#------------------------------------------------------------------------------
#$Date: 2022-09-08 03:14:59 +0300 (Thu, 08 Sep 2022) $
#$Revision: 277727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567605.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_1567605
loop_
_publ_author_name
'Kwon, Hyejin'
'Newell, Brian S.'
'Bruns, Carson J.'
_publ_section_title
;
 Redox-Switchable Host-Guest Complexes of Metallocenes and
 [8]Cycloparaphenylene
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR03852H
_journal_year                    2022
_chemical_formula_moiety         'C48 H32, C10 H10 Co, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C58 H42 Co F12 P2'
_chemical_formula_weight         1087.78
_chemical_name_common            'CoCp2 8CPP'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.1520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.1212(11)
_cell_length_b                   13.7764(4)
_cell_length_c                   24.9606(7)
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    250.(2)
_cell_measurement_theta_max      32.1040
_cell_measurement_theta_min      2.1992
_cell_volume                     10165.4(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection
'Bruker Instrument Service V6.2.9 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material
'Bruker (2021). APEX4. Bruker AXS LLC, Madison, WI, USA'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      250.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 QUEST'
_diffrn_measurement_device_type  'Fixed χ'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            250138
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_type              'Siemans KFF Mo2K-90'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4440
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.141
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9999
_refine_ls_number_restraints     626
_refine_ls_restrained_S_all      2.350
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.1332
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4156
_refine_ls_wR_factor_ref         0.4512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8364
_reflns_number_total             9999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nr03852h2.cif
_cod_data_source_block           cb15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1567605
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.750000 1.250000 0.500000 0.0500(4) Uani d . P S 1 . .
Co Co2 0.500000 0.500000 0.500000 0.0578(4) Uani d . P S 1 . .
C C1 0.81919(14) 1.3126(3) 0.3652(2) 0.0506(9) Uani d . . . 1 . .
C C2 0.78094(15) 1.2857(3) 0.2992(2) 0.0499(9) Uani d . . . 1 . .
H H2 0.764975 1.333155 0.264457 0.060000 Uiso calc U . R 1 . .
C C3 0.84634(16) 1.2368(4) 0.4109(3) 0.0593(11) Uani d . . . 1 . .
H H3 0.875171 1.250970 0.452534 0.071000 Uiso calc U . R 1 . .
C C4 0.76607(15) 1.1906(3) 0.2839(2) 0.0506(9) Uani d . . . 1 . .
H H4 0.739798 1.174745 0.239275 0.061000 Uiso calc U . R 1 . .
C C5 0.83143(16) 1.1419(4) 0.3958(3) 0.0576(11) Uani d . . . 1 . .
H H5 0.849965 1.092839 0.427885 0.069000 Uiso calc U . R 1 . .
C C6 0.78952(15) 1.1174(3) 0.3339(2) 0.0491(9) Uani d . . . 1 . .
C C7 0.76696(16) 1.0269(3) 0.3310(2) 0.0497(9) Uani d . . . 1 . .
C C8 0.72111(16) 1.0279(3) 0.2986(2) 0.0514(9) Uani d . . . 1 . .
H H8 0.702086 1.071823 0.262300 0.062000 Uiso calc U . R 1 . .
C C9 0.79250(18) 0.9483(3) 0.3756(3) 0.0583(11) Uani d . . . 1 . .
H H9 0.822231 0.938402 0.392101 0.070000 Uiso calc U . R 1 . .
C C10 0.70271(17) 0.9650(3) 0.3187(2) 0.0542(10) Uani d . . . 1 . .
H H10 0.671457 0.966954 0.295379 0.065000 Uiso calc U . R 1 . .
C C11 0.77395(19) 0.8857(3) 0.3952(3) 0.0601(11) Uani d . . . 1 . .
H H11 0.791211 0.832911 0.424148 0.072000 Uiso calc U . R 1 . .
C C12 0.72972(18) 0.8992(3) 0.3727(2) 0.0578(11) Uani d . . . 1 . .
C C13 0.7154(2) 0.8689(3) 0.4124(3) 0.0586(12) Uani d . . . 1 . .
C C14 0.6711(2) 0.8604(4) 0.3857(3) 0.0671(13) Uani d . . . 1 . .
H H14 0.648710 0.849808 0.338016 0.080000 Uiso calc U . R 1 . .
C C15 0.7483(2) 0.8686(3) 0.4856(3) 0.0627(12) Uani d . . . 1 . .
H H15 0.779123 0.863261 0.506390 0.075000 Uiso calc U . R 1 . .
C C16 0.6582(2) 0.8667(4) 0.4262(3) 0.0655(13) Uani d . . . 1 . .
H H16 0.627587 0.859290 0.405998 0.079000 Uiso calc U . R 1 . .
C C17 0.73582(19) 0.8760(3) 0.5272(3) 0.0589(11) Uani d . . . 1 . .
H H17 0.758223 0.875278 0.575555 0.071000 Uiso calc U . R 1 . .
C C18 0.69100(19) 0.8843(3) 0.4983(2) 0.0571(11) Uani d . . . 1 . .
C C19 0.67873(17) 0.9323(3) 0.5376(2) 0.0556(11) Uani d . . . 1 . .
C C20 0.64121(17) 0.9918(4) 0.5045(3) 0.0622(12) Uani d . . . 1 . .
H H20 0.616926 0.980276 0.457636 0.075000 Uiso calc U . R 1 . .
C C21 0.7095(2) 0.9409(3) 0.6094(2) 0.0612(12) Uani d . . . 1 . .
H H21 0.732293 0.893866 0.635474 0.073000 Uiso calc U . R 1 . .
C C22 0.63779(16) 1.0672(4) 0.5370(3) 0.0647(12) Uani d . . . 1 . .
H H22 0.611387 1.105142 0.512680 0.078000 Uiso calc U . R 1 . .
C C23 0.70708(19) 1.0175(4) 0.6430(2) 0.0570(11) Uani d . . . 1 . .
H H23 0.728532 1.021940 0.691342 0.068000 Uiso calc U . R 1 . .
C C24 0.67378(15) 1.0873(4) 0.6067(2) 0.0528(10) Uani d . . . 1 . .
