#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307611.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_4307611
loop_
_publ_author_name
'Jong Hyub Paek'
'Kyu Ho Song'
'Il Jung'
'Sang Ook Kang'
'Jaejung Ko'
_publ_section_title
;
Organometallic Fragments Coordinated to a Multiisocyanide Ligand and Their
Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2787
_journal_page_last               2796
_journal_paper_doi               10.1021/ic0620900
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C66 H51 Cr3 N3 O15'
_chemical_formula_sum            'C66 H51 Cr3 N3 O15'
_chemical_formula_weight         1282.10
_chemical_name_common            TrisCrCO5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.2550(10)
_cell_angle_beta                 69.383(2)
_cell_angle_gamma                69.659(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9119(11)
_cell_length_b                   14.9973(11)
_cell_length_c                   18.7576(14)
_cell_measurement_reflns_used    8144
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.9885
_cell_measurement_theta_min      2.169
_cell_volume                     3615.2(5)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       ω-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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49400
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         17854
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0584
_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)+(0.0963P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                8575
_reflns_number_total             17854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620900si20061102_035258_2.cif
_cod_data_source_block           comp8
_cod_database_code               4307611
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.61969(4) -0.32967(3) 1.45986(3) 0.05319(15) Uani 1 1 d U . .
Cr2 Cr -0.29602(4) -0.35905(3) 0.88784(3) 0.05216(15) Uani 1 1 d U . .
Cr3 Cr 0.19098(4) 0.99471(3) 0.55293(3) 0.05672(15) Uani 1 1 d U . .
N1 N -0.15830(16) -0.24063(15) 0.88495(13) 0.0452(5) Uani 1 1 d . . .
N2 N 0.55725(17) -0.21612(16) 1.31033(14) 0.0483(6) Uani 1 1 d . . .
N3 N 0.17996(19) 0.78752(16) 0.64385(15) 0.0609(7) Uani 1 1 d . . .
O1 O 0.6696(3) -0.4360(3) 1.6105(2) 0.1449(14) Uani 1 1 d . . .
O2 O 0.6188(2) -0.1386(2) 1.4841(2) 0.1235(12) Uani 1 1 d . . .
O3 O 0.8385(2) -0.3598(2) 1.3733(2) 0.1149(11) Uani 1 1 d . . .
O4 O 0.6098(2) -0.51368(18) 1.42855(18) 0.1016(10) Uani 1 1 d . . .
O5 O 0.3970(2) -0.28191(17) 1.53861(16) 0.0839(7) Uani 1 1 d . . .
O6 O -0.2753(2) -0.4818(2) 1.04371(16) 0.0965(9) Uani 1 1 d . . .
O7 O -0.1127(2) -0.5012(2) 0.80704(17) 0.0979(9) Uani 1 1 d . . .
O8 O -0.4316(3) -0.4701(2) 0.8887(2) 0.1373(14) Uani 1 1 d . . .
O9 O -0.3160(3) -0.2400(3) 0.73096(19) 0.1358(14) Uani 1 1 d . . .
O10 O -0.4763(2) -0.21650(19) 0.97047(16) 0.0871(8) Uani 1 1 d . . .
O11 O 0.2613(2) 0.8990(2) 0.41322(18) 0.0988(9) Uani 1 1 d . . .
O12 O -0.0248(2) 1.0740(2) 0.5498(2) 0.1134(11) Uani 1 1 d . . .
O13 O 0.2139(2) 1.1867(2) 0.4512(2) 0.1215(12) Uani 1 1 d . . .
O14 O 0.1394(3) 1.0772(3) 0.6960(2) 0.1398(14) Uani 1 1 d . . .
O15 O 0.4039(2) 0.92259(19) 0.56158(19) 0.0947(9) Uani 1 1 d . . .
C1 C 0.4102(3) 0.6563(3) 0.7516(3) 0.0911(13) Uani 1 1 d U . .
H1A H 0.4408 0.6998 0.7583 0.137 Uiso 1 1 calc R . .
