#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327438.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_4327438
loop_
_publ_author_name
'Tarlok S. Lobana'
'Parminderjit Kaur'
'Takanori Nishioka'
_publ_section_title
;
 Synthesis of an Unprecedented Bicapped Adamantoid
 [Cu6(μ2-I)(μ3-I)4(μ4-I)(m-tolyl3P)4(CH3CN)2] Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3766
_journal_page_last               3767
_journal_paper_doi               10.1021/ic049903+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C88 H90 Cu6 I6 N2 P4 '
_chemical_formula_sum            'C88 H90 Cu6 I6 N2 P4'
_chemical_formula_weight         2442.29
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.3990(7)
_cell_length_b                   26.3990(7)
_cell_length_c                   26.3990(7)
_cell_measurement_reflns_used    13831
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     18397.7(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44553
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1762
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                1185
_reflns_number_total             1762
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic0499032Bsi20040521_113339.cif
_cod_data_source_block           '_cu2i2tp3'
_cod_original_sg_symbol_H-M      'F d -3'
_cod_original_formula_sum        'C88 H90 Cu6 I6 N2 P4 '
_cod_database_code               4327438
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/4-y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/4-y,z
z,x,y
z,1/4-x,1/4-y
1/4-z,x,1/4-y
1/4-z,1/4-x,y
y,z,x
y,1/4-z,1/4-x
1/4-y,z,1/4-x
1/4-y,1/4-z,x
-x,-y,-z
-x,1/4+y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/4+y,-z
-z,-x,-y
-z,1/4+x,1/4+y
1/4+z,-x,1/4+y
1/4+z,1/4+x,-y
-y,-z,-x
-y,1/4+z,1/4+x
1/4+y,-z,1/4+x
1/4+y,1/4+z,-x
x,1/2+y,1/2+z
x,3/4-y,3/4-z
1/4-x,1/2+y,3/4-z
1/4-x,3/4-y,1/2+z
z,1/2+x,1/2+y
z,3/4-x,3/4-y
1/4-z,1/2+x,3/4-y
1/4-z,3/4-x,1/2+y
y,1/2+z,1/2+x
y,3/4-z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,3/4-z,1/2+x
-x,1/2-y,1/2-z
-x,3/4+y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,3/4+y,1/2-z
-z,1/2-x,1/2-y
-z,3/4+x,3/4+y
1/4+z,1/2-x,3/4+y
