#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:30:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179848 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/44/7014477.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_7014477
loop_
_publ_author_name
'Alonso, Pablo J.'
'Arauzo, Ana B.'
'García-Monforte, M Angeles'
'García-Rubio, Inés'
'Martín, Antonio'
'Menjón, Babil'
'Rillo, Conrado'
_publ_section_title
;
 Synthesis, characterisation and magnetic properties of octahedral
 chromium(III) compounds with six C-donor ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              853
_journal_page_last               861
_journal_paper_doi               10.1039/c0dt00891e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C51 H56 Cl2 Cr F20 N3'
_chemical_formula_weight         1213.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.079(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0188(19)
_cell_length_b                   19.074(3)
_cell_length_c                   20.581(3)
_cell_measurement_reflns_used    872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      5.0
_cell_volume                     5499.6(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14925
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+3.3117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                6950
_reflns_number_total             8005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00891E.TXT
_cod_data_source_block           2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        5499.8(12)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7014477
loop_
_symmetry_equiv_pos_as_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'
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
Cr Cr 0.10454(5) -0.12348(4) -0.06758(4) 0.01622(18) Uani 1 1 d . . .
F2 F 0.0945(2) 0.04625(16) -0.03141(15) 0.0293(8) Uani 1 1 d . . .
F3 F -0.0025(3) 0.12004(17) 0.05325(18) 0.0389(9) Uani 1 1 d . . .
F4 F -0.1355(3) 0.0585(2) 0.12639(17) 0.0428(10) Uani 1 1 d . . .
F5 F -0.1736(2) -0.0817(2) 0.11062(18) 0.0404(9) Uani 1 1 d . . .
F6 F -0.0783(2) -0.15742(17) 0.02757(15) 0.0291(8) Uani 1 1 d . . .
F8 F 0.0283(2) -0.28867(16) -0.08477(15) 0.0275(7) Uani 1 1 d . . .
F9 F -0.1235(2) -0.34599(16) -0.14466(17) 0.0347(8) Uani 1 1 d . . .
F10 F -0.2584(2) -0.26490(19) -0.20641(16) 0.0366(9) Uani 1 1 d . . .
F11 F -0.2380(2) -0.12354(18) -0.20697(15) 0.0317(8) Uani 1 1 d . . .
F12 F -0.0920(2) -0.06257(15) -0.14308(16) 0.0256(7) Uani 1 1 d . . .
F14 F 0.3012(2) -0.21913(16) -0.04046(14) 0.0267(7) Uani 1 1 d . . .
F15 F 0.4055(2) -0.30126(17) -0.11374(16) 0.0315(8) Uani 1 1 d . . .
F16 F 0.3530(3) -0.32434(19) -0.24087(17) 0.0402(9) Uani 1 1 d . . .
F17 F 0.1956(2) -0.26030(18) -0.29331(16) 0.0347(8) Uani 1 1 d . . .
F18 F 0.0939(2) -0.17316(17) -0.22330(14) 0.0270(7) Uani 1 1 d . . .
F20 F 0.2950(2) -0.04346(17) -0.12579(14) 0.0249(7) Uani 1 1 d . . .
F21 F 0.4446(2) 0.02174(16) -0.07210(17) 0.0306(8) Uani 1 1 d . . .
F22 F 0.4726(2) 0.02546(19) 0.05935(18) 0.0396(9) Uani 1 1 d . . .
F23 F 0.3398(3) -0.03280(19) 0.13640(15) 0.0391(9) Uani 1 1 d . . .
F24 F 0.1859(2) -0.09401(17) 0.08502(15) 0.0302(8) Uani 1 1 d . . .
N1 N 0.1156(3) -0.2373(2) 0.0469(2) 0.0218(10) Uani 1 1 d . A .
N2 N 0.1034(3) -0.0158(3) -0.1868(2) 0.0245(11) Uani 1 1 d . . .
C1 C 0.0162(4) -0.0609(3) -0.0062(2) 0.0197(12) Uani 1 1 d . . .
