.274(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(3) . ?
C19 Cr01 2.2808(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.412(3) . ?
C20 Cr01 2.2577(18) . ?
C20 H20 0.9500 . ?
C21 Cr01 2.229(2) . ?
C21 H21 0.9500 . ?
N001 Cr01 1.9527(17) . ?
N002 Cr01 1.9503(14) . ?
Cl01 Cr01 2.2985(6) . ?

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
N001 C1 C2 126.96(18) . . ?
N001 C1 C6 113.95(17) . . ?
C2 C1 C6 118.98(16) . . ?
C3 C2 C1 120.16(19) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.80(18) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.48(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N002 C6 C5 126.38(18) . . ?
N002 C6 C1 114.82(15) . . ?
C5 C6 C1 118.66(18) . . ?
N002 C7 C8 118.59(18) . . ?
N002 C7 H7A 107.7 . . ?
C8 C7 H7A 107.7 . . ?
N002 C7 H7B 107.7 . . ?
C8 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C11 C8 C9 109.3(2) . . ?
C11 C8 C10 111.2(2) . . ?
C9 C8 C10 107.7(2) . . ?
C11 C8 C7 112.5(2) . . ?
C9 C8 C7 111.31(17) . . ?
C10 C8 C7 104.7(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N001 C12 C13 116.86(16) . . ?
N001 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
N001 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 C16 109.4(2) . . ?
C14 C13 C15 109.43(18) . . ?
C16 C13 C15 108.74(16) . . ?
C14 C13 C12 111.61(15) . . ?
C16 C13 C12 106.55(18) . . ?
C15 C13 C12 111.07(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C21 108.56(19) . . ?
C18 C17 Cr01 73.22(12) . . ?
C21 C17 Cr01 71.13(12) . . ?
C18 C17 H17 125.7 . . ?
C21 C17 H17 125.7 . . ?
Cr01 C17 H17 121.6 . . ?
C17 C18 C19 107.8(2) . . ?
C17 C18 Cr01 70.77(13) . . ?
C19 C18 Cr01 72.23(12) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Cr01 C18 H18 122.6 . . ?
C20 C19 C18 108.3(2) . . ?
C20 C19 Cr01 71.10(11) . . ?
C18 C19 Cr01 71.74(11) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Cr01 C19 H19 122.9 . . ?
C19 C20 C21 107.80(19) . . ?
C19 C20 Cr01 72.90(10) . . ?
C21 C20 Cr01 70.56(11) . . ?
C19 C20 H20 126.1 . . ?
C21 C20 H20 126.1 . . ?
Cr01 C20 H20 122.1 . . ?
C17 C21 C20 107.6(2) . . ?
C17 C21 Cr01 72.22(12) . . ?
C20 C21 Cr01 72.77(11) . . ?
C17 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
Cr01 C21 H21 120.6 . . ?
C1 N001 C12 118.32(16) . . ?
C1 N001 Cr01 114.39(13) . . ?
C12 N001 Cr01 127.28(12) . . ?
C6 N002 C7 118.91(15) . . ?
C6 N002 Cr01 114.21(12) . . ?
C7 N002 Cr01 126.69(12) . . ?
N002 Cr01 N001 81.93(6) . . ?
N002 Cr01 C21 116.82(7) . . ?
N001 Cr01 C21 94.19(8) . . ?
N002 Cr01 C17 95.29(7) . . ?
N001 Cr01 C17 122.13(9) . . ?
C21 Cr01 C17 36.65(9) . . ?
N002 Cr01 C20 153.26(7) . . ?
N001 Cr01 C20 100.36(7) . . ?
C21 Cr01 C20 36.68(7) . . ?
C17 Cr01 C20 60.70(8) . . ?
N002 Cr01 C18 107.98(7) . . ?
N001 Cr01 C18 154.88(8) . . ?
C21 Cr01 C18 60.69(9) . . ?
C17 Cr01 C18 36.02(9) . . ?
C20 Cr01 C18 60.35(8) . . ?
N002 Cr01 C19 143.12(7) . . ?
N001 Cr01 C19 133.64(7) . . ?
C21 Cr01 C19 60.55(8) . . ?
C17 Cr01 C19 60.12(8) . . ?
C20 Cr01 C19 36.00(7) . . ?
C18 Cr01 C19 36.03(7) . . ?
N002 Cr01 Cl01 96.53(5) . . ?
N001 Cr01 Cl01 98.58(5) . . ?
C21 Cr01 Cl01 145.67(6) . . ?
C17 Cr01 Cl01 138.80(7) . . ?
C20 Cr01 Cl01 109.31(5) . . ?
C18 Cr01 Cl01 102.97(7) . . ?
C19 Cr01 Cl01 88.19(6) . . ?

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
N001 C1 C2 C3 -176.1(2) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 N002 174.5(2) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
N001 C1 C6 N002 1.3(3) . . . . ?
C2 C1 C6 N002 -174.95(18) . . . . ?
N001 C1 C6 C5 177.35(17) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
N002 C7 C8 C11 -47.5(2) . . . . ?
N002 C7 C8 C9 75.5(2) . . . . ?
N002 C7 C8 C10 -168.46(18) . . . . ?
N001 C12 C13 C14 42.2(2) . . . . ?
N001 C12 C13 C16 161.50(18) . . . . ?
N001 C12 C13 C15 -80.2(2) . . . . ?
C21 C17 C18 C19 0.4(2) . . . . ?
Cr01 C17 C18 C19 63.18(14) . . . . ?
C21 C17 C18 Cr01 -62.77(14) . . . . ?
C17 C18 C19 C20 -0.1(2) . . . . ?
Cr01 C18 C19 C20 62.10(13) . . . . ?
C17 C18 C19 Cr01 -62.24(14) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
Cr01 C19 C20 C21 62.32(13) . . . . ?
C18 C19 C20 Cr01 -62.51(13) . . . . ?
C18 C17 C21 C20 -0.5(2) . . . . ?
Cr01 C17 C21 C20 -64.64(13) . . . . ?
C18 C17 C21 Cr01 64.11(14) . . . . ?
C19 C20 C21 C17 0.4(2) . . . . ?
Cr01 C20 C21 C17 64.28(14) . . . . ?
C19 C20 C21 Cr01 -63.84(13) . . . . ?
C2 C1 N001 C12 2.2(3) . . . . ?
C6 C1 N001 C12 -173.79(16) . . . . ?
C2 C1 N001 Cr01 -179.08(17) . . . . ?
C6 C1 N001 Cr01 5.0(2) . . . . ?
C13 C12 N001 C1 -96.8(2) . . . . ?
C13 C12 N001 Cr01 84.6(2) . . . . ?
C5 C6 N002 C7 -7.4(3) . . . . ?
C1 C6 N002 C7 168.30(17) . . . . ?
C5 C6 N002 Cr01 177.33(16) . . . . ?
C1 C6 N002 Cr01 -7.0(2) . . . . ?
C8 C7 N002 C6 98.4(2) . . . . ?
C8 C7 N002 Cr01 -86.9(2) . . . . ?
C6 N002 Cr01 N001 7.60(13) . . . . ?
C7 N002 Cr01 N001 -167.28(17) . . . . ?
C6 N002 Cr01 C21 98.24(15) . . . . ?
C7 N002 Cr01 C21 -76.65(18) . . . . ?
C6 N002 Cr01 C17 129.36(15) . . . . ?
C7 N002 Cr01 C17 -45.53(18) . . . . ?
C6 N002 Cr01 C20 104.64(19) . . . . ?
C7 N002 Cr01 C20 -70.2(2) . . . . ?
C6 N002 Cr01 C18 163.87(14) . . . . ?
C7 N002 Cr01 C18 -11.01(18) . . . . ?
C6 N002 Cr01 C19 174.11(13) . . . . ?
C7 N002 Cr01 C19 -0.8(2) . . . . ?
C6 N002 Cr01 Cl01 -90.19(13) . . . . ?
C7 N002 Cr01 Cl01 94.93(16) . . . . ?
C1 N001 Cr01 N002 -6.87(13) . . . . ?
C12 N001 Cr01 N002 171.76(16) . . . . ?
C1 N001 Cr01 C21 -123.39(14) . . . . ?
C12 N001 Cr01 C21 55.24(16) . . . . ?
C1 N001 Cr01 C17 -98.07(14) . . . . ?
C12 N001 Cr01 C17 80.56(17) . . . . ?
C1 N001 Cr01 C20 -159.86(13) . . . . ?
C12 N001 Cr01 C20 18.77(17) . . . . ?
C1 N001 Cr01 C18 -122.49(18) . . . . ?
C12 N001 Cr01 C18 56.1(2) . . . . ?
C1 N001 Cr01 C19 -175.71(13) . . . . ?
C12 N001 Cr01 C19 2.9(2) . . . . ?
C1 N001 Cr01 Cl01 88.57(13) . . . . ?
C12 N001 Cr01 Cl01 -92.80(15) . . . . ?
C17 C21 Cr01 N002 59.57(15) . . . . ?
C20 C21 Cr01 N002 175.18(12) . . . . ?
C17 C21 Cr01 N001 142.65(13) . . . . ?
C20 C21 Cr01 N001 -101.74(13) . . . . ?
C20 C21 Cr01 C17 115.61(19) . . . . ?
C17 C21 Cr01 C20 -115.61(19) . . . . ?
C17 C21 Cr01 C18 -36.92(13) . . . . ?
C20 C21 Cr01 C18 78.70(14) . . . . ?
C17 C21 Cr01 C19 -78.49(14) . . . . ?
C20 C21 Cr01 C19 37.12(12) . . . . ?
C17 C21 Cr01 Cl01 -105.48(15) . . . . ?
C20 C21 Cr01 Cl01 10.1(2) . . . . ?
C18 C17 Cr01 N002 113.58(13) . . . . ?
C21 C17 Cr01 N002 -129.39(13) . . . . ?
C18 C17 Cr01 N001 -162.64(11) . . . . ?
C21 C17 Cr01 N001 -45.61(15) . . . . ?
C18 C17 Cr01 C21 -117.03(18) . . . . ?
C18 C17 Cr01 C20 -78.89(13) . . . . ?
C21 C17 Cr01 C20 38.14(12) . . . . ?
C21 C17 Cr01 C18 117.03(18) . . . . ?
C18 C17 Cr01 C19 -37.26(12) . . . . ?
C21 C17 Cr01 C19 79.77(13) . . . . ?
C18 C17 Cr01 Cl01 7.37(17) . . . . ?
C21 C17 Cr01 Cl01 124.40(13) . . . . ?
C19 C20 Cr01 N002 107.01(18) . . . . ?
C21 C20 Cr01 N002 -9.6(2) . . . . ?
C19 C20 Cr01 N001 -160.35(12) . . . . ?
C21 C20 Cr01 N001 83.05(14) . . . . ?
C19 C20 Cr01 C21 116.60(19) . . . . ?
C19 C20 Cr01 C17 78.49(14) . . . . ?
C21 C20 Cr01 C17 -38.11(14) . . . . ?
C19 C20 Cr01 C18 36.90(13) . . . . ?
C21 C20 Cr01 C18 -79.71(15) . . . . ?
C21 C20 Cr01 C19 -116.60(19) . . . . ?
C19 C20 Cr01 Cl01 -57.36(13) . . . . ?
C21 C20 Cr01 Cl01 -173.96(12) . . . . ?
C17 C18 Cr01 N002 -73.64(14) . . . . ?
C19 C18 Cr01 N002 169.55(13) . . . . ?
C17 C18 Cr01 N001 36.5(2) . . . . ?
C19 C18 Cr01 N001 -80.3(2) . . . . ?
C17 C18 Cr01 C21 37.57(13) . . . . ?
C19 C18 Cr01 C21 -79.24(14) . . . . ?
C19 C18 Cr01 C17 -116.81(19) . . . . ?
C17 C18 Cr01 C20 79.94(14) . . . . ?
C19 C18 Cr01 C20 -36.87(12) . . . . ?
C17 C18 Cr01 C19 116.81(19) . . . . ?
C17 C18 Cr01 Cl01 -175.03(12) . . . . ?
C19 C18 Cr01 Cl01 68.16(13) . . . . ?
C20 C19 Cr01 N002 -134.19(13) . . . . ?
C18 C19 Cr01 N002 -16.7(2) . . . . ?
C20 C19 Cr01 N001 27.19(17) . . . . ?
C18 C19 Cr01 N001 144.69(13) . . . . ?
C20 C19 Cr01 C21 -37.83(13) . . . . ?
C18 C19 Cr01 C21 79.66(15) . . . . ?
C20 C19 Cr01 C17 -80.25(14) . . . . ?
C18 C19 Cr01 C17 37.25(14) . . . . ?
C18 C19 Cr01 C20 117.49(19) . . . . ?
C20 C19 Cr01 C18 -117.49(19) . . . . ?
C20 C19 Cr01 Cl01 127.33(12) . . . . ?
C18 C19 Cr01 Cl01 -115.17(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.71
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 1001254'
#######################################################################
#
#                 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_6_Ph_Cl_ks229

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H19 Cl Cr N2'
_chemical_formula_weight         410.85

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.747(4)
_cell_length_b                   12.676(4)
_cell_length_c                   16.141(5)
_cell_angle_alpha                90.420(6)
_cell_angle_beta                 107.496(6)
_cell_angle_gamma                110.920(5)
_cell_volume                     1942.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.669
_cell_measurement_theta_max      22.57

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28907
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         22.64
_reflns_number_total             4962
_reflns_number_gt                4070
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1481P)²+39.8438P] 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         4962
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.1357
_refine_ls_wR_factor_ref         0.3480
_refine_ls_wR_factor_gt          0.3382
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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 -0.0890(12) 0.0469(10) 0.3437(8) 0.028(3) Uiso 1 1 d . . .
C2 C -0.1820(14) 0.0612(10) 0.3843(8) 0.036(3) Uani 1 1 d . . .
H2 H -0.2800 0.0375 0.3536 0.043 Uiso 1 1 calc R . .
C3 C -0.1255(14) 0.1107(10) 0.4701(7) 0.034(3) Uani 1 1 d . . .
H3 H -0.1867 0.1183 0.4997 0.040 Uiso 1 1 calc R . .
C4 C 0.0188(13) 0.1503(10) 0.5151(7) 0.032(3) Uani 1 1 d . . .
H4 H 0.0546 0.1851 0.5741 0.039 Uiso 1 1 calc R . .
C5 C 0.1092(13) 0.1390(10) 0.4739(7) 0.030(3) Uani 1 1 d . . .
H5 H 0.2077 0.1651 0.5038 0.036 Uiso 1 1 calc R . .
C6 C 0.0510(14) 0.0868(10) 0.3849(8) 0.032(3) Uani 1 1 d . . .
C7 C -0.2713(13) -0.0425(10) 0.2010(8) 0.034(3) Uani 1 1 d . . .
C8 C -0.3383(13) 0.0341(11) 0.1847(9) 0.038(3) Uani 1 1 d . . .
H8 H -0.2946 0.1090 0.2154 0.046 Uiso 1 1 calc R . .
C9 C -0.4678(16) -0.0010(13) 0.1239(10) 0.054(4) Uani 1 1 d . . .
H9 H -0.5145 0.0510 0.1120 0.064 Uiso 1 1 calc R . .
C10 C -0.5335(15) -0.1069(15) 0.0793(8) 0.054(4) Uani 1 1 d . . .
H10 H -0.6254 -0.1286 0.0381 0.065 Uiso 1 1 calc R . .
C11 C -0.4667(15) -0.1845(12) 0.0936(9) 0.048(4) Uani 1 1 d . . .
H11 H -0.5104 -0.2589 0.0620 0.058 Uiso 1 1 calc R . .
C12 C -0.3353(14) -0.1489(12) 0.1553(7) 0.041(3) Uani 1 1 d . . .
H12 H -0.2874 -0.2000 0.1664 0.049 Uiso 1 1 calc R . .
C13 C 0.2804(13) 0.1136(12) 0.3728(7) 0.033(3) Uani 1 1 d . . .
C14 C 0.3566(13) 0.2323(10) 0.3932(7) 0.032(3) Uani 1 1 d . . .
H14 H 0.3081 0.2830 0.3866 0.038 Uiso 1 1 calc R . .
C15 C 0.4973(14) 0.2732(13) 0.4218(9) 0.047(4) Uani 1 1 d . . .
H15 H 0.5475 0.3532 0.4350 0.057 Uiso 1 1 calc R . .
C16 C 0.5727(15) 0.2021(12) 0.4327(9) 0.045(3) Uani 1 1 d . . .
H16 H 0.6728 0.2330 0.4534 0.054 Uiso 1 1 calc R . .
C17 C 0.5002(15) 0.0871(13) 0.4131(8) 0.044(3) Uani 1 1 d . . .
H17 H 0.5503 0.0376 0.4204 0.053 Uiso 1 1 calc R . .
C18 C 0.3534(13) 0.0416(11) 0.3825(7) 0.033(3) Uani 1 1 d . . .
H18 H 0.3038 -0.0384 0.3685 0.040 Uiso 1 1 calc R . .
C19 C 0.1808(15) 0.0228(12) 0.1562(8) 0.042(3) Uani 1 1 d . . .
H19 H 0.2771 0.0347 0.1841 0.050 Uiso 1 1 calc R . .
C20 C 0.0703(18) -0.0798(13) 0.1103(9) 0.053(4) Uani 1 1 d . . .
H20 H 0.0797 -0.1505 0.1018 0.064 Uiso 1 1 calc R . .
C21 C -0.0541(14) -0.0605(12) 0.0797(9) 0.042(3) Uiso 1 1 d . . .
H21 H -0.1440 -0.1153 0.0471 0.051 Uiso 1 1 calc R . .
C22 C -0.0243(13) 0.0518(11) 0.1048(8) 0.038(3) Uiso 1 1 d . . .
H22 H -0.0897 0.0885 0.0923 0.046 Uiso 1 1 calc R . .
C23 C 0.1183(18) 0.1023(12) 0.1517(8) 0.050(4) Uani 1 1 d . . .
H23 H 0.1661 0.1797 0.1770 0.060 Uiso 1 1 calc R . .
C24 C -0.0606(15) 0.5568(10) 0.1174(8) 0.039(3) Uani 1 1 d . . .
C25 C -0.1308(15) 0.5809(11) 0.0332(7) 0.038(3) Uani 1 1 d . . .
H25 H -0.2303 0.5583 0.0119 0.045 Uiso 1 1 calc R . .
C26 C -0.0496(15) 0.6370(10) -0.0148(8) 0.039(3) Uani 1 1 d . . .
H26 H -0.0946 0.6527 -0.0709 0.046 Uiso 1 1 calc R . .
C27 C 0.0922(16) 0.6717(11) 0.0134(8) 0.043(3) Uani 1 1 d . . .
H27 H 0.1441 0.7089 -0.0235 0.052 Uiso 1 1 calc R . .
C28 C 0.1620(15) 0.6533(10) 0.0955(8) 0.036(3) Uani 1 1 d . . .
H28 H 0.2620 0.6807 0.1164 0.044 Uiso 1 1 calc R . .
C29 C 0.0846(15) 0.5940(10) 0.1477(7) 0.035(3) Uani 1 1 d . . .
C30 C -0.2749(14) 0.4564(11) 0.1536(7) 0.038(3) Uani 1 1 d . . .
C31 C -0.3566(15) 0.3402(12) 0.1492(9) 0.047(3) Uani 1 1 d . . .
H31 H -0.3145 0.2851 0.1557 0.056 Uiso 1 1 calc R . .
C32 C -0.4971(16) 0.3082(14) 0.1355(11) 0.059(4) Uani 1 1 d . . .
H32 H -0.5514 0.2297 0.1327 0.071 Uiso 1 1 calc R . .
C33 C -0.5627(17) 0.3819(15) 0.1258(10) 0.059(4) Uani 1 1 d . . .
H33 H -0.6612 0.3561 0.1159 0.071 Uiso 1 1 calc R . .
C34 C -0.4829(16) 0.4973(13) 0.1306(9) 0.052(4) Uani 1 1 d . . .
H34 H -0.5262 0.5515 0.1250 0.063 Uiso 1 1 calc R . .
C35 C -0.3438(15) 0.5314(13) 0.1433(8) 0.047(3) Uani 1 1 d . . .
H35 H -0.2910 0.6101 0.1451 0.056 Uiso 1 1 calc R . .
C36 C 0.2847(16) 0.6003(11) 0.2687(7) 0.041(3) Uani 1 1 d . . .
C37 C 0.3702(16) 0.7154(12) 0.2903(9) 0.048(4) Uani 1 1 d . . .
H37 H 0.3297 0.7714 0.2777 0.058 Uiso 1 1 calc R . .
C38 C 0.5131(16) 0.7483(13) 0.3298(10) 0.053(4) Uani 1 1 d . . .
H38 H 0.5704 0.8271 0.3442 0.063 Uiso 1 1 calc R . .
C39 C 0.5743(18) 0.6696(15) 0.3487(10) 0.059(4) Uani 1 1 d . . .
H39 H 0.6731 0.6927 0.3762 0.071 Uiso 1 1 calc R . .
C40 C 0.4861(16) 0.5527(14) 0.3261(10) 0.057(4) Uani 1 1 d . . .
H40 H 0.5262 0.4964 0.3375 0.068 Uiso 1 1 calc R . .
C41 C 0.3459(17) 0.5208(12) 0.2884(9) 0.050(4) Uani 1 1 d . . .
H41 H 0.2881 0.4420 0.2752 0.060 Uiso 1 1 calc R . .
C42 C 0.0677(14) 0.5894(11) 0.3924(8) 0.037(3) Uiso 1 1 d . . .
H42 H 0.1265 0.6664 0.3941 0.045 Uiso 1 1 calc R . .
C43 C 0.1145(16) 0.5000(15) 0.4194(8) 0.055(4) Uani 1 1 d . . .
H43 H 0.2094 0.5059 0.4428 0.066 Uiso 1 1 calc R . .
C44 C -0.0069(14) 0.4009(12) 0.4046(9) 0.041(3) Uiso 1 1 d . . .
H44 H -0.0089 0.3269 0.4157 0.049 Uiso 1 1 calc R . .
C45 C -0.1224(17) 0.4298(12) 0.3712(8) 0.049(4) Uani 1 1 d . . .
H45 H -0.2179 0.3790 0.3558 0.059 Uiso 1 1 calc R . .
C46 C -0.0760(18) 0.5463(12) 0.3638(8) 0.052(4) Uani 1 1 d . . .
H46 H -0.1344 0.5881 0.3425 0.062 Uiso 1 1 calc R . .
N1 N -0.1300(11) -0.0082(8) 0.2592(6) 0.033(2) Uani 1 1 d . . .
N2 N 0.1331(11) 0.0672(8) 0.3397(6) 0.030(2) Uani 1 1 d . . .
N3 N -0.1300(11) 0.4918(8) 0.1703(6) 0.034(2) Uani 1 1 d . . .
N4 N 0.1363(11) 0.5627(8) 0.2274(6) 0.035(2) Uani 1 1 d . . .
Cl1 Cl 0.0028(4) -0.2016(3) 0.26867(19) 0.0399(9) Uani 1 1 d . . .
Cl2 Cl -0.0113(4) 0.2929(2) 0.22619(19) 0.0382(8) Uani 1 1 d . . .
Cr1 Cr 0.0214(2) -0.02630(16) 0.22609(11) 0.0323(6) Uani 1 1 d . . .
Cr2 Cr -0.0023(2) 0.46643(16) 0.27588(12) 0.0350(6) 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 C6 1.346(17) . ?
C1 N1 1.395(15) . ?
C1 C2 1.408(17) . ?
C2 C3 1.376(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.430(17) . ?
C5 H5 0.9500 . ?
C6 N2 1.382(15) . ?
C7 C12 1.361(18) . ?
C7 C8 1.386(18) . ?
C7 N1 1.430(16) . ?
C8 C9 1.35(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.35(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(19) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.383(17) . ?
C13 N2 1.399(16) . ?
C13 C14 1.412(18) . ?
C14 C15 1.336(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C23 1.387(19) . ?
C19 C20 1.42(2) . ?
C19 Cr1 2.237(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.39(2) . ?
C20 Cr1 2.249(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(19) . ?
C21 Cr1 2.239(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(2) . ?
C22 Cr1 2.203(13) . ?
C22 H22 0.9500 . ?
C23 Cr1 2.180(13) . ?
C23 H23 0.9500 . ?
C24 C29 1.381(19) . ?
C24 N3 1.385(15) . ?
C24 C25 1.437(18) . ?
C25 C26 1.356(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.351(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(17) . ?
C28 H28 0.9500 . ?
C29 N4 1.362(15) . ?
C30 C35 1.382(19) . ?
C30 N3 1.394(17) . ?
C30 C31 1.408(19) . ?
C31 C32 1.36(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.34(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.39(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.380(19) . ?
C36 C37 1.392(19) . ?
C36 N4 1.424(18) . ?
C37 C38 1.37(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.37(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.42(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.35(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C46 1.36(2) . ?
C42 C43 1.42(2) . ?
C42 Cr2 2.191(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.41(2) . ?
C43 Cr2 2.231(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(2) . ?
C44 Cr2 2.251(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(19) . ?
C45 Cr2 2.242(12) . ?
C45 H45 0.9500 . ?
C46 Cr2 2.212(13) . ?
C46 H46 0.9500 . ?
N1 Cr1 1.942(10) . ?
N2 Cr1 1.959(10) . ?
N3 Cr2 1.951(10) . ?
N4 Cr2 1.933(10) . ?
Cl1 Cr1 2.289(3) . ?
Cl2 Cr2 2.295(3) . ?

