#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:08:02 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175633 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344778.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_4344778
loop_
_publ_author_name
'Kneebone, Jared L.'
'Fleischauer, Valerie E.'
'Daifuku, Stephanie L.'
'Shaps, Ari A.'
'Bailey, Joseph M.'
'Iannuzzi, Theresa E.'
'Neidig, Michael L.'
_publ_section_title
;
 Electronic Structure and Bonding in Iron(II) and Iron(I) Complexes
 Bearing Bisphosphine Ligands of Relevance to Iron-Catalyzed C-C
 Cross-Coupling.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              272
_journal_paper_doi               10.1021/acs.inorgchem.5b02263
_journal_volume                  55
_journal_year                    2015
_chemical_formula_moiety         'C58 H88 P2'
_chemical_formula_sum            'C58 H88 P2'
_chemical_formula_weight         847.22
_chemical_name_common            neijk01
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 97.648(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6204(15)
_cell_length_b                   18.6371(19)
_cell_length_c                   10.1420(10)
_cell_measurement_reflns_used    3989
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.30
_cell_volume                     2738.9(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.780
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8357
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0512
_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)+(0.0493P)²+0.5470P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5438
_reflns_number_total             8357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02263_si_002.cif
_cod_data_source_block           neijk01
_cod_database_code               4344778
_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   0.958
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2012-6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.93084(3) 0.02889(2) 0.29710(4) 0.01956(9) Uani 1 1 d . . . . .
C1 C 0.95274(9) -0.01149(8) 0.46488(14) 0.0193(3) Uani 1 1 d . . . . .
H1A H 0.9041 0.0039 0.5181 0.023 Uiso 1 1 calc R U . . .
H1B H 0.9504 -0.0644 0.4574 0.023 Uiso 1 1 calc R U . . .
C2 C 0.89155(10) 0.11783(8) 0.34243(13) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.95243(10) 0.17506(8) 0.33712(14) 0.0198(3) Uani 1 1 d . . . . .
H3 H 1.0104 0.1669 0.3071 0.024 Uiso 1 1 calc R U . . .
C4 C 0.92992(10) 0.24383(8) 0.37488(13) 0.0203(3) Uani 1 1 d . . . . .
C5 C 0.84425(11) 0.25369(8) 0.41792(14) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.8280 0.3004 0.4442 0.026 Uiso 1 1 calc R U . . .
C6 C 0.78148(10) 0.19826(8) 0.42415(14) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.80659(10) 0.13007(8) 0.38512(14) 0.0201(3) Uani 1 1 d . . . . .
H7 H 0.7647 0.0913 0.3878 0.024 Uiso 1 1 calc R U . . .
C8 C 0.82285(10) -0.01552(8) 0.23029(14) 0.0205(3) Uani 1 1 d . . . . .
C9 C 0.79777(11) -0.01414(8) 0.09242(15) 0.0249(3) Uani 1 1 d . . . . .
H9 H 0.8346 0.0120 0.0387 0.030 Uiso 1 1 calc R U . . .
C10 C 0.72012(12) -0.05024(9) 0.03252(15) 0.0283(3) Uani 1 1 d . . . . .
C11 C 0.66797(11) -0.08892(9) 0.11344(16) 0.0283(3) Uani 1 1 d . . . . .
H11 H 0.6150 -0.1142 0.0734 0.034 Uiso 1 1 calc R U . . .
C12 C 0.69088(10) -0.09181(8) 0.25098(15) 0.0243(3) Uani 1 1 d . . . . .
C13 C 0.76863(10) -0.05414(8) 0.30718(15) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.7850 -0.0549 0.4010 0.026 Uiso 1 1 calc R U . . .
C14 C 0.99448(11) 0.30748(8) 0.36379(15) 0.0255(3) Uani 1 1 d . . . . .
