#------------------------------------------------------------------------------
#$Date: 2020-03-04 01:46:46 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134308.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_4134308
loop_
_publ_author_name
'Zhong, Hongyu'
'Shevlin, Michael'
'Chirik, Paul J.'
_publ_section_title
;
 Cobalt-Catalyzed Asymmetric Hydrogenation of α, β-Unsaturated
 Carboxylic Acids by Homolytic H2 Cleavage.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13876
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_sum            'C24 H40 Co P2'
_chemical_formula_weight         449.43
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-03-03 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 96.736(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2494(6)
_cell_length_b                   14.8757(8)
_cell_length_c                   12.9755(7)
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.56
_cell_volume                     2348.1(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'I\mS microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            106323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.807
_diffrn_reflns_theta_min         2.091
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       plate
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.179
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 3937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12188
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0477
_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)+(0.0245P)²+2.2984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                9812
_reflns_number_total             12188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13876_si_002.cif
_cod_data_source_block           BenzPCoCOD
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4134308
_publcif_datablock.id            {b6e2a9ff-83fa-418f-929e-635f88a1f650}
_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   0.782
_shelx_estimated_absorpt_t_max   0.859
_shelxl_version_number           2014-3
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
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
C1 C -0.0508(4) 0.0604(3) 0.5763(4) 0.0194(10) Uani 1 1 d . . . . .
C2 C -0.1616(4) 0.0374(3) 0.5159(4) 0.0299(12) Uani 1 1 d . . . . .
H2A H -0.1706 0.0706 0.4520 0.045 Uiso 1 1 calc R U . . .
H2B H -0.1645 -0.0259 0.5011 0.045 Uiso 1 1 calc R U . . .
H2C H -0.2194 0.0529 0.5566 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0413(4) 0.0351(3) 0.5104(4) 0.0265(11) Uani 1 1 d . . . . .
H3A H 0.0326 0.0690 0.4470 0.040 Uiso 1 1 calc R U . . .
H3B H 0.1114 0.0486 0.5484 0.040 Uiso 1 1 calc R U . . .
H3C H 0.0372 -0.0279 0.4947 0.040 Uiso 1 1 calc R U . . .
C4 C -0.0380(4) 0.0072(3) 0.6772(4) 0.0236(11) Uani 1 1 d . . . . .
H4A H 0.0315 0.0211 0.7160 0.035 Uiso 1 1 calc R U . . .
H4B H -0.0962 0.0228 0.7174 0.035 Uiso 1 1 calc R U . . .
H4C H -0.0414 -0.0560 0.6619 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0481(3) 0.2398(3) 0.4880(3) 0.0182(9) Uani 1 1 d . . . . .
H5A H 0.0141 0.2286 0.4512 0.027 Uiso 1 1 calc R U . . .
H5B H -0.1135 0.2176 0.4482 0.027 Uiso 1 1 calc R U . . .
H5C H -0.0551 0.3033 0.4988 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1551(3) 0.2123(3) 0.6704(3) 0.0137(9) Uani 1 1 d . . . . .
C7 C -0.2606(3) 0.2111(3) 0.6159(3) 0.0186(10) Uani 1 1 d . . . . .
H7 H -0.2694 0.2005 0.5448 0.022 Uiso 1 1 calc R U . . .
C8 C -0.3524(3) 0.2255(3) 0.6672(4) 0.0215(10) Uani 1 1 d . . . . .
H8 H -0.4221 0.2262 0.6301 0.026 Uiso 1 1 calc R U . . .
C9 C -0.3402(3) 0.2390(3) 0.7736(4) 0.0216(10) Uani 1 1 d . . . . .
H9 H -0.4018 0.2451 0.8086 0.026 Uiso 1 1 calc R U . . .
C10 C -0.2361(3) 0.2433(3) 0.8278(3) 0.0162(9) Uani 1 1 d . . . . .
H10 H -0.2285 0.2526 0.8991 0.019 Uiso 1 1 calc R U . . .
C11 C -0.1420(3) 0.2340(3) 0.7770(3) 0.0130(9) Uani 1 1 d . . . . .
C12 C 0.0039(4) 0.2038(3) 0.9616(3) 0.0209(10) Uani 1 1 d . . . . .
H12A H 0.0753 0.2122 0.9996 0.031 Uiso 1 1 calc R U . . .
H12B H -0.0509 0.2299 0.9996 0.031 Uiso 1 1 calc R U . . .
H12C H -0.0104 0.1407 0.9523 0.031 Uiso 1 1 calc R U . . .
C13 C -0.0092(4) 0.3820(3) 0.8673(4) 0.0167(10) Uani 1 1 d . . . . .
C14 C -0.0258(4) 0.4321(3) 0.7640(4) 0.0201(10) Uani 1 1 d . . . . .
H14A H 0.0316 0.4160 0.7230 0.030 Uiso 1 1 calc R U . . .
H14B H -0.0958 0.4163 0.7274 0.030 Uiso 1 1 calc R U . . .
H14C H -0.0235 0.4957 0.7767 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0999(4) 0.4071(3) 0.9302(4) 0.0233(11) Uani 1 1 d . . . . .
H15A H 0.1595 0.3911 0.8919 0.035 Uiso 1 1 calc R U . . .
H15B H 0.1016 0.4707 0.9430 0.035 Uiso 1 1 calc R U . . .