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
C6 C1 N1 113.7(10) . . ?
C6 C1 C2 121.6(11) . . ?
N1 C1 C2 124.7(11) . . ?
C3 C2 C1 117.4(12) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 122.1(12) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 119.9(11) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 118.2(11) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 N2 117.2(11) . . ?
C1 C6 C5 120.6(10) . . ?
N2 C6 C5 122.1(11) . . ?
C12 C7 C8 119.9(12) . . ?
C12 C7 N1 119.0(11) . . ?
C8 C7 N1 120.8(11) . . ?
C9 C8 C7 118.0(13) . . ?
C9 C8 H8 121.0 . . ?
C7 C8 H8 121.0 . . ?
C10 C9 C8 122.7(14) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 120.2(13) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 117.1(13) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C7 C12 C11 122.1(14) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C18 C13 N2 119.1(12) . . ?
C18 C13 C14 119.1(11) . . ?
N2 C13 C14 121.8(11) . . ?
C15 C14 C13 119.8(12) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122.0(13) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 118.8(13) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.7(13) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.6(12) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C23 C19 C20 105.2(13) . . ?
C23 C19 Cr1 69.4(7) . . ?
C20 C19 Cr1 72.0(7) . . ?
C23 C19 H19 127.4 . . ?
C20 C19 H19 127.4 . . ?
Cr1 C19 H19 122.9 . . ?
C21 C20 C19 109.0(12) . . ?
C21 C20 Cr1 71.6(8) . . ?
C19 C20 Cr1 71.1(7) . . ?
C21 C20 H20 125.5 . . ?
C19 C20 H20 125.5 . . ?
Cr1 C20 H20 123.4 . . ?
C22 C21 C20 108.0(13) . . ?
C22 C21 Cr1 70.6(8) . . ?
C20 C21 Cr1 72.4(8) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
Cr1 C21 H21 122.7 . . ?
C21 C22 C23 108.0(12) . . ?
C21 C22 Cr1 73.5(8) . . ?
C23 C22 Cr1 70.6(7) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Cr1 C22 H22 121.6 . . ?
C19 C23 C22 109.9(13) . . ?
C19 C23 Cr1 74.0(7) . . ?
C22 C23 Cr1 72.4(8) . . ?
C19 C23 H23 125.0 . . ?
C22 C23 H23 125.0 . . ?
Cr1 C23 H23 120.2 . . ?
C29 C24 N3 116.1(11) . . ?
C29 C24 C25 119.9(11) . . ?
N3 C24 C25 123.9(12) . . ?
C26 C25 C24 117.4(13) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C27 C26 C25 123.2(12) . . ?
C27 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C26 C27 C28 120.2(13) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 119.6(13) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
N4 C29 C24 113.4(11) . . ?
N4 C29 C28 126.9(13) . . ?
C24 C29 C28 119.7(11) . . ?
C35 C30 N3 122.8(12) . . ?
C35 C30 C31 117.2(13) . . ?
N3 C30 C31 120.0(12) . . ?
C32 C31 C30 118.9(14) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 123.4(15) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C34 118.4(15) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 119.6(15) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 122.6(14) . . ?
C34 C35 H35 118.7 . . ?
C30 C35 H35 118.7 . . ?
C41 C36 C37 118.8(14) . . ?
C41 C36 N4 119.3(12) . . ?
C37 C36 N4 121.9(12) . . ?
C38 C37 C36 120.1(14) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 121.2(14) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 118.1(15) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C41 C40 C39 120.5(15) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C36 121.2(14) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C46 C42 C43 108.6(13) . . ?
C46 C42 Cr2 72.8(8) . . ?
C43 C42 Cr2 72.8(7) . . ?
C46 C42 H42 125.7 . . ?
C43 C42 H42 125.7 . . ?
Cr2 C42 H42 120.4 . . ?
C44 C43 C42 106.6(12) . . ?
C44 C43 Cr2 72.5(8) . . ?
C42 C43 Cr2 69.8(7) . . ?
C44 C43 H43 126.7 . . ?
C42 C43 H43 126.7 . . ?
Cr2 C43 H43 122.7 . . ?
C45 C44 C43 108.0(13) . . ?
C45 C44 Cr2 71.8(8) . . ?
C43 C44 Cr2 70.9(7) . . ?
C45 C44 H44 126.0 . . ?
C43 C44 H44 126.0 . . ?
Cr2 C44 H44 122.9 . . ?
C44 C45 C46 108.8(14) . . ?
C44 C45 Cr2 72.5(8) . . ?
C46 C45 Cr2 70.5(7) . . ?
C44 C45 H45 125.6 . . ?
C46 C45 H45 125.6 . . ?
Cr2 C45 H45 122.9 . . ?
C42 C46 C45 108.0(14) . . ?
C42 C46 Cr2 71.1(8) . . ?
C45 C46 Cr2 72.9(7) . . ?
C42 C46 H46 126.0 . . ?
C45 C46 H46 126.0 . . ?
Cr2 C46 H46 121.7 . . ?
C1 N1 C7 121.8(10) . . ?
C1 N1 Cr1 114.7(7) . . ?
C7 N1 Cr1 123.4(7) . . ?
C6 N2 C13 122.0(10) . . ?
C6 N2 Cr1 112.8(8) . . ?
C13 N2 Cr1 125.1(7) . . ?
C24 N3 C30 123.4(10) . . ?
C24 N3 Cr2 113.0(9) . . ?
C30 N3 Cr2 123.4(7) . . ?
C29 N4 C36 119.5(10) . . ?
C29 N4 Cr2 116.0(9) . . ?
C36 N4 Cr2 124.5(7) . . ?
N1 Cr1 N2 81.1(4) . . ?
N1 Cr1 C23 116.1(5) . . ?
N2 Cr1 C23 94.2(5) . . ?
N1 Cr1 C22 93.8(4) . . ?
N2 Cr1 C22 121.3(4) . . ?
C23 Cr1 C22 36.9(5) . . ?
N1 Cr1 C19 152.5(5) . . ?
N2 Cr1 C19 100.5(5) . . ?
C23 Cr1 C19 36.6(5) . . ?
C22 Cr1 C19 61.6(5) . . ?
N1 Cr1 C21 106.7(4) . . ?
N2 Cr1 C21 154.7(5) . . ?
C23 Cr1 C21 60.7(5) . . ?
C22 Cr1 C21 35.9(5) . . ?
C19 Cr1 C21 61.4(5) . . ?
N1 Cr1 C20 142.0(5) . . ?
N2 Cr1 C20 135.1(5) . . ?
C23 Cr1 C20 60.4(5) . . ?
C22 Cr1 C20 60.2(5) . . ?
C19 Cr1 C20 36.8(5) . . ?
C21 Cr1 C20 36.1(5) . . ?
N1 Cr1 Cl1 99.2(3) . . ?
N2 Cr1 Cl1 98.9(3) . . ?
C23 Cr1 Cl1 143.8(4) . . ?
C22 Cr1 Cl1 139.2(4) . . ?
C19 Cr1 Cl1 107.5(4) . . ?
C21 Cr1 Cl1 103.4(4) . . ?
C20 Cr1 Cl1 87.3(3) . . ?
N4 Cr2 N3 81.4(4) . . ?
N4 Cr2 C42 93.8(5) . . ?
N3 Cr2 C42 116.1(4) . . ?
N4 Cr2 C46 119.1(5) . . ?
N3 Cr2 C46 93.0(5) . . ?
C42 Cr2 C46 36.1(5) . . ?
N4 Cr2 C43 102.8(5) . . ?
N3 Cr2 C43 152.7(5) . . ?
C42 Cr2 C43 37.4(5) . . ?
C46 Cr2 C43 61.1(6) . . ?
N4 Cr2 C45 153.9(5) . . ?
N3 Cr2 C45 104.8(5) . . ?
C42 Cr2 C45 60.6(5) . . ?
C46 Cr2 C45 36.6(5) . . ?
C43 Cr2 C45 60.4(6) . . ?
N4 Cr2 C44 137.7(5) . . ?
N3 Cr2 C44 139.2(5) . . ?
C42 Cr2 C44 61.2(5) . . ?
C46 Cr2 C44 60.7(5) . . ?
C43 Cr2 C44 36.5(5) . . ?
C45 Cr2 C44 35.6(5) . . ?
N4 Cr2 Cl2 98.5(3) . . ?
N3 Cr2 Cl2 98.8(3) . . ?
C42 Cr2 Cl2 144.4(3) . . ?
C46 Cr2 Cl2 141.9(4) . . ?
C43 Cr2 Cl2 107.1(4) . . ?
C45 Cr2 Cl2 105.3(4) . . ?
C44 Cr2 Cl2 88.0(4) . . ?

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
C6 C1 C2 C3 -4.4(17) . . . . ?
N1 C1 C2 C3 175.7(10) . . . . ?
C1 C2 C3 C4 2.7(17) . . . . ?
C2 C3 C4 C5 -0.9(17) . . . . ?
C3 C4 C5 C6 0.4(16) . . . . ?
N1 C1 C6 N2 -0.7(14) . . . . ?
C2 C1 C6 N2 179.3(10) . . . . ?
N1 C1 C6 C5 -176.0(9) . . . . ?
C2 C1 C6 C5 4.0(17) . . . . ?
C4 C5 C6 C1 -2.0(16) . . . . ?
C4 C5 C6 N2 -177.0(10) . . . . ?
C12 C7 C8 C9 0.9(18) . . . . ?
N1 C7 C8 C9 174.9(11) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C12 1.3(19) . . . . ?
C8 C7 C12 C11 -1.1(18) . . . . ?
N1 C7 C12 C11 -175.2(11) . . . . ?
C10 C11 C12 C7 -0.1(19) . . . . ?
C18 C13 C14 C15 -0.3(16) . . . . ?
N2 C13 C14 C15 -177.7(11) . . . . ?
C13 C14 C15 C16 -0.3(19) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 0.1(18) . . . . ?
N2 C13 C18 C17 178.2(10) . . . . ?
C14 C13 C18 C17 0.7(15) . . . . ?
C16 C17 C18 C13 -0.6(17) . . . . ?
C23 C19 C20 C21 0.0(14) . . . . ?
Cr1 C19 C20 C21 61.9(9) . . . . ?
C23 C19 C20 Cr1 -61.9(8) . . . . ?
C19 C20 C21 C22 0.4(15) . . . . ?
Cr1 C20 C21 C22 62.0(9) . . . . ?
C19 C20 C21 Cr1 -61.7(9) . . . . ?
C20 C21 C22 C23 -0.5(15) . . . . ?
Cr1 C21 C22 C23 62.6(9) . . . . ?
C20 C21 C22 Cr1 -63.2(9) . . . . ?
C20 C19 C23 C22 -0.3(13) . . . . ?
Cr1 C19 C23 C22 -64.0(9) . . . . ?
C20 C19 C23 Cr1 63.7(8) . . . . ?
C21 C22 C23 C19 0.5(14) . . . . ?
Cr1 C22 C23 C19 65.0(9) . . . . ?
C21 C22 C23 Cr1 -64.5(9) . . . . ?
C29 C24 C25 C26 2.1(18) . . . . ?
N3 C24 C25 C26 -174.2(11) . . . . ?
C24 C25 C26 C27 -0.8(19) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C27 C28 C29 2.9(19) . . . . ?
N3 C24 C29 N4 -2.0(16) . . . . ?
C25 C24 C29 N4 -178.5(11) . . . . ?
N3 C24 C29 C28 175.6(11) . . . . ?
C25 C24 C29 C28 -0.9(18) . . . . ?
C27 C28 C29 N4 175.7(12) . . . . ?
C27 C28 C29 C24 -1.5(18) . . . . ?
C35 C30 C31 C32 -0.2(19) . . . . ?
N3 C30 C31 C32 177.9(13) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C30 -1(2) . . . . ?
N3 C30 C35 C34 -177.2(12) . . . . ?
C31 C30 C35 C34 0.9(19) . . . . ?
C41 C36 C37 C38 0.6(19) . . . . ?
N4 C36 C37 C38 -179.7(12) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 C36 2(2) . . . . ?
C37 C36 C41 C40 -1(2) . . . . ?
N4 C36 C41 C40 178.8(13) . . . . ?
C46 C42 C43 C44 0.8(14) . . . . ?
Cr2 C42 C43 C44 -63.7(9) . . . . ?
C46 C42 C43 Cr2 64.5(9) . . . . ?
C42 C43 C44 C45 -0.8(14) . . . . ?
Cr2 C43 C44 C45 -62.7(9) . . . . ?
C42 C43 C44 Cr2 61.9(8) . . . . ?
C43 C44 C45 C46 0.5(14) . . . . ?
Cr2 C44 C45 C46 -61.6(8) . . . . ?
C43 C44 C45 Cr2 62.1(9) . . . . ?
C43 C42 C46 C45 -0.5(14) . . . . ?
Cr2 C42 C46 C45 64.0(8) . . . . ?
C43 C42 C46 Cr2 -64.5(9) . . . . ?
C44 C45 C46 C42 0.0(14) . . . . ?
Cr2 C45 C46 C42 -62.9(9) . . . . ?
C44 C45 C46 Cr2 62.9(9) . . . . ?
C6 C1 N1 C7 -171.3(10) . . . . ?
C2 C1 N1 C7 8.6(17) . . . . ?
C6 C1 N1 Cr1 5.4(13) . . . . ?
C2 C1 N1 Cr1 -174.6(9) . . . . ?
C12 C7 N1 C1 -134.3(12) . . . . ?
C8 C7 N1 C1 51.7(15) . . . . ?
C12 C7 N1 Cr1 49.2(13) . . . . ?
C8 C7 N1 Cr1 -124.8(10) . . . . ?
C1 C6 N2 C13 174.0(10) . . . . ?
C5 C6 N2 C13 -10.8(15) . . . . ?
C1 C6 N2 Cr1 -4.2(12) . . . . ?
C5 C6 N2 Cr1 171.0(8) . . . . ?
C18 C13 N2 C6 124.1(11) . . . . ?
C14 C13 N2 C6 -58.5(14) . . . . ?
C18 C13 N2 Cr1 -57.9(13) . . . . ?
C14 C13 N2 Cr1 119.5(10) . . . . ?
C29 C24 N3 C30 174.0(11) . . . . ?
C25 C24 N3 C30 -9.7(19) . . . . ?
C29 C24 N3 Cr2 -0.9(14) . . . . ?
C25 C24 N3 Cr2 175.4(10) . . . . ?
C35 C30 N3 C24 -55.4(17) . . . . ?
C31 C30 N3 C24 126.5(13) . . . . ?
C35 C30 N3 Cr2 119.0(11) . . . . ?
C31 C30 N3 Cr2 -59.1(14) . . . . ?
C24 C29 N4 C36 -176.7(11) . . . . ?
C28 C29 N4 C36 6.0(18) . . . . ?
C24 C29 N4 Cr2 4.0(13) . . . . ?
C28 C29 N4 Cr2 -173.3(10) . . . . ?
C41 C36 N4 C29 -120.2(13) . . . . ?
C37 C36 N4 C29 60.1(16) . . . . ?
C41 C36 N4 Cr2 59.1(14) . . . . ?
C37 C36 N4 Cr2 -120.7(11) . . . . ?
C1 N1 Cr1 N2 -6.0(8) . . . . ?
C7 N1 Cr1 N2 170.7(9) . . . . ?
C1 N1 Cr1 C23 -96.3(9) . . . . ?
C7 N1 Cr1 C23 80.4(10) . . . . ?
C1 N1 Cr1 C22 -127.1(8) . . . . ?
C7 N1 Cr1 C22 49.6(9) . . . . ?
C1 N1 Cr1 C19 -101.8(11) . . . . ?
C7 N1 Cr1 C19 74.9(14) . . . . ?
C1 N1 Cr1 C21 -161.3(8) . . . . ?
C7 N1 Cr1 C21 15.4(10) . . . . ?
C1 N1 Cr1 C20 -170.8(8) . . . . ?
C7 N1 Cr1 C20 5.9(13) . . . . ?
C1 N1 Cr1 Cl1 91.6(8) . . . . ?
C7 N1 Cr1 Cl1 -91.7(8) . . . . ?
C6 N2 Cr1 N1 5.5(7) . . . . ?
C13 N2 Cr1 N1 -172.7(9) . . . . ?
C6 N2 Cr1 C23 121.2(8) . . . . ?
C13 N2 Cr1 C23 -56.9(10) . . . . ?
C6 N2 Cr1 C22 94.6(8) . . . . ?
C13 N2 Cr1 C22 -83.6(10) . . . . ?
C6 N2 Cr1 C19 157.6(7) . . . . ?
C13 N2 Cr1 C19 -20.5(10) . . . . ?
C6 N2 Cr1 C21 116.0(11) . . . . ?
C13 N2 Cr1 C21 -62.2(14) . . . . ?
C6 N2 Cr1 C20 172.2(7) . . . . ?
C13 N2 Cr1 C20 -5.9(12) . . . . ?
C6 N2 Cr1 Cl1 -92.6(7) . . . . ?
C13 N2 Cr1 Cl1 89.3(9) . . . . ?
C19 C23 Cr1 N1 -175.8(7) . . . . ?
C22 C23 Cr1 N1 -58.2(9) . . . . ?
C19 C23 Cr1 N2 102.1(8) . . . . ?
C22 C23 Cr1 N2 -140.3(8) . . . . ?
C19 C23 Cr1 C22 -117.6(12) . . . . ?
C22 C23 Cr1 C19 117.6(12) . . . . ?
C19 C23 Cr1 C21 -80.5(9) . . . . ?
C22 C23 Cr1 C21 37.1(8) . . . . ?
C19 C23 Cr1 C20 -38.8(8) . . . . ?
C22 C23 Cr1 C20 78.7(9) . . . . ?
C19 C23 Cr1 Cl1 -9.1(13) . . . . ?
C22 C23 Cr1 Cl1 108.4(9) . . . . ?
C21 C22 Cr1 N1 -113.4(8) . . . . ?
C23 C22 Cr1 N1 130.1(8) . . . . ?
C21 C22 Cr1 N2 164.6(7) . . . . ?
C23 C22 Cr1 N2 48.2(9) . . . . ?
C21 C22 Cr1 C23 116.4(11) . . . . ?
C21 C22 Cr1 C19 79.5(8) . . . . ?
C23 C22 Cr1 C19 -36.9(8) . . . . ?
C23 C22 Cr1 C21 -116.4(11) . . . . ?
C21 C22 Cr1 C20 37.2(8) . . . . ?
C23 C22 Cr1 C20 -79.3(9) . . . . ?
C21 C22 Cr1 Cl1 -4.5(10) . . . . ?
C23 C22 Cr1 Cl1 -121.0(7) . . . . ?
C23 C19 Cr1 N1 8.3(15) . . . . ?
C20 C19 Cr1 N1 -106.3(11) . . . . ?
C23 C19 Cr1 N2 -82.8(9) . . . . ?
C20 C19 Cr1 N2 162.7(8) . . . . ?
C20 C19 Cr1 C23 -114.5(12) . . . . ?
C23 C19 Cr1 C22 37.3(8) . . . . ?
C20 C19 Cr1 C22 -77.3(8) . . . . ?
C23 C19 Cr1 C21 78.4(9) . . . . ?
C20 C19 Cr1 C21 -36.2(8) . . . . ?
C23 C19 Cr1 C20 114.5(12) . . . . ?
C23 C19 Cr1 Cl1 174.4(8) . . . . ?
C20 C19 Cr1 Cl1 59.8(8) . . . . ?
C22 C21 Cr1 N1 72.9(8) . . . . ?
C20 C21 Cr1 N1 -170.1(8) . . . . ?
C22 C21 Cr1 N2 -32.1(14) . . . . ?
C20 C21 Cr1 N2 85.0(13) . . . . ?
C22 C21 Cr1 C23 -38.1(8) . . . . ?
C20 C21 Cr1 C23 78.9(9) . . . . ?
C20 C21 Cr1 C22 117.1(12) . . . . ?
C22 C21 Cr1 C19 -80.2(8) . . . . ?
C20 C21 Cr1 C19 36.9(8) . . . . ?
C22 C21 Cr1 C20 -117.1(12) . . . . ?
C22 C21 Cr1 Cl1 177.0(7) . . . . ?
C20 C21 Cr1 Cl1 -66.0(8) . . . . ?
C21 C20 Cr1 N1 15.6(12) . . . . ?
C19 C20 Cr1 N1 134.0(9) . . . . ?
C21 C20 Cr1 N2 -142.9(8) . . . . ?
C19 C20 Cr1 N2 -24.5(10) . . . . ?
C21 C20 Cr1 C23 -79.8(9) . . . . ?
C19 C20 Cr1 C23 38.6(8) . . . . ?
C21 C20 Cr1 C22 -37.0(8) . . . . ?
C19 C20 Cr1 C22 81.4(8) . . . . ?
C21 C20 Cr1 C19 -118.4(11) . . . . ?
C19 C20 Cr1 C21 118.4(11) . . . . ?
C21 C20 Cr1 Cl1 117.2(8) . . . . ?
C19 C20 Cr1 Cl1 -124.4(8) . . . . ?
C29 N4 Cr2 N3 -3.6(8) . . . . ?
C36 N4 Cr2 N3 177.1(10) . . . . ?
C29 N4 Cr2 C42 -119.5(9) . . . . ?
C36 N4 Cr2 C42 61.3(10) . . . . ?
C29 N4 Cr2 C46 -92.3(9) . . . . ?
C36 N4 Cr2 C46 88.5(11) . . . . ?
C29 N4 Cr2 C43 -156.2(9) . . . . ?
C36 N4 Cr2 C43 24.6(11) . . . . ?
C29 N4 Cr2 C45 -109.7(13) . . . . ?
C36 N4 Cr2 C45 71.1(16) . . . . ?
C29 N4 Cr2 C44 -169.4(8) . . . . ?
C36 N4 Cr2 C44 11.3(13) . . . . ?
C29 N4 Cr2 Cl2 94.0(8) . . . . ?
C36 N4 Cr2 Cl2 -85.2(9) . . . . ?
C24 N3 Cr2 N4 2.4(8) . . . . ?
C30 N3 Cr2 N4 -172.5(10) . . . . ?
C24 N3 Cr2 C42 92.4(9) . . . . ?
C30 N3 Cr2 C42 -82.5(10) . . . . ?
C24 N3 Cr2 C46 121.3(9) . . . . ?
C30 N3 Cr2 C46 -53.6(10) . . . . ?
C24 N3 Cr2 C43 103.7(13) . . . . ?
C30 N3 Cr2 C43 -71.2(15) . . . . ?
C24 N3 Cr2 C45 156.5(8) . . . . ?
C30 N3 Cr2 C45 -18.4(10) . . . . ?
C24 N3 Cr2 C44 167.8(8) . . . . ?
C30 N3 Cr2 C44 -7.1(13) . . . . ?
C24 N3 Cr2 Cl2 -95.0(8) . . . . ?
C30 N3 Cr2 Cl2 90.1(9) . . . . ?
C46 C42 Cr2 N4 137.3(8) . . . . ?
C43 C42 Cr2 N4 -106.2(9) . . . . ?
C46 C42 Cr2 N3 55.1(9) . . . . ?
C43 C42 Cr2 N3 171.5(8) . . . . ?
C43 C42 Cr2 C46 116.4(12) . . . . ?
C46 C42 Cr2 C43 -116.4(12) . . . . ?
C46 C42 Cr2 C45 -37.8(8) . . . . ?
C43 C42 Cr2 C45 78.7(9) . . . . ?
C46 C42 Cr2 C44 -78.7(8) . . . . ?
C43 C42 Cr2 C44 37.7(8) . . . . ?
C46 C42 Cr2 Cl2 -112.3(8) . . . . ?
C43 C42 Cr2 Cl2 4.1(12) . . . . ?
C42 C46 Cr2 N4 -50.7(9) . . . . ?
C45 C46 Cr2 N4 -167.3(9) . . . . ?
C42 C46 Cr2 N3 -132.5(8) . . . . ?
C45 C46 Cr2 N3 110.9(9) . . . . ?
C45 C46 Cr2 C42 -116.6(12) . . . . ?
C42 C46 Cr2 C43 38.4(8) . . . . ?
C45 C46 Cr2 C43 -78.2(10) . . . . ?
C42 C46 Cr2 C45 116.6(13) . . . . ?
C42 C46 Cr2 C44 80.4(9) . . . . ?
C45 C46 Cr2 C44 -36.2(9) . . . . ?
C42 C46 Cr2 Cl2 119.2(8) . . . . ?
C45 C46 Cr2 Cl2 2.6(13) . . . . ?
C44 C43 Cr2 N4 -164.9(8) . . . . ?
C42 C43 Cr2 N4 79.3(8) . . . . ?
C44 C43 Cr2 N3 99.0(13) . . . . ?
C42 C43 Cr2 N3 -16.8(16) . . . . ?
C44 C43 Cr2 C42 115.8(12) . . . . ?
C44 C43 Cr2 C46 78.8(9) . . . . ?
C42 C43 Cr2 C46 -37.1(8) . . . . ?
C44 C43 Cr2 C45 36.6(8) . . . . ?
C42 C43 Cr2 C45 -79.2(9) . . . . ?
C42 C43 Cr2 C44 -115.8(12) . . . . ?
C44 C43 Cr2 Cl2 -61.7(8) . . . . ?
C42 C43 Cr2 Cl2 -177.5(7) . . . . ?
C44 C45 Cr2 N4 -92.0(13) . . . . ?
C46 C45 Cr2 N4 26.0(17) . . . . ?
C44 C45 Cr2 N3 167.3(8) . . . . ?
C46 C45 Cr2 N3 -74.7(10) . . . . ?
C44 C45 Cr2 C42 -80.7(9) . . . . ?
C46 C45 Cr2 C42 37.2(9) . . . . ?
C44 C45 Cr2 C46 -118.0(13) . . . . ?
C44 C45 Cr2 C43 -37.5(9) . . . . ?
C46 C45 Cr2 C43 80.4(10) . . . . ?
C46 C45 Cr2 C44 118.0(13) . . . . ?
C44 C45 Cr2 Cl2 63.7(8) . . . . ?
C46 C45 Cr2 Cl2 -178.3(8) . . . . ?
C45 C44 Cr2 N4 139.3(8) . . . . ?
C43 C44 Cr2 N4 22.1(12) . . . . ?
C45 C44 Cr2 N3 -19.0(12) . . . . ?
C43 C44 Cr2 N3 -136.2(9) . . . . ?
C45 C44 Cr2 C42 78.7(9) . . . . ?
C43 C44 Cr2 C42 -38.6(8) . . . . ?
C45 C44 Cr2 C46 37.1(9) . . . . ?
C43 C44 Cr2 C46 -80.1(10) . . . . ?
C45 C44 Cr2 C43 117.2(12) . . . . ?
C43 C44 Cr2 C45 -117.2(12) . . . . ?
C45 C44 Cr2 Cl2 -120.1(8) . . . . ?
C43 C44 Cr2 Cl2 122.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        22.64
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.190
_database_code_depnum_ccdc_archive 'CCDC 1001255'
#######################################################################
#
#                 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_7a_Si_NAd_ks168

