#------------------------------------------------------------------------------
#$Date: 2022-11-02 01:49:44 +0200 (Wed, 02 Nov 2022) $
#$Revision: 278907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/16/7711666.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_7711666
loop_
_publ_author_name
'Cornia, Andrea'
'Nicolini, Alessio'
'McMonagle, Charles J.'
'Probert, Michael'
_publ_section_title
;
 The structure of a pentachromium(II) extended metal atom chain at 3 K:
 Cotton’s conjecture proven
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03103E
_journal_year                    2022
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Cr5(C15H11N5)4(NCS)2]'
_chemical_formula_moiety         'C62 H44 Cr5 N22 S2'
_chemical_formula_sum            'C62 H44 Cr5 N22 S2'
_chemical_formula_weight         1421.31
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-17
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-21 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2426(3)
_cell_length_b                   26.2039(7)
_cell_length_c                   15.2056(3)
_cell_measurement_reflns_used    9538
_cell_measurement_temperature    291.8
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.67
_cell_volume                     6073.4(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_publication_material
'WINGX publication routines v2020.2 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      291.8
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device       'four-circle Huber diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_collimation    focused
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5213
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.546
_diffrn_source                   'rotating anode'
_diffrn_source_current           108.0
_diffrn_source_power             5.4
_diffrn_source_target            Mo
_diffrn_source_type              'Bruker TXS with Helios Optics'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.639976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS-2012/1 (Bruker, 2012) was used for absorption correction.
Final HKLF 4 output contains 28556 reflections, Rint = 0.0347
(12553 with I > 3sig(I), Rint = 0.0303)
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             2888
_exptl_crystal_preparation
'Et2O vapour diffusion into a CH2Cl2 solution,Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Et2O/CH2Cl2'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+6.2666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3680
_reflns_number_total             5213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03103e2.cif
_cod_data_source_block           ambient_after
_cod_database_code               7711666
_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_min   0.703
_shelx_estimated_absorpt_t_max   0.789
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.500000 0.57559(3) 0.250000 0.03940(19) Uani 1 2 d S T P . .
Cr2 Cr 0.500000 0.66782(3) 0.250000 0.03935(19) Uani 1 2 d S T P . .
Cr3 Cr 0.500000 0.74773(3) 0.250000 0.03508(17) Uani 1 2 d S T P . .
Cr4 Cr 0.500000 0.83928(3) 0.250000 0.03849(19) Uani 1 2 d S T P . .
Cr5 Cr 0.500000 0.92139(3) 0.250000 0.03804(19) Uani 1 2 d S T P . .
S1 S 0.500000 0.38562(6) 0.250000 0.0935(7) Uani 1 2 d S T P . .
S2 S 0.500000 1.11473(6) 0.250000 0.0929(6) Uani 1 2 d S T P . .
N1 N 0.5684(2) 0.58305(17) 0.1299(3) 0.0366(10) Uani 1 1 d . . . . .
N2 N 0.60314(18) 0.66627(11) 0.1662(2) 0.0361(7) Uani 1 1 d . . . . .
N3 N 0.6268(4) 0.75012(10) 0.2030(4) 0.0310(14) Uani 1 1 d . . . . .
N4 N 0.63285(18) 0.83417(11) 0.24706(19) 0.0328(7) Uani 1 1 d . . . . .
N5 N 0.6321(3) 0.91838(17) 0.2887(2) 0.0343(9) Uani 1 1 d . . . . .
N6 N 0.6200(3) 0.58372(18) 0.3169(3) 0.0382(10) Uani 1 1 d . . . . .
N7 N 0.58310(19) 0.66609(11) 0.35406(19) 0.0355(7) Uani 1 1 d . . . . .
N8 N 0.5464(4) 0.75011(10) 0.3771(4) 0.0295(13) Uani 1 1 d . . . . .
N9 N 0.50244(18) 0.83404(11) 0.38360(18) 0.0323(7) Uani 1 1 d . . . . .
