#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001806.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_7001806
loop_
_publ_author_name
'Zhang, Min'
'Wang, Kefeng'
'Sun, Wen-Hua'
_publ_section_title
;
 Chromium(III) complexes bearing 2-benzazole-1,10-phenanthrolines:
 synthesis, molecular structures and ethylene oligomerization and
 polymerization
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              6354
_journal_page_last               6363
_journal_paper_doi               10.1039/b902361e
_journal_year                    2009
_chemical_formula_sum            'C26 H26 Cl3 Cr N4 O2'
_chemical_formula_weight         584.86
_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                105.958(1)
_cell_angle_beta                 99.366(2)
_cell_angle_gamma                113.308(1)
_cell_formula_units_Z            2
_cell_length_a                   10.734(2)
_cell_length_b                   11.183(2)
_cell_length_c                   13.049(3)
_cell_measurement_reflns_used    4072
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5165
_cell_measurement_theta_min      3.1476
_cell_volume                     1316.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_method       Multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9456
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.8611
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0375
_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)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                3938
_reflns_number_total             4788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902361e.txt
_cod_data_source_block           C6
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7001806
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 0.46943(4) 0.17617(4) 0.71901(3) 0.01917(12) Uani 1 1 d . . .
Cl1 Cl 0.45280(6) 0.24106(7) 0.56532(5) 0.02582(15) Uani 1 1 d . . .
Cl2 Cl 0.47066(6) 0.11788(7) 0.87530(5) 0.02651(16) Uani 1 1 d . . .
Cl3 Cl 0.67173(6) 0.15785(7) 0.70560(5) 0.02903(16) Uani 1 1 d . . .
O1 O 0.48736(16) 0.55389(17) 0.90233(13) 0.0230(4) Uani 1 1 d . . .
N1 N 0.29046(19) 0.1921(2) 0.73163(15) 0.0193(4) Uani 1 1 d . . .
N2 N 0.30885(19) -0.0291(2) 0.61899(16) 0.0222(4) Uani 1 1 d . . .
N3 N 0.54550(19) 0.3886(2) 0.81917(15) 0.0200(4) Uani 1 1 d . . .
C1 C 0.2953(2) 0.3121(3) 0.78993(18) 0.0216(5) Uani 1 1 d . . .
C2 C 0.1714(3) 0.3233(3) 0.7961(2) 0.0258(6) Uani 1 1 d . . .
H2 H 0.1761 0.4098 0.8386 0.031 Uiso 1 1 calc R . .
C3 C 0.0421(3) 0.2049(3) 0.7388(2) 0.0285(6) Uani 1 1 d . . .
H3 H -0.0437 0.2100 0.7414 0.034 Uiso 1 1 calc R . .
C4 C 0.0353(2) 0.0770(3) 0.6765(2) 0.0261(6) Uani 1 1 d . . .
C5 C -0.0914(3) -0.0515(3) 0.6103(2) 0.0305(6) Uani 1 1 d . . .
H5 H -0.1820 -0.0551 0.6068 0.037 Uiso 1 1 calc R . .
C6 C -0.0839(3) -0.1685(3) 0.5523(2) 0.0310(6) Uani 1 1 d . . .
H6 H -0.1699 -0.2526 0.5101 0.037 Uiso 1 1 calc R . .
C7 C 0.0497(2) -0.1694(3) 0.55269(19) 0.0255(6) Uani 1 1 d . . .
C8 C 0.0649(3) -0.2855(3) 0.4928(2) 0.0310(6) Uani 1 1 d . . .
H8 H -0.0166 -0.3734 0.4498 0.037 Uiso 1 1 calc R . .
C9 C 0.1996(3) -0.2699(3) 0.4974(2) 0.0315(6) Uani 1 1 d . . .
H9 H 0.2115 -0.3477 0.4579 0.038 Uiso 1 1 calc R . .
C10 C 0.3188(3) -0.1402(3) 0.5599(2) 0.0279(6) Uani 1 1 d . . .
H10 H 0.4107 -0.1313 0.5601 0.034 Uiso 1 1 calc R . .
