#------------------------------------------------------------------------------
#$Date: 2025-07-06 14:38:49 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300392 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/40/1574059.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_1574059
loop_
_publ_author_name
'Zhao, Xing'
'Xie, Haojie'
'Zuo, Jing'
'Wang, Jihe'
'Zhao, Mei-Xin'
'Zhang, Jun'
_publ_section_title
;
 PCCP ligands with a semi-rigid backbone for chromium-catalyzed selective
 ethylene tri-/tetramerization
;
_journal_issue                   9
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              2713
_journal_page_last               2721
_journal_paper_doi               10.1039/D5CY00152H
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C33 H28 Cr O4 P2'
_chemical_formula_sum            'C33 H28 Cr O4 P2'
_chemical_formula_weight         602.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-02-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-02-27 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.8800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6589(3)
_cell_length_b                   9.9032(2)
_cell_length_c                   14.3096(3)
_cell_measurement_reflns_used    7081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.98
_cell_measurement_theta_min      3.35
_cell_volume                     1522.20(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15680
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.297
_diffrn_reflns_theta_min         3.352
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1481 before and 0.0982 after correction.
The Ratio of minimum to maximum transmission is 0.4261.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.058(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0495
_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)+(0.0437P)²+0.5172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1293
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.699
_reflns_Friedel_fraction_max     0.695
_reflns_number_gt                4399
_reflns_number_total             4945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cy00152h2.cif
_cod_data_source_block           cu_d8v23434_0m
_cod_depositor_comments
'Adding full bibliography for 1574058--1574059.cif.'
_cod_database_code               1574059
_shelx_shelxl_version_number     2018/3
_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_max   0.721
_shelx_estimated_absorpt_t_min   0.524
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.942(11)
 0.058(11)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C25) = Uanis(C24)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C27(H27), C23(H23), C24(H24), C26(H26), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33)
4.c Fitted hexagon refined as free rotating group:
 C15(C10,C11,C12,C13,C14), C27(C22,C23,C24,C25,C26)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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
Cr1 Cr 0.77156(8) 0.67372(11) 0.75834(6) 0.0510(2) Uani 1 1 d . . . . .
P1 P 0.63408(12) 0.50376(15) 0.76661(9) 0.0491(3) Uani 1 1 d . . . . .
P2 P 0.83625(12) 0.50546(16) 0.67541(9) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.9795(5) 0.5981(7) 0.9584(3) 0.1003(19) Uani 1 1 d . . . . .
O2 O 0.9389(6) 0.8893(7) 0.7318(5) 0.108(2) Uani 1 1 d . . . . .
O3 O 0.5681(5) 0.7740(6) 0.5642(4) 0.0865(15) Uani 1 1 d . . . . .
O4 O 0.6807(6) 0.8693(6) 0.8756(4) 0.0944(17) Uani 1 1 d . . . . .
C1 C 0.7149(6) 0.3746(6) 0.6301(4) 0.0593(14) Uani 1 1 d . . . . .
H1A H 0.652073 0.402833 0.565634 0.071 Uiso 1 1 calc R U . . .
H1B H 0.751878 0.291659 0.618689 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6524(5) 0.3463(6) 0.7041(4) 0.0534(12) Uani 1 1 d . . . . .
C3 C 0.6093(6) 0.2244(7) 0.7133(5) 0.0660(16) Uani 1 1 d . . . . .
C4 C 0.5312(7) 0.1929(8) 0.7747(6) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.581025 0.145032 0.835221 0.124 Uiso 1 1 calc R U . . .
H4B H 0.461312 0.138081 0.734820 0.124 Uiso 1 1 calc R U . . .
H4C H 0.501892 0.275596 0.792584 0.124 Uiso 1 1 calc R U . . .
C5 C 0.6282(9) 0.1025(8) 0.6583(7) 0.090(2) Uani 1 1 d . . . . .
H5A H 0.562488 0.097685 0.592095 0.135 Uiso 1 1 calc R U . . .
H5B H 0.627296 0.022476 0.695849 0.135 Uiso 1 1 calc R U . . .
H5C H 0.706851 0.109469 0.651688 0.135 Uiso 1 1 calc R U . . .
C6 C 0.8987(6) 0.6241(7) 0.8830(5) 0.0658(16) Uani 1 1 d . . . . .