N10 N 0.4621(2) 0.91866(17) 0.3817(3) 0.0348(9) Uani 1 1 d . . . . .
N11 N 0.500000 0.49135(17) 0.250000 0.0528(10) Uani 1 2 d S T P . .
N12 N 0.500000 1.00931(17) 0.250000 0.0515(10) Uani 1 2 d S T P . .
C1 C 0.5687(4) 0.5445(3) 0.0716(4) 0.0460(15) Uani 1 1 d . . . . .
H1 H 0.540066 0.514527 0.087337 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6074(5) 0.5462(3) -0.0084(5) 0.0579(17) Uani 1 1 d . . . . .
H2 H 0.607385 0.517776 -0.045084 0.069 Uiso 1 1 calc R U . . .
C3 C 0.6467(4) 0.5907(3) -0.0339(4) 0.0682(19) Uani 1 1 d . . . . .
H3 H 0.672257 0.593295 -0.089289 0.082 Uiso 1 1 calc R U . . .
C4 C 0.6482(3) 0.63127(17) 0.0222(3) 0.0544(11) Uani 1 1 d . . . . .
H4 H 0.675029 0.661592 0.005226 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6091(2) 0.62727(15) 0.1062(2) 0.0391(9) Uani 1 1 d . . . . .
C6 C 0.6604(3) 0.70683(16) 0.1667(3) 0.0368(10) Uani 1 1 d . . . . .
C7 C 0.7478(3) 0.7054(2) 0.1397(4) 0.0570(16) Uani 1 1 d . . . . .
H7 H 0.772348 0.675188 0.118981 0.068 Uiso 1 1 calc R U . . .
C8 C 0.7972(6) 0.74949(15) 0.1444(7) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.855028 0.749238 0.124839 0.082 Uiso 1 1 calc R U . . .
C9 C 0.7617(3) 0.7939(2) 0.1777(4) 0.0507(15) Uani 1 1 d . . . . .
H9 H 0.794263 0.823940 0.178458 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6758(2) 0.79305(17) 0.2102(3) 0.0334(9) Uani 1 1 d . . . . .
C11 C 0.6772(2) 0.87407(14) 0.2854(2) 0.0327(8) Uani 1 1 d . . . . .
C12 C 0.7606(2) 0.87089(16) 0.3251(3) 0.0451(10) Uani 1 1 d . . . . .
H12 H 0.790766 0.840039 0.325494 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7974(4) 0.9135(2) 0.3634(4) 0.0524(15) Uani 1 1 d . . . . .
H13 H 0.852382 0.911507 0.389792 0.063 Uiso 1 1 calc R U . . .
C14 C 0.7523(4) 0.9592(3) 0.3623(4) 0.0479(14) Uani 1 1 d . . . . .
H14 H 0.777123 0.988569 0.385851 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6699(4) 0.9603(3) 0.3258(4) 0.0412(13) Uani 1 1 d . . . . .
H15 H 0.638808 0.990870 0.326279 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6769(4) 0.5443(3) 0.3124(4) 0.0498(16) Uani 1 1 d . . . . .
H16 H 0.659887 0.514506 0.283781 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7585(5) 0.5468(3) 0.3487(5) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.796594 0.519100 0.344903 0.086 Uiso 1 1 calc R U . . .
C18 C 0.7843(4) 0.5914(3) 0.3916(5) 0.070(2) Uani 1 1 d . . . . .
H18 H 0.839737 0.593756 0.416829 0.084 Uiso 1 1 calc R U . . .
C19 C 0.7277(3) 0.63128(18) 0.3963(3) 0.0584(12) Uani 1 1 d . . . . .
H19 H 0.744539 0.661272 0.424339 0.070 Uiso 1 1 calc R U . . .
C20 C 0.6432(2) 0.62725(15) 0.3587(2) 0.0373(8) Uani 1 1 d . . . . .