C C25 0.5740(2) 0.8104(4) 0.1758(3) 0.0739(16) Uani d . . . 1 A 1
C C26 0.6178(2) 0.8007(6) 0.1989(4) 0.087(2) Uani d . . . 1 A 1
H H26 0.629932 0.846063 0.186374 0.105000 Uiso calc U . R 1 A 1
C C27 0.5601(2) 0.7554(4) 0.2048(4) 0.0743(16) Uani d . . . 1 A 1
H H27 0.532737 0.770037 0.195907 0.089000 Uiso calc U . R 1 A 1
C C28 0.6439(2) 0.7201(5) 0.2421(3) 0.0766(15) Uani d . . . 1 A 1
H H28 0.673493 0.711537 0.257495 0.092000 Uiso calc U . R 1 A 1
C C29 0.5867(2) 0.6770(6) 0.2480(4) 0.0860(18) Uani d . . . 1 A 1
H H29 0.577277 0.638461 0.267957 0.103000 Uiso calc U . R 1 A 1
C C30 0.62733(18) 0.6572(6) 0.2608(3) 0.0749(16) Uani d . . . 1 A 1
C C31 0.6446(2) 0.5508(6) 0.2800(3) 0.0875(19) Uani d . . . 1 A 1
C C32 0.6694(2) 0.5228(7) 0.2605(5) 0.098(2) Uani d . . . 1 A 1
H H32 0.683970 0.568527 0.252660 0.118000 Uiso calc U . R 1 A 1
C C33 0.6295(4) 0.4897(7) 0.3001(5) 0.112(3) Uani d . . . 1 A 1
H H33 0.618887 0.511910 0.323125 0.135000 Uiso calc U . R 1 A 1
C C34 0.6723(3) 0.4173(8) 0.2521(6) 0.113(3) Uani d . . . 1 A 1
H H34 0.690813 0.394252 0.242114 0.135000 Uiso calc U . R 1 A 1
C C35 0.6289(4) 0.3827(8) 0.2869(4) 0.115(3) Uani d . . . 1 A 1
H H35 0.615696 0.337404 0.297609 0.138000 Uiso calc U . R 1 A 1
C C36 0.64825(19) 0.3553(6) 0.2589(3) 0.0819(18) Uani d . . . 1 A 1
C C37 0.6328(3) 0.2583(6) 0.2179(4) 0.088(2) Uani d . . . 1 A 1
C C38 0.6416(2) 0.2433(5) 0.1739(4) 0.0846(19) Uani d . . . 1 A 1
H H38 0.666747 0.273807 0.182441 0.102000 Uiso calc U . R 1 A 1
C C39 0.6035(3) 0.1961(7) 0.2145(5) 0.105(2) Uani d . . . 1 A 1
H H39 0.602595 0.193170 0.251284 0.126000 Uiso calc U . R 1 A 1
C C40 0.6139(2) 0.1829(6) 0.1153(4) 0.096(2) Uani d . . . 1 A 1
H H40 0.620069 0.172438 0.084825 0.115000 Uiso calc U . R 1 A 1
C C41 0.5746(3) 0.1364(6) 0.1562(4) 0.105(2) Uani d . . . 1 A 1
H H41 0.554061 0.094760 0.153692 0.126000 Uiso calc U . R 1 A 1
C C42 0.5763(3) 0.1389(4) 0.1047(4) 0.0851(19) Uani d . . . 1 A 1
C C43 0.5364(3) 0.1134(4) 0.0310(5) 0.0882(19) Uani d . . . 1 A 1
C C44 0.5407(3) 0.1008(4) -0.0189(5) 0.094(2) Uani d . . . 1 A 1
H H44 0.568947 0.083948 -0.006429 0.113000 Uiso calc U . R 1 A 1
C C45 0.4936(3) 0.1274(4) 0.0119(4) 0.0770(16) Uani d . . . 1 A 1
H H45 0.489628 0.129062 0.045486 0.092000 Uiso calc U . R 1 A 1
C C46 0.5024(3) 0.1131(5) -0.0900(5) 0.0910(19) Uani d . . . 1 A 1
H H46 0.505285 0.104342 -0.124479 0.109000 Uiso calc U . R 1 A 1
C C47 0.4565(2) 0.1387(4) -0.0585(4) 0.0789(16) Uani d . . . 1 A 1
H H47 0.427406 0.147204 -0.071948 0.095000 Uiso calc U . R 1 A 1
C C48 0.4616(2) 0.1378(4) -0.1076(4) 0.0713(15) Uani d . . . 1 A 1
C C1_1 0.4624(4) 0.5179(13) 0.3994(5) 0.165(5) Uani d U . D 1 B 1
H H1_1 0.472414 0.543762 0.373982 0.198000 Uiso calc U . R 1 B 1
C C2_1 0.4447(4) 0.5689(11) 0.4231(7) 0.187(5) Uani d U . D 1 B 1
H H2_1 0.439304 0.639800 0.418988 0.225000 Uiso calc U . R 1 B 1
C C3_1 0.4343(3) 0.5045(14) 0.4514(7) 0.173(5) Uani d U . D 1 B 1
H H3_1 0.420440 0.520354 0.473085 0.207000 Uiso calc U . R 1 B 1
C C4_1 0.4457(4) 0.4164(12) 0.4462(7) 0.167(5) Uani d U . D 1 B 1
H H4_1 0.441355 0.355082 0.462060 0.201000 Uiso calc U . R 1 B 1
C C5_1 0.4619(5) 0.4251(12) 0.4139(7) 0.175(5) Uani d U . D 1 B 1
H H5_1 0.472688 0.370360 0.402015 0.210000 Uiso calc U . R 1 B 1
C C1_2 0.7650(5) 1.1403(9) 0.4651(8) 0.172(5) Uani d U . D 1 C 1
H H1_2 0.789651 1.140280 0.462003 0.206000 Uiso calc U . R 1 C 1
C C2_2 0.7231(6) 1.1677(11) 0.4158(6) 0.197(7) Uani d U . D 1 C 1
H H2_2 0.710849 1.191538 0.369538 0.236000 Uiso calc U . R 1 C 1
C C3_2 0.6997(5) 1.1557(11) 0.4385(9) 0.202(7) Uani d U . D 1 C 1
H H3_2 0.667106 1.169461 0.411638 0.242000 Uiso calc U . R 1 C 1
C C4_2 0.7269(6) 1.1239(9) 0.5019(10) 0.186(5) Uani d U . D 1 C 1
H H4_2 0.717987 1.107592 0.530499 0.223000 Uiso calc U . R 1 C 1
C C5_2 0.7694(5) 1.1142(6) 0.5218(6) 0.159(5) Uani d U . D 1 C 1
H H5_2 0.796597 1.087647 0.565959 0.191000 Uiso calc U . R 1 C 1
P P1_3 0.55821(16) 1.2862(4) 0.3714(2) 0.1706(15) Uani d U . D 1 . .