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H42 Cr N3 Si2'
_chemical_formula_weight         516.82

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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                   10.5631(12)
_cell_length_b                   19.238(2)
_cell_length_c                   14.5072(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.307(6)
_cell_angle_gamma                90.00
_cell_volume                     2746.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3063
_cell_measurement_theta_min      2.597
_cell_measurement_theta_max      25.33

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17253
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.75
_reflns_number_total             5084
_reflns_number_gt                3241
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0889P)²+2.8925P] 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         5084
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1667
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 -0.1391(5) 0.1517(2) 0.4316(3) 0.0152(10) Uani 1 1 d . . .
C2 C -0.2745(5) 0.1312(3) 0.4006(4) 0.0203(11) Uani 1 1 d . . .
H2 H -0.3321 0.1516 0.4305 0.024 Uiso 1 1 calc R . .
C3 C -0.3279(5) 0.0812(3) 0.3264(4) 0.0218(11) Uani 1 1 d . . .
H3 H -0.4208 0.0681 0.3056 0.026 Uiso 1 1 calc R . .
C4 C -0.2431(5) 0.0512(3) 0.2838(4) 0.0232(12) Uani 1 1 d . . .
H4 H -0.2784 0.0177 0.2327 0.028 Uiso 1 1 calc R . .
C5 C -0.1068(5) 0.0697(3) 0.3153(4) 0.0213(11) Uani 1 1 d . . .
H5 H -0.0500 0.0484 0.2856 0.026 Uiso 1 1 calc R . .
C6 C -0.0511(5) 0.1194(2) 0.3902(4) 0.0166(10) Uani 1 1 d . . .
C7 C -0.3172(5) 0.3007(3) 0.4538(4) 0.0269(12) Uani 1 1 d . . .
H7A H -0.3764 0.2669 0.4076 0.040 Uiso 1 1 calc R . .
H7B H -0.2791 0.3325 0.4177 0.040 Uiso 1 1 calc R . .
H7C H -0.3700 0.3273 0.4849 0.040 Uiso 1 1 calc R . .
C8 C -0.2504(6) 0.1996(3) 0.6262(4) 0.0278(12) Uani 1 1 d . . .
H8A H -0.3068 0.1629 0.5844 0.042 Uiso 1 1 calc R . .
H8B H -0.3063 0.2289 0.6515 0.042 Uiso 1 1 calc R . .
H8C H -0.1769 0.1787 0.6817 0.042 Uiso 1 1 calc R . .
C9 C -0.0703(5) 0.3225(3) 0.6345(4) 0.0259(12) Uani 1 1 d . . .
H9A H 0.0055 0.3007 0.6874 0.039 Uiso 1 1 calc R . .
H9B H -0.1260 0.3489 0.6634 0.039 Uiso 1 1 calc R . .
H9C H -0.0348 0.3539 0.5965 0.039 Uiso 1 1 calc R . .
C10 C 0.1411(5) 0.1328(3) 0.2409(4) 0.0289(13) Uani 1 1 d . . .
H10A H 0.0533 0.1102 0.2069 0.043 Uiso 1 1 calc R . .
H10B H 0.2078 0.1154 0.2140 0.043 Uiso 1 1 calc R . .
H10C H 0.1311 0.1832 0.2308 0.043 Uiso 1 1 calc R . .
C11 C 0.2347(6) 0.0177(3) 0.3967(5) 0.0331(14) Uani 1 1 d . . .
H11A H 0.1493 -0.0081 0.3678 0.050 Uiso 1 1 calc R . .
H11B H 0.2747 0.0082 0.4678 0.050 Uiso 1 1 calc R . .
H11C H 0.2979 0.0030 0.3650 0.050 Uiso 1 1 calc R . .
C12 C 0.3670(5) 0.1583(3) 0.4329(4) 0.0285(13) Uani 1 1 d . . .
H12A H 0.4033 0.1499 0.5044 0.043 Uiso 1 1 calc R . .
H12B H 0.3543 0.2084 0.4204 0.043 Uiso 1 1 calc R . .
H12C H 0.4308 0.1405 0.4036 0.043 Uiso 1 1 calc R . .
C13 C 0.1577(6) 0.1208(3) 0.6603(4) 0.0294(13) Uani 1 1 d . . .
H13 H 0.1036 0.0803 0.6538 0.035 Uiso 1 1 calc R . .
C14 C 0.2725(6) 0.1276(3) 0.6335(4) 0.0303(14) Uani 1 1 d . . .
H14 H 0.3088 0.0923 0.6045 0.036 Uiso 1 1 calc R . .
C15 C 0.3243(5) 0.1948(3) 0.6567(4) 0.0285(13) Uani 1 1 d . . .
H15 H 0.4019 0.2129 0.6466 0.034 Uiso 1 1 calc R . .
C16 C 0.2422(6) 0.2305(3) 0.6972(4) 0.0313(14) Uani 1 1 d . . .
H16 H 0.2539 0.2772 0.7201 0.038 Uiso 1 1 calc R . .
C17 C 0.1385(6) 0.1845(3) 0.6980(4) 0.0318(14) Uani 1 1 d . . .
H17 H 0.0670 0.1955 0.7206 0.038 Uiso 1 1 calc R . .
C18 C 0.1826(5) 0.3456(2) 0.4618(3) 0.0162(10) Uani 1 1 d . . .
C19 C 0.3323(6) 0.3631(3) 0.5234(4) 0.0320(14) Uani 1 1 d . . .
H19A H 0.3447 0.3678 0.5941 0.038 Uiso 1 1 calc R . .
H19B H 0.3922 0.3253 0.5171 0.038 Uiso 1 1 calc R . .
C20 C 0.3697(6) 0.4319(3) 0.4850(4) 0.0344(15) Uani 1 1 d . . .
H20 H 0.4669 0.4435 0.5236 0.041 Uiso 1 1 calc R . .
C21 C 0.2787(8) 0.4891(3) 0.4984(5) 0.0476(19) Uani 1 1 d . . .
H21A H 0.3038 0.5340 0.4766 0.057 Uiso 1 1 calc R . .
H21B H 0.2913 0.4931 0.5692 0.057 Uiso 1 1 calc R . .
C22 C 0.1308(7) 0.4726(3) 0.4380(5) 0.0390(16) Uani 1 1 d . . .
H22 H 0.0716 0.5109 0.4462 0.047 Uiso 1 1 calc R . .
C23 C 0.0916(6) 0.4035(3) 0.4752(5) 0.0347(14) Uani 1 1 d . . .
H23A H 0.1036 0.4077 0.5459 0.042 Uiso 1 1 calc R . .
H23B H -0.0049 0.3925 0.4371 0.042 Uiso 1 1 calc R . .
C24 C 0.1638(5) 0.3392(3) 0.3530(4) 0.0228(12) Uani 1 1 d . . .
H24A H 0.0682 0.3273 0.3136 0.027 Uiso 1 1 calc R . .
H24B H 0.2225 0.3016 0.3444 0.027 Uiso 1 1 calc R . .
C25 C 0.2010(5) 0.4082(3) 0.3166(4) 0.0239(12) Uani 1 1 d . . .
H25 H 0.1886 0.4039 0.2451 0.029 Uiso 1 1 calc R . .
C26 C 0.1112(6) 0.4655(3) 0.3289(4) 0.0305(13) Uani 1 1 d . . .
H26A H 0.0149 0.4547 0.2897 0.037 Uiso 1 1 calc R . .
H26B H 0.1346 0.5098 0.3043 0.037 Uiso 1 1 calc R . .
C27 C 0.3487(5) 0.4251(3) 0.3766(4) 0.0302(13) Uani 1 1 d . . .
H27A H 0.4079 0.3878 0.3678 0.036 Uiso 1 1 calc R . .
H27B H 0.3741 0.4692 0.3526 0.036 Uiso 1 1 calc R . .
N001 N 0.0828(4) 0.1420(2) 0.4261(3) 0.0173(9) Uani 1 1 d . . .
N002 N -0.0811(4) 0.2039(2) 0.5012(3) 0.0165(9) Uani 1 1 d . . .
N003 N 0.1464(4) 0.2807(2) 0.4954(3) 0.0175(9) Uani 1 1 d . . .
Si01 Si -0.17599(14) 0.25410(7) 0.55124(10) 0.0178(3) Uani 1 1 d . . .
Si02 Si 0.20047(14) 0.11313(7) 0.37629(10) 0.0194(3) Uani 1 1 d . . .
Cr01 Cr 0.11671(8) 0.20611(4) 0.53716(6) 0.0150(2) Uani 1 1 d . . .


_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
C1 C2 1.391(7) . ?
C1 N002 1.396(6) . ?
C1 C6 1.420(6) . ?
C2 C3 1.401(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(7) . ?
C5 H5 0.9500 . ?
C6 N001 1.387(6) . ?
C7 Si01 1.870(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si01 1.875(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si01 1.859(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si02 1.871(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si02 1.874(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si02 1.864(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.387(8) . ?
C13 C14 1.408(8) . ?
C13 Cr01 2.347(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(8) . ?
C14 Cr01 2.296(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(8) . ?
C15 Cr01 2.258(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.412(8) . ?
C16 Cr01 2.266(5) . ?
C16 H16 0.9500 . ?
C17 Cr01 2.297(5) . ?
C17 H17 0.9500 . ?
C18 N003 1.441(6) . ?
C18 C24 1.523(7) . ?
C18 C23 1.529(7) . ?
C18 C19 1.545(7) . ?
C19 C20 1.541(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C27 1.512(8) . ?
C20 C21 1.520(9) . ?
C20 H20 1.0000 . ?
C21 C22 1.521(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C26 1.526(8) . ?
C22 C23 1.548(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.531(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.507(7) . ?
C25 C27 1.520(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N001 Si02 1.740(4) . ?
N001 Cr01 1.956(4) . ?
N002 Si01 1.731(4) . ?
N002 Cr01 1.962(4) . ?
N003 Cr01 1.632(4) . ?

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
C2 C1 N002 124.5(4) . . ?
C2 C1 C6 119.6(4) . . ?
N002 C1 C6 115.9(4) . . ?
C1 C2 C3 121.5(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N001 C6 C5 125.9(4) . . ?
N001 C6 C1 116.0(4) . . ?
C5 C6 C1 118.0(4) . . ?
Si01 C7 H7A 109.5 . . ?
Si01 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si01 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si01 C8 H8A 109.5 . . ?
Si01 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si01 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si01 C9 H9A 109.5 . . ?
Si01 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si01 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si02 C10 H10A 109.5 . . ?
Si02 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si02 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si02 C11 H11A 109.5 . . ?
Si02 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si02 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si02 C12 H12A 109.5 . . ?
Si02 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si02 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 106.9(5) . . ?
C17 C13 Cr01 70.7(3) . . ?
C14 C13 Cr01 70.4(3) . . ?
C17 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
Cr01 C13 H13 124.0 . . ?
C15 C14 C13 108.7(5) . . ?
C15 C14 Cr01 70.7(3) . . ?
C13 C14 Cr01 74.3(3) . . ?
C15 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
Cr01 C14 H14 121.0 . . ?
C16 C15 C14 108.0(5) . . ?
C16 C15 Cr01 72.4(3) . . ?
C14 C15 Cr01 73.6(3) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Cr01 C15 H15 119.8 . . ?
C15 C16 C17 107.3(5) . . ?
C15 C16 Cr01 71.8(3) . . ?
C17 C16 Cr01 73.2(3) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 H16 126.4 . . ?
Cr01 C16 H16 120.5 . . ?
C13 C17 C16 109.0(5) . . ?
C13 C17 Cr01 74.6(3) . . ?
C16 C17 Cr01 70.8(3) . . ?
C13 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
Cr01 C17 H17 120.8 . . ?
N003 C18 C24 109.3(4) . . ?
N003 C18 C23 109.4(4) . . ?
C24 C18 C23 109.8(4) . . ?
N003 C18 C19 109.6(4) . . ?
C24 C18 C19 109.7(4) . . ?
C23 C18 C19 109.1(4) . . ?
C20 C19 C18 108.8(4) . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C27 C20 C21 109.5(5) . . ?
C27 C20 C19 110.0(5) . . ?
C21 C20 C19 108.5(5) . . ?
C27 C20 H20 109.6 . . ?
C21 C20 H20 109.6 . . ?
C19 C20 H20 109.6 . . ?
C20 C21 C22 110.0(5) . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C26 109.8(5) . . ?
C21 C22 C23 109.1(5) . . ?
C26 C22 C23 109.4(5) . . ?
C21 C22 H22 109.5 . . ?
C26 C22 H22 109.5 . . ?
C23 C22 H22 109.5 . . ?
C18 C23 C22 108.8(4) . . ?
C18 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
C18 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C18 C24 C25 109.6(4) . . ?
C18 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
C18 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C27 109.6(4) . . ?
C26 C25 C24 110.0(4) . . ?
C27 C25 C24 109.1(4) . . ?
C26 C25 H25 109.4 . . ?
C27 C25 H25 109.4 . . ?
C24 C25 H25 109.4 . . ?
C25 C26 C22 109.5(4) . . ?
C25 C26 H26A 109.8 . . ?
C22 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C22 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C20 C27 C25 110.2(4) . . ?
C20 C27 H27A 109.6 . . ?
C25 C27 H27A 109.6 . . ?
C20 C27 H27B 109.6 . . ?
C25 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C6 N001 Si02 121.9(3) . . ?
C6 N001 Cr01 111.3(3) . . ?
Si02 N001 Cr01 126.8(2) . . ?
C1 N002 Si01 122.4(3) . . ?
C1 N002 Cr01 110.7(3) . . ?
Si01 N002 Cr01 126.8(2) . . ?
C18 N003 Cr01 176.0(3) . . ?
N002 Si01 C9 111.4(2) . . ?
N002 Si01 C7 112.0(2) . . ?
C9 Si01 C7 106.1(3) . . ?
N002 Si01 C8 111.1(2) . . ?
C9 Si01 C8 107.3(2) . . ?
C7 Si01 C8 108.6(3) . . ?
N001 Si02 C12 111.7(2) . . ?
N001 Si02 C10 110.7(2) . . ?
C12 Si02 C10 105.7(3) . . ?
N001 Si02 C11 111.9(2) . . ?
C12 Si02 C11 106.9(3) . . ?
C10 Si02 C11 109.6(3) . . ?
N003 Cr01 N001 104.55(19) . . ?
N003 Cr01 N002 104.51(18) . . ?
N001 Cr01 N002 84.73(16) . . ?
N003 Cr01 C15 96.1(2) . . ?
N001 Cr01 C15 114.06(18) . . ?
N002 Cr01 C15 147.72(19) . . ?
N003 Cr01 C16 94.5(2) . . ?
N001 Cr01 C16 147.01(19) . . ?
N002 Cr01 C16 116.58(19) . . ?
C15 Cr01 C16 35.9(2) . . ?
N003 Cr01 C14 127.8(2) . . ?
N001 Cr01 C14 87.87(18) . . ?
N002 Cr01 C14 127.30(19) . . ?
C15 Cr01 C14 35.69(19) . . ?
C16 Cr01 C14 59.3(2) . . ?
N003 Cr01 C17 125.0(2) . . ?
N001 Cr01 C17 130.02(19) . . ?
N002 Cr01 C17 88.29(19) . . ?
C15 Cr01 C17 59.5(2) . . ?
C16 Cr01 C17 36.0(2) . . ?
C14 Cr01 C17 58.5(2) . . ?
N003 Cr01 C13 152.9(2) . . ?
N001 Cr01 C13 96.53(19) . . ?
N002 Cr01 C13 94.07(18) . . ?
C15 Cr01 C13 59.3(2) . . ?
C16 Cr01 C13 59.2(2) . . ?
C14 Cr01 C13 35.3(2) . . ?
C17 Cr01 C13 34.7(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
N002 C1 C2 C3 176.4(4) . . . . ?
C6 C1 C2 C3 -2.6(7) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 N001 -179.3(5) . . . . ?
C4 C5 C6 C1 -1.5(7) . . . . ?
C2 C1 C6 N001 -179.0(4) . . . . ?
N002 C1 C6 N001 1.9(6) . . . . ?
C2 C1 C6 C5 3.0(7) . . . . ?
N002 C1 C6 C5 -176.0(4) . . . . ?
C17 C13 C14 C15 1.1(6) . . . . ?
Cr01 C13 C14 C15 62.7(4) . . . . ?
C17 C13 C14 Cr01 -61.6(4) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
Cr01 C14 C15 C16 64.7(4) . . . . ?
C13 C14 C15 Cr01 -65.1(4) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
Cr01 C15 C16 C17 65.1(4) . . . . ?
C14 C15 C16 Cr01 -65.5(4) . . . . ?
C14 C13 C17 C16 -1.4(6) . . . . ?
Cr01 C13 C17 C16 -62.8(4) . . . . ?
C14 C13 C17 Cr01 61.4(4) . . . . ?
C15 C16 C17 C13 1.2(6) . . . . ?
Cr01 C16 C17 C13 65.3(4) . . . . ?
C15 C16 C17 Cr01 -64.1(4) . . . . ?
N003 C18 C19 C20 178.9(4) . . . . ?
C24 C18 C19 C20 58.9(6) . . . . ?
C23 C18 C19 C20 -61.4(6) . . . . ?
C18 C19 C20 C27 -58.7(6) . . . . ?
C18 C19 C20 C21 61.2(6) . . . . ?
C27 C20 C21 C22 58.5(6) . . . . ?
C19 C20 C21 C22 -61.6(6) . . . . ?
C20 C21 C22 C26 -58.6(6) . . . . ?
C20 C21 C22 C23 61.2(6) . . . . ?
N003 C18 C23 C22 -179.5(5) . . . . ?
C24 C18 C23 C22 -59.6(6) . . . . ?
C19 C18 C23 C22 60.6(6) . . . . ?
C21 C22 C23 C18 -60.3(6) . . . . ?
C26 C22 C23 C18 59.8(6) . . . . ?
N003 C18 C24 C25 179.6(4) . . . . ?
C23 C18 C24 C25 59.6(5) . . . . ?
C19 C18 C24 C25 -60.3(5) . . . . ?
C18 C24 C25 C26 -59.8(5) . . . . ?
C18 C24 C25 C27 60.4(5) . . . . ?
C27 C25 C26 C22 -59.6(6) . . . . ?
C24 C25 C26 C22 60.3(6) . . . . ?
C21 C22 C26 C25 59.3(6) . . . . ?
C23 C22 C26 C25 -60.4(6) . . . . ?
C21 C20 C27 C25 -59.2(6) . . . . ?
C19 C20 C27 C25 60.0(6) . . . . ?
C26 C25 C27 C20 60.1(6) . . . . ?
C24 C25 C27 C20 -60.4(6) . . . . ?
C5 C6 N001 Si02 3.2(7) . . . . ?
C1 C6 N001 Si02 -174.6(3) . . . . ?
C5 C6 N001 Cr01 -175.6(4) . . . . ?
C1 C6 N001 Cr01 6.6(5) . . . . ?
C2 C1 N002 Si01 -4.8(7) . . . . ?
C6 C1 N002 Si01 174.2(3) . . . . ?
C2 C1 N002 Cr01 171.6(4) . . . . ?
C6 C1 N002 Cr01 -9.4(5) . . . . ?
C24 C18 N003 Cr01 103(5) . . . . ?
C23 C18 N003 Cr01 -137(5) . . . . ?
C19 C18 N003 Cr01 -17(5) . . . . ?
C1 N002 Si01 C9 -176.0(4) . . . . ?
Cr01 N002 Si01 C9 8.2(4) . . . . ?
C1 N002 Si01 C7 -57.3(4) . . . . ?
Cr01 N002 Si01 C7 126.9(3) . . . . ?
C1 N002 Si01 C8 64.3(4) . . . . ?
Cr01 N002 Si01 C8 -111.4(3) . . . . ?
C6 N001 Si02 C12 175.2(4) . . . . ?
Cr01 N001 Si02 C12 -6.2(4) . . . . ?
C6 N001 Si02 C10 57.6(4) . . . . ?
Cr01 N001 Si02 C10 -123.8(3) . . . . ?
C6 N001 Si02 C11 -65.0(4) . . . . ?
Cr01 N001 Si02 C11 113.6(3) . . . . ?
C18 N003 Cr01 N001 -98(5) . . . . ?
C18 N003 Cr01 N002 174(5) . . . . ?
C18 N003 Cr01 C15 19(5) . . . . ?
C18 N003 Cr01 C16 55(5) . . . . ?
C18 N003 Cr01 C14 1(5) . . . . ?
C18 N003 Cr01 C17 76(5) . . . . ?
C18 N003 Cr01 C13 42(5) . . . . ?
C6 N001 Cr01 N003 -113.0(3) . . . . ?
Si02 N001 Cr01 N003 68.3(3) . . . . ?
C6 N001 Cr01 N002 -9.3(3) . . . . ?
Si02 N001 Cr01 N002 172.0(3) . . . . ?
C6 N001 Cr01 C15 143.4(3) . . . . ?
Si02 N001 Cr01 C15 -35.3(3) . . . . ?
C6 N001 Cr01 C16 123.7(4) . . . . ?
Si02 N001 Cr01 C16 -55.0(5) . . . . ?
C6 N001 Cr01 C14 118.4(3) . . . . ?
Si02 N001 Cr01 C14 -60.3(3) . . . . ?
C6 N001 Cr01 C17 74.0(4) . . . . ?
Si02 N001 Cr01 C17 -104.7(3) . . . . ?
C6 N001 Cr01 C13 84.2(3) . . . . ?
Si02 N001 Cr01 C13 -94.5(3) . . . . ?
C1 N002 Cr01 N003 114.0(3) . . . . ?
Si01 N002 Cr01 N003 -69.9(3) . . . . ?
C1 N002 Cr01 N001 10.3(3) . . . . ?
Si01 N002 Cr01 N001 -173.6(3) . . . . ?
C1 N002 Cr01 C15 -118.1(4) . . . . ?
Si01 N002 Cr01 C15 58.1(5) . . . . ?
C1 N002 Cr01 C16 -143.3(3) . . . . ?
Si01 N002 Cr01 C16 32.8(3) . . . . ?
C1 N002 Cr01 C14 -73.0(4) . . . . ?
Si01 N002 Cr01 C14 103.2(3) . . . . ?
C1 N002 Cr01 C17 -120.2(3) . . . . ?
Si01 N002 Cr01 C17 56.0(3) . . . . ?
C1 N002 Cr01 C13 -85.9(3) . . . . ?
Si01 N002 Cr01 C13 90.2(3) . . . . ?
C16 C15 Cr01 N003 89.3(4) . . . . ?
C14 C15 Cr01 N003 -155.2(3) . . . . ?
C16 C15 Cr01 N001 -161.8(3) . . . . ?
C14 C15 Cr01 N001 -46.2(4) . . . . ?
C16 C15 Cr01 N002 -40.6(5) . . . . ?
C14 C15 Cr01 N002 75.0(5) . . . . ?
C14 C15 Cr01 C16 115.6(5) . . . . ?
C16 C15 Cr01 C14 -115.6(5) . . . . ?
C16 C15 Cr01 C17 -38.2(3) . . . . ?
C14 C15 Cr01 C17 77.4(4) . . . . ?
C16 C15 Cr01 C13 -78.7(4) . . . . ?
C14 C15 Cr01 C13 36.8(3) . . . . ?
C15 C16 Cr01 N003 -94.2(4) . . . . ?
C17 C16 Cr01 N003 150.6(4) . . . . ?
C15 C16 Cr01 N001 31.5(6) . . . . ?
C17 C16 Cr01 N001 -83.7(5) . . . . ?
C15 C16 Cr01 N002 157.1(3) . . . . ?
C17 C16 Cr01 N002 41.9(4) . . . . ?
C17 C16 Cr01 C15 -115.2(5) . . . . ?
C15 C16 Cr01 C14 37.7(3) . . . . ?
C17 C16 Cr01 C14 -77.5(4) . . . . ?
C15 C16 Cr01 C17 115.2(5) . . . . ?
C15 C16 Cr01 C13 79.0(4) . . . . ?
C17 C16 Cr01 C13 -36.2(3) . . . . ?
C15 C14 Cr01 N003 31.9(4) . . . . ?
C13 C14 Cr01 N003 148.7(3) . . . . ?
C15 C14 Cr01 N001 138.7(3) . . . . ?
C13 C14 Cr01 N001 -104.5(3) . . . . ?
C15 C14 Cr01 N002 -139.6(3) . . . . ?
C13 C14 Cr01 N002 -22.7(4) . . . . ?
C13 C14 Cr01 C15 116.8(5) . . . . ?
C15 C14 Cr01 C16 -37.9(3) . . . . ?
C13 C14 Cr01 C16 78.9(4) . . . . ?
C15 C14 Cr01 C17 -80.3(4) . . . . ?
C13 C14 Cr01 C17 36.6(3) . . . . ?
C15 C14 Cr01 C13 -116.8(5) . . . . ?
C13 C17 Cr01 N003 -153.8(3) . . . . ?
C16 C17 Cr01 N003 -36.7(4) . . . . ?
C13 C17 Cr01 N001 18.0(4) . . . . ?
C16 C17 Cr01 N001 135.0(3) . . . . ?
C13 C17 Cr01 N002 99.7(3) . . . . ?
C16 C17 Cr01 N002 -143.3(4) . . . . ?
C13 C17 Cr01 C15 -79.0(4) . . . . ?
C16 C17 Cr01 C15 38.0(3) . . . . ?
C13 C17 Cr01 C16 -117.0(5) . . . . ?
C13 C17 Cr01 C14 -37.2(3) . . . . ?
C16 C17 Cr01 C14 79.9(4) . . . . ?
C16 C17 Cr01 C13 117.0(5) . . . . ?
C17 C13 Cr01 N003 52.6(6) . . . . ?
C14 C13 Cr01 N003 -64.3(6) . . . . ?
C17 C13 Cr01 N001 -166.2(3) . . . . ?
C14 C13 Cr01 N001 76.9(3) . . . . ?
C17 C13 Cr01 N002 -81.1(3) . . . . ?
C14 C13 Cr01 N002 162.0(3) . . . . ?
C17 C13 Cr01 C15 79.6(4) . . . . ?
C14 C13 Cr01 C15 -37.3(3) . . . . ?
C17 C13 Cr01 C16 37.6(3) . . . . ?
C14 C13 Cr01 C16 -79.3(4) . . . . ?
C17 C13 Cr01 C14 116.9(5) . . . . ?
C14 C13 Cr01 C17 -116.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 1001256'
#######################################################################
#
#                 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_7b_Si_NMes_ks179

