#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:50:49 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706986.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_7706986
loop_
_publ_author_name
'Schuman, Ashley J.'
'Robey, Sarah F. T.'
'Judkins, Eileen C.'
'Zeller, Matthias'
'Ren, Tong'
_publ_section_title
;
 A unique series of chromium(iii) mono-alkynyl complexes supported by
 tetraazamacrocycles.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4936
_journal_page_last               4943
_journal_paper_doi               10.1039/d1dt00707f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C32 H42 Cl4 Cr N4, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C35 H45 Cl4 Cr F3 N5 O3 S'
_chemical_formula_weight         866.62
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.298(16)
_cell_angle_beta                 105.918(16)
_cell_angle_gamma                107.430(16)
_cell_formula_units_Z            2
_cell_length_a                   9.838(2)
_cell_length_b                   13.224(4)
_cell_length_c                   17.386(4)
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1823
_cell_measurement_theta_min      2.3276
_cell_volume                     2051.1(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXM (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82835
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_min         2.279
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         15551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0422
_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)+(0.0658P)²+1.0710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13387
_reflns_number_total             15551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00707f2.cif
_cod_data_source_block           AS021_0m
_cod_depositor_comments
'Adding full bibliography for 7706983--7706988.cif.'
_cod_original_cell_volume        2051.0(9)
_cod_database_code               7706986
_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   0.726
_shelx_estimated_absorpt_t_max   0.840
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 0.500000 0.500000 0.500000 0.01650(5) Uani 1 2 d S . P . .
Cr2 Cr 0.000000 0.000000 0.000000 0.01429(5) Uani 1 2 d S . P . .
Cl1 Cl -0.10081(4) 0.71406(3) 0.20206(2) 0.03704(8) Uani 1 1 d . . . . .
Cl2 Cl 0.30016(6) 1.04856(3) 0.41941(4) 0.05778(15) Uani 1 1 d . . . . .
Cl3 Cl -0.21588(8) 0.18482(6) 0.39442(4) 0.0807(2) Uani 1 1 d . . . . .
Cl4 Cl -0.53486(5) -0.22521(4) 0.26665(3) 0.04916(12) Uani 1 1 d . . . . .
S1 S 0.06518(4) 0.39430(3) 0.18808(2) 0.03172(8) Uani 1 1 d . . . . .
F1 F -0.14726(16) 0.46882(12) 0.20074(14) 0.0831(6) Uani 1 1 d . . . . .
F2 F -0.22463(18) 0.30787(14) 0.13753(15) 0.0980(7) Uani 1 1 d . . . . .
F3 F -0.1326(3) 0.33872(19) 0.26505(15) 0.1081(8) Uani 1 1 d . . . . .
O1 O 0.06908(18) 0.28600(11) 0.18378(10) 0.0510(3) Uani 1 1 d . . . . .
O2 O 0.16539(16) 0.46569(12) 0.26009(8) 0.0468(3) Uani 1 1 d . . . . .
O3 O 0.0589(2) 0.43990(14) 0.11483(9) 0.0579(4) Uani 1 1 d . . . . .
N1 N 0.43811(13) 0.43727(9) 0.37817(6) 0.02215(18) Uani 1 1 d . . . . .
N2 N 0.32323(13) 0.36705(9) 0.50413(7) 0.0262(2) Uani 1 1 d . . . . .
N3 N 0.22965(11) 0.08056(8) 0.05263(6) 0.01938(17) Uani 1 1 d . . . . .
N4 N 0.01803(11) -0.15260(8) -0.00151(6) 0.01950(17) Uani 1 1 d . . . . .
N5 N 0.5344(2) 0.6952(2) 0.03349(16) 0.0701(6) Uani 1 1 d . . . . .
C1 C 0.37232(15) 0.59885(10) 0.46579(8) 0.0242(2) Uani 1 1 d . . . . .
C2 C 0.31591(15) 0.66326(11) 0.43493(8) 0.0250(2) Uani 1 1 d . . . . .
C3 C 0.24583(14) 0.73499(10) 0.39449(7) 0.0226(2) Uani 1 1 d . . . . .
C4 C 0.12391(15) 0.69483(11) 0.32438(8) 0.0242(2) Uani 1 1 d . . . . .
H4A H 0.087049 0.620609 0.303174 0.029 Uiso 1 1 calc R U . . .
C5 C 0.05733(15) 0.76487(11) 0.28611(8) 0.0255(2) Uani 1 1 d . . . . .
