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#$Date: 2022-05-02 10:36:17 +0300 (Mon, 02 May 2022) $
#$Revision: 274780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105090.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_8105090
loop_
_publ_author_name
'Kama, Dumisani V.'
'Brink, Alice'
'Alberto, Roger'
'Roodt, Andreas'
_publ_section_title
;
 Crystal structure of hexacarbonyl-(μ2-methanoato-k2
 O:O′)-(μ2--bis(di-p-tolylphosphino)cyclohexylamine-κ2
 P:P′)dirhenium(I), C42H45NO8P2Re2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              303
_journal_page_last               305
_journal_paper_doi               10.1515/ncrs-2019-0632
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C42 H45 N O8 P2 Re2'
_chemical_formula_sum            'C42 H45 N O8 P2 Re2'
_chemical_formula_weight         1126.13
_chemical_name_systematic
;
fac-bis(hexacarbonyl-μ₂-methoxy)(μ₂-
bis(di-p-tolylphosphino) cyclohexylamine)dirhenium(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 121.383(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1612(7)
_cell_length_b                   13.0229(3)
_cell_length_c                   14.9180(4)
_cell_measurement_reflns_used    4842
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.631
_cell_measurement_theta_min      2.791
_cell_volume                     4007.2(2)
_computing_cell_refinement       'CrysAlisPro, Ver. 1.171.37.31 [1]'
_computing_data_collection       'CrysAlisPro, Ver. 1.171.37.31 [1]'
_computing_data_reduction        'CrysAlisPro, Ver. 1.171.37.31 [1]'
_computing_molecular_graphics    'Diamond 3.2 [4]'
_computing_publication_material  'Olex2-2009 [5]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXT-2018/2 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.748
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,

Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)

(compiled Jan 14 2014,18:38:05)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_description       cube
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.877
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²+3.2472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4325
_reflns_number_total             4842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0632_suppl.cif
_cod_data_source_block           exp_1115
_cod_database_code               8105090
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
 Fixed Sof: C1(0.5) H1(0.5) C4(0.5) H4A(0.5) H4B(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C)
;
loop_
_space_group_symop_operation_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'
'-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_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
Re1 Re 0.58118(2) 0.47544(2) 0.30458(2) 0.01828(5) Uani 1 1 d . . . . .
P1 P 0.57253(4) 0.28372(6) 0.30657(6) 0.01877(16) Uani 1 1 d . . . . .
O1 O 0.66629(15) 0.4689(2) 0.2088(3) 0.0434(7) Uani 1 1 d . . . . .
O2 O 0.70610(13) 0.4610(2) 0.5205(2) 0.0424(7) Uani 1 1 d . . . . .
O3 O 0.61366(14) 0.70554(19) 0.3340(2) 0.0410(7) Uani 1 1 d . . . . .
O4 O 0.50841(11) 0.48377(15) 0.34506(17) 0.0197(5) Uani 1 1 d . . . . .
N1 N 0.500000 0.2205(3) 0.250000 0.0287(9) Uani 1 2 d S T P . .
C1 C 0.5086(4) 0.1046(5) 0.2371(7) 0.0241(17) Uani 0.5 1 d . . . A -1
H1 H 0.556581 0.094189 0.279693 0.029 Uiso 0.5 1 calc R . . A -1
C2 C 0.4838(5) 0.0431(6) 0.2942(8) 0.038(2) Uani 0.496(10) 1 d . . . A -1
H2A H 0.435990 0.048198 0.256494 0.046 Uiso 0.496(10) 1 calc R . . A -1
H2B H 0.501635 0.071465 0.365639 0.046 Uiso 0.496(10) 1 calc R . . A -1
C3 C 0.5035(6) -0.0687(7) 0.3017(9) 0.044(3) Uani 0.496(10) 1 d . . . A -1
H3A H 0.550857 -0.074524 0.351472 0.052 Uiso 0.496(10) 1 calc R . . A -1
H3B H 0.481587 -0.109112 0.330528 0.052 Uiso 0.496(10) 1 calc R . . A -1
C4 C 0.4871(6) -0.1144(7) 0.1976(9) 0.053(3) Uani 0.5 1 d . . . A -1
H4A H 0.505993 -0.184083 0.209492 0.063 Uiso 0.5 1 calc R . . A -1
H4B H 0.439407 -0.121072 0.152260 0.063 Uiso 0.5 1 calc R . . A -1
C5 C 0.5115(5) -0.0512(6) 0.1421(8) 0.047(3) Uani 0.504(10) 1 d . . . A -1
H5A H 0.495894 -0.080693 0.071679 0.057 Uiso 0.504(10) 1 calc R . . A -1
H5B H 0.559528 -0.053007 0.181971 0.057 Uiso 0.504(10) 1 calc R . . A -1
C6 C 0.4889(4) 0.0589(6) 0.1306(7) 0.036(2) Uani 0.504(10) 1 d . . . A -1
H6A H 0.441146 0.061558 0.084157 0.043 Uiso 0.504(10) 1 calc R . . A -1
H6B H 0.508098 0.100007 0.097694 0.043 Uiso 0.504(10) 1 calc R . . A -1
C7 C 0.63491(18) 0.4684(2) 0.2450(3) 0.0269(7) Uani 1 1 d . . . . .
