#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:00:24 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178544 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/51/4065132.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_4065132
loop_
_publ_author_name
'Braunschweig, Holger'
'Drisch, Michael'
'Friedrich, Maria'
'Kupfer, Thomas'
'Radacki, Krzysztof'
_publ_section_title
;
 Metal-Enriched [3]Trochrocenophanes: Bimetallic Metalloarenophanes by
 Coordination to Chelating Bis(phosphanyls)
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5202
_journal_paper_doi               10.1021/om200577b
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C36 H30 Cr P2'
_chemical_formula_sum            'C36 H30 Cr P2'
_chemical_formula_weight         576.54
_chemical_name_common
;
?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6348(2)
_cell_length_b                   18.6822(5)
_cell_length_c                   8.9345(2)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.39
_cell_volume                     1420.67(6)
_computing_cell_refinement       'Saint+ ver. 7.53A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2008.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.53A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            44480
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.96993
_exptl_absorpt_correction_T_min  0.87282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2004/1 (Brucker Nonius 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0490
_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)+(0.0191P)²+1.7563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                3543
_reflns_number_total             3960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200577b_si_001.cif
_cod_data_source_block           1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065132
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
P1 P 0.12130(6) 0.63991(3) 0.27813(6) 0.02229(12) Uani 1 1 d . . .
C1_1 C 0.22474(18) 0.62698(10) 0.4734(2) 0.0229(4) Uani 1 1 d D A .
C2_1 C 0.2267(2) 0.68379(11) 0.5759(2) 0.0300(4) Uani 1 1 d D . .
H2_1 H 0.1688 0.7261 0.5452 0.036 Uiso 1 1 calc R A .
C3_1 C 0.3119(2) 0.67914(12) 0.7211(2) 0.0342(5) Uani 1 1 d D A .
H3_1 H 0.3120 0.7182 0.7892 0.041 Uiso 1 1 calc R . .
C4_1 C 0.3968(2) 0.61816(12) 0.7679(2) 0.0331(5) Uani 1 1 d D . .
H4_1 H 0.4550 0.6152 0.8679 0.040 Uiso 1 1 calc R A .
C5_1 C 0.3965(2) 0.56154(12) 0.6683(2) 0.0347(5) Uani 1 1 d D A .
H5_1 H 0.4550 0.5195 0.6999 0.042 Uiso 1 1 calc R . .
C6_1 C 0.3106(2) 0.56583(11) 0.5218(2) 0.0284(4) Uani 1 1 d D . .
H6_1 H 0.3108 0.5266 0.4543 0.034 Uiso 1 1 calc R A .
C1_2 C -0.0723(6) 0.6588(3) 0.3236(6) 0.0180(6) Uani 0.524(9) 1 d PDU A 1
C2_2 C -0.1448(7) 0.6205(3) 0.4270(7) 0.0248(4) Uani 0.524(9) 1 d PDU A 1
H2_2 H -0.0895 0.5827 0.4837 0.030 Uiso 0.524(9) 1 calc PR A 1
C3_2 C -0.2958(7) 0.6369(3) 0.4479(6) 0.0279(5) Uani 0.524(9) 1 d PDU A 1