C6 C 0.10906(16) 0.87394(11) 0.31380(9) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.062677 0.920855 0.286541 0.035 Uiso 1 1 calc R U . . .
C7 C 0.23123(17) 0.91172(11) 0.38288(9) 0.0298(3) Uani 1 1 d . . . . .
C8 C 0.30078(16) 0.84518(11) 0.42422(8) 0.0268(2) Uani 1 1 d . . . . .
H8 H 0.383973 0.873601 0.471731 0.032 Uiso 1 1 calc R U . . .
C9 C 0.23479(17) 0.32202(13) 0.41833(10) 0.0332(3) Uani 1 1 d . . . . .
H9A H 0.169987 0.364863 0.396477 0.040 Uiso 1 1 calc R U . . .
H9AB H 0.170104 0.247273 0.414736 0.040 Uiso 1 1 calc R U . . .
C10 C 0.34134(18) 0.32469(12) 0.36986(9) 0.0322(3) Uani 1 1 d . . . . .
H10A H 0.403348 0.279423 0.390183 0.039 Uiso 1 1 calc R U . . .
H10B H 0.284588 0.296552 0.312223 0.039 Uiso 1 1 calc R U . . .
C11 C 0.56423(18) 0.45174(14) 0.34296(9) 0.0317(3) Uani 1 1 d . . . . .
H11 H 0.632316 0.413872 0.372093 0.038 Uiso 1 1 calc R U . . .
C12 C 0.65273(19) 0.57258(14) 0.35423(9) 0.0350(3) Uani 1 1 d . . . . .
H12A H 0.709093 0.582462 0.314455 0.042 Uiso 1 1 calc R U . . .
H12B H 0.578695 0.610472 0.338905 0.042 Uiso 1 1 calc R U . . .
C13 C 0.76395(17) 0.63089(12) 0.43717(10) 0.0315(3) Uani 1 1 d . . . . .
C14 C 0.5049(2) 0.40545(19) 0.25279(11) 0.0498(5) Uani 1 1 d . . . . .
H14A H 0.435551 0.440682 0.224200 0.075 Uiso 1 1 calc R U . . .
H14B H 0.452384 0.328229 0.246037 0.075 Uiso 1 1 calc R U . . .
H14C H 0.588743 0.417835 0.230455 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8404(2) 0.74748(15) 0.42755(14) 0.0453(4) Uani 1 1 d . . . . .
H15A H 0.890051 0.747685 0.385783 0.068 Uiso 1 1 calc R U . . .
H15B H 0.914672 0.785784 0.479085 0.068 Uiso 1 1 calc R U . . .
H15C H 0.764967 0.783105 0.411672 0.068 Uiso 1 1 calc R U . . .
C16 C 0.88215(18) 0.57688(14) 0.46708(12) 0.0380(3) Uani 1 1 d . . . . .
H16A H 0.834962 0.506511 0.480427 0.057 Uiso 1 1 calc R U . . .
H16B H 0.959844 0.621664 0.515421 0.057 Uiso 1 1 calc R U . . .
H16C H 0.927354 0.567873 0.424560 0.057 Uiso 1 1 calc R U . . .
C17 C -0.05222(13) -0.00516(9) 0.10773(7) 0.01945(19) Uani 1 1 d . . . . .
C18 C -0.11591(13) -0.00781(10) 0.15922(7) 0.0217(2) Uani 1 1 d . . . . .
C19 C -0.19562(14) -0.01282(11) 0.21740(7) 0.0238(2) Uani 1 1 d . . . . .
C20 C -0.16394(16) 0.07751(14) 0.27398(8) 0.0327(3) Uani 1 1 d . . . . .
H20 H -0.086331 0.141926 0.275940 0.039 Uiso 1 1 calc R U . . .
C21 C -0.24783(19) 0.07127(18) 0.32707(9) 0.0419(4) Uani 1 1 d . . . . .
C22 C -0.36046(18) -0.02170(17) 0.32685(9) 0.0399(4) Uani 1 1 d . . . . .
H22 H -0.415677 -0.024934 0.364246 0.048 Uiso 1 1 calc R U . . .
C23 C -0.38974(16) -0.10964(14) 0.27031(9) 0.0329(3) Uani 1 1 d . . . . .
C24 C -0.30978(15) -0.10741(12) 0.21541(8) 0.0278(2) Uani 1 1 d . . . . .
H24 H -0.332215 -0.168986 0.177215 0.033 Uiso 1 1 calc R U . . .
C25 C 0.13633(14) 0.22759(10) 0.01530(8) 0.0237(2) Uani 1 1 d . . . . .
