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#$Date: 2024-08-05 20:17:35 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293671 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133182.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_7133182
loop_
_publ_author_name
'Duletski, Olivia L.'
'Platz, Duncan'
'Pollock, Charlie J.'
'Mosquera, Martín A'
'Arulsamy, Navamoney'
'Mock, Michael T.'
_publ_section_title
;
 Dinitrogen activation at chromium by photochemically induced
 CrII-C bond homolysis.
;
_journal_issue                   55
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7029
_journal_page_last               7032
_journal_paper_doi               10.1039/d4cc02387k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C29 H46 Cr O2 P2'
_chemical_formula_sum            'C29 H46 Cr O2 P2'
_chemical_formula_weight         540.60
_chemical_name_systematic        '[POCOP]Cr(Bn)'
_chemical_properties_physical    Air-sensitive
_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   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.188(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2502(2)
_cell_length_b                   15.8605(5)
_cell_length_c                   11.8231(4)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      2.21
_cell_volume                     1485.74(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59998
_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         33.720
_diffrn_reflns_theta_min         1.794
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       rectangular_prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
; 
 Flack x determined using 4745 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         11869
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0715
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10767
_reflns_number_total             11869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02387k2.cif
_cod_data_source_block           mm046
_cod_depositor_comments
'Adding full bibliography for 7133181--7133183.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7133182
_shelx_shelxl_version_number     2017/1
_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_min   0.823
_shelx_estimated_absorpt_t_max   0.938
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 0.35384(3) 0.48744(2) 0.71675(2) 0.01093(6) Uani 1 1 d . . . . .
C1 C 0.2291(2) 0.54497(11) 0.83008(16) 0.0128(3) Uani 1 1 d . . . . .
P1 P 0.44806(6) 0.40505(3) 0.89922(4) 0.01149(8) Uani 1 1 d . . . . .
P2 P 0.18489(6) 0.59962(3) 0.59336(4) 0.01107(8) Uani 1 1 d . . . . .
C23 C 0.4989(2) 0.42485(12) 0.61345(18) 0.0170(3) Uani 1 1 d . . . . .
H23A H 0.597(4) 0.458(2) 0.620(3) 0.042(9) Uiso 1 1 d . . . . .
H23B H 0.543(4) 0.3735(18) 0.655(2) 0.026(7) Uiso 1 1 d . . . . .
C2 C 0.1254(2) 0.61573(11) 0.79800(16) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.0476(3) 0.65789(12) 0.87156(18) 0.0181(4) Uani 1 1 d . . . . .
H3 H -0.028(3) 0.7061(17) 0.840(2) 0.021(6) Uiso 1 1 d . . . . .
C4 C 0.0739(3) 0.62782(12) 0.98562(18) 0.0183(4) Uani 1 1 d . . . . .
H4 H 0.024(4) 0.6553(19) 1.041(3) 0.030(7) Uiso 1 1 d . . . . .
C5 C 0.1738(2) 0.55719(12) 1.02419(17) 0.0164(3) Uani 1 1 d . . . . .
H5 H 0.194(3) 0.5340(16) 1.102(2) 0.013(6) Uiso 1 1 d . . . . .
C6 C 0.2474(2) 0.51787(11) 0.94536(16) 0.0130(3) Uani 1 1 d . . . . .
O1 O 0.34564(17) 0.44651(8) 0.98739(11) 0.0151(2) Uani 1 1 d . . . . .
C7 C 0.6708(2) 0.41885(12) 0.98904(17) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.7908(3) 0.39139(17) 0.9170(2) 0.0262(4) Uani 1 1 d . . . . .
H8A H 0.763(4) 0.420(2) 0.841(3) 0.039(8) Uiso 1 1 d . . . . .
H8B H 0.904(4) 0.407(2) 0.958(3) 0.031(7) Uiso 1 1 d . . . . .
H8C H 0.793(4) 0.329(2) 0.908(3) 0.034(8) Uiso 1 1 d . . . . .
C9 C 0.6888(3) 0.51445(15) 1.0104(3) 0.0287(5) Uani 1 1 d . . . . .
H9A H 0.662(5) 0.544(2) 0.943(3) 0.050(10) Uiso 1 1 d . . . . .
H9B H 0.619(5) 0.532(2) 1.055(3) 0.056(11) Uiso 1 1 d . . . . .
H9C H 0.815(5) 0.529(2) 1.051(3) 0.051(10) Uiso 1 1 d . . . . .
C10 C 0.7167(3) 0.37356(16) 1.1080(2) 0.0242(4) Uani 1 1 d . . . . .