C21 C 0.5830(3) 0.70675(17) 0.4116(3) 0.0383(10) Uani 1 1 d . . . . .
C22 C 0.6102(4) 0.7063(2) 0.4994(4) 0.0606(17) Uani 1 1 d . . . . .
H22 H 0.631774 0.676401 0.524394 0.073 Uiso 1 1 calc R U . . .
C23 C 0.6049(7) 0.74959(16) 0.5482(6) 0.062(3) Uani 1 1 d . . . . .
H23 H 0.624818 0.749403 0.606008 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5709(3) 0.7934(2) 0.5136(4) 0.0518(14) Uani 1 1 d . . . . .
H24 H 0.569065 0.823069 0.547094 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5388(3) 0.79334(17) 0.4272(3) 0.0355(9) Uani 1 1 d . . . . .
C26 C 0.4641(2) 0.87396(14) 0.4277(2) 0.0342(8) Uani 1 1 d . . . . .
C27 C 0.4233(3) 0.87139(17) 0.5112(3) 0.0477(10) Uani 1 1 d . . . . .
H27 H 0.422255 0.840711 0.541950 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3861(4) 0.9134(3) 0.5462(4) 0.0548(15) Uani 1 1 d . . . . .
H28 H 0.359381 0.911716 0.601115 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3877(5) 0.9584(3) 0.5010(5) 0.0588(17) Uani 1 1 d . . . . .
H29 H 0.363170 0.987843 0.524737 0.071 Uiso 1 1 calc R U . . .
C30 C 0.4257(4) 0.9589(3) 0.4213(4) 0.0471(15) Uani 1 1 d . . . . .
H30 H 0.426815 0.989829 0.391268 0.057 Uiso 1 1 calc R U . . .
C31 C 0.500000 0.4477(2) 0.250000 0.0529(13) Uani 1 2 d S T P . .
C32 C 0.500000 1.0529(2) 0.250000 0.0509(12) Uani 1 2 d S T P . .
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'
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'
S S 0.1246 0.1234 '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
N6 Cr1 N6 168.4(3) . 2_655 ?
N6 Cr1 N1 88.80(18) . . ?
N6 Cr1 N1 90.12(18) 2_655 . ?
N6 Cr1 N1 90.12(18) . 2_655 ?
N6 Cr1 N1 88.80(18) 2_655 2_655 ?
N1 Cr1 N1 169.4(2) . 2_655 ?
N6 Cr1 N11 95.81(13) . . ?
N6 Cr1 N11 95.81(13) 2_655 . ?
N1 Cr1 N11 95.31(12) . . ?
N1 Cr1 N11 95.31(12) 2_655 . ?
N6 Cr1 Cr2 84.19(13) . . ?
N6 Cr1 Cr2 84.19(13) 2_655 . ?
N1 Cr1 Cr2 84.69(12) . . ?
N1 Cr1 Cr2 84.69(12) 2_655 . ?
N11 Cr1 Cr2 180.0 . . ?
N2 Cr2 N2 177.70(17) 2_655 . ?
N2 Cr2 N7 90.32(14) 2_655 2_655 ?
N2 Cr2 N7 89.63(14) . 2_655 ?
N2 Cr2 N7 89.63(14) 2_655 . ?
N2 Cr2 N7 90.32(14) . . ?
N7 Cr2 N7 177.44(17) 2_655 . ?
N2 Cr2 Cr3 91.15(9) 2_655 . ?
N2 Cr2 Cr3 91.15(9) . . ?
N7 Cr2 Cr3 91.28(9) 2_655 . ?
N7 Cr2 Cr3 91.28(9) . . ?
N2 Cr2 Cr1 88.85(9) 2_655 . ?
N2 Cr2 Cr1 88.85(9) . . ?
N7 Cr2 Cr1 88.72(9) 2_655 . ?
N7 Cr2 Cr1 88.72(9) . . ?
Cr3 Cr2 Cr1 180.0 . . ?
