#------------------------------------------------------------------------------
#$Date: 2021-10-29 01:26:01 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565046.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_1565046
loop_
_publ_author_name
'Kurogi, Takashi'
'Irifune, Keiichi'
'Takai, Kazuhiko'
_publ_section_title
;
 Chromium carbides and cyclopropenylidenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04910K
_journal_year                    2021
_chemical_formula_moiety         'C26 H25 Br4 Cr2 N5, C4 H8 O'
_chemical_formula_sum            'C30 H33 Br4 Cr2 N5 O'
_chemical_formula_weight         903.25
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-30 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.307(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.184(3)
_cell_length_b                   22.258(6)
_cell_length_c                   17.025(5)
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3386.8(17)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.1590
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18741
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.456
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    5.392
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7465
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3991
_reflns_number_total             7465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04910k2.cif
_cod_data_source_block           Cr2Br4Cpy5
_cod_database_code               1565046
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.672
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.8076(2) 0.36081(8) 0.48061(12) 0.0292(4) Uani 1 1 d . . . . .
Cr2 Cr 0.7814(2) 0.20086(7) 0.42840(11) 0.0242(4) Uani 1 1 d . . . . .
Br1 Br 0.96621(16) 0.37378(6) 0.61803(8) 0.0410(4) Uani 1 1 d . . . . .
Br2 Br 0.66405(15) 0.41236(5) 0.35874(8) 0.0379(3) Uani 1 1 d . . . . .
Br3 Br 0.66928(13) 0.16886(5) 0.54284(7) 0.0290(3) Uani 1 1 d . . . . .
Br4 Br 0.89910(13) 0.22290(5) 0.31332(7) 0.0301(3) Uani 1 1 d . . . . .
C1 C 0.7949(13) 0.2887(4) 0.4623(7) 0.025(2) Uani 1 1 d . . . . .
N1 N 0.6252(11) 0.3698(4) 0.5335(6) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.9993(11) 0.3781(4) 0.4379(7) 0.033(2) Uani 1 1 d D U . . .
N3 N 0.5648(11) 0.2142(4) 0.3532(6) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.7699(10) 0.1056(4) 0.3911(5) 0.0244(19) Uani 1 1 d D . . . .
N5 N 0.9952(11) 0.1858(4) 0.5028(6) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.5779(16) 0.4250(6) 0.5492(9) 0.046(4) Uani 1 1 d . . . . .
H2 H 0.621682 0.458576 0.529036 0.055 Uiso 1 1 calc R . . . .
C3 C 0.4735(19) 0.4359(7) 0.5912(10) 0.059(5) Uani 1 1 d . . . . .
H3 H 0.443676 0.475963 0.598750 0.070 Uiso 1 1 calc R . . . .
C4 C 0.4122(19) 0.3900(8) 0.6221(10) 0.056(4) Uani 1 1 d . . . . .
H4 H 0.338167 0.396604 0.652056 0.067 Uiso 1 1 calc R . . . .
C5 C 0.4581(17) 0.3339(7) 0.6099(10) 0.048(4) Uani 1 1 d . . . . .
H5 H 0.415576 0.300501 0.631161 0.058 Uiso 1 1 calc R . . . .
C6 C 0.5656(15) 0.3246(6) 0.5669(9) 0.042(3) Uani 1 1 d . . . . .
H6 H 0.598458 0.284791 0.560862 0.050 Uiso 1 1 calc R . . . .