F F1_3 0.5074(4) 1.2888(17) 0.3240(8) 0.341(10) Uani d U . D 1 . .
F F2_3 0.5595(6) 1.1856(12) 0.3994(10) 0.341(9) Uani d U . D 1 . .
F F3_3 0.6102(4) 1.2836(17) 0.4182(8) 0.333(9) Uani d U . D 1 . .
F F4_3 0.5578(8) 1.3803(11) 0.3424(10) 0.337(9) Uani d U . D 1 . .
F F5_3 0.5567(7) 1.2509(15) 0.3117(7) 0.333(9) Uani d U . D 1 . .
F F6_3 0.5616(6) 1.3268(18) 0.4307(6) 0.376(12) Uani d U . D 1 . .
P P1_4 0.58327(11) 0.6279(3) 0.41529(17) 0.1309(10) Uani d U . D 1 . .
F F1_4 0.6267(3) 0.6254(9) 0.4233(4) 0.200(4) Uani d U . D 1 . .
F F2_4 0.5988(4) 0.5322(6) 0.4526(5) 0.211(4) Uani d U . D 1 . .
F F3_4 0.5393(3) 0.6206(10) 0.4058(7) 0.251(6) Uani d U . D 1 . .
F F4_4 0.5676(4) 0.7260(8) 0.3776(7) 0.226(5) Uani d U . D 1 . .
F F5_4 0.6033(4) 0.6961(7) 0.4785(5) 0.196(4) Uani d U . D 1 . .
F F6_4 0.5524(5) 0.5891(10) 0.3412(4) 0.278(7) Uani d U . D 1 . .
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'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5_2 Co1 C5_2 7_676 . 180.000000 ?
C5_2 Co1 C4_2 7_676 7_676 40.9(4) ?
C5_2 Co1 C4_2 . 7_676 139.1(4) ?
C5_2 Co1 C4_2 7_676 . 139.1(4) ?
C5_2 Co1 C4_2 . . 40.9(4) ?
C4_2 Co1 C4_2 7_676 . 180.000000 ?
C5_2 Co1 C3_2 7_676 7_676 66.6(5) ?
C5_2 Co1 C3_2 . 7_676 113.4(5) ?
C4_2 Co1 C3_2 7_676 7_676 38.4(4) ?
C4_2 Co1 C3_2 . 7_676 141.6(4) ?
C5_2 Co1 C3_2 7_676 . 113.4(5) ?
C5_2 Co1 C3_2 . . 66.6(5) ?
C4_2 Co1 C3_2 7_676 . 141.6(4) ?
C4_2 Co1 C3_2 . . 38.4(4) ?
C3_2 Co1 C3_2 7_676 . 180.000000 ?
C5_2 Co1 C1_2 7_676 7_676 40.3(4) ?
C5_2 Co1 C1_2 . 7_676 139.7(4) ?
C4_2 Co1 C1_2 7_676 7_676 66.3(6) ?
C4_2 Co1 C1_2 . 7_676 113.7(6) ?
C3_2 Co1 C1_2 7_676 7_676 64.7(6) ?
C3_2 Co1 C1_2 . 7_676 115.3(6) ?
C5_2 Co1 C1_2 7_676 . 139.7(4) ?
C5_2 Co1 C1_2 . . 40.3(4) ?
C4_2 Co1 C1_2 7_676 . 113.7(6) ?
C4_2 Co1 C1_2 . . 66.3(6) ?
C3_2 Co1 C1_2 7_676 . 115.3(6) ?
C3_2 Co1 C1_2 . . 64.7(6) ?
C1_2 Co1 C1_2 7_676 . 180.000000 ?
C5_2 Co1 C2_2 7_676 . 113.3(5) ?
C5_2 Co1 C2_2 . . 66.7(5) ?
C4_2 Co1 C2_2 7_676 . 114.5(6) ?
C4_2 Co1 C2_2 . . 65.5(6) ?
C3_2 Co1 C2_2 7_676 . 141.2(4) ?
C3_2 Co1 C2_2 . . 38.8(4) ?
C1_2 Co1 C2_2 7_676 . 141.7(4) ?
C1_2 Co1 C2_2 . . 38.3(4) ?
C5_2 Co1 C2_2 7_676 7_676 66.7(5) ?
C5_2 Co1 C2_2 . 7_676 113.3(5) ?
C4_2 Co1 C2_2 7_676 7_676 65.5(6) ?
C4_2 Co1 C2_2 . 7_676 114.5(6) ?
C3_2 Co1 C2_2 7_676 7_676 38.8(4) ?
C3_2 Co1 C2_2 . 7_676 141.2(4) ?
C1_2 Co1 C2_2 7_676 7_676 38.3(4) ?
C1_2 Co1 C2_2 . 7_676 141.7(4) ?
C2_2 Co1 C2_2 . 7_676 180.000000 ?
C5_1 Co2 C5_1 . 5_666 180.000000 ?
C5_1 Co2 C1_1 . . 39.6(4) ?
C5_1 Co2 C1_1 5_666 . 140.4(4) ?
C5_1 Co2 C1_1 . 5_666 140.4(4) ?
C5_1 Co2 C1_1 5_666 5_666 39.6(4) ?
C1_1 Co2 C1_1 . 5_666 180.0(10) ?
C5_1 Co2 C4_1 . . 38.3(4) ?
C5_1 Co2 C4_1 5_666 . 141.6(4) ?
C1_1 Co2 C4_1 . . 66.4(5) ?
C1_1 Co2 C4_1 5_666 . 113.6(5) ?
C5_1 Co2 C4_1 . 5_666 141.7(4) ?
C5_1 Co2 C4_1 5_666 5_666 38.4(4) ?
C1_1 Co2 C4_1 . 5_666 113.6(5) ?
