#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:05:45 +0100 (Tue 04 de Mar de 2025) $
#$Revision: 298103 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/32/1573290.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_1573290
loop_
_publ_author_name
'Lindahl, Sarah E.'
'Metzger, Erin M.'
'Chen, Chun-Hsing'
'Pink, Maren'
'Zaleski, Jeffrey M.'
_publ_section_title
;
 Pronounced electronic modulation of geometrically-regulated
 metalloenediyne cyclization.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              255
_journal_page_last               279
_journal_paper_doi               10.1039/d4sc05396f
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C42 H40 P2'
_chemical_formula_sum            'C42 H40 P2'
_chemical_formula_weight         606.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2017-10-26
_audit_creation_method           CRYSTALS_ver_14.61_build_6236
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                91.7747(18)
_cell_angle_beta                 92.4701(18)
_cell_angle_gamma                102.405(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1022(6)
_cell_length_b                   9.6658(7)
_cell_length_c                   20.7479(13)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    173
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1779.6(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11401
_diffrn_reflns_theta_full        25.146
_diffrn_reflns_theta_max         32.238
_diffrn_reflns_theta_min         1.967
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         11374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.0005205
_refine_ls_shift/su_mean         0.0000764
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 0.63P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1878
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1878
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                8541
_reflns_number_total             11401
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      36.75
_oxford_refine_ls_r_factor_ref   0.0788
_oxford_refine_ls_scale          0.17346(12)
_oxford_reflns_number_all        11374
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'twin4 in P-1'
_cod_data_source_file            d4sc05396f2.cif
_cod_data_source_block           17144
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573286--1573297.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1573290
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.80695(5) 0.37800(4) 0.13068(2) 0.0275 1.0000 Uani . . . . . .
P2 P 0.68331(5) -0.04538(5) 0.340679(18) 0.0274 1.0000 Uani . . . . . .
C1 C 0.85614(18) 0.21099(18) 0.12669(8) 0.0294 1.0000 Uani . . . . . .
C2 C 0.91146(18) 0.10821(17) 0.12608(7) 0.0272 1.0000 Uani . . . . . .
C3 C 0.97508(17) -0.01467(17) 0.12526(7) 0.0252 1.0000 Uani . . . . . .
C4 C 1.0734(2) -0.0366(2) 0.07790(9) 0.0368 1.0000 Uani . . . . . .
C5 C 1.1320(2) -0.1573(3) 0.07657(11) 0.0487 1.0000 Uani . . . . . .
C6 C 1.0955(3) -0.2576(2) 0.12277(13) 0.0514 1.0000 Uani . . . . . .
C7 C 1.0002(2) -0.23759(19) 0.17026(10) 0.0391 1.0000 Uani . . . . . .
C8 C 0.93866(17) -0.11674(16) 0.17250(7) 0.0251 1.0000 Uani . . . . . .
C9 C 0.84414(19) -0.09513(17) 0.22368(7) 0.0280 1.0000 Uani . . . . . .
C10 C 0.7750(2) -0.07333(18) 0.26964(7) 0.0304 1.0000 Uani . . . . . .
C11 C 0.71084(17) 0.37826(16) 0.05116(7) 0.0250 1.0000 Uani . . . . . .
C12 C 0.76251(18) 0.49221(17) 0.01235(8) 0.0289 1.0000 Uani . . . . . .
C13 C 0.69291(19) 0.50143(19) -0.04824(8) 0.0317 1.0000 Uani . . . . . .
C14 C 0.57161(19) 0.3946(2) -0.06894(8) 0.0322 1.0000 Uani . . . . . .
C15 C 0.51697(19) 0.27824(19) -0.03144(8) 0.0318 1.0000 Uani . . . . . .
C16 C 0.58816(18) 0.27220(17) 0.02885(8) 0.0275 1.0000 Uani . . . . . .
C17 C 0.7488(2) 0.6246(2) -0.09006(10) 0.0462 1.0000 Uani . . . . . .