H10A H 0.639(4) 0.3829(19) 1.153(3) 0.030(7) Uiso 1 1 d . . . . .
H10B H 0.726(4) 0.317(2) 1.093(3) 0.036(8) Uiso 1 1 d . . . . .
H10C H 0.828(3) 0.3956(17) 1.158(2) 0.021(6) Uiso 1 1 d . . . . .
C11 C 0.3721(2) 0.29389(11) 0.89360(16) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.4758(3) 0.23656(13) 0.8367(2) 0.0257(4) Uani 1 1 d . . . . .
H12A H 0.490(4) 0.256(2) 0.765(3) 0.041(9) Uiso 1 1 d . . . . .
H12B H 0.581(4) 0.226(2) 0.888(3) 0.033(8) Uiso 1 1 d . . . . .
H12C H 0.413(4) 0.1831(19) 0.827(2) 0.025(7) Uiso 1 1 d . . . . .
C13 C 0.1906(3) 0.29838(15) 0.8134(2) 0.0266(4) Uani 1 1 d . . . . .
H13A H 0.130(4) 0.327(2) 0.845(3) 0.030(8) Uiso 1 1 d . . . . .
H13B H 0.188(4) 0.315(2) 0.727(3) 0.039(8) Uiso 1 1 d . . . . .
H13C H 0.140(4) 0.241(2) 0.810(3) 0.053(10) Uiso 1 1 d . . . . .
C14 C 0.3683(4) 0.25769(16) 1.0128(2) 0.0306(5) Uani 1 1 d . . . . .
H14A H 0.322(5) 0.292(3) 1.052(4) 0.066(12) Uiso 1 1 d . . . . .
H14B H 0.308(4) 0.2047(19) 1.004(3) 0.030(8) Uiso 1 1 d . . . . .
H14C H 0.476(5) 0.242(3) 1.050(3) 0.055(11) Uiso 1 1 d . . . . .
O2 O 0.09454(18) 0.64792(8) 0.68388(12) 0.0167(3) Uani 1 1 d . . . . .
C15 C -0.0068(2) 0.56747(11) 0.47633(17) 0.0157(3) Uani 1 1 d . . . . .
C16 C -0.0604(3) 0.48426(15) 0.5224(2) 0.0256(4) Uani 1 1 d . . . . .
H16A H -0.082(3) 0.490(2) 0.599(3) 0.033(7) Uiso 1 1 d . . . . .
H16B H -0.161(4) 0.464(2) 0.467(3) 0.041(8) Uiso 1 1 d . . . . .
H16C H 0.020(3) 0.4423(17) 0.531(2) 0.017(6) Uiso 1 1 d . . . . .
C17 C 0.0340(3) 0.55132(14) 0.35953(19) 0.0214(4) Uani 1 1 d . . . . .
H17A H 0.122(4) 0.5145(18) 0.363(2) 0.029(7) Uiso 1 1 d . . . . .
H17B H -0.056(4) 0.5289(19) 0.306(3) 0.032(8) Uiso 1 1 d . . . . .
H17C H 0.053(3) 0.6036(18) 0.320(2) 0.022(6) Uiso 1 1 d . . . . .
C18 C -0.1525(3) 0.63059(13) 0.4574(2) 0.0212(4) Uani 1 1 d . . . . .
H18A H -0.184(3) 0.6435(18) 0.528(2) 0.023(7) Uiso 1 1 d . . . . .
H18B H -0.128(3) 0.6801(17) 0.433(2) 0.016(6) Uiso 1 1 d . . . . .
H18C H -0.251(4) 0.6092(19) 0.394(2) 0.028(7) Uiso 1 1 d . . . . .
C19 C 0.3000(2) 0.68911(11) 0.55106(16) 0.0133(3) Uani 1 1 d . . . . .
C20 C 0.4076(3) 0.65710(13) 0.4732(2) 0.0200(4) Uani 1 1 d . . . . .
H20A H 0.339(4) 0.6416(19) 0.402(3) 0.030(7) Uiso 1 1 d . . . . .
H20B H 0.483(3) 0.7034(17) 0.465(2) 0.018(6) Uiso 1 1 d . . . . .
H20C H 0.475(4) 0.610(2) 0.509(2) 0.029(7) Uiso 1 1 d . . . . .
C21 C 0.1888(3) 0.76272(12) 0.4910(2) 0.0211(4) Uani 1 1 d . . . . .
H21A H 0.124(3) 0.7489(17) 0.411(2) 0.020(6) Uiso 1 1 d . . . . .