H1B H 0.4529 0.6262 0.7074 0.137 Uiso 1 1 calc R . .
H1C H 0.4013 0.6067 0.7979 0.137 Uiso 1 1 calc R . .
C2 C 0.2420(3) 0.7698(3) 0.8009(3) 0.1120(17) Uani 1 1 d U . .
H2A H 0.1797 0.8049 0.7882 0.168 Uiso 1 1 calc R . .
H2B H 0.2727 0.8154 0.8041 0.168 Uiso 1 1 calc R . .
H2C H 0.2292 0.7260 0.8503 0.168 Uiso 1 1 calc R . .
C3 C 0.3118(2) 0.7120(2) 0.73803(19) 0.0591(8) Uani 1 1 d U . .
H3 H 0.3247 0.7596 0.6892 0.071 Uiso 1 1 calc R . .
C4 C 0.2577(2) 0.65084(18) 0.72642(16) 0.0487(7) Uani 1 1 d U . .
C5 C 0.2680(2) 0.55412(17) 0.76288(16) 0.0458(6) Uani 1 1 d U . .
H5 H 0.3122 0.5245 0.7937 0.055 Uiso 1 1 calc R . .
C6 C 0.2138(2) 0.50103(17) 0.75418(16) 0.0449(6) Uani 1 1 d U . .
C7 C 0.1506(2) 0.54227(18) 0.70736(16) 0.0492(7) Uani 1 1 d U . .
H7 H 0.1147 0.5052 0.7019 0.059 Uiso 1 1 calc R . .
C8 C 0.1391(2) 0.63816(19) 0.66811(17) 0.0525(7) Uani 1 1 d U . .
C9 C 0.1919(2) 0.68971(18) 0.68078(17) 0.0514(7) Uani 1 1 d U . .
C10 C 0.0782(3) 0.6826(2) 0.6105(2) 0.0703(9) Uani 1 1 d U . .
H10 H 0.0513 0.7528 0.6115 0.084 Uiso 1 1 calc R . .
C11 C -0.0109(3) 0.6422(3) 0.6308(3) 0.1058(15) Uani 1 1 d U . .
H11A H -0.0468 0.6733 0.5919 0.159 Uiso 1 1 calc R . .
H11B H -0.0550 0.6549 0.6812 0.159 Uiso 1 1 calc R . .
H11C H 0.0126 0.5729 0.6322 0.159 Uiso 1 1 calc R . .
C12 C 0.1477(3) 0.6723(3) 0.5292(2) 0.1015(14) Uani 1 1 d U . .
H12A H 0.1095 0.7009 0.4917 0.152 Uiso 1 1 calc R . .
H12B H 0.1792 0.6043 0.5272 0.152 Uiso 1 1 calc R . .
H12C H 0.1984 0.7053 0.5171 0.152 Uiso 1 1 calc R . .
C13 C 0.2238(2) 0.40194(18) 0.79465(16) 0.0439(6) Uani 1 1 d U . .
C14 C 0.22960(19) 0.32057(18) 0.82834(15) 0.0419(6) Uani 1 1 d U . .
C15 C 0.23330(18) 0.22322(16) 0.87167(15) 0.0371(6) Uani 1 1 d U . .
C16 C 0.28745(18) 0.18207(17) 0.92476(15) 0.0397(6) Uani 1 1 d U . .
H16 H 0.3241 0.2168 0.9323 0.048 Uiso 1 1 calc R . .
C17 C 0.28820(18) 0.08849(17) 0.96772(15) 0.0387(6) Uani 1 1 d U . .
C18 C 0.23142(18) 0.03908(17) 0.95740(15) 0.0397(6) Uani 1 1 d U . .
H18 H 0.2305 -0.0231 0.9870 0.048 Uiso 1 1 calc R . .
C19 C 0.17656(18) 0.07973(16) 0.90469(15) 0.0385(6) Uani 1 1 d U . .
C20 C 0.17824(19) 0.17200(17) 0.86017(15) 0.0399(6) Uani 1 1 d U . .
H20 H 0.1428 0.1995 0.8228 0.048 Uiso 1 1 calc R . .