C8 C 0.65878(18) 0.4640(2) 0.4412(3) 0.0295(8) Uani 1 1 d . . . . .
C9 C 0.59822(17) 0.6212(3) 0.3189(3) 0.0266(7) Uani 1 1 d . . . . .
C10 C 0.51434(17) 0.5646(3) 0.4137(3) 0.0286(7) Uani 1 1 d . . . . .
H10A H 0.555539 0.557644 0.480574 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.478362 0.560876 0.426108 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.513205 0.630810 0.381605 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.61475(15) 0.2327(2) 0.4400(2) 0.0218(6) Uani 1 1 d . . . . .
C12 C 0.59915(15) 0.2794(3) 0.5081(2) 0.0249(7) Uani 1 1 d . . . . .
H12 H 0.573836 0.340372 0.486723 0.030 Uiso 1 1 calc R . . . .
C13 C 0.61998(17) 0.2384(3) 0.6068(3) 0.0284(7) Uani 1 1 d . . . . .
H13 H 0.607712 0.270622 0.651011 0.034 Uiso 1 1 calc R . . . .
C14 C 0.65837(19) 0.1513(3) 0.6413(3) 0.0337(8) Uani 1 1 d . . . . .
C15 C 0.6754(2) 0.1069(3) 0.5748(3) 0.0426(10) Uani 1 1 d . . . . .
H15 H 0.702661 0.048100 0.597864 0.051 Uiso 1 1 calc R . . . .
C16 C 0.65379(19) 0.1458(3) 0.4752(3) 0.0339(8) Uani 1 1 d . . . . .
H16 H 0.665750 0.112920 0.430889 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6830(2) 0.1061(3) 0.7492(3) 0.0486(11) Uani 1 1 d . . . . .
H17A H 0.730077 0.115346 0.792625 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.672644 0.032746 0.742582 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.662210 0.141122 0.782249 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.61410(15) 0.2363(2) 0.2422(2) 0.0213(6) Uani 1 1 d . . . . .
C22 C 0.58046(19) 0.2376(3) 0.1329(3) 0.0371(9) Uani 1 1 d . . . . .
H22 H 0.535541 0.253762 0.094648 0.044 Uiso 1 1 calc R . . . .
C23 C 0.6115(2) 0.2159(3) 0.0793(3) 0.0397(9) Uani 1 1 d . . . . .
H23 H 0.587404 0.217767 0.004730 0.048 Uiso 1 1 calc R . . . .
C24 C 0.67668(18) 0.1913(3) 0.1314(3) 0.0301(8) Uani 1 1 d . . . . .
C25 C 0.70951(17) 0.1906(3) 0.2400(3) 0.0340(8) Uani 1 1 d . . . . .
H25 H 0.754196 0.172912 0.278104 0.041 Uiso 1 1 calc R . . . .
C26 C 0.67974(16) 0.2145(3) 0.2948(3) 0.0275(7) Uani 1 1 d . . . . .
H26 H 0.704463 0.216029 0.369383 0.033 Uiso 1 1 calc R . . . .
C27 C 0.7106(2) 0.1713(3) 0.0718(3) 0.0454(10) Uani 1 1 d . . . . .
