#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306401
loop_
_publ_author_name
'Donald J. Darensbourg'
'Adriana I. Moncada'
_publ_section_title
;
Mechanistic Insight into the Initiation Step of the Coupling Reaction of
Oxetane or Epoxides and CO2 Catalyzed by (salen)CrX Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10000
_journal_page_last               10008
_journal_paper_doi               10.1021/ic801231p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C47 H72 Cl4 Cr N3 O4'
_chemical_formula_weight         936.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.050(3)
_cell_angle_beta                 101.587(3)
_cell_angle_gamma                104.698(3)
_cell_formula_units_Z            2
_cell_length_a                   13.039(3)
_cell_length_b                   13.372(3)
_cell_length_c                   14.703(3)
_cell_measurement_reflns_used    5574
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.24
_cell_volume                     2414.4(9)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28288
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.1138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                7958
_reflns_number_total             11323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801231p_si_002_5.cif
_cod_data_source_block           sadm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.22439(3) 0.39123(2) 0.37625(2) 0.01826(9) Uani 1 1 d . . .
Cl1 Cl 0.09763(4) 0.45968(4) 0.42965(4) 0.02785(13) Uani 1 1 d . . .
Cl2 Cl 0.35509(4) 0.31249(4) 0.33124(4) 0.02441(13) Uani 1 1 d . . .
Cl3 Cl 0.75172(9) 1.04233(7) 0.72269(6) 0.0728(3) Uani 1 1 d . . .
Cl4 Cl 0.68273(6) 0.93938(6) 0.87797(6) 0.0587(2) Uani 1 1 d . . .
O1 O 0.26551(12) 0.50608(11) 0.30658(9) 0.0230(3) Uani 1 1 d . . .
O2 O 0.11599(12) 0.30798(11) 0.27321(10) 0.0236(3) Uani 1 1 d . . .
O3 O 0.53879(14) 0.90090(12) 0.40704(11) 0.0314(4) Uani 1 1 d . . .
O4 O -0.12591(13) -0.09973(12) 0.24018(11) 0.0312(4) Uani 1 1 d . . .
N1 N 0.33628(14) 0.46367(13) 0.49030(11) 0.0180(4) Uani 1 1 d . . .
N2 N 0.19479(14) 0.27898(13) 0.46155(11) 0.0195(4) Uani 1 1 d . . .
N3 N 0.28147(15) 0.71737(14) 0.70954(12) 0.0242(4) Uani 1 1 d . . .
C1 C 0.39683(16) 0.55910(16) 0.49750(14) 0.0190(4) Uani 1 1 d . . .
H1 H 0.4461 0.5855 0.5557 0.023 Uiso 1 1 calc R . .
C2 C 0.39616(17) 0.62738(16) 0.42666(14) 0.0192(4) Uani 1 1 d . . .
C3 C 0.46720(17) 0.72917(16) 0.45331(15) 0.0210(4) Uani 1 1 d . . .
H3 H 0.5106 0.7476 0.5150 0.025 Uiso 1 1 calc R . .
C4 C 0.47287(18) 0.80023(16) 0.39017(15) 0.0235(5) Uani 1 1 d . . .
C5 C 0.6041(2) 0.93100(19) 0.49840(17) 0.0375(6) Uani 1 1 d . . .
H5A H 0.5574 0.9265 0.5434 0.056 Uiso 1 1 calc R . .
H5B H 0.6490 1.0027 0.5026 0.056 Uiso 1 1 calc R . .
H5C H 0.6513 0.8847 0.5125 0.056 Uiso 1 1 calc R . .
C6 C 0.40969(17) 0.77165(16) 0.29866(15) 0.0225(5) Uani 1 1 d . . .
H6 H 0.4146 0.8223 0.2557 0.027 Uiso 1 1 calc R . .
C7 C 0.34133(17) 0.67415(16) 0.26838(14) 0.0203(4) Uani 1 1 d . . .
C8 C 0.27517(18) 0.64555(17) 0.16755(15) 0.0243(5) Uani 1 1 d . . .
C9 C 0.3032(2) 0.73431(19) 0.10696(16) 0.0329(6) Uani 1 1 d . . .
H9A H 0.2870 0.7961 0.1328 0.049 Uiso 1 1 calc R . .
H9B H 0.2598 0.7129 0.0430 0.049 Uiso 1 1 calc R . .