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H38 Cr N3 Si2'
_chemical_formula_weight         500.77

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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                   9.4360(14)
_cell_length_b                   26.567(4)
_cell_length_c                   11.3270(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.782(3)
_cell_angle_gamma                90.00
_cell_volume                     2688.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8564
_cell_measurement_theta_min      2.4055
_cell_measurement_theta_max      29.9825

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31476
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         30.07
_reflns_number_total             7880
_reflns_number_gt                6367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0390P)²+1.8370P] 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         7880
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.034
_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 -0.01434(19) 0.15150(6) 0.05245(17) 0.0186(3) Uani 1 1 d . . .
C2 C -0.1377(2) 0.16141(7) 0.0924(2) 0.0271(4) Uani 1 1 d . . .
H2 H -0.2287 0.1730 0.0341 0.032 Uiso 1 1 calc R . .
C3 C -0.1283(2) 0.15439(8) 0.2164(2) 0.0310(4) Uani 1 1 d . . .
H3 H -0.2130 0.1610 0.2419 0.037 Uiso 1 1 calc R . .
C4 C 0.0030(2) 0.13791(8) 0.30264(19) 0.0285(4) Uani 1 1 d . . .
H4 H 0.0085 0.1335 0.3872 0.034 Uiso 1 1 calc R . .
C5 C 0.1269(2) 0.12782(7) 0.26618(17) 0.0227(4) Uani 1 1 d . . .
H5 H 0.2171 0.1167 0.3263 0.027 Uiso 1 1 calc R . .
C6 C 0.12081(19) 0.13379(6) 0.14166(16) 0.0172(3) Uani 1 1 d . . .
C7 C 0.3686(2) 0.03389(8) 0.24756(19) 0.0294(4) Uani 1 1 d . . .
H7A H 0.3124 0.0405 0.3052 0.044 Uiso 1 1 calc R . .
H7B H 0.4645 0.0180 0.2929 0.044 Uiso 1 1 calc R . .
H7C H 0.3106 0.0114 0.1810 0.044 Uiso 1 1 calc R . .
C8 C 0.5173(2) 0.13716(8) 0.30631(17) 0.0283(4) Uani 1 1 d . . .
H8A H 0.4602 0.1449 0.3626 0.042 Uiso 1 1 calc R . .
H8B H 0.5399 0.1684 0.2702 0.042 Uiso 1 1 calc R . .
H8C H 0.6109 0.1203 0.3530 0.042 Uiso 1 1 calc R . .
C9 C 0.51038(19) 0.07959(7) 0.07012(17) 0.0231(4) Uani 1 1 d . . .
H9A H 0.5307 0.1107 0.0319 0.035 Uiso 1 1 calc R . .
H9B H 0.4514 0.0567 0.0048 0.035 Uiso 1 1 calc R . .
H9C H 0.6052 0.0634 0.1168 0.035 Uiso 1 1 calc R . .
C10 C -0.2820(2) 0.10313(8) -0.2092(2) 0.0347(5) Uani 1 1 d . . .
H10A H -0.3126 0.1009 -0.1345 0.052 Uiso 1 1 calc R . .
H10B H -0.2229 0.0733 -0.2142 0.052 Uiso 1 1 calc R . .
H10C H -0.3711 0.1048 -0.2834 0.052 Uiso 1 1 calc R . .
C11 C -0.2802(2) 0.21893(8) -0.2028(2) 0.0346(5) Uani 1 1 d . . .
H11A H -0.2177 0.2488 -0.1983 0.052 Uiso 1 1 calc R . .
H11B H -0.3169 0.2185 -0.1311 0.052 Uiso 1 1 calc R . .
H11C H -0.3654 0.2199 -0.2801 0.052 Uiso 1 1 calc R . .
C12 C -0.1097(2) 0.16447(8) -0.34358(18) 0.0286(4) Uani 1 1 d . . .
H12A H -0.0491 0.1947 -0.3400 0.043 Uiso 1 1 calc R . .
H12B H -0.1993 0.1660 -0.4174 0.043 Uiso 1 1 calc R . .
H12C H -0.0509 0.1346 -0.3484 0.043 Uiso 1 1 calc R . .
C13 C 0.1704(2) 0.24685(7) -0.01949(19) 0.0240(4) Uani 1 1 d . . .
H13 H 0.0835 0.2607 -0.0070 0.029 Uiso 1 1 calc R . .
C14 C 0.2963(2) 0.22970(7) 0.07342(17) 0.0226(4) Uani 1 1 d . . .
H14 H 0.3105 0.2297 0.1603 0.027 Uiso 1 1 calc R . .
C15 C 0.40062(19) 0.21206(7) 0.01601(16) 0.0199(3) Uani 1 1 d . . .
H15 H 0.4956 0.1974 0.0573 0.024 Uiso 1 1 calc R . .
C16 C 0.3375(2) 0.22022(6) -0.11305(16) 0.0203(3) Uani 1 1 d . . .
H16 H 0.3845 0.2134 -0.1740 0.024 Uiso 1 1 calc R . .
C17 C 0.1932(2) 0.24024(6) -0.13660(17) 0.0224(3) Uani 1 1 d . . .
H17 H 0.1237 0.2479 -0.2161 0.027 Uiso 1 1 calc R . .
C18 C 0.21262(17) 0.07865(6) -0.24095(15) 0.0151(3) Uani 1 1 d . . .
C19 C 0.25863(19) 0.08729(6) -0.34648(15) 0.0186(3) Uani 1 1 d . . .
C20 C 0.2533(2) 0.04764(7) -0.42718(16) 0.0225(4) Uani 1 1 d . . .
H20 H 0.2844 0.0531 -0.4980 0.027 Uiso 1 1 calc R . .
C21 C 0.2037(2) 0.00010(7) -0.40772(16) 0.0217(3) Uani 1 1 d . . .
C22 C 0.15907(19) -0.00766(6) -0.30348(17) 0.0211(3) Uani 1 1 d . . .
H22 H 0.1252 -0.0401 -0.2897 0.025 Uiso 1 1 calc R . .
C23 C 0.16248(19) 0.03060(6) -0.21882(16) 0.0182(3) Uani 1 1 d . . .
C24 C 0.3098(2) 0.13874(7) -0.37037(17) 0.0271(4) Uani 1 1 d . . .
H24A H 0.3259 0.1391 -0.4516 0.041 Uiso 1 1 calc R . .
H24B H 0.4037 0.1471 -0.3049 0.041 Uiso 1 1 calc R . .
H24C H 0.2333 0.1636 -0.3701 0.041 Uiso 1 1 calc R . .
C25 C 0.1964(2) -0.04185(7) -0.49954(19) 0.0310(4) Uani 1 1 d . . .
H25A H 0.1594 -0.0726 -0.4715 0.047 Uiso 1 1 calc R . .
H25B H 0.2966 -0.0480 -0.5048 0.047 Uiso 1 1 calc R . .
H25C H 0.1285 -0.0322 -0.5819 0.047 Uiso 1 1 calc R . .
C26 C 0.1118(2) 0.02054(7) -0.10818(18) 0.0254(4) Uani 1 1 d . . .
H26A H 0.0347 -0.0057 -0.1293 0.038 Uiso 1 1 calc R . .
H26B H 0.0706 0.0515 -0.0851 0.038 Uiso 1 1 calc R . .
H26C H 0.1972 0.0093 -0.0379 0.038 Uiso 1 1 calc R . .
N1 N -0.00936(15) 0.15678(5) -0.06806(13) 0.0171(3) Uani 1 1 d . . .
N2 N 0.23588(15) 0.12389(5) 0.09433(13) 0.0154(3) Uani 1 1 d . . .
N3 N 0.21365(15) 0.11786(5) -0.16161(12) 0.0147(3) Uani 1 1 d . . .
Si1 Si -0.16658(5) 0.160842(18) -0.20071(5) 0.02035(10) Uani 1 1 d . . .
Si2 Si 0.40375(5) 0.094673(19) 0.17799(4) 0.01858(10) Uani 1 1 d . . .
Cr01 Cr 0.19924(3) 0.161131(9) -0.06033(2) 0.01238(6) Uani 1 1 d . . .


_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
C1 N1 1.388(2) . ?
C1 C2 1.403(2) . ?
C1 C6 1.428(2) . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(2) . ?
C5 H5 0.9500 . ?
C6 N2 1.382(2) . ?
C7 Si2 1.8726(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.879(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.8594(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si1 1.865(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si1 1.875(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.864(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.386(3) . ?
C13 C17 1.421(3) . ?
C13 Cr01 2.3569(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.422(2) . ?
C14 Cr01 2.3577(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(2) . ?
C15 Cr01 2.2652(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(3) . ?
C16 Cr01 2.2416(17) . ?
C16 H16 0.9500 . ?
C17 Cr01 2.2661(17) . ?
C17 H17 0.9500 . ?
C18 N3 1.374(2) . ?
C18 C23 1.412(2) . ?
C18 C19 1.416(2) . ?
C19 C20 1.385(2) . ?
C19 C24 1.503(2) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C25 1.511(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C26 1.502(2) . ?
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 . ?
N1 Si1 1.7421(15) . ?
N1 Cr01 1.9454(14) . ?
N2 Si2 1.7444(15) . ?
N2 Cr01 1.9435(14) . ?
N3 Cr01 1.6603(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 126.32(17) . . ?
N1 C1 C6 115.08(14) . . ?
C2 C1 C6 118.59(17) . . ?
C3 C2 C1 120.68(19) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.58(17) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.13(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.86(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N2 C6 C5 125.87(16) . . ?
N2 C6 C1 114.98(15) . . ?
C5 C6 C1 119.14(15) . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 108.51(16) . . ?
C14 C13 Cr01 72.93(10) . . ?
C17 C13 Cr01 68.64(10) . . ?
C14 C13 H13 125.7 . . ?
C17 C13 H13 125.7 . . ?
Cr01 C13 H13 124.3 . . ?
C13 C14 C15 108.15(16) . . ?
C13 C14 Cr01 72.87(10) . . ?
C15 C14 Cr01 68.57(9) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Cr01 C14 H14 124.2 . . ?
C16 C15 C14 107.50(16) . . ?
C16 C15 Cr01 70.90(9) . . ?
C14 C15 Cr01 75.67(10) . . ?
C16 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
Cr01 C15 H15 119.1 . . ?
C17 C16 C15 108.41(15) . . ?
C17 C16 Cr01 72.79(10) . . ?
C15 C16 Cr01 72.73(10) . . ?
C17 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
Cr01 C16 H16 120.4 . . ?
C16 C17 C13 107.35(16) . . ?
C16 C17 Cr01 70.89(10) . . ?
C13 C17 Cr01 75.62(10) . . ?
C16 C17 H17 126.3 . . ?
C13 C17 H17 126.3 . . ?
Cr01 C17 H17 119.1 . . ?
N3 C18 C23 120.12(15) . . ?
N3 C18 C19 119.33(15) . . ?
C23 C18 C19 120.53(15) . . ?
C20 C19 C18 118.56(16) . . ?
C20 C19 C24 121.23(16) . . ?
C18 C19 C24 120.21(15) . . ?
C19 C20 C21 121.97(17) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 118.62(16) . . ?
C20 C21 C25 120.29(17) . . ?
C22 C21 C25 121.08(17) . . ?
C21 C22 C23 122.08(16) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 118.24(16) . . ?
C22 C23 C26 120.16(16) . . ?
C18 C23 C26 121.60(15) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 N1 Si1 124.43(11) . . ?
C1 N1 Cr01 108.42(11) . . ?
Si1 N1 Cr01 127.12(8) . . ?
C6 N2 Si2 124.29(12) . . ?
C6 N2 Cr01 108.59(11) . . ?
Si2 N2 Cr01 125.67(7) . . ?
C18 N3 Cr01 172.81(12) . . ?
N1 Si1 C12 110.41(8) . . ?
N1 Si1 C10 108.34(9) . . ?
C12 Si1 C10 108.90(10) . . ?
N1 Si1 C11 112.74(9) . . ?
C12 Si1 C11 105.65(10) . . ?
C10 Si1 C11 110.74(10) . . ?
N2 Si2 C9 109.13(7) . . ?
N2 Si2 C7 111.07(8) . . ?
C9 Si2 C7 107.29(9) . . ?
N2 Si2 C8 110.17(8) . . ?
C9 Si2 C8 110.08(9) . . ?
C7 Si2 C8 109.06(9) . . ?
N3 Cr01 N2 103.88(6) . . ?
N3 Cr01 N1 103.56(6) . . ?
N2 Cr01 N1 83.92(6) . . ?
N3 Cr01 C16 96.70(7) . . ?
N2 Cr01 C16 130.30(6) . . ?
N1 Cr01 C16 134.17(6) . . ?
N3 Cr01 C15 115.60(7) . . ?
N2 Cr01 C15 94.37(6) . . ?
N1 Cr01 C15 139.90(6) . . ?
C16 Cr01 C15 36.36(6) . . ?
N3 Cr01 C17 112.11(7) . . ?
N2 Cr01 C17 142.29(6) . . ?
N1 Cr01 C17 97.87(6) . . ?
C16 Cr01 C17 36.33(7) . . ?
C15 Cr01 C17 60.44(7) . . ?
N3 Cr01 C13 147.66(7) . . ?
N2 Cr01 C13 108.26(6) . . ?
N1 Cr01 C13 83.51(6) . . ?
C16 Cr01 C13 59.31(6) . . ?
C15 Cr01 C13 58.91(7) . . ?
C17 Cr01 C13 35.74(7) . . ?
N3 Cr01 C14 151.36(7) . . ?
N2 Cr01 C14 83.95(6) . . ?
N1 Cr01 C14 104.65(6) . . ?
C16 Cr01 C14 59.40(6) . . ?
C15 Cr01 C14 35.76(6) . . ?
C17 Cr01 C14 59.02(7) . . ?
C13 Cr01 C14 34.20(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 C1 C2 C3 179.77(17) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 N2 -178.57(16) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
N1 C1 C6 N2 -0.8(2) . . . . ?
C2 C1 C6 N2 178.65(15) . . . . ?
N1 C1 C6 C5 179.30(15) . . . . ?
C2 C1 C6 C5 -1.2(2) . . . . ?
C17 C13 C14 C15 0.1(2) . . . . ?
Cr01 C13 C14 C15 59.78(12) . . . . ?
C17 C13 C14 Cr01 -59.69(12) . . . . ?
C13 C14 C15 C16 1.73(19) . . . . ?
Cr01 C14 C15 C16 64.24(11) . . . . ?
C13 C14 C15 Cr01 -62.51(12) . . . . ?
C14 C15 C16 C17 -2.90(19) . . . . ?
Cr01 C15 C16 C17 64.53(12) . . . . ?
C14 C15 C16 Cr01 -67.43(12) . . . . ?
C15 C16 C17 C13 2.95(19) . . . . ?
Cr01 C16 C17 C13 67.44(12) . . . . ?
C15 C16 C17 Cr01 -64.49(12) . . . . ?
C14 C13 C17 C16 -1.9(2) . . . . ?
Cr01 C13 C17 C16 -64.27(12) . . . . ?
C14 C13 C17 Cr01 62.39(13) . . . . ?
N3 C18 C19 C20 -178.38(15) . . . . ?
C23 C18 C19 C20 0.0(2) . . . . ?
N3 C18 C19 C24 0.8(2) . . . . ?
C23 C18 C19 C24 179.14(16) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C24 C19 C20 C21 -178.80(18) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C19 C20 C21 C25 178.67(17) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C25 C21 C22 C23 -178.94(16) . . . . ?
C21 C22 C23 C18 0.2(3) . . . . ?
C21 C22 C23 C26 179.43(17) . . . . ?
N3 C18 C23 C22 178.11(15) . . . . ?
C19 C18 C23 C22 -0.3(2) . . . . ?
N3 C18 C23 C26 -1.1(2) . . . . ?
C19 C18 C23 C26 -179.47(16) . . . . ?
C2 C1 N1 Si1 -17.7(2) . . . . ?
C6 C1 N1 Si1 161.79(12) . . . . ?
C2 C1 N1 Cr01 160.34(15) . . . . ?
C6 C1 N1 Cr01 -20.21(17) . . . . ?
C5 C6 N2 Si2 8.2(2) . . . . ?
C1 C6 N2 Si2 -171.65(11) . . . . ?
C5 C6 N2 Cr01 -158.66(14) . . . . ?
C1 C6 N2 Cr01 21.51(17) . . . . ?
C23 C18 N3 Cr01 -21.0(11) . . . . ?
C19 C18 N3 Cr01 157.4(9) . . . . ?
C1 N1 Si1 C12 -177.24(14) . . . . ?
Cr01 N1 Si1 C12 5.14(13) . . . . ?
C1 N1 Si1 C10 -58.06(16) . . . . ?
Cr01 N1 Si1 C10 124.31(11) . . . . ?
C1 N1 Si1 C11 64.86(16) . . . . ?
Cr01 N1 Si1 C11 -112.77(12) . . . . ?
C6 N2 Si2 C9 170.60(13) . . . . ?
Cr01 N2 Si2 C9 -24.79(12) . . . . ?
C6 N2 Si2 C7 52.52(16) . . . . ?
Cr01 N2 Si2 C7 -142.88(10) . . . . ?
C6 N2 Si2 C8 -68.43(15) . . . . ?
Cr01 N2 Si2 C8 96.17(11) . . . . ?
C18 N3 Cr01 N2 53.2(10) . . . . ?
C18 N3 Cr01 N1 -33.8(10) . . . . ?
C18 N3 Cr01 C16 -172.4(10) . . . . ?
C18 N3 Cr01 C15 155.1(10) . . . . ?
C18 N3 Cr01 C17 -138.3(10) . . . . ?
C18 N3 Cr01 C13 -133.2(9) . . . . ?
C18 N3 Cr01 C14 156.3(9) . . . . ?
C6 N2 Cr01 N3 -128.49(11) . . . . ?
Si2 N2 Cr01 N3 64.90(10) . . . . ?
C6 N2 Cr01 N1 -25.98(11) . . . . ?
Si2 N2 Cr01 N1 167.41(10) . . . . ?
C6 N2 Cr01 C16 119.97(11) . . . . ?
Si2 N2 Cr01 C16 -46.65(13) . . . . ?
C6 N2 Cr01 C15 113.78(11) . . . . ?
Si2 N2 Cr01 C15 -52.83(10) . . . . ?
C6 N2 Cr01 C17 69.03(15) . . . . ?
Si2 N2 Cr01 C17 -97.58(12) . . . . ?
C6 N2 Cr01 C13 55.12(12) . . . . ?
Si2 N2 Cr01 C13 -111.50(10) . . . . ?
C6 N2 Cr01 C14 79.52(11) . . . . ?
Si2 N2 Cr01 C14 -87.10(10) . . . . ?
C1 N1 Cr01 N3 128.30(11) . . . . ?
Si1 N1 Cr01 N3 -53.76(11) . . . . ?
C1 N1 Cr01 N2 25.45(11) . . . . ?
Si1 N1 Cr01 N2 -156.62(10) . . . . ?
C1 N1 Cr01 C16 -118.01(12) . . . . ?
Si1 N1 Cr01 C16 59.92(13) . . . . ?
C1 N1 Cr01 C15 -64.12(15) . . . . ?
Si1 N1 Cr01 C15 113.82(11) . . . . ?
C1 N1 Cr01 C17 -116.60(11) . . . . ?
Si1 N1 Cr01 C17 61.34(11) . . . . ?
C1 N1 Cr01 C13 -83.77(11) . . . . ?
Si1 N1 Cr01 C13 94.16(10) . . . . ?
C1 N1 Cr01 C14 -56.66(12) . . . . ?
Si1 N1 Cr01 C14 121.28(10) . . . . ?
C17 C16 Cr01 N3 118.69(11) . . . . ?
C15 C16 Cr01 N3 -125.05(11) . . . . ?
C17 C16 Cr01 N2 -126.71(11) . . . . ?
C15 C16 Cr01 N2 -10.44(14) . . . . ?
C17 C16 Cr01 N1 2.37(14) . . . . ?
C15 C16 Cr01 N1 118.63(11) . . . . ?
C17 C16 Cr01 C15 -116.26(15) . . . . ?
C15 C16 Cr01 C17 116.26(15) . . . . ?
C17 C16 Cr01 C13 -38.18(10) . . . . ?
C15 C16 Cr01 C13 78.08(11) . . . . ?
C17 C16 Cr01 C14 -78.15(11) . . . . ?
C15 C16 Cr01 C14 38.11(10) . . . . ?
C16 C15 Cr01 N3 64.37(12) . . . . ?
C14 C15 Cr01 N3 179.00(10) . . . . ?
C16 C15 Cr01 N2 172.03(11) . . . . ?
C14 C15 Cr01 N2 -73.33(11) . . . . ?
C16 C15 Cr01 N1 -102.23(13) . . . . ?
C14 C15 Cr01 N1 12.41(16) . . . . ?
C14 C15 Cr01 C16 114.64(15) . . . . ?
C16 C15 Cr01 C17 -37.64(10) . . . . ?
C14 C15 Cr01 C17 76.99(11) . . . . ?
C16 C15 Cr01 C13 -79.26(12) . . . . ?
C14 C15 Cr01 C13 35.38(10) . . . . ?
C16 C15 Cr01 C14 -114.64(15) . . . . ?
C16 C17 Cr01 N3 -70.13(11) . . . . ?
C13 C17 Cr01 N3 175.38(11) . . . . ?
C16 C17 Cr01 N2 91.49(13) . . . . ?
C13 C17 Cr01 N2 -23.01(16) . . . . ?
C16 C17 Cr01 N1 -178.29(10) . . . . ?
C13 C17 Cr01 N1 67.22(11) . . . . ?
C13 C17 Cr01 C16 -114.49(15) . . . . ?
C16 C17 Cr01 C15 37.68(10) . . . . ?
C13 C17 Cr01 C15 -76.81(11) . . . . ?
C16 C17 Cr01 C13 114.49(15) . . . . ?
C16 C17 Cr01 C14 79.30(11) . . . . ?
C13 C17 Cr01 C14 -35.19(11) . . . . ?
C14 C13 Cr01 N3 -126.50(14) . . . . ?
C17 C13 Cr01 N3 -8.02(18) . . . . ?
C14 C13 Cr01 N2 46.94(12) . . . . ?
C17 C13 Cr01 N2 165.42(10) . . . . ?
C14 C13 Cr01 N1 128.33(11) . . . . ?
C17 C13 Cr01 N1 -113.19(11) . . . . ?
C14 C13 Cr01 C16 -79.66(11) . . . . ?
C17 C13 Cr01 C16 38.82(11) . . . . ?
C14 C13 Cr01 C15 -37.01(10) . . . . ?
C17 C13 Cr01 C15 81.46(12) . . . . ?
C14 C13 Cr01 C17 -118.48(16) . . . . ?
C17 C13 Cr01 C14 118.48(16) . . . . ?
C13 C14 Cr01 N3 116.23(16) . . . . ?
C15 C14 Cr01 N3 -1.9(2) . . . . ?
C13 C14 Cr01 N2 -135.75(11) . . . . ?
C15 C14 Cr01 N2 106.15(11) . . . . ?
C13 C14 Cr01 N1 -53.67(12) . . . . ?
C15 C14 Cr01 N1 -171.77(10) . . . . ?
C13 C14 Cr01 C16 79.34(12) . . . . ?
C15 C14 Cr01 C16 -38.76(10) . . . . ?
C13 C14 Cr01 C15 118.10(16) . . . . ?
C13 C14 Cr01 C17 36.79(11) . . . . ?
C15 C14 Cr01 C17 -81.31(11) . . . . ?
C15 C14 Cr01 C13 -118.10(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 1001257'
#######################################################################
#
#                 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_8_Np_NAd_ks172