H3_2 H -0.3435 0.6104 0.5187 0.034 Uiso 0.524(9) 1 calc PR A 1
C4_2 C -0.3773(5) 0.6917(2) 0.3659(5) 0.0262(11) Uani 0.524(9) 1 d PDU A 1
H4_2 H -0.4811 0.7029 0.3803 0.031 Uiso 0.524(9) 1 calc PR A 1
C5_2 C -0.3080(5) 0.7305(2) 0.2627(5) 0.0279(11) Uani 0.524(9) 1 d PDU A 1
H5_2 H -0.3641 0.7682 0.2063 0.033 Uiso 0.524(9) 1 calc PR A 1
C6_2 C -0.1558(4) 0.7140(2) 0.2418(5) 0.0227(10) Uani 0.524(9) 1 d PDU A 1
H6_2 H -0.1085 0.7407 0.1710 0.027 Uiso 0.524(9) 1 calc PR A 1
C1_3 C -0.0848(6) 0.6544(3) 0.3004(7) 0.0180(6) Uani 0.476(9) 1 d PDU A 2
C2_3 C -0.1465(8) 0.6255(4) 0.4223(8) 0.0248(4) Uani 0.476(9) 1 d PDU A 2
H2_3 H -0.0806 0.5982 0.4971 0.030 Uiso 0.476(9) 1 calc PR A 2
C3_3 C -0.3022(8) 0.6363(3) 0.4352(7) 0.0279(5) Uani 0.476(9) 1 d PDU A 2
H3_3 H -0.3427 0.6164 0.5186 0.034 Uiso 0.476(9) 1 calc PR A 2
C4_3 C -0.3988(6) 0.6759(3) 0.3270(6) 0.0296(13) Uani 0.476(9) 1 d PDU A 2
H4_3 H -0.5057 0.6833 0.3358 0.035 Uiso 0.476(9) 1 calc PR A 2
C5_3 C -0.3397(5) 0.7048(3) 0.2059(7) 0.0340(13) Uani 0.476(9) 1 d PDU A 2
H5_3 H -0.4064 0.7320 0.1316 0.041 Uiso 0.476(9) 1 calc PR A 2
C6_3 C -0.1836(5) 0.6943(3) 0.1922(6) 0.0282(12) Uani 0.476(9) 1 d PDU A 2
H6_3 H -0.1439 0.7144 0.1086 0.034 Uiso 0.476(9) 1 calc PR A 2
Cr1 Cr 0.03846(6) 0.49254(3) -0.00018(7) 0.01750(14) Uani 0.50 1 d PD . .
C1_4 C -0.1039(5) 0.4565(4) -0.2110(4) 0.0171(10) Uani 0.50 1 d PDU . 1
C2_4 C -0.2045(3) 0.4815(2) -0.1123(4) 0.0256(9) Uani 0.50 1 d PDU B 1
H2_4 H -0.2805 0.4540 -0.0722 0.031 Uiso 0.50 1 calc PR B 1
C3_4 C -0.1712(3) 0.55501(17) -0.0841(5) 0.0306(9) Uani 0.50 1 d PDU B 1
H3_4 H -0.2225 0.5854 -0.0226 0.037 Uiso 0.50 1 calc PR B 1
C4_4 C -0.0491(7) 0.5759(3) -0.1627(6) 0.0255(12) Uani 0.50 1 d PDU B 1
H4_4 H -0.0027 0.6220 -0.1620 0.031 Uiso 0.50 1 calc PR B 1
C5_4 C -0.0096(11) 0.5148(3) -0.2423(2) 0.0208(12) Uani 0.50 1 d PDU B 1
H5_4 H 0.0677 0.5133 -0.3064 0.025 Uiso 0.50 1 calc PR B 1
C1_5 C 0.1354(6) 0.5525(4) 0.2028(4) 0.0180(12) Uani 0.50 1 d PDU A 2
C2_5 C 0.2499(3) 0.54736(19) 0.1076(4) 0.0219(8) Uani 0.50 1 d PDU A 2
H2_5 H 0.3057 0.5902 0.0957 0.026 Uiso 0.50 1 calc PR A 2
C3_5 C 0.2931(2) 0.48744(15) 0.0277(4) 0.0257(8) Uani 0.50 1 d PDU A 2
H3_5 H 0.3727 0.4955 -0.0319 0.031 Uiso 0.50 1 calc PR A 2
C4_5 C 0.2332(3) 0.41713(13) 0.0251(4) 0.0281(9) Uani 0.50 1 d PDU A 2
H4_5 H 0.2792 0.3839 -0.0348 0.034 Uiso 0.50 1 calc PR A 2
C5_5 C 0.1144(4) 0.38946(13) 0.0993(4) 0.0259(8) Uani 0.50 1 d PDU A 2
H5_5 H 0.0888 0.3404 0.0810 0.031 Uiso 0.50 1 calc PR A 2
C6_5 C 0.0288(9) 0.4257(2) 0.1973(4) 0.0239(13) Uani 0.50 1 d PDU A 2
H6_5 H -0.0443 0.3972 0.2391 0.029 Uiso 0.50 1 calc PR A 2
C7_5 C 0.0360(10) 0.4982(3) 0.2423(3) 0.0203(16) Uani 0.50 1 d PDU A 2
H7_5 H -0.0350 0.5123 0.3074 0.024 Uiso 0.50 1 calc PR 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'
P P 0.1023 0.0942 '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_3
C1_5 P1 C1_2 112.7(2) .