C15 C 1.0042(3) 0.3527(2) 0.4887(4) 0.0423(9) Uani 0.699(7) 1 d . U P A 1
H15A H 0.9431 0.3691 0.5056 0.063 Uiso 0.699(7) 1 calc R U P A 1
H15B H 1.0433 0.3944 0.4772 0.063 Uiso 0.699(7) 1 calc R U P A 1
H15C H 1.0325 0.3240 0.5643 0.063 Uiso 0.699(7) 1 calc R U P A 1
C16 C 0.9497(3) 0.3547(2) 0.2463(3) 0.0501(12) Uani 0.699(7) 1 d . U P A 1
H16A H 0.8880 0.3696 0.2627 0.075 Uiso 0.699(7) 1 calc R U P A 1
H16B H 0.9450 0.3270 0.1635 0.075 Uiso 0.699(7) 1 calc R U P A 1
H16C H 0.9881 0.3973 0.2385 0.075 Uiso 0.699(7) 1 calc R U P A 1
C17 C 1.0902(2) 0.28600(18) 0.3345(5) 0.0531(13) Uani 0.699(7) 1 d . U P A 1
H17A H 1.1288 0.3289 0.3332 0.080 Uiso 0.699(7) 1 calc R U P A 1
H17B H 1.0851 0.2621 0.2478 0.080 Uiso 0.699(7) 1 calc R U P A 1
H17C H 1.1183 0.2531 0.4037 0.080 Uiso 0.699(7) 1 calc R U P A 1
C15' C 0.9679(9) 0.3745(5) 0.4398(12) 0.056(3) Uani 0.301(7) 1 d . U P A 5
H15D H 1.0153 0.4115 0.4378 0.084 Uiso 0.301(7) 1 calc R U P A 5
H15E H 0.9631 0.3615 0.5323 0.084 Uiso 0.301(7) 1 calc R U P A 5
H15F H 0.9083 0.3929 0.3975 0.084 Uiso 0.301(7) 1 calc R U P A 5
C16' C 0.9989(7) 0.3245(4) 0.2242(6) 0.039(2) Uani 0.301(7) 1 d . U P A 5
H16D H 1.0161 0.2813 0.1779 0.058 Uiso 0.301(7) 1 calc R U P A 5
H16E H 1.0452 0.3619 0.2183 0.058 Uiso 0.301(7) 1 calc R U P A 5
H16F H 0.9385 0.3415 0.1826 0.058 Uiso 0.301(7) 1 calc R U P A 5
C17' C 1.0925(6) 0.2850(4) 0.4328(13) 0.058(3) Uani 0.301(7) 1 d . U P A 5
H17D H 1.1131 0.2422 0.3889 0.087 Uiso 0.301(7) 1 calc R U P A 5
H17E H 1.0896 0.2743 0.5268 0.087 Uiso 0.301(7) 1 calc R U P A 5
H17F H 1.1361 0.3243 0.4259 0.087 Uiso 0.301(7) 1 calc R U P A 5
C18 C 0.68797(11) 0.20843(9) 0.47446(15) 0.0256(3) Uani 1 1 d . . . . .
C19 C 0.61058(11) 0.18064(10) 0.37007(17) 0.0334(4) Uani 1 1 d . . . . .
H19A H 0.6120 0.2066 0.2863 0.050 Uiso 1 1 calc R U . . .
H19B H 0.5508 0.1883 0.4016 0.050 Uiso 1 1 calc R U . . .
H19C H 0.6195 0.1293 0.3555 0.050 Uiso 1 1 calc R U . . .
C20 C 0.66823(13) 0.28701(10) 0.50217(19) 0.0374(4) Uani 1 1 d . . . . .
H20A H 0.6682 0.3150 0.4203 0.056 Uiso 1 1 calc R U . . .
H20B H 0.7160 0.3055 0.5706 0.056 Uiso 1 1 calc R U . . .
H20C H 0.6078 0.2910 0.5333 0.056 Uiso 1 1 calc R U . . .
