#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:54:40 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126260.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_7126260
loop_
_publ_author_name
'Ma, Xiaozhou'
'Suturina, Elizaveta A.'
'Rouzières, Mathieu'
'Wilhelm, Fabrice'
'Rogalev, Andrei'
'Clérac, Rodolphe'
'Dechambenoit, Pierre'
_publ_section_title
;
 A heteroleptic diradical Cr(iii) complex with extended spin
 delocalization and large intramolecular magnetic exchange.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4906
_journal_page_last               4909
_journal_paper_doi               10.1039/d0cc00548g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C39 H23 Cr N9, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C43 H26 Cr F6 N10 O6 S2'
_chemical_formula_weight         1008.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-19 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                98.505(13)
_cell_angle_beta                 100.190(12)
_cell_angle_gamma                98.845(12)
_cell_formula_units_Z            2
_cell_length_a                   9.863(3)
_cell_length_b                   12.837(3)
_cell_length_c                   16.567(6)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.70
_cell_volume                     2006.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_av_unetI/netI     0.1732
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21534
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        23.631
_diffrn_reflns_theta_max         23.631
_diffrn_reflns_theta_min         1.632
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_description       shunk
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0736
_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)+(0.0856P)²+0.0248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3032
_reflns_number_total             5744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00548g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126259--7126262.cif.
;
_cod_original_cell_volume        2006.4(11)
_cod_database_code               7126260
_shelx_shelxl_version_number     2014/7
_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   0.868
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_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_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 0.53927(13) 0.64628(8) 0.76848(7) 0.0217(4) Uani 1 1 d . . . . .
S1 S 1.0906(3) 0.76107(16) 1.01951(13) 0.0401(6) Uani 1 1 d . . . . .
S2 S 0.1958(3) 0.17578(17) 0.71551(14) 0.0433(6) Uani 1 1 d . . . . .
F3 F 1.1453(6) 0.6784(4) 0.8774(3) 0.0656(16) Uani 1 1 d . . . . .
N2 N 0.4757(6) 0.5475(4) 0.6662(3) 0.0198(14) Uani 1 1 d . . . . .
N3 N 0.6775(6) 0.5367(4) 0.7785(4) 0.0226(15) Uani 1 1 d . . . . .
N9 N 0.6816(6) 0.7646(4) 0.7409(4) 0.0205(14) Uani 1 1 d . . . . .
N7 N 0.4257(6) 0.5714(4) 0.8440(4) 0.0246(15) Uani 1 1 d . . . . .
N5 N 0.3753(6) 0.3954(4) 0.5170(4) 0.0219(15) Uani 1 1 d . . . . .
N8 N 0.6059(6) 0.7433(4) 0.8791(3) 0.0232(15) Uani 1 1 d . . . . .
N4 N 0.1537(6) 0.4374(5) 0.4026(4) 0.0272(15) Uani 1 1 d . . . . .
N6 N 0.5074(7) 0.2180(4) 0.4979(4) 0.0277(16) Uani 1 1 d . . . . .
O2 O 1.0677(7) 0.8656(4) 1.0494(4) 0.0532(17) Uani 1 1 d . . . . .
N1 N 0.3691(6) 0.7075(4) 0.7077(4) 0.0234(15) Uani 1 1 d . . . . .
F4 F 0.2939(7) 0.0699(4) 0.5996(3) 0.0700(17) Uani 1 1 d . . . . .
O6 O 0.2082(7) 0.0902(4) 0.7607(3) 0.0551(18) Uani 1 1 d . . . . .
O5 O 0.0689(7) 0.2174(5) 0.7131(4) 0.0543(17) Uani 1 1 d . . . . .
F2 F 1.0238(7) 0.7956(5) 0.8687(4) 0.096(2) Uani 1 1 d . . . . .
C7 C 0.5301(7) 0.4574(5) 0.6499(4) 0.0153(16) Uani 1 1 d . . . . .
F6 F 0.0716(7) 0.0282(5) 0.5872(3) 0.0784(18) Uani 1 1 d . . . . .
C19 C 0.4810(7) 0.3836(5) 0.5768(4) 0.0164(17) Uani 1 1 d . . . . .