1/4+z,3/4+x,1/2-y
-y,1/2-z,1/2-x
-y,3/4+z,3/4+x
1/4+y,1/2-z,3/4+x
1/4+y,3/4+z,1/2-x
1/2+x,y,1/2+z
1/2+x,1/4-y,3/4-z
3/4-x,y,3/4-z
3/4-x,1/4-y,1/2+z
1/2+z,x,1/2+y
1/2+z,1/4-x,3/4-y
3/4-z,x,3/4-y
3/4-z,1/4-x,1/2+y
1/2+y,z,1/2+x
1/2+y,1/4-z,3/4-x
3/4-y,z,3/4-x
3/4-y,1/4-z,1/2+x
1/2-x,-y,1/2-z
1/2-x,1/4+y,3/4+z
3/4+x,-y,3/4+z
3/4+x,1/4+y,1/2-z
1/2-z,-x,1/2-y
1/2-z,1/4+x,3/4+y
3/4+z,-x,3/4+y
3/4+z,1/4+x,1/2-y
1/2-y,-z,1/2-x
1/2-y,1/4+z,3/4+x
3/4+y,-z,3/4+x
3/4+y,1/4+z,1/2-x
1/2+x,1/2+y,z
1/2+x,3/4-y,1/4-z
3/4-x,1/2+y,1/4-z
3/4-x,3/4-y,z
1/2+z,1/2+x,y
1/2+z,3/4-x,1/4-y
3/4-z,1/2+x,1/4-y
3/4-z,3/4-x,y
1/2+y,1/2+z,x
1/2+y,3/4-z,1/4-x
3/4-y,1/2+z,1/4-x
3/4-y,3/4-z,x
1/2-x,1/2-y,-z
1/2-x,3/4+y,1/4+z
3/4+x,1/2-y,1/4+z
3/4+x,3/4+y,-z
1/2-z,1/2-x,-y
1/2-z,3/4+x,1/4+y
3/4+z,1/2-x,1/4+y
3/4+z,3/4+x,-y
1/2-y,1/2-z,-x
1/2-y,3/4+z,1/4+x
3/4+y,1/2-z,1/4+x
3/4+y,3/4+z,-x
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_calc_flag
_atom_site_refinement_flags
I(1) I 0.1250 0.00777(2) 0.1250 0.0273(1) Uani 1.00 d S
Cu(1) Cu 0.18423(2) 0.06577(2) 0.06577(2) 0.0283(2) Uani 1.00 d SP
Cu(2) Cu 0.07406(4) 0.07406(4) 0.07406(4) 0.0417(6) Uani 0.50 d SP
P(1) P 0.23359(4) 0.01641(4) 0.01641(4) 0.0219(4) Uani 1.00 d SP
N(1) N 0.0286(2) 0.0286(2) 0.0286(2) 0.053(3) Uani 0.50 d SP
C(1) C 0.2846(2) 0.0500(2) -0.0154(2) 0.026(1) Uani 1.00 d .
C(2) C 0.3322(2) 0.0299(2) -0.0239(2) 0.038(1) Uani 1.00 d .
C(3) C 0.3702(2) 0.0589(2) -0.0480(2) 0.045(1) Uani 1.00 d .
C(4) C 0.3600(2) 0.1084(2) -0.0622(2) 0.049(1) Uani 1.00 d .
C(5) C 0.3120(2) 0.1285(2) -0.0543(2) 0.062(2) Uani 1.00 d .
C(6) C 0.2744(2) 0.0992(2) -0.0307(2) 0.049(2) Uani 1.00 d .
C(7) C 0.4220(2) 0.0375(3) -0.0594(3) 0.091(3) Uani 1.00 d .
C(8) C 0.0057(8) 0.0057(8) 0.0057(8) 0.03(1) Uani 0.50 d SP
C(9) C 0.0286(2) 0.0286(2) 0.0286(2) 0.053(3) Uani 0.50 d SP
H(1) H 0.3401 -0.0067 -0.0153 0.0375 Uiso 1.00 calc .
H(2) H 0.3897 0.1308 -0.0722 0.0492 Uiso 1.00 calc .
H(3) H 0.3069 0.1622 -0.0686 0.0616 Uiso 1.00 calc .
H(4) H 0.2420 0.1188 -0.0201 0.0491 Uiso 1.00 calc .
H(5) H 0.4448 0.0525 -0.0360 0.1334 Uiso 1.00 calc .
H(6) H 0.4209 0.0023 -0.0548 0.1334 Uiso 1.00 calc .