C21 C 0.68810(12) 0.16549(10) 0.60346(16) 0.0332(4) Uani 1 1 d . . . . .
H21A H 0.6280 0.1704 0.6354 0.050 Uiso 1 1 calc R U . . .
H21B H 0.7366 0.1838 0.6711 0.050 Uiso 1 1 calc R U . . .
H21C H 0.6998 0.1148 0.5864 0.050 Uiso 1 1 calc R U . . .
C22 C 0.69248(13) -0.04875(9) -0.11910(16) 0.0357(4) Uani 1 1 d . . . . .
C23 C 0.7662(3) -0.0059(2) -0.1932(3) 0.0485(10) Uani 0.594(3) 1 d . . P B 1
H23A H 0.7683 0.0444 -0.1646 0.073 Uiso 0.594(3) 1 calc R U P B 1
H23B H 0.7480 -0.0083 -0.2897 0.073 Uiso 0.594(3) 1 calc R U P B 1
H23C H 0.8274 -0.0275 -0.1706 0.073 Uiso 0.594(3) 1 calc R U P B 1
C24 C 0.6023(3) -0.0111(2) -0.1557(4) 0.0571(12) Uani 0.594(3) 1 d . . P B 1
H24A H 0.5543 -0.0354 -0.1134 0.086 Uiso 0.594(3) 1 calc R U P B 1
H24B H 0.5857 -0.0121 -0.2525 0.086 Uiso 0.594(3) 1 calc R U P B 1
H24C H 0.6078 0.0387 -0.1250 0.086 Uiso 0.594(3) 1 calc R U P B 1
C25 C 0.6924(3) -0.12423(18) -0.1735(3) 0.0514(11) Uani 0.594(3) 1 d . . P B 1
H25A H 0.6466 -0.1531 -0.1351 0.077 Uiso 0.594(3) 1 calc R U P B 1
H25B H 0.7538 -0.1455 -0.1503 0.077 Uiso 0.594(3) 1 calc R U P B 1
H25C H 0.6769 -0.1230 -0.2705 0.077 Uiso 0.594(3) 1 calc R U P B 1
C23' C 0.6007(4) -0.0972(3) -0.1607(4) 0.0464(15) Uani 0.406(3) 1 d . . P B 5
H23D H 0.5833 -0.0951 -0.2573 0.070 Uiso 0.406(3) 1 calc R U P B 5
H23E H 0.5500 -0.0786 -0.1163 0.070 Uiso 0.406(3) 1 calc R U P B 5
H23F H 0.6135 -0.1470 -0.1335 0.070 Uiso 0.406(3) 1 calc R U P B 5
C24' C 0.7663(4) -0.0779(4) -0.1861(4) 0.0540(17) Uani 0.406(3) 1 d . . P B 5
H24D H 0.7485 -0.0753 -0.2826 0.081 Uiso 0.406(3) 1 calc R U P B 5
H24E H 0.7772 -0.1281 -0.1597 0.081 Uiso 0.406(3) 1 calc R U P B 5
H24F H 0.8228 -0.0501 -0.1612 0.081 Uiso 0.406(3) 1 calc R U P B 5
C25' C 0.6638(4) 0.0264(3) -0.1551(5) 0.0443(13) Uani 0.406(3) 1 d . . P B 5
H25D H 0.6408 0.0289 -0.2503 0.066 Uiso 0.406(3) 1 calc R U P B 5
H25E H 0.7169 0.0586 -0.1351 0.066 Uiso 0.406(3) 1 calc R U P B 5
H25F H 0.6148 0.0412 -0.1036 0.066 Uiso 0.406(3) 1 calc R U P B 5
C26 C 0.63453(11) -0.13361(9) 0.34211(16) 0.0299(4) Uani 1 1 d . . . . .
C27 C 0.69824(13) -0.18243(11) 0.4348(2) 0.0442(5) Uani 1 1 d . . . . .
