#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306555.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_4306555
loop_
_publ_author_name
'David L. Grisenti'
'W. Walsh Thomas'
'Christopher R. Turlington'
'Matthew D. Newsom'
'Christopher J. Priedemann'
'Donald G. VanDerveer'
'Paul S. Wagenknecht'
_publ_contact_author_address
;
Department of Chemistry 
Furman University 
Greenville, SC, 29613
USA
;
_publ_contact_author_email       paul.wagenknecht@furman.edu
_publ_contact_author_name        'Paul S. Wagenknecht'
_publ_section_title
;
Emissive Chromium(III) Complexes with Substituted Arylethynyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11452
_journal_page_last               11454
_journal_paper_doi               10.1021/ic801376p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C27 H34 Cr F3 N4 O3 S'
_chemical_formula_weight         603.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-07-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   15.620(3)
_cell_length_b                   11.886(2)
_cell_length_c                   22.794(5)
_cell_measurement_reflns_used    10057
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.7498
_cell_measurement_theta_min      2.9094
_cell_volume                     4201.4(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC,2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC,2006)'
_computing_molecular_graphics    'SHELXTL 6.10 (Sheldrick,2008)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick,2008)'
_computing_structure_solution    'SHELXTL 6.10 (Sheldrick,2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
scan:
    Number of images: 260
               Slice: -40.0000 - 90.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 27.1095
              2theta: -0.0544
scan:
    Number of images: 220
               Slice: -30.0000 - 80.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 27.1095
              2theta: -0.0544

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_method       omega
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28914
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R., (1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0704
_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)+(0.0896P)²+3.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                5225
_reflns_number_total             7415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801376p_si_001.cif
_cod_data_source_block           pw5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        4201.7(15)
_cod_database_code               4306555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.33069(3) 0.99666(5) 0.16220(2) 0.0216(2) Uani 1 1 d . . .
N1 N 0.2918(2) 0.8477(3) 0.19581(14) 0.0311(7) Uani 1 1 d . . .
H1 H 0.3335 0.7969 0.1919 0.037 Uiso 1 1 calc R . .
N2 N 0.2517(2) 0.9514(3) 0.08615(14) 0.0333(8) Uani 1 1 d . . .
H2 H 0.2018 0.9893 0.0860 0.040 Uiso 1 1 calc R . .
N3 N 0.3688(2) 1.1471(3) 0.12737(15) 0.0340(8) Uani 1 1 d . . .
H3 H 0.3256 1.1964 0.1297 0.041 Uiso 1 1 calc R . .
N4 N 0.4098(2) 1.0442(3) 0.23738(14) 0.0336(8) Uani 1 1 d . . .
H4 H 0.4607 1.0092 0.2364 0.040 Uiso 1 1 calc R . .
C1 C 0.2144(3) 0.8116(4) 0.1561(2) 0.0411(10) Uani 1 1 d . . .
H1A H 0.1652 0.8549 0.1639 0.049 Uiso 1 1 calc R . .
H1B H 0.2026 0.7336 0.1626 0.049 Uiso 1 1 calc R . .
C2 C 0.2325(3) 0.8297(4) 0.0932(2) 0.0410(10) Uani 1 1 d . . .
H2A H 0.2808 0.7849 0.0851 0.049 Uiso 1 1 calc R . .
H2B H 0.1832 0.8082 0.0662 0.049 Uiso 1 1 calc R . .
C3 C 0.2862(3) 0.9766(4) 0.03000(17) 0.0445(11) Uani 1 1 d . . .
H3A H 0.2446 0.9547 -0.0024 0.053 Uiso 1 1 calc R . .
H3B H 0.3375 0.9333 0.0278 0.053 Uiso 1 1 calc R . .
C4 C 0.3068(3) 1.1003(4) 0.02433(19) 0.0512(13) Uani 1 1 d . . .
H4A H 0.2573 1.1430 0.0321 0.061 Uiso 1 1 calc R . .