H(7) H 0.4302 0.0463 -0.0926 0.1334 Uiso 1.00 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, 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
Cu(1) I(1) Cu(1) 110.60(3) . 3_555 yes
Cu(1) I(1) Cu(2) 67.33(3) . . yes
Cu(1) I(1) Cu(2) 67.33(3) . 3_555 yes
Cu(1) I(1) Cu(2) 67.33(3) 3_555 . yes
Cu(1) I(1) Cu(2) 67.33(3) 3_555 3_555 yes
Cu(2) I(1) Cu(2) 94.76(5) . 3_555 yes
I(1) Cu(1) I(1) 108.90(2) . 5_555 yes
I(1) Cu(1) I(1) 108.90(2) . 11_555 yes
I(1) Cu(1) P(1) 110.04(3) . . yes
I(1) Cu(1) I(1) 108.90(2) 5_555 11_555 yes
I(1) Cu(1) P(1) 110.04(3) 5_555 . yes
I(1) Cu(1) P(1) 110.04(3) 11_555 . yes
I(1) Cu(2) I(1) 115.72(4) . 5_555 yes
I(1) Cu(2) I(1) 115.72(4) . 9_555 yes
I(1) Cu(2) N(1) 102.1(2) . . yes
I(1) Cu(2) I(1) 115.72(4) 5_555 9_555 yes
I(1) Cu(2) N(1) 102.1(2) 5_555 . yes
I(1) Cu(2) N(1) 102.1(2) 9_555 . yes
Cu(1) P(1) C(1) 114.4(1) . . yes
Cu(1) P(1) C(1) 114.4(1) . 8_555 yes
Cu(1) P(1) C(1) 114.4(1) . 11_555 yes
C(1) P(1) C(1) 104.1(2) . 8_555 yes
C(1) P(1) C(1) 104.1(2) . 11_555 yes
C(1) P(1) C(1) 104.1(2) 8_555 11_555 yes
Cu(2) N(1) C(8) 180(1) . . yes
Cu(2) N(1) C(8) 180(1) . 13_555 yes
C(8) N(1) C(8) 0(2) . 13_555 yes
P(1) C(1) C(2) 124.1(3) . . yes
P(1) C(1) C(6) 116.5(3) . . yes
C(2) C(1) C(6) 119.3(4) . . yes
C(1) C(2) C(3) 120.8(4) . . yes
C(2) C(3) C(4) 119.6(5) . . yes
C(2) C(3) C(7) 122.1(5) . . yes
C(4) C(3) C(7) 118.3(5) . . yes
C(3) C(4) C(5) 119.8(5) . . yes
C(4) C(5) C(6) 120.1(5) . . yes
C(1) C(6) C(5) 120.4(5) . . yes
N(1) C(8) N(1) 180(2) . 13_555 yes
N(1) C(8) C(8) 180(8) . 13_555 yes
N(1) C(8) C(8) 0(5) 13_555 13_555 yes
Cu(2) C(9) C(8) 180(1) . . yes
Cu(2) C(9) C(8) 180(1) . 13_555 yes
C(8) C(9) C(8) 0(2) . 13_555 yes
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
I(1) Cu(1) 2.6896(6) . yes
I(1) Cu(1) 2.6896(6) 3_555 yes
I(1) Cu(2) 2.584(1) . yes
I(1) Cu(2) 2.584(1) 3_555 yes
Cu(1) P(1) 2.257(1) . yes
Cu(2) N(1) 2.077(5) . yes
P(1) C(1) 1.819(4) . yes
P(1) C(1) 1.819(4) 8_555 yes
P(1) C(1) 1.819(4) 11_555 yes
N(1) C(8) 1.05(2) . yes
N(1) C(8) 1.57(2) 13_555 yes
C(1) C(2) 1.381(6) . yes
C(1) C(6) 1.386(7) . yes
C(2) C(3) 1.414(7) . yes
C(3) C(4) 1.385(8) . yes
C(3) C(7) 1.508(8) . yes
C(4) C(5) 1.391(8) . yes
C(5) C(6) 1.405(8) . yes
C(8) C(8) 0.52(4) 13_555 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
I(1) Cu(1) 2.6896(6) .
I(1) Cu(1) 2.6896(6) 3_555
I(1) Cu(2) 2.584(1) .