C7 C 0.8756(7) 0.8047(7) 0.7422(5) 0.0696(17) Uani 1 1 d . . . . .
C8 C 0.6461(6) 0.7318(6) 0.6377(4) 0.0586(14) Uani 1 1 d . . . . .
C9 C 0.7161(6) 0.7941(7) 0.8320(5) 0.0651(16) Uani 1 1 d . . . . .
C15 C 0.7537(4) 0.3787(6) 0.9519(4) 0.090(2) Uani 1 1 d G . . . .
H15 H 0.809375 0.350060 0.923793 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6509(4) 0.4561(6) 0.8946(3) 0.0644(16) Uani 1 1 d G . . . .
C11 C 0.5678(4) 0.4989(7) 0.9365(4) 0.092(2) Uani 1 1 d G . . . .
H11 H 0.498967 0.550643 0.898218 0.111 Uiso 1 1 calc R U . . .
C12 C 0.5874(6) 0.4642(9) 1.0357(4) 0.141(5) Uani 1 1 d G . . . .
H12 H 0.531753 0.492822 1.063776 0.170 Uiso 1 1 calc R U . . .
C13 C 0.6902(7) 0.3868(8) 1.0930(3) 0.154(6) Uani 1 1 d G . . . .
H13 H 0.703349 0.363619 1.159345 0.184 Uiso 1 1 calc R U . . .
C14 C 0.7734(6) 0.3440(7) 1.0510(4) 0.136(5) Uani 1 1 d G . . . .
H14 H 0.842161 0.292237 1.089355 0.163 Uiso 1 1 calc R U . . .
C16 C 0.4690(5) 0.5477(6) 0.6984(4) 0.0526(12) Uani 1 1 d . . . . .
C17 C 0.4236(6) 0.6694(9) 0.7185(5) 0.0785(19) Uani 1 1 d . . . . .
H17 H 0.475209 0.724928 0.770137 0.094 Uiso 1 1 calc R U . . .
C18 C 0.3032(7) 0.7083(8) 0.6628(6) 0.087(2) Uani 1 1 d . . . . .
H18 H 0.274017 0.788715 0.678957 0.104 Uiso 1 1 calc R U . . .
C19 C 0.2256(7) 0.6322(8) 0.5847(6) 0.0766(19) Uani 1 1 d . . . . .
H19 H 0.144018 0.659531 0.548044 0.092 Uiso 1 1 calc R U . . .
C20 C 0.2701(6) 0.5145(8) 0.5612(5) 0.0703(15) Uani 1 1 d . . . . .
H20 H 0.218804 0.462766 0.506736 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3915(6) 0.4710(7) 0.6177(5) 0.0631(15) Uani 1 1 d . . . . .
H21 H 0.420161 0.390491 0.601128 0.076 Uiso 1 1 calc R U . . .
C27 C 1.0903(4) 0.4857(5) 0.7731(4) 0.090(2) Uani 1 1 d G . . . .
H27 H 1.089646 0.571176 0.746091 0.108 Uiso 1 1 calc R U . . .
C22 C 0.9790(3) 0.4171(5) 0.7523(3) 0.0614(15) Uani 1 1 d G . . . .
C23 C 0.9799(4) 0.2893(5) 0.7928(4) 0.082(2) Uani 1 1 d G . . . .
H23 H 0.905422 0.243470 0.778822 0.098 Uiso 1 1 calc R U . . .
C24 C 1.0921(6) 0.2301(5) 0.8540(4) 0.112(2) Uani 1 1 d G . . . .
H24 H 1.092662 0.144554 0.881079 0.135 Uiso 1 1 calc R U . . .
C25 C 1.2033(4) 0.2986(7) 0.8749(4) 0.112(2) Uani 1 1 d G . . . .
C26 C 1.2024(3) 0.4264(6) 0.8344(4) 0.112(2) Uani 1 1 d G . . . .
H26 H 1.276890 0.472258 0.848350 0.135 Uiso 1 1 calc R U . . .
H25 H 1.306(9) 0.277(11) 0.923(7) 0.135 Uiso 1 1 d . U . . .
C28 C 0.8621(5) 0.5343(6) 0.5582(4) 0.0520(12) Uani 1 1 d . . . . .
C29 C 0.9241(6) 0.4382(7) 0.5252(4) 0.0610(14) Uani 1 1 d . . . . .