C11 C 0.1748(2) -0.0444(3) 0.61515(19) 0.0224(5) Uani 1 1 d . . .
C12 C 0.1662(2) 0.0763(3) 0.67621(18) 0.0215(5) Uani 1 1 d . . .
C13 C 0.4442(2) 0.4195(2) 0.83894(18) 0.0209(5) Uani 1 1 d . . .
C14 C 0.6706(2) 0.5157(2) 0.87033(18) 0.0197(5) Uani 1 1 d . . .
C15 C 0.8095(2) 0.5492(3) 0.86975(19) 0.0242(5) Uani 1 1 d . . .
H15 H 0.8338 0.4791 0.8340 0.029 Uiso 1 1 calc R . .
C16 C 0.9119(3) 0.6893(3) 0.9234(2) 0.0259(6) Uani 1 1 d . A .
C17 C 0.8709(3) 0.7882(3) 0.9776(2) 0.0286(6) Uani 1 1 d . . .
H17 H 0.9425 0.8830 1.0158 0.034 Uiso 1 1 calc R . .
C18 C 0.7329(3) 0.7565(3) 0.9791(2) 0.0276(6) Uani 1 1 d . . .
H18 H 0.7080 0.8254 1.0163 0.033 Uiso 1 1 calc R . .
C19 C 0.6347(2) 0.6174(3) 0.92238(19) 0.0217(5) Uani 1 1 d . . .
C20 C 1.0645(3) 0.7372(3) 0.9164(2) 0.0341(6) Uani 1 1 d D . .
C21 C 1.1697(5) 0.8661(4) 1.0215(4) 0.0540(15) Uani 0.714(5) 1 d PD A 1
H21A H 1.2655 0.9004 1.0135 0.065 Uiso 0.714(5) 1 calc PR A 1
H21B H 1.1703 0.8400 1.0873 0.065 Uiso 0.714(5) 1 calc PR A 1
H21C H 1.1406 0.9401 1.0307 0.065 Uiso 0.714(5) 1 calc PR A 1
C21' C 1.1744(14) 0.8904(6) 0.9754(12) 0.0540(15) Uani 0.286(5) 1 d PD A 2
H21D H 1.2670 0.9018 0.9669 0.065 Uiso 0.286(5) 1 calc PR A 2
H21E H 1.1823 0.9208 1.0552 0.065 Uiso 0.286(5) 1 calc PR A 2
H21F H 1.1450 0.9475 0.9424 0.065 Uiso 0.286(5) 1 calc PR A 2
C22 C 1.1136(9) 0.6266(7) 0.9112(6) 0.074(3) Uani 0.714(5) 1 d PD A 1
H22A H 1.0583 0.5466 0.8400 0.089 Uiso 0.714(5) 1 calc PR A 1
H22B H 1.0991 0.5951 0.9734 0.089 Uiso 0.714(5) 1 calc PR A 1
H22C H 1.2150 0.6666 0.9170 0.089 Uiso 0.714(5) 1 calc PR A 1
C22' C 1.119(3) 0.649(2) 0.9611(18) 0.074(3) Uani 0.286(5) 1 d PD A 2
H22D H 1.0534 0.5493 0.9183 0.089 Uiso 0.286(5) 1 calc PR A 2
H22E H 1.1243 0.6712 1.0402 0.089 Uiso 0.286(5) 1 calc PR A 2
H22F H 1.2138 0.6702 0.9534 0.089 Uiso 0.286(5) 1 calc PR A 2
C23 C 1.0706(5) 0.7891(7) 0.8198(4) 0.0629(16) Uani 0.714(5) 1 d PD A 1
H23A H 1.1679 0.8248 0.8147 0.076 Uiso 0.714(5) 1 calc PR A 1
H23B H 1.0432 0.8644 0.8331 0.076 Uiso 0.714(5) 1 calc PR A 1
H23C H 1.0049 0.7113 0.7495 0.076 Uiso 0.714(5) 1 calc PR A 1