H4B H 0.3160 1.1147 -0.0159 0.061 Uiso 1 1 calc R . .
C5 C 0.3847(3) 1.1440(4) 0.0644(2) 0.0492(13) Uani 1 1 d . . .
H5A H 0.4334 1.0964 0.0606 0.059 Uiso 1 1 calc R . .
H5B H 0.3985 1.2184 0.0521 0.059 Uiso 1 1 calc R . .
C6 C 0.4431(3) 1.1881(4) 0.1679(2) 0.0442(11) Uani 1 1 d . . .
H6A H 0.4514 1.2671 0.1619 0.053 Uiso 1 1 calc R . .
H6B H 0.4946 1.1492 0.1604 0.053 Uiso 1 1 calc R . .
C7 C 0.4250(3) 1.1668(4) 0.2303(2) 0.0419(10) Uani 1 1 d . . .
H7A H 0.4732 1.1906 0.2576 0.050 Uiso 1 1 calc R . .
H7B H 0.3752 1.2086 0.2384 0.050 Uiso 1 1 calc R . .
C8 C 0.3784(3) 1.0138(4) 0.29413(17) 0.0425(11) Uani 1 1 d . . .
H8A H 0.3275 1.0567 0.2986 0.051 Uiso 1 1 calc R . .
H8B H 0.4216 1.0334 0.3261 0.051 Uiso 1 1 calc R . .
C9 C 0.3580(3) 0.8904(4) 0.29793(18) 0.0456(12) Uani 1 1 d . . .
H9A H 0.3515 0.8732 0.3383 0.055 Uiso 1 1 calc R . .
H9B H 0.4068 0.8486 0.2878 0.055 Uiso 1 1 calc R . .
C10 C 0.2779(3) 0.8484(4) 0.25920(19) 0.0430(11) Uani 1 1 d . . .
H10A H 0.2644 0.7737 0.2711 0.052 Uiso 1 1 calc R . .
H10B H 0.2299 0.8962 0.2645 0.052 Uiso 1 1 calc R . .
C11 C 0.2284(2) 1.0832(3) 0.19174(15) 0.0263(8) Uani 1 1 d . . .
C12 C 0.1731(2) 1.1437(3) 0.20784(15) 0.0258(8) Uani 1 1 d . . .
C13 C 0.1106(2) 1.2208(3) 0.22754(15) 0.0254(8) Uani 1 1 d . . .
C14 C 0.0225(2) 1.1997(3) 0.21586(18) 0.0316(9) Uani 1 1 d . . .
H14 H 0.0027 1.1315 0.1962 0.038 Uiso 1 1 calc R . .
C15 C -0.0369(3) 1.2772(4) 0.23262(19) 0.0379(10) Uani 1 1 d . . .
H15 H -0.0976 1.2620 0.2244 0.046 Uiso 1 1 calc R . .
C16 C -0.0096(3) 1.3748(3) 0.26078(18) 0.0336(9) Uani 1 1 d . . .
H16 H -0.0507 1.4280 0.2722 0.040 Uiso 1 1 calc R . .
C17 C 0.0775(3) 1.3958(4) 0.27253(19) 0.0380(10) Uani 1 1 d . . .
H17 H 0.0967 1.4642 0.2923 0.046 Uiso 1 1 calc R . .
C18 C 0.1379(3) 1.3203(3) 0.25635(17) 0.0311(9) Uani 1 1 d . . .
H18 H 0.1983 1.3363 0.2649 0.037 Uiso 1 1 calc R . .
C19 C 0.4336(2) 0.9123(3) 0.13340(16) 0.0297(9) Uani 1 1 d . . .
C20 C 0.4915(2) 0.8520(3) 0.12050(16) 0.0280(8) Uani 1 1 d . . .
C21 C 0.5566(2) 0.7771(3) 0.10390(15) 0.0255(8) Uani 1 1 d . . .
C22 C 0.6434(2) 0.7889(3) 0.12785(16) 0.0285(8) Uani 1 1 d . . .