H9C H 0.3807 0.7505 0.1064 0.049 Uiso 1 1 calc R . .
C10 C 0.2977(2) 0.54975(18) 0.12103(15) 0.0295(5) Uani 1 1 d . . .
H10A H 0.3734 0.5670 0.1148 0.044 Uiso 1 1 calc R . .
H10B H 0.2492 0.5290 0.0590 0.044 Uiso 1 1 calc R . .
H10C H 0.2847 0.4923 0.1596 0.044 Uiso 1 1 calc R . .
C11 C 0.15350(18) 0.6219(2) 0.16762(17) 0.0337(6) Uani 1 1 d . . .
H11A H 0.1337 0.5635 0.2040 0.051 Uiso 1 1 calc R . .
H11B H 0.1107 0.6037 0.1033 0.051 Uiso 1 1 calc R . .
H11C H 0.1386 0.6834 0.1956 0.051 Uiso 1 1 calc R . .
C12 C 0.33138(17) 0.59840(16) 0.33429(14) 0.0200(4) Uani 1 1 d . . .
C13 C 0.26155(17) 0.30757(16) 0.55367(14) 0.0198(4) Uani 1 1 d . . .
C14 C 0.25459(18) 0.24572(17) 0.62659(15) 0.0251(5) Uani 1 1 d . . .
H14 H 0.2003 0.1813 0.6178 0.030 Uiso 1 1 calc R . .
C15 C 0.32689(18) 0.27838(17) 0.71194(15) 0.0249(5) Uani 1 1 d . . .
H15 H 0.3219 0.2365 0.7619 0.030 Uiso 1 1 calc R . .
C16 C 0.40663(18) 0.37201(17) 0.72480(14) 0.0232(5) Uani 1 1 d . . .
H16 H 0.4567 0.3933 0.7834 0.028 Uiso 1 1 calc R . .
C17 C 0.41406(17) 0.43462(16) 0.65370(14) 0.0199(4) Uani 1 1 d . . .
H17 H 0.4694 0.4984 0.6631 0.024 Uiso 1 1 calc R . .
C18 C 0.33970(17) 0.40395(16) 0.56738(14) 0.0188(4) Uani 1 1 d . . .
C19 C 0.12501(17) 0.18939(17) 0.43637(15) 0.0228(5) Uani 1 1 d . . .
H19 H 0.1162 0.1436 0.4831 0.027 Uiso 1 1 calc R . .
C20 C 0.05920(17) 0.15244(16) 0.34377(15) 0.0224(5) Uani 1 1 d . . .
C21 C 0.06162(17) 0.21136(16) 0.26584(14) 0.0211(4) Uani 1 1 d . . .
C22 C 0.00066(17) 0.16021(16) 0.17559(14) 0.0214(4) Uani 1 1 d . . .
C23 C 0.00845(18) 0.21864(17) 0.08886(14) 0.0228(5) Uani 1 1 d . . .
C24 C -0.0311(2) 0.31707(18) 0.09762(16) 0.0301(5) Uani 1 1 d . . .
H24A H -0.0202 0.3563 0.0443 0.045 Uiso 1 1 calc R . .
H24B H 0.0102 0.3605 0.1557 0.045 Uiso 1 1 calc R . .
H24C H -0.1086 0.2971 0.0984 0.045 Uiso 1 1 calc R . .
C25 C 0.12687(18) 0.24914(18) 0.07726(15) 0.0278(5) Uani 1 1 d . . .
H25A H 0.1497 0.1861 0.0658 0.042 Uiso 1 1 calc R . .
H25B H 0.1742 0.2905 0.1343 0.042 Uiso 1 1 calc R . .
H25C H 0.1320 0.2902 0.0243 0.042 Uiso 1 1 calc R . .
C26 C -0.06256(19) 0.15182(18) -0.00047(15) 0.0280(5) Uani 1 1 d . . .
H26A H -0.1388 0.1331 0.0046 0.042 Uiso 1 1 calc R . .
H26B H -0.0393 0.0884 -0.0089 0.042 Uiso 1 1 calc R . .
H26C H -0.0551 0.1912 -0.0542 0.042 Uiso 1 1 calc R . .
C27 C -0.06011(17) 0.05787(17) 0.16846(15) 0.0237(5) Uani 1 1 d . . .
H27 H -0.1012 0.0245 0.1088 0.028 Uiso 1 1 calc R . .