H21B H 0.110(4) 0.7781(19) 0.540(3) 0.031(7) Uiso 1 1 d . . . . .
H21C H 0.265(4) 0.8091(18) 0.488(2) 0.026(7) Uiso 1 1 d . . . . .
C22 C 0.4189(3) 0.71919(15) 0.6677(2) 0.0239(4) Uani 1 1 d . . . . .
H22A H 0.483(4) 0.673(2) 0.704(3) 0.039(9) Uiso 1 1 d . . . . .
H22B H 0.492(4) 0.761(2) 0.653(3) 0.049(10) Uiso 1 1 d . . . . .
H22C H 0.362(3) 0.7410(19) 0.719(2) 0.025(7) Uiso 1 1 d . . . . .
C24 C 0.4083(2) 0.40515(11) 0.49120(16) 0.0137(3) Uani 1 1 d . . . . .
C25 C 0.2729(3) 0.34749(12) 0.46404(18) 0.0171(3) Uani 1 1 d . . . . .
H25 H 0.240(3) 0.3187(17) 0.533(2) 0.019(6) Uiso 1 1 d . . . . .
C26 C 0.1818(3) 0.32972(13) 0.34959(19) 0.0210(4) Uani 1 1 d . . . . .
H26 H 0.089(4) 0.2878(18) 0.333(2) 0.024(7) Uiso 1 1 d . . . . .
C27 C 0.2228(3) 0.36887(14) 0.25553(19) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.156(4) 0.3545(18) 0.174(3) 0.026(7) Uiso 1 1 d . . . . .
C28 C 0.3581(3) 0.42428(13) 0.27924(17) 0.0189(4) Uani 1 1 d . . . . .
H28 H 0.392(4) 0.447(2) 0.220(3) 0.035(8) Uiso 1 1 d . . . . .
C29 C 0.4484(2) 0.44212(12) 0.39450(17) 0.0154(3) Uani 1 1 d . . . . .
H29 H 0.549(3) 0.481(2) 0.411(2) 0.025(6) Uiso 1 1 d . . . . .
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'
Cr Cr 0.3209 0.6236 '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'
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
C1 Cr1 C23 175.10(8) . . ?
C1 Cr1 P1 76.31(5) . . ?
C23 Cr1 P1 99.30(5) . . ?
C1 Cr1 P2 76.63(5) . . ?
C23 Cr1 P2 107.79(5) . . ?
P1 Cr1 P2 152.907(19) . . ?
C6 C1 C2 113.79(16) . . ?
C6 C1 Cr1 123.18(13) . . ?
C2 C1 Cr1 122.99(13) . . ?
O1 P1 C7 101.00(8) . . ?
O1 P1 C11 99.96(8) . . ?
C7 P1 C11 113.56(9) . . ?
O1 P1 Cr1 104.51(5) . . ?
C7 P1 Cr1 117.32(6) . . ?
C11 P1 Cr1 116.78(6) . . ?
O2 P2 C19 100.22(8) . . ?
O2 P2 C15 99.53(8) . . ?
C19 P2 C15 113.77(8) . . ?
O2 P2 Cr1 103.50(5) . . ?
C19 P2 Cr1 117.63(6) . . ?
C15 P2 Cr1 117.70(6) . . ?
C24 C23 Cr1 116.28(13) . . ?
C24 C23 H23A 113.1(19) . . ?
Cr1 C23 H23A 106.7(19) . . ?
C24 C23 H23B 109.6(17) . . ?
Cr1 C23 H23B 107.0(17) . . ?
H23A C23 H23B 103(3) . . ?
C3 C2 O2 115.93(15) . . ?
C3 C2 C1 124.86(17) . . ?
O2 C2 C1 119.21(16) . . ?
C2 C3 C4 117.92(17) . . ?
C2 C3 H3 119.5(16) . . ?
C4 C3 H3 122.5(16) . . ?
C3 C4 C5 120.89(17) . . ?
C3 C4 H4 121.1(17) . . ?
C5 C4 H4 118.0(17) . . ?
C4 C5 C6 118.04(17) . . ?
C4 C5 H5 123.5(15) . . ?
C6 C5 H5 118.5(15) . . ?
C5 C6 C1 124.49(16) . . ?
C5 C6 O1 116.20(16) . . ?
C1 C6 O1 119.30(16) . . ?
C6 O1 P1 116.46(11) . . ?
C10 C7 C8 110.09(17) . . ?
C10 C7 C9 108.90(19) . . ?
C8 C7 C9 108.85(19) . . ?