C2 C 0.0294(4) 0.0108(3) 0.0029(3) 0.0223(12) Uani 1 1 d . . .
C3 C -0.0199(4) 0.0506(3) 0.0466(3) 0.0261(13) Uani 1 1 d . . .
C4 C -0.0872(4) 0.0197(3) 0.0836(3) 0.0299(14) Uani 1 1 d . . .
C5 C -0.1044(4) -0.0498(3) 0.0750(3) 0.0252(13) Uani 1 1 d . . .
C6 C -0.0545(4) -0.0880(3) 0.0314(3) 0.0224(12) Uani 1 1 d . . .
C7 C -0.0212(4) -0.1718(3) -0.1100(3) 0.0195(12) Uani 1 1 d . . .
C8 C -0.0359(4) -0.2436(3) -0.1133(3) 0.0230(12) Uani 1 1 d . . .
C9 C -0.1142(4) -0.2759(3) -0.1447(3) 0.0249(13) Uani 1 1 d . . .
C10 C -0.1821(4) -0.2352(3) -0.1757(3) 0.0236(13) Uani 1 1 d . . .
C11 C -0.1711(4) -0.1633(3) -0.1750(3) 0.0237(12) Uani 1 1 d . . .
C12 C -0.0934(4) -0.1349(3) -0.1418(3) 0.0203(12) Uani 1 1 d . . .
C13 C 0.1901(4) -0.1901(3) -0.1268(3) 0.0172(11) Uani 1 1 d . . .
C14 C 0.2710(4) -0.2252(3) -0.1036(3) 0.0211(12) Uani 1 1 d . . .
C15 C 0.3260(4) -0.2694(3) -0.1406(3) 0.0205(12) Uani 1 1 d . . .
C16 C 0.3006(4) -0.2811(3) -0.2050(3) 0.0238(13) Uani 1 1 d . . .
C17 C 0.2215(4) -0.2487(3) -0.2301(3) 0.0269(13) Uani 1 1 d . . .
C18 C 0.1698(4) -0.2037(3) -0.1924(3) 0.0216(12) Uani 1 1 d . . .
C19 C 0.2291(4) -0.0731(3) -0.0240(2) 0.0180(11) Uani 1 1 d . . .
C20 C 0.3000(4) -0.0428(3) -0.0600(2) 0.0189(12) Uani 1 1 d . . .
C21 C 0.3800(4) -0.0093(3) -0.0340(3) 0.0223(12) Uani 1 1 d . . .
C22 C 0.3942(4) -0.0055(3) 0.0327(3) 0.0272(13) Uani 1 1 d . . .
C23 C 0.3266(4) -0.0348(3) 0.0715(3) 0.0251(13) Uani 1 1 d . . .
C24 C 0.2482(4) -0.0670(3) 0.0427(3) 0.0202(12) Uani 1 1 d . . .
C25 C 0.1120(4) -0.1977(3) 0.0051(3) 0.0194(12) Uani 1 1 d . . .
C26 C 0.1134(4) -0.2851(3) 0.1012(3) 0.0254(13) Uani 1 1 d D . .