H22 H 0.6599 0.8486 0.1552 0.034 Uiso 1 1 calc R . .
C23 C 0.7050(3) 0.7147(4) 0.11204(18) 0.0350(9) Uani 1 1 d . . .
H23 H 0.7641 0.7231 0.1287 0.042 Uiso 1 1 calc R . .
C24 C 0.6821(3) 0.6285(4) 0.07252(18) 0.0350(9) Uani 1 1 d . . .
H24 H 0.7253 0.5778 0.0615 0.042 Uiso 1 1 calc R . .
C25 C 0.5975(3) 0.6155(4) 0.04896(18) 0.0378(10) Uani 1 1 d . . .
H25 H 0.5817 0.5553 0.0217 0.045 Uiso 1 1 calc R . .
C26 C 0.5348(3) 0.6891(3) 0.06442(17) 0.0333(9) Uani 1 1 d . . .
H26 H 0.4759 0.6794 0.0477 0.040 Uiso 1 1 calc R . .
Cr2 Cr 0.0000 0.5000 0.0000 0.0232(2) Uani 1 2 d S . .
N5 N 0.0652(2) 0.5062(3) 0.08463(14) 0.0345(8) Uani 1 1 d . . .
H5 H 0.1142 0.5447 0.0822 0.041 Uiso 1 1 calc R . .
N6 N 0.0526(2) 0.3416(3) -0.00398(15) 0.0354(8) Uani 1 1 d . . .
H6 H 0.0113 0.2919 0.0025 0.042 Uiso 1 1 calc R . .
C27 C 0.0904(3) 0.3888(4) 0.10003(19) 0.0450(11) Uani 1 1 d . . .
H27A H 0.0419 0.3483 0.1116 0.054 Uiso 1 1 calc R . .
H27B H 0.1355 0.3881 0.1325 0.054 Uiso 1 1 calc R . .
C28 C 0.1212(3) 0.3337(4) 0.0468(2) 0.0439(11) Uani 1 1 d . . .
H28A H 0.1725 0.3706 0.0373 0.053 Uiso 1 1 calc R . .
H28B H 0.1348 0.2562 0.0552 0.053 Uiso 1 1 calc R . .
C29 C 0.0825(3) 0.3120(4) -0.0613(2) 0.0428(11) Uani 1 1 d . . .
H29A H 0.1046 0.2366 -0.0592 0.051 Uiso 1 1 calc R . .
H29B H 0.1285 0.3616 -0.0686 0.051 Uiso 1 1 calc R . .
C30 C 0.0108(3) 0.3205(4) -0.1117(2) 0.0489(12) Uani 1 1 d . . .
H30A H 0.0297 0.2838 -0.1454 0.059 Uiso 1 1 calc R . .
H30B H -0.0377 0.2789 -0.1010 0.059 Uiso 1 1 calc R . .
C31 C -0.0199(3) 0.4366(4) -0.13031(17) 0.0437(11) Uani 1 1 d . . .
H31A H 0.0287 0.4813 -0.1381 0.052 Uiso 1 1 calc R . .
H31B H -0.0584 0.4313 -0.1664 0.052 Uiso 1 1 calc R . .
C32 C -0.1054(2) 0.4226(3) 0.03029(16) 0.0295(8) Uani 1 1 d . . .
C33 C -0.1612(2) 0.3622(3) 0.04651(15) 0.0274(8) Uani 1 1 d . . .
C34 C -0.2232(2) 0.2860(3) 0.06650(15) 0.0274(8) Uani 1 1 d . . .
C35 C -0.1964(3) 0.1993(4) 0.10552(19) 0.0424(11) Uani 1 1 d . . .
H35 H -0.1363 0.1921 0.1198 0.051 Uiso 1 1 calc R . .
C36 C -0.2548(3) 0.1233(4) 0.1242(2) 0.0463(11) Uani 1 1 d . . .
H36 H -0.2351 0.0643 0.1513 0.056 Uiso 1 1 calc R . .