C1_5 P1 C1_1 100.7(2) .
C1_2 P1 C1_1 97.55(17) .
C1_5 P1 C1_3 107.7(2) .
C1_1 P1 C1_3 103.90(19) .
C1_2 P1 C1_4 103.2(2) 3_565
C1_1 P1 C1_4 100.10(18) 3_565
C1_3 P1 C1_4 98.5(2) 3_565
C6_1 C1_1 C2_1 118.20(18) .
C6_1 C1_1 P1 123.48(14) .
C2_1 C1_1 P1 118.15(15) .
C3_1 C2_1 C1_1 120.81(19) .
C3_1 C2_1 H2_1 119.6 .
C1_1 C2_1 H2_1 119.6 .
C4_1 C3_1 C2_1 120.50(19) .
C4_1 C3_1 H3_1 119.8 .
C2_1 C3_1 H3_1 119.8 .
C3_1 C4_1 C5_1 119.56(19) .
C3_1 C4_1 H4_1 120.2 .
C5_1 C4_1 H4_1 120.2 .
C4_1 C5_1 C6_1 120.2(2) .
C4_1 C5_1 H5_1 119.9 .
C6_1 C5_1 H5_1 119.9 .
C1_1 C6_1 C5_1 120.70(19) .
C1_1 C6_1 H6_1 119.7 .
C5_1 C6_1 H6_1 119.7 .
C6_2 C1_2 C2_2 118.4(3) .
C6_2 C1_2 P1 116.1(4) .
C2_2 C1_2 P1 125.4(3) .
C3_2 C2_2 C1_2 121.0(3) .
C3_2 C2_2 H2_2 119.5 .
C1_2 C2_2 H2_2 119.5 .
C4_2 C3_2 C2_2 120.0(4) .
C4_2 C3_2 H3_2 120.0 .
C2_2 C3_2 H3_2 120.0 .
C3_2 C4_2 C5_2 120.1(3) .
C3_2 C4_2 H4_2 119.9 .
C5_2 C4_2 H4_2 119.9 .
C4_2 C5_2 C6_2 119.8(3) .
C4_2 C5_2 H5_2 120.1 .
C6_2 C5_2 H5_2 120.1 .
C5_2 C6_2 C1_2 120.7(3) .
C5_2 C6_2 H6_2 119.7 .
C1_2 C6_2 H6_2 119.7 .
C6_3 C1_3 C2_3 118.6(4) .
C6_3 C1_3 P1 119.5(4) .
C2_3 C1_3 P1 121.9(4) .
C3_3 C2_3 C1_3 120.8(4) .
C3_3 C2_3 H2_3 119.6 .
C1_3 C2_3 H2_3 119.6 .
C4_3 C3_3 C2_3 120.0(4) .
C4_3 C3_3 H3_3 120.0 .
C2_3 C3_3 H3_3 120.0 .
C5_3 C4_3 C3_3 119.9(4) .
C5_3 C4_3 H4_3 120.0 .
C3_3 C4_3 H4_3 120.0 .
C4_3 C5_3 C6_3 120.4(4) .
C4_3 C5_3 H5_3 119.8 .
C6_3 C5_3 H5_3 119.8 .
C5_3 C6_3 C1_3 120.3(4) .
C5_3 C6_3 H6_3 119.9 .
C1_3 C6_3 H6_3 119.9 .
C5_4 C1_4 C2_4 107.6(5) .
C5_4 C1_4 P1 133.3(3) 3_565
C2_4 C1_4 P1 119.1(4) 3_565
C3_4 C2_4 C1_4 107.6(4) .
C3_4 C2_4 H2_4 126.2 .
C1_4 C2_4 H2_4 126.2 .
C4_4 C3_4 C2_4 109.0(4) .
C4_4 C3_4 H3_4 125.5 .
C2_4 C3_4 H3_4 125.5 .
C3_4 C4_4 C5_4 106.9(5) .
C3_4 C4_4 H4_4 126.6 .
C5_4 C4_4 H4_4 126.6 .
C4_4 C5_4 C1_4 109.0(6) .
C4_4 C5_4 H5_4 125.5 .
C1_4 C5_4 H5_4 125.5 .
C7_5 C1_5 C2_5 128.3(5) .
C7_5 C1_5 P1 118.8(3) .
C2_5 C1_5 P1 113.0(3) .