C27 C 0.1547(16) -0.2511(11) 0.1615(7) 0.079(8) Uani 0.50 1 d PD A 1
H27A H 0.2200 -0.2356 0.1539 0.118 Uiso 0.50 1 calc PR A 1
H27B H 0.1556 -0.2850 0.1974 0.118 Uiso 0.50 1 calc PR A 1
H27C H 0.1156 -0.2106 0.1727 0.118 Uiso 0.50 1 calc PR A 1
C28 C 0.0134(9) -0.3109(12) 0.1072(14) 0.043(6) Uani 0.50 1 d PD A 1
H28A H -0.0075 -0.3344 0.0668 0.065 Uiso 0.50 1 calc PR A 1
H28B H -0.0288 -0.2712 0.1153 0.065 Uiso 0.50 1 calc PR A 1
H28C H 0.0111 -0.3441 0.1434 0.065 Uiso 0.50 1 calc PR A 1
C29 C 0.1775(15) -0.3421(8) 0.0777(9) 0.074(7) Uani 0.50 1 d PD A 1
H29A H 0.1485 -0.3636 0.0385 0.111 Uiso 0.50 1 calc PR A 1
H29B H 0.1862 -0.3778 0.1116 0.111 Uiso 0.50 1 calc PR A 1
H29C H 0.2396 -0.3221 0.0676 0.111 Uiso 0.50 1 calc PR A 1
C27' C 0.0881(18) -0.2389(9) 0.1575(7) 0.079(8) Uani 0.50 1 d PD A 2
H27D H 0.1393 -0.2048 0.1660 0.119 Uiso 0.50 1 calc PR A 2
H27E H 0.0800 -0.2679 0.1963 0.119 Uiso 0.50 1 calc PR A 2
H27F H 0.0284 -0.2140 0.1468 0.119 Uiso 0.50 1 calc PR A 2
C28' C 0.0316(13) -0.3347(12) 0.0921(15) 0.054(8) Uani 0.50 1 d PD A 2
H28D H -0.0270 -0.3083 0.0820 0.082 Uiso 0.50 1 calc PR A 2
H28E H 0.0240 -0.3617 0.1321 0.082 Uiso 0.50 1 calc PR A 2
H28F H 0.0441 -0.3668 0.0562 0.082 Uiso 0.50 1 calc PR A 2
C29' C 0.2078(10) -0.3199(12) 0.1156(10) 0.078(7) Uani 0.50 1 d PD A 2
H29D H 0.2572 -0.2841 0.1223 0.116 Uiso 0.50 1 calc PR A 2
H29E H 0.2239 -0.3498 0.0788 0.116 Uiso 0.50 1 calc PR A 2
H29F H 0.2038 -0.3486 0.1549 0.116 Uiso 0.50 1 calc PR A 2
C30 C 0.1023(4) -0.0513(3) -0.1426(3) 0.0186(11) Uani 1 1 d . . .
C31 C 0.1103(4) 0.0239(3) -0.2471(3) 0.0453(19) Uani 1 1 d D . .
C32 C 0.1259(7) -0.0287(4) -0.3019(4) 0.069(3) Uani 1 1 d D . .
H32A H 0.0692 -0.0584 -0.3078 0.104 Uiso 1 1 calc R . .
H32B H 0.1815 -0.0580 -0.2908 0.104 Uiso 1 1 calc R . .
H32C H 0.1368 -0.0033 -0.3424 0.104 Uiso 1 1 calc R . .
C33 C 0.0175(6) 0.0578(5) -0.2610(5) 0.088(3) Uani 1 1 d D . .
H33A H 0.0051 0.0923 -0.2270 0.132 Uiso 1 1 calc R . .
H33B H -0.0331 0.0223 -0.2621 0.132 Uiso 1 1 calc R . .
H33C H 0.0186 0.0815 -0.3033 0.132 Uiso 1 1 calc R . .
C34 C 0.1977(5) 0.0687(4) -0.2406(3) 0.0468(19) Uani 1 1 d D . .
H34A H 0.1888 0.1042 -0.2069 0.070 Uiso 1 1 calc R . .
H34B H 0.2085 0.0920 -0.2822 0.070 Uiso 1 1 calc R . .
H34C H 0.2529 0.0394 -0.2285 0.070 Uiso 1 1 calc R . .
N3 N 0.6074(3) -0.1703(2) -0.0320(2) 0.0167(10) Uani 1 1 d . . .
C35 C 0.5853(4) -0.1794(3) -0.1046(2) 0.0194(12) Uani 1 1 d . . .
H35A H 0.6447 -0.1708 -0.1279 0.023 Uiso 1 1 calc R . .
H35B H 0.5668 -0.2288 -0.1125 0.023 Uiso 1 1 calc R . .
C36 C 0.5079(4) -0.1329(3) -0.1342(3) 0.0228(12) Uani 1 1 d . . .