C37 C -0.3408(3) 0.1326(4) 0.10386(19) 0.0388(10) Uani 1 1 d . . .
H37 H -0.3812 0.0793 0.1162 0.047 Uiso 1 1 calc R . .
C38 C -0.3695(3) 0.2184(4) 0.06564(19) 0.0367(10) Uani 1 1 d . . .
H38 H -0.4299 0.2252 0.0521 0.044 Uiso 1 1 calc R . .
C39 C -0.3113(2) 0.2953(3) 0.04670(17) 0.0313(9) Uani 1 1 d . . .
H39 H -0.3316 0.3547 0.0200 0.038 Uiso 1 1 calc R . .
S1 S 0.33994(9) 0.52532(11) 0.20189(6) 0.0532(4) Uani 1 1 d . . .
F1 F 0.3046(2) 0.3868(3) 0.11426(17) 0.0770(10) Uani 1 1 d . . .
F2 F 0.4213(2) 0.4773(3) 0.11145(16) 0.0739(9) Uani 1 1 d . . .
F3 F 0.2987(3) 0.5595(3) 0.08936(16) 0.0956(13) Uani 1 1 d . . .
O1 O 0.3826(2) 0.6324(3) 0.20622(18) 0.0617(10) Uani 1 1 d . . .
O2 O 0.2501(3) 0.5324(4) 0.2078(2) 0.0852(14) Uani 1 1 d . . .
O3 O 0.3891(3) 0.4386(3) 0.23387(17) 0.0825(14) Uani 1 1 d . . .
C40 C 0.3396(3) 0.4869(4) 0.1276(2) 0.0425(11) Uani 1 1 d . . .
S2 S -0.01115(18) 0.0020(2) 0.01429(11) 0.0404(7) Uani 0.50 1 d P . .
O5 O -0.0968(4) -0.0421(6) 0.0080(3) 0.0583(18) Uani 0.50 1 d P . .
O6 O -0.0046(8) 0.1182(7) 0.0233(4) 0.105(4) Uani 0.50 1 d P . .
O7 O 0.0490(5) -0.0719(8) 0.0479(4) 0.077(3) Uani 0.50 1 d P . .
F4 F -0.0121(4) 0.1235(6) 0.0770(3) 0.0757(18) Uiso 0.50 1 d P . .
F5 F -0.0947(4) -0.0194(5) 0.0659(3) 0.0540(14) Uani 0.50 1 d P . .
F6 F 0.0360(4) -0.0396(7) 0.0988(3) 0.084(2) Uani 0.50 1 d P . .
C41 C -0.0158(6) 0.0145(8) 0.0603(5) 0.044(2) Uani 0.50 1 d 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'
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'
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 C19 88.62(14) . . ?
N1 Cr1 N4 95.77(14) . . ?
C19 Cr1 N4 89.19(14) . . ?
N1 Cr1 N3 179.29(14) . . ?
C19 Cr1 N3 91.57(14) . . ?
N4 Cr1 N3 84.92(14) . . ?
N1 Cr1 N2 85.12(14) . . ?
C19 Cr1 N2 90.92(14) . . ?
N4 Cr1 N2 179.11(13) . . ?
N3 Cr1 N2 94.19(14) . . ?
N1 Cr1 C11 91.88(14) . . ?
C19 Cr1 C11 179.19(15) . . ?
N4 Cr1 C11 90.13(14) . . ?
N3 Cr1 C11 87.93(14) . . ?
N2 Cr1 C11 89.76(13) . . ?
C1 N1 C10 113.1(3) . . ?
C1 N1 Cr1 106.2(2) . . ?
C10 N1 Cr1 116.2(3) . . ?
C1 N1 H1 107.0 . . ?
C10 N1 H1 107.0 . . ?
Cr1 N1 H1 107.0 . . ?
C3 N2 C2 113.0(3) . . ?
C3 N2 Cr1 115.4(3) . . ?