F5 F 0.1614(8) 0.1771(5) 0.5556(4) 0.094(2) Uani 1 1 d . . . . .
C9 C 0.7134(8) 0.3653(5) 0.7076(5) 0.0240(19) Uani 1 1 d . . . . .
C8 C 0.6436(7) 0.4525(5) 0.7134(4) 0.0175(17) Uani 1 1 d . . . . .
C5 C 0.3078(7) 0.6493(5) 0.6299(4) 0.0195(17) Uani 1 1 d . . . . .
O3 O 0.9751(8) 0.6765(5) 1.0039(4) 0.080(3) Uani 1 1 d . . . . .
C6 C 0.3652(8) 0.5577(5) 0.6076(4) 0.0210(18) Uani 1 1 d . . . . .
F1 F 1.2421(8) 0.8380(5) 0.9227(4) 0.114(3) Uani 1 1 d . . . . .
C17 C 0.2013(7) 0.5071(5) 0.4746(4) 0.0209(18) Uani 1 1 d . . . . .
C4 C 0.1975(8) 0.6736(5) 0.5766(4) 0.0230(18) Uani 1 1 d . . . . .
C34 C 0.7070(8) 0.8323(5) 0.8855(4) 0.0244(18) Uani 1 1 d . . . . .
O4 O 0.3241(8) 0.2542(5) 0.7286(5) 0.085(2) Uani 1 1 d . . . . .
C10 C 0.8275(8) 0.3688(6) 0.7737(5) 0.0284(19) Uani 1 1 d . . . . .
H10 H 0.8792 0.3121 0.7732 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7863(8) 0.5374(6) 0.8382(5) 0.0292(19) Uani 1 1 d . . . . .
H12 H 0.8131 0.5969 0.8829 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3161(8) 0.4829(6) 0.5328(4) 0.0236(18) Uani 1 1 d . . . . .
C35 C 0.7431(8) 0.8463(5) 0.8058(5) 0.0259(19) Uani 1 1 d . . . . .
C25 C 0.3303(8) 0.4791(5) 0.8194(5) 0.0252(19) Uani 1 1 d . . . . .
H25 H 0.3157 0.4427 0.7635 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6647(8) 0.2836(5) 0.6322(5) 0.0256(19) Uani 1 1 d . . . . .
C29 C 0.4492(8) 0.6200(6) 0.9253(5) 0.0262(19) Uani 1 1 d . . . . .
C36 C 0.8341(8) 0.9352(6) 0.7954(5) 0.030(2) Uani 1 1 d . . . . .
H36 H 0.8765 0.9915 0.8410 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1433(7) 0.6011(5) 0.4958(5) 0.0243(19) Uani 1 1 d . . . . .
C30 C 0.5587(8) 0.7191(6) 0.9472(5) 0.028(2) Uani 1 1 d . . . . .
C20 C 0.5525(8) 0.2912(5) 0.5687(4) 0.0244(18) Uani 1 1 d . . . . .
C3 C 0.1458(8) 0.7657(6) 0.6046(5) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.0706 0.7871 0.5706 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0482(8) 0.4593(6) 0.3485(5) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.0126 0.4102 0.2975 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8012(8) 0.8571(6) 0.6522(5) 0.031(2) Uani 1 1 d . . . . .
H38 H 0.8206 0.8592 0.5983 0.037 Uiso 1 1 calc R U . . .
C28 C 0.3773(8) 0.5793(6) 0.9798(5) 0.032(2) Uani 1 1 d . . . . .
H28 H 0.3964 0.6141 1.0365 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7106(8) 0.7693(6) 0.6662(5) 0.0280(19) Uani 1 1 d . . . . .
H39 H 0.6691 0.7120 0.6212 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0353(8) 0.6197(6) 0.4363(5) 0.034(2) Uani 1 1 d . . . . .
H15 H -0.0058 0.6813 0.4467 0.040 Uiso 1 1 calc R U . . .
O1 O 1.2181(8) 0.7356(6) 1.0636(4) 0.083(2) Uani 1 1 d . . . . .