C21 C 0.3901(2) -0.00086(19) 1.06973(17) 0.0469(6) Uani 1 1 d U . .
C22 C 0.3446(2) 0.04276(18) 1.02279(16) 0.0429(6) Uani 1 1 d U . .
C23 C 0.43815(19) -0.05572(18) 1.12852(16) 0.0439(6) Uani 1 1 d U . .
C24 C 0.4735(2) -0.01182(19) 1.16537(16) 0.0468(6) Uani 1 1 d U . .
H24 H 0.4694 0.0545 1.1486 0.056 Uiso 1 1 calc R . .
C25 C 0.5142(2) -0.06320(19) 1.22553(16) 0.0443(6) Uani 1 1 d U . .
C26 C 0.51764(19) -0.16229(18) 1.24861(15) 0.0443(6) Uani 1 1 d U . .
C27 C 0.48417(19) -0.20925(18) 1.21343(16) 0.0444(6) Uani 1 1 d U . .
C28 C 0.4443(2) -0.15464(18) 1.15319(17) 0.0466(6) Uani 1 1 d U . .
H28 H 0.4208 -0.1843 1.1283 0.056 Uiso 1 1 calc R . .
C29 C 0.5491(2) -0.0171(2) 1.26929(18) 0.0546(7) Uani 1 1 d U . .
H29 H 0.6080 -0.0652 1.2838 0.066 Uiso 1 1 calc R . .
C30 C 0.4689(3) 0.0036(3) 1.34365(19) 0.0732(9) Uani 1 1 d U . .
H30A H 0.4513 -0.0556 1.3735 0.110 Uiso 1 1 calc R . .
H30B H 0.4105 0.0518 1.3314 0.110 Uiso 1 1 calc R . .
H30C H 0.4935 0.0278 1.3738 0.110 Uiso 1 1 calc R . .
C31 C 0.5809(3) 0.0733(2) 1.2214(2) 0.0717(9) Uani 1 1 d U . .
H31A H 0.6334 0.0575 1.1748 0.108 Uiso 1 1 calc R . .
H31B H 0.6053 0.0975 1.2516 0.108 Uiso 1 1 calc R . .
H31C H 0.5243 0.1225 1.2072 0.108 Uiso 1 1 calc R . .
C32 C 0.4860(2) -0.31551(19) 1.2442(2) 0.0589(8) Uani 1 1 d U . .
H32 H 0.5476 -0.3488 1.2606 0.071 Uiso 1 1 calc R . .
C33 C 0.3977(3) -0.3245(3) 1.3165(3) 0.0927(12) Uani 1 1 d U . .
H33A H 0.3998 -0.3923 1.3364 0.139 Uiso 1 1 calc R . .
H33B H 0.3358 -0.2899 1.3029 0.139 Uiso 1 1 calc R . .
H33C H 0.4015 -0.2970 1.3559 0.139 Uiso 1 1 calc R . .
C34 C 0.4893(3) -0.3657(2) 1.1829(3) 0.0873(12) Uani 1 1 d U . .
H34A H 0.4908 -0.4330 1.2054 0.131 Uiso 1 1 calc R . .
H34B H 0.5486 -0.3625 1.1399 0.131 Uiso 1 1 calc R . .
H34C H 0.4306 -0.3337 1.1645 0.131 Uiso 1 1 calc R . .
C35 C 0.1172(2) 0.02752(18) 0.89718(16) 0.0443(6) Uani 1 1 d U . .
C36 C 0.0680(2) -0.01844(18) 0.89458(16) 0.0467(6) Uani 1 1 d U . .
C37 C 0.00989(19) -0.07528(18) 0.89075(16) 0.0440(6) Uani 1 1 d U . .
C38 C 0.01656(19) -0.16812(18) 0.93612(16) 0.0440(6) Uani 1 1 d U . .
H38 H 0.0577 -0.1915 0.9694 0.053 Uiso 1 1 calc R . .
C39 C -0.03582(19) -0.22626(17) 0.93324(15) 0.0404(6) Uani 1 1 d U . .