C18 C 0.3844(3) 0.1648(3) -0.05551(11) 0.0503 1.0000 Uani . . . . . .
C19 C 0.64939(18) 0.34439(18) 0.18420(7) 0.0284 1.0000 Uani . . . . . .
C20 C 0.5604(2) 0.21073(19) 0.19418(8) 0.0323 1.0000 Uani . . . . . .
C21 C 0.4394(2) 0.1964(2) 0.23448(8) 0.0360 1.0000 Uani . . . . . .
C22 C 0.4128(3) 0.3158(3) 0.26531(10) 0.0482 1.0000 Uani . . . . . .
C23 C 0.5011(3) 0.4498(3) 0.25752(11) 0.0532 1.0000 Uani . . . . . .
C24 C 0.6191(2) 0.4628(2) 0.21637(9) 0.0382 1.0000 Uani . . . . . .
C25 C 0.3423(3) 0.0523(3) 0.24444(11) 0.0515 1.0000 Uani . . . . . .
C26 C 0.4729(5) 0.5810(4) 0.2928(2) 0.1045 1.0000 Uani . . . . . .
C27 C 0.80689(18) -0.10931(16) 0.40006(7) 0.0264 1.0000 Uani . . . . . .
C28 C 0.9513(2) -0.12677(19) 0.38801(8) 0.0314 1.0000 Uani . . . . . .
C29 C 1.0402(2) -0.1732(2) 0.43535(9) 0.0359 1.0000 Uani . . . . . .
C30 C 0.9821(2) -0.2012(2) 0.49600(8) 0.0360 1.0000 Uani . . . . . .
C31 C 0.8389(2) -0.18458(19) 0.50949(8) 0.0338 1.0000 Uani . . . . . .
C32 C 0.7507(2) -0.13993(19) 0.46094(7) 0.0311 1.0000 Uani . . . . . .
C33 C 1.1964(3) -0.1919(3) 0.42197(11) 0.0566 1.0000 Uani . . . . . .
C34 C 0.7799(3) -0.2147(3) 0.57557(9) 0.0495 1.0000 Uani . . . . . .
C35 C 0.7465(2) 0.14777(18) 0.35333(8) 0.0313 1.0000 Uani . . . . . .
C36 C 0.8632(2) 0.2300(2) 0.32116(9) 0.0376 1.0000 Uani . . . . . .
C37 C 0.9053(3) 0.3762(2) 0.33441(10) 0.0474 1.0000 Uani . . . . . .
C38 C 0.8292(3) 0.4378(2) 0.38062(12) 0.0550 1.0000 Uani . . . . . .
C39 C 0.7119(3) 0.3571(2) 0.41325(12) 0.0516 1.0000 Uani . . . . . .
C40 C 0.6710(2) 0.2124(2) 0.39867(10) 0.0405 1.0000 Uani . . . . . .
C41 C 1.0313(4) 0.4641(3) 0.29874(14) 0.0725 1.0000 Uani . . . . . .
C42 C 0.6302(4) 0.4272(3) 0.46274(18) 0.0837 1.0000 Uani . . . . . .
H41 H 1.1002 0.0321 0.0463 0.0441 1.0000 Uiso R . . . . .
H51 H 1.1977 -0.1715 0.0438 0.0584 1.0000 Uiso R . . . . .
H61 H 1.1361 -0.3402 0.1217 0.0617 1.0000 Uiso R . . . . .
H71 H 0.9758 -0.3067 0.2019 0.0470 1.0000 Uiso R . . . . .
H121 H 0.8462 0.5645 0.0273 0.0347 1.0000 Uiso R . . . . .
H141 H 0.5235 0.4003 -0.1100 0.0386 1.0000 Uiso R . . . . .
H161 H 0.5526 0.1946 0.0552 0.0330 1.0000 Uiso R . . . . .
H171 H 0.6888 0.6136 -0.1293 0.0555 1.0000 Uiso R . . . . .
