#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/61/4086170.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_4086170
loop_
_publ_author_name
'Huber, Raffael'
'Bigler, Raphael'
'Mezzetti, Antonio'
_publ_section_title
;
 Chiral Iron(II) NPPN Complexes: Synthesis and Application in the
 Asymmetric Strecker Reaction of Azomethine Imines
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3374
_journal_paper_doi               10.1021/acs.organomet.5b00357
_journal_volume                  34
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C50 H65.39 B2 F8 Fe N4 O0.7 P2'
_chemical_formula_weight         1025.02
_chemical_melting_point          ?
_chemical_name_common            '[Fe(CNtBu)2(NPPN)](BF4)2 ú 0.70 H2O'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9540(4)
_cell_length_b                   10.9540(4)
_cell_length_c                   41.6585(19)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.37
_cell_volume                     4998.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            48759
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.397
_diffrn_reflns_theta_min         1.922
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0788 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8709.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 2388 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.002(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0393
_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)+(0.0371P)²+3.4931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6192
_reflns_number_total             6887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00357_si_004.cif
_cod_data_source_block           new5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        4998.6(4)
_cod_original_formula_sum        'C50 H65.39 B2 F8 Fe N4 O0.70 P2'
_cod_database_code               4086170
#BEGIN Tags that were not found in dictionaries:
_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   0.832
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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_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
Fe1 Fe 0.22485(3) 0.22485(3) 0.0000 0.01442(12) Uani 1 2 d S T P . .
P1 P 0.10076(6) 0.13628(6) 0.03604(2) 0.01193(13) Uani 1 1 d . . . . .
N1 N 0.3575(2) 0.0948(2) 0.00679(5) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.3697(3) 0.3804(2) 0.04722(6) 0.0322(6) Uani 1 1 d . . . . .
C8 C 0.1725(2) 0.0231(2) 0.06174(6) 0.0123(5) Uani 1 1 d . . . . .
C9 C 0.1044(2) -0.0293(2) 0.08654(6) 0.0156(5) Uani 1 1 d . . . . .
H2 H 0.0223 -0.0044 0.0898 0.019 Uiso 1 1 calc R U . . .
C10 C 0.1553(3) -0.1176(2) 0.10653(6) 0.0179(5) Uani 1 1 d . . . . .
H3 H 0.1073 -0.1542 0.1229 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2759(3) -0.1518(3) 0.10253(6) 0.0194(5) Uani 1 1 d . . . . .
H4 H 0.3116 -0.2101 0.1166 0.023 Uiso 1 1 calc R U . . .
C12 C 0.3445(3) -0.1010(3) 0.07801(6) 0.0174(5) Uani 1 1 d . . . . .
H5 H 0.4272 -0.1251 0.0753 0.021 Uiso 1 1 calc R U . . .
C13 C 0.2933(2) -0.0141(2) 0.05701(6) 0.0135(5) Uani 1 1 d . . . . .
C14 C 0.3735(2) 0.0219(3) 0.03074(6) 0.0164(5) Uani 1 1 d . . . . .
H7 H 0.4520 -0.0151 0.0314 0.020 Uiso 1 1 calc R U . . .
C15 C 0.4655(3) 0.0899(3) -0.01594(7) 0.0258(7) Uani 1 1 d . . . . .
H8 H 0.4409 0.1341 -0.0359 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5007(3) -0.0397(3) -0.02590(7) 0.0300(7) Uani 1 1 d . . . . .
H9A H 0.4300 -0.0799 -0.0363 0.036 Uiso 1 1 calc R U . . .
H9B H 0.5231 -0.0876 -0.0066 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6086(3) -0.0367(5) -0.04928(8) 0.0452(11) Uani 1 1 d . . . . .
H10A H 0.6319 -0.1211 -0.0552 0.054 Uiso 1 1 calc R U . . .
H10B H 0.5850 0.0073 -0.0691 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7166(3) 0.0274(4) -0.03345(9) 0.0489(12) Uani 1 1 d . . . . .
H11A H 0.7414 -0.0182 -0.0140 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7867 0.0286 -0.0484 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6831(3) 0.1568(4) -0.02434(10) 0.0484(12) Uani 1 1 d . . . . .