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H46 Cr N3'
_chemical_formula_weight         512.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'C 2/m'

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

_cell_length_a                   15.964(3)
_cell_length_b                   13.0182(19)
_cell_length_c                   14.345(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.436(5)
_cell_angle_gamma                90.00
_cell_volume                     2735.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4040
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.68

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12656
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         28.00
_reflns_number_total             3404
_reflns_number_gt                2645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0535P)²+2.0007P] 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         3404
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1 C 0.62220(13) 0.05348(16) 0.57420(15) 0.0257(4) Uani 1 1 d . . .
H1 H 0.6101 0.0897 0.6250 0.031 Uiso 1 1 calc R . .
C2 C 0.63975(13) 0.10783(14) 0.50043(14) 0.0210(4) Uani 1 1 d . . .
H2 H 0.6391 0.1808 0.5008 0.025 Uiso 1 1 calc R . .
C3 C 0.65850(12) 0.05529(13) 0.42525(13) 0.0162(4) Uani 1 1 d . . .
C4 C 0.67673(12) 0.20729(12) 0.33178(14) 0.0178(4) Uani 1 1 d . . .
H4A H 0.7258 0.2264 0.3094 0.021 Uiso 1 1 calc R . .
H4B H 0.6891 0.2429 0.3969 0.021 Uiso 1 1 calc R . .
C5 C 0.58499(12) 0.24620(12) 0.25222(14) 0.0175(4) Uani 1 1 d . . .
C6 C 0.56431(14) 0.19379(15) 0.15061(15) 0.0254(4) Uani 1 1 d . . .
H6A H 0.5589 0.1195 0.1580 0.038 Uiso 1 1 calc R . .
H6B H 0.6139 0.2076 0.1284 0.038 Uiso 1 1 calc R . .
H6C H 0.5068 0.2205 0.1000 0.038 Uiso 1 1 calc R . .
C7 C 0.59364(15) 0.36242(14) 0.24126(17) 0.0292(5) Uani 1 1 d . . .
H7A H 0.6069 0.3958 0.3068 0.044 Uiso 1 1 calc R . .
H7B H 0.5362 0.3894 0.1907 0.044 Uiso 1 1 calc R . .
H7C H 0.6433 0.3764 0.2193 0.044 Uiso 1 1 calc R . .
C8 C 0.50680(13) 0.22481(15) 0.28620(16) 0.0248(4) Uani 1 1 d . . .
H8A H 0.5198 0.2584 0.3516 0.037 Uiso 1 1 calc R . .
H8B H 0.5011 0.1506 0.2934 0.037 Uiso 1 1 calc R . .
H8C H 0.4496 0.2518 0.2353 0.037 Uiso 1 1 calc R . .
C9 C 0.73999(17) 0.0000 0.09845(18) 0.0139(5) Uani 1 2 d S . .
C10 C 0.64522(17) 0.0000 0.00879(18) 0.0162(5) Uani 1 2 d S . .
H10A H 0.6105 -0.0616 0.0129 0.019 Uiso 0.50 1 calc PR . .
H10B H 0.6105 0.0616 0.0129 0.019 Uiso 0.50 1 calc PR . .
C11 C 0.65638(19) 0.0000 -0.0927(2) 0.0195(5) Uani 1 2 d S . .
H11 H 0.5949 0.0000 -0.1502 0.023 Uiso 1 2 calc SR . .
C12 C 0.70948(14) 0.09647(14) -0.09889(14) 0.0234(4) Uani 1 1 d . . .
H12A H 0.7162 0.0976 -0.1646 0.028 Uiso 1 1 calc R . .
H12B H 0.6755 0.1587 -0.0949 0.028 Uiso 1 1 calc R . .
C13 C 0.80397(13) 0.09623(14) -0.01119(14) 0.0209(4) Uani 1 1 d . . .
H13 H 0.8384 0.1589 -0.0157 0.025 Uiso 1 1 calc R . .
C14 C 0.79279(13) 0.09681(13) 0.09018(14) 0.0181(4) Uani 1 1 d . . .
H14A H 0.7591 0.1592 0.0947 0.022 Uiso 1 1 calc R . .
H14B H 0.8536 0.0981 0.1471 0.022 Uiso 1 1 calc R . .
C15 C 0.85712(19) 0.0000 -0.0174(2) 0.0229(6) Uani 1 2 d S . .
H15A H 0.8655 0.0000 -0.0822 0.027 Uiso 1 2 calc SR . .
H15B H 0.9182 0.0000 0.0392 0.027 Uiso 1 2 calc SR . .
C16 C 0.86672(14) 0.05314(18) 0.47183(16) 0.0337(5) Uani 1 1 d . . .
H16 H 0.8533 0.0958 0.5179 0.040 Uiso 1 1 calc R . .
C17 C 0.88987(13) 0.08734(16) 0.39253(17) 0.0312(5) Uani 1 1 d . . .
H17 H 0.8936 0.1568 0.3742 0.037 Uiso 1 1 calc R . .
C18 C 0.90656(19) 0.0000 0.3451(2) 0.0287(7) Uani 1 2 d S . .
H18 H 0.9258 0.0000 0.2903 0.034 Uiso 1 2 calc SR . .
N2 N 0.73040(14) 0.0000 0.19432(15) 0.0146(4) Uani 1 2 d S . .
N1 N 0.68068(10) 0.09662(10) 0.34953(11) 0.0152(3) Uani 1 1 d . . .
Cr01 Cr 0.75904(3) 0.0000 0.31880(3) 0.01333(12) Uani 1 2 d S . .


_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
C1 C2 1.391(3) . ?
C1 C1 1.392(4) 6 ?
C1 H1 0.9500 . ?
C2 C3 1.406(2) . ?
C2 H2 0.9500 . ?
C3 N1 1.379(2) . ?
C3 C3 1.439(3) 6 ?
C4 N1 1.460(2) . ?
C4 C5 1.541(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.522(3) . ?
C5 C7 1.533(2) . ?
C5 C8 1.535(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N2 1.443(3) . ?
C9 C14 1.547(2) . ?
C9 C14 1.547(2) 6 ?
C9 C10 1.548(3) . ?
C10 C11 1.536(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.537(2) . ?
C11 C12 1.537(2) 6 ?
C11 H11 1.0000 . ?
C12 C13 1.532(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.534(3) . ?
C13 C15 1.536(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C13 1.536(2) 6 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C16 1.384(5) 6 ?
C16 C17 1.401(3) . ?
C16 Cr01 2.292(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(3) . ?
C17 Cr01 2.240(2) . ?
C17 H17 0.9500 . ?
C18 C17 1.404(3) 6 ?
C18 Cr01 2.232(3) . ?
C18 H18 0.9500 . ?
N2 Cr01 1.658(2) . ?
N1 Cr01 1.9442(15) . ?
Cr01 N1 1.9442(15) 6 ?
Cr01 C17 2.240(2) 6 ?
Cr01 C16 2.292(2) 6 ?

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
C2 C1 C1 120.57(11) . 6 ?
C2 C1 H1 119.7 . . ?
C1 C1 H1 119.7 6 . ?
C1 C2 C3 120.32(18) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N1 C3 C2 127.89(16) . . ?
N1 C3 C3 112.97(9) . 6 ?
C2 C3 C3 119.10(11) . 6 ?
N1 C4 C5 114.58(14) . . ?
N1 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C7 109.77(16) . . ?
C6 C5 C8 109.20(15) . . ?
C7 C5 C8 109.23(15) . . ?
C6 C5 C4 110.01(14) . . ?
C7 C5 C4 107.61(15) . . ?
C8 C5 C4 111.01(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C14 109.92(13) . . ?
N2 C9 C14 109.92(13) . 6 ?
C14 C9 C14 109.1(2) . 6 ?
N2 C9 C10 110.7(2) . . ?
C14 C9 C10 108.58(13) . . ?
C14 C9 C10 108.58(13) 6 . ?
C11 C10 C9 110.1(2) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 109.22(14) . . ?
C10 C11 C12 109.22(14) . 6 ?
C12 C11 C12 109.6(2) . 6 ?
C10 C11 H11 109.6 . . ?
C12 C11 H11 109.6 . . ?
C12 C11 H11 109.6 6 . ?
C13 C12 C11 109.65(16) . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 109.31(15) . . ?
C12 C13 C15 109.89(17) . . ?
C14 C13 C15 109.55(16) . . ?
C12 C13 H13 109.4 . . ?
C14 C13 H13 109.4 . . ?
C15 C13 H13 109.4 . . ?
C13 C14 C9 109.94(15) . . ?
C13 C14 H14A 109.7 . . ?
C9 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C9 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C13 C15 C13 109.3(2) 6 . ?
C13 C15 H15A 109.8 6 . ?
C13 C15 H15A 109.8 . . ?
C13 C15 H15B 109.8 6 . ?
C13 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C16 C16 C17 108.53(13) 6 . ?
C16 C16 Cr01 72.43(6) 6 . ?
C17 C16 Cr01 69.99(12) . . ?
C16 C16 H16 125.7 6 . ?
C17 C16 H16 125.7 . . ?
Cr01 C16 H16 123.5 . . ?
C16 C17 C18 107.4(2) . . ?
C16 C17 Cr01 74.01(12) . . ?
C18 C17 Cr01 71.40(14) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
Cr01 C17 H17 120.1 . . ?
C17 C18 C17 108.2(3) 6 . ?
C17 C18 Cr01 72.00(14) 6 . ?
C17 C18 Cr01 72.00(14) . . ?
C17 C18 H18 125.9 6 . ?
C17 C18 H18 125.9 . . ?
Cr01 C18 H18 121.8 . . ?
C9 N2 Cr01 159.76(18) . . ?
C3 N1 C4 121.05(14) . . ?
C3 N1 Cr01 108.43(11) . . ?
C4 N1 Cr01 125.87(12) . . ?
N2 Cr01 N1 108.52(7) . 6 ?
N2 Cr01 N1 108.52(7) . . ?
N1 Cr01 N1 80.63(9) 6 . ?
N2 Cr01 C18 90.13(10) . . ?
N1 Cr01 C18 133.83(5) 6 . ?
N1 Cr01 C18 133.83(5) . . ?
N2 Cr01 C17 108.33(9) . . ?
N1 Cr01 C17 141.68(8) 6 . ?
N1 Cr01 C17 97.34(7) . . ?
C18 Cr01 C17 36.60(7) . . ?
N2 Cr01 C17 108.33(9) . 6 ?
N1 Cr01 C17 97.34(7) 6 6 ?
N1 Cr01 C17 141.68(8) . 6 ?
C18 Cr01 C17 36.60(7) . 6 ?
C17 Cr01 C17 61.01(11) . 6 ?
N2 Cr01 C16 144.32(9) . . ?
N1 Cr01 C16 106.46(8) 6 . ?
N1 Cr01 C16 83.84(7) . . ?
C18 Cr01 C16 59.94(9) . . ?
C17 Cr01 C16 36.00(8) . . ?
C17 Cr01 C16 59.84(8) 6 . ?
N2 Cr01 C16 144.32(9) . 6 ?
N1 Cr01 C16 83.84(7) 6 6 ?
N1 Cr01 C16 106.46(8) . 6 ?
C18 Cr01 C16 59.94(9) . 6 ?
C17 Cr01 C16 59.84(8) . 6 ?
C17 Cr01 C16 36.00(8) 6 6 ?
C16 Cr01 C16 35.14(12) . 6 ?

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
C1 C1 C2 C3 -0.5(2) 6 . . . ?
C1 C2 C3 N1 -177.24(18) . . . . ?
C1 C2 C3 C3 0.5(2) . . . 6 ?
N1 C4 C5 C6 -59.0(2) . . . . ?
N1 C4 C5 C7 -178.58(15) . . . . ?
N1 C4 C5 C8 61.95(19) . . . . ?
N2 C9 C10 C11 180.0 . . . . ?
C14 C9 C10 C11 59.27(13) . . . . ?
C14 C9 C10 C11 -59.27(13) 6 . . . ?
C9 C10 C11 C12 -59.90(15) . . . . ?
C9 C10 C11 C12 59.90(15) . . . 6 ?
C10 C11 C12 C13 60.2(2) . . . . ?
C12 C11 C12 C13 -59.4(2) 6 . . . ?
C11 C12 C13 C14 -60.6(2) . . . . ?
C11 C12 C13 C15 59.7(2) . . . . ?
C12 C13 C14 C9 60.52(19) . . . . ?
C15 C13 C14 C9 -59.9(2) . . . . ?
N2 C9 C14 C13 179.35(16) . . . . ?
C14 C9 C14 C13 58.7(2) 6 . . . ?
C10 C9 C14 C13 -59.5(2) . . . . ?
C12 C13 C15 C13 -59.6(3) . . . 6 ?
C14 C13 C15 C13 60.5(3) . . . 6 ?
C16 C16 C17 C18 -1.52(19) 6 . . . ?
Cr01 C16 C17 C18 -64.07(16) . . . . ?
C16 C16 C17 Cr01 62.55(6) 6 . . . ?
C16 C17 C18 C17 2.5(3) . . . 6 ?
Cr01 C17 C18 C17 -63.36(19) . . . 6 ?
C16 C17 C18 Cr01 65.81(15) . . . . ?
C14 C9 N2 Cr01 -60.07(14) . . . . ?
C14 C9 N2 Cr01 60.07(14) 6 . . . ?
C10 C9 N2 Cr01 180.0 . . . . ?
C2 C3 N1 C4 -7.4(3) . . . . ?
C3 C3 N1 C4 174.74(12) 6 . . . ?
C2 C3 N1 Cr01 149.76(16) . . . . ?
C3 C3 N1 Cr01 -28.12(10) 6 . . . ?
C5 C4 N1 C3 -92.28(19) . . . . ?
C5 C4 N1 Cr01 114.77(15) . . . . ?
C9 N2 Cr01 N1 -136.98(5) . . . 6 ?
C9 N2 Cr01 N1 136.98(5) . . . . ?
C9 N2 Cr01 C18 0.0 . . . . ?
C9 N2 Cr01 C17 32.33(6) . . . . ?
C9 N2 Cr01 C17 -32.33(6) . . . 6 ?
C9 N2 Cr01 C16 31.17(11) . . . . ?
C9 N2 Cr01 C16 -31.17(11) . . . 6 ?
C3 N1 Cr01 N2 141.20(11) . . . . ?
C4 N1 Cr01 N2 -63.05(15) . . . . ?
C3 N1 Cr01 N1 34.69(13) . . . 6 ?
C4 N1 Cr01 N1 -169.56(11) . . . 6 ?
C3 N1 Cr01 C18 -109.85(14) . . . . ?
C4 N1 Cr01 C18 45.90(19) . . . . ?
C3 N1 Cr01 C17 -106.62(12) . . . . ?
C4 N1 Cr01 C17 49.13(15) . . . . ?
C3 N1 Cr01 C17 -55.31(17) . . . 6 ?
C4 N1 Cr01 C17 100.44(17) . . . 6 ?
C3 N1 Cr01 C16 -73.17(12) . . . . ?
C4 N1 Cr01 C16 82.58(15) . . . . ?
C3 N1 Cr01 C16 -45.98(13) . . . 6 ?
C4 N1 Cr01 C16 109.77(15) . . . 6 ?
C17 C18 Cr01 N2 -121.63(13) 6 . . . ?
C17 C18 Cr01 N2 121.63(13) . . . . ?
C17 C18 Cr01 N1 -5.37(19) 6 . . 6 ?
C17 C18 Cr01 N1 -122.11(12) . . . 6 ?
C17 C18 Cr01 N1 122.11(12) 6 . . . ?
C17 C18 Cr01 N1 5.37(19) . . . . ?
C17 C18 Cr01 C17 116.7(3) 6 . . . ?
C17 C18 Cr01 C17 -116.7(3) . . . 6 ?
C17 C18 Cr01 C16 78.79(16) 6 . . . ?
C17 C18 Cr01 C16 -37.96(14) . . . . ?
C17 C18 Cr01 C16 37.96(14) 6 . . 6 ?
C17 C18 Cr01 C16 -78.79(16) . . . 6 ?
C16 C17 Cr01 N2 -178.85(12) . . . . ?
C18 C17 Cr01 N2 -63.77(14) . . . . ?
C16 C17 Cr01 N1 -15.34(19) . . . 6 ?
C18 C17 Cr01 N1 99.75(16) . . . 6 ?
C16 C17 Cr01 N1 68.81(13) . . . . ?
C18 C17 Cr01 N1 -176.10(14) . . . . ?
C16 C17 Cr01 C18 -115.09(19) . . . . ?
C16 C17 Cr01 C17 -77.60(13) . . . 6 ?
C18 C17 Cr01 C17 37.49(15) . . . 6 ?
C18 C17 Cr01 C16 115.09(19) . . . . ?
C16 C17 Cr01 C16 -35.99(14) . . . 6 ?
C18 C17 Cr01 C16 79.10(15) . . . 6 ?
C16 C16 Cr01 N2 -116.17(11) 6 . . . ?
C17 C16 Cr01 N2 1.9(2) . . . . ?
C16 C16 Cr01 N1 52.11(5) 6 . . 6 ?
C17 C16 Cr01 N1 170.15(12) . . . 6 ?
C16 C16 Cr01 N1 130.42(5) 6 . . . ?
C17 C16 Cr01 N1 -111.54(13) . . . . ?
C16 C16 Cr01 C18 -79.44(5) 6 . . . ?
C17 C16 Cr01 C18 38.60(11) . . . . ?
C16 C16 Cr01 C17 -118.04(12) 6 . . . ?
C16 C16 Cr01 C17 -36.88(8) 6 . . 6 ?
C17 C16 Cr01 C17 81.16(17) . . . 6 ?
C17 C16 Cr01 C16 118.04(12) . . . 6 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 1001260'
#######################################################################
#
#                 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_9_Np_bis_NMes_ks228

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H48 Cr N4'
_chemical_formula_weight         564.76

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   12.1837(4)
_cell_length_b                   12.1849(3)
_cell_length_c                   12.4184(4)
_cell_angle_alpha                106.3990(10)
_cell_angle_beta                 91.635(2)
_cell_angle_gamma                113.395(2)
_cell_volume                     1602.36(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.448
_cell_measurement_theta_max      27.882