C10 C7 P1 114.91(15) . . ?
C8 C7 P1 109.65(14) . . ?
C9 C7 P1 104.15(14) . . ?
C7 C8 H8A 110.8(19) . . ?
C7 C8 H8B 109.8(18) . . ?
H8A C8 H8B 107(3) . . ?
C7 C8 H8C 112.3(18) . . ?
H8A C8 H8C 112(3) . . ?
H8B C8 H8C 105(3) . . ?
C7 C9 H9A 112(2) . . ?
C7 C9 H9B 110(2) . . ?
H9A C9 H9B 107(3) . . ?
C7 C9 H9C 109(2) . . ?
H9A C9 H9C 105(3) . . ?
H9B C9 H9C 112(3) . . ?
C7 C10 H10A 114.1(18) . . ?
C7 C10 H10B 107.2(19) . . ?
H10A C10 H10B 111(3) . . ?
C7 C10 H10C 109.2(15) . . ?
H10A C10 H10C 105(2) . . ?
H10B C10 H10C 110(2) . . ?
C12 C11 C14 109.90(19) . . ?
C12 C11 C13 108.97(18) . . ?
C14 C11 C13 108.6(2) . . ?
C12 C11 P1 110.76(14) . . ?
C14 C11 P1 114.50(14) . . ?
C13 C11 P1 103.79(14) . . ?
C11 C12 H12A 116(2) . . ?
C11 C12 H12B 110.6(19) . . ?
H12A C12 H12B 109(3) . . ?
C11 C12 H12C 102.8(17) . . ?
H12A C12 H12C 112(3) . . ?
H12B C12 H12C 107(3) . . ?
C11 C13 H13A 110(2) . . ?
C11 C13 H13B 111.2(18) . . ?
H13A C13 H13B 117(3) . . ?
C11 C13 H13C 108(2) . . ?
H13A C13 H13C 103(3) . . ?
H13B C13 H13C 107(3) . . ?
C11 C14 H14A 112(3) . . ?
C11 C14 H14B 111.7(18) . . ?
H14A C14 H14B 108(3) . . ?
C11 C14 H14C 106(2) . . ?
H14A C14 H14C 115(4) . . ?
H14B C14 H14C 103(3) . . ?
C2 O2 P2 117.52(11) . . ?
C17 C15 C18 109.80(17) . . ?
C17 C15 C16 109.46(17) . . ?
C18 C15 C16 108.68(16) . . ?
C17 C15 P2 111.22(14) . . ?
C18 C15 P2 113.54(14) . . ?
C16 C15 P2 103.91(14) . . ?
C15 C16 H16A 113(2) . . ?
C15 C16 H16B 109.3(19) . . ?
H16A C16 H16B 109(3) . . ?
C15 C16 H16C 112.9(16) . . ?
H16A C16 H16C 106(2) . . ?
H16B C16 H16C 107(3) . . ?
C15 C17 H17A 115.7(18) . . ?
C15 C17 H17B 110.7(19) . . ?
H17A C17 H17B 105(3) . . ?
C15 C17 H17C 113.3(16) . . ?
H17A C17 H17C 109(2) . . ?
H17B C17 H17C 102(2) . . ?
C15 C18 H18A 113.7(17) . . ?
C15 C18 H18B 112.7(17) . . ?
H18A C18 H18B 104(2) . . ?
C15 C18 H18C 109.3(17) . . ?
H18A C18 H18C 111(2) . . ?
H18B C18 H18C 106(2) . . ?
C22 C19 C21 109.34(17) . . ?
C22 C19 C20 108.20(17) . . ?
C21 C19 C20 110.26(16) . . ?
C22 C19 P2 104.11(13) . . ?
C21 C19 P2 115.02(13) . . ?
C20 C19 P2 109.56(12) . . ?
C19 C20 H20A 109(2) . . ?
C19 C20 H20B 107.6(15) . . ?
H20A C20 H20B 111(2) . . ?
C19 C20 H20C 111.2(17) . . ?
H20A C20 H20C 109(3) . . ?
H20B C20 H20C 109(2) . . ?
C19 C21 H21A 112.1(16) . . ?
C19 C21 H21B 108.4(18) . . ?
H21A C21 H21B 110(2) . . ?
C19 C21 H21C 106.3(17) . . ?
H21A C21 H21C 109(2) . . ?
H21B C21 H21C 111(2) . . ?
C19 C22 H22A 108(2) . . ?
C19 C22 H22B 109(2) . . ?
H22A C22 H22B 109(3) . . ?
C19 C22 H22C 113.3(16) . . ?