C28 C -0.06329(18) 0.00160(17) 0.24600(15) 0.0247(5) Uani 1 1 d . . .
C29 C -0.1317(3) -0.1652(2) 0.1616(2) 0.0548(9) Uani 1 1 d . . .
H29A H -0.1779 -0.1471 0.1073 0.082 Uiso 1 1 calc R . .
H29B H -0.1628 -0.2375 0.1716 0.082 Uiso 1 1 calc R . .
H29C H -0.0586 -0.1571 0.1505 0.082 Uiso 1 1 calc R . .
C30 C -0.00490(18) 0.04799(17) 0.33220(15) 0.0248(5) Uani 1 1 d . . .
H30 H -0.0073 0.0099 0.3848 0.030 Uiso 1 1 calc R . .
C31 C 0.28207(19) 0.82163(17) 0.75542(16) 0.0272(5) Uani 1 1 d . . .
H31A H 0.2936 0.8185 0.8237 0.033 Uiso 1 1 calc R . .
H31B H 0.2094 0.8331 0.7337 0.033 Uiso 1 1 calc R . .
C32 C 0.3671(2) 0.91462(19) 0.73703(18) 0.0338(6) Uani 1 1 d . . .
H32A H 0.3555 0.9198 0.6690 0.041 Uiso 1 1 calc R . .
H32B H 0.4404 0.9046 0.7589 0.041 Uiso 1 1 calc R . .
C33 C 0.3612(2) 1.01491(19) 0.7868(2) 0.0420(7) Uani 1 1 d . . .
H33A H 0.4078 1.0746 0.7643 0.050 Uiso 1 1 calc R . .
H33B H 0.2854 1.0202 0.7703 0.050 Uiso 1 1 calc R . .
C34 C 0.3967(3) 1.0222(3) 0.8923(2) 0.0748(11) Uani 1 1 d . . .
H34A H 0.3452 0.9688 0.9161 0.112 Uiso 1 1 calc R . .
H34B H 0.3985 1.0912 0.9198 0.112 Uiso 1 1 calc R . .
H34C H 0.4694 1.0114 0.9091 0.112 Uiso 1 1 calc R . .
C35 C 0.38988(18) 0.69406(18) 0.74486(15) 0.0268(5) Uani 1 1 d . . .
H35A H 0.4472 0.7467 0.7251 0.032 Uiso 1 1 calc R . .
H35B H 0.3869 0.6255 0.7139 0.032 Uiso 1 1 calc R . .
C36 C 0.4236(2) 0.6926(2) 0.84991(16) 0.0331(6) Uani 1 1 d . . .
H36A H 0.4386 0.7637 0.8816 0.040 Uiso 1 1 calc R . .
H36B H 0.3634 0.6468 0.8722 0.040 Uiso 1 1 calc R . .
C37 C 0.5246(2) 0.6537(2) 0.87507(16) 0.0320(5) Uani 1 1 d . . .
H37A H 0.5080 0.5813 0.8458 0.038 Uiso 1 1 calc R . .
H37B H 0.5831 0.6970 0.8491 0.038 Uiso 1 1 calc R . .
C38 C 0.5650(2) 0.6565(2) 0.97952(18) 0.0450(7) Uani 1 1 d . . .
H38A H 0.5866 0.7286 1.0084 0.067 Uiso 1 1 calc R . .
H38B H 0.6276 0.6275 0.9917 0.067 Uiso 1 1 calc R . .
H38C H 0.5067 0.6153 1.0060 0.067 Uiso 1 1 calc R . .
C39 C 0.18910(18) 0.63670(17) 0.73429(16) 0.0260(5) Uani 1 1 d . . .
H39A H 0.1994 0.6429 0.8031 0.031 Uiso 1 1 calc R . .
H39B H 0.1202 0.6537 0.7085 0.031 Uiso 1 1 calc R . .
C40 C 0.1770(2) 0.52444(18) 0.70023(16) 0.0304(5) Uani 1 1 d . . .
H40A H 0.2489 0.5099 0.7143 0.036 Uiso 1 1 calc R . .
H40B H 0.1490 0.5126 0.6317 0.036 Uiso 1 1 calc R . .
C41 C 0.0993(2) 0.45103(19) 0.74706(17) 0.0342(6) Uani 1 1 d . . .
H41A H 0.0301 0.4708 0.7378 0.041 Uiso 1 1 calc R . .