H36A H 0.5243 -0.0831 -0.1262 0.027 Uiso 1 1 calc R . .
H36B H 0.4466 -0.1429 -0.1136 0.027 Uiso 1 1 calc R . .
C37 C 0.4972(4) -0.1458(3) -0.2067(3) 0.0254(13) Uani 1 1 d . . .
H37A H 0.4864 -0.1965 -0.2144 0.030 Uiso 1 1 calc R . .
H37B H 0.5574 -0.1328 -0.2273 0.030 Uiso 1 1 calc R . .
C38 C 0.4154(4) -0.1048(3) -0.2389(3) 0.0332(15) Uani 1 1 d . . .
H38A H 0.4118 -0.1152 -0.2855 0.050 Uiso 1 1 calc R . .
H38B H 0.4264 -0.0544 -0.2325 0.050 Uiso 1 1 calc R . .
H38C H 0.3553 -0.1181 -0.2194 0.050 Uiso 1 1 calc R . .
C39 C 0.6284(4) -0.0945(3) -0.0151(3) 0.0224(12) Uani 1 1 d . . .
H39A H 0.5678 -0.0680 -0.0195 0.027 Uiso 1 1 calc R . .
H39B H 0.6496 -0.0924 0.0313 0.027 Uiso 1 1 calc R . .
C40 C 0.7018(4) -0.0570(3) -0.0541(3) 0.0227(12) Uani 1 1 d . . .
H40A H 0.6836 -0.0593 -0.1010 0.027 Uiso 1 1 calc R . .
H40B H 0.7649 -0.0796 -0.0474 0.027 Uiso 1 1 calc R . .
C41 C 0.7068(4) 0.0202(3) -0.0316(3) 0.0307(14) Uani 1 1 d . . .
H41A H 0.6438 0.0425 -0.0399 0.037 Uiso 1 1 calc R . .
H41B H 0.7212 0.0216 0.0158 0.037 Uiso 1 1 calc R . .
C42 C 0.7816(5) 0.0612(3) -0.0659(3) 0.0384(16) Uani 1 1 d . . .
H42A H 0.7822 0.1097 -0.0501 0.058 Uiso 1 1 calc R . .
H42B H 0.7669 0.0608 -0.1128 0.058 Uiso 1 1 calc R . .
H42C H 0.8444 0.0399 -0.0571 0.058 Uiso 1 1 calc R . .
C43 C 0.5205(4) -0.1936(3) 0.0045(2) 0.0208(12) Uani 1 1 d . . .
H43A H 0.5023 -0.2411 -0.0108 0.025 Uiso 1 1 calc R . .
H43B H 0.4669 -0.1617 -0.0074 0.025 Uiso 1 1 calc R . .
C44 C 0.5316(4) -0.1955(3) 0.0784(3) 0.0284(13) Uani 1 1 d . . .
H44A H 0.5795 -0.2313 0.0918 0.034 Uiso 1 1 calc R . .
H44B H 0.5541 -0.1494 0.0948 0.034 Uiso 1 1 calc R . .
C45 C 0.4361(4) -0.2131(3) 0.1071(3) 0.0263(13) Uani 1 1 d . . .
H45A H 0.3882 -0.1780 0.0919 0.032 Uiso 1 1 calc R . .
H45B H 0.4148 -0.2596 0.0909 0.032 Uiso 1 1 calc R . .
C46 C 0.4404(5) -0.2141(5) 0.1805(3) 0.057(2) Uani 1 1 d . . .
H46A H 0.3773 -0.2257 0.1964 0.086 Uiso 1 1 calc R . .
H46B H 0.4599 -0.1678 0.1969 0.086 Uiso 1 1 calc R . .
H46C H 0.4868 -0.2493 0.1958 0.086 Uiso 1 1 calc R . .
C47 C 0.6948(4) -0.2134(3) -0.0129(3) 0.0205(12) Uani 1 1 d . . .
H47A H 0.7078 -0.2081 0.0344 0.025 Uiso 1 1 calc R . .