H25A H 0.141952 0.301702 0.032775 0.028 Uiso 1 1 calc R U . . .
H25B H 0.163533 0.226116 -0.035421 0.028 Uiso 1 1 calc R U . . .
C26 C 0.24321(14) 0.19246(10) 0.08037(8) 0.0237(2) Uani 1 1 d . . . . .
H26A H 0.347177 0.240319 0.090159 0.028 Uiso 1 1 calc R U . . .
H26B H 0.218084 0.196328 0.131601 0.028 Uiso 1 1 calc R U . . .
C27 C 0.32935(13) 0.03193(11) 0.10949(8) 0.0235(2) Uani 1 1 d . . . . .
C28 C 0.28716(14) -0.08708(11) 0.07431(9) 0.0264(2) Uani 1 1 d . . . . .
H28A H 0.295025 -0.089696 0.018714 0.032 Uiso 1 1 calc R U . . .
H28B H 0.364061 -0.114844 0.106647 0.032 Uiso 1 1 calc R U . . .
C29 C 0.13364(14) -0.16525(10) 0.07000(8) 0.0230(2) Uani 1 1 d . . . . .
H29 H 0.109336 -0.146930 0.120123 0.028 Uiso 1 1 calc R U . . .
C30 C 0.31478(16) 0.04379(12) 0.19452(8) 0.0281(2) Uani 1 1 d . . . . .
H30A H 0.208652 0.022243 0.191077 0.042 Uiso 1 1 calc R U . . .
H30B H 0.364393 0.118735 0.220299 0.042 Uiso 1 1 calc R U . . .
H30C H 0.361951 -0.001992 0.226735 0.042 Uiso 1 1 calc R U . . .
C31 C 0.49236(15) 0.08885(14) 0.11262(11) 0.0360(3) Uani 1 1 d . . . . .
H31A H 0.500993 0.082776 0.057839 0.054 Uiso 1 1 calc R U . . .
H31B H 0.557855 0.055312 0.147052 0.054 Uiso 1 1 calc R U . . .
H31C H 0.522097 0.164731 0.134967 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1379(2) -0.28003(12) 0.06592(10) 0.0364(3) Uani 1 1 d . . . . .
H32A H 0.039945 -0.329419 0.064146 0.055 Uiso 1 1 calc R U . . .
H32B H 0.214385 -0.285342 0.113865 0.055 Uiso 1 1 calc R U . . .
H32C H 0.162077 -0.298905 0.017124 0.055 Uiso 1 1 calc R U . . .
C33 C -0.1186(2) 0.37702(17) 0.19886(18) 0.0564(6) Uani 1 1 d . . . . .
C34 C 0.3041(3) 0.52673(18) 0.0167(2) 0.0753(9) Uani 1 1 d . . . . .
H34A H 0.280282 0.521256 0.067823 0.113 Uiso 1 1 calc R U . . .
H34B H 0.326055 0.462547 0.000694 0.113 Uiso 1 1 calc R U . . .
H34C H 0.218494 0.532757 -0.025367 0.113 Uiso 1 1 calc R U . . .
C35 C 0.4342(3) 0.62134(19) 0.02725(16) 0.0537(5) Uani 1 1 d . . . . .
H1 H 0.387(2) 0.4683(16) 0.3534(12) 0.029(5) Uiso 1 1 d . . . . .
H2 H 0.379(2) 0.3251(16) 0.5196(12) 0.031(5) Uiso 1 1 d . . . . .
H3 H 0.260(2) 0.0821(16) 0.0087(12) 0.030(5) Uiso 1 1 d . . . . .
H4 H 0.039(2) -0.1638(15) -0.0455(12) 0.025(4) Uiso 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
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
C1 Cr1 C1 180.00(6) 2_666 . ?
C1 Cr1 N1 87.77(5) 2_666 2_666 ?
C1 Cr1 N1 92.23(5) . 2_666 ?
C1 Cr1 N1 92.23(5) 2_666 . ?
C1 Cr1 N1 87.77(5) . . ?
N1 Cr1 N1 180.0 2_666 . ?
C1 Cr1 N2 83.89(5) 2_666 . ?
C1 Cr1 N2 96.11(5) . . ?
N1 Cr1 N2 95.32(5) 2_666 . ?
N1 Cr1 N2 84.68(5) . . ?
C1 Cr1 N2 96.11(5) 2_666 2_666 ?
C1 Cr1 N2 83.89(5) . 2_666 ?
N1 Cr1 N2 84.68(5) 2_666 2_666 ?