N8 Cr3 N8 176.52(15) . 2_655 ?
N8 Cr3 N3 90.1(3) . . ?
N8 Cr3 N3 89.8(3) 2_655 . ?
N8 Cr3 N3 89.8(3) . 2_655 ?
N8 Cr3 N3 90.1(3) 2_655 2_655 ?
N3 Cr3 N3 176.51(15) . 2_655 ?
N8 Cr3 Cr2 91.74(7) . . ?
N8 Cr3 Cr2 91.74(7) 2_655 . ?
N3 Cr3 Cr2 91.75(7) . . ?
N3 Cr3 Cr2 91.75(7) 2_655 . ?
N8 Cr3 Cr4 88.26(7) . . ?
N8 Cr3 Cr4 88.26(7) 2_655 . ?
N3 Cr3 Cr4 88.25(7) . . ?
N3 Cr3 Cr4 88.25(7) 2_655 . ?
Cr2 Cr3 Cr4 180.0 . . ?
N4 Cr4 N4 172.43(17) 2_655 . ?
N4 Cr4 N9 89.96(13) 2_655 2_655 ?
N4 Cr4 N9 89.53(13) . 2_655 ?
N4 Cr4 N9 89.53(13) 2_655 . ?
N4 Cr4 N9 89.96(13) . . ?
N9 Cr4 N9 172.27(17) 2_655 . ?
N4 Cr4 Cr5 93.78(9) 2_655 . ?
N4 Cr4 Cr5 93.78(9) . . ?
N9 Cr4 Cr5 93.86(8) 2_655 . ?
N9 Cr4 Cr5 93.86(8) . . ?
N4 Cr4 Cr3 86.22(9) 2_655 . ?
N4 Cr4 Cr3 86.22(9) . . ?
N9 Cr4 Cr3 86.14(8) 2_655 . ?
N9 Cr4 Cr3 86.14(8) . . ?
Cr5 Cr4 Cr3 180.0 . . ?
N10 Cr5 N10 176.1(3) 2_655 . ?
N10 Cr5 N5 89.70(18) 2_655 2_655 ?
N10 Cr5 N5 90.15(18) . 2_655 ?
N10 Cr5 N5 90.15(18) 2_655 . ?
N10 Cr5 N5 89.70(18) . . ?
N5 Cr5 N5 175.7(2) 2_655 . ?
N10 Cr5 Cr4 88.03(13) 2_655 . ?
N10 Cr5 Cr4 88.03(13) . . ?
N5 Cr5 Cr4 87.85(12) 2_655 . ?
N5 Cr5 Cr4 87.85(12) . . ?
N10 Cr5 N12 91.97(13) 2_655 . ?
N10 Cr5 N12 91.97(13) . . ?
N5 Cr5 N12 92.15(12) 2_655 . ?
N5 Cr5 N12 92.15(12) . . ?
Cr4 Cr5 N12 180.0 . . ?
C1 N1 C5 117.6(5) . . ?
C1 N1 Cr1 120.1(4) . . ?
C5 N1 Cr1 122.2(3) . . ?
C5 N2 C6 122.5(3) . . ?
C5 N2 Cr2 119.0(2) . . ?
C6 N2 Cr2 118.3(2) . . ?
C10 N3 C6 121.2(5) . . ?
C10 N3 Cr3 120.9(3) . . ?
C6 N3 Cr3 117.9(3) . . ?
C11 N4 C10 122.2(3) . . ?
C11 N4 Cr4 115.5(2) . . ?
C10 N4 Cr4 122.3(2) . . ?
C11 N5 C15 119.6(4) . . ?
C11 N5 Cr5 120.7(3) . . ?
C15 N5 Cr5 119.4(4) . . ?
C16 N6 C20 120.0(5) . . ?
C16 N6 Cr1 117.2(4) . . ?
C20 N6 Cr1 122.7(3) . . ?
C20 N7 C21 122.8(3) . . ?
C20 N7 Cr2 118.3(2) . . ?