C2 N2 Cr1 105.6(2) . . ?
C3 N2 H2 107.5 . . ?
C2 N2 H2 107.5 . . ?
Cr1 N2 H2 107.5 . . ?
C6 N3 C5 113.7(3) . . ?
C6 N3 Cr1 106.6(3) . . ?
C5 N3 Cr1 115.9(3) . . ?
C6 N3 H3 106.7 . . ?
C5 N3 H3 106.7 . . ?
Cr1 N3 H3 106.7 . . ?
C8 N4 C7 114.0(3) . . ?
C8 N4 Cr1 115.5(3) . . ?
C7 N4 Cr1 105.4(2) . . ?
C8 N4 H4 107.2 . . ?
C7 N4 H4 107.2 . . ?
Cr1 N4 H4 107.2 . . ?
N1 C1 C2 107.9(3) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 107.7(3) . . ?
N2 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N2 C3 C4 112.0(3) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 116.3(4) . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
N3 C5 C4 111.9(4) . . ?
N3 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N3 C6 C7 108.3(3) . . ?
N3 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
N3 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N4 C7 C6 108.5(3) . . ?
N4 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N4 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N4 C8 C9 112.5(3) . . ?
N4 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 116.8(4) . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
N1 C10 C9 111.1(3) . . ?
N1 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 Cr1 173.4(3) . . ?
C11 C12 C13 176.8(4) . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 C12 120.9(3) . . ?
C18 C13 C12 120.2(3) . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 Cr1 172.3(3) . . ?
C19 C20 C21 177.1(4) . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 C20 120.6(3) . . ?
C22 C21 C20 121.0(3) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
N6 Cr2 N6 180.0 . 3_565 ?
N6 Cr2 N5 85.38(14) . . ?
N6 Cr2 N5 94.62(14) 3_565 . ?
N6 Cr2 N5 94.62(14) . 3_565 ?
N6 Cr2 N5 85.38(14) 3_565 3_565 ?
N5 Cr2 N5 180.0 . 3_565 ?
N6 Cr2 C32 93.09(14) . 3_565 ?
N6 Cr2 C32 86.91(14) 3_565 3_565 ?
N5 Cr2 C32 88.45(14) . 3_565 ?
N5 Cr2 C32 91.55(14) 3_565 3_565 ?
N6 Cr2 C32 86.91(14) . . ?
N6 Cr2 C32 93.09(14) 3_565 . ?
N5 Cr2 C32 91.55(14) . . ?
N5 Cr2 C32 88.45(14) 3_565 . ?
C32 Cr2 C32 180.0(3) 3_565 . ?
C27 N5 C31 113.5(3) . 3_565 ?
C27 N5 Cr2 105.9(3) . . ?
C31 N5 Cr2 116.5(3) 3_565 . ?
C27 N5 H5 106.8 . . ?
C31 N5 H5 106.8 3_565 . ?
Cr2 N5 H5 106.8 . . ?
C29 N6 C28 113.5(3) . . ?
C29 N6 Cr2 115.2(3) . . ?
C28 N6 Cr2 106.2(3) . . ?
C29 N6 H6 107.2 . . ?
C28 N6 H6 107.2 . . ?
Cr2 N6 H6 107.2 . . ?
N5 C27 C28 108.7(3) . . ?
N5 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
N5 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
N6 C28 C27 109.2(4) . . ?
N6 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N6 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N6 C29 C30 111.9(4) . . ?
N6 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N6 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 117.3(4) . . ?
C31 C30 H30A 108.0 . . ?
C29 C30 H30A 108.0 . . ?
C31 C30 H30B 108.0 . . ?
C29 C30 H30B 108.0 . . ?
H30A C30 H30B 107.2 . . ?
N5 C31 C30 112.5(3) 3_565 . ?
N5 C31 H31A 109.1 3_565 . ?
C30 C31 H31A 109.1 . . ?
N5 C31 H31B 109.1 3_565 . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 Cr2 170.3(3) . . ?