H22A C22 H22C 108(3) . . ?
H22B C22 H22C 109(3) . . ?
C29 C24 C25 115.91(17) . . ?
C29 C24 C23 122.93(17) . . ?
C25 C24 C23 121.15(17) . . ?
C26 C25 C24 122.37(18) . . ?
C26 C25 H25 119.4(15) . . ?
C24 C25 H25 118.3(15) . . ?
C25 C26 C27 120.25(19) . . ?
C25 C26 H26 120.7(16) . . ?
C27 C26 H26 119.1(16) . . ?
C28 C27 C26 118.77(19) . . ?
C28 C27 H27 122.6(16) . . ?
C26 C27 H27 118.6(16) . . ?
C27 C28 C29 120.61(18) . . ?
C27 C28 H28 120(2) . . ?
C29 C28 H28 119(2) . . ?
C28 C29 C24 122.05(18) . . ?
C28 C29 H29 120.3(15) . . ?
C24 C29 H29 117.6(15) . . ?
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 C1 2.1110(18) . ?
Cr1 C23 2.1735(19) . ?
Cr1 P1 2.4557(5) . ?
Cr1 P2 2.4705(5) . ?
C1 C6 1.397(3) . ?
C1 C2 1.398(2) . ?
P1 O1 1.6504(14) . ?
P1 C7 1.8615(19) . ?
P1 C11 1.8662(19) . ?
P2 O2 1.6530(14) . ?
P2 C19 1.8526(18) . ?
P2 C15 1.859(2) . ?
C23 C24 1.464(3) . ?
C23 H23A 0.95(3) . ?
C23 H23B 0.97(3) . ?
C2 C3 1.388(3) . ?
C2 O2 1.398(2) . ?
C3 C4 1.389(3) . ?
C3 H3 0.99(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.97(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.96(2) . ?
C6 O1 1.400(2) . ?
C7 C10 1.530(3) . ?
C7 C8 1.538(3) . ?
C7 C9 1.538(3) . ?
C8 H8A 0.98(3) . ?
C8 H8B 0.96(3) . ?
C8 H8C 0.99(3) . ?
C9 H9A 0.89(4) . ?
C9 H9B 0.92(4) . ?
C9 H9C 1.04(4) . ?
C10 H10A 0.96(3) . ?
C10 H10B 0.93(3) . ?
C10 H10C 1.01(3) . ?
C11 C12 1.527(3) . ?
C11 C14 1.530(3) . ?
C11 C13 1.535(3) . ?
C12 H12A 0.94(3) . ?
C12 H12B 0.93(3) . ?
C12 H12C 0.98(3) . ?
C13 H13A 0.84(3) . ?
C13 H13B 1.05(3) . ?
C13 H13C 0.99(4) . ?
C14 H14A 0.86(4) . ?
C14 H14B 0.97(3) . ?
C14 H14C 0.91(4) . ?
C15 C17 1.531(3) . ?
C15 C18 1.532(3) . ?
C15 C16 1.539(3) . ?
C16 H16A 0.98(3) . ?
C16 H16B 0.96(3) . ?
C16 H16C 0.93(3) . ?
C17 H17A 0.92(3) . ?
C17 H17B 0.91(3) . ?
C17 H17C 0.99(3) . ?
C18 H18A 0.96(3) . ?
C18 H18B 0.88(3) . ?
C18 H18C 1.00(3) . ?
C19 C22 1.529(3) . ?
C19 C21 1.532(3) . ?
C19 C20 1.533(3) . ?
C20 H20A 0.90(3) . ?
C20 H20B 0.98(3) . ?
C20 H20C 0.96(3) . ?
C21 H21A 0.97(3) . ?
C21 H21B 1.01(3) . ?
C21 H21C 0.98(3) . ?
C22 H22A 0.94(3) . ?
C22 H22B 0.94(4) . ?
C22 H22C 0.93(3) . ?
C24 C29 1.404(3) . ?
C24 C25 1.410(3) . ?
C25 C26 1.381(3) . ?
C25 H25 1.04(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.99(3) . ?
C27 C28 1.386(3) . ?
C27 H27 0.99(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.90(3) . ?
C29 H29 1.00(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C14 H14A O1 0.86(4) 2.59(4) 3.010(3) 111(3) . yes
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 C2 O2 P2 -0.3(2) . . . . ?
C1 C6 O1 P1 5.7(2) . . . . ?
Cr1 C23 C24 C25 -64.5(2) . . . . ?
Cr1 C23 C24 C29 114.97(17) . . . . ?