C21 N7 Cr2 118.5(2) . . ?
C25 N8 C21 120.4(5) . . ?
C25 N8 Cr3 121.2(3) . . ?
C21 N8 Cr3 118.3(3) . . ?
C25 N9 C26 121.9(3) . . ?
C25 N9 Cr4 122.8(2) . . ?
C26 N9 Cr4 115.4(2) . . ?
C30 N10 C26 117.2(5) . . ?
C30 N10 Cr5 121.4(4) . . ?
C26 N10 Cr5 121.0(3) . . ?
C31 N11 Cr1 180.0 . . ?
C32 N12 Cr5 180.0 . . ?
N1 C1 C2 124.8(7) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 118.3(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 N2 115.3(3) . . ?
N1 C5 C4 119.6(4) . . ?
N2 C5 C4 125.0(4) . . ?
N3 C6 N2 114.0(4) . . ?
N3 C6 C7 120.1(4) . . ?
N2 C6 C7 125.7(4) . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N3 C10 N4 114.9(4) . . ?
N3 C10 C9 120.0(4) . . ?
N4 C10 C9 125.1(4) . . ?
N5 C11 N4 114.8(3) . . ?
N5 C11 C12 119.6(4) . . ?
N4 C11 C12 125.5(3) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.6(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 118.7(6) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N5 C15 C14 122.4(6) . . ?
N5 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N6 C16 C17 122.0(6) . . ?
N6 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 119.1(7) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
N6 C20 N7 115.3(3) . . ?
N6 C20 C19 119.4(4) . . ?
N7 C20 C19 125.0(4) . . ?
N8 C21 N7 113.4(4) . . ?
N8 C21 C22 119.6(5) . . ?
N7 C21 C22 126.8(4) . . ?
C23 C22 C21 119.8(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.0(8) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N8 C25 N9 114.1(4) . . ?
N8 C25 C24 119.5(5) . . ?
N9 C25 C24 126.3(4) . . ?
N10 C26 N9 114.4(3) . . ?
N10 C26 C27 119.4(4) . . ?
N9 C26 C27 126.1(4) . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 118.1(7) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
N10 C30 C29 125.3(7) . . ?
N10 C30 H30 117.4 . . ?
C29 C30 H30 117.4 . . ?
N11 C31 S1 180.0 . . ?
N12 C32 S2 180.0 . . ?
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 N6 2.103(4) . ?
Cr1 N6 2.103(4) 2_655 ?
Cr1 N1 2.112(4) . ?
Cr1 N1 2.112(4) 2_655 ?
Cr1 N11 2.207(4) . ?
Cr1 Cr2 2.4167(10) . ?
Cr2 N2 2.024(3) 2_655 ?
Cr2 N2 2.024(3) . ?
Cr2 N7 2.027(3) 2_655 ?
Cr2 N7 2.027(3) . ?
Cr2 Cr3 2.0940(11) . ?
Cr3 N8 2.058(6) . ?
Cr3 N8 2.058(6) 2_655 ?
Cr3 N3 2.062(6) . ?
Cr3 N3 2.062(6) 2_655 ?
Cr3 Cr4 2.3990(11) . ?
Cr4 N4 2.030(3) 2_655 ?
Cr4 N4 2.030(3) . ?
Cr4 N9 2.036(3) 2_655 ?
Cr4 N9 2.036(3) . ?
Cr4 Cr5 2.1517(10) . ?
Cr5 N10 2.086(4) 2_655 ?
Cr5 N10 2.086(4) . ?
Cr5 N5 2.099(4) 2_655 ?
Cr5 N5 2.099(4) . ?
Cr5 N12 2.304(4) . ?
S1 C31 1.627(6) . ?
S2 C32 1.621(6) . ?
N1 C1 1.344(8) . ?
N1 C5 1.363(6) . ?
N2 C5 1.373(5) . ?
N2 C6 1.376(5) . ?