C7A C 1.108(2) 0.3370(8) 0.4386(12) 0.041(4) Uani 0.82(6) 1 d D U P A 1
H7A H 1.096267 0.297751 0.458051 0.049 Uiso 0.82(6) 1 calc R . P A 1
C8A C 1.235(2) 0.3502(14) 0.4122(14) 0.047(4) Uani 0.82(6) 1 d D U P A 1
H8A H 1.304031 0.318981 0.409386 0.056 Uiso 0.82(6) 1 calc R . P A 1
C9A C 1.263(2) 0.4059(16) 0.3905(14) 0.052(4) Uani 0.82(6) 1 d D U P A 1
H9A H 1.351856 0.415175 0.373323 0.063 Uiso 0.82(6) 1 calc R . P A 1
C10A C 1.156(3) 0.4498(11) 0.3941(15) 0.052(4) Uani 0.82(6) 1 d D U P A 1
H10A H 1.172985 0.490043 0.379635 0.063 Uiso 0.82(6) 1 calc R . P A 1
C11A C 1.026(3) 0.4357(7) 0.4184(16) 0.050(4) Uani 0.82(6) 1 d D U P A 1
H11A H 0.955466 0.466276 0.421436 0.060 Uiso 0.82(6) 1 calc R . P A 1
C7B C 1.084(7) 0.3291(17) 0.433(4) 0.034(5) Uani 0.18(6) 1 d D U P A 2
H7B H 1.044896 0.291030 0.443302 0.040 Uiso 0.18(6) 1 calc R . P A 2
C8B C 1.223(7) 0.331(4) 0.415(5) 0.034(6) Uani 0.18(6) 1 d D U P A 2
H8B H 1.277486 0.294447 0.414391 0.041 Uiso 0.18(6) 1 calc R . P A 2
C9B C 1.279(6) 0.383(4) 0.399(5) 0.035(6) Uani 0.18(6) 1 d D U P A 2
H9B H 1.370488 0.384924 0.382003 0.042 Uiso 0.18(6) 1 calc R . P A 2
C10B C 1.199(9) 0.435(3) 0.407(6) 0.035(6) Uani 0.18(6) 1 d D U P A 2
H10B H 1.241935 0.473210 0.402112 0.042 Uiso 0.18(6) 1 calc R . P A 2
C11B C 1.057(8) 0.4317(14) 0.423(5) 0.034(5) Uani 0.18(6) 1 d D U P A 2
H11B H 1.000391 0.467383 0.424120 0.041 Uiso 0.18(6) 1 calc R . P A 2
C12 C 0.5404(13) 0.2638(6) 0.3076(7) 0.032(3) Uani 1 1 d . . . . .
H12 H 0.622271 0.289987 0.307924 0.038 Uiso 1 1 calc R . . . .
C13 C 0.3999(14) 0.2790(6) 0.2595(8) 0.037(3) Uani 1 1 d . . . . .
H13 H 0.384912 0.315082 0.229026 0.045 Uiso 1 1 calc R . . . .
C14 C 0.2831(16) 0.2387(6) 0.2583(8) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.186324 0.246244 0.225381 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3093(14) 0.1893(6) 0.3044(8) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.229739 0.161977 0.304095 0.048 Uiso 1 1 calc R . . . .
C16 C 0.4499(14) 0.1772(5) 0.3525(7) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.464657 0.142132 0.385246 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7209(15) 0.0909(5) 0.3110(8) 0.035(3) Uani 1 1 d . . . . .
H17 H 0.690546 0.122338 0.273031 0.041 Uiso 1 1 calc R . . . .
C18 C 0.7138(17) 0.0328(6) 0.2833(9) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.678173 0.024158 0.227517 0.054 Uiso 1 1 calc R . . . .
C19 C 0.7602(16) -0.0133(6) 0.3389(9) 0.046(4) Uani 1 1 d . . . . .
H19 H 0.759485 -0.053795 0.321331 0.056 Uiso 1 1 calc R . . . .
C20 C 0.8079(15) 0.0010(6) 0.4210(9) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.835809 -0.029792 0.460208 0.050 Uiso 1 1 calc R . . . .
C21 C 0.8135(14) 0.0619(5) 0.4441(7) 0.032(3) Uani 1 1 d D . . . .
H21 H 0.849697 0.071916 0.499447 0.039 Uiso 1 1 calc R . . . .
C22 C 1.1044(13) 0.1559(5) 0.4782(7) 0.028(2) Uani 1 1 d . . . . .
H22 H 1.081925 0.137763 0.426279 0.034 Uiso 1 1 calc R . . . .
C23 C 1.2456(15) 0.1506(5) 0.5249(8) 0.034(3) Uani 1 1 d . . . . .
H23 H 1.318651 0.128713 0.505345 0.041 Uiso 1 1 calc R . . . .
C24 C 1.2830(15) 0.1763(6) 0.5988(8) 0.039(3) Uani 1 1 d . . . . .
H24 H 1.381454 0.172519 0.631463 0.047 Uiso 1 1 calc R . . . .
C25 C 1.1749(14) 0.2079(6) 0.6256(8) 0.037(3) Uani 1 1 d . . . . .
H25 H 1.197487 0.226739 0.677073 0.044 Uiso 1 1 calc R . . . .
C26 C 1.0337(14) 0.2117(5) 0.5763(7) 0.032(3) Uani 1 1 d . . . . .
H26 H 0.959568 0.233687 0.594986 0.038 Uiso 1 1 calc R . . . .