C1_1 Co2 C4_1 5_666 5_666 66.4(5) ?
C4_1 Co2 C4_1 . 5_666 180.000000 ?
C5_1 Co2 C2_1 . . 65.9(6) ?
C5_1 Co2 C2_1 5_666 . 114.1(6) ?
C1_1 Co2 C2_1 . . 39.8(4) ?
C1_1 Co2 C2_1 5_666 . 140.2(4) ?
C4_1 Co2 C2_1 . . 66.6(6) ?
C4_1 Co2 C2_1 5_666 . 113.4(6) ?
C5_1 Co2 C2_1 . 5_666 114.1(6) ?
C5_1 Co2 C2_1 5_666 5_666 65.9(6) ?
C1_1 Co2 C2_1 . 5_666 140.2(4) ?
C1_1 Co2 C2_1 5_666 5_666 39.8(4) ?
C4_1 Co2 C2_1 . 5_666 113.4(6) ?
C4_1 Co2 C2_1 5_666 5_666 66.6(6) ?
C2_1 Co2 C2_1 . 5_666 180.0(7) ?
C5_1 Co2 C3_1 . . 64.5(6) ?
C5_1 Co2 C3_1 5_666 . 115.5(6) ?
C1_1 Co2 C3_1 . . 66.1(5) ?
C1_1 Co2 C3_1 5_666 . 113.9(5) ?
C4_1 Co2 C3_1 . . 39.1(4) ?
C4_1 Co2 C3_1 5_666 . 140.9(4) ?
C2_1 Co2 C3_1 . . 39.6(4) ?
C2_1 Co2 C3_1 5_666 . 140.4(4) ?
C5_1 Co2 C3_1 . 5_666 115.5(6) ?
C5_1 Co2 C3_1 5_666 5_666 64.5(6) ?
C1_1 Co2 C3_1 . 5_666 113.9(5) ?
C1_1 Co2 C3_1 5_666 5_666 66.1(5) ?
C4_1 Co2 C3_1 . 5_666 140.9(4) ?
C4_1 Co2 C3_1 5_666 5_666 39.1(4) ?
C2_1 Co2 C3_1 . 5_666 140.4(4) ?
C2_1 Co2 C3_1 5_666 5_666 39.6(4) ?
C3_1 Co2 C3_1 . 5_666 180.0(3) ?
C2 C1 C3 . . 116.5(4) ?
C2 C1 C24 . 7_676 122.9(4) ?
C3 C1 C24 . 7_676 119.0(4) ?
C4 C2 C1 . . 121.2(4) ?
C4 C2 H2 . . 119.400000 ?
C1 C2 H2 . . 119.400000 ?
C5 C3 C1 . . 121.1(4) ?
C5 C3 H3 . . 119.400000 ?
C1 C3 H3 . . 119.400000 ?
C2 C4 C6 . . 121.1(4) ?
C2 C4 H4 . . 119.500000 ?
C6 C4 H4 . . 119.500000 ?
C3 C5 C6 . . 121.3(5) ?
C3 C5 H5 . . 119.300000 ?
C6 C5 H5 . . 119.300000 ?
C5 C6 C4 . . 116.9(4) ?
C5 C6 C7 . . 118.7(4) ?
C4 C6 C7 . . 122.3(4) ?
C8 C7 C9 . . 117.1(4) ?
C8 C7 C6 . . 119.7(4) ?
C9 C7 C6 . . 120.9(4) ?
C7 C8 C10 . . 121.3(4) ?
C7 C8 H8 . . 119.300000 ?
C10 C8 H8 . . 119.300000 ?
C11 C9 C7 . . 120.3(5) ?
C11 C9 H9 . . 119.800000 ?
C7 C9 H9 . . 119.800000 ?
C8 C10 C12 . . 121.3(5) ?
C8 C10 H10 . . 119.300000 ?
C12 C10 H10 . . 119.300000 ?
C9 C11 C12 . . 121.6(4) ?
C9 C11 H11 . . 119.200000 ?
C12 C11 H11 . . 119.200000 ?
C10 C12 C11 . . 115.9(4) ?
C10 C12 C13 . . 118.5(5) ?
C11 C12 C13 . . 123.8(5) ?
C14 C13 C15 . . 116.2(5) ?
C14 C13 C12 . . 124.5(5) ?
C15 C13 C12 . . 117.9(5) ?
C13 C14 C16 . . 122.5(5) ?
C13 C14 H14 . . 118.800000 ?
C16 C14 H14 . . 118.800000 ?
C17 C15 C13 . . 121.2(6) ?
C17 C15 H15 . . 119.400000 ?
C13 C15 H15 . . 119.400000 ?
C14 C16 C18 . . 120.3(5) ?
C14 C16 H16 . . 119.800000 ?
C18 C16 H16 . . 119.900000 ?
C18 C17 C15 . . 120.7(5) ?
C18 C17 H17 . . 119.600000 ?
C15 C17 H17 . . 119.600000 ?
C17 C18 C16 . . 117.2(4) ?
C17 C18 C19 . . 119.8(4) ?
C16 C18 C19 . . 121.4(5) ?
C20 C19 C21 . . 115.5(5) ?
C20 C19 C18 . . 120.7(4) ?
C21 C19 C18 . . 121.8(5) ?
C22 C20 C19 . . 123.0(5) ?
C22 C20 H20 . . 118.500000 ?
C19 C20 H20 . . 118.500000 ?
C23 C21 C19 . . 121.2(5) ?
C23 C21 H21 . . 119.400000 ?
C19 C21 H21 . . 119.400000 ?
C20 C22 C24 . . 119.9(5) ?
C20 C22 H22 . . 120.000000 ?
C24 C22 H22 . . 120.000000 ?
C21 C23 C24 . . 121.3(5) ?
C21 C23 H23 . . 119.400000 ?
C24 C23 H23 . . 119.400000 ?
C23 C24 C22 . . 116.7(5) ?
C23 C24 C1 . 7_676 121.2(4) ?
C22 C24 C1 . 7_676 120.6(5) ?
C27 C25 C26 . . 119.7(7) ?
C27 C25 C48 . 5_665 118.7(6) ?
C26 C25 C48 . 5_665 119.9(5) ?
C25 C26 C28 . . 118.2(6) ?