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29214
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.93
_reflns_number_total             7442
_reflns_number_gt                6059
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0480P)²+1.2972P] 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         7442
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.77202(18) 0.22236(17) 0.08940(16) 0.0232(4) Uani 1 1 d . . .
C2 C 0.7917(2) 0.23124(18) -0.02092(17) 0.0284(4) Uani 1 1 d . . .
H2 H 0.8715 0.2580 -0.0388 0.034 Uiso 1 1 calc R . .
C3 C 0.6966(2) 0.20163(19) -0.10110(17) 0.0308(5) Uani 1 1 d . . .
H3 H 0.7112 0.2092 -0.1740 0.037 Uiso 1 1 calc R . .
C4 C 0.5773(2) 0.16005(19) -0.07742(17) 0.0291(4) Uani 1 1 d . . .
H4 H 0.5122 0.1388 -0.1347 0.035 Uiso 1 1 calc R . .
C5 C 0.55381(19) 0.14982(18) 0.02779(16) 0.0245(4) Uani 1 1 d . . .
H5 H 0.4728 0.1213 0.0424 0.029 Uiso 1 1 calc R . .
C6 C 0.64943(18) 0.18139(16) 0.11447(15) 0.0214(4) Uani 1 1 d . . .
C7 C 0.52850(17) 0.16369(17) 0.26996(15) 0.0209(4) Uani 1 1 d . . .
H7A H 0.5179 0.1118 0.3208 0.025 Uiso 1 1 calc R . .
H7B H 0.4593 0.1172 0.2068 0.025 Uiso 1 1 calc R . .
C8 C 0.52468(18) 0.28961(18) 0.33723(16) 0.0252(4) Uani 1 1 d . . .
C9 C 0.5404(3) 0.3736(2) 0.2628(2) 0.0444(6) Uani 1 1 d . . .
H9A H 0.6198 0.3947 0.2382 0.067 Uiso 1 1 calc R . .
H9B H 0.5347 0.4514 0.3064 0.067 Uiso 1 1 calc R . .
H9C H 0.4766 0.3288 0.1960 0.067 Uiso 1 1 calc R . .
C10 C 0.6234(2) 0.3587(2) 0.4418(2) 0.0392(5) Uani 1 1 d . . .
H10A H 0.6129 0.3041 0.4891 0.059 Uiso 1 1 calc R . .
H10B H 0.6176 0.4362 0.4857 0.059 Uiso 1 1 calc R . .
H10C H 0.7031 0.3799 0.4176 0.059 Uiso 1 1 calc R . .
C11 C 0.4004(2) 0.2568(2) 0.37502(19) 0.0339(5) Uani 1 1 d . . .
H11A H 0.3900 0.2027 0.4228 0.051 Uiso 1 1 calc R . .
H11B H 0.3370 0.2121 0.3080 0.051 Uiso 1 1 calc R . .
H11C H 0.3947 0.3345 0.4185 0.051 Uiso 1 1 calc R . .
C12 C 0.98643(18) 0.32656(18) 0.18170(18) 0.0289(4) Uani 1 1 d . . .
H12A H 1.0052 0.3136 0.1033 0.035 Uiso 1 1 calc R . .
H12B H 1.0353 0.2983 0.2230 0.035 Uiso 1 1 calc R . .
C13 C 1.0238(2) 0.46902(19) 0.24086(19) 0.0336(5) Uani 1 1 d . . .
C14 C 0.9668(4) 0.5228(2) 0.1722(2) 0.0705(11) Uani 1 1 d . . .
H14A H 0.9899 0.5084 0.0962 0.106 Uiso 1 1 calc R . .
H14B H 0.9952 0.6137 0.2103 0.106 Uiso 1 1 calc R . .
H14C H 0.8784 0.4813 0.1654 0.106 Uiso 1 1 calc R . .
C15 C 1.1615(3) 0.5346(3) 0.2533(4) 0.0979(16) Uani 1 1 d . . .
H15A H 1.1858 0.5208 0.1778 0.147 Uiso 1 1 calc R . .
H15B H 1.1980 0.4998 0.2983 0.147 Uiso 1 1 calc R . .
H15C H 1.1892 0.6253 0.2916 0.147 Uiso 1 1 calc R . .
C16 C 0.9886(3) 0.4912(2) 0.35729(19) 0.0440(6) Uani 1 1 d . . .
H16A H 1.0260 0.4567 0.4019 0.066 Uiso 1 1 calc R . .
H16B H 0.9003 0.4493 0.3507 0.066 Uiso 1 1 calc R . .
H16C H 1.0167 0.5821 0.3953 0.066 Uiso 1 1 calc R . .
C17 C 0.86910(16) 0.15658(17) 0.48766(16) 0.0209(4) Uani 1 1 d . . .
C18 C 0.78786(16) 0.11275(16) 0.56083(15) 0.0201(4) Uani 1 1 d . . .
C19 C 0.83053(17) 0.09069(17) 0.65398(16) 0.0226(4) Uani 1 1 d . . .
H19 H 0.7755 0.0594 0.7022 0.027 Uiso 1 1 calc R . .
C20 C 0.95054(18) 0.11271(19) 0.67887(17) 0.0271(4) Uani 1 1 d . . .
C21 C 1.02904(18) 0.1553(2) 0.60532(19) 0.0299(4) Uani 1 1 d . . .
H21 H 1.1113 0.1699 0.6209 0.036 Uiso 1 1 calc R . .
C22 C 0.99135(17) 0.17692(19) 0.51045(17) 0.0262(4) Uani 1 1 d . . .
C23 C 0.65809(16) 0.09183(19) 0.54015(17) 0.0248(4) Uani 1 1 d . . .
H23A H 0.6108 0.0401 0.5847 0.037 Uiso 1 1 calc R . .
H23B H 0.6254 0.0483 0.4591 0.037 Uiso 1 1 calc R . .
H23C H 0.6532 0.1734 0.5632 0.037 Uiso 1 1 calc R . .
C24 C 0.9958(2) 0.0956(2) 0.7842(2) 0.0379(5) Uani 1 1 d . . .
H24A H 1.0500 0.1781 0.8378 0.057 Uiso 1 1 calc R . .
H24B H 1.0400 0.0427 0.7637 0.057 Uiso 1 1 calc R . .
H24C H 0.9269 0.0547 0.8197 0.057 Uiso 1 1 calc R . .
C25 C 1.08004(19) 0.2246(2) 0.4343(2) 0.0367(5) Uani 1 1 d . . .
H25A H 1.0980 0.3131 0.4450 0.055 Uiso 1 1 calc R . .
H25B H 1.0449 0.1740 0.3548 0.055 Uiso 1 1 calc R . .
H25C H 1.1550 0.2175 0.4536 0.055 Uiso 1 1 calc R . .
C26 C 0.71732(17) -0.13451(17) 0.14071(16) 0.0221(4) Uani 1 1 d . . .
C27 C 0.66872(19) -0.22196(18) 0.19961(17) 0.0265(4) Uani 1 1 d . . .
C28 C 0.6502(2) -0.34581(19) 0.14808(18) 0.0346(5) Uani 1 1 d . . .
H28 H 0.6183 -0.4047 0.1881 0.041 Uiso 1 1 calc R . .
C29 C 0.6767(2) -0.3874(2) 0.03968(19) 0.0378(5) Uani 1 1 d . . .
C30 C 0.7243(2) -0.29938(19) -0.01698(17) 0.0312(5) Uani 1 1 d . . .
H30 H 0.7429 -0.3261 -0.0909 0.037 Uiso 1 1 calc R . .
C31 C 0.74556(18) -0.17384(18) 0.03103(16) 0.0244(4) Uani 1 1 d . . .
C32 C 0.6375(2) -0.18161(19) 0.31623(17) 0.0289(4) Uani 1 1 d . . .
H32A H 0.6084 -0.2534 0.3453 0.043 Uiso 1 1 calc R . .
H32B H 0.5741 -0.1520 0.3120 0.043 Uiso 1 1 calc R . .
H32C H 0.7098 -0.1131 0.3674 0.043 Uiso 1 1 calc R . .
C33 C 0.6548(3) -0.5232(2) -0.0124(2) 0.0534(7) Uani 1 1 d . . .
H33A H 0.6312 -0.5492 -0.0949 0.080 Uiso 1 1 calc R . .
H33B H 0.5898 -0.5763 0.0196 0.080 Uiso 1 1 calc R . .
H33C H 0.7292 -0.5326 0.0041 0.080 Uiso 1 1 calc R . .
C34 C 0.80201(19) -0.07909(19) -0.02928(17) 0.0284(4) Uani 1 1 d . . .
H34A H 0.8140 -0.1219 -0.1046 0.043 Uiso 1 1 calc R . .
H34B H 0.8804 -0.0150 0.0151 0.043 Uiso 1 1 calc R . .
H34C H 0.7485 -0.0386 -0.0377 0.043 Uiso 1 1 calc R . .
N1 N 0.63997(14) 0.17769(14) 0.22310(13) 0.0198(3) Uani 1 1 d . . .
N2 N 0.85802(14) 0.24873(14) 0.17698(13) 0.0227(3) Uani 1 1 d . . .
N3 N 0.83056(14) 0.18370(14) 0.39677(13) 0.0216(3) Uani 1 1 d . . .
N4 N 0.74012(14) -0.00967(14) 0.19096(13) 0.0218(3) Uani 1 1 d . . .
Cr01 Cr 0.77273(3) 0.14069(3) 0.25975(2) 0.01946(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 1.362(3) . ?
C1 C2 1.424(3) . ?
C1 C6 1.449(3) . ?
C2 C3 1.364(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.369(2) . ?
C7 N1 1.459(2) . ?
C7 C8 1.546(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(3) . ?
C8 C10 1.526(3) . ?
C8 C11 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.461(2) . ?
C12 C13 1.547(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.501(3) . ?
C13 C14 1.511(4) . ?
C13 C15 1.526(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N3 1.381(2) . ?
C17 C18 1.413(2) . ?
C17 C22 1.415(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.500(2) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C24 1.505(3) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C25 1.506(3) . ?
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 N4 1.378(2) . ?
C26 C27 1.409(3) . ?
C26 C31 1.411(3) . ?
C27 C28 1.384(3) . ?
C27 C32 1.504(3) . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(3) . ?
C29 C33 1.505(3) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C34 1.501(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1 Cr01 1.9182(15) . ?
N2 Cr01 1.8996(15) . ?
N3 Cr01 1.6736(16) . ?
N4 Cr01 1.6623(16) . ?

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 C2 126.57(18) . . ?
N2 C1 C6 114.77(15) . . ?
C2 C1 C6 118.66(18) . . ?
C3 C2 C1 120.44(19) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.97(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.54(19) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 126.96(17) . . ?
N1 C6 C1 114.34(17) . . ?
C5 C6 C1 118.70(16) . . ?
N1 C7 C8 114.44(15) . . ?
N1 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C10 109.89(19) . . ?
C9 C8 C11 109.24(18) . . ?
C10 C8 C11 109.43(17) . . ?
C9 C8 C7 111.01(16) . . ?
C10 C8 C7 110.19(16) . . ?
C11 C8 C7 107.02(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 113.24(16) . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C16 C13 C14 109.5(2) . . ?
C16 C13 C15 108.6(3) . . ?
C14 C13 C15 109.8(3) . . ?
C16 C13 C12 110.37(17) . . ?
C14 C13 C12 111.7(2) . . ?
C15 C13 C12 106.83(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 120.21(16) . . ?
N3 C17 C22 120.15(16) . . ?
C18 C17 C22 119.60(17) . . ?
C19 C18 C17 118.83(17) . . ?
C19 C18 C23 120.13(16) . . ?
C17 C18 C23 121.03(17) . . ?
C20 C19 C18 122.28(18) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 117.98(18) . . ?
C19 C20 C24 121.10(19) . . ?
C21 C20 C24 120.90(19) . . ?
C22 C21 C20 122.30(18) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C17 118.98(17) . . ?
C21 C22 C25 120.33(18) . . ?
C17 C22 C25 120.67(18) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 120.16(16) . . ?
N4 C26 C31 119.72(16) . . ?
C27 C26 C31 120.10(17) . . ?
C28 C27 C26 118.71(17) . . ?
C28 C27 C32 120.58(17) . . ?
C26 C27 C32 120.71(17) . . ?
C27 C28 C29 122.41(18) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 117.84(19) . . ?
C30 C29 C33 121.91(19) . . ?
C28 C29 C33 120.25(19) . . ?
C31 C30 C29 122.14(18) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C26 118.79(17) . . ?
C30 C31 C34 121.36(17) . . ?
C26 C31 C34 119.81(17) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 N1 C7 121.49(15) . . ?
C6 N1 Cr01 102.60(11) . . ?
C7 N1 Cr01 132.80(12) . . ?
C1 N2 C12 122.42(16) . . ?
C1 N2 Cr01 103.39(12) . . ?
C12 N2 Cr01 133.26(14) . . ?
C17 N3 Cr01 150.88(13) . . ?
C26 N4 Cr01 175.90(14) . . ?
N4 Cr01 N3 112.30(8) . . ?
N4 Cr01 N2 112.01(7) . . ?
N3 Cr01 N2 116.56(7) . . ?
N4 Cr01 N1 109.63(7) . . ?
N3 Cr01 N1 118.44(7) . . ?
N2 Cr01 N1 85.18(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
N2 C1 C2 C3 179.94(17) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 N1 178.95(17) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
N2 C1 C6 N1 1.0(2) . . . . ?
C2 C1 C6 N1 -179.05(16) . . . . ?
N2 C1 C6 C5 -178.93(16) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
N1 C7 C8 C9 58.5(2) . . . . ?
N1 C7 C8 C10 -63.5(2) . . . . ?
N1 C7 C8 C11 177.63(16) . . . . ?
N2 C12 C13 C16 54.7(3) . . . . ?
N2 C12 C13 C14 -67.4(3) . . . . ?
N2 C12 C13 C15 172.5(3) . . . . ?
N3 C17 C18 C19 -177.67(16) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
N3 C17 C18 C23 1.5(3) . . . . ?
C22 C17 C18 C23 179.17(17) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C23 C18 C19 C20 -177.76(18) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C18 C19 C20 C24 176.21(19) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C24 C20 C21 C22 -177.3(2) . . . . ?
C20 C21 C22 C17 0.7(3) . . . . ?
C20 C21 C22 C25 179.2(2) . . . . ?
N3 C17 C22 C21 176.66(18) . . . . ?
C18 C17 C22 C21 -1.1(3) . . . . ?
N3 C17 C22 C25 -1.8(3) . . . . ?
C18 C17 C22 C25 -179.53(18) . . . . ?
N4 C26 C27 C28 -178.12(19) . . . . ?
C31 C26 C27 C28 0.4(3) . . . . ?
N4 C26 C27 C32 1.9(3) . . . . ?
C31 C26 C27 C32 -179.66(19) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C32 C27 C28 C29 179.3(2) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C27 C28 C29 C33 -180.0(2) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C33 C29 C30 C31 -179.5(2) . . . . ?
C29 C30 C31 C26 -0.3(3) . . . . ?
C29 C30 C31 C34 177.3(2) . . . . ?
N4 C26 C31 C30 178.62(18) . . . . ?
C27 C26 C31 C30 0.1(3) . . . . ?
N4 C26 C31 C34 1.0(3) . . . . ?
C27 C26 C31 C34 -177.52(19) . . . . ?
C5 C6 N1 C7 -12.7(3) . . . . ?
C1 C6 N1 C7 167.41(15) . . . . ?
C5 C6 N1 Cr01 149.77(16) . . . . ?
C1 C6 N1 Cr01 -30.14(16) . . . . ?
C8 C7 N1 C6 -93.7(2) . . . . ?
C8 C7 N1 Cr01 109.95(17) . . . . ?
C2 C1 N2 C12 19.5(3) . . . . ?
C6 C1 N2 C12 -160.56(16) . . . . ?
C2 C1 N2 Cr01 -150.80(16) . . . . ?
C6 C1 N2 Cr01 29.15(17) . . . . ?
C13 C12 N2 C1 89.0(2) . . . . ?
C13 C12 N2 Cr01 -104.0(2) . . . . ?
C18 C17 N3 Cr01 -92.1(3) . . . . ?
C22 C17 N3 Cr01 90.2(3) . . . . ?
C27 C26 N4 Cr01 49(2) . . . . ?
C31 C26 N4 Cr01 -129.3(19) . . . . ?
C26 N4 Cr01 N3 -9(2) . . . . ?
C26 N4 Cr01 N2 124.1(19) . . . . ?
C26 N4 Cr01 N1 -143.1(19) . . . . ?
C17 N3 Cr01 N4 1.6(3) . . . . ?
C17 N3 Cr01 N2 -129.5(3) . . . . ?
C17 N3 Cr01 N1 131.0(3) . . . . ?
C1 N2 Cr01 N4 71.74(13) . . . . ?
C12 N2 Cr01 N4 -96.99(17) . . . . ?
C1 N2 Cr01 N3 -156.99(11) . . . . ?
C12 N2 Cr01 N3 34.28(19) . . . . ?
C1 N2 Cr01 N1 -37.51(11) . . . . ?
C12 N2 Cr01 N1 153.77(17) . . . . ?
C6 N1 Cr01 N4 -73.83(12) . . . . ?
C7 N1 Cr01 N4 85.65(17) . . . . ?
C6 N1 Cr01 N3 155.53(11) . . . . ?
C7 N1 Cr01 N3 -44.99(18) . . . . ?
C6 N1 Cr01 N2 37.84(12) . . . . ?
C7 N1 Cr01 N2 -162.68(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.93
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 1001261'
#######################################################################
#
#                 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_11_Np_NHTs_ks191

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H39 Cr N3 O2 S'
_chemical_formula_weight         533.68

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           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   19.539(2)
_cell_length_b                   9.9443(11)
_cell_length_c                   27.280(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5300.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27184
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         23.02
_reflns_number_total             3682
_reflns_number_gt                2370
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0325P)²+20.8250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3682
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
C01 C -0.0044(2) -0.0235(6) 0.1059(2) 0.0164(14) Uani 1 1 d . . .
C02 C -0.0155(3) -0.1544(6) 0.1257(2) 0.0192(14) Uani 1 1 d . . .
H02 H 0.0127 -0.1868 0.1515 0.023 Uiso 1 1 calc R . .
C03 C -0.0666(3) -0.2327(6) 0.1074(2) 0.0237(14) Uani 1 1 d . . .
H03 H -0.0741 -0.3195 0.1209 0.028 Uiso 1 1 calc R . .
C04 C -0.1081(3) -0.1881(6) 0.0693(2) 0.0233(15) Uani 1 1 d . . .
H04 H -0.1411 -0.2472 0.0556 0.028 Uiso 1 1 calc R . .
C05 C -0.1020(3) -0.0604(6) 0.0511(2) 0.0203(14) Uani 1 1 d . . .
H05 H -0.1311 -0.0313 0.0253 0.024 Uiso 1 1 calc R . .
C06 C -0.0524(2) 0.0289(6) 0.0708(2) 0.0171(14) Uani 1 1 d . . .
C07 C -0.0903(3) 0.2240(6) 0.02422(19) 0.0183(14) Uani 1 1 d . . .
H07A H -0.1038 0.1537 0.0004 0.022 Uiso 1 1 calc R . .
H07B H -0.0640 0.2931 0.0060 0.022 Uiso 1 1 calc R . .
C08 C -0.1567(3) 0.2909(6) 0.0446(2) 0.0189(14) Uani 1 1 d . . .
C09 C -0.1395(3) 0.4197(6) 0.0724(2) 0.0241(15) Uani 1 1 d . . .
H09A H -0.1134 0.4800 0.0510 0.036 Uiso 1 1 calc R . .
H09B H -0.1122 0.3977 0.1014 0.036 Uiso 1 1 calc R . .
H09C H -0.1820 0.4642 0.0825 0.036 Uiso 1 1 calc R . .
C10 C -0.2000(3) 0.3272(7) -0.0002(2) 0.0310(16) Uani 1 1 d . . .
H10A H -0.1740 0.3877 -0.0215 0.047 Uiso 1 1 calc R . .
H10B H -0.2421 0.3720 0.0106 0.047 Uiso 1 1 calc R . .
H10C H -0.2117 0.2451 -0.0182 0.047 Uiso 1 1 calc R . .
C11 C -0.1970(3) 0.1966(6) 0.0783(2) 0.0279(16) Uani 1 1 d . . .
H11A H -0.2081 0.1137 0.0605 0.042 Uiso 1 1 calc R . .
H11B H -0.2394 0.2408 0.0886 0.042 Uiso 1 1 calc R . .
H11C H -0.1693 0.1748 0.1071 0.042 Uiso 1 1 calc R . .
C12 C 0.0966(3) 0.0310(6) 0.1564(2) 0.0192(14) Uani 1 1 d . . .
H12A H 0.0723 -0.0207 0.1821 0.023 Uiso 1 1 calc R . .
H12B H 0.1118 0.1164 0.1715 0.023 Uiso 1 1 calc R . .
C13 C 0.1619(3) -0.0504(6) 0.1416(2) 0.0207(14) Uani 1 1 d . . .
C14 C 0.1945(3) 0.0052(6) 0.0954(2) 0.0264(15) Uani 1 1 d . . .
H14A H 0.2037 0.1014 0.0997 0.040 Uiso 1 1 calc R . .
H14B H 0.1632 -0.0075 0.0677 0.040 Uiso 1 1 calc R . .
H14C H 0.2375 -0.0422 0.0889 0.040 Uiso 1 1 calc R . .
C15 C 0.2108(3) -0.0318(7) 0.1855(2) 0.0305(17) Uani 1 1 d . . .
H15A H 0.2200 0.0642 0.1902 0.046 Uiso 1 1 calc R . .
H15B H 0.2538 -0.0791 0.1790 0.046 Uiso 1 1 calc R . .
H15C H 0.1896 -0.0686 0.2151 0.046 Uiso 1 1 calc R . .
C16 C 0.1479(3) -0.1999(6) 0.1347(2) 0.0283(16) Uani 1 1 d . . .
H16A H 0.1269 -0.2363 0.1645 0.042 Uiso 1 1 calc R . .
H16B H 0.1911 -0.2469 0.1283 0.042 Uiso 1 1 calc R . .
H16C H 0.1168 -0.2127 0.1070 0.042 Uiso 1 1 calc R . .
C17 C 0.0473(3) 0.3955(6) 0.23414(19) 0.0184(14) Uani 1 1 d . . .
C18 C 0.0768(3) 0.5209(6) 0.2421(2) 0.0185(14) Uani 1 1 d . . .
H18 H 0.0554 0.5998 0.2298 0.022 Uiso 1 1 calc R . .
C19 C 0.1383(3) 0.5298(6) 0.2682(2) 0.0244(15) Uani 1 1 d . . .
H19 H 0.1589 0.6154 0.2729 0.029 Uiso 1 1 calc R . .
C20 C 0.1696(3) 0.4166(6) 0.2873(2) 0.0232(15) Uani 1 1 d . . .
C21 C 0.1388(3) 0.2918(6) 0.2788(2) 0.0239(15) Uani 1 1 d . . .
H21 H 0.1599 0.2127 0.2912 0.029 Uiso 1 1 calc R . .
C22 C 0.0788(3) 0.2813(6) 0.2528(2) 0.0197(14) Uani 1 1 d . . .
H22 H 0.0587 0.1954 0.2476 0.024 Uiso 1 1 calc R . .
C23 C 0.2346(3) 0.4290(7) 0.3171(2) 0.0359(18) Uani 1 1 d . . .
H23A H 0.2496 0.3395 0.3276 0.054 Uiso 1 1 calc R . .
H23B H 0.2260 0.4852 0.3459 0.054 Uiso 1 1 calc R . .
H23C H 0.2704 0.4705 0.2969 0.054 Uiso 1 1 calc R . .
C24 C 0.1207(3) 0.2993(6) 0.0549(2) 0.0193(14) Uani 1 1 d . . .
H24 H 0.1462 0.2309 0.0389 0.023 Uiso 1 1 calc R . .
C25 C 0.0649(3) 0.3705(6) 0.0351(2) 0.0209(15) Uani 1 1 d . . .
H25 H 0.0460 0.3581 0.0034 0.025 Uiso 1 1 calc R . .
C26 C 0.0421(3) 0.4624(6) 0.0702(2) 0.0242(15) Uani 1 1 d . . .
H26 H 0.0051 0.5237 0.0666 0.029 Uiso 1 1 calc R . .
C27 C 0.0836(3) 0.4480(6) 0.1118(2) 0.0256(15) Uani 1 1 d . . .
H27 H 0.0797 0.4981 0.1413 0.031 Uiso 1 1 calc R . .
C28 C 0.1319(3) 0.3473(6) 0.1024(2) 0.0260(15) Uani 1 1 d . . .
H28 H 0.1662 0.3169 0.1245 0.031 Uiso 1 1 calc R . .
N1 N 0.04653(19) 0.0644(5) 0.11778(16) 0.0147(11) Uani 1 1 d . . .
N2 N -0.0447(2) 0.1627(5) 0.06077(16) 0.0162(11) Uani 1 1 d . . .
N3 N -0.0238(2) 0.2685(5) 0.16246(15) 0.0169(10) Uani 1 1 d . . .
H3 H -0.0474 0.1959 0.1698 0.020 Uiso 1 1 calc R . .
O1 O -0.04181(19) 0.5121(4) 0.17911(14) 0.0245(10) Uani 1 1 d . . .
02 O -0.08152(18) 0.3413(4) 0.23844(13) 0.0236(10) Uiso 1 1 d . . .
S002 S -0.03171(7) 0.38273(14) 0.20240(5) 0.0181(3) Uani 1 1 d . . .
Cr01 Cr 0.02744(4) 0.24972(10) 0.09880(3) 0.0155(2) Uani 1 1 d . . .