O1A O 0.270(2) 0.0507(9) 0.3884(13) 0.058(5) Uani 0.75(3) 1 d D U P B 1
C27A C 0.144(3) 0.0301(12) 0.3307(17) 0.064(5) Uani 0.75(3) 1 d D U P B 1
H27A H 0.121778 0.058114 0.284316 0.077 Uiso 0.75(3) 1 calc R . P B 1
H27B H 0.056064 0.028416 0.354796 0.077 Uiso 0.75(3) 1 calc R . P B 1
C28A C 0.176(2) -0.0301(9) 0.3030(16) 0.063(5) Uani 0.75(3) 1 d D U P B 1
H28A H 0.129296 -0.035929 0.245018 0.076 Uiso 0.75(3) 1 calc R . P B 1
H28B H 0.140922 -0.062053 0.334756 0.076 Uiso 0.75(3) 1 calc R . P B 1
C29A C 0.347(2) -0.0289(11) 0.3186(18) 0.060(5) Uani 0.75(3) 1 d D U P B 1
H29A H 0.380119 -0.010728 0.272672 0.072 Uiso 0.75(3) 1 calc R . P B 1
H29B H 0.389139 -0.069921 0.328217 0.072 Uiso 0.75(3) 1 calc R . P B 1
C30A C 0.393(2) 0.0101(13) 0.3948(18) 0.059(5) Uani 0.75(3) 1 d D U P B 1
H30A H 0.406497 -0.014680 0.444258 0.071 Uiso 0.75(3) 1 calc R . P B 1
H30B H 0.486733 0.032122 0.395479 0.071 Uiso 0.75(3) 1 calc R . P B 1
O1B O 0.235(6) 0.041(2) 0.389(3) 0.047(10) Uani 0.25(3) 1 d D U P B 2
C27B C 0.136(7) 0.039(3) 0.313(3) 0.050(10) Uani 0.25(3) 1 d D U P B 2
H27C H 0.110753 0.080661 0.293008 0.060 Uiso 0.25(3) 1 calc R . P B 2
H27D H 0.042924 0.018385 0.316129 0.060 Uiso 0.25(3) 1 calc R . P B 2
C28B C 0.209(6) 0.007(2) 0.257(3) 0.049(10) Uani 0.25(3) 1 d D U P B 2
H28C H 0.266783 0.034930 0.229836 0.059 Uiso 0.25(3) 1 calc R . P B 2
H28D H 0.135223 -0.014849 0.214954 0.059 Uiso 0.25(3) 1 calc R . P B 2
C29B C 0.312(7) -0.036(2) 0.314(4) 0.047(11) Uani 0.25(3) 1 d D U P B 2
H29C H 0.398110 -0.048426 0.292630 0.056 Uiso 0.25(3) 1 calc R . P B 2
H29D H 0.256805 -0.071962 0.325446 0.056 Uiso 0.25(3) 1 calc R . P B 2
C30B C 0.362(6) 0.003(3) 0.391(3) 0.045(11) Uani 0.25(3) 1 d D U P B 2
H30C H 0.384703 -0.022262 0.440112 0.054 Uiso 0.25(3) 1 calc R . P B 2
H30D H 0.452140 0.026927 0.388584 0.054 Uiso 0.25(3) 1 calc R . P 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Br2 Cr1 Br1 145.61(9) . . ?
C1 Cr1 Br1 107.2(4) . . ?
C1 Cr1 Br2 107.1(4) . . ?
C1 Cr1 N1 98.5(4) . . ?
C1 Cr1 N2 98.2(4) . . ?
N1 Cr1 Br1 86.4(3) . . ?
N1 Cr1 Br2 89.5(3) . . ?
N1 Cr1 N2 163.2(4) . . ?
N2 Cr1 Br1 87.0(3) . . ?
N2 Cr1 Br2 87.2(3) . . ?
Br4 Cr2 Br3 174.78(8) . . ?
C1 Cr2 Br3 93.6(3) . . ?
C1 Cr2 Br4 91.4(3) . . ?
C1 Cr2 N3 91.4(4) . . ?
C1 Cr2 N4 179.2(4) . . ?
C1 Cr2 N5 89.7(4) . . ?
N3 Cr2 Br3 90.7(2) . . ?
N3 Cr2 Br4 90.8(2) . . ?
N3 Cr2 N4 89.1(3) . . ?
N4 Cr2 Br3 87.1(2) . . ?
N4 Cr2 Br4 87.9(2) . . ?
N5 Cr2 Br3 88.9(2) . . ?