H172 H 0.8507 0.6274 -0.0993 0.0555 1.0000 Uiso R . . . . .
H173 H 0.7422 0.7104 -0.0679 0.0555 1.0000 Uiso R . . . . .
H181 H 0.3629 0.0946 -0.0242 0.0604 1.0000 Uiso R . . . . .
H182 H 0.4072 0.1225 -0.0947 0.0604 1.0000 Uiso R . . . . .
H183 H 0.2993 0.2055 -0.0629 0.0604 1.0000 Uiso R . . . . .
H201 H 0.5822 0.1290 0.1734 0.0387 1.0000 Uiso R . . . . .
H221 H 0.3309 0.3063 0.2929 0.0578 1.0000 Uiso R . . . . .
H241 H 0.6801 0.5538 0.2101 0.0458 1.0000 Uiso R . . . . .
H251 H 0.2658 0.0615 0.2730 0.0619 1.0000 Uiso R . . . . .
H252 H 0.4026 -0.0071 0.2625 0.0619 1.0000 Uiso R . . . . .
H253 H 0.2972 0.0117 0.2041 0.0619 1.0000 Uiso R . . . . .
H261 H 0.5447 0.6619 0.2812 0.1252 1.0000 Uiso R . . . . .
H262 H 0.4823 0.5703 0.3381 0.1252 1.0000 Uiso R . . . . .
H263 H 0.3743 0.5928 0.2813 0.1252 1.0000 Uiso R . . . . .
H281 H 0.9898 -0.1066 0.3467 0.0376 1.0000 Uiso R . . . . .
H301 H 1.0422 -0.2323 0.5287 0.0432 1.0000 Uiso R . . . . .
H321 H 0.6516 -0.1302 0.4694 0.0373 1.0000 Uiso R . . . . .
H331 H 1.2403 -0.2239 0.4595 0.0680 1.0000 Uiso R . . . . .
H332 H 1.2566 -0.1038 0.4107 0.0680 1.0000 Uiso R . . . . .
H333 H 1.1907 -0.2597 0.3873 0.0680 1.0000 Uiso R . . . . .
H341 H 0.6808 -0.1982 0.5766 0.0594 1.0000 Uiso R . . . . .
H342 H 0.8436 -0.1541 0.6070 0.0594 1.0000 Uiso R . . . . .
H343 H 0.7780 -0.3108 0.5847 0.0594 1.0000 Uiso R . . . . .
H361 H 0.9144 0.1866 0.2901 0.0450 1.0000 Uiso R . . . . .
H381 H 0.8582 0.5370 0.3900 0.0661 1.0000 Uiso R . . . . .
H401 H 0.5900 0.1563 0.4199 0.0485 1.0000 Uiso R . . . . .
H411 H 1.0463 0.5607 0.3131 0.0869 1.0000 Uiso R . . . . .
H412 H 1.1213 0.4315 0.3070 0.0869 1.0000 Uiso R . . . . .
H413 H 1.0056 0.4556 0.2537 0.0869 1.0000 Uiso R . . . . .
H421 H 0.5541 0.3575 0.4803 0.1005 1.0000 Uiso R . . . . .
H422 H 0.7000 0.4720 0.4964 0.1005 1.0000 Uiso R . . . . .