C3_5 C2_5 C1_5 129.1(3) .
C3_5 C2_5 H2_5 115.5 .
C1_5 C2_5 H2_5 115.5 .
C4_5 C3_5 C2_5 128.3(3) .
C4_5 C3_5 H3_5 115.9 .
C2_5 C3_5 H3_5 115.9 .
C5_5 C4_5 C3_5 128.9(3) .
C5_5 C4_5 H4_5 115.6 .
C3_5 C4_5 H4_5 115.6 .
C4_5 C5_5 C6_5 127.9(3) .
C4_5 C5_5 H5_5 116.0 .
C6_5 C5_5 H5_5 116.0 .
C5_5 C6_5 C7_5 129.5(4) .
C5_5 C6_5 H6_5 115.3 .
C7_5 C6_5 H6_5 115.3 .
C6_5 C7_5 C1_5 128.1(5) .
C6_5 C7_5 H7_5 115.9 .
C1_5 C7_5 H7_5 115.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1_5 1.778(6) .
P1 C1_2 1.820(5) .
P1 C1_1 1.8374(19) .
P1 C1_3 1.844(6) .
P1 C1_4 1.896(7) 3_565
C1_1 C6_1 1.391(3) .
C1_1 C2_1 1.400(2) .
C2_1 C3_1 1.382(3) .
C2_1 H2_1 0.9500 .
C3_1 C4_1 1.381(3) .
C3_1 H3_1 0.9500 .
C4_1 C5_1 1.382(3) .
C4_1 H4_1 0.9500 .
C5_1 C6_1 1.394(3) .
C5_1 H5_1 0.9500 .
C6_1 H6_1 0.9500 .
C1_2 C6_2 1.393(4) .
C1_2 C2_2 1.397(3) .
C2_2 C3_2 1.382(3) .
C2_2 H2_2 0.9500 .
C3_2 C4_2 1.381(4) .
C3_2 H3_2 0.9500 .
C4_2 C5_2 1.385(4) .
C4_2 H4_2 0.9500 .
C5_2 C6_2 1.392(4) .
C5_2 H5_2 0.9500 .
C6_2 H6_2 0.9500 .
C1_3 C6_3 1.393(4) .
C1_3 C2_3 1.398(3) .
C2_3 C3_3 1.384(4) .
C2_3 H2_3 0.9500 .
C3_3 C4_3 1.381(4) .
C3_3 H3_3 0.9500 .
C4_3 C5_3 1.381(4) .
C4_3 H4_3 0.9500 .
C5_3 C6_3 1.388(4) .
C5_3 H5_3 0.9500 .
C6_3 H6_3 0.9500 .
C1_4 C5_4 1.417(3) .
C1_4 C2_4 1.417(3) .
C1_4 P1 1.896(7) 3_565
C2_4 C3_4 1.416(3) .
C2_4 H2_4 0.9500 .
C3_4 C4_4 1.416(3) .
C3_4 H3_4 0.9500 .
C4_4 C5_4 1.416(3) .
C4_4 H4_4 0.9500 .
C5_4 H5_4 0.9500 .
C1_5 C7_5 1.411(2) .
C1_5 C2_5 1.412(2) .
C2_5 C3_5 1.411(2) .
C2_5 H2_5 0.9500 .
C3_5 C4_5 1.411(2) .
C3_5 H3_5 0.9500 .
C4_5 C5_5 1.410(2) .
C4_5 H4_5 0.9500 .
C5_5 C6_5 1.411(2) .
C5_5 H5_5 0.9500 .
C6_5 C7_5 1.411(2) .
C6_5 H6_5 0.9500 .
C7_5 H7_5 0.9500 .
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_1
C1_5 P1 C1_1 C6_1 10.47(16) .
C1_2 P1 C1_1 C6_1 125.4(2) .
C1_3 P1 C1_1 C6_1 121.9(2) .
C1_4 P1 C1_1 C6_1 20.51(18) 3_565
C1_5 P1 C1_1 C2_1 -174.39(14) .
C1_2 P1 C1_1 C2_1 -59.44(19) .
C1_3 P1 C1_1 C2_1 -62.9(2) .
C1_4 P1 C1_1 C2_1 -164.35(16) 3_565
C6_1 C1_1 C2_1 C3_1 0.04(5) .
P1 C1_1 C2_1 C3_1 -175.36(10) .