C32 C33 C34 176.6(4) . . ?
C35 C34 C39 118.2(4) . . ?
C35 C34 C33 120.4(4) . . ?
C39 C34 C33 121.4(3) . . ?
C36 C35 C34 121.3(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.3(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 120.3(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
O2 S1 O3 117.9(3) . . ?
O2 S1 O1 113.3(2) . . ?
O3 S1 O1 112.7(3) . . ?
O2 S1 C40 102.5(3) . . ?
O3 S1 C40 104.1(2) . . ?
O1 S1 C40 104.2(2) . . ?
F1 C40 F3 106.2(4) . . ?
F1 C40 F2 103.5(4) . . ?
F3 C40 F2 105.4(4) . . ?
F1 C40 S1 114.1(4) . . ?
F3 C40 S1 114.1(3) . . ?
F2 C40 S1 112.6(3) . . ?
S2 S2 C41 157.1(8) 3 . ?
S2 S2 O6 98.8(5) 3 . ?
C41 S2 O6 74.4(6) . . ?
S2 S2 O5 113.7(6) 3 . ?
C41 S2 O5 88.7(6) . . ?
O6 S2 O5 115.4(6) . . ?
S2 S2 O7 94.6(5) 3 . ?
C41 S2 O7 71.3(6) . . ?
O6 S2 O7 119.6(7) . . ?
O5 S2 O7 111.9(5) . . ?
S2 S2 O7 58.2(5) 3 3 ?
C41 S2 O7 134.2(6) . 3 ?
O6 S2 O7 69.5(6) . 3 ?
O5 S2 O7 82.3(4) . 3 ?
O7 S2 O7 152.7(2) . 3 ?
S2 S2 O6 54.4(4) 3 3 ?
C41 S2 O6 129.9(6) . 3 ?
O6 S2 O6 153.2(2) . 3 ?
O5 S2 O6 80.2(5) . 3 ?
O7 S2 O6 68.3(6) . 3 ?
O7 S2 O6 92.7(5) 3 3 ?
S2 S2 C41 13.3(5) 3 3 ?
C41 S2 C41 170.4(3) . 3 ?
O6 S2 C41 103.0(5) . 3 ?
O5 S2 C41 100.7(5) . 3 ?
O7 S2 C41 102.9(5) . 3 ?
O7 S2 C41 50.3(4) 3 3 ?
O6 S2 C41 51.0(4) 3 3 ?
S2 S2 F5 159.0(5) 3 . ?
C41 S2 F5 43.2(6) . . ?
O6 S2 F5 94.9(4) . . ?
O5 S2 F5 45.6(3) . . ?
O7 S2 F5 92.4(4) . . ?
O7 S2 F5 113.2(4) 3 . ?
O6 S2 F5 110.8(4) 3 . ?
C41 S2 F5 146.2(4) 3 . ?
S2 S2 O5 44.1(4) 3 3 ?
C41 S2 O5 113.4(6) . 3 ?
O6 S2 O5 74.7(5) . 3 ?
O5 S2 O5 157.8(2) . 3 ?
O7 S2 O5 75.5(4) . 3 ?
O7 S2 O5 83.3(4) 3 3 ?
O6 S2 O5 83.6(4) 3 3 ?
C41 S2 O5 57.1(4) 3 3 ?
F5 S2 O5 156.6(3) . 3 ?
S2 S2 F4 132.5(5) 3 . ?
C41 S2 F4 37.4(5) . . ?
O6 S2 F4 37.0(4) . . ?
O5 S2 F4 104.3(4) . . ?
O7 S2 F4 96.8(5) . . ?
O7 S2 F4 102.1(4) 3 . ?
O6 S2 F4 164.9(5) 3 . ?
C41 S2 F4 139.4(4) 3 . ?
F5 S2 F4 65.9(3) . . ?
O5 S2 F4 95.2(3) 3 . ?
S2 S2 F6 129.1(5) 3 . ?
C41 S2 F6 33.6(5) . . ?