N1 Cr1 N2 95.32(5) . 2_666 ?
N2 Cr1 N2 180.00(6) . 2_666 ?
C17 Cr2 C17 180.00(6) 2 . ?
C17 Cr2 N4 87.51(5) 2 . ?
C17 Cr2 N4 92.49(5) . . ?
C17 Cr2 N4 92.49(5) 2 2 ?
C17 Cr2 N4 87.51(5) . 2 ?
N4 Cr2 N4 180.0 . 2 ?
C17 Cr2 N3 95.98(5) 2 2 ?
C17 Cr2 N3 84.02(5) . 2 ?
N4 Cr2 N3 84.93(4) . 2 ?
N4 Cr2 N3 95.07(4) 2 2 ?
C17 Cr2 N3 84.02(5) 2 . ?
C17 Cr2 N3 95.98(5) . . ?
N4 Cr2 N3 95.07(4) . . ?
N4 Cr2 N3 84.93(4) 2 . ?
N3 Cr2 N3 180.0 2 . ?
O3 S1 O2 114.56(10) . . ?
O3 S1 O1 115.63(10) . . ?
O2 S1 O1 115.20(9) . . ?
O3 S1 C33 103.17(12) . . ?
O2 S1 C33 103.49(11) . . ?
O1 S1 C33 102.20(10) . . ?
C10 N1 C11 114.84(11) . . ?
C10 N1 Cr1 105.95(8) . . ?
C11 N1 Cr1 115.45(9) . . ?
C10 N1 H1 106.8(15) . . ?
C11 N1 H1 106.0(15) . . ?
Cr1 N1 H1 107.3(14) . . ?
C9 N2 C13 116.75(12) . 2_666 ?
C9 N2 Cr1 105.70(9) . . ?
C13 N2 Cr1 122.37(9) 2_666 . ?
C9 N2 H2 105.0(13) . . ?
C13 N2 H2 107.9(13) 2_666 . ?
Cr1 N2 H2 95.9(13) . . ?
C26 N3 C27 116.12(10) . . ?
C26 N3 Cr2 105.58(7) . . ?
C27 N3 Cr2 121.98(8) . . ?
C26 N3 H3 106.6(13) . . ?
C27 N3 H3 104.0(13) . . ?
Cr2 N3 H3 100.4(13) . . ?
C25 N4 C29 114.90(10) 2 . ?
C25 N4 Cr2 105.83(7) 2 . ?
C29 N4 Cr2 114.67(8) . . ?
C25 N4 H4 105.4(13) 2 . ?
C29 N4 H4 110.9(13) . . ?
Cr2 N4 H4 104.1(13) . . ?
C2 C1 Cr1 166.12(12) . . ?
C1 C2 C3 176.84(14) . . ?
C4 C3 C8 119.81(11) . . ?
C4 C3 C2 119.66(12) . . ?
C8 C3 C2 120.52(12) . . ?
C5 C4 C3 119.03(12) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C6 C5 C4 122.54(13) . . ?
C6 C5 Cl1 118.29(10) . . ?
C4 C5 Cl1 119.14(11) . . ?
C7 C6 C5 117.17(12) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C7 C8 122.75(13) . . ?
C6 C7 Cl2 118.56(10) . . ?
C8 C7 Cl2 118.69(12) . . ?
C7 C8 C3 118.69(13) . . ?
C7 C8 H8 120.7 . . ?
C3 C8 H8 120.7 . . ?
N2 C9 C10 108.77(12) . . ?
N2 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
N2 C9 H9AB 109.9 . . ?
C10 C9 H9AB 109.9 . . ?
H9A C9 H9AB 108.3 . . ?
N1 C10 C9 108.30(12) . . ?
N1 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N1 C11 C14 110.70(14) . . ?
N1 C11 C12 109.09(12) . . ?
C14 C11 C12 109.70(14) . . ?
N1 C11 H11 109.1 . . ?
C14 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
C13 C12 C11 120.23(12) . . ?
C13 C12 H12A 107.3 . . ?
C11 C12 H12A 107.3 . . ?
C13 C12 H12B 107.3 . . ?
C11 C12 H12B 107.3 . . ?
H12A C12 H12B 106.9 . . ?
N2 C13 C16 111.40(12) 2_666 . ?
N2 C13 C12 108.31(12) 2_666 . ?
C16 C13 C12 111.33(14) . . ?
N2 C13 C15 108.16(13) 2_666 . ?
C16 C13 C15 109.76(14) . . ?
C12 C13 C15 107.76(14) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Cr2 164.23(10) . . ?