H47B H 0.7503 -0.1939 -0.0353 0.025 Uiso 1 1 calc R . .
C48 C 0.6869(4) -0.2924(3) -0.0289(3) 0.0214(12) Uani 1 1 d . . .
H48A H 0.6254 -0.3108 -0.0139 0.026 Uiso 1 1 calc R . .
H48B H 0.6883 -0.2993 -0.0766 0.026 Uiso 1 1 calc R . .
C49 C 0.7698(4) -0.3327(3) 0.0045(3) 0.0270(13) Uani 1 1 d . . .
H49A H 0.7739 -0.3797 -0.0156 0.032 Uiso 1 1 calc R . .
H49B H 0.8301 -0.3077 -0.0036 0.032 Uiso 1 1 calc R . .
C50 C 0.7614(4) -0.3415(3) 0.0766(3) 0.0348(15) Uani 1 1 d . . .
H50A H 0.8169 -0.3673 0.0943 0.052 Uiso 1 1 calc R . .
H50B H 0.7030 -0.3676 0.0853 0.052 Uiso 1 1 calc R . .
H50C H 0.7588 -0.2952 0.0972 0.052 Uiso 1 1 calc R . .
Cl2 Cl 0.11184(14) 0.51178(9) 0.67104(9) 0.0523(5) Uani 1 1 d . . .
Cl1 Cl 0.09444(15) 0.57374(12) 0.79878(9) 0.0621(6) Uani 1 1 d . . .
C51 C 0.1727(6) 0.5490(4) 0.7379(4) 0.054(2) Uani 1 1 d . . .
H51A H 0.2082 0.5908 0.7236 0.064 Uiso 1 1 calc R . .
H51B H 0.2196 0.5149 0.7561 0.064 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
C25 Cr C30 177.3(2) . . ?
C25 Cr C7 91.1(2) . . ?
C30 Cr C7 89.6(2) . . ?
C25 Cr C13 89.5(2) . . ?
C30 Cr C13 87.9(2) . . ?
C7 Cr C13 89.0(2) . . ?
C25 Cr C19 89.1(2) . . ?
C30 Cr C19 90.2(2) . . ?
C7 Cr C19 178.8(2) . . ?
C13 Cr C19 92.22(19) . . ?
C25 Cr C1 88.3(2) . . ?
C30 Cr C1 94.3(2) . . ?
C7 Cr C1 89.8(2) . . ?
C13 Cr C1 177.4(2) . . ?
C19 Cr C1 89.04(19) . . ?
C25 N1 C26 175.7(5) . . ?
C30 N2 C31 173.9(6) . . ?
C6 C1 C2 112.8(5) . . ?
C6 C1 Cr 124.0(4) . . ?
C2 C1 Cr 123.1(4) . . ?
F2 C2 C3 115.3(5) . . ?
F2 C2 C1 120.6(5) . . ?
C3 C2 C1 124.1(5) . . ?
F3 C3 C4 119.4(5) . . ?
F3 C3 C2 120.8(5) . . ?
C4 C3 C2 119.8(5) . . ?
F4 C4 C5 121.9(5) . . ?
F4 C4 C3 120.0(6) . . ?
C5 C4 C3 118.1(5) . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 F5 119.2(5) . . ?
C6 C5 F5 120.0(5) . . ?
C5 C6 F6 115.1(5) . . ?
C5 C6 C1 124.3(5) . . ?
F6 C6 C1 120.6(5) . . ?
C12 C7 C8 112.1(5) . . ?
C12 C7 Cr 123.5(4) . . ?
C8 C7 Cr 124.3(4) . . ?
F8 C8 C7 120.5(5) . . ?
F8 C8 C9 114.6(5) . . ?
C7 C8 C9 124.9(5) . . ?
F9 C9 C10 119.9(5) . . ?
F9 C9 C8 121.0(5) . . ?
C10 C9 C8 119.1(5) . . ?
F10 C10 C9 120.5(5) . . ?