N5 Cr2 Br4 89.5(2) . . ?
N5 Cr2 N3 178.9(3) . . ?
N5 Cr2 N4 89.8(3) . . ?
Cr1 C1 Cr2 174.4(6) . . ?
C2 N1 Cr1 120.0(8) . . ?
C6 N1 Cr1 124.2(8) . . ?
C6 N1 C2 114.7(10) . . ?
C7A N2 Cr1 123.6(10) . . ?
C7A N2 C11A 117.7(12) . . ?
C11A N2 Cr1 118.2(11) . . ?
C7B N2 Cr1 114(2) . . ?
C7B N2 C11B 117(3) . . ?
C11B N2 Cr1 129(3) . . ?
C12 N3 Cr2 118.2(8) . . ?
C16 N3 Cr2 123.2(8) . . ?
C16 N3 C12 118.5(11) . . ?
C17 N4 Cr2 119.8(7) . . ?
C21 N4 Cr2 121.4(7) . . ?
C21 N4 C17 118.7(9) . . ?
C22 N5 Cr2 123.3(8) . . ?
C22 N5 C26 116.4(11) . . ?
C26 N5 Cr2 119.9(7) . . ?
C3 C2 N1 124.9(12) . . ?
C4 C3 C2 119.3(14) . . ?
C3 C4 C5 118.2(13) . . ?
C4 C5 C6 120.7(13) . . ?
N1 C6 C5 122.0(12) . . ?
N2 C7A C8A 122.3(15) . . ?
C9A C8A C7A 121.4(17) . . ?
C8A C9A C10A 117.0(15) . . ?
C11A C10A C9A 121.0(15) . . ?
N2 C11A C10A 120.2(15) . . ?
N2 C7B C8B 125(3) . . ?
C9B C8B C7B 119(3) . . ?
C8B C9B C10B 118(3) . . ?
C11B C10B C9B 121(3) . . ?
N2 C11B C10B 120(3) . . ?
N3 C12 C13 123.1(11) . . ?
C14 C13 C12 117.2(12) . . ?
C15 C14 C13 119.0(13) . . ?
C14 C15 C16 121.5(12) . . ?
N3 C16 C15 120.7(11) . . ?
C18 C17 N4 123.0(12) . . ?
C17 C18 C19 118.5(13) . . ?
C18 C19 C20 119.2(11) . . ?
C19 C20 C21 118.7(12) . . ?
N4 C21 C20 121.9(11) . . ?
N5 C22 C23 122.5(11) . . ?
C24 C23 C22 120.8(11) . . ?
C23 C24 C25 118.4(13) . . ?
C26 C25 C24 118.6(12) . . ?
N5 C26 C25 123.2(11) . . ?
C27A O1A C30A 110.7(13) . . ?
O1A C27A C28A 109.3(17) . . ?
C27A C28A C29A 101.4(17) . . ?
C28A C29A C30A 103.2(15) . . ?
O1A C30A C29A 103.5(15) . . ?
C27B O1B C30B 111(2) . . ?
O1B C27B C28B 109(2) . . ?
C27B C28B C29B 101(3) . . ?
C28B C29B C30B 102(2) . . ?
O1B C30B C29B 103(2) . . ?
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 Br1 2.472(3) . ?
Cr1 Br2 2.470(2) . ?
Cr1 C1 1.634(10) . ?
Cr1 N1 2.085(9) . ?
Cr1 N2 2.089(9) . ?
Cr2 Br3 2.5073(19) . ?
Cr2 Br4 2.4946(19) . ?
Cr2 C1 2.035(10) . ?
Cr2 N3 2.124(11) . ?
Cr2 N4 2.209(8) . ?
Cr2 N5 2.105(10) . ?
N1 C2 1.349(15) . ?
N1 C6 1.334(15) . ?
N2 C7A 1.351(14) . ?
N2 C11A 1.361(14) . ?
N2 C7B 1.35(2) . ?
N2 C11B 1.35(2) . ?
N3 C12 1.339(15) . ?
N3 C16 1.337(14) . ?
N4 C17 1.373(16) . ?
N4 C21 1.325(12) . ?
N5 C22 1.348(14) . ?
N5 C26 1.349(15) . ?
C2 C3 1.344(18) . ?
C3 C4 1.33(2) . ?
C4 C5 1.35(2) . ?
C5 C6 1.372(17) . ?
C7A C8A 1.373(19) . ?
C8A C9A 1.34(2) . ?
C9A C10A 1.40(3) . ?