H41B H 0.0834 0.3796 0.7160 0.041 Uiso 1 1 calc R . .
C42 C 0.1422(2) 0.4507(2) 0.85089(17) 0.0387(6) Uani 1 1 d . . .
H42A H 0.2133 0.4360 0.8613 0.058 Uiso 1 1 calc R . .
H42B H 0.0913 0.3971 0.8750 0.058 Uiso 1 1 calc R . .
H42C H 0.1497 0.5190 0.8835 0.058 Uiso 1 1 calc R . .
C43 C 0.26490(19) 0.71640(18) 0.60411(15) 0.0266(5) Uani 1 1 d . . .
H43A H 0.3311 0.7621 0.5899 0.032 Uiso 1 1 calc R . .
H43B H 0.2571 0.6449 0.5768 0.032 Uiso 1 1 calc R . .
C44 C 0.1677(2) 0.7512(2) 0.55675(16) 0.0322(5) Uani 1 1 d . . .
H44A H 0.1730 0.8217 0.5849 0.039 Uiso 1 1 calc R . .
H44B H 0.1003 0.7033 0.5668 0.039 Uiso 1 1 calc R . .
C45 C 0.1619(2) 0.75255(19) 0.45231(16) 0.0322(5) Uani 1 1 d . . .
H45A H 0.2316 0.7957 0.4421 0.039 Uiso 1 1 calc R . .
H45B H 0.1503 0.6810 0.4232 0.039 Uiso 1 1 calc R . .
C46 C 0.0700(2) 0.7960(2) 0.40671(19) 0.0466(7) Uani 1 1 d . . .
H46A H 0.0010 0.7535 0.4172 0.070 Uiso 1 1 calc R . .
H46B H 0.0665 0.7947 0.3394 0.070 Uiso 1 1 calc R . .
H46C H 0.0829 0.8678 0.4340 0.070 Uiso 1 1 calc R . .
C47 C 0.7604(2) 0.9416(2) 0.7925(2) 0.0427(7) Uani 1 1 d . . .
H47A H 0.8374 0.9504 0.8235 0.051 Uiso 1 1 calc R . .
H47B H 0.7343 0.8743 0.7525 0.051 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cr1 O2 94.33(6) . . ?
O1 Cr1 N1 91.69(6) . . ?
O2 Cr1 N1 173.75(6) . . ?
O1 Cr1 N2 173.59(6) . . ?
O2 Cr1 N2 92.05(7) . . ?
N1 Cr1 N2 81.91(7) . . ?
O1 Cr1 Cl1 92.63(5) . . ?
O2 Cr1 Cl1 92.19(5) . . ?
N1 Cr1 Cl1 89.21(5) . . ?
N2 Cr1 Cl1 87.70(5) . . ?
O1 Cr1 Cl2 91.60(5) . . ?
O2 Cr1 Cl2 89.05(5) . . ?
N1 Cr1 Cl2 89.10(5) . . ?
N2 Cr1 Cl2 87.92(5) . . ?
Cl1 Cr1 Cl2 175.49(2) . . ?
C12 O1 Cr1 130.03(13) . . ?
C21 O2 Cr1 129.58(13) . . ?
C4 O3 C5 115.91(17) . . ?
C28 O4 C29 116.67(18) . . ?
C1 N1 C18 121.60(17) . . ?
C1 N1 Cr1 124.58(14) . . ?
C18 N1 Cr1 113.68(13) . . ?
C19 N2 C13 122.59(18) . . ?
C19 N2 Cr1 124.41(14) . . ?
C13 N2 Cr1 112.98(13) . . ?
C31 N3 C39 106.83(16) . . ?
C31 N3 C35 110.14(17) . . ?
C39 N3 C35 111.01(17) . . ?
C31 N3 C43 111.46(17) . . ?
C39 N3 C43 110.31(17) . . ?
C35 N3 C43 107.15(16) . . ?
N1 C1 C2 126.32(19) . . ?
C1 C2 C3 115.37(18) . . ?
C1 C2 C12 123.91(19) . . ?
C3 C2 C12 120.72(18) . . ?
C4 C3 C2 119.83(19) . . ?
C3 C4 O3 125.45(19) . . ?
C3 C4 C6 119.6(2) . . ?
O3 C4 C6 114.92(18) . . ?
C7 C6 C4 123.20(19) . . ?
C6 C7 C12 118.38(19) . . ?
C6 C7 C8 121.60(19) . . ?