H29 H 0.957436 0.362358 0.564857 0.073 Uiso 1 1 calc R U . . .
C30 C 0.9367(6) 0.4544(8) 0.4332(5) 0.0669(16) Uani 1 1 d . . . . .
H30 H 0.976593 0.388115 0.410831 0.080 Uiso 1 1 calc R U . . .
C31 C 0.8905(6) 0.5678(8) 0.3749(5) 0.0708(18) Uani 1 1 d . . . . .
H31 H 0.900033 0.579213 0.313751 0.085 Uiso 1 1 calc R U . . .
C32 C 0.8310(7) 0.6626(9) 0.4080(5) 0.0774(18) Uani 1 1 d . . . . .
H32 H 0.798053 0.738315 0.368075 0.093 Uiso 1 1 calc R U . . .
C33 C 0.8180(6) 0.6493(8) 0.5001(4) 0.0701(17) Uani 1 1 d . . . . .
H33 H 0.779931 0.717267 0.522631 0.084 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
P2 Cr1 P1 82.90(6) . . ?
C6 Cr1 P1 93.8(2) . . ?
C6 Cr1 P2 90.2(2) . . ?
C7 Cr1 P1 176.0(2) . . ?
C7 Cr1 P2 94.6(2) . . ?
C7 Cr1 C6 89.3(3) . . ?
C7 Cr1 C8 89.1(3) . . ?
C7 Cr1 C9 90.6(3) . . ?
C8 Cr1 P1 87.9(2) . . ?
C8 Cr1 P2 92.41(18) . . ?
C8 Cr1 C6 177.0(3) . . ?
C9 Cr1 P1 92.1(2) . . ?
C9 Cr1 P2 174.2(2) . . ?
C9 Cr1 C6 87.1(3) . . ?
C9 Cr1 C8 90.3(3) . . ?
C2 P1 Cr1 111.64(18) . . ?
C10 P1 Cr1 115.12(19) . . ?
C10 P1 C2 106.2(3) . . ?
C10 P1 C16 106.0(2) . . ?
C16 P1 Cr1 113.3(2) . . ?
C16 P1 C2 103.7(3) . . ?
C1 P2 Cr1 109.01(18) . . ?
C22 P2 Cr1 115.80(16) . . ?
C22 P2 C1 105.7(3) . . ?
C22 P2 C28 101.0(2) . . ?
C28 P2 Cr1 123.6(2) . . ?
C28 P2 C1 99.5(2) . . ?
P2 C1 H1A 108.9 . . ?
P2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P2 113.2(4) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 P1 110.9(4) . . ?
C3 C2 P1 126.6(4) . . ?
C3 C2 C1 122.3(5) . . ?
C2 C3 C4 125.1(6) . . ?
C2 C3 C5 122.5(6) . . ?
C5 C3 C4 112.3(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 Cr1 177.0(7) . . ?
O2 C7 Cr1 178.5(7) . . ?
O3 C8 Cr1 176.9(6) . . ?
O4 C9 Cr1 178.8(6) . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C10 P1 117.7(3) . . ?
C15 C10 C11 120.0 . . ?
C11 C10 P1 122.2(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C17 C16 P1 119.9(4) . . ?
C21 C16 P1 121.5(4) . . ?
C21 C16 C17 118.1(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(7) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.0(6) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C22 P2 116.9(3) . . ?
C23 C22 P2 123.1(3) . . ?
C23 C22 C27 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 135(5) . . ?
C26 C25 H25 105(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C29 C28 P2 119.8(4) . . ?
C29 C28 C33 118.8(5) . . ?
C33 C28 P2 121.4(4) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(7) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 119.7(7) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 P1 2.3588(17) . ?
Cr1 P2 2.3345(17) . ?
Cr1 C6 1.888(7) . ?
Cr1 C7 1.851(7) . ?
Cr1 C8 1.867(6) . ?
Cr1 C9 1.866(7) . ?
P1 C2 1.851(6) . ?
P1 C10 1.826(3) . ?
P1 C16 1.840(6) . ?
P2 C1 1.841(6) . ?
P2 C22 1.822(4) . ?
P2 C28 1.838(5) . ?
O1 C6 1.152(8) . ?
O2 C7 1.164(8) . ?
O3 C8 1.168(8) . ?
O4 C9 1.146(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.527(7) . ?
C2 C3 1.333(9) . ?