C40 C -0.09884(19) -0.18600(18) 0.88522(15) 0.0412(6) Uani 1 1 d U . .
C41 C -0.10618(19) -0.09404(18) 0.83692(16) 0.0437(6) Uani 1 1 d U . .
C42 C -0.0501(2) -0.04057(18) 0.84121(16) 0.0446(6) Uani 1 1 d U . .
H42 H -0.0526 0.0211 0.8096 0.054 Uiso 1 1 calc R . .
C43 C -0.1693(2) -0.0603(2) 0.78176(17) 0.0521(7) Uani 1 1 d U . .
H43 H -0.2322 -0.0786 0.8093 0.063 Uiso 1 1 calc R . .
C44 C -0.1156(3) -0.1116(2) 0.71136(19) 0.0710(9) Uani 1 1 d U . .
H44A H -0.1572 -0.0900 0.6765 0.107 Uiso 1 1 calc R . .
H44B H -0.1033 -0.1811 0.7292 0.107 Uiso 1 1 calc R . .
H44C H -0.0527 -0.0960 0.6843 0.107 Uiso 1 1 calc R . .
C45 C -0.1953(2) 0.0496(2) 0.75352(19) 0.0611(8) Uani 1 1 d U . .
H45A H -0.2365 0.0677 0.7187 0.092 Uiso 1 1 calc R . .
H45B H -0.1346 0.0692 0.7263 0.092 Uiso 1 1 calc R . .
H45C H -0.2315 0.0816 0.7977 0.092 Uiso 1 1 calc R . .
C46 C -0.0224(2) -0.33070(17) 0.97574(17) 0.0466(7) Uani 1 1 d U . .
H46 H -0.0889 -0.3427 0.9989 0.056 Uiso 1 1 calc R . .
C47 C 0.0402(2) -0.39654(18) 0.91478(18) 0.0560(8) Uani 1 1 d U . .
H47A H 0.0498 -0.4639 0.9404 0.084 Uiso 1 1 calc R . .
H47B H 0.1045 -0.3833 0.8896 0.084 Uiso 1 1 calc R . .
H47C H 0.0054 -0.3835 0.8763 0.084 Uiso 1 1 calc R . .
C48 C 0.0268(2) -0.3563(2) 1.03931(18) 0.0547(7) Uani 1 1 d U . .
H48A H 0.0321 -0.4237 1.0640 0.082 Uiso 1 1 calc R . .
H48B H -0.0129 -0.3154 1.0774 0.082 Uiso 1 1 calc R . .
H48C H 0.0928 -0.3465 1.0175 0.082 Uiso 1 1 calc R . .
C49 C -0.2092(2) -0.28412(19) 0.88623(16) 0.0463(6) Uani 1 1 d U . .
C50 C -0.1815(3) -0.4482(2) 0.8376(2) 0.0654(8) Uani 1 1 d U . .
C51 C -0.3803(3) -0.4287(3) 0.8886(3) 0.0844(11) Uani 1 1 d U . .
C52 C -0.2823(2) -0.4353(2) 0.9850(2) 0.0607(8) Uani 1 1 d U . .
C53 C -0.3087(3) -0.2839(3) 0.7897(2) 0.0784(10) Uani 1 1 d U . .
C54 C -0.4083(3) -0.2699(2) 0.9386(2) 0.0606(8) Uani 1 1 d U . .
C55 C 0.5840(2) -0.25988(19) 1.36440(18) 0.0485(7) Uani 1 1 d U . .
C56 C 0.4814(3) -0.3021(2) 1.51005(19) 0.0598(8) Uani 1 1 d U . .
C57 C 0.6495(3) -0.3954(3) 1.5542(3) 0.0909(12) Uani 1 1 d U . .
C58 C 0.7564(3) -0.3500(3) 1.4060(2) 0.0742(10) Uani 1 1 d U . .
C59 C 0.6192(3) -0.2110(3) 1.4758(2) 0.0727(9) Uani 1 1 d U . .