C12 C7 C8 120.01(18) . . ?
C7 C8 C9 111.87(18) . . ?
C7 C8 C11 109.03(18) . . ?
C9 C8 C11 108.48(18) . . ?
C7 C8 C10 111.18(17) . . ?
C9 C8 C10 106.91(18) . . ?
C11 C8 C10 109.29(19) . . ?
O1 C12 C2 122.92(18) . . ?
O1 C12 C7 118.85(18) . . ?
C2 C12 C7 118.21(18) . . ?
C14 C13 C18 120.14(19) . . ?
C14 C13 N2 124.40(19) . . ?
C18 C13 N2 115.44(17) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 C16 120.2(2) . . ?
C17 C16 C15 120.7(2) . . ?
C16 C17 C18 119.8(2) . . ?
C13 C18 C17 119.20(18) . . ?
C13 C18 N1 115.80(18) . . ?
C17 C18 N1 125.00(19) . . ?
N2 C19 C20 126.0(2) . . ?
C30 C20 C21 120.45(19) . . ?
C30 C20 C19 115.13(19) . . ?
C21 C20 C19 124.27(19) . . ?
O2 C21 C20 122.87(19) . . ?
O2 C21 C22 119.18(18) . . ?
C20 C21 C22 117.95(19) . . ?
C27 C22 C21 119.00(19) . . ?
C27 C22 C23 121.55(19) . . ?
C21 C22 C23 119.39(18) . . ?
C26 C23 C22 111.74(18) . . ?
C26 C23 C24 107.00(18) . . ?
C22 C23 C24 110.51(18) . . ?
C26 C23 C25 107.97(18) . . ?
C22 C23 C25 110.00(17) . . ?
C24 C23 C25 109.52(19) . . ?
C22 C27 C28 122.4(2) . . ?
C30 C28 O4 117.35(19) . . ?
C30 C28 C27 119.7(2) . . ?
O4 C28 C27 122.88(19) . . ?
C28 C30 C20 120.5(2) . . ?
N3 C31 C32 115.54(18) . . ?
C31 C32 C33 111.2(2) . . ?
C34 C33 C32 113.4(2) . . ?
N3 C35 C36 116.01(18) . . ?
C37 C36 C35 110.97(19) . . ?
C38 C37 C36 112.8(2) . . ?
C40 C39 N3 116.21(18) . . ?
C39 C40 C41 110.66(19) . . ?
C42 C41 C40 114.1(2) . . ?
C44 C43 N3 115.27(18) . . ?
C43 C44 C45 111.0(2) . . ?
C46 C45 C44 110.7(2) . . ?
Cl3 C47 Cl4 111.74(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 1.9145(15) . ?
Cr1 O2 1.9220(15) . ?
Cr1 N1 2.0016(17) . ?
Cr1 N2 2.0189(17) . ?
Cr1 Cl1 2.3236(7) . ?
Cr1 Cl2 2.3959(7) . ?
Cl3 C47 1.749(3) . ?
Cl4 C47 1.763(3) . ?
O1 C12 1.302(2) . ?
O2 C21 1.293(2) . ?
O3 C4 1.380(3) . ?
O3 C5 1.414(3) . ?
O4 C28 1.381(3) . ?
O4 C29 1.389(3) . ?
N1 C1 1.305(3) . ?
N1 C18 1.421(2) . ?
N2 C19 1.290(3) . ?
N2 C13 1.428(3) . ?
N3 C31 1.514(3) . ?
N3 C39 1.518(3) . ?
N3 C35 1.520(3) . ?
N3 C43 1.520(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.422(3) . ?
C2 C12 1.423(3) . ?
C3 C4 1.362(3) . ?
C4 C6 1.405(3) . ?
C6 C7 1.372(3) . ?
C7 C12 1.439(3) . ?
C7 C8 1.532(3) . ?
C8 C9 1.536(3) . ?
C8 C11 1.537(3) . ?
C8 C10 1.540(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.383(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.403(3) . ?
C19 C20 1.441(3) . ?
C20 C30 1.415(3) . ?
C20 C21 1.426(3) . ?
C21 C22 1.437(3) . ?
C22 C27 1.383(3) . ?
C22 C23 1.538(3) . ?
C23 C26 1.532(3) . ?
C23 C24 1.539(3) . ?
C23 C25 1.541(3) . ?
C27 C28 1.401(3) . ?