C23' C 1.0530(11) 0.6702(14) 0.7940(4) 0.0629(16) Uani 0.286(5) 1 d PD A 2
H23D H 1.1488 0.6975 0.7866 0.076 Uiso 0.286(5) 1 calc PR A 2
H23E H 1.0022 0.7023 0.7476 0.076 Uiso 0.286(5) 1 calc PR A 2
H23F H 1.0007 0.5677 0.7693 0.076 Uiso 0.286(5) 1 calc PR A 2
O2 O 0.7262(10) 0.4938(17) 0.356(2) 0.075(4) Uani 0.613(5) 1 d PD B 1
N4 N 0.5073(2) 0.3080(2) 0.29229(18) 0.0351(5) Uani 0.613(5) 1 d PD B 1
C24 C 0.6030(5) 0.4374(4) 0.3559(4) 0.0390(14) Uani 0.613(5) 1 d PD B 1
H24 H 0.5737 0.4919 0.4065 0.047 Uiso 0.613(5) 1 calc PR B 1
C25 C 0.3626(5) 0.2476(8) 0.2965(5) 0.091(3) Uani 0.613(5) 1 d PD B 1
H25A H 0.3541 0.3120 0.3599 0.109 Uiso 0.613(5) 1 calc PR B 1
H25B H 0.3383 0.1579 0.3058 0.109 Uiso 0.613(5) 1 calc PR B 1
H25C H 0.2973 0.2321 0.2267 0.109 Uiso 0.613(5) 1 calc PR B 1
C26 C 0.5424(6) 0.2177(5) 0.2111(4) 0.061(2) Uani 0.613(5) 1 d PD B 1
H26A H 0.4917 0.2016 0.1351 0.073 Uiso 0.613(5) 1 calc PR B 1
H26B H 0.5136 0.1276 0.2206 0.073 Uiso 0.613(5) 1 calc PR B 1
H26C H 0.6454 0.2632 0.2230 0.073 Uiso 0.613(5) 1 calc PR B 1
O2' O 0.7315(13) 0.481(2) 0.338(3) 0.071(8) Uani 0.387(5) 1 d PD B 2
N4' N 0.5073(2) 0.3080(2) 0.29229(18) 0.0351(5) Uani 0.387(5) 1 d PD B 2
C24' C 0.6410(6) 0.3583(8) 0.2934(7) 0.061(3) Uani 0.387(5) 1 d PD B 2
H24' H 0.6698 0.2928 0.2562 0.074 Uiso 0.387(5) 1 calc PR B 2
C25' C 0.4129(7) 0.1584(5) 0.2493(6) 0.045(2) Uani 0.387(5) 1 d PD B 2
H25D H 0.4540 0.1083 0.2036 0.054 Uiso 0.387(5) 1 calc PR B 2
H25E H 0.3199 0.1382 0.2032 0.054 Uiso 0.387(5) 1 calc PR B 2
H25F H 0.4009 0.1274 0.3119 0.054 Uiso 0.387(5) 1 calc PR B 2
C26' C 0.4548(10) 0.3971(9) 0.3551(7) 0.069(4) Uani 0.387(5) 1 d PD B 2
H26D H 0.5251 0.4959 0.3793 0.082 Uiso 0.387(5) 1 calc PR B 2
H26E H 0.4395 0.3746 0.4210 0.082 Uiso 0.387(5) 1 calc PR B 2
H26F H 0.3646 0.3807 0.3074 0.082 Uiso 0.387(5) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cr1 N3 75.99(7) . . ?
N1 Cr1 N2 78.23(8) . . ?
N3 Cr1 N2 154.15(7) . . ?
N1 Cr1 Cl3 179.68(6) . . ?
N3 Cr1 Cl3 104.03(5) . . ?
N2 Cr1 Cl3 101.76(6) . . ?
N1 Cr1 Cl2 86.74(5) . . ?
N3 Cr1 Cl2 90.54(6) . . ?
N2 Cr1 Cl2 89.91(6) . . ?
Cl3 Cr1 Cl2 92.94(2) . . ?
N1 Cr1 Cl1 88.19(5) . . ?