H12A H 0.6634 0.2037 -0.0440 0.058 Uiso 1 1 calc R U . . .
H12B H 0.7538 0.1964 -0.0138 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5734(3) 0.1594(3) -0.00159(9) 0.0328(8) Uani 1 1 d . . . . .
H13A H 0.5965 0.1220 0.0192 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5493 0.2451 0.0025 0.039 Uiso 1 1 calc R U . . .
C1 C -0.0148(2) 0.0495(2) 0.01396(6) 0.0131(5) Uani 1 1 d . . . . .
H14A H -0.0537 -0.0113 0.0282 0.016 Uiso 1 1 calc R U . . .
H14B H -0.0788 0.1050 0.0057 0.016 Uiso 1 1 calc R U . . .
C2 C 0.0148(3) 0.2229(3) 0.06576(6) 0.0178(5) Uani 1 1 d . . . . .
C3 C 0.0767(3) 0.3018(3) 0.08649(7) 0.0251(6) Uani 1 1 d . . . . .
H16 H 0.1625 0.3120 0.0845 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0137(4) 0.3651(3) 0.10994(8) 0.0360(8) Uani 1 1 d . . . . .
H17 H 0.0559 0.4206 0.1235 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1102(4) 0.3480(3) 0.11376(8) 0.0386(9) Uani 1 1 d . . . . .
H18 H -0.1532 0.3922 0.1298 0.046 Uiso 1 1 calc R U . . .
C6 C -0.1719(3) 0.2667(3) 0.09429(8) 0.0317(7) Uani 1 1 d . . . . .
H19 H -0.2566 0.2527 0.0975 0.038 Uiso 1 1 calc R U . . .
C7 C -0.1102(3) 0.2052(3) 0.06995(7) 0.0225(6) Uani 1 1 d . . . . .
H20 H -0.1533 0.1512 0.0562 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3097(3) 0.3203(3) 0.03073(7) 0.0238(6) Uani 1 1 d . . . . .
C22 C 0.4425(4) 0.4623(3) 0.06775(8) 0.0375(9) Uani 1 1 d . . . . .
C23 C 0.3622(4) 0.5014(3) 0.09633(9) 0.0405(9) Uani 1 1 d . . . . .
H23A H 0.2876 0.5403 0.0883 0.061 Uiso 1 1 calc R U . . .
H23B H 0.4073 0.5594 0.1098 0.061 Uiso 1 1 calc R U . . .
H23C H 0.3406 0.4294 0.1091 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4774(4) 0.5716(4) 0.04805(11) 0.0504(11) Uani 1 1 d . . . . .
H24A H 0.5249 0.5451 0.0294 0.076 Uiso 1 1 calc R U . . .
H24B H 0.5267 0.6273 0.0611 0.076 Uiso 1 1 calc R U . . .
H24C H 0.4035 0.6137 0.0408 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5515(4) 0.3900(4) 0.07872(10) 0.0422(9) Uani 1 1 d . . . . .
H25A H 0.5240 0.3201 0.0915 0.063 Uiso 1 1 calc R U . . .
H25B H 0.6045 0.4420 0.0918 0.063 Uiso 1 1 calc R U . . .
H25C H 0.5968 0.3606 0.0600 0.063 Uiso 1 1 calc R U . . .
O1 O 0.1826(6) 0.8174(6) 0.2500 0.074(2) Uani 0.698(7) 2 d S T P . .
H1W H 0.199(5) 0.753(5) 0.2390(13) 0.030(15) Uiso 0.698(7) 1 d . . P . .
B1 B 0.1960(3) 0.5920(4) 0.17555(9) 0.0275(8) Uani 1 1 d . . . . .
F1 F 0.1511(2) 0.4748(2) 0.17676(5) 0.0450(6) Uani 1 1 d . . . . .