C17 C18 C19 177.94(14) . . ?
C24 C19 C20 119.98(12) . . ?
C24 C19 C18 119.55(13) . . ?
C20 C19 C18 120.43(13) . . ?
C21 C20 C19 118.90(15) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 122.25(17) . . ?
C22 C21 Cl3 118.30(12) . . ?
C20 C21 Cl3 119.41(15) . . ?
C23 C22 C21 117.71(13) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C22 C23 C24 122.33(15) . . ?
C22 C23 Cl4 118.39(11) . . ?
C24 C23 Cl4 119.26(14) . . ?
C23 C24 C19 118.82(14) . . ?
C23 C24 H24 120.6 . . ?
C19 C24 H24 120.6 . . ?
N4 C25 C26 108.26(10) 2 . ?
N4 C25 H25A 110.0 2 . ?
C26 C25 H25A 110.0 . . ?
N4 C25 H25B 110.0 2 . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
N3 C26 C25 108.45(10) . . ?
N3 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
N3 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
N3 C27 C30 111.22(10) . . ?
N3 C27 C31 108.62(11) . . ?
C30 C27 C31 109.57(12) . . ?
N3 C27 C28 108.20(10) . . ?
C30 C27 C28 111.29(11) . . ?
C31 C27 C28 107.84(11) . . ?
C29 C28 C27 119.20(10) . . ?
C29 C28 H28A 107.5 . . ?
C27 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
N4 C29 C32 111.81(11) . . ?
N4 C29 C28 109.13(10) . . ?
C32 C29 C28 109.91(11) . . ?
N4 C29 H29 108.6 . . ?
C32 C29 H29 108.6 . . ?
C28 C29 H29 108.6 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3 C33 F1 107.4(2) . . ?
F3 C33 F2 106.6(2) . . ?
F1 C33 F2 108.0(2) . . ?
F3 C33 S1 112.13(18) . . ?
F1 C33 S1 111.81(15) . . ?
F2 C33 S1 110.59(19) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C34 178.3(3) . . ?
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 C1 2.0745(13) 2_666 ?
Cr1 C1 2.0745(13) . ?
Cr1 N1 2.0815(12) 2_666 ?
Cr1 N1 2.0815(12) . ?
Cr1 N2 2.0910(13) . ?
Cr1 N2 2.0910(13) 2_666 ?
Cr2 C17 2.0731(12) 2 ?
Cr2 C17 2.0732(12) . ?
Cr2 N4 2.0774(11) . ?
Cr2 N4 2.0774(11) 2 ?
Cr2 N3 2.0949(11) 2 ?
Cr2 N3 2.0949(11) . ?
Cl1 C5 1.7381(15) . ?
Cl2 C7 1.7420(16) . ?
Cl3 C21 1.743(2) . ?
Cl4 C23 1.7349(17) . ?
S1 O3 1.4342(15) . ?
S1 O2 1.4353(13) . ?
S1 O1 1.4423(14) . ?
S1 C33 1.816(2) . ?
F1 C33 1.327(3) . ?
F2 C33 1.330(3) . ?
F3 C33 1.308(3) . ?
N1 C10 1.4814(19) . ?
N1 C11 1.4962(18) . ?
N1 H1 0.80(2) . ?
N2 C9 1.487(2) . ?
N2 C13 1.5062(19) 2_666 ?
N2 H2 0.89(2) . ?
N3 C26 1.4848(17) . ?
N3 C27 1.5073(16) . ?
N3 H3 0.89(2) . ?
N4 C25 1.4892(17) 2 ?
N4 C29 1.4931(16) . ?
N4 H4 0.861(19) . ?
N5 C35 1.136(3) . ?
C1 C2 1.2223(16) . ?
C2 C3 1.4394(16) . ?
C3 C4 1.3959(19) . ?
C3 C8 1.4039(19) . ?
C4 C5 1.3874(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(2) . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3867(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.509(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.532(2) . ?
C11 C12 1.545(2) . ?
C11 H11 1.0000 . ?
C12 C13 1.540(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.530(2) . ?
C13 C15 1.541(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.2220(16) . ?
C18 C19 1.4332(16) . ?
C19 C24 1.400(2) . ?
C19 C20 1.402(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.3898(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.5172(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C30 1.5276(19) . ?
C27 C31 1.5380(19) . ?
C27 C28 1.543(2) . ?
C28 C29 1.5326(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.5292(19) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.457(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 0.80(2) 2.32(2) 3.0373(18) 150.2(19) . yes