C28 C30 1.364(3) . ?
C31 C32 1.518(3) . ?
C32 C33 1.521(3) . ?
C33 C34 1.516(4) . ?
C35 C36 1.521(3) . ?
C36 C37 1.521(3) . ?
C37 C38 1.515(3) . ?
C39 C40 1.516(3) . ?
C40 C41 1.520(3) . ?
C41 C42 1.517(3) . ?
C43 C44 1.512(3) . ?
C44 C45 1.523(3) . ?
C45 C46 1.514(3) . ?
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
O2 Cr1 O1 C12 173.29(18) . . . . ?
N1 Cr1 O1 C12 -8.39(18) . . . . ?
N2 Cr1 O1 C12 -11.9(7) . . . . ?
Cl1 Cr1 O1 C12 80.90(17) . . . . ?
Cl2 Cr1 O1 C12 -97.53(17) . . . . ?
O1 Cr1 O2 C21 170.63(18) . . . . ?
N1 Cr1 O2 C21 6.3(7) . . . . ?
N2 Cr1 O2 C21 -8.79(18) . . . . ?
Cl1 Cr1 O2 C21 -96.57(18) . . . . ?
Cl2 Cr1 O2 C21 79.09(18) . . . . ?
O1 Cr1 N1 C1 5.51(17) . . . . ?
O2 Cr1 N1 C1 169.9(5) . . . . ?
N2 Cr1 N1 C1 -174.88(17) . . . . ?
Cl1 Cr1 N1 C1 -87.09(16) . . . . ?
Cl2 Cr1 N1 C1 97.09(16) . . . . ?
O1 Cr1 N1 C18 -178.71(13) . . . . ?
O2 Cr1 N1 C18 -14.3(7) . . . . ?
N2 Cr1 N1 C18 0.90(13) . . . . ?
Cl1 Cr1 N1 C18 88.69(13) . . . . ?
Cl2 Cr1 N1 C18 -87.13(13) . . . . ?
O1 Cr1 N2 C19 -173.3(5) . . . . ?
O2 Cr1 N2 C19 1.46(18) . . . . ?
N1 Cr1 N2 C19 -176.90(18) . . . . ?
Cl1 Cr1 N2 C19 93.56(17) . . . . ?
Cl2 Cr1 N2 C19 -87.52(17) . . . . ?
O1 Cr1 N2 C13 5.2(7) . . . . ?
O2 Cr1 N2 C13 179.98(14) . . . . ?
N1 Cr1 N2 C13 1.62(14) . . . . ?
Cl1 Cr1 N2 C13 -87.91(13) . . . . ?
Cl2 Cr1 N2 C13 91.00(13) . . . . ?
C18 N1 C1 C2 -176.72(19) . . . . ?
Cr1 N1 C1 C2 -1.3(3) . . . . ?
N1 C1 C2 C3 177.6(2) . . . . ?
N1 C1 C2 C12 -3.3(3) . . . . ?
C1 C2 C3 C4 179.65(19) . . . . ?
C12 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 O3 -179.5(2) . . . . ?
C2 C3 C4 C6 -1.1(3) . . . . ?
C5 O3 C4 C3 -0.7(3) . . . . ?
C5 O3 C4 C6 -179.3(2) . . . . ?
C3 C4 C6 C7 -0.2(3) . . . . ?
O3 C4 C6 C7 178.4(2) . . . . ?
C4 C6 C7 C12 1.9(3) . . . . ?
C4 C6 C7 C8 -179.0(2) . . . . ?
C6 C7 C8 C9 4.9(3) . . . . ?
C12 C7 C8 C9 -176.07(19) . . . . ?
C6 C7 C8 C11 -115.1(2) . . . . ?
C12 C7 C8 C11 64.0(3) . . . . ?
C6 C7 C8 C10 124.3(2) . . . . ?
C12 C7 C8 C10 -56.6(3) . . . . ?
Cr1 O1 C12 C2 6.6(3) . . . . ?
Cr1 O1 C12 C7 -174.83(14) . . . . ?
C1 C2 C12 O1 0.7(3) . . . . ?
C3 C2 C12 O1 179.74(19) . . . . ?
C1 C2 C12 C7 -177.85(19) . . . . ?
C3 C2 C12 C7 1.2(3) . . . . ?
C6 C7 C12 O1 179.02(19) . . . . ?
C8 C7 C12 O1 -0.1(3) . . . . ?