C37 C 0.8610(9) 0.9393(6) 0.7163(5) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.9213 0.9996 0.7071 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6815(9) 0.1206(6) 0.5472(5) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.7238 0.0595 0.5373 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7294(9) 0.1938(6) 0.6193(5) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.8051 0.1843 0.6600 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5714(9) 0.1360(6) 0.4891(5) 0.0293(19) Uani 1 1 d . . . . .
H24 H 0.5397 0.0838 0.4396 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6100(9) 0.7814(6) 1.0236(5) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.5750 0.7639 1.0707 0.042 Uiso 1 1 calc R U . . .
C1 C 0.3189(8) 0.7944(6) 0.7319(5) 0.0280(19) Uani 1 1 d . . . . .
H1 H 0.3605 0.8379 0.7846 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8635(9) 0.4551(6) 0.8389(5) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.9399 0.4582 0.8837 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2071(9) 0.8237(6) 0.6823(5) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.1724 0.8854 0.7027 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0113(9) 0.5486(7) 0.3623(5) 0.037(2) Uani 1 1 d . . . . .
H14 H -0.0842 0.5610 0.3210 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2543(8) 0.4362(6) 0.8719(5) 0.031(2) Uani 1 1 d . . . . .
H26 H 0.1871 0.3719 0.8524 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2763(9) 0.4872(6) 0.9531(5) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.2231 0.4598 0.9904 0.041 Uiso 1 1 calc R U . . .
C33 C 0.7621(9) 0.8962(6) 0.9629(5) 0.037(2) Uani 1 1 d . . . . .
H33 H 0.8328 0.9575 0.9682 0.045 Uiso 1 1 calc R U . . .
C32 C 0.7143(9) 0.8710(6) 1.0324(5) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.7522 0.9144 1.0857 0.048 Uiso 1 1 calc R U . . .
N10 N 0.5012(10) 0.9952(6) 0.8808(6) 0.077(3) Uani 1 1 d . . . . .
C41 C 0.1759(11) 0.1126(7) 0.6118(6) 0.054(3) Uani 1 1 d . . . . .
C40 C 1.1288(10) 0.7708(7) 0.9172(6) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.5333(10) 1.0487(8) 0.8331(7) 0.063(3) Uani 1 1 d . . . . .
C43 C 0.5792(11) 1.1144(9) 0.7784(7) 0.084(4) Uani 1 1 d . . . . .
H43A H 0.5776 1.0699 0.7247 0.125 Uiso 1 1 calc R U . . .
H43B H 0.6750 1.1529 0.8025 0.125 Uiso 1 1 calc R U . . .
H43C H 0.5169 1.1662 0.7700 0.125 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
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 Cr1 N8 176.9(2) . . ?
N2 Cr1 N7 100.5(2) . . ?
N8 Cr1 N7 77.1(2) . . ?
N2 Cr1 N9 103.9(2) . . ?
N8 Cr1 N9 78.5(2) . . ?
N7 Cr1 N9 155.6(2) . . ?
N2 Cr1 N3 77.3(2) . . ?
N8 Cr1 N3 100.7(2) . . ?
N7 Cr1 N3 89.9(2) . . ?
N9 Cr1 N3 95.0(2) . . ?
N2 Cr1 N1 77.0(2) . . ?
N8 Cr1 N1 105.0(2) . . ?
N7 Cr1 N1 94.8(2) . . ?
N9 Cr1 N1 91.1(2) . . ?
N3 Cr1 N1 154.3(2) . . ?
O3 S1 O2 117.0(5) . . ?
O3 S1 O1 113.3(5) . . ?
O2 S1 O1 113.8(4) . . ?
O3 S1 C40 104.3(4) . . ?
O2 S1 C40 103.5(4) . . ?
O1 S1 C40 102.7(4) . . ?
O6 S2 O5 115.9(4) . . ?
O6 S2 O4 113.9(4) . . ?
O5 S2 O4 116.3(4) . . ?
O6 S2 C41 103.0(4) . . ?
O5 S2 C41 101.8(4) . . ?
O4 S2 C41 103.1(5) . . ?
C7 N2 C6 115.5(6) . . ?
C7 N2 Cr1 122.1(5) . . ?
C6 N2 Cr1 122.2(5) . . ?