H27A H 0.6617 -0.2090 0.4927 0.066 Uiso 1 1 calc R U . . .
H27B H 0.7445 -0.1532 0.4892 0.066 Uiso 1 1 calc R U . . .
H27C H 0.7293 -0.2163 0.3816 0.066 Uiso 1 1 calc R U . . .
C28 C 0.58687(13) -0.07972(11) 0.42484(19) 0.0415(5) Uani 1 1 d . . . . .
H28A H 0.5522 -0.1057 0.4860 0.062 Uiso 1 1 calc R U . . .
H28B H 0.5445 -0.0497 0.3654 0.062 Uiso 1 1 calc R U . . .
H28C H 0.6335 -0.0493 0.4759 0.062 Uiso 1 1 calc R U . . .
C29 C 0.56070(12) -0.18092(11) 0.26431(19) 0.0400(4) Uani 1 1 d . . . . .
H29A H 0.5287 -0.2085 0.3267 0.060 Uiso 1 1 calc R U . . .
H29B H 0.5899 -0.2140 0.2074 0.060 Uiso 1 1 calc R U . . .
H29C H 0.5161 -0.1506 0.2090 0.060 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 0.0033 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'
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
C8 P1 C2 102.59(6) .
C8 P1 C1 101.06(7) .
C2 P1 C1 99.14(6) .
C1 C1 P1 110.48(13) 3_756
C1 C1 H1A 109.6 3_756
P1 C1 H1A 109.6 .
C1 C1 H1B 109.6 3_756
P1 C1 H1B 109.6 .
H1A C1 H1B 108.1 .
C7 C2 C3 119.25(13) .
C7 C2 P1 123.39(11) .
C3 C2 P1 117.33(11) .
C4 C3 C2 121.26(13) .
C4 C3 H3 119.4 .
C2 C3 H3 119.4 .
C3 C4 C5 117.65(13) .
C3 C4 C14 121.60(13) .
C5 C4 C14 120.70(13) .
C6 C5 C4 122.93(14) .
C6 C5 H5 118.5 .
C4 C5 H5 118.5 .
C5 C6 C7 117.67(13) .
C5 C6 C18 123.17(13) .
C7 C6 C18 119.15(13) .
C2 C7 C6 121.25(13) .
C2 C7 H7 119.4 .
C6 C7 H7 119.4 .
C13 C8 C9 118.63(14) .
C13 C8 P1 123.81(11) .
C9 C8 P1 117.41(12) .
C10 C9 C8 121.28(15) .
C10 C9 H9 119.4 .
C8 C9 H9 119.4 .
C9 C10 C11 118.22(14) .
C9 C10 C22 121.32(16) .
C11 C10 C22 120.46(15) .
C12 C11 C10 122.20(14) .
C12 C11 H11 118.9 .
C10 C11 H11 118.9 .
C11 C12 C13 117.74(15) .
C11 C12 C26 123.22(14) .
C13 C12 C26 119.03(13) .
C8 C13 C12 121.93(14) .
C8 C13 H13 119.0 .
C12 C13 H13 119.0 .
C15 C14 C17 108.9(2) .
C16' C14 C4 110.3(3) .
C15 C14 C4 111.15(19) .
C17 C14 C4 113.75(16) .
C16' C14 C15' 110.8(5) .
C4 C14 C15' 113.1(4) .
C15 C14 C16 108.0(2) .
C17 C14 C16 107.7(2) .
C4 C14 C16 107.15(16) .
C16' C14 C17' 109.6(5) .
C4 C14 C17' 107.2(3) .
C15' C14 C17' 105.7(6) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C14 C17 H17A 109.5 .
C14 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C14 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C14 C15' H15D 109.5 .
C14 C15' H15E 109.5 .
H15D C15' H15E 109.5 .
C14 C15' H15F 109.5 .
H15D C15' H15F 109.5 .
H15E C15' H15F 109.5 .
C14 C16' H16D 109.5 .