C6 C7 C12 C2 -2.3(3) . . . . ?
C8 C7 C12 C2 178.57(18) . . . . ?
C19 N2 C13 C14 -3.8(3) . . . . ?
Cr1 N2 C13 C14 177.60(17) . . . . ?
C19 N2 C13 C18 174.61(19) . . . . ?
Cr1 N2 C13 C18 -3.9(2) . . . . ?
C18 C13 C14 C15 -1.7(3) . . . . ?
N2 C13 C14 C15 176.7(2) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C14 C13 C18 C17 3.3(3) . . . . ?
N2 C13 C18 C17 -175.25(18) . . . . ?
C14 C13 C18 N1 -176.65(19) . . . . ?
N2 C13 C18 N1 4.8(3) . . . . ?
C16 C17 C18 C13 -2.7(3) . . . . ?
C16 C17 C18 N1 177.25(19) . . . . ?
C1 N1 C18 C13 172.55(19) . . . . ?
Cr1 N1 C18 C13 -3.4(2) . . . . ?
C1 N1 C18 C17 -7.4(3) . . . . ?
Cr1 N1 C18 C17 176.71(16) . . . . ?
C13 N2 C19 C20 -176.3(2) . . . . ?
Cr1 N2 C19 C20 2.1(3) . . . . ?
N2 C19 C20 C30 175.1(2) . . . . ?
N2 C19 C20 C21 -0.5(4) . . . . ?
Cr1 O2 C21 C20 12.3(3) . . . . ?
Cr1 O2 C21 C22 -167.64(14) . . . . ?
C30 C20 C21 O2 177.7(2) . . . . ?
C19 C20 C21 O2 -6.9(3) . . . . ?
C30 C20 C21 C22 -2.3(3) . . . . ?
C19 C20 C21 C22 173.1(2) . . . . ?
O2 C21 C22 C27 -177.99(19) . . . . ?
C20 C21 C22 C27 2.0(3) . . . . ?
O2 C21 C22 C23 4.7(3) . . . . ?
C20 C21 C22 C23 -175.26(19) . . . . ?
C27 C22 C23 C26 3.1(3) . . . . ?
C21 C22 C23 C26 -179.66(19) . . . . ?
C27 C22 C23 C24 122.2(2) . . . . ?
C21 C22 C23 C24 -60.6(3) . . . . ?
C27 C22 C23 C25 -116.8(2) . . . . ?
C21 C22 C23 C25 60.4(2) . . . . ?
C21 C22 C27 C28 -0.9(3) . . . . ?
C23 C22 C27 C28 176.3(2) . . . . ?
C29 O4 C28 C30 -142.9(3) . . . . ?
C29 O4 C28 C27 38.8(3) . . . . ?
C22 C27 C28 C30 0.0(3) . . . . ?
C22 C27 C28 O4 178.2(2) . . . . ?
O4 C28 C30 C20 -178.61(19) . . . . ?
C27 C28 C30 C20 -0.2(3) . . . . ?
C21 C20 C30 C28 1.5(3) . . . . ?
C19 C20 C30 C28 -174.3(2) . . . . ?
C39 N3 C31 C32 -178.28(19) . . . . ?
C35 N3 C31 C32 61.1(2) . . . . ?
C43 N3 C31 C32 -57.7(3) . . . . ?
N3 C31 C32 C33 -179.5(2) . . . . ?
C31 C32 C33 C34 68.9(3) . . . . ?
C31 N3 C35 C36 57.8(3) . . . . ?
C39 N3 C35 C36 -60.3(3) . . . . ?
C43 N3 C35 C36 179.24(19) . . . . ?
N3 C35 C36 C37 171.98(19) . . . . ?
C35 C36 C37 C38 176.8(2) . . . . ?
C31 N3 C39 C40 -176.54(19) . . . . ?
C35 N3 C39 C40 -56.4(2) . . . . ?
C43 N3 C39 C40 62.2(2) . . . . ?
N3 C39 C40 C41 167.48(19) . . . . ?
C39 C40 C41 C42 -67.9(3) . . . . ?
C31 N3 C43 C44 -52.2(3) . . . . ?
C39 N3 C43 C44 66.3(2) . . . . ?
C35 N3 C43 C44 -172.74(19) . . . . ?
N3 C43 C44 C45 177.13(19) . . . . ?
C43 C44 C45 C46 -175.3(2) . . . . ?