H27A H 0.721327 0.236923 0.052334 0.068 Uiso 1 1 calc GR . . . .
H27B H 0.681879 0.131837 0.008227 0.068 Uiso 1 1 calc GR . . . .
H27C H 0.750423 0.132338 0.116296 0.068 Uiso 1 1 calc GR . . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
O4 Re1 P1 91.01(5) 2_655 .
O4 Re1 P1 87.79(6) . .
O4 Re1 O4 76.12(10) . 2_655
C7 Re1 P1 92.20(10) . .
C7 Re1 O4 170.68(12) . .
C7 Re1 O4 94.56(13) . 2_655
C7 Re1 C8 88.04(16) . .
C7 Re1 C9 86.66(14) . .
C8 Re1 P1 87.25(10) . .
C8 Re1 O4 101.27(14) . .
C8 Re1 O4 176.93(12) . 2_655
C8 Re1 C9 85.67(14) . .
C9 Re1 P1 172.86(10) . .
C9 Re1 O4 96.11(11) . 2_655
C9 Re1 O4 94.47(11) . .
N1 P1 Re1 122.98(11) . .
N1 P1 C11 102.14(12) . .
N1 P1 C21 106.34(12) . .
C11 P1 Re1 111.88(10) . .
C21 P1 Re1 105.03(10) . .
C21 P1 C11 107.67(14) . .
Re1 O4 Re1 103.58(10) . 2_655
C10 O4 Re1 116.94(19) . 2_655
C10 O4 Re1 116.83(19) . .
P1 N1 P1 122.4(2) . 2_655
C1 N1 P1 125.3(4) . 2_655
C1 N1 P1 111.2(3) . .
N1 C1 H1 103.8 . .
C2 C1 N1 109.3(5) . .
C2 C1 H1 103.8 . .
C2 C1 C6 112.5(7) . .
C6 C1 N1 121.5(6) . .
C6 C1 H1 103.8 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 C3 110.6(8) . .
H2A C2 H2B 108.1 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C2 C3 H3A 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C4 C3 C2 113.4(7) . .
C4 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C3 C4 H4A 109.1 . .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C5 C4 C3 112.7(7) . .
C5 C4 H4A 109.1 . .
C5 C4 H4B 109.1 . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C4 C5 C6 111.2(8) . .
H5A C5 H5B 108.0 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C5 C6 C1 110.8(7) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
O1 C7 Re1 176.9(3) . .
O2 C8 Re1 176.5(3) . .
O3 C9 Re1 174.1(3) . .
O4 C10 H10A 109.5 . .
O4 C10 H10B 109.5 . .
O4 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P1 115.3(2) . .
C16 C11 P1 126.3(2) . .
C16 C11 C12 117.9(3) . .
C11 C12 H12 119.4 . .
C13 C12 C11 121.2(3) . .
C13 C12 H12 119.4 . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.8(3) . .
C14 C13 H13 119.6 . .
C13 C14 C15 117.9(3) . .
C13 C14 C17 122.0(3) . .
C15 C14 C17 120.1(3) . .
C14 C15 H15 119.1 . .
C14 C15 C16 121.9(3) . .
C16 C15 H15 119.1 . .
C11 C16 H16 119.9 . .
C15 C16 C11 120.3(3) . .
C15 C16 H16 119.9 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C22 C21 P1 117.9(2) . .
C26 C21 P1 123.7(2) . .
C26 C21 C22 117.7(3) . .
C21 C22 H22 119.5 . .
C23 C22 C21 120.9(3) . .
C23 C22 H22 119.5 . .
C22 C23 H23 119.2 . .
C22 C23 C24 121.7(3) . .
C24 C23 H23 119.2 . .
C23 C24 C25 116.8(3) . .
C23 C24 C27 121.1(3) . .
C25 C24 C27 122.1(4) . .
C24 C25 H25 118.8 . .
C26 C25 C24 122.4(3) . .
C26 C25 H25 118.8 . .
C21 C26 H26 119.7 . .
C25 C26 C21 120.6(3) . .
C25 C26 H26 119.7 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 P1 2.5069(8) .
Re1 O4 2.156(2) 2_655
Re1 O4 2.139(2) .
Re1 C7 1.919(4) .