C25 C26 H26 . . 120.900000 ?
C28 C26 H26 . . 120.900000 ?
C25 C27 C29 . . 119.9(6) ?
C25 C27 H27 . . 120.000000 ?
C29 C27 H27 . . 120.000000 ?
C30 C28 C26 . . 121.1(6) ?
C30 C28 H28 . . 119.500000 ?
C26 C28 H28 . . 119.500000 ?
C30 C29 C27 . . 118.9(6) ?
C30 C29 H29 . . 120.500000 ?
C27 C29 H29 . . 120.500000 ?
C28 C30 C29 . . 120.1(7) ?
C28 C30 C31 . . 121.6(6) ?
C29 C30 C31 . . 116.5(6) ?
C33 C31 C32 . . 122.3(9) ?
C33 C31 C30 . . 122.2(7) ?
C32 C31 C30 . . 114.2(7) ?
C31 C32 C34 . . 117.3(8) ?
C31 C32 H32 . . 121.300000 ?
C34 C32 H32 . . 121.300000 ?
C31 C33 C35 . . 120.4(7) ?
C31 C33 H33 . . 119.800000 ?
C35 C33 H33 . . 119.800000 ?
C36 C34 C32 . . 119.2(7) ?
C36 C34 H34 . . 120.400000 ?
C32 C34 H34 . . 120.400000 ?
C36 C35 C33 . . 116.6(8) ?
C36 C35 H35 . . 121.700000 ?
C33 C35 H35 . . 121.700000 ?
C34 C36 C35 . . 121.8(9) ?
C34 C36 C37 . . 118.0(7) ?
C35 C36 C37 . . 118.6(8) ?
C38 C37 C39 . . 117.8(9) ?
C38 C37 C36 . . 118.8(7) ?
C39 C37 C36 . . 122.2(8) ?
C37 C38 C40 . . 121.6(7) ?
C37 C38 H38 . . 119.200000 ?
C40 C38 H38 . . 119.200000 ?
C37 C39 C41 . . 120.3(8) ?
C37 C39 H39 . . 119.900000 ?
C41 C39 H39 . . 119.900000 ?
C38 C40 C42 . . 117.0(7) ?
C38 C40 H40 . . 121.500000 ?
C42 C40 H40 . . 121.500000 ?
C42 C41 C39 . . 120.0(8) ?
C42 C41 H41 . . 120.000000 ?
C39 C41 H41 . . 120.000000 ?
C41 C42 C40 . . 119.4(8) ?
C41 C42 C43 . . 123.0(7) ?
C40 C42 C43 . . 116.7(7) ?
C44 C43 C45 . . 119.7(8) ?
C44 C43 C42 . . 122.1(7) ?
C45 C43 C42 . . 116.3(7) ?
C43 C44 C46 . . 120.1(7) ?
C43 C44 H44 . . 120.000000 ?
C46 C44 H44 . . 120.000000 ?
C43 C45 C47 . . 118.6(6) ?
C43 C45 H45 . . 120.700000 ?
C47 C45 H45 . . 120.700000 ?
C48 C46 C44 . . 119.5(6) ?
C48 C46 H46 . . 120.200000 ?
C44 C46 H46 . . 120.200000 ?
C48 C47 C45 . . 121.5(6) ?
C48 C47 H47 . . 119.300000 ?
C45 C47 H47 . . 119.300000 ?
C47 C48 C46 . . 119.8(7) ?
C47 C48 C25 . 5_665 117.8(5) ?
C46 C48 C25 . 5_665 120.4(6) ?
C5_1 C1_1 C2_1 . . 106.5(10) ?
C5_1 C1_1 Co2 . . 69.9(6) ?
C2_1 C1_1 Co2 . . 70.5(6) ?
C5_1 C1_1 H1_1 . . 126.700000 ?
C2_1 C1_1 H1_1 . . 126.700000 ?
Co2 C1_1 H1_1 . . 126.700000 ?
C3_1 C2_1 C1_1 . . 106.5(10) ?
C3_1 C2_1 Co2 . . 70.1(5) ?
C1_1 C2_1 Co2 . . 69.6(5) ?
C3_1 C2_1 H2_1 . . 126.700000 ?
C1_1 C2_1 H2_1 . . 126.700000 ?
Co2 C2_1 H2_1 . . 126.700000 ?
C4_1 C3_1 C2_1 . . 109.3(11) ?
C4_1 C3_1 Co2 . . 70.4(5) ?
C2_1 C3_1 Co2 . . 70.3(5) ?
C4_1 C3_1 H3_1 . . 125.300000 ?
C2_1 C3_1 H3_1 . . 125.300000 ?
Co2 C3_1 H3_1 . . 125.300000 ?
C5_1 C4_1 C3_1 . . 107.0(11) ?
C5_1 C4_1 Co2 . . 70.3(7) ?
C3_1 C4_1 Co2 . . 70.5(6) ?
C5_1 C4_1 H4_1 . . 126.500000 ?
C3_1 C4_1 H4_1 . . 126.500000 ?
Co2 C4_1 H4_1 . . 126.500000 ?
C4_1 C5_1 C1_1 . . 110.7(11) ?
C4_1 C5_1 Co2 . . 71.4(7) ?
C1_1 C5_1 Co2 . . 70.4(6) ?
C4_1 C5_1 H5_1 . . 124.700000 ?
C1_1 C5_1 H5_1 . . 124.600000 ?
Co2 C5_1 H5_1 . . 124.600000 ?
C2_2 C1_2 C5_2 . . 109.1(11) ?
C2_2 C1_2 Co1 . . 71.2(6) ?
C5_2 C1_2 Co1 . . 68.2(5) ?
C2_2 C1_2 H1_2 . . 125.400000 ?
C5_2 C1_2 H1_2 . . 125.500000 ?
Co1 C1_2 H1_2 . . 125.400000 ?
C1_2 C2_2 C3_2 . . 108.1(11) ?
C1_2 C2_2 Co1 . . 70.6(6) ?
C3_2 C2_2 Co1 . . 70.3(7) ?
C1_2 C2_2 H2_2 . . 125.900000 ?
C3_2 C2_2 H2_2 . . 125.900000 ?
Co1 C2_2 H2_2 . . 125.900000 ?