O6 S2 F6 95.1(5) . . ?
O5 S2 F6 103.5(4) . . ?
O7 S2 F6 37.8(4) . . ?
O7 S2 F6 164.5(5) 3 . ?
O6 S2 F6 102.4(5) 3 . ?
C41 S2 F6 139.7(4) 3 . ?
F5 S2 F6 64.8(3) . . ?
O5 S2 F6 94.7(3) 3 . ?
F4 S2 F6 62.6(3) . . ?
F5 O5 S2 85.1(5) . . ?
F5 O5 C41 47.8(5) . . ?
S2 O5 C41 37.3(4) . . ?
F5 O5 S2 107.3(5) . 3 ?
S2 O5 S2 22.2(2) . 3 ?
C41 O5 S2 59.5(4) . 3 ?
F4 O6 S2 100.4(7) . . ?
F4 O6 C41 57.5(6) . . ?
S2 O6 C41 42.9(5) . . ?
F4 O6 S2 125.1(7) . 3 ?
S2 O6 S2 26.8(2) . 3 ?
C41 O6 S2 68.3(5) . 3 ?
F4 O6 O7 147.4(9) . 3 ?
S2 O6 O7 63.0(5) . 3 ?
C41 O6 O7 101.5(7) . 3 ?
S2 O6 O7 48.9(4) 3 3 ?
F6 O7 S2 97.9(7) . . ?
F6 O7 C41 55.1(6) . . ?
S2 O7 C41 42.8(5) . . ?
F6 O7 S2 123.0(7) . 3 ?
S2 O7 S2 27.3(2) . 3 ?
C41 O7 S2 69.1(6) . 3 ?
F6 O7 O6 147.9(7) . 3 ?
S2 O7 O6 62.8(4) . 3 ?
C41 O7 O6 100.8(7) . 3 ?
S2 O7 O6 47.5(4) 3 3 ?
O6 F4 C41 71.4(7) . . ?
O6 F4 S2 42.6(4) . . ?
C41 F4 S2 28.8(5) . . ?
C41 F5 O5 83.2(6) . . ?
C41 F5 S2 33.8(5) . . ?
O5 F5 S2 49.3(3) . . ?
O7 F6 C41 71.6(7) . . ?
O7 F6 S2 44.3(4) . . ?
C41 F6 S2 27.3(5) . . ?
S2 C41 F6 119.1(9) . . ?
S2 C41 F5 103.0(8) . . ?
F6 C41 F5 107.5(9) . . ?
S2 C41 F4 113.8(9) . . ?
F6 C41 F4 106.6(9) . . ?
F5 C41 F4 106.0(8) . . ?
S2 C41 O7 65.9(6) . . ?
F6 C41 O7 53.3(5) . . ?
F5 C41 O7 118.1(8) . . ?
F4 C41 O7 135.0(9) . . ?
S2 C41 O6 62.7(6) . . ?
F6 C41 O6 132.8(10) . . ?
F5 C41 O6 118.2(9) . . ?
F4 C41 O6 51.1(5) . . ?
O7 C41 O6 109.1(9) . . ?
S2 C41 O5 53.9(5) . . ?
F6 C41 O5 127.5(8) . . ?
F5 C41 O5 49.1(5) . . ?
F4 C41 O5 124.0(7) . . ?
O7 C41 O5 93.2(7) . . ?
O6 C41 O5 93.1(7) . . ?
S2 C41 S2 9.6(3) . 3 ?
F6 C41 S2 112.8(7) . 3 ?
F5 C41 S2 112.4(7) . 3 ?
F4 C41 S2 111.2(8) . 3 ?
O7 C41 S2 60.5(5) . 3 ?
O6 C41 S2 60.6(5) . 3 ?
O5 C41 S2 63.4(4) . 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 N1 2.050(3) . ?
Cr1 C19 2.067(4) . ?
Cr1 N4 2.068(3) . ?
Cr1 N3 2.072(3) . ?