C3 C4 1.523(8) . ?
C3 C5 1.504(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C10 1.3900 . ?
C15 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C16 C17 1.391(9) . ?
C16 C21 1.384(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(9) . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
C27 C22 1.3900 . ?
C27 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 1.14(10) . ?
C26 H26 0.9300 . ?
C28 C29 1.384(8) . ?
C28 C33 1.386(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(8) . ?
C33 H33 0.9300 . ?
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
Cr1 P1 C2 C1 -20.4(5) . . . . ?
Cr1 P1 C2 C3 164.9(5) . . . . ?
Cr1 P1 C10 C15 -73.9(4) . . . . ?
Cr1 P1 C10 C11 103.6(4) . . . . ?
Cr1 P1 C16 C17 -52.5(6) . . . . ?
Cr1 P1 C16 C21 119.0(5) . . . . ?
Cr1 P2 C1 C2 -37.9(5) . . . . ?
Cr1 P2 C22 C27 -75.9(3) . . . . ?
Cr1 P2 C22 C23 101.7(3) . . . . ?
Cr1 P2 C28 C29 166.8(4) . . . . ?
Cr1 P2 C28 C33 -14.8(6) . . . . ?
P1 C2 C3 C4 2.7(10) . . . . ?
P1 C2 C3 C5 179.4(6) . . . . ?
P1 C10 C11 C12 -177.5(5) . . . . ?
P1 C16 C17 C18 174.9(6) . . . . ?
P1 C16 C21 C20 -173.6(5) . . . . ?
P2 C1 C2 P1 36.9(5) . . . . ?
P2 C1 C2 C3 -148.1(5) . . . . ?
P2 C22 C23 C24 -177.5(3) . . . . ?
P2 C28 C29 C30 175.5(5) . . . . ?
P2 C28 C33 C32 -175.0(6) . . . . ?
C1 P2 C22 C27 163.3(3) . . . . ?
C1 P2 C22 C23 -19.1(3) . . . . ?
C1 P2 C28 C29 -72.7(5) . . . . ?
C1 P2 C28 C33 105.6(6) . . . . ?
C1 C2 C3 C4 -171.4(7) . . . . ?
C1 C2 C3 C5 5.2(10) . . . . ?
C2 P1 C10 C15 50.1(4) . . . . ?
C2 P1 C10 C11 -132.4(4) . . . . ?
C2 P1 C16 C17 -173.7(5) . . . . ?
C2 P1 C16 C21 -2.2(6) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C10 P1 C2 C1 -146.6(4) . . . . ?
C10 P1 C2 C3 38.7(6) . . . . ?
C10 P1 C16 C17 74.7(6) . . . . ?
C10 P1 C16 C21 -113.9(5) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C14 C15 C10 P1 177.6(4) . . . . ?
C14 C15 C10 C11 0.0 . . . . ?
C16 P1 C2 C1 101.9(4) . . . . ?
C16 P1 C2 C3 -72.8(6) . . . . ?
C16 P1 C10 C15 160.0(4) . . . . ?
C16 P1 C10 C11 -22.5(4) . . . . ?
C16 C17 C18 C19 -2.0(13) . . . . ?
C17 C16 C21 C20 -2.0(9) . . . . ?
C17 C18 C19 C20 -0.6(13) . . . . ?
C18 C19 C20 C21 1.8(11) . . . . ?
C19 C20 C21 C16 -0.5(10) . . . . ?
C21 C16 C17 C18 3.2(11) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 P2 C1 C2 87.2(5) . . . . ?
C22 P2 C28 C29 35.5(5) . . . . ?
C22 P2 C28 C33 -146.2(5) . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C26 C27 C22 P2 177.7(3) . . . . ?
C26 C27 C22 C23 0.0 . . . . ?
C28 P2 C1 C2 -168.5(4) . . . . ?
C28 P2 C22 C27 60.1(3) . . . . ?
C28 P2 C22 C23 -122.3(3) . . . . ?
C28 C29 C30 C31 1.7(10) . . . . ?
C29 C28 C33 C32 3.3(10) . . . . ?
C29 C30 C31 C32 -0.9(10) . . . . ?
C30 C31 C32 C33 1.4(11) . . . . ?
C31 C32 C33 C28 -2.7(12) . . . . ?
C33 C28 C29 C30 -2.8(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.942(11)
2 0.058(11)