N3 Cr1 Cl1 87.13(6) . . ?
N2 Cr1 Cl1 90.17(6) . . ?
Cl3 Cr1 Cl1 92.13(2) . . ?
Cl2 Cr1 Cl1 174.80(3) . . ?
C13 O1 C19 103.74(17) . . ?
C1 N1 C12 121.11(19) . . ?
C1 N1 Cr1 121.92(15) . . ?
C12 N1 Cr1 116.95(15) . . ?
C10 N2 C11 117.4(2) . . ?
C10 N2 Cr1 130.13(16) . . ?
C11 N2 Cr1 112.44(16) . . ?
C13 N3 C14 105.03(19) . . ?
C13 N3 Cr1 113.23(15) . . ?
C14 N3 Cr1 141.66(15) . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 C13 108.66(19) . . ?
C2 C1 C13 129.6(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C12 116.7(2) . . ?
C3 C4 C5 126.5(2) . . ?
C12 C4 C5 116.8(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 122.3(2) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C11 C7 C8 117.0(2) . . ?
C11 C7 C6 117.8(2) . . ?
C8 C7 C6 125.1(2) . . ?
C9 C8 C7 118.9(2) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 122.5(2) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N2 C11 C7 123.8(2) . . ?
N2 C11 C12 116.5(2) . . ?
C7 C11 C12 119.6(2) . . ?
N1 C12 C4 121.5(2) . . ?
N1 C12 C11 115.8(2) . . ?
C4 C12 C11 122.6(2) . . ?
N3 C13 O1 115.5(2) . . ?
N3 C13 C1 120.2(2) . . ?
O1 C13 C1 124.3(2) . . ?
C19 C14 C15 121.4(2) . . ?
C19 C14 N3 107.59(19) . . ?
C15 C14 N3 130.9(2) . . ?
C14 C15 C16 117.7(2) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C17 118.8(2) . . ?
C15 C16 C20 120.8(2) . . ?
C17 C16 C20 120.3(2) . . ?
C18 C17 C16 124.2(2) . . ?
C18 C17 H17 117.9 . . ?
C16 C17 H17 117.9 . . ?
C19 C18 C17 114.9(2) . . ?
C19 C18 H18 122.6 . . ?
C17 C18 H18 122.6 . . ?
C18 C19 C14 123.0(2) . . ?
C18 C19 O1 128.9(2) . . ?
C14 C19 O1 108.1(2) . . ?
C22 C20 C21' 118.3(8) . . ?
C22 C20 C22' 23.3(9) . . ?
C21' C20 C22' 108.6(12) . . ?
C22 C20 C23 115.5(4) . . ?
C21' C20 C23 77.8(6) . . ?
C22' C20 C23 137.0(8) . . ?
C22 C20 C23' 73.8(5) . . ?
C21' C20 C23' 115.4(8) . . ?
C22' C20 C23' 97.1(9) . . ?
C23 C20 C23' 46.5(5) . . ?
C22 C20 C21 106.0(4) . . ?
C21' C20 C21 27.5(6) . . ?
C22' C20 C21 88.8(10) . . ?
C23 C20 C21 105.3(3) . . ?
C23' C20 C21 138.9(5) . . ?
C22 C20 C16 112.8(4) . . ?
C21' C20 C16 119.9(7) . . ?
C22' C20 C16 105.7(10) . . ?
C23 C20 C16 106.9(2) . . ?
C23' C20 C16 107.2(4) . . ?
C21 C20 C16 110.1(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21' H21D 109.5 . . ?
C20 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C20 C22' H22D 109.5 . . ?
C20 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
C20 C23' H23D 109.5 . . ?
C20 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C20 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C24 N4 C25 122.8(3) . . ?
C24 N4 C26 120.8(4) . . ?
C25 N4 C26 116.3(4) . . ?
O2 C24 N4 125.6(13) . . ?
O2 C24 H24 117.2 . . ?
N4 C24 H24 117.2 . . ?
O2' C24' H24' 116.8 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 N1 2.0263(18) . ?
Cr1 N3 2.105(2) . ?