F4A F 0.3167(3) 0.5974(4) 0.17591(10) 0.0382(10) Uani 0.698(7) 1 d . . P A 1
F3A F 0.1446(3) 0.6406(4) 0.14811(11) 0.0518(13) Uani 0.698(7) 1 d . . P A 1
F2A F 0.1420(3) 0.6466(4) 0.20264(9) 0.0536(13) Uani 0.698(7) 1 d . . P A 1
F2B F 0.2529(15) 0.6168(9) 0.2055(3) 0.109(7) Uani 0.302(7) 1 d . . P A 2
F3B F 0.1376(6) 0.6954(7) 0.1668(2) 0.035(2) Uani 0.302(7) 1 d . . P A 2
F4B F 0.3020(13) 0.5896(16) 0.1547(5) 0.137(9) Uani 0.302(7) 1 d . . P A 2
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
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
C21 Fe1 C21 85.13(17) . 7
C21 Fe1 N1 86.70(12) . .
C21 Fe1 N1 92.47(12) 7 .
C21 Fe1 N1 92.47(12) . 7
C21 Fe1 N1 86.70(12) 7 7
N1 Fe1 N1 178.88(13) . 7
C21 Fe1 P1 94.80(9) . .
C21 Fe1 P1 175.42(10) 7 .
N1 Fe1 P1 92.09(6) . .
N1 Fe1 P1 88.73(7) 7 .
C21 Fe1 P1 175.42(10) . 7
C21 Fe1 P1 94.79(9) 7 7
N1 Fe1 P1 88.73(7) . 7
N1 Fe1 P1 92.09(6) 7 7
P1 Fe1 P1 85.64(4) . 7
C8 P1 C2 100.29(12) . .
C8 P1 C1 103.93(12) . .
C2 P1 C1 104.73(12) . .
C8 P1 Fe1 115.29(9) . .
C2 P1 Fe1 122.83(10) . .
C1 P1 Fe1 107.87(8) . .
C14 N1 C15 110.8(2) . .
C14 N1 Fe1 129.21(19) . .
C15 N1 Fe1 119.38(17) . .
C21 N2 C22 177.2(3) . .
C9 C8 C13 119.3(2) . .
C9 C8 P1 119.0(2) . .
C13 C8 P1 121.66(19) . .
C10 C9 C8 120.9(2) . .
C11 C10 C9 119.9(2) . .
C10 C11 C12 119.9(3) . .
C11 C12 C13 120.9(3) . .
C8 C13 C12 119.1(2) . .
C8 C13 C14 126.7(2) . .
C12 C13 C14 114.1(2) . .
N1 C14 C13 131.7(3) . .
N1 C15 C20 113.6(3) . .
N1 C15 C16 110.0(3) . .
C20 C15 C16 111.9(3) . .
C15 C20 C19 110.4(3) . .
C18 C19 C20 109.5(3) . .
C17 C18 C19 110.6(3) . .
C18 C17 C16 111.3(3) . .
C15 C16 C17 110.9(3) . .
C1 C1 P1 107.60(12) 7 .
C7 C2 C3 119.1(3) . .
C7 C2 P1 121.3(2) . .
C3 C2 P1 119.4(2) . .
C4 C3 C2 120.3(3) . .
C5 C4 C3 120.3(3) . .
C4 C5 C6 120.0(3) . .
C5 C6 C7 120.2(3) . .
C6 C7 C2 120.0(3) . .
N2 C21 Fe1 173.5(3) . .
N2 C22 C24 107.8(3) . .
N2 C22 C25 106.6(3) . .
C24 C22 C25 112.6(3) . .
N2 C22 C23 108.0(3) . .
C24 C22 C23 110.3(4) . .
C25 C22 C23 111.4(3) . .
F4A B1 F1 113.5(3) . .
F3B B1 F1 128.5(4) . .
F4A B1 F3A 113.6(4) . .
F1 B1 F3A 104.2(3) . .
F4A B1 F2A 113.1(4) . .
F1 B1 F2A 102.5(3) . .
F3A B1 F2A 109.2(4) . .
F3B B1 F2B 106.5(7) . .
F1 B1 F2B 107.6(5) . .
F3B B1 F4B 103.5(6) . .
F1 B1 F4B 106.9(8) . .
F2B B1 F4B 100.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C21 1.896(3) .
Fe1 C21 1.896(3) 7
Fe1 N1 2.054(2) .