_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
C01 N1 1.363(7) . ?
C01 C02 1.425(8) . ?
C01 C06 1.439(7) . ?
C02 C03 1.362(8) . ?
C02 H02 0.9500 . ?
C03 C04 1.390(8) . ?
C03 H03 0.9500 . ?
C04 C05 1.368(8) . ?
C04 H04 0.9500 . ?
C05 C06 1.419(8) . ?
C05 H05 0.9500 . ?
C06 N2 1.367(7) . ?
C07 N2 1.469(7) . ?
C07 C08 1.561(7) . ?
C07 H07A 0.9900 . ?
C07 H07B 0.9900 . ?
C08 C09 1.525(8) . ?
C08 C10 1.530(8) . ?
C08 C11 1.530(8) . ?
C09 H09A 0.9800 . ?
C09 H09B 0.9800 . ?
C09 H09C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N1 1.475(6) . ?
C12 C13 1.564(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.517(8) . ?
C13 C16 1.523(8) . ?
C13 C15 1.542(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.389(8) . ?
C17 C18 1.390(8) . ?
C17 S002 1.775(5) . ?
C18 C19 1.399(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(8) . ?
C20 C23 1.514(8) . ?
C21 C22 1.374(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C28 1.398(8) . ?
C24 C25 1.409(8) . ?
C24 Cr01 2.236(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(8) . ?
C25 Cr01 2.235(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.403(8) . ?
C26 Cr01 2.273(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(8) . ?
C27 Cr01 2.285(6) . ?
C27 H27 0.9500 . ?
C28 Cr01 2.262(5) . ?
C28 H28 0.9500 . ?
N1 Cr01 1.951(5) . ?
N2 Cr01 1.952(4) . ?
N3 S002 1.581(4) . ?
N3 Cr01 2.013(4) . ?
N3 H3 0.8800 . ?
O1 S002 1.448(4) . ?
02 S002 1.444(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C01 C02 127.3(5) . . ?
N1 C01 C06 113.7(5) . . ?
C02 C01 C06 118.9(5) . . ?
C03 C02 C01 119.6(5) . . ?
C03 C02 H02 120.2 . . ?
C01 C02 H02 120.2 . . ?
C02 C03 C04 121.3(6) . . ?
C02 C03 H03 119.4 . . ?
C04 C03 H03 119.4 . . ?
C05 C04 C03 121.0(5) . . ?
C05 C04 H04 119.5 . . ?
C03 C04 H04 119.5 . . ?
C04 C05 C06 120.3(5) . . ?
C04 C05 H05 119.9 . . ?
C06 C05 H05 119.9 . . ?
N2 C06 C05 127.5(5) . . ?
N2 C06 C01 114.4(5) . . ?
C05 C06 C01 118.0(5) . . ?
N2 C07 C08 116.0(4) . . ?
N2 C07 H07A 108.3 . . ?
C08 C07 H07A 108.3 . . ?
N2 C07 H07B 108.3 . . ?
C08 C07 H07B 108.3 . . ?
H07A C07 H07B 107.4 . . ?
C09 C08 C10 108.7(5) . . ?
C09 C08 C11 109.3(5) . . ?
C10 C08 C11 109.8(4) . . ?
C09 C08 C07 110.6(4) . . ?
C10 C08 C07 106.0(4) . . ?
C11 C08 C07 112.4(5) . . ?
C08 C09 H09A 109.5 . . ?
C08 C09 H09B 109.5 . . ?
H09A C09 H09B 109.5 . . ?
C08 C09 H09C 109.5 . . ?
H09A C09 H09C 109.5 . . ?
H09B C09 H09C 109.5 . . ?
C08 C10 H10A 109.5 . . ?
C08 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C08 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C08 C11 H11A 109.5 . . ?
C08 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C08 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 118.2(4) . . ?
N1 C12 H12A 107.7 . . ?
C13 C12 H12A 107.7 . . ?
N1 C12 H12B 107.7 . . ?
C13 C12 H12B 107.7 . . ?
H12A C12 H12B 107.1 . . ?
C14 C13 C16 109.2(5) . . ?
C14 C13 C15 110.0(5) . . ?
C16 C13 C15 108.9(5) . . ?
C14 C13 C12 111.6(5) . . ?
C16 C13 C12 113.0(5) . . ?
C15 C13 C12 104.1(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.5(5) . . ?
C22 C17 S002 120.4(4) . . ?
C18 C17 S002 120.1(4) . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 118.0(5) . . ?
C19 C20 C23 120.4(6) . . ?
C21 C20 C23 121.5(6) . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C17 120.3(5) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C24 C25 107.7(5) . . ?
C28 C24 Cr01 72.9(3) . . ?
C25 C24 Cr01 71.6(3) . . ?
C28 C24 H24 126.1 . . ?
C25 C24 H24 126.1 . . ?
Cr01 C24 H24 121.1 . . ?
C26 C25 C24 108.3(5) . . ?
C26 C25 Cr01 73.4(3) . . ?
C24 C25 Cr01 71.6(3) . . ?
C26 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Cr01 C25 H25 120.8 . . ?
C25 C26 C27 107.6(5) . . ?
C25 C26 Cr01 70.5(3) . . ?
C27 C26 Cr01 72.5(3) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 H26 126.2 . . ?
Cr01 C26 H26 122.5 . . ?
C28 C27 C26 108.4(5) . . ?
C28 C27 Cr01 71.2(3) . . ?
C26 C27 Cr01 71.6(3) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
Cr01 C27 H27 123.0 . . ?
C24 C28 C27 108.0(5) . . ?
C24 C28 Cr01 70.9(3) . . ?
C27 C28 Cr01 73.0(3) . . ?
C24 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
Cr01 C28 H28 121.9 . . ?
C01 N1 C12 120.6(5) . . ?
C01 N1 Cr01 113.8(3) . . ?
C12 N1 Cr01 121.9(3) . . ?
C06 N2 C07 118.2(4) . . ?
C06 N2 Cr01 113.9(4) . . ?
C07 N2 Cr01 127.9(4) . . ?
S002 N3 Cr01 135.2(3) . . ?
S002 N3 H3 112.4 . . ?
Cr01 N3 H3 112.4 . . ?
02 S002 O1 117.4(2) . . ?
02 S002 N3 109.3(2) . . ?
O1 S002 N3 110.4(2) . . ?
02 S002 C17 105.9(2) . . ?
O1 S002 C17 105.6(3) . . ?
N3 S002 C17 107.6(2) . . ?
N1 Cr01 N2 81.97(18) . . ?
N1 Cr01 N3 87.36(18) . . ?
N2 Cr01 N3 98.07(17) . . ?
N1 Cr01 C25 130.7(2) . . ?
N2 Cr01 C25 93.5(2) . . ?
N3 Cr01 C25 141.6(2) . . ?
N1 Cr01 C24 101.2(2) . . ?
N2 Cr01 C24 113.70(19) . . ?
N3 Cr01 C24 147.9(2) . . ?
C25 Cr01 C24 36.7(2) . . ?
N1 Cr01 C28 102.8(2) . . ?
N2 Cr01 C28 149.8(2) . . ?
N3 Cr01 C28 111.8(2) . . ?
C25 Cr01 C28 60.5(2) . . ?
C24 Cr01 C28 36.2(2) . . ?
N1 Cr01 C26 161.20(19) . . ?
N2 Cr01 C26 108.7(2) . . ?
N3 Cr01 C26 105.8(2) . . ?
C25 Cr01 C26 36.1(2) . . ?
C24 Cr01 C26 60.6(2) . . ?
C28 Cr01 C26 60.1(2) . . ?
N1 Cr01 C27 133.0(2) . . ?
N2 Cr01 C27 144.3(2) . . ?
N3 Cr01 C27 91.43(19) . . ?
C25 Cr01 C27 60.0(2) . . ?
C24 Cr01 C27 60.1(2) . . ?
C28 Cr01 C27 35.8(2) . . ?
C26 Cr01 C27 35.9(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
N1 C01 C02 C03 -175.8(5) . . . . ?
C06 C01 C02 C03 6.9(8) . . . . ?
C01 C02 C03 C04 0.7(8) . . . . ?
C02 C03 C04 C05 -4.6(8) . . . . ?
C03 C04 C05 C06 0.6(8) . . . . ?
C04 C05 C06 N2 -172.3(5) . . . . ?
C04 C05 C06 C01 6.9(8) . . . . ?
N1 C01 C06 N2 -8.9(7) . . . . ?
C02 C01 C06 N2 168.7(5) . . . . ?
N1 C01 C06 C05 171.8(5) . . . . ?
C02 C01 C06 C05 -10.6(7) . . . . ?
N2 C07 C08 C09 70.9(6) . . . . ?
N2 C07 C08 C10 -171.5(5) . . . . ?
N2 C07 C08 C11 -51.6(6) . . . . ?
N1 C12 C13 C14 45.7(7) . . . . ?
N1 C12 C13 C16 -77.7(6) . . . . ?
N1 C12 C13 C15 164.3(5) . . . . ?
C22 C17 C18 C19 0.8(8) . . . . ?
S002 C17 C18 C19 178.5(4) . . . . ?
C17 C18 C19 C20 -1.5(8) . . . . ?
C18 C19 C20 C21 1.5(8) . . . . ?
C18 C19 C20 C23 -177.7(5) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C23 C20 C21 C22 178.3(5) . . . . ?
C20 C21 C22 C17 0.3(9) . . . . ?
C18 C17 C22 C21 -0.3(8) . . . . ?
S002 C17 C22 C21 -177.9(4) . . . . ?
C28 C24 C25 C26 0.3(6) . . . . ?
Cr01 C24 C25 C26 64.8(4) . . . . ?
C28 C24 C25 Cr01 -64.5(4) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
Cr01 C25 C26 C27 63.5(4) . . . . ?
C24 C25 C26 Cr01 -63.6(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
Cr01 C26 C27 C28 62.1(4) . . . . ?
C25 C26 C27 Cr01 -62.2(4) . . . . ?
C25 C24 C28 C27 -0.4(6) . . . . ?
Cr01 C24 C28 C27 -64.0(4) . . . . ?
C25 C24 C28 Cr01 63.6(4) . . . . ?
C26 C27 C28 C24 0.3(6) . . . . ?
Cr01 C27 C28 C24 62.6(4) . . . . ?
C26 C27 C28 Cr01 -62.3(4) . . . . ?
C02 C01 N1 C12 -2.7(8) . . . . ?
C06 C01 N1 C12 174.7(4) . . . . ?
C02 C01 N1 Cr01 -161.4(4) . . . . ?
C06 C01 N1 Cr01 16.0(6) . . . . ?
C13 C12 N1 C01 87.2(6) . . . . ?
C13 C12 N1 Cr01 -115.9(5) . . . . ?
C05 C06 N2 C07 -2.5(8) . . . . ?
C01 C06 N2 C07 178.3(4) . . . . ?
C05 C06 N2 Cr01 176.9(4) . . . . ?
C01 C06 N2 Cr01 -2.3(6) . . . . ?
C08 C07 N2 C06 93.2(6) . . . . ?
C08 C07 N2 Cr01 -86.1(5) . . . . ?
Cr01 N3 S002 02 174.5(3) . . . . ?
Cr01 N3 S002 O1 43.9(4) . . . . ?
Cr01 N3 S002 C17 -70.9(4) . . . . ?
C22 C17 S002 02 67.0(5) . . . . ?
C18 C17 S002 02 -110.6(5) . . . . ?
C22 C17 S002 O1 -167.7(4) . . . . ?
C18 C17 S002 O1 14.7(5) . . . . ?
C22 C17 S002 N3 -49.8(5) . . . . ?
C18 C17 S002 N3 132.6(4) . . . . ?
C01 N1 Cr01 N2 -13.6(4) . . . . ?
C12 N1 Cr01 N2 -172.0(4) . . . . ?
C01 N1 Cr01 N3 84.9(4) . . . . ?
C12 N1 Cr01 N3 -73.5(4) . . . . ?
C01 N1 Cr01 C25 -101.3(4) . . . . ?
C12 N1 Cr01 C25 100.3(4) . . . . ?
C01 N1 Cr01 C24 -126.3(4) . . . . ?
C12 N1 Cr01 C24 75.3(4) . . . . ?
C01 N1 Cr01 C28 -163.3(4) . . . . ?
C12 N1 Cr01 C28 38.3(4) . . . . ?
C01 N1 Cr01 C26 -139.8(6) . . . . ?
C12 N1 Cr01 C26 61.8(8) . . . . ?
C01 N1 Cr01 C27 174.4(3) . . . . ?
C12 N1 Cr01 C27 16.0(5) . . . . ?
C06 N2 Cr01 N1 8.6(4) . . . . ?
C07 N2 Cr01 N1 -172.1(4) . . . . ?
C06 N2 Cr01 N3 -77.6(4) . . . . ?
C07 N2 Cr01 N3 101.7(4) . . . . ?
C06 N2 Cr01 C25 139.1(4) . . . . ?
C07 N2 Cr01 C25 -41.5(4) . . . . ?
C06 N2 Cr01 C24 107.3(4) . . . . ?
C07 N2 Cr01 C24 -73.3(4) . . . . ?
C06 N2 Cr01 C28 110.2(5) . . . . ?
C07 N2 Cr01 C28 -70.4(6) . . . . ?
C06 N2 Cr01 C26 172.6(4) . . . . ?
C07 N2 Cr01 C26 -8.0(5) . . . . ?
C06 N2 Cr01 C27 178.5(4) . . . . ?
C07 N2 Cr01 C27 -2.2(6) . . . . ?
S002 N3 Cr01 N1 141.0(4) . . . . ?
S002 N3 Cr01 N2 -137.5(4) . . . . ?
S002 N3 Cr01 C25 -31.3(5) . . . . ?
S002 N3 Cr01 C24 34.0(6) . . . . ?
S002 N3 Cr01 C28 38.3(4) . . . . ?
S002 N3 Cr01 C26 -25.3(4) . . . . ?
S002 N3 Cr01 C27 8.0(4) . . . . ?
C26 C25 Cr01 N1 -160.1(3) . . . . ?
C24 C25 Cr01 N1 -43.8(4) . . . . ?
C26 C25 Cr01 N2 117.5(3) . . . . ?
C24 C25 Cr01 N2 -126.2(4) . . . . ?
C26 C25 Cr01 N3 9.8(5) . . . . ?
C24 C25 Cr01 N3 126.1(4) . . . . ?
C26 C25 Cr01 C24 -116.3(5) . . . . ?
C26 C25 Cr01 C28 -78.7(4) . . . . ?
C24 C25 Cr01 C28 37.6(4) . . . . ?
C24 C25 Cr01 C26 116.3(5) . . . . ?
C26 C25 Cr01 C27 -37.2(3) . . . . ?
C24 C25 Cr01 C27 79.1(4) . . . . ?
C28 C24 Cr01 N1 -96.4(4) . . . . ?
C25 C24 Cr01 N1 147.6(4) . . . . ?
C28 C24 Cr01 N2 177.5(3) . . . . ?
C25 C24 Cr01 N2 61.6(4) . . . . ?
C28 C24 Cr01 N3 6.8(6) . . . . ?
C25 C24 Cr01 N3 -109.2(4) . . . . ?
C28 C24 Cr01 C25 116.0(5) . . . . ?
C25 C24 Cr01 C28 -116.0(5) . . . . ?
C28 C24 Cr01 C26 78.6(4) . . . . ?
C25 C24 Cr01 C26 -37.3(3) . . . . ?
C28 C24 Cr01 C27 37.1(4) . . . . ?
C25 C24 Cr01 C27 -78.8(4) . . . . ?
C24 C28 Cr01 N1 91.6(4) . . . . ?
C27 C28 Cr01 N1 -151.8(3) . . . . ?
C24 C28 Cr01 N2 -4.5(6) . . . . ?
C27 C28 Cr01 N2 112.2(5) . . . . ?
C24 C28 Cr01 N3 -176.1(3) . . . . ?
C27 C28 Cr01 N3 -59.5(4) . . . . ?
C24 C28 Cr01 C25 -38.2(3) . . . . ?
C27 C28 Cr01 C25 78.5(4) . . . . ?
C27 C28 Cr01 C24 116.7(5) . . . . ?
C24 C28 Cr01 C26 -79.9(4) . . . . ?
C27 C28 Cr01 C26 36.7(3) . . . . ?
C24 C28 Cr01 C27 -116.7(5) . . . . ?
C25 C26 Cr01 N1 53.3(8) . . . . ?
C27 C26 Cr01 N1 -63.3(8) . . . . ?
C25 C26 Cr01 N2 -69.2(3) . . . . ?
C27 C26 Cr01 N2 174.2(3) . . . . ?
C25 C26 Cr01 N3 -173.7(3) . . . . ?
C27 C26 Cr01 N3 69.7(4) . . . . ?
C27 C26 Cr01 C25 -116.6(5) . . . . ?
C25 C26 Cr01 C24 38.0(3) . . . . ?
C27 C26 Cr01 C24 -78.6(4) . . . . ?
C25 C26 Cr01 C28 79.9(4) . . . . ?
C27 C26 Cr01 C28 -36.7(3) . . . . ?
C25 C26 Cr01 C27 116.6(5) . . . . ?
C28 C27 Cr01 N1 39.1(5) . . . . ?
C26 C27 Cr01 N1 156.8(3) . . . . ?
C28 C27 Cr01 N2 -127.2(4) . . . . ?
C26 C27 Cr01 N2 -9.5(5) . . . . ?
C28 C27 Cr01 N3 126.9(4) . . . . ?
C26 C27 Cr01 N3 -115.5(3) . . . . ?
C28 C27 Cr01 C25 -80.2(4) . . . . ?
C26 C27 Cr01 C25 37.5(3) . . . . ?
C28 C27 Cr01 C24 -37.5(3) . . . . ?
C26 C27 Cr01 C24 80.1(4) . . . . ?
C26 C27 Cr01 C28 117.7(5) . . . . ?
C28 C27 Cr01 C26 -117.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        23.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 1001262'
#######################################################################
#
#                 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_12_Si_NHTrisyl_ks211

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H51 Cr N3 O2 S Si2'
_chemical_formula_weight         650.00

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'
Si Si 0.0817 0.0704 '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   'P 21/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                   15.9850(18)
_cell_length_b                   11.6860(13)
_cell_length_c                   19.444(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.836(3)
_cell_angle_gamma                90.00
_cell_volume                     3394.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.241
_cell_measurement_theta_max      30.030