C60 C 0.6157(2) -0.4454(2) 1.4407(2) 0.0669(9) Uani 1 1 d U . .
C61 C 0.1784(2) 0.8664(2) 0.61363(18) 0.0568(8) Uani 1 1 d U . .
C62 C 0.3243(3) 0.9513(2) 0.5569(2) 0.0635(8) Uani 1 1 d U . .
C63 C 0.1572(3) 1.0451(2) 0.6436(2) 0.0836(11) Uani 1 1 d U . .
C64 C 0.2069(3) 1.1137(2) 0.4890(2) 0.0773(11) Uani 1 1 d U . .
C65 C 0.0556(3) 1.0413(2) 0.5525(2) 0.0792(11) Uani 1 1 d U . .
C66 C 0.2323(3) 0.9384(3) 0.4651(2) 0.0705(9) Uani 1 1 d 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'
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'
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
C57 Cr1 C59 91.40(18) . . ?
C57 Cr1 C58 91.31(18) . . ?
C59 Cr1 C58 88.80(16) . . ?
C57 Cr1 C56 91.33(17) . . ?
C59 Cr1 C56 89.10(14) . . ?
C58 Cr1 C56 176.66(14) . . ?
C57 Cr1 C60 91.23(17) . . ?
C59 Cr1 C60 177.07(16) . . ?
C58 Cr1 C60 92.42(15) . . ?
C56 Cr1 C60 89.56(14) . . ?
C57 Cr1 C55 177.96(16) . . ?
C59 Cr1 C55 88.12(14) . . ?
C58 Cr1 C55 90.66(14) . . ?
C56 Cr1 C55 86.68(13) . . ?
C60 Cr1 C55 89.21(14) . . ?
C54 Cr2 C51 89.47(16) . . ?
C54 Cr2 C52 89.90(14) . . ?
C51 Cr2 C52 89.51(16) . . ?
C54 Cr2 C53 90.81(15) . . ?
C51 Cr2 C53 90.29(18) . . ?
C52 Cr2 C53 179.26(16) . . ?
C54 Cr2 C50 178.90(14) . . ?
C51 Cr2 C50 91.52(16) . . ?
C52 Cr2 C50 89.64(14) . . ?
C53 Cr2 C50 89.66(15) . . ?
C54 Cr2 C49 89.95(12) . . ?
C51 Cr2 C49 179.04(15) . . ?
C52 Cr2 C49 91.26(13) . . ?
C53 Cr2 C49 88.96(15) . . ?
C50 Cr2 C49 89.07(13) . . ?
C66 Cr3 C64 90.45(17) . . ?
C66 Cr3 C62 88.69(15) . . ?
C64 Cr3 C62 92.75(14) . . ?
C66 Cr3 C63 175.97(16) . . ?
C64 Cr3 C63 91.48(17) . . ?
C62 Cr3 C63 87.68(18) . . ?
C66 Cr3 C65 93.84(17) . . ?
C64 Cr3 C65 86.96(14) . . ?
C62 Cr3 C65 177.45(17) . . ?
C63 Cr3 C65 89.79(19) . . ?
C66 Cr3 C61 85.80(14) . . ?
C64 Cr3 C61 176.22(16) . . ?
C62 Cr3 C61 86.67(13) . . ?
C63 Cr3 C61 92.23(14) . . ?
C65 Cr3 C61 93.79(13) . . ?
C49 N1 C40 178.1(3) . . ?
C55 N2 C26 175.7(3) . . ?
C61 N3 C9 174.1(3) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 113.8(2) . . ?
C1 C3 C2 113.8(4) . . ?
C4 C3 C2 108.8(3) . . ?
C1 C3 H3 106.7 . . ?
C4 C3 H3 106.7 . . ?
C2 C3 H3 106.7 . . ?
C9 C4 C5 116.5(3) . . ?
C9 C4 C3 121.4(2) . . ?
C5 C4 C3 122.0(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 C13 119.9(2) . . ?
C5 C6 C13 119.5(3) . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 116.5(3) . . ?