N3 C10 1.354(6) . ?
N3 C6 1.362(5) . ?
N4 C11 1.375(4) . ?
N4 C10 1.379(5) . ?
N5 C11 1.351(5) . ?
N5 C15 1.363(8) . ?
N6 C16 1.352(8) . ?
N6 C20 1.353(6) . ?
N7 C20 1.371(4) . ?
N7 C21 1.379(5) . ?
N8 C25 1.370(6) . ?
N8 C21 1.371(6) . ?
N9 C25 1.372(5) . ?
N9 C26 1.373(4) . ?
N10 C30 1.335(8) . ?
N10 C26 1.364(6) . ?
N11 C31 1.144(6) . ?
N12 C32 1.142(6) . ?
C1 C2 1.353(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(5) . ?
C4 H4 0.9300 . ?
C6 C7 1.394(6) . ?
C7 C8 1.382(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(6) . ?
C9 H9 0.9300 . ?
C11 C12 1.409(5) . ?
C12 C13 1.379(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.362(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.414(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.398(7) . ?
C22 C23 1.358(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(6) . ?
C24 H24 0.9300 . ?
C26 C27 1.415(5) . ?
C27 C28 1.348(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.344(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
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
C5 N1 C1 C2 1.0(9) . . . . ?
Cr1 N1 C1 C2 177.3(5) . . . . ?
N1 C1 C2 C3 -2.6(11) . . . . ?
C1 C2 C3 C4 2.0(10) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C1 N1 C5 N2 176.8(4) . . . . ?
Cr1 N1 C5 N2 0.6(5) . . . . ?
C1 N1 C5 C4 0.9(6) . . . . ?
Cr1 N1 C5 C4 -175.2(3) . . . . ?
C6 N2 C5 N1 159.6(4) . . . . ?
Cr2 N2 C5 N1 -26.2(4) . . . . ?
C6 N2 C5 C4 -24.8(6) . . . . ?
Cr2 N2 C5 C4 149.4(3) . . . . ?
C3 C4 C5 N1 -1.3(7) . . . . ?
C3 C4 C5 N2 -176.8(5) . . . . ?
C10 N3 C6 N2 178.5(5) . . . . ?
Cr3 N3 C6 N2 0.2(6) . . . . ?
C10 N3 C6 C7 2.9(8) . . . . ?
Cr3 N3 C6 C7 -175.4(4) . . . . ?
C5 N2 C6 N3 154.6(4) . . . . ?
Cr2 N2 C6 N3 -19.7(5) . . . . ?
C5 N2 C6 C7 -30.1(6) . . . . ?
Cr2 N2 C6 C7 155.6(4) . . . . ?
N3 C6 C7 C8 -4.8(9) . . . . ?
N2 C6 C7 C8 -179.9(7) . . . . ?
C6 C7 C8 C9 2.0(13) . . . . ?
C7 C8 C9 C10 2.7(13) . . . . ?
C6 N3 C10 N4 179.0(5) . . . . ?
Cr3 N3 C10 N4 -2.7(6) . . . . ?
C6 N3 C10 C9 1.9(8) . . . . ?
Cr3 N3 C10 C9 -179.8(4) . . . . ?
C11 N4 C10 N3 158.2(4) . . . . ?
Cr4 N4 C10 N3 -20.8(5) . . . . ?
C11 N4 C10 C9 -24.9(6) . . . . ?
Cr4 N4 C10 C9 156.1(4) . . . . ?
C8 C9 C10 N3 -4.7(9) . . . . ?
C8 C9 C10 N4 178.5(6) . . . . ?
C15 N5 C11 N4 179.8(4) . . . . ?
Cr5 N5 C11 N4 6.3(4) . . . . ?
C15 N5 C11 C12 4.0(6) . . . . ?
Cr5 N5 C11 C12 -169.5(3) . . . . ?
C10 N4 C11 N5 156.6(3) . . . . ?
Cr4 N4 C11 N5 -24.4(4) . . . . ?