Cr1 N2 2.075(3) . ?
Cr1 C11 2.079(4) . ?
N1 C1 1.484(5) . ?
N1 C10 1.486(5) . ?
N1 H1 0.9000 . ?
N2 C3 1.477(5) . ?
N2 C2 1.490(6) . ?
N2 H2 0.9000 . ?
N3 C6 1.477(6) . ?
N3 C5 1.486(5) . ?
N3 H3 0.9000 . ?
N4 C8 1.482(5) . ?
N4 C7 1.489(6) . ?
N4 H4 0.9000 . ?
C1 C2 1.509(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C4 1.514(7) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 C5 1.523(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C6 C7 1.505(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 C9 1.505(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C9 C10 1.526(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C11 C12 1.214(5) . ?
C12 C13 1.449(5) . ?
C13 C14 1.393(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9600 . ?
C15 C16 1.369(6) . ?
C15 H15 0.9600 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9600 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9600 . ?
C18 H18 0.9600 . ?
C19 C20 1.218(5) . ?
C20 C21 1.436(5) . ?
C21 C26 1.394(6) . ?
C21 C22 1.406(5) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9600 . ?
C23 C24 1.383(6) . ?
C23 H23 0.9600 . ?
C24 C25 1.373(6) . ?
C24 H24 0.9600 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9600 . ?
C26 H26 0.9600 . ?
Cr2 N6 2.061(3) . ?
Cr2 N6 2.061(3) 3_565 ?
Cr2 N5 2.072(3) . ?
Cr2 N5 2.072(3) 3_565 ?
Cr2 C32 2.076(4) 3_565 ?
Cr2 C32 2.076(4) . ?
N5 C27 1.481(6) . ?
N5 C31 1.491(5) 3_565 ?
N5 H5 0.9000 . ?
N6 C29 1.480(5) . ?
N6 C28 1.483(6) . ?
N6 H6 0.9000 . ?
C27 C28 1.508(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C29 C30 1.508(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C30 C31 1.505(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C31 N5 1.491(5) 3_565 ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C32 C33 1.219(5) . ?
C33 C34 1.440(5) . ?
C34 C35 1.392(6) . ?
C34 C39 1.400(5) . ?
C35 C36 1.387(6) . ?
C35 H35 0.9600 . ?
C36 C37 1.372(6) . ?
C36 H36 0.9600 . ?
C37 C38 1.381(6) . ?
C37 H37 0.9600 . ?
C38 C39 1.394(6) . ?
C38 H38 0.9600 . ?
C39 H39 0.9600 . ?
S1 O2 1.428(4) . ?
S1 O3 1.432(4) . ?
S1 O1 1.434(4) . ?
S1 C40 1.753(5) . ?
F1 C40 1.329(5) . ?
F2 C40 1.375(6) . ?
F3 C40 1.334(5) . ?
S2 S2 0.776(4) 3 ?
S2 C41 1.071(11) . ?
S2 O6 1.398(8) . ?
S2 O5 1.428(7) . ?
S2 O7 1.438(8) . ?
S2 O7 1.688(8) 3 ?
S2 O6 1.699(8) 3 ?
S2 C41 1.811(12) 3 ?
S2 F5 1.876(6) . ?
S2 O5 1.879(7) 3 ?
S2 F4 2.033(8) . ?
S2 F6 2.039(7) . ?
O5 F5 1.344(9) . ?
O5 C41 1.766(12) . ?
O5 S2 1.879(7) 3 ?
O6 F4 1.244(10) . ?
O6 C41 1.516(13) . ?
O6 S2 1.699(8) 3 ?
O6 O7 1.775(13) 3 ?
O7 F6 1.261(10) . ?
O7 C41 1.492(13) . ?
O7 S2 1.688(8) 3 ?
O7 O6 1.775(13) 3 ?
F4 C41 1.349(11) . ?
F5 C41 1.317(11) . ?
F6 C41 1.291(11) . ?
C41 S2 1.811(12) 3 ?