C4_2 C3_2 C2_2 . . 109.0(12) ?
C4_2 C3_2 Co1 . . 69.2(7) ?
C2_2 C3_2 Co1 . . 70.9(7) ?
C4_2 C3_2 H3_2 . . 125.500000 ?
C2_2 C3_2 H3_2 . . 125.500000 ?
Co1 C3_2 H3_2 . . 125.500000 ?
C3_2 C4_2 C5_2 . . 108.9(11) ?
C3_2 C4_2 Co1 . . 72.4(7) ?
C5_2 C4_2 Co1 . . 69.4(6) ?
C3_2 C4_2 H4_2 . . 125.600000 ?
C5_2 C4_2 H4_2 . . 125.600000 ?
Co1 C4_2 H4_2 . . 125.600000 ?
C1_2 C5_2 C4_2 . . 104.8(10) ?
C1_2 C5_2 Co1 . . 71.5(5) ?
C4_2 C5_2 Co1 . . 69.7(6) ?
C1_2 C5_2 H5_2 . . 127.400000 ?
C4_2 C5_2 H5_2 . . 127.500000 ?
Co1 C5_2 H5_2 . . 127.500000 ?
F4_3 P1_3 F1_3 . . 89.0(10) ?
F4_3 P1_3 F6_3 . . 97.0(13) ?
F1_3 P1_3 F6_3 . . 91.9(10) ?
F4_3 P1_3 F5_3 . . 79.7(10) ?
F1_3 P1_3 F5_3 . . 90.2(10) ?
F6_3 P1_3 F5_3 . . 176.1(14) ?
F4_3 P1_3 F3_3 . . 90.2(10) ?
F1_3 P1_3 F3_3 . . 178.4(10) ?
F6_3 P1_3 F3_3 . . 89.6(9) ?
F5_3 P1_3 F3_3 . . 88.4(10) ?
F4_3 P1_3 F2_3 . . 176.9(13) ?
F1_3 P1_3 F2_3 . . 92.0(10) ?
F6_3 P1_3 F2_3 . . 85.9(11) ?
F5_3 P1_3 F2_3 . . 97.4(12) ?
F3_3 P1_3 F2_3 . . 88.7(10) ?
F2_4 P1_4 F6_4 . . 98.3(7) ?
F2_4 P1_4 F4_4 . . 179.6(7) ?
F6_4 P1_4 F4_4 . . 82.0(8) ?
F2_4 P1_4 F1_4 . . 86.0(7) ?
F6_4 P1_4 F1_4 . . 95.3(7) ?
F4_4 P1_4 F1_4 . . 94.0(6) ?
F2_4 P1_4 F3_4 . . 90.1(7) ?
F6_4 P1_4 F3_4 . . 82.0(8) ?
F4_4 P1_4 F3_4 . . 89.9(6) ?
F1_4 P1_4 F3_4 . . 174.9(8) ?
F2_4 P1_4 F5_4 . . 98.7(6) ?
F6_4 P1_4 F5_4 . . 160.8(9) ?
F4_4 P1_4 F5_4 . . 80.9(7) ?
F1_4 P1_4 F5_4 . . 94.7(5) ?
F3_4 P1_4 F5_4 . . 89.1(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C5_2 7_676 1.959(8) ?
Co1 C5_2 . 1.959(8) ?
Co1 C4_2 7_676 1.962(11) ?
Co1 C4_2 . 1.962(11) ?
Co1 C3_2 7_676 2.000(12) ?
Co1 C3_2 . 2.000(12) ?
Co1 C1_2 7_676 2.000(9) ?
Co1 C1_2 . 2.000(9) ?
Co1 C2_2 . 2.008(11) ?
Co1 C2_2 7_676 2.008(11) ?
Co2 C5_1 . 1.962(12) ?
Co2 C5_1 5_666 1.962(12) ?
Co2 C1_1 . 1.969(10) ?
Co2 C1_1 5_666 1.969(10) ?
Co2 C4_1 . 1.975(9) ?
Co2 C4_1 5_666 1.975(10) ?
Co2 C2_1 . 1.980(8) ?
Co2 C2_1 5_666 1.980(8) ?
Co2 C3_1 . 1.978(9) ?
Co2 C3_1 5_666 1.978(9) ?
C1 C2 . 1.394(6) ?
C1 C3 . 1.404(7) ?
C1 C24 7_676 1.492(7) ?
C2 C4 . 1.382(7) ?
C2 H2 . 0.940000 ?
C3 C5 . 1.380(8) ?
C3 H3 . 0.940000 ?
C4 C6 . 1.402(6) ?
C4 H4 . 0.940000 ?
C5 C6 . 1.391(7) ?
C5 H5 . 0.940000 ?
C6 C7 . 1.490(7) ?
C7 C8 . 1.387(7) ?
C7 C9 . 1.410(7) ?
C8 C10 . 1.392(7) ?
C8 H8 . 0.940000 ?
C9 C11 . 1.385(7) ?
C9 H9 . 0.940000 ?
C10 C12 . 1.395(7) ?
C10 H10 . 0.940000 ?
C11 C12 . 1.413(8) ?
C11 H11 . 0.940000 ?
C12 C13 . 1.463(7) ?
C13 C14 . 1.375(8) ?
C13 C15 . 1.421(7) ?
C14 C16 . 1.376(8) ?
C14 H14 . 0.940000 ?
C15 C17 . 1.393(7) ?
C15 H15 . 0.940000 ?
C16 C18 . 1.423(7) ?
C16 H16 . 0.940000 ?
C17 C18 . 1.377(8) ?
C17 H17 . 0.940000 ?
C18 C19 . 1.481(7) ?
C19 C20 . 1.382(8) ?
C19 C21 . 1.396(7) ?
C20 C22 . 1.374(8) ?
C20 H20 . 0.940000 ?
C21 C23 . 1.386(7) ?
C21 H21 . 0.940000 ?
C22 C24 . 1.404(7) ?
C22 H22 . 0.940000 ?
C23 C24 . 1.381(8) ?
C23 H23 . 0.940000 ?
C25 C27 . 1.366(9) ?
C25 C26 . 1.386(9) ?
C25 C48 5_665 1.527(10) ?
C26 C28 . 1.426(12) ?
C26 H26 . 0.940000 ?
C27 C29 . 1.407(10) ?