Cr1 N2 2.106(2) . ?
Cr1 Cl3 2.2899(8) . ?
Cr1 Cl2 2.3051(8) . ?
Cr1 Cl1 2.3166(8) . ?
O1 C13 1.341(3) . ?
O1 C19 1.395(3) . ?
N1 C1 1.324(3) . ?
N1 C12 1.335(3) . ?
N2 C10 1.325(3) . ?
N2 C11 1.371(3) . ?
N3 C13 1.307(3) . ?
N3 C14 1.394(3) . ?
C1 C2 1.397(3) . ?
C1 C13 1.460(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C12 1.409(3) . ?
C4 C5 1.432(3) . ?
C5 C6 1.360(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(3) . ?
C6 H6 0.9500 . ?
C7 C11 1.397(3) . ?
C7 C8 1.406(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.413(3) . ?
C14 C19 1.383(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(3) . ?
C16 C20 1.535(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C20 C22 1.514(3) . ?
C20 C21' 1.516(3) . ?
C20 C22' 1.519(3) . ?
C20 C23 1.527(3) . ?
C20 C23' 1.528(3) . ?
C20 C21 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
O2 C24 1.220(14) . ?
N4 C24 1.313(4) . ?
N4 C25 1.445(4) . ?
N4 C26 1.458(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O2' C24' 1.218(14) . ?
C24' H24' 0.9500 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cr1 N1 C1 -0.42(17) . . . . ?
N2 Cr1 N1 C1 -178.46(18) . . . . ?
Cl3 Cr1 N1 C1 92(13) . . . . ?
Cl2 Cr1 N1 C1 90.95(17) . . . . ?
Cl1 Cr1 N1 C1 -87.91(17) . . . . ?
N3 Cr1 N1 C12 178.10(17) . . . . ?
N2 Cr1 N1 C12 0.06(16) . . . . ?
Cl3 Cr1 N1 C12 -89(13) . . . . ?
Cl2 Cr1 N1 C12 -90.53(16) . . . . ?
Cl1 Cr1 N1 C12 90.61(16) . . . . ?
N1 Cr1 N2 C10 178.3(2) . . . . ?
N3 Cr1 N2 C10 173.90(19) . . . . ?
Cl3 Cr1 N2 C10 -2.1(2) . . . . ?
Cl2 Cr1 N2 C10 -95.0(2) . . . . ?
Cl1 Cr1 N2 C10 90.2(2) . . . . ?
N1 Cr1 N2 C11 -0.28(15) . . . . ?
N3 Cr1 N2 C11 -4.7(3) . . . . ?
Cl3 Cr1 N2 C11 179.39(14) . . . . ?
Cl2 Cr1 N2 C11 86.41(15) . . . . ?
Cl1 Cr1 N2 C11 -88.40(15) . . . . ?
N1 Cr1 N3 C13 1.25(15) . . . . ?
N2 Cr1 N3 C13 5.7(3) . . . . ?
Cl3 Cr1 N3 C13 -178.42(14) . . . . ?
Cl2 Cr1 N3 C13 -85.26(15) . . . . ?
Cl1 Cr1 N3 C13 90.10(15) . . . . ?
N1 Cr1 N3 C14 -174.6(3) . . . . ?
N2 Cr1 N3 C14 -170.2(2) . . . . ?
Cl3 Cr1 N3 C14 5.7(2) . . . . ?
Cl2 Cr1 N3 C14 98.9(2) . . . . ?
Cl1 Cr1 N3 C14 -85.8(2) . . . . ?
C12 N1 C1 C2 0.0(3) . . . . ?
Cr1 N1 C1 C2 178.42(16) . . . . ?
C12 N1 C1 C13 -178.86(19) . . . . ?
Cr1 N1 C1 C13 -0.4(3) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
C13 C1 C2 C3 178.2(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C12 0.2(4) . . . . ?
C2 C3 C4 C5 -177.6(2) . . . . ?
C3 C4 C5 C6 179.1(2) . . . . ?
C12 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 C11 -0.1(4) . . . . ?
C5 C6 C7 C8 -178.5(2) . . . . ?