F10 C10 C11 120.6(5) . . ?
C9 C10 C11 118.9(5) . . ?
F11 C11 C12 122.8(5) . . ?
F11 C11 C10 118.3(5) . . ?
C12 C11 C10 118.9(5) . . ?
C11 C12 C7 126.1(5) . . ?
C11 C12 F12 113.3(5) . . ?
C7 C12 F12 120.6(5) . . ?
C14 C13 C18 112.3(5) . . ?
C14 C13 Cr 123.7(4) . . ?
C18 C13 Cr 124.0(4) . . ?
F14 C14 C13 120.8(5) . . ?
F14 C14 C15 114.6(5) . . ?
C13 C14 C15 124.6(5) . . ?
F15 C15 C16 119.7(5) . . ?
F15 C15 C14 120.6(5) . . ?
C16 C15 C14 119.7(5) . . ?
F16 C16 C17 121.8(5) . . ?
F16 C16 C15 120.0(5) . . ?
C17 C16 C15 118.2(5) . . ?
C16 C17 F17 118.6(5) . . ?
C16 C17 C18 120.6(5) . . ?
F17 C17 C18 120.8(5) . . ?
F18 C18 C17 115.1(5) . . ?
F18 C18 C13 120.3(5) . . ?
C17 C18 C13 124.5(5) . . ?
C20 C19 C24 112.1(5) . . ?
C20 C19 Cr 123.2(4) . . ?
C24 C19 Cr 124.7(4) . . ?
F20 C20 C21 113.9(5) . . ?
F20 C20 C19 121.2(4) . . ?
C21 C20 C19 124.9(5) . . ?
F21 C21 C22 118.5(5) . . ?
F21 C21 C20 121.8(5) . . ?
C22 C21 C20 119.7(5) . . ?
F22 C22 C23 120.6(5) . . ?
F22 C22 C21 120.9(5) . . ?
C23 C22 C21 118.5(5) . . ?
F23 C23 C24 121.4(5) . . ?
F23 C23 C22 119.5(5) . . ?
C24 C23 C22 119.1(5) . . ?
F24 C24 C23 114.5(5) . . ?
F24 C24 C19 119.8(5) . . ?
C23 C24 C19 125.7(5) . . ?
N1 C25 Cr 177.8(5) . . ?
N1 C26 C28' 109.9(14) . . ?
N1 C26 C28 108.6(12) . . ?
C28' C26 C28 23.6(13) . . ?
N1 C26 C27 110.5(9) . . ?
C28' C26 C27 130.6(15) . . ?
C28 C26 C27 114.2(14) . . ?
N1 C26 C29' 112.8(8) . . ?
C28' C26 C29' 114.3(15) . . ?
C28 C26 C29' 131.4(14) . . ?
C27 C26 C29' 73.5(13) . . ?
N1 C26 C29 100.2(7) . . ?
C28' C26 C29 88.1(13) . . ?
C28 C26 C29 111.2(13) . . ?
C27 C26 C29 111.2(13) . . ?
C29' C26 C29 37.7(11) . . ?
N1 C26 C27' 103.8(8) . . ?
C28' C26 C27' 105.5(13) . . ?
C28 C26 C27' 83.2(13) . . ?
C27 C26 C27' 37.4(11) . . ?
C29' C26 C27' 109.8(13) . . ?
C29 C26 C27' 146.2(12) . . ?
N2 C30 Cr 174.7(5) . . ?
N2 C31 C33 108.0(5) . . ?
N2 C31 C34 107.5(5) . . ?
C33 C31 C34 118.7(6) . . ?
N2 C31 C32 107.7(5) . . ?
C33 C31 C32 107.0(7) . . ?
C34 C31 C32 107.6(6) . . ?
C39 N3 C47 108.1(4) . . ?
C39 N3 C43 108.5(4) . . ?
C47 N3 C43 111.6(4) . . ?
C39 N3 C35 111.4(4) . . ?
C47 N3 C35 109.0(4) . . ?