C27 H27 . 0.940000 ?
C28 C30 . 1.321(10) ?
C28 H28 . 0.940000 ?
C29 C30 . 1.397(9) ?
C29 H29 . 0.940000 ?
C30 C31 . 1.554(12) ?
C31 C33 . 1.283(12) ?
C31 C32 . 1.364(10) ?
C32 C34 . 1.482(13) ?
C32 H32 . 0.940000 ?
C33 C35 . 1.507(15) ?
C33 H33 . 0.940000 ?
C34 C36 . 1.341(11) ?
C34 H34 . 0.940000 ?
C35 C36 . 1.351(12) ?
C35 H35 . 0.940000 ?
C36 C37 . 1.556(12) ?
C37 C38 . 1.351(11) ?
C37 C39 . 1.369(12) ?
C38 C40 . 1.412(12) ?
C38 H38 . 0.940000 ?
C39 C41 . 1.408(13) ?
C39 H39 . 0.940000 ?
C40 C42 . 1.416(11) ?
C40 H40 . 0.940000 ?
C41 C42 . 1.330(12) ?
C41 H41 . 0.940000 ?
C42 C43 . 1.512(12) ?
C43 C44 . 1.366(11) ?
C43 C45 . 1.398(10) ?
C44 C46 . 1.428(13) ?
C44 H44 . 0.940000 ?
C45 C47 . 1.406(11) ?
C45 H45 . 0.940000 ?
C46 C48 . 1.365(10) ?
C46 H46 . 0.940000 ?
C47 C48 . 1.359(9) ?
C47 H47 . 0.940000 ?
C1_1 C5_1 . 1.332(13) ?
C1_1 C2_1 . 1.345(13) ?
C1_1 H1_1 . 0.990000 ?
C2_1 C3_1 . 1.340(13) ?
C2_1 H2_1 . 0.990000 ?
C3_1 C4_1 . 1.323(13) ?
C3_1 H3_1 . 0.990000 ?
C4_1 C5_1 . 1.293(13) ?
C4_1 H4_1 . 0.990000 ?
C5_1 H5_1 . 0.990000 ?
C1_2 C2_2 . 1.314(13) ?
C1_2 C5_2 . 1.365(12) ?
C1_2 H1_2 . 0.990000 ?
C2_2 C3_2 . 1.332(14) ?
C2_2 H2_2 . 0.990000 ?
C3_2 C4_2 . 1.304(13) ?
C3_2 H3_2 . 0.990000 ?
C4_2 C5_2 . 1.369(13) ?
C4_2 H4_2 . 0.990000 ?
C5_2 H5_2 . 0.990000 ?
P1_3 F4_3 . 1.479(11) ?
P1_3 F1_3 . 1.502(11) ?
P1_3 F6_3 . 1.511(10) ?
P1_3 F5_3 . 1.534(10) ?
P1_3 F3_3 . 1.540(10) ?
P1_3 F2_3 . 1.539(11) ?
P1_4 F2_4 . 1.504(8) ?
P1_4 F6_4 . 1.529(8) ?
P1_4 F4_4 . 1.536(9) ?
P1_4 F1_4 . 1.539(7) ?
P1_4 F3_4 . 1.543(9) ?
P1_4 F5_4 . 1.561(8) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 C1 C2 C4 . . . . 11.8(6) ?
C24 C1 C2 C4 7_676 . . . -153.9(4) ?
C2 C1 C3 C5 . . . . -12.0(6) ?
C24 C1 C3 C5 7_676 . . . 154.3(4) ?
C1 C2 C4 C6 . . . . -1.4(6) ?
C1 C3 C5 C6 . . . . 1.8(7) ?
C3 C5 C6 C4 . . . . 8.8(6) ?
C3 C5 C6 C7 . . . . -155.5(4) ?
C2 C4 C6 C5 . . . . -9.0(6) ?
C2 C4 C6 C7 . . . . 154.7(4) ?
C5 C6 C7 C8 . . . . 136.0(4) ?
C4 C6 C7 C8 . . . . -27.3(5) ?
C5 C6 C7 C9 . . . . -26.5(5) ?
C4 C6 C7 C9 . . . . 170.1(4) ?
C9 C7 C8 C10 . . . . 11.8(5) ?
C6 C7 C8 C10 . . . . -151.4(4) ?
C8 C7 C9 C11 . . . . -11.4(6) ?
C6 C7 C9 C11 . . . . 151.6(4) ?
C7 C8 C10 C12 . . . . 0.6(6) ?
C7 C9 C11 C12 . . . . -1.3(7) ?
C8 C10 C12 C11 . . . . -13.1(6) ?
C8 C10 C12 C13 . . . . 151.9(4) ?
C9 C11 C12 C10 . . . . 13.4(6) ?
C9 C11 C12 C13 . . . . -150.7(4) ?
C10 C12 C13 C14 . . . . 32.1(6) ?
C11 C12 C13 C14 . . . . -164.1(5) ?
C10 C12 C13 C15 . . . . -133.6(5) ?
C11 C12 C13 C15 . . . . 30.2(6) ?
C15 C13 C14 C16 . . . . 10.1(7) ?
C12 C13 C14 C16 . . . . -155.8(5) ?
C14 C13 C15 C17 . . . . -10.6(7) ?
C12 C13 C15 C17 . . . . 156.3(4) ?
C13 C14 C16 C18 . . . . 1.1(8) ?
C13 C15 C17 C18 . . . . -0.3(7) ?
C15 C17 C18 C16 . . . . 11.5(6) ?
C15 C17 C18 C19 . . . . -154.1(4) ?
C14 C16 C18 C17 . . . . -12.1(7) ?
C14 C16 C18 C19 . . . . 153.3(5) ?
C17 C18 C19 C20 . . . . 141.3(4) ?
C16 C18 C19 C20 . . . . -23.7(6) ?
C17 C18 C19 C21 . . . . -21.7(6) ?
C16 C18 C19 C21 . . . . 173.3(4) ?
C21 C19 C20 C22 . . . . 11.9(7) ?
C18 C19 C20 C22 . . . . -152.2(5) ?
C20 C19 C21 C23 . . . . -12.8(6) ?
C18 C19 C21 C23 . . . . 151.0(5) ?
C19 C20 C22 C24 . . . . 1.1(7) ?