C1_1 C2_1 C3_1 C4_1 -0.01(6) .
C2_1 C3_1 C4_1 C5_1 0.11(12) .
C3_1 C4_1 C5_1 C6_1 -0.23(16) .
C2_1 C1_1 C6_1 C5_1 -0.16(12) .
P1 C1_1 C6_1 C5_1 174.98(12) .
C4_1 C5_1 C6_1 C1_1 0.26(16) .
C1_5 P1 C1_2 C6_2 -116.8(4) .
C1_1 P1 C1_2 C6_2 138.2(3) .
C1_3 P1 C1_2 C6_2 -70(2) .
C1_4 P1 C1_2 C6_2 -119.5(3) 3_565
C1_5 P1 C1_2 C2_2 60.0(3) .
C1_1 P1 C1_2 C2_2 -45.0(2) .
C1_3 P1 C1_2 C2_2 107(3) .
C1_4 P1 C1_2 C2_2 57.3(3) 3_565
C6_2 C1_2 C2_2 C3_2 0.04(6) .
P1 C1_2 C2_2 C3_2 -176.7(3) .
C1_2 C2_2 C3_2 C4_2 0.03(6) .
C2_2 C3_2 C4_2 C5_2 -0.05(13) .
C3_2 C4_2 C5_2 C6_2 0.00(18) .
C4_2 C5_2 C6_2 C1_2 0.07(18) .
C2_2 C1_2 C6_2 C5_2 -0.09(13) .
P1 C1_2 C6_2 C5_2 176.9(3) .
C1_5 P1 C1_3 C6_3 -100.5(4) .
C1_2 P1 C1_3 C6_3 125(3) .
C1_1 P1 C1_3 C6_3 153.2(3) .
C1_4 P1 C1_3 C6_3 -104.1(4) 3_565
C1_5 P1 C1_3 C2_3 78.5(3) .
C1_2 P1 C1_3 C2_3 -56(3) .
C1_1 P1 C1_3 C2_3 -27.7(3) .
C1_4 P1 C1_3 C2_3 74.9(3) 3_565
C6_3 C1_3 C2_3 C3_3 0.03(6) .
P1 C1_3 C2_3 C3_3 -179.0(4) .
C1_3 C2_3 C3_3 C4_3 0.01(6) .
C2_3 C3_3 C4_3 C5_3 -0.02(13) .
C3_3 C4_3 C5_3 C6_3 -0.01(18) .
C4_3 C5_3 C6_3 C1_3 0.05(18) .
C2_3 C1_3 C6_3 C5_3 -0.06(13) .
P1 C1_3 C6_3 C5_3 179.0(4) .
C5_4 C1_4 C2_4 C3_4 0.1(5) .
P1 C1_4 C2_4 C3_4 -178.0(3) 3_565
C1_4 C2_4 C3_4 C4_4 -0.8(4) .
C2_4 C3_4 C4_4 C5_4 1.2(5) .
C3_4 C4_4 C5_4 C1_4 -1.1(6) .
C2_4 C1_4 C5_4 C4_4 0.6(6) .
P1 C1_4 C5_4 C4_4 178.4(4) 3_565
C1_2 P1 C1_5 C7_5 -26.6(6) .
C1_1 P1 C1_5 C7_5 76.4(5) .
C1_3 P1 C1_5 C7_5 -32.1(6) .
C1_4 P1 C1_5 C7_5 -11.1(16) 3_565
C1_2 P1 C1_5 C2_5 153.4(4) .
C1_1 P1 C1_5 C2_5 -103.6(4) .
C1_3 P1 C1_5 C2_5 147.9(4) .
C1_4 P1 C1_5 C2_5 169(2) 3_565
C7_5 C1_5 C2_5 C3_5 0.5(10) .
P1 C1_5 C2_5 C3_5 -179.5(3) .
C1_5 C2_5 C3_5 C4_5 -1.0(7) .
C2_5 C3_5 C4_5 C5_5 1.0(6) .
C3_5 C4_5 C5_5 C6_5 -1.5(6) .
C4_5 C5_5 C6_5 C7_5 2.1(9) .
C5_5 C6_5 C7_5 C1_5 -2.0(12) .
C2_5 C1_5 C7_5 C6_5 0.8(12) .
P1 C1_5 C7_5 C6_5 -179.2(5) .