C12 N3 C8 117.6(6) . . ?
C12 N3 Cr1 129.7(5) . . ?
C8 N3 Cr1 112.7(4) . . ?
C39 N9 C35 119.2(6) . . ?
C39 N9 Cr1 125.6(5) . . ?
C35 N9 Cr1 115.1(5) . . ?
C25 N7 C29 117.7(6) . . ?
C25 N7 Cr1 125.7(5) . . ?
C29 N7 Cr1 116.6(5) . . ?
C19 N5 C18 116.5(6) . . ?
C30 N8 C34 120.6(6) . . ?
C30 N8 Cr1 121.0(5) . . ?
C34 N8 Cr1 118.4(5) . . ?
C17 N4 C13 117.1(7) . . ?
C24 N6 C20 117.4(7) . . ?
C1 N1 C5 116.7(6) . . ?
C1 N1 Cr1 129.9(5) . . ?
C5 N1 Cr1 113.4(5) . . ?
N2 C7 C19 122.3(6) . . ?
N2 C7 C8 112.2(6) . . ?
C19 C7 C8 125.5(6) . . ?
N5 C19 C7 122.4(6) . . ?
N5 C19 C20 122.3(6) . . ?
C7 C19 C20 115.3(6) . . ?
C8 C9 C10 116.3(7) . . ?
C8 C9 C21 116.5(7) . . ?
C10 C9 C21 127.2(7) . . ?
N3 C8 C9 124.1(6) . . ?
N3 C8 C7 115.4(6) . . ?
C9 C8 C7 120.5(6) . . ?
N1 C5 C4 124.9(7) . . ?
N1 C5 C6 114.1(6) . . ?
C4 C5 C6 120.9(7) . . ?
N2 C6 C18 122.1(7) . . ?
N2 C6 C5 113.2(6) . . ?
C18 C6 C5 124.7(7) . . ?
N4 C17 C16 123.1(7) . . ?
N4 C17 C18 116.7(6) . . ?
C16 C17 C18 120.1(7) . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 C16 117.6(6) . . ?
C3 C4 C16 125.5(7) . . ?
N8 C34 C33 119.2(7) . . ?
N8 C34 C35 112.8(6) . . ?
C33 C34 C35 128.0(7) . . ?
C11 C10 C9 119.7(7) . . ?
N3 C12 C11 123.3(7) . . ?
N5 C18 C6 121.1(7) . . ?
N5 C18 C17 123.2(6) . . ?
C6 C18 C17 115.8(7) . . ?
N9 C35 C36 121.7(7) . . ?
N9 C35 C34 115.0(6) . . ?
C36 C35 C34 123.3(7) . . ?
N7 C25 C26 122.7(7) . . ?
C22 C21 C20 116.9(7) . . ?
C22 C21 C9 121.2(7) . . ?
C20 C21 C9 121.9(6) . . ?
C28 C29 N7 121.5(7) . . ?
C28 C29 C30 124.4(7) . . ?
N7 C29 C30 114.1(6) . . ?
C37 C36 C35 118.1(7) . . ?
C15 C16 C17 116.7(7) . . ?
C15 C16 C4 122.4(7) . . ?
C17 C16 C4 120.8(7) . . ?
N8 C30 C31 121.2(7) . . ?
N8 C30 C29 111.1(6) . . ?
C31 C30 C29 127.7(7) . . ?
N6 C20 C21 123.1(7) . . ?
N6 C20 C19 116.7(7) . . ?
C21 C20 C19 120.2(6) . . ?
C2 C3 C4 118.1(7) . . ?
N4 C13 C14 123.9(8) . . ?
C37 C38 C39 119.5(7) . . ?
C29 C28 C27 120.1(7) . . ?
N9 C39 C38 121.4(7) . . ?
C14 C15 C16 119.6(7) . . ?
C38 C37 C36 120.0(7) . . ?
C22 C23 C24 119.4(7) . . ?
C23 C22 C21 118.9(8) . . ?
N6 C24 C23 124.2(7) . . ?
C30 C31 C32 119.6(8) . . ?
N1 C1 C2 121.9(7) . . ?