C10 N4 C11 C12 -27.9(5) . . . . ?
Cr4 N4 C11 C12 151.2(3) . . . . ?
N5 C11 C12 C13 -3.1(6) . . . . ?
N4 C11 C12 C13 -178.4(4) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
C12 C13 C14 C15 2.4(9) . . . . ?
C11 N5 C15 C14 -1.7(8) . . . . ?
Cr5 N5 C15 C14 171.8(5) . . . . ?
C13 C14 C15 N5 -1.6(10) . . . . ?
C20 N6 C16 C17 -0.4(9) . . . . ?
Cr1 N6 C16 C17 175.9(6) . . . . ?
N6 C16 C17 C18 -0.1(12) . . . . ?
C16 C17 C18 C19 -0.1(12) . . . . ?
C17 C18 C19 C20 0.6(10) . . . . ?
C16 N6 C20 N7 175.6(5) . . . . ?
Cr1 N6 C20 N7 -0.3(5) . . . . ?
C16 N6 C20 C19 0.9(7) . . . . ?
Cr1 N6 C20 C19 -175.1(3) . . . . ?
C21 N7 C20 N6 160.9(4) . . . . ?
Cr2 N7 C20 N6 -26.3(4) . . . . ?
C21 N7 C20 C19 -24.7(6) . . . . ?
Cr2 N7 C20 C19 148.1(4) . . . . ?
C18 C19 C20 N6 -1.0(7) . . . . ?
C18 C19 C20 N7 -175.2(5) . . . . ?
C25 N8 C21 N7 177.8(4) . . . . ?
Cr3 N8 C21 N7 -0.3(6) . . . . ?
C25 N8 C21 C22 2.0(7) . . . . ?
Cr3 N8 C21 C22 -176.1(4) . . . . ?
C20 N7 C21 N8 153.7(4) . . . . ?
Cr2 N7 C21 N8 -19.0(5) . . . . ?
C20 N7 C21 C22 -30.9(6) . . . . ?
Cr2 N7 C21 C22 156.4(4) . . . . ?
N8 C21 C22 C23 -3.9(9) . . . . ?
N7 C21 C22 C23 -179.1(6) . . . . ?
C21 C22 C23 C24 2.1(12) . . . . ?
C22 C23 C24 C25 1.7(12) . . . . ?
C21 N8 C25 N9 178.8(4) . . . . ?
Cr3 N8 C25 N9 -3.1(6) . . . . ?
C21 N8 C25 C24 1.7(7) . . . . ?
Cr3 N8 C25 C24 179.8(4) . . . . ?
C26 N9 C25 N8 158.6(4) . . . . ?
Cr4 N9 C25 N8 -20.5(5) . . . . ?
C26 N9 C25 C24 -24.5(6) . . . . ?
Cr4 N9 C25 C24 156.3(4) . . . . ?
C23 C24 C25 N8 -3.6(8) . . . . ?
C23 C24 C25 N9 179.7(6) . . . . ?
C30 N10 C26 N9 -179.9(4) . . . . ?
Cr5 N10 C26 N9 7.6(4) . . . . ?
C30 N10 C26 C27 4.0(6) . . . . ?
Cr5 N10 C26 C27 -168.6(3) . . . . ?
C25 N9 C26 N10 155.8(3) . . . . ?
Cr4 N9 C26 N10 -24.9(4) . . . . ?
C25 N9 C26 C27 -28.4(6) . . . . ?
Cr4 N9 C26 C27 150.9(3) . . . . ?
N10 C26 C27 C28 -2.7(6) . . . . ?
N9 C26 C27 C28 -178.3(4) . . . . ?
C26 C27 C28 C29 0.0(8) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C26 N10 C30 C29 -3.0(9) . . . . ?
Cr5 N10 C30 C29 169.5(6) . . . . ?
C28 C29 C30 N10 0.4(11) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.575(3)
2 0.425(3)