C14 C16' H16E 109.5 .
H16D C16' H16E 109.5 .
C14 C16' H16F 109.5 .
H16D C16' H16F 109.5 .
H16E C16' H16F 109.5 .
C14 C17' H17D 109.5 .
C14 C17' H17E 109.5 .
H17D C17' H17E 109.5 .
C14 C17' H17F 109.5 .
H17D C17' H17F 109.5 .
H17E C17' H17F 109.5 .
C20 C18 C19 108.12(14) .
C20 C18 C6 112.26(13) .
C19 C18 C6 109.71(13) .
C20 C18 C21 108.82(14) .
C19 C18 C21 109.26(14) .
C6 C18 C21 108.63(12) .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C18 C20 H20A 109.5 .
C18 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C18 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C18 C21 H21A 109.5 .
C18 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C18 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C24' C22 C25' 116.0(4) .
C24 C22 C25 112.8(3) .
C24' C22 C10 110.4(2) .
C25' C22 C10 106.8(2) .
C24 C22 C10 111.2(2) .
C25 C22 C10 109.62(17) .
C24 C22 C23 106.0(2) .
C25 C22 C23 105.1(2) .
C10 C22 C23 111.93(17) .
C24' C22 C23' 108.0(3) .
C25' C22 C23' 105.2(3) .
C10 C22 C23' 110.3(2) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C22 C25 H25A 109.5 .
C22 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C22 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C22 C23' H23D 109.5 .
C22 C23' H23E 109.5 .
H23D C23' H23E 109.5 .
C22 C23' H23F 109.5 .
H23D C23' H23F 109.5 .
H23E C23' H23F 109.5 .
C22 C24' H24D 109.5 .
C22 C24' H24E 109.5 .
H24D C24' H24E 109.5 .
C22 C24' H24F 109.5 .
H24D C24' H24F 109.5 .
H24E C24' H24F 109.5 .
C22 C25' H25D 109.5 .
C22 C25' H25E 109.5 .
H25D C25' H25E 109.5 .
C22 C25' H25F 109.5 .
H25D C25' H25F 109.5 .
H25E C25' H25F 109.5 .
C29 C26 C12 112.43(14) .
C29 C26 C27 107.70(15) .
C12 C26 C27 109.91(13) .
C29 C26 C28 108.60(14) .
C12 C26 C28 108.49(14) .
C27 C26 C28 109.69(15) .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C26 C29 H29A 109.5 .
C26 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C26 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C8 1.8308(15) .
P1 C2 1.8327(15) .
P1 C1 1.8491(15) .
C1 C1 1.529(3) 3_756
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.3878(19) .
C2 C3 1.395(2) .
C3 C4 1.390(2) .
C3 H3 0.9500 .
C4 C5 1.392(2) .
C4 C14 1.529(2) .
C5 C6 1.389(2) .
C5 H5 0.9500 .
C6 C7 1.395(2) .
C6 C18 1.533(2) .
C7 H7 0.9500 .
C8 C13 1.385(2) .
C8 C9 1.398(2) .
C9 C10 1.388(2) .
C9 H9 0.9500 .
C10 C11 1.393(2) .
C10 C22 1.537(2) .
C11 C12 1.392(2) .
C11 H11 0.9500 .
C12 C13 1.392(2) .
C12 C26 1.531(2) .
C13 H13 0.9500 .
C14 C16' 1.461(6) .
C14 C15 1.513(4) .
C14 C17 1.522(3) .
C14 C15' 1.544(9) .
C14 C16 1.554(4) .
C14 C17' 1.566(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
C17' H17D 0.9800 .
C17' H17E 0.9800 .
C17' H17F 0.9800 .
C18 C20 1.526(2) .
C18 C19 1.533(2) .
C18 C21 1.533(2) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24' 1.455(5) .
C22 C25' 1.494(5) .
C22 C24 1.496(4) .
C22 C25 1.511(4) .