C10 C11 C12 119.1(7) . . ?
C3 C2 C1 121.5(8) . . ?
C15 C14 C13 119.5(8) . . ?
C25 C26 C27 119.1(7) . . ?
C26 C27 C28 118.9(7) . . ?
C32 C33 C34 120.1(7) . . ?
C33 C32 C31 119.3(7) . . ?
F6 C41 F5 107.7(8) . . ?
F6 C41 F4 103.5(8) . . ?
F5 C41 F4 104.1(7) . . ?
F6 C41 S2 114.5(7) . . ?
F5 C41 S2 114.9(7) . . ?
F4 C41 S2 111.0(7) . . ?
F1 C40 F2 110.9(8) . . ?
F1 C40 F3 106.9(8) . . ?
F2 C40 F3 104.2(7) . . ?
F1 C40 S1 111.3(7) . . ?
F2 C40 S1 111.0(7) . . ?
F3 C40 S1 112.2(5) . . ?
N10 C42 C43 177.0(11) . . ?
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 N2 1.901(6) . ?
Cr1 N8 1.997(6) . ?
Cr1 N7 2.065(6) . ?
Cr1 N9 2.065(6) . ?
Cr1 N3 2.108(6) . ?
Cr1 N1 2.119(6) . ?
S1 O3 1.405(6) . ?
S1 O2 1.426(6) . ?
S1 O1 1.447(7) . ?
S1 C40 1.818(10) . ?
S2 O6 1.426(5) . ?
S2 O5 1.430(6) . ?
S2 O4 1.452(7) . ?
S2 C41 1.752(10) . ?
F3 C40 1.317(9) . ?
N2 C7 1.359(8) . ?
N2 C6 1.362(8) . ?
N3 C12 1.322(9) . ?
N3 C8 1.364(8) . ?
N9 C39 1.325(9) . ?
N9 C35 1.365(9) . ?
N7 C25 1.354(8) . ?
N7 C29 1.361(9) . ?
N5 C19 1.349(8) . ?
N5 C18 1.357(9) . ?
N8 C30 1.355(9) . ?
N8 C34 1.373(9) . ?
N4 C17 1.342(9) . ?
N4 C13 1.343(9) . ?
N6 C24 1.311(9) . ?
N6 C20 1.349(9) . ?
N1 C1 1.326(9) . ?
N1 C5 1.373(9) . ?
F4 C41 1.394(11) . ?
F2 C40 1.304(10) . ?
C7 C19 1.383(9) . ?
C7 C8 1.410(9) . ?
F6 C41 1.332(10) . ?
C19 C20 1.471(10) . ?
F5 C41 1.338(8) . ?
C9 C8 1.402(9) . ?
C9 C10 1.415(10) . ?
C9 C21 1.462(10) . ?
C5 C4 1.381(9) . ?
C5 C6 1.410(10) . ?
C6 C18 1.409(10) . ?
F1 C40 1.283(10) . ?
C17 C16 1.437(10) . ?
C17 C18 1.455(10) . ?
C4 C3 1.406(10) . ?
C4 C16 1.473(10) . ?
C34 C33 1.384(10) . ?
C34 C35 1.457(10) . ?
C10 C11 1.382(10) . ?
C12 C11 1.395(11) . ?
C35 C36 1.391(10) . ?
C25 C26 1.366(10) . ?
C21 C22 1.408(10) . ?
C21 C20 1.412(10) . ?
C29 C28 1.359(10) . ?
C29 C30 1.489(10) . ?
C36 C37 1.388(10) . ?
C16 C15 1.393(10) . ?
C30 C31 1.359(10) . ?
C3 C2 1.371(11) . ?
C13 C14 1.374(11) . ?
C38 C37 1.357(10) . ?
C38 C39 1.401(10) . ?
C28 C27 1.383(10) . ?
C15 C14 1.374(11) . ?
C23 C22 1.365(11) . ?
C23 C24 1.378(11) . ?
C31 C32 1.391(10) . ?
C1 C2 1.389(10) . ?
C26 C27 1.370(11) . ?
C33 C32 1.382(10) . ?
N10 C42 1.175(12) . ?
C42 C43 1.411(14) . ?