I(1) Cu(2) 2.584(1) 3_555
Cu(1) Cu(2) 2.925(1) 4_555
C(4) C(4) 3.41(1) 51_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I(1) Cu(1) I(1) Cu(1) 59.31(2) . 5_555 4_555 yes
I(1) Cu(1) I(1) Cu(2) 6.42(3) . 5_555 . yes
I(1) Cu(1) I(1) Cu(2) 112.21(3) . 5_555 4_555 yes
I(1) Cu(1) I(1) Cu(1) -59.31(2) . 11_555 2_555 yes
I(1) Cu(1) I(1) Cu(2) -6.42(3) . 11_555 3_555 yes
I(1) Cu(1) I(1) Cu(2) -112.21(3) . 11_555 4_555 yes
I(1) Cu(1) P(1) C(1) -167.5(2) . . . yes
I(1) Cu(1) P(1) C(1) -47.5(2) . . 8_555 yes
I(1) Cu(1) P(1) C(1) 72.5(2) . . 11_555 yes
I(1) Cu(1) I(1) Cu(1) 59.31(2) 3_555 6_555 2_555 yes
I(1) Cu(1) I(1) Cu(2) 112.21(3) 3_555 6_555 2_555 yes
I(1) Cu(1) I(1) Cu(2) 6.42(3) 3_555 6_555 3_555 yes
I(1) Cu(1) I(1) Cu(1) -59.31(2) 3_555 9_555 4_555 yes
I(1) Cu(1) I(1) Cu(2) -6.42(3) 3_555 9_555 . yes
I(1) Cu(1) I(1) Cu(2) -112.21(3) 3_555 9_555 2_555 yes
I(1) Cu(1) P(1) C(1) -167.5(2) 3_555 3_555 3_555 yes
I(1) Cu(1) P(1) C(1) -47.5(2) 3_555 3_555 6_555 yes
I(1) Cu(1) P(1) C(1) 72.5(2) 3_555 3_555 9_555 yes
I(1) Cu(2) I(1) Cu(1) -7.02(3) . 5_555 . yes
I(1) Cu(2) I(1) Cu(1) -133.02(5) . 5_555 4_555 yes
I(1) Cu(2) I(1) Cu(2) -70.02(4) . 5_555 4_555 yes
I(1) Cu(2) I(1) Cu(1) 7.02(3) . 9_555 3_555 yes
I(1) Cu(2) I(1) Cu(1) 133.02(5) . 9_555 4_555 yes
I(1) Cu(2) I(1) Cu(2) 70.02(4) . 9_555 2_555 yes
I(1) Cu(2) I(1) Cu(1) -133.02(5) 3_555 6_555 2_555 yes
I(1) Cu(2) I(1) Cu(1) -7.02(3) 3_555 6_555 3_555 yes
I(1) Cu(2) I(1) Cu(2) -70.02(4) 3_555 6_555 2_555 yes
I(1) Cu(2) I(1) Cu(1) 7.02(3) 3_555 11_555 . yes
I(1) Cu(2) I(1) Cu(1) 133.02(5) 3_555 11_555 2_555 yes
I(1) Cu(2) I(1) Cu(2) 70.02(4) 3_555 11_555 4_555 yes
I(1) Cu(2) N(1) C(8) 0.0 3_555 3_555 3_555 yes
Cu(1) I(1) Cu(1) I(1) -59.31(2) . 3_555 6_555 yes
Cu(1) I(1) Cu(1) I(1) 59.31(2) . 3_555 9_555 yes
Cu(1) I(1) Cu(1) P(1) 180.0 . 3_555 3_555 yes
Cu(1) I(1) Cu(2) N(1) 117.0(2) . . . yes
Cu(1) I(1) Cu(2) N(1) -117.0(2) . 3_555 3_555 yes
Cu(1) I(1) Cu(1) I(1) 59.31(2) 5_555 4_555 2_555 yes
Cu(1) I(1) Cu(1) I(1) -59.31(2) 5_555 4_555 9_555 yes
Cu(1) I(1) Cu(1) P(1) 180.0 5_555 4_555 4_555 yes
Cu(1) I(1) Cu(2) N(1) -117.0(2) 5_555 . . yes
Cu(1) I(1) Cu(2) N(1) 117.0(2) 5_555 4_555 4_555 yes