C22 C23 1.607(4) .
C22 C23' 1.625(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
C25' H25D 0.9800 .
C25' H25E 0.9800 .
C25' H25F 0.9800 .
C26 C29 1.529(2) .
C26 C27 1.532(3) .
C26 C28 1.534(2) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C8 P1 C1 C1 173.33(13) 3_756
C2 P1 C1 C1 -81.81(14) 3_756
C8 P1 C2 C7 31.62(13) .
C1 P1 C2 C7 -71.97(13) .
C8 P1 C2 C3 -150.49(11) .
C1 P1 C2 C3 105.91(11) .
C7 C2 C3 C4 0.6(2) .
P1 C2 C3 C4 -177.39(11) .
C2 C3 C4 C5 -0.2(2) .
C2 C3 C4 C14 -177.36(13) .
C3 C4 C5 C6 -0.1(2) .
C14 C4 C5 C6 177.09(13) .
C4 C5 C6 C7 0.0(2) .
C4 C5 C6 C18 178.56(13) .
C3 C2 C7 C6 -0.7(2) .
P1 C2 C7 C6 177.12(11) .
C5 C6 C7 C2 0.4(2) .
C18 C6 C7 C2 -178.18(13) .
C2 P1 C8 C13 -88.98(13) .
C1 P1 C8 C13 13.12(14) .
C2 P1 C8 C9 95.61(12) .
C1 P1 C8 C9 -162.29(12) .
C13 C8 C9 C10 0.3(2) .
P1 C8 C9 C10 175.92(12) .
C8 C9 C10 C11 -0.8(2) .
C8 C9 C10 C22 179.99(15) .
C9 C10 C11 C12 0.5(2) .
C22 C10 C11 C12 179.77(15) .
C10 C11 C12 C13 0.2(2) .
C10 C11 C12 C26 179.72(15) .
C9 C8 C13 C12 0.6(2) .
P1 C8 C13 C12 -174.81(12) .
C11 C12 C13 C8 -0.8(2) .
C26 C12 C13 C8 179.70(14) .
C3 C4 C14 C16' 68.6(5) .
C5 C4 C14 C16' -108.5(5) .
C3 C4 C14 C15 -134.5(2) .
C5 C4 C14 C15 48.4(3) .
C3 C4 C14 C17 -11.1(3) .
C5 C4 C14 C17 171.7(3) .
C3 C4 C14 C15' -166.7(6) .
C5 C4 C14 C15' 16.2(6) .
C3 C4 C14 C16 107.7(3) .
C5 C4 C14 C16 -69.4(3) .
C3 C4 C14 C17' -50.7(6) .
C5 C4 C14 C17' 132.2(6) .
C5 C6 C18 C20 6.1(2) .
C7 C6 C18 C20 -175.37(14) .
C5 C6 C18 C19 126.32(15) .
C7 C6 C18 C19 -55.13(18) .
C5 C6 C18 C21 -114.30(16) .
C7 C6 C18 C21 64.25(18) .
C9 C10 C22 C24' 59.3(3) .
C11 C10 C22 C24' -119.9(3) .
C9 C10 C22 C25' -67.6(3) .
C11 C10 C22 C25' 113.2(3) .
C9 C10 C22 C24 -114.9(2) .
C11 C10 C22 C24 65.9(3) .
C9 C10 C22 C25 119.6(2) .
C11 C10 C22 C25 -59.6(3) .
C9 C10 C22 C23 3.4(3) .
C11 C10 C22 C23 -175.8(2) .
C9 C10 C22 C23' 178.5(3) .
C11 C10 C22 C23' -0.7(3) .
C11 C12 C26 C29 9.2(2) .
C13 C12 C26 C29 -171.28(15) .
C11 C12 C26 C27 129.19(17) .
C13 C12 C26 C27 -51.3(2) .
C11 C12 C26 C28 -110.88(17) .
C13 C12 C26 C28 68.60(19) .