H423 H 0.5856 0.4960 0.4425 0.1005 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . P1 . C11 . 100.97(7) yes
C1 . P1 . C19 . 101.55(8) yes
C11 . P1 . C19 . 102.29(7) yes
C10 . P2 . C27 . 99.28(8) yes
C10 . P2 . C35 . 100.61(8) yes
C27 . P2 . C35 . 101.37(7) yes
P1 . C1 . C2 . 170.18(15) yes
C1 . C2 . C3 . 179.26(17) yes
C2 . C3 . C4 . 121.05(15) yes
C2 . C3 . C8 . 120.13(14) yes
C4 . C3 . C8 . 118.82(15) yes
C3 . C4 . C5 . 120.73(18) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 120.29(18) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 120.02(19) yes
C5 . C6 . H61 . 120.0 no
C7 . C6 . H61 . 120.0 no
C6 . C7 . C8 . 120.84(19) yes
C6 . C7 . H71 . 119.6 no
C8 . C7 . H71 . 119.6 no
C3 . C8 . C7 . 119.29(15) yes
C3 . C8 . C9 . 120.62(14) yes
C7 . C8 . C9 . 120.05(15) yes
C8 . C9 . C10 . 174.85(17) yes
P2 . C10 . C9 . 175.88(15) yes
P1 . C11 . C12 . 117.61(12) yes
P1 . C11 . C16 . 123.07(12) yes
C12 . C11 . C16 . 119.31(15) yes
C11 . C12 . C13 . 120.92(15) yes
C11 . C12 . H121 . 119.5 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . C14 . 118.35(15) yes
C12 . C13 . C17 . 120.85(17) yes
C14 . C13 . C17 . 120.80(17) yes
C13 . C14 . C15 . 122.35(15) yes
C13 . C14 . H141 . 118.8 no
C15 . C14 . H141 . 118.8 no
C14 . C15 . C16 . 118.03(15) yes
C14 . C15 . C18 . 120.72(16) yes
C16 . C15 . C18 . 121.25(17) yes
C11 . C16 . C15 . 121.05(15) yes
C11 . C16 . H161 . 119.5 no
C15 . C16 . H161 . 119.5 no
C13 . C17 . H171 . 109.5 no
C13 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.5 no
C13 . C17 . H173 . 109.4 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C15 . C18 . H181 . 109.5 no
C15 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
C15 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
P1 . C19 . C20 . 124.68(13) yes
P1 . C19 . C24 . 116.06(13) yes
C20 . C19 . C24 . 119.26(16) yes
C19 . C20 . C21 . 120.44(17) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 119.8 no
C20 . C21 . C22 . 118.62(18) yes
C20 . C21 . C25 . 120.34(19) yes
C22 . C21 . C25 . 121.04(19) yes
C21 . C22 . C23 . 122.38(19) yes
C21 . C22 . H221 . 118.8 no
C23 . C22 . H221 . 118.8 no
C22 . C23 . C24 . 118.4(2) yes
C22 . C23 . C26 . 122.1(2) yes
C24 . C23 . C26 . 119.5(2) yes
C19 . C24 . C23 . 120.92(19) yes
C19 . C24 . H241 . 119.5 no
C23 . C24 . H241 . 119.5 no
C21 . C25 . H251 . 109.4 no
C21 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
C21 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
C23 . C26 . H261 . 109.5 no
C23 . C26 . H262 . 109.4 no
H261 . C26 . H262 . 109.5 no
C23 . C26 . H263 . 109.6 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
P2 . C27 . C28 . 124.00(12) yes
P2 . C27 . C32 . 116.96(13) yes
C28 . C27 . C32 . 119.03(15) yes
C27 . C28 . C29 . 121.23(15) yes
C27 . C28 . H281 . 119.4 no
C29 . C28 . H281 . 119.4 no
C28 . C29 . C30 . 118.59(17) yes
C28 . C29 . C33 . 120.95(18) yes
C30 . C29 . C33 . 120.46(18) yes
C29 . C30 . C31 . 121.53(16) yes
C29 . C30 . H301 . 119.2 no
C31 . C30 . H301 . 119.2 no