Fe1 N1 2.054(2) 7
Fe1 P1 2.2458(7) .
Fe1 P1 2.2458(7) 7
P1 C8 1.817(3) .
P1 C2 1.823(3) .
P1 C1 1.831(2) .
N1 C14 1.290(3) .
N1 C15 1.516(3) .
N2 C21 1.157(4) .
N2 C22 1.474(4) .
C8 C9 1.397(3) .
C8 C13 1.399(4) .
C9 C10 1.392(4) .
C10 C11 1.383(4) .
C11 C12 1.385(4) .
C12 C13 1.409(3) .
C13 C14 1.458(3) .
C15 C20 1.528(5) .
C15 C16 1.528(4) .
C20 C19 1.532(4) .
C19 C18 1.526(6) .
C18 C17 1.512(7) .
C17 C16 1.531(5) .
C1 C1 1.531(5) 7
C2 C7 1.393(4) .
C2 C3 1.397(4) .
C3 C4 1.382(5) .
C4 C5 1.379(6) .
C5 C6 1.381(5) .
C6 C7 1.392(4) .
C22 C24 1.501(5) .
C22 C25 1.504(5) .
C22 C23 1.541(6) .
B1 F4A 1.324(5) .
B1 F3B 1.351(7) .
B1 F1 1.376(5) .
B1 F3A 1.381(5) .
B1 F2A 1.407(5) .
B1 F2B 1.420(10) .
B1 F4B 1.449(11) .
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_4
C2 P1 C8 C9 40.9(2) .
C1 P1 C8 C9 -67.3(2) .
Fe1 P1 C8 C9 174.89(17) .
C2 P1 C8 C13 -140.1(2) .
C1 P1 C8 C13 111.7(2) .
Fe1 P1 C8 C13 -6.1(2) .
C13 C8 C9 C10 0.1(4) .
P1 C8 C9 C10 179.2(2) .
C8 C9 C10 C11 1.8(4) .
C9 C10 C11 C12 -2.0(4) .
C10 C11 C12 C13 0.3(4) .
C9 C8 C13 C12 -1.9(4) .
P1 C8 C13 C12 179.1(2) .
C9 C8 C13 C14 173.8(2) .
P1 C8 C13 C14 -5.2(4) .
C11 C12 C13 C8 1.7(4) .
C11 C12 C13 C14 -174.5(3) .
C15 N1 C14 C13 -173.7(3) .
Fe1 N1 C14 C13 15.8(4) .
C8 C13 C14 N1 1.8(5) .
C12 C13 C14 N1 177.6(3) .
C14 N1 C15 C20 50.9(3) .
Fe1 N1 C15 C20 -137.5(2) .
C14 N1 C15 C16 -75.4(3) .
Fe1 N1 C15 C16 96.2(2) .
N1 C15 C20 C19 178.9(2) .
C16 C15 C20 C19 -55.8(3) .
C15 C20 C19 C18 58.2(4) .
C20 C19 C18 C17 -59.8(4) .
C19 C18 C17 C16 58.2(4) .
N1 C15 C16 C17 -179.3(3) .
C20 C15 C16 C17 53.4(3) .
C18 C17 C16 C15 -54.4(4) .
C8 P1 C1 C1 -81.4(2) 7
C2 P1 C1 C1 173.8(2) 7
Fe1 P1 C1 C1 41.4(2) 7
C8 P1 C2 C7 -101.2(2) .
C1 P1 C2 C7 6.3(3) .
Fe1 P1 C2 C7 129.5(2) .
C8 P1 C2 C3 73.8(2) .
C1 P1 C2 C3 -178.7(2) .
Fe1 P1 C2 C3 -55.6(2) .
C7 C2 C3 C4 -2.6(4) .
P1 C2 C3 C4 -177.7(2) .
C2 C3 C4 C5 2.0(5) .
C3 C4 C5 C6 0.5(5) .
C4 C5 C6 C7 -2.5(5) .
C5 C6 C7 C2 1.8(5) .
C3 C2 C7 C6 0.7(4) .
P1 C2 C7 C6 175.7(2) .