C9 C8 C10 121.1(3) . . ?
C7 C8 C10 122.2(3) . . ?
C8 C9 C4 124.6(2) . . ?
C8 C9 N3 118.1(3) . . ?
C4 C9 N3 117.3(3) . . ?
C8 C10 C12 108.7(3) . . ?
C8 C10 C11 113.3(3) . . ?
C12 C10 C11 112.9(4) . . ?
C8 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C6 178.4(3) . . ?
C13 C14 C15 177.7(3) . . ?
C16 C15 C20 120.3(2) . . ?
C16 C15 C14 120.9(2) . . ?
C20 C15 C14 118.7(2) . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 C22 119.0(2) . . ?
C16 C17 C22 121.8(2) . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 C35 119.4(2) . . ?
C20 C19 C35 120.9(2) . . ?
C19 C20 C15 119.5(2) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 C23 175.7(3) . . ?
C21 C22 C17 175.8(3) . . ?
C24 C23 C28 119.4(2) . . ?
C24 C23 C21 121.4(2) . . ?
C28 C23 C21 119.1(2) . . ?
C25 C24 C23 121.7(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 116.6(2) . . ?
C24 C25 C29 123.2(2) . . ?
C26 C25 C29 120.1(2) . . ?
C27 C26 N2 118.2(2) . . ?
C27 C26 C25 123.8(2) . . ?
N2 C26 C25 118.0(2) . . ?
C28 C27 C26 117.4(2) . . ?
C28 C27 C32 122.0(2) . . ?
C26 C27 C32 120.5(2) . . ?
C27 C28 C23 121.2(2) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
C30 C29 C25 109.5(3) . . ?
C30 C29 C31 111.3(3) . . ?
C25 C29 C31 113.5(3) . . ?
C30 C29 H29 107.4 . . ?
C25 C29 H29 107.4 . . ?
C31 C29 H29 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C27 112.9(3) . . ?
C34 C32 C33 111.9(3) . . ?
C27 C32 C33 109.8(3) . . ?
C34 C32 H32 107.3 . . ?
C27 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C19 176.7(3) . . ?
C35 C36 C37 179.0(3) . . ?
C42 C37 C38 119.5(2) . . ?
C42 C37 C36 121.1(2) . . ?
C38 C37 C36 119.4(3) . . ?
C39 C38 C37 121.6(3) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 116.5(2) . . ?
C38 C39 C46 122.7(2) . . ?
C40 C39 C46 120.7(2) . . ?
C39 C40 N1 118.0(2) . . ?
C39 C40 C41 124.0(2) . . ?
N1 C40 C41 118.0(2) . . ?
C42 C41 C40 116.5(3) . . ?
C42 C41 C43 123.3(2) . . ?
C40 C41 C43 120.2(2) . . ?
C41 C42 C37 121.8(2) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C41 C43 C45 112.7(2) . . ?
C41 C43 C44 110.1(2) . . ?
C45 C43 C44 109.7(3) . . ?
C41 C43 H43 108.1 . . ?
C45 C43 H43 108.1 . . ?
C44 C43 H43 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C39 114.2(2) . . ?
C48 C46 C47 109.8(2) . . ?
C39 C46 C47 107.7(2) . . ?
C48 C46 H46 108.3 . . ?
C39 C46 H46 108.3 . . ?
C47 C46 H46 108.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 Cr2 179.7(3) . . ?
O7 C50 Cr2 179.6(4) . . ?
O8 C51 Cr2 179.4(4) . . ?
O6 C52 Cr2 178.9(3) . . ?
O9 C53 Cr2 179.3(4) . . ?
O10 C54 Cr2 179.0(3) . . ?
N2 C55 Cr1 176.0(3) . . ?
O5 C56 Cr1 177.4(3) . . ?
O1 C57 Cr1 178.6(5) . . ?
O3 C58 Cr1 178.2(3) . . ?
O2 C59 Cr1 178.8(4) . . ?
O4 C60 Cr1 177.3(3) . . ?
N3 C61 Cr3 173.1(3) . . ?