C30 . C31 . C32 . 118.93(15) yes
C30 . C31 . C34 . 120.28(17) yes
C32 . C31 . C34 . 120.79(18) yes
C27 . C32 . C31 . 120.67(17) yes
C27 . C32 . H321 . 119.7 no
C31 . C32 . H321 . 119.7 no
C29 . C33 . H331 . 109.5 no
C29 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
C29 . C33 . H333 . 109.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 109.5 no
C31 . C34 . H342 . 109.5 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 109.5 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
P2 . C35 . C36 . 124.04(14) yes
P2 . C35 . C40 . 116.38(15) yes
C36 . C35 . C40 . 119.58(18) yes
C35 . C36 . C37 . 120.2(2) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 119.9 no
C36 . C37 . C38 . 119.0(2) yes
C36 . C37 . C41 . 119.6(2) yes
C38 . C37 . C41 . 121.4(2) yes
C37 . C38 . C39 . 121.5(2) yes
C37 . C38 . H381 . 119.2 no
C39 . C38 . H381 . 119.2 no
C38 . C39 . C40 . 118.4(2) yes
C38 . C39 . C42 . 120.4(2) yes
C40 . C39 . C42 . 121.2(3) yes
C35 . C40 . C39 . 121.2(2) yes
C35 . C40 . H401 . 119.4 no
C39 . C40 . H401 . 119.4 no
C37 . C41 . H411 . 109.5 no
C37 . C41 . H412 . 109.5 no
H411 . C41 . H412 . 109.5 no
C37 . C41 . H413 . 109.5 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C39 . C42 . H421 . 109.5 no
C39 . C42 . H422 . 109.5 no
H421 . C42 . H422 . 109.5 no
C39 . C42 . H423 . 109.5 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . C1 . 1.7659(18) yes
P1 . C11 . 1.8343(16) yes
P1 . C19 . 1.8315(17) yes
P2 . C10 . 1.7663(17) yes
P2 . C27 . 1.8415(16) yes
P2 . C35 . 1.8386(18) yes
C1 . C2 . 1.206(2) yes
C2 . C3 . 1.429(2) yes
C3 . C4 . 1.398(2) yes
C3 . C8 . 1.411(2) yes
C4 . C5 . 1.384(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.384(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.376(3) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.400(2) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.433(2) yes
C9 . C10 . 1.203(2) yes
C11 . C12 . 1.396(2) yes
C11 . C16 . 1.395(2) yes
C12 . C13 . 1.397(2) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.383(3) yes
C13 . C17 . 1.507(2) yes
C14 . C15 . 1.402(2) yes
C14 . H141 . 0.950 no
C15 . C16 . 1.392(2) yes
C15 . C18 . 1.501(3) yes
C16 . H161 . 0.950 no
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . C20 . 1.396(2) yes
C19 . C24 . 1.391(2) yes
C20 . C21 . 1.397(3) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.374(3) yes
C21 . C25 . 1.506(3) yes
C22 . C23 . 1.388(3) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.388(3) yes
C23 . C26 . 1.519(4) yes
C24 . H241 . 0.950 no
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . C28 . 1.393(2) yes
C27 . C32 . 1.400(2) yes
C28 . C29 . 1.391(2) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.397(3) yes
C29 . C33 . 1.508(3) yes
C30 . C31 . 1.386(3) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.397(2) yes
C31 . C34 . 1.508(2) yes
C32 . H321 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . C36 . 1.392(3) yes
C35 . C40 . 1.397(3) yes