C19 C21 C23 C24 . . . . 0.9(7) ?
C21 C23 C24 C22 . . . . 12.2(6) ?
C21 C23 C24 C1 . . . 7_676 -154.0(4) ?
C20 C22 C24 C23 . . . . -13.2(6) ?
C20 C22 C24 C1 . . . 7_676 153.1(4) ?
C27 C25 C26 C28 . . . . 12.6(7) ?
C48 C25 C26 C28 5_665 . . . -152.4(5) ?
C26 C25 C27 C29 . . . . -12.1(8) ?
C48 C25 C27 C29 5_665 . . . 153.1(6) ?
C25 C26 C28 C30 . . . . -1.3(8) ?
C25 C27 C29 C30 . . . . 0.5(9) ?
C26 C28 C30 C29 . . . . -10.4(8) ?
C26 C28 C30 C31 . . . . 154.0(5) ?
C27 C29 C30 C28 . . . . 10.9(9) ?
C27 C29 C30 C31 . . . . -154.3(6) ?
C28 C30 C31 C33 . . . . 178.1(8) ?
C29 C30 C31 C33 . . . . -17.0(9) ?
C28 C30 C31 C32 . . . . -14.7(8) ?
C29 C30 C31 C32 . . . . 150.3(6) ?
C33 C31 C32 C34 . . . . 9.8(13) ?
C30 C31 C32 C34 . . . . -157.5(7) ?
C32 C31 C33 C35 . . . . -14.8(14) ?
C30 C31 C33 C35 . . . . 151.4(8) ?
C31 C32 C34 C36 . . . . 4.8(13) ?
C31 C33 C35 C36 . . . . 5.5(14) ?
C32 C34 C36 C35 . . . . -13.9(13) ?
C32 C34 C36 C37 . . . . 151.2(8) ?
C33 C35 C36 C34 . . . . 9.0(12) ?
C33 C35 C36 C37 . . . . -155.9(7) ?
C34 C36 C37 C38 . . . . -4.3(9) ?
C35 C36 C37 C38 . . . . 161.3(6) ?
C34 C36 C37 C39 . . . . -171.5(8) ?
C35 C36 C37 C39 . . . . -6.0(9) ?
C39 C37 C38 C40 . . . . 15.7(9) ?
C36 C37 C38 C40 . . . . -152.1(6) ?
C38 C37 C39 C41 . . . . -16.7(11) ?
C36 C37 C39 C41 . . . . 150.7(8) ?
C37 C38 C40 C42 . . . . 0.2(9) ?
C37 C39 C41 C42 . . . . 1.3(14) ?
C39 C41 C42 C40 . . . . 15.1(12) ?
C39 C41 C42 C43 . . . . -153.5(8) ?
C38 C40 C42 C41 . . . . -15.8(9) ?
C38 C40 C42 C43 . . . . 153.5(6) ?
C41 C42 C43 C44 . . . . -168.9(7) ?
C40 C42 C43 C44 . . . . 22.2(9) ?
C41 C42 C43 C45 . . . . 26.7(9) ?
C40 C42 C43 C45 . . . . -142.1(6) ?
C45 C43 C44 C46 . . . . 7.4(10) ?
C42 C43 C44 C46 . . . . -156.4(6) ?
C44 C43 C45 C47 . . . . -7.0(9) ?
C42 C43 C45 C47 . . . . 157.7(5) ?
C43 C44 C46 C48 . . . . 0.1(10) ?
C43 C45 C47 C48 . . . . -0.9(9) ?
C45 C47 C48 C46 . . . . 8.5(9) ?
C45 C47 C48 C25 . . . 5_665 -155.6(5) ?
C44 C46 C48 C47 . . . . -8.0(9) ?
C44 C46 C48 C25 . . . 5_665 155.6(6) ?
C5_1 C1_1 C2_1 C3_1 . . . . 0.3(12) ?
Co2 C1_1 C2_1 C3_1 . . . . -60.8(7) ?
C5_1 C1_1 C2_1 Co2 . . . . 61.1(9) ?
C1_1 C2_1 C3_1 C4_1 . . . . 0.7(13) ?
Co2 C2_1 C3_1 C4_1 . . . . -59.7(8) ?
C1_1 C2_1 C3_1 Co2 . . . . 60.5(7) ?
C2_1 C3_1 C4_1 C5_1 . . . . -1.5(15) ?
Co2 C3_1 C4_1 C5_1 . . . . -61.2(10) ?
C2_1 C3_1 C4_1 Co2 . . . . 59.7(8) ?
C3_1 C4_1 C5_1 C1_1 . . . . 1.7(16) ?
Co2 C4_1 C5_1 C1_1 . . . . -59.7(10) ?
C3_1 C4_1 C5_1 Co2 . . . . 61.3(9) ?
C2_1 C1_1 C5_1 C4_1 . . . . -1.2(15) ?
Co2 C1_1 C5_1 C4_1 . . . . 60.2(10) ?
C2_1 C1_1 C5_1 Co2 . . . . -61.4(8) ?
C5_2 C1_2 C2_2 C3_2 . . . . -2.8(14) ?
Co1 C1_2 C2_2 C3_2 . . . . -60.6(9) ?
C5_2 C1_2 C2_2 Co1 . . . . 57.8(8) ?
C1_2 C2_2 C3_2 C4_2 . . . . 1.9(15) ?
Co1 C2_2 C3_2 C4_2 . . . . -58.9(10) ?
C1_2 C2_2 C3_2 Co1 . . . . 60.7(9) ?
C2_2 C3_2 C4_2 C5_2 . . . . -0.2(16) ?
Co1 C3_2 C4_2 C5_2 . . . . -60.1(9) ?
C2_2 C3_2 C4_2 Co1 . . . . 59.9(10) ?
C2_2 C1_2 C5_2 C4_2 . . . . 2.6(14) ?
Co1 C1_2 C5_2 C4_2 . . . . 62.2(8) ?
C2_2 C1_2 C5_2 Co1 . . . . -59.6(8) ?
C3_2 C4_2 C5_2 C1_2 . . . . -1.4(15) ?
Co1 C4_2 C5_2 C1_2 . . . . -63.4(8) ?
C3_2 C4_2 C5_2 Co1 . . . . 62.0(10) ?