C10A C11A 1.39(2) . ?
C7B C8B 1.38(3) . ?
C8B C9B 1.33(3) . ?
C9B C10B 1.40(3) . ?
C10B C11B 1.39(3) . ?
C12 C13 1.401(17) . ?
C13 C14 1.394(18) . ?
C14 C15 1.340(19) . ?
C15 C16 1.387(17) . ?
C17 C18 1.373(16) . ?
C18 C19 1.39(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.410(16) . ?
C22 C23 1.361(18) . ?
C23 C24 1.352(18) . ?
C24 C25 1.378(17) . ?
C25 C26 1.376(17) . ?
O1A C27A 1.41(2) . ?
O1A C30A 1.432(19) . ?
C27A C28A 1.47(3) . ?
C28A C29A 1.53(3) . ?
C29A C30A 1.54(2) . ?
O1B C27B 1.40(3) . ?
O1B C30B 1.43(2) . ?
C27B C28B 1.47(3) . ?
C28B C29B 1.53(3) . ?
C29B C30B 1.54(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
Cr1 N1 C2 C3 -172.0(14) . . . . ?
Cr1 N1 C6 C5 171.6(12) . . . . ?
Cr1 N2 C7A C8A -178.1(13) . . . . ?
Cr1 N2 C11A C10A 176.4(17) . . . . ?
Cr1 N2 C7B C8B -173(2) . . . . ?
Cr1 N2 C11B C10B 170(4) . . . . ?
Cr2 N3 C12 C13 -176.1(9) . . . . ?
Cr2 N3 C16 C15 177.5(9) . . . . ?
Cr2 N4 C17 C18 178.6(10) . . . . ?
Cr2 N4 C21 C20 -179.5(9) . . . . ?
Cr2 N5 C22 C23 174.7(8) . . . . ?
Cr2 N5 C26 C25 -174.6(9) . . . . ?
N1 C2 C3 C4 2(3) . . . . ?
N2 C7A C8A C9A 6(3) . . . . ?
N2 C7B C8B C9B -2(3) . . . . ?
N3 C12 C13 C14 -2.0(17) . . . . ?
N4 C17 C18 C19 -1(2) . . . . ?
N5 C22 C23 C24 -0.8(17) . . . . ?
C2 N1 C6 C5 4(2) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 N1 -2(3) . . . . ?
C6 N1 C2 C3 -3(2) . . . . ?
C7A N2 C11A C10A 5(3) . . . . ?
C7A C8A C9A C10A -1(3) . . . . ?
C8A C9A C10A C11A -1(3) . . . . ?
C9A C10A C11A N2 -1(4) . . . . ?
C11A N2 C7A C8A -7(3) . . . . ?
C7B N2 C11B C10B -2(6) . . . . ?
C7B C8B C9B C10B 5(6) . . . . ?
C8B C9B C10B C11B -7(8) . . . . ?
C9B C10B C11B N2 6(8) . . . . ?
C11B N2 C7B C8B 0(3) . . . . ?
C12 N3 C16 C15 1.2(16) . . . . ?
C12 C13 C14 C15 2.0(18) . . . . ?
C13 C14 C15 C16 -0.5(19) . . . . ?
C14 C15 C16 N3 -1.1(19) . . . . ?
C16 N3 C12 C13 0.4(16) . . . . ?
C17 N4 C21 C20 -1.5(17) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C18 C19 C20 C21 -3(2) . . . . ?
C19 C20 C21 N4 2.6(19) . . . . ?
C21 N4 C17 C18 0.6(18) . . . . ?
C22 N5 C26 C25 -1.0(16) . . . . ?
C22 C23 C24 C25 -0.2(18) . . . . ?
C23 C24 C25 C26 0.4(18) . . . . ?
C24 C25 C26 N5 0.2(18) . . . . ?
C26 N5 C22 C23 1.3(15) . . . . ?
O1A C27A C28A C29A -26(3) . . . . ?
C27A O1A C30A C29A 15(3) . . . . ?
C27A C28A C29A C30A 34(3) . . . . ?
C28A C29A C30A O1A -30(3) . . . . ?
C30A O1A C27A C28A 7(3) . . . . ?
O1B C27B C28B C29B 29(7) . . . . ?
C27B O1B C30B C29B -15(7) . . . . ?
C27B C28B C29B C30B -37(5) . . . . ?
C28B C29B C30B O1B 32(6) . . . . ?
C30B O1B C27B C28B -10(8) . . . . ?