C36 . C37 . 1.397(3) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.397(4) yes
C37 . C41 . 1.510(4) yes
C38 . C39 . 1.394(4) yes
C38 . H381 . 0.950 no
C39 . C40 . 1.388(3) yes
C39 . C42 . 1.519(4) yes
C40 . H401 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
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
_geom_torsion_publ_flag
C1 P1 C11 C12 -125.54(13) . . . . no
C1 P1 C11 C16 55.78(15) . . . . no
C19 P1 C11 C12 129.92(13) . . . . no
C19 P1 C11 C16 -48.76(15) . . . . no
C1 P1 C19 C20 -22.91(16) . . . . no
C1 P1 C19 C24 157.21(13) . . . . no
C11 P1 C19 C20 81.17(15) . . . . no
C11 P1 C19 C24 -98.71(14) . . . . no
C10 P2 C27 C28 17.26(16) . . . . no
C10 P2 C27 C32 -163.54(13) . . . . no
C35 P2 C27 C28 -85.63(15) . . . . no
C35 P2 C27 C32 93.56(14) . . . . no
C10 P2 C35 C36 -13.10(17) . . . . no
C10 P2 C35 C40 167.36(15) . . . . no
C27 P2 C35 C36 88.74(16) . . . . no
C27 P2 C35 C40 -90.81(15) . . . . no
C2 C3 C4 C5 -178.59(18) . . . . no
C8 C3 C4 C5 1.1(3) . . . . no
C2 C3 C8 C7 178.96(15) . . . . no
C2 C3 C8 C9 -3.3(2) . . . . no
C4 C3 C8 C7 -0.8(2) . . . . no
C4 C3 C8 C9 177.00(15) . . . . no
C3 C4 C5 C6 -0.8(3) . . . . no
C4 C5 C6 C7 0.1(3) . . . . no
C5 C6 C7 C8 0.2(3) . . . . no
C6 C7 C8 C3 0.1(3) . . . . no
C6 C7 C8 C9 -177.68(19) . . . . no
P1 C11 C12 C13 -178.58(13) . . . . no
C16 C11 C12 C13 0.2(2) . . . . no
P1 C11 C16 C15 178.79(13) . . . . no
C12 C11 C16 C15 0.1(3) . . . . no
C11 C12 C13 C14 -0.2(3) . . . . no
C11 C12 C13 C17 179.96(16) . . . . no
C12 C13 C14 C15 -0.1(3) . . . . no
C17 C13 C14 C15 179.76(17) . . . . no
C13 C14 C15 C16 0.4(3) . . . . no
C13 C14 C15 C18 179.67(19) . . . . no
C14 C15 C16 C11 -0.4(3) . . . . no
C18 C15 C16 C11 -179.66(18) . . . . no
P1 C19 C20 C21 -177.94(13) . . . . no
C24 C19 C20 C21 1.9(3) . . . . no
P1 C19 C24 C23 179.22(16) . . . . no
C20 C19 C24 C23 -0.7(3) . . . . no
C19 C20 C21 C22 -1.8(3) . . . . no
C19 C20 C21 C25 179.16(17) . . . . no
C20 C21 C22 C23 0.4(3) . . . . no
C25 C21 C22 C23 179.4(2) . . . . no
C21 C22 C23 C24 0.8(4) . . . . no
C21 C22 C23 C26 -178.8(3) . . . . no
C22 C23 C24 C19 -0.7(3) . . . . no
C26 C23 C24 C19 178.9(2) . . . . no
P2 C27 C28 C29 178.86(14) . . . . no
C32 C27 C28 C29 -0.3(3) . . . . no
P2 C27 C32 C31 -177.93(13) . . . . no
C28 C27 C32 C31 1.3(2) . . . . no
C27 C28 C29 C30 -0.5(3) . . . . no
C27 C28 C29 C33 180.00(19) . . . . no
C28 C29 C30 C31 0.4(3) . . . . no
C33 C29 C30 C31 179.9(2) . . . . no
C29 C30 C31 C32 0.6(3) . . . . no
C29 C30 C31 C34 -179.57(19) . . . . no
C30 C31 C32 C27 -1.4(3) . . . . no
C34 C31 C32 C27 178.70(18) . . . . no
P2 C35 C36 C37 -179.12(16) . . . . no
C40 C35 C36 C37 0.4(3) . . . . no
P2 C35 C40 C39 178.35(17) . . . . no
C36 C35 C40 C39 -1.2(3) . . . . no
C35 C36 C37 C38 0.4(3) . . . . no
C35 C36 C37 C41 -179.5(2) . . . . no
C36 C37 C38 C39 -0.5(4) . . . . no
C41 C37 C38 C39 179.4(3) . . . . no
C37 C38 C39 C40 -0.2(4) . . . . no
C37 C38 C39 C42 -179.4(3) . . . . no
C38 C39 C40 C35 1.1(3) . . . . no
C42 C39 C40 C35 -179.8(2) . . . . no