C11 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 177.5(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C11 N2 C10 C9 -1.4(4) . . . . ?
Cr1 N2 C10 C9 -179.86(18) . . . . ?
C8 C9 C10 N2 1.8(4) . . . . ?
C10 N2 C11 C7 -0.2(3) . . . . ?
Cr1 N2 C11 C7 178.52(18) . . . . ?
C10 N2 C11 C12 -178.3(2) . . . . ?
Cr1 N2 C11 C12 0.5(3) . . . . ?
C8 C7 C11 N2 1.4(4) . . . . ?
C6 C7 C11 N2 -177.2(2) . . . . ?
C8 C7 C11 C12 179.4(2) . . . . ?
C6 C7 C11 C12 0.8(3) . . . . ?
C1 N1 C12 C4 0.5(3) . . . . ?
Cr1 N1 C12 C4 -177.98(17) . . . . ?
C1 N1 C12 C11 178.7(2) . . . . ?
Cr1 N1 C12 C11 0.2(3) . . . . ?
C3 C4 C12 N1 -0.6(3) . . . . ?
C5 C4 C12 N1 177.4(2) . . . . ?
C3 C4 C12 C11 -178.6(2) . . . . ?
C5 C4 C12 C11 -0.7(3) . . . . ?
N2 C11 C12 N1 -0.4(3) . . . . ?
C7 C11 C12 N1 -178.6(2) . . . . ?
N2 C11 C12 C4 177.7(2) . . . . ?
C7 C11 C12 C4 -0.4(4) . . . . ?
C14 N3 C13 O1 -2.5(3) . . . . ?
Cr1 N3 C13 O1 -179.89(14) . . . . ?
C14 N3 C13 C1 175.4(2) . . . . ?
Cr1 N3 C13 C1 -2.0(3) . . . . ?
C19 O1 C13 N3 2.1(3) . . . . ?
C19 O1 C13 C1 -175.7(2) . . . . ?
N1 C1 C13 N3 1.6(3) . . . . ?
C2 C1 C13 N3 -177.1(2) . . . . ?
N1 C1 C13 O1 179.3(2) . . . . ?
C2 C1 C13 O1 0.6(4) . . . . ?
C13 N3 C14 C19 1.9(2) . . . . ?
Cr1 N3 C14 C19 177.96(18) . . . . ?
C13 N3 C14 C15 -174.4(2) . . . . ?
Cr1 N3 C14 C15 1.7(4) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
N3 C14 C15 C16 175.8(2) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C20 -173.8(2) . . . . ?
C15 C16 C17 C18 -1.8(4) . . . . ?
C20 C16 C17 C18 173.8(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C14 1.7(4) . . . . ?
C17 C18 C19 O1 -175.5(2) . . . . ?
C15 C14 C19 C18 -1.8(4) . . . . ?
N3 C14 C19 C18 -178.5(2) . . . . ?
C15 C14 C19 O1 175.98(19) . . . . ?
N3 C14 C19 O1 -0.7(2) . . . . ?
C13 O1 C19 C18 176.9(2) . . . . ?
C13 O1 C19 C14 -0.7(2) . . . . ?
C15 C16 C20 C22 -33.4(4) . . . . ?
C17 C16 C20 C22 151.1(4) . . . . ?
C15 C16 C20 C21' 179.9(7) . . . . ?
C17 C16 C20 C21' 4.4(8) . . . . ?
C15 C16 C20 C22' -57.0(9) . . . . ?
C17 C16 C20 C22' 127.5(10) . . . . ?
C15 C16 C20 C23 94.6(4) . . . . ?
C17 C16 C20 C23 -81.0(4) . . . . ?
C15 C16 C20 C23' 45.8(6) . . . . ?
C17 C16 C20 C23' -129.7(6) . . . . ?
C15 C16 C20 C21 -151.6(3) . . . . ?
C17 C16 C20 C21 32.9(4) . . . . ?
C25 N4 C24 O2 -179.8(12) . . . . ?
C26 N4 C24 O2 -0.9(13) . . . . ?