Cu(1) I(1) Cu(1) I(1) -59.31(2) 11_555 2_555 2_555 yes
Cu(1) I(1) Cu(1) I(1) 59.31(2) 11_555 2_555 6_555 yes
Cu(1) I(1) Cu(1) P(1) 180.0 11_555 2_555 2_555 yes
Cu(1) I(1) Cu(2) N(1) 117.0(2) 11_555 3_555 3_555 yes
Cu(1) I(1) Cu(2) N(1) -117.0(2) 11_555 4_555 4_555 yes
Cu(1) P(1) C(1) C(2) 143.7(4) . . . yes
Cu(1) P(1) C(1) C(6) -34.6(4) . . . yes
Cu(1) P(1) C(1) C(2) 143.7(4) . 8_555 8_555 yes
Cu(1) P(1) C(1) C(6) -34.6(4) . 8_555 8_555 yes
Cu(1) P(1) C(1) C(2) 143.7(4) . 11_555 11_555 yes
Cu(1) P(1) C(1) C(6) -34.6(4) . 11_555 11_555 yes
Cu(2) I(1) Cu(1) P(1) -127.11(4) . . . yes
Cu(2) I(1) Cu(1) P(1) 127.11(4) . 3_555 3_555 yes
Cu(2) I(1) Cu(2) I(1) 70.02(4) . 3_555 6_555 yes
Cu(2) I(1) Cu(2) I(1) -70.02(4) . 3_555 11_555 yes
Cu(2) I(1) Cu(2) N(1) 180.0 . 3_555 3_555 yes
Cu(2) I(1) Cu(1) P(1) 127.11(4) 5_555 . . yes
Cu(2) I(1) Cu(1) P(1) -127.11(4) 5_555 4_555 4_555 yes
Cu(2) I(1) Cu(2) I(1) -70.02(4) 5_555 4_555 2_555 yes
Cu(2) I(1) Cu(2) I(1) 70.02(4) 5_555 4_555 11_555 yes
Cu(2) I(1) Cu(2) N(1) 180.0 5_555 4_555 4_555 yes
Cu(2) I(1) Cu(1) P(1) -127.11(4) 9_555 3_555 3_555 yes
Cu(2) I(1) Cu(1) P(1) 127.11(4) 9_555 4_555 4_555 yes
Cu(2) I(1) Cu(2) I(1) 70.02(4) 9_555 2_555 2_555 yes
Cu(2) I(1) Cu(2) I(1) -70.02(4) 9_555 2_555 6_555 yes
Cu(2) I(1) Cu(2) N(1) 180.0 9_555 2_555 2_555 yes
P(1) C(1) C(2) C(3) -178.6(4) . . . yes
P(1) C(1) C(6) C(5) 178.3(4) . . . yes
P(1) C(1) C(2) C(3) -178.6(4) 8_555 8_555 8_555 yes
P(1) C(1) C(6) C(5) 178.3(4) 8_555 8_555 8_555 yes
P(1) C(1) C(2) C(3) -178.6(4) 11_555 11_555 11_555 yes
P(1) C(1) C(6) C(5) 178.3(4) 11_555 11_555 11_555 yes
C(1) P(1) C(1) C(2) -90.7(3) . 8_555 8_555 yes
C(1) P(1) C(1) C(6) 91.0(5) . 8_555 8_555 yes
C(1) P(1) C(1) C(2) 18.1(4) . 11_555 11_555 yes
C(1) P(1) C(1) C(6) -160.2(4) . 11_555 11_555 yes
C(1) C(2) C(3) C(4) 1.6(7) . . . yes
C(1) C(2) C(3) C(7) -177.8(5) . . . yes
C(1) C(6) C(5) C(4) -0.7(9) . . . yes
C(2) C(1) C(6) C(5) -0.1(8) . . . yes
C(2) C(3) C(4) C(5) -2.4(8) . . . yes
C(3) C(2) C(1) C(6) -0.3(7) . . . yes
C(3) C(4) C(5) C(6) 2.0(8) . . . yes
C(5) C(4) C(3) C(7) 177.0(5) . . . yes
C(5) C(4) C(3) C(7) 177.0(5) . . . yes