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39849
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         30.07
_reflns_number_total             9932
_reflns_number_gt                7024
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0367P)²+2.0321P] 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         9932
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
C1 C 0.55514(11) 0.37160(16) 0.23446(10) 0.0118(3) Uani 1 1 d . . .
C2 C 0.57032(11) 0.34876(16) 0.16710(10) 0.0129(4) Uani 1 1 d . . .
C3 C 0.54563(12) 0.43468(18) 0.11118(11) 0.0183(4) Uani 1 1 d . . .
H3 H 0.5517 0.4199 0.0651 0.022 Uiso 1 1 calc R . .
C4 C 0.51331(13) 0.53795(18) 0.12340(11) 0.0211(4) Uani 1 1 d . . .
H4 H 0.4973 0.5941 0.0856 0.025 Uiso 1 1 calc R . .
C5 C 0.50334(12) 0.56262(17) 0.19078(12) 0.0205(4) Uani 1 1 d . . .
H5 H 0.4827 0.6359 0.1987 0.025 Uiso 1 1 calc R . .
C6 C 0.52332(12) 0.48121(17) 0.24526(11) 0.0160(4) Uani 1 1 d . . .
H6 H 0.5158 0.4983 0.2905 0.019 Uiso 1 1 calc R . .
C7 C 0.54869(15) 0.13371(18) 0.39650(11) 0.0233(4) Uani 1 1 d . . .
H7A H 0.6113 0.1091 0.4120 0.035 Uiso 1 1 calc R . .
H7B H 0.5113 0.0820 0.3582 0.035 Uiso 1 1 calc R . .
H7C H 0.5290 0.1320 0.4388 0.035 Uiso 1 1 calc R . .
C8 C 0.61024(15) 0.38091(19) 0.43181(11) 0.0247(5) Uani 1 1 d . . .
H8A H 0.6687 0.3453 0.4569 0.037 Uiso 1 1 calc R . .
H8B H 0.5814 0.3968 0.4676 0.037 Uiso 1 1 calc R . .
H8C H 0.6183 0.4527 0.4088 0.037 Uiso 1 1 calc R . .
C9 C 0.41801(13) 0.32177(19) 0.33131(12) 0.0223(4) Uani 1 1 d . . .
H9A H 0.4095 0.3997 0.3114 0.033 Uiso 1 1 calc R . .
H9B H 0.3995 0.3184 0.3742 0.033 Uiso 1 1 calc R . .
H9C H 0.3817 0.2684 0.2936 0.033 Uiso 1 1 calc R . .
C10 C 0.66115(15) 0.04337(19) 0.09404(12) 0.0264(5) Uani 1 1 d . . .
H10A H 0.7227 0.0461 0.1293 0.040 Uiso 1 1 calc R . .
H10B H 0.6610 0.0132 0.0470 0.040 Uiso 1 1 calc R . .
H10C H 0.6251 -0.0065 0.1131 0.040 Uiso 1 1 calc R . .
C11 C 0.49602(15) 0.1826(2) 0.01300(11) 0.0293(5) Uani 1 1 d . . .
H11A H 0.4599 0.1349 0.0333 0.044 Uiso 1 1 calc R . .
H11B H 0.4962 0.1489 -0.0331 0.044 Uiso 1 1 calc R . .
H11C H 0.4705 0.2597 0.0035 0.044 Uiso 1 1 calc R . .
C12 C 0.68791(15) 0.2795(2) 0.04742(12) 0.0258(5) Uani 1 1 d . . .
H12A H 0.7482 0.2802 0.0849 0.039 Uiso 1 1 calc R . .
H12B H 0.6648 0.3578 0.0385 0.039 Uiso 1 1 calc R . .
H12C H 0.6903 0.2472 0.0016 0.039 Uiso 1 1 calc R . .
C13 C 0.78396(12) 0.22654(18) 0.32011(11) 0.0215(4) Uani 1 1 d . . .
H13 H 0.7979 0.3057 0.3210 0.026 Uiso 1 1 calc R . .
C14 C 0.78857(12) 0.14633(19) 0.26753(12) 0.0214(4) Uani 1 1 d . . .
H14 H 0.8077 0.1613 0.2274 0.026 Uiso 1 1 calc R . .
C15 C 0.75986(12) 0.04028(18) 0.28500(11) 0.0203(4) Uani 1 1 d . . .
H15 H 0.7552 -0.0289 0.2582 0.024 Uiso 1 1 calc R . .
C16 C 0.73919(12) 0.05451(18) 0.34931(11) 0.0198(4) Uani 1 1 d . . .
H16 H 0.7182 -0.0034 0.3734 0.024 Uiso 1 1 calc R . .
C17 C 0.75506(13) 0.16869(19) 0.37120(11) 0.0220(4) Uani 1 1 d . . .
H17 H 0.7476 0.2017 0.4133 0.026 Uiso 1 1 calc R . .
C18 C 0.43554(11) -0.08623(16) 0.26079(10) 0.0119(3) Uani 1 1 d . . .
C19 C 0.43820(11) -0.13738(16) 0.32718(10) 0.0125(4) Uani 1 1 d . . .
C20 C 0.37209(12) -0.10649(17) 0.35552(10) 0.0147(4) Uani 1 1 d . . .
H20 H 0.3751 -0.1378 0.4014 0.018 Uiso 1 1 calc R . .
C21 C 0.30255(12) -0.03225(17) 0.31964(10) 0.0140(4) Uani 1 1 d . . .
C22 C 0.29658(12) 0.00518(17) 0.24996(10) 0.0150(4) Uani 1 1 d . . .
H22 H 0.2465 0.0503 0.2223 0.018 Uiso 1 1 calc R . .
C23 C 0.36031(12) -0.02028(16) 0.21902(10) 0.0126(3) Uani 1 1 d . . .
C24 C 0.50464(12) -0.23020(17) 0.36889(10) 0.0160(4) Uani 1 1 d . . .
H24 H 0.5397 -0.2540 0.3378 0.019 Uiso 1 1 calc R . .
C25 C 0.57024(14) -0.1858(2) 0.44176(11) 0.0245(5) Uani 1 1 d . . .
H25A H 0.6117 -0.2472 0.4668 0.037 Uiso 1 1 calc R . .
H25B H 0.5372 -0.1603 0.4728 0.037 Uiso 1 1 calc R . .
H25C H 0.6041 -0.1214 0.4325 0.037 Uiso 1 1 calc R . .
C26 C 0.45353(14) -0.33513(19) 0.38051(13) 0.0258(5) Uani 1 1 d . . .
H26A H 0.4121 -0.3620 0.3328 0.039 Uiso 1 1 calc R . .
H26B H 0.4197 -0.3142 0.4120 0.039 Uiso 1 1 calc R . .
H26C H 0.4961 -0.3961 0.4042 0.039 Uiso 1 1 calc R . .
C27 C 0.34058(12) 0.01806(17) 0.13972(10) 0.0146(4) Uani 1 1 d . . .
H27 H 0.3913 -0.0075 0.1248 0.018 Uiso 1 1 calc R . .
C28 C 0.33287(14) 0.14852(18) 0.13125(11) 0.0214(4) Uani 1 1 d . . .
H28A H 0.3202 0.1691 0.0797 0.032 Uiso 1 1 calc R . .
H28B H 0.3893 0.1840 0.1621 0.032 Uiso 1 1 calc R . .
H28C H 0.2842 0.1758 0.1465 0.032 Uiso 1 1 calc R . .
C29 C 0.25510(12) -0.04075(19) 0.08901(10) 0.0194(4) Uani 1 1 d . . .
H29A H 0.2425 -0.0161 0.0381 0.029 Uiso 1 1 calc R . .
H29B H 0.2048 -0.0198 0.1041 0.029 Uiso 1 1 calc R . .
H29C H 0.2633 -0.1239 0.0924 0.029 Uiso 1 1 calc R . .
C30 C 0.23242(12) 0.00651(17) 0.35102(10) 0.0166(4) Uani 1 1 d . . .
H30 H 0.1725 -0.0155 0.3147 0.020 Uiso 1 1 calc R . .
C31 C 0.24091(14) -0.04814(19) 0.42424(12) 0.0236(4) Uani 1 1 d . . .
H31A H 0.1934 -0.0190 0.4404 0.035 Uiso 1 1 calc R . .
H31B H 0.2994 -0.0292 0.4611 0.035 Uiso 1 1 calc R . .
H31C H 0.2353 -0.1314 0.4184 0.035 Uiso 1 1 calc R . .
C32 C 0.23316(14) 0.13672(18) 0.35871(12) 0.0217(4) Uani 1 1 d . . .
H32A H 0.1875 0.1599 0.3787 0.033 Uiso 1 1 calc R . .
H32B H 0.2203 0.1720 0.3103 0.033 Uiso 1 1 calc R . .
H32C H 0.2922 0.1617 0.3920 0.033 Uiso 1 1 calc R . .
N1 N 0.57350(9) 0.28279(13) 0.28287(8) 0.0116(3) Uani 1 1 d . . .
N2 N 0.60662(10) 0.24458(14) 0.16384(8) 0.0128(3) Uani 1 1 d . . .
N3 N 0.54967(10) 0.04025(14) 0.21767(8) 0.0134(3) Uani 1 1 d . . .
H3A H 0.5046 0.0686 0.1808 0.016 Uiso 1 1 calc R . .
O1 O 0.60652(8) -0.13517(12) 0.28792(7) 0.0165(3) Uani 1 1 d . . .
O2 O 0.49988(9) -0.15198(12) 0.16117(7) 0.0168(3) Uani 1 1 d . . .
Si1 Si 0.53832(3) 0.28155(5) 0.35943(3) 0.01443(11) Uani 1 1 d . . .
Si2 Si 0.61278(4) 0.19044(5) 0.08016(3) 0.01829(12) Uani 1 1 d . . .
S1 S 0.52979(3) -0.08947(4) 0.22990(2) 0.01191(9) Uani 1 1 d . . .
Cr1 Cr 0.644215(18) 0.16270(3) 0.258512(15) 0.01092(7) 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 N1 1.361(2) . ?
C1 C6 1.421(3) . ?
C1 C2 1.439(3) . ?
C2 N2 1.360(2) . ?
C2 C3 1.429(3) . ?
C3 C4 1.366(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 Si1 1.857(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.871(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si1 1.863(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si2 1.864(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si2 1.861(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si2 1.864(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.408(3) . ?
C13 C17 1.408(3) . ?
C13 Cr1 2.2534(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(3) . ?
C14 Cr1 2.2593(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(3) . ?
C15 Cr1 2.2476(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 Cr1 2.2613(19) . ?
C16 H16 0.9500 . ?
C17 Cr1 2.2767(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(2) . ?
C18 C23 1.416(2) . ?
C18 S1 1.8100(18) . ?
C19 C20 1.402(3) . ?
C19 C24 1.533(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C30 1.523(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.527(3) . ?
C24 C25 1.523(3) . ?
C24 C26 1.534(3) . ?
C24 H24 1.0000 . ?
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 1.534(3) . ?
C27 C29 1.534(3) . ?
C27 H27 1.0000 . ?
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 C31 1.522(3) . ?
C30 C32 1.529(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 Si1 1.7686(16) . ?
N1 Cr1 1.9628(15) . ?
N2 Si2 1.7809(16) . ?
N2 Cr1 1.9693(15) . ?
N3 S1 1.5840(16) . ?
N3 Cr1 2.0270(15) . ?
N3 H3A 0.8800 . ?
O1 S1 1.4415(13) . ?
O2 S1 1.4470(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C6 125.84(17) . . ?
N1 C1 C2 115.04(16) . . ?
C6 C1 C2 119.12(17) . . ?
N2 C2 C3 126.92(17) . . ?
N2 C2 C1 114.92(16) . . ?
C3 C2 C1 118.16(18) . . ?
C4 C3 C2 120.51(19) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.24(18) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.30(19) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.48(19) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 107.91(19) . . ?
C14 C13 Cr1 72.05(11) . . ?
C17 C13 Cr1 72.79(11) . . ?
C14 C13 H13 126.0 . . ?
C17 C13 H13 126.0 . . ?
Cr1 C13 H13 120.9 . . ?
C15 C14 C13 107.81(19) . . ?
C15 C14 Cr1 71.39(11) . . ?
C13 C14 Cr1 71.59(11) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
Cr1 C14 H14 122.6 . . ?
C14 C15 C16 108.04(19) . . ?
C14 C15 Cr1 72.30(11) . . ?
C16 C15 Cr1 72.28(11) . . ?
C14 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Cr1 C15 H15 121.2 . . ?
C17 C16 C15 107.93(19) . . ?
C17 C16 Cr1 72.68(11) . . ?
C15 C16 Cr1 71.22(11) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Cr1 C16 H16 121.8 . . ?
C16 C17 C13 108.27(19) . . ?
C16 C17 Cr1 71.48(11) . . ?
C13 C17 Cr1 70.99(11) . . ?
C16 C17 H17 125.9 . . ?
C13 C17 H17 125.9 . . ?
Cr1 C17 H17 123.3 . . ?
C19 C18 C23 119.93(16) . . ?
C19 C18 S1 122.52(13) . . ?
C23 C18 S1 117.28(13) . . ?
C20 C19 C18 118.00(16) . . ?
C20 C19 C24 116.85(16) . . ?
C18 C19 C24 125.04(16) . . ?
C21 C20 C19 123.01(17) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C21 C22 116.79(17) . . ?
C20 C21 C30 123.84(17) . . ?
C22 C21 C30 119.35(16) . . ?
C23 C22 C21 123.17(17) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C22 C23 C18 118.22(17) . . ?
C22 C23 C27 117.08(16) . . ?
C18 C23 C27 124.55(16) . . ?
C25 C24 C19 111.69(16) . . ?
C25 C24 C26 111.20(17) . . ?
C19 C24 C26 109.79(15) . . ?
C25 C24 H24 108.0 . . ?
C19 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 112.33(16) . . ?
C23 C27 C29 109.54(15) . . ?
C28 C27 C29 110.93(16) . . ?
C23 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
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 . . ?
C31 C30 C21 114.61(16) . . ?
C31 C30 C32 109.34(16) . . ?
C21 C30 C32 110.73(16) . . ?
C31 C30 H30 107.3 . . ?
C21 C30 H30 107.3 . . ?
C32 C30 H30 107.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 Si1 122.24(13) . . ?
C1 N1 Cr1 112.29(12) . . ?
Si1 N1 Cr1 125.46(9) . . ?
C2 N2 Si2 121.59(12) . . ?
C2 N2 Cr1 112.63(12) . . ?
Si2 N2 Cr1 125.72(9) . . ?
S1 N3 Cr1 141.09(9) . . ?
S1 N3 H3A 109.5 . . ?
Cr1 N3 H3A 109.5 . . ?
N1 Si1 C7 108.86(9) . . ?
N1 Si1 C9 110.79(8) . . ?
C7 Si1 C9 106.80(10) . . ?
N1 Si1 C8 109.50(9) . . ?
C7 Si1 C8 109.84(10) . . ?
C9 Si1 C8 110.99(10) . . ?
N2 Si2 C11 106.93(9) . . ?
N2 Si2 C12 111.44(9) . . ?
C11 Si2 C12 113.28(10) . . ?
N2 Si2 C10 110.49(9) . . ?
C11 Si2 C10 108.47(11) . . ?
C12 Si2 C10 106.23(10) . . ?
O1 S1 O2 116.45(8) . . ?
O1 S1 N3 108.17(8) . . ?
O2 S1 N3 111.25(8) . . ?
O1 S1 C18 108.96(8) . . ?
O2 S1 C18 106.05(8) . . ?
N3 S1 C18 105.36(9) . . ?
N1 Cr1 N2 82.40(6) . . ?
N1 Cr1 N3 100.73(6) . . ?
N2 Cr1 N3 92.27(6) . . ?
N1 Cr1 C15 153.78(7) . . ?
N2 Cr1 C15 118.43(7) . . ?
N3 Cr1 C15 94.49(7) . . ?
N1 Cr1 C13 100.49(7) . . ?
N2 Cr1 C13 104.55(7) . . ?
N3 Cr1 C13 154.42(7) . . ?
C15 Cr1 C13 60.65(8) . . ?
N1 Cr1 C14 134.57(7) . . ?
N2 Cr1 C14 94.44(7) . . ?
N3 Cr1 C14 124.70(7) . . ?
C15 Cr1 C14 36.32(8) . . ?
C13 Cr1 C14 36.36(8) . . ?
N1 Cr1 C16 119.72(7) . . ?
N2 Cr1 C16 153.94(7) . . ?
N3 Cr1 C16 96.38(7) . . ?
C15 Cr1 C16 36.51(8) . . ?
C13 Cr1 C16 60.45(7) . . ?
C14 Cr1 C16 60.56(8) . . ?
N1 Cr1 C17 93.65(7) . . ?
N2 Cr1 C17 139.37(7) . . ?
N3 Cr1 C17 127.98(7) . . ?
C15 Cr1 C17 60.26(8) . . ?
C13 Cr1 C17 36.22(8) . . ?
C14 Cr1 C17 60.27(8) . . ?
C16 Cr1 C17 35.83(8) . . ?

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 C1 C2 N2 -4.3(2) . . . . ?
C6 C1 C2 N2 175.60(15) . . . . ?
N1 C1 C2 C3 174.99(15) . . . . ?
C6 C1 C2 C3 -5.1(2) . . . . ?
N2 C2 C3 C4 -177.09(17) . . . . ?
C1 C2 C3 C4 3.7(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
N1 C1 C6 C5 -177.07(17) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
C17 C13 C14 C15 1.8(2) . . . . ?
Cr1 C13 C14 C15 -62.60(13) . . . . ?
C17 C13 C14 Cr1 64.43(13) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
Cr1 C14 C15 C16 -63.89(13) . . . . ?
C13 C14 C15 Cr1 62.73(13) . . . . ?
C14 C15 C16 C17 0.0(2) . . . . ?
Cr1 C15 C16 C17 -63.86(13) . . . . ?
C14 C15 C16 Cr1 63.90(13) . . . . ?
C15 C16 C17 C13 1.1(2) . . . . ?
Cr1 C16 C17 C13 -61.81(13) . . . . ?
C15 C16 C17 Cr1 62.91(13) . . . . ?
C14 C13 C17 C16 -1.8(2) . . . . ?
Cr1 C13 C17 C16 62.13(13) . . . . ?
C14 C13 C17 Cr1 -63.95(13) . . . . ?
C23 C18 C19 C20 -9.7(3) . . . . ?
S1 C18 C19 C20 164.20(14) . . . . ?
C23 C18 C19 C24 166.32(17) . . . . ?
S1 C18 C19 C24 -19.7(3) . . . . ?
C18 C19 C20 C21 2.9(3) . . . . ?
C24 C19 C20 C21 -173.48(17) . . . . ?
C19 C20 C21 C22 4.7(3) . . . . ?
C19 C20 C21 C30 -177.21(17) . . . . ?
C20 C21 C22 C23 -5.8(3) . . . . ?
C30 C21 C22 C23 176.05(17) . . . . ?
C21 C22 C23 C18 -0.9(3) . . . . ?
C21 C22 C23 C27 174.90(17) . . . . ?
C19 C18 C23 C22 8.8(3) . . . . ?
S1 C18 C23 C22 -165.47(14) . . . . ?
C19 C18 C23 C27 -166.62(17) . . . . ?
S1 C18 C23 C27 19.1(2) . . . . ?
C20 C19 C24 C25 -72.1(2) . . . . ?
C18 C19 C24 C25 111.8(2) . . . . ?
C20 C19 C24 C26 51.7(2) . . . . ?
C18 C19 C24 C26 -124.4(2) . . . . ?
C22 C23 C27 C28 62.3(2) . . . . ?
C18 C23 C27 C28 -122.3(2) . . . . ?
C22 C23 C27 C29 -61.5(2) . . . . ?
C18 C23 C27 C29 114.0(2) . . . . ?
C20 C21 C30 C31 -3.3(3) . . . . ?
C22 C21 C30 C31 174.74(17) . . . . ?
C20 C21 C30 C32 121.0(2) . . . . ?
C22 C21 C30 C32 -61.0(2) . . . . ?
C6 C1 N1 Si1 13.4(2) . . . . ?
C2 C1 N1 Si1 -166.65(12) . . . . ?
C6 C1 N1 Cr1 -165.19(14) . . . . ?
C2 C1 N1 Cr1 14.75(18) . . . . ?
C3 C2 N2 Si2 -10.2(2) . . . . ?
C1 C2 N2 Si2 169.10(12) . . . . ?
C3 C2 N2 Cr1 172.51(14) . . . . ?
C1 C2 N2 Cr1 -8.23(18) . . . . ?
C1 N1 Si1 C7 164.98(14) . . . . ?
Cr1 N1 Si1 C7 -16.60(13) . . . . ?
C1 N1 Si1 C9 47.83(17) . . . . ?
Cr1 N1 Si1 C9 -133.76(11) . . . . ?
C1 N1 Si1 C8 -74.92(16) . . . . ?
Cr1 N1 Si1 C8 103.49(12) . . . . ?
C2 N2 Si2 C11 -59.50(16) . . . . ?
Cr1 N2 Si2 C11 117.47(12) . . . . ?
C2 N2 Si2 C12 64.79(16) . . . . ?
Cr1 N2 Si2 C12 -118.24(12) . . . . ?
C2 N2 Si2 C10 -177.35(14) . . . . ?
Cr1 N2 Si2 C10 -0.39(13) . . . . ?
Cr1 N3 S1 O1 -2.89(18) . . . . ?
Cr1 N3 S1 O2 -132.00(14) . . . . ?
Cr1 N3 S1 C18 113.52(15) . . . . ?
C19 C18 S1 O1 -8.47(18) . . . . ?
C23 C18 S1 O1 165.63(14) . . . . ?
C19 C18 S1 O2 117.61(16) . . . . ?
C23 C18 S1 O2 -68.29(16) . . . . ?
C19 C18 S1 N3 -124.34(16) . . . . ?
C23 C18 S1 N3 49.76(16) . . . . ?
C1 N1 Cr1 N2 -15.03(12) . . . . ?
Si1 N1 Cr1 N2 166.42(10) . . . . ?
C1 N1 Cr1 N3 -105.92(12) . . . . ?
Si1 N1 Cr1 N3 75.53(10) . . . . ?
C1 N1 Cr1 C15 129.67(17) . . . . ?
Si1 N1 Cr1 C15 -48.9(2) . . . . ?
C1 N1 Cr1 C13 88.44(13) . . . . ?
Si1 N1 Cr1 C13 -90.11(11) . . . . ?
C1 N1 Cr1 C14 73.71(15) . . . . ?
Si1 N1 Cr1 C14 -104.84(12) . . . . ?
C1 N1 Cr1 C16 150.29(12) . . . . ?
Si1 N1 Cr1 C16 -28.26(13) . . . . ?
C1 N1 Cr1 C17 124.31(13) . . . . ?
Si1 N1 Cr1 C17 -54.24(11) . . . . ?
C2 N2 Cr1 N1 12.72(12) . . . . ?
Si2 N2 Cr1 N1 -164.48(11) . . . . ?
C2 N2 Cr1 N3 113.25(12) . . . . ?
Si2 N2 Cr1 N3 -63.96(10) . . . . ?
C2 N2 Cr1 C15 -150.41(12) . . . . ?
Si2 N2 Cr1 C15 32.39(13) . . . . ?
C2 N2 Cr1 C13 -86.21(13) . . . . ?
Si2 N2 Cr1 C13 96.59(11) . . . . ?
C2 N2 Cr1 C14 -121.69(13) . . . . ?
Si2 N2 Cr1 C14 61.11(11) . . . . ?
C2 N2 Cr1 C16 -137.22(16) . . . . ?
Si2 N2 Cr1 C16 45.6(2) . . . . ?
C2 N2 Cr1 C17 -74.02(16) . . . . ?
Si2 N2 Cr1 C17 108.78(13) . . . . ?
S1 N3 Cr1 N1 -123.39(15) . . . . ?
S1 N3 Cr1 N2 153.92(15) . . . . ?
S1 N3 Cr1 C15 35.16(16) . . . . ?
S1 N3 Cr1 C13 22.2(3) . . . . ?
S1 N3 Cr1 C14 56.93(18) . . . . ?
S1 N3 Cr1 C16 -1.46(16) . . . . ?
S1 N3 Cr1 C17 -20.1(2) . . . . ?
C14 C15 Cr1 N1 -85.4(2) . . . . ?
C16 C15 Cr1 N1 30.9(2) . . . . ?
C14 C15 Cr1 N2 53.98(14) . . . . ?
C16 C15 Cr1 N2 170.30(11) . . . . ?
C14 C15 Cr1 N3 149.02(12) . . . . ?
C16 C15 Cr1 N3 -94.66(12) . . . . ?
C14 C15 Cr1 C13 -37.35(12) . . . . ?
C16 C15 Cr1 C13 78.97(13) . . . . ?
C16 C15 Cr1 C14 116.32(17) . . . . ?
C14 C15 Cr1 C16 -116.32(17) . . . . ?
C14 C15 Cr1 C17 -79.22(13) . . . . ?
C16 C15 Cr1 C17 37.10(12) . . . . ?
C14 C13 Cr1 N1 -162.21(12) . . . . ?
C17 C13 Cr1 N1 81.76(13) . . . . ?
C14 C13 Cr1 N2 -77.43(13) . . . . ?
C17 C13 Cr1 N2 166.54(12) . . . . ?
C14 C13 Cr1 N3 52.1(2) . . . . ?
C17 C13 Cr1 N3 -63.9(2) . . . . ?
C14 C13 Cr1 C15 37.30(12) . . . . ?
C17 C13 Cr1 C15 -78.73(13) . . . . ?
C17 C13 Cr1 C14 -116.03(18) . . . . ?
C14 C13 Cr1 C16 79.46(13) . . . . ?
C17 C13 Cr1 C16 -36.57(12) . . . . ?
C14 C13 Cr1 C17 116.03(18) . . . . ?
C15 C14 Cr1 N1 141.82(12) . . . . ?
C13 C14 Cr1 N1 24.94(17) . . . . ?
C15 C14 Cr1 N2 -134.48(13) . . . . ?
C13 C14 Cr1 N2 108.63(13) . . . . ?
C15 C14 Cr1 N3 -38.62(15) . . . . ?
C13 C14 Cr1 N3 -155.51(12) . . . . ?
C13 C14 Cr1 C15 -116.88(18) . . . . ?
C15 C14 Cr1 C13 116.88(18) . . . . ?
C15 C14 Cr1 C16 37.75(12) . . . . ?
C13 C14 Cr1 C16 -79.13(13) . . . . ?
C15 C14 Cr1 C17 79.19(13) . . . . ?
C13 C14 Cr1 C17 -37.70(12) . . . . ?
C17 C16 Cr1 N1 -48.30(14) . . . . ?
C15 C16 Cr1 N1 -164.84(11) . . . . ?
C17 C16 Cr1 N2 96.83(19) . . . . ?
C15 C16 Cr1 N2 -19.7(2) . . . . ?
C17 C16 Cr1 N3 -154.54(13) . . . . ?
C15 C16 Cr1 N3 88.93(12) . . . . ?
C17 C16 Cr1 C15 116.53(18) . . . . ?
C17 C16 Cr1 C13 36.96(12) . . . . ?
C15 C16 Cr1 C13 -79.57(13) . . . . ?
C17 C16 Cr1 C14 78.98(13) . . . . ?
C15 C16 Cr1 C14 -37.56(12) . . . . ?
C15 C16 Cr1 C17 -116.53(18) . . . . ?
C16 C17 Cr1 N1 139.47(13) . . . . ?
C13 C17 Cr1 N1 -102.81(13) . . . . ?
C16 C17 Cr1 N2 -137.95(13) . . . . ?
C13 C17 Cr1 N2 -20.24(18) . . . . ?
C16 C17 Cr1 N3 32.82(16) . . . . ?
C13 C17 Cr1 N3 150.54(12) . . . . ?
C16 C17 Cr1 C15 -37.81(12) . . . . ?
C13 C17 Cr1 C15 79.91(14) . . . . ?
C16 C17 Cr1 C13 -117.71(18) . . . . ?
C16 C17 Cr1 C14 -79.87(14) . . . . ?
C13 C17 Cr1 C14 37.85(12) . . . . ?
C13 C17 Cr1 C16 117.71(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 1001263'