C43 N3 C35 108.3(4) . . ?
C36 C35 N3 116.5(4) . . ?
C35 C36 C37 110.2(4) . . ?
C36 C37 C38 113.1(4) . . ?
C40 C39 N3 117.4(5) . . ?
C39 C40 C41 108.4(5) . . ?
C42 C41 C40 112.3(5) . . ?
N3 C43 C44 116.5(4) . . ?
C45 C44 C43 109.4(5) . . ?
C46 C45 C44 112.8(5) . . ?
N3 C47 C48 115.0(4) . . ?
C49 C48 C47 110.2(4) . . ?
C50 C49 C48 114.5(4) . . ?
Cl2 C51 Cl1 111.8(4) . . ?
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
Cr C25 2.059(6) . ?
Cr C30 2.068(6) . ?
Cr C7 2.146(5) . ?
Cr C13 2.156(5) . ?
Cr C19 2.160(5) . ?
Cr C1 2.161(5) . ?
F2 C2 1.355(6) . ?
F3 C3 1.353(6) . ?
F4 C4 1.351(6) . ?
F5 C5 1.378(6) . ?
F6 C6 1.368(6) . ?
F8 C8 1.363(6) . ?
F9 C9 1.343(6) . ?
F10 C10 1.347(6) . ?
F11 C11 1.358(6) . ?
F12 C12 1.381(6) . ?
F14 C14 1.357(6) . ?
F15 C15 1.367(6) . ?
F16 C16 1.343(6) . ?
F17 C17 1.357(7) . ?
F18 C18 1.351(6) . ?
F20 C20 1.354(6) . ?
F21 C21 1.357(6) . ?
F22 C22 1.348(6) . ?
F23 C23 1.343(6) . ?
F24 C24 1.357(6) . ?
N1 C25 1.145(7) . ?
N1 C26 1.445(7) . ?
N2 C30 1.135(7) . ?
N2 C31 1.459(8) . ?
C1 C6 1.380(7) . ?
C1 C2 1.391(8) . ?
C2 C3 1.381(7) . ?
C3 C4 1.367(8) . ?
C4 C5 1.357(8) . ?
C5 C6 1.368(7) . ?
C7 C12 1.379(8) . ?
C7 C8 1.385(7) . ?
C8 C9 1.397(8) . ?
C9 C10 1.369(8) . ?
C10 C11 1.380(8) . ?
C11 C12 1.376(7) . ?
C13 C14 1.386(7) . ?
C13 C18 1.394(7) . ?
C14 C15 1.389(7) . ?
C15 C16 1.378(8) . ?
C16 C17 1.355(8) . ?
C17 C18 1.380(8) . ?
C19 C20 1.387(7) . ?
C19 C24 1.393(7) . ?
C20 C21 1.381(7) . ?
C21 C22 1.380(8) . ?
C22 C23 1.379(8) . ?
C23 C24 1.376(8) . ?
C26 C28' 1.493(9) . ?
C26 C28 1.494(8) . ?
C26 C27 1.498(8) . ?
C26 C29' 1.500(8) . ?
C26 C29 1.502(9) . ?
C26 C27' 1.508(9) . ?
C31 C33 1.472(7) . ?
C31 C34 1.496(7) . ?
C31 C32 1.531(7) . ?
N3 C39 1.514(7) . ?
N3 C47 1.515(7) . ?
N3 C43 1.521(6) . ?
N3 C35 1.525(6) . ?
C35 C36 1.512(7) . ?
C36 C37 1.513(7) . ?
C37 C38 1.521(8) . ?
C39 C40 1.509(7) . ?
C40 C41 1.544(8) . ?
C41 C42 1.506(8) . ?
C43 C44 1.524(8) . ?
C44 C45 1.520(7) . ?
C45 C46 1.510(8) . ?
C47 C48 1.546(7) . ?
C48 C49 1.535(8) . ?
C49 C50 1.501(8) . ?
Cl2 C51 1.744(7) . ?
Cl1 C51 1.758(8) . ?