O15 C62 Cr3 177.5(3) . . ?
O14 C63 Cr3 177.4(4) . . ?
O13 C64 Cr3 178.2(4) . . ?
O12 C65 Cr3 176.3(3) . . ?
O11 C66 Cr3 175.9(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 C57 1.883(4) . ?
Cr1 C59 1.884(4) . ?
Cr1 C58 1.888(4) . ?
Cr1 C56 1.890(4) . ?
Cr1 C60 1.896(4) . ?
Cr1 C55 1.947(3) . ?
Cr2 C54 1.885(4) . ?
Cr2 C51 1.887(4) . ?
Cr2 C52 1.889(4) . ?
Cr2 C53 1.896(4) . ?
Cr2 C50 1.897(4) . ?
Cr2 C49 1.976(3) . ?
Cr3 C66 1.879(5) . ?
Cr3 C64 1.882(3) . ?
Cr3 C62 1.886(4) . ?
Cr3 C63 1.894(5) . ?
Cr3 C65 1.895(4) . ?
Cr3 C61 1.968(3) . ?
N1 C49 1.150(3) . ?
N1 C40 1.403(3) . ?
N2 C55 1.156(3) . ?
N2 C26 1.397(3) . ?
N3 C61 1.151(3) . ?
N3 C9 1.408(3) . ?
O1 C57 1.140(4) . ?
O2 C59 1.140(4) . ?
O3 C58 1.138(4) . ?
O4 C60 1.149(4) . ?
O5 C56 1.147(4) . ?
O6 C52 1.140(4) . ?
O7 C50 1.138(4) . ?
O8 C51 1.139(4) . ?
O9 C53 1.130(4) . ?
O10 C54 1.145(4) . ?
O11 C66 1.157(4) . ?
O12 C65 1.139(4) . ?
O13 C64 1.136(4) . ?
O14 C63 1.128(4) . ?
O15 C62 1.140(4) . ?
C1 C3 1.485(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 C3 1.524(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.515(4) . ?
C3 H3 0.9900 . ?
C4 C9 1.393(4) . ?
C4 C5 1.394(3) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.381(4) . ?
C6 C13 1.443(3) . ?
C7 C8 1.395(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.391(4) . ?
C8 C10 1.514(4) . ?
C10 C12 1.528(5) . ?
C10 C11 1.533(5) . ?
C10 H10 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.190(3) . ?
C14 C15 1.445(3) . ?
C15 C16 1.375(3) . ?
C15 C20 1.403(3) . ?
C16 C17 1.401(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.392(3) . ?
C17 C22 1.431(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.399(3) . ?
C19 C35 1.432(3) . ?
C20 H20 0.9400 . ?
C21 C22 1.202(4) . ?
C21 C23 1.425(4) . ?
C23 C24 1.396(4) . ?
C23 C28 1.401(3) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.411(4) . ?
C25 C29 1.517(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.379(4) . ?
C27 C32 1.525(4) . ?
C28 H28 0.9400 . ?
C29 C30 1.513(4) . ?
C29 C31 1.521(4) . ?
C29 H29 0.9900 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 C34 1.525(5) . ?
C32 C33 1.533(5) . ?
C32 H32 0.9900 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36 1.189(3) . ?
C36 C37 1.440(4) . ?
C37 C42 1.384(4) . ?
C37 C38 1.398(4) . ?
C38 C39 1.380(3) . ?
C38 H38 0.9400 . ?
C39 C40 1.396(4) . ?
C39 C46 1.518(3) . ?
C40 C41 1.407(4) . ?
C41 C42 1.379(4) . ?
C41 C43 1.505(4) . ?
C42 H42 0.9400 . ?
C43 C45 1.532(4) . ?
C43 C44 1.546(4) . ?
C43 H43 0.9900 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 C48 1.504(4) . ?
C46 C47 1.553(4) . ?
C46 H46 0.9900 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.500 564.2 130.5
2 0.449 0.213 0.354 8.5 0.7
3 0.551 0.787 0.646 8.5 0.8