Re1 C8 1.926(4) .
Re1 C9 1.930(3) .
P1 N1 1.7092(19) .
P1 C11 1.824(3) .
P1 C21 1.821(3) .
O1 C7 1.138(4) .
O2 C8 1.140(4) .
O3 C9 1.144(4) .
O4 C10 1.422(4) .
N1 C1 1.549(7) .
C1 H1 1.0000 .
C1 C2 1.502(10) .
C1 C6 1.522(11) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.518(12) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.511(12) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.490(15) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.512(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.394(4) .
C11 C16 1.389(4) .
C12 H12 0.9500 .
C12 C13 1.391(4) .
C13 H13 0.9500 .
C13 C14 1.384(5) .
C14 C15 1.384(5) .
C14 C17 1.514(5) .
C15 H15 0.9500 .
C15 C16 1.389(5) .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C21 C22 1.393(4) .
C21 C26 1.384(4) .
C22 H22 0.9500 .
C22 C23 1.379(5) .
C23 H23 0.9500 .
C23 C24 1.383(5) .
C24 C25 1.384(5) .
C24 C27 1.512(5) .
C25 H25 0.9500 .
C25 C26 1.377(5) .
C26 H26 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Re1 P1 N1 P1 -3.55(2) . . . 2_655
Re1 P1 N1 C1 164.8(3) . . . .
Re1 P1 C11 C12 50.9(3) . . . .
Re1 P1 C11 C16 -137.4(3) . . . .
Re1 P1 C21 C22 -80.1(3) . . . .
Re1 P1 C21 C26 89.3(3) . . . .
P1 N1 C1 C2 122.0(6) . . . .
P1 N1 C1 C2 -70.1(8) 2_655 . . .
P1 N1 C1 C6 63.5(7) 2_655 . . .
P1 N1 C1 C6 -104.4(7) . . . .
P1 C11 C12 C13 170.1(3) . . . .
P1 C11 C16 C15 -170.6(3) . . . .
P1 C21 C22 C23 171.3(3) . . . .
P1 C21 C26 C25 -172.3(3) . . . .
N1 P1 C11 C12 -82.4(3) . . . .
N1 P1 C11 C16 89.2(3) . . . .
N1 P1 C21 C22 51.6(3) . . . .
N1 P1 C21 C26 -139.0(3) . . . .
N1 C1 C2 C3 -168.7(7) . . . .
N1 C1 C6 C5 171.3(7) . . . .
C1 C2 C3 C4 -50.7(11) . . . .
C2 C1 C6 C5 -56.4(10) . . . .
C2 C3 C4 C5 51.8(11) . . . .
C3 C4 C5 C6 -53.6(11) . . . .
C4 C5 C6 C1 55.6(10) . . . .
C6 C1 C2 C3 53.3(10) . . . .
C11 P1 N1 P1 122.89(11) . . . 2_655
C11 P1 N1 C1 -68.8(3) . . . .
C11 P1 C21 C22 160.5(3) . . . .
C11 P1 C21 C26 -30.1(3) . . . .
C11 C12 C13 C14 1.7(5) . . . .
C12 C11 C16 C15 0.9(6) . . . .
C12 C13 C14 C15 0.2(6) . . . .
C12 C13 C14 C17 178.7(4) . . . .
C13 C14 C15 C16 -1.6(6) . . . .
C14 C15 C16 C11 1.1(6) . . . .
C16 C11 C12 C13 -2.3(5) . . . .
C17 C14 C15 C16 179.9(4) . . . .
C21 P1 N1 P1 -124.37(11) . . . 2_655
C21 P1 N1 C1 43.9(3) . . . .
C21 P1 C11 C12 165.8(2) . . . .
C21 P1 C11 C16 -22.5(4) . . . .
C21 C22 C23 C24 0.4(6) . . . .
C22 C21 C26 C25 -2.8(5) . . . .
C22 C23 C24 C25 -0.6(6) . . . .
C22 C23 C24 C27 -177.8(4) . . . .
C23 C24 C25 C26 -1.0(5) . . . .
C24 C25 C26 C21 2.8(6) . . . .
C26 C21 C22 C23 1.3(5) . . . .
C27 C24 C25 C26 176.2(3) . . . .