H15C H 0.1072 0.3754 0.9951 0.035 Uiso 1 1 calc R U . . .
C16 C -0.1012(4) 0.4087(3) 0.9312(4) 0.0225(11) Uani 1 1 d . . . . .
H16A H -0.0918 0.3776 0.9964 0.034 Uiso 1 1 calc R U . . .
H16B H -0.0986 0.4724 0.9432 0.034 Uiso 1 1 calc R U . . .
H16C H -0.1709 0.3929 0.8939 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2330(4) 0.1134(3) 0.7205(4) 0.0151(10) Uani 1 1 d . . . . .
H17 H 0.1777 0.0724 0.6985 0.018 Uiso 1 1 calc R U . . .
C18 C 0.3129(4) 0.1393(3) 0.6450(4) 0.0195(10) Uani 1 1 d . . . . .
H18A H 0.3248 0.0878 0.6018 0.023 Uiso 1 1 calc R U . . .
H18B H 0.3829 0.1549 0.6837 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2728(3) 0.2186(3) 0.5749(3) 0.0192(10) Uani 1 1 d . . . . .
H19A H 0.3360 0.2509 0.5554 0.023 Uiso 1 1 calc R U . . .
H19B H 0.2317 0.1956 0.5120 0.023 Uiso 1 1 calc R U . . .
C20 C 0.2007(4) 0.2835(3) 0.6264(3) 0.0172(10) Uani 1 1 d . . . . .
H20 H 0.1346 0.3010 0.5892 0.021 Uiso 1 1 calc R U . . .
C21 C 0.2267(4) 0.3185(3) 0.7252(4) 0.0153(10) Uani 1 1 d . . . . .
H21 H 0.1769 0.3580 0.7498 0.018 Uiso 1 1 calc R U . . .
C22 C 0.3309(4) 0.2966(3) 0.7959(4) 0.0204(10) Uani 1 1 d . . . . .
H22A H 0.3527 0.3491 0.8377 0.024 Uiso 1 1 calc R U . . .
H22B H 0.3892 0.2837 0.7535 0.024 Uiso 1 1 calc R U . . .
C23 C 0.3192(3) 0.2164(3) 0.8685(3) 0.0198(10) Uani 1 1 d . . . . .
H23A H 0.3903 0.1878 0.8844 0.024 Uiso 1 1 calc R U . . .
H23B H 0.2964 0.2383 0.9331 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2371(3) 0.1475(3) 0.8222(4) 0.0152(10) Uani 1 1 d . . . . .
H24 H 0.1858 0.1262 0.8637 0.018 Uiso 1 1 calc R U . . .
C25 C 0.5897(4) 0.9320(3) 0.8302(4) 0.0155(9) Uani 1 1 d . . . . .
C26 C 0.6831(4) 0.9923(3) 0.8017(4) 0.0294(12) Uani 1 1 d . . . . .
H26A H 0.6641 1.0161 0.7332 0.044 Uiso 1 1 calc R U . . .
H26B H 0.6943 1.0408 0.8505 0.044 Uiso 1 1 calc R U . . .
H26C H 0.7494 0.9576 0.8035 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4852(4) 0.9893(3) 0.8280(4) 0.0215(10) Uani 1 1 d . . . . .
H27A H 0.4656 1.0124 0.7592 0.032 Uiso 1 1 calc R U . . .
H27B H 0.4263 0.9529 0.8475 0.032 Uiso 1 1 calc R U . . .
H27C H 0.4984 1.0385 0.8758 0.032 Uiso 1 1 calc R U . . .
C28 C 0.6215(4) 0.8952(3) 0.9386(4) 0.0205(10) Uani 1 1 d . . . . .
H28A H 0.5637 0.8573 0.9576 0.031 Uiso 1 1 calc R U . . .
H28B H 0.6881 0.8609 0.9399 0.031 Uiso 1 1 calc R U . . .
H28C H 0.6329 0.9441 0.9869 0.031 Uiso 1 1 calc R U . . .
C29 C 0.5320(4) 0.8816(3) 0.6139(3) 0.0196(10) Uani 1 1 d . . . . .
H29A H 0.4644 0.9148 0.6057 0.029 Uiso 1 1 calc R U . . .
H29B H 0.5921 0.9213 0.6053 0.029 Uiso 1 1 calc R U . . .
H29C H 0.5290 0.8348 0.5627 0.029 Uiso 1 1 calc R U . . .
C30 C 0.6843(3) 0.7721(3) 0.7432(3) 0.0126(9) Uani 1 1 d . . . . .
C31 C 0.7814(4) 0.8114(3) 0.7166(3) 0.0160(9) Uani 1 1 d . . . . .
H31 H 0.7787 0.8683 0.6866 0.019 Uiso 1 1 calc R U . . .
C32 C 0.8806(4) 0.7670(3) 0.7343(3) 0.0173(10) Uani 1 1 d . . . . .
H32 H 0.9444 0.7946 0.7176 0.021 Uiso 1 1 calc R U . . .
C33 C 0.8856(4) 0.6817(3) 0.7768(4) 0.0174(10) Uani 1 1 d . . . . .
H33 H 0.9531 0.6531 0.7923 0.021 Uiso 1 1 calc R U . . .
C34 C 0.7899(3) 0.6392(3) 0.7960(3) 0.0155(9) Uani 1 1 d . . . . .
H34 H 0.7929 0.5807 0.8214 0.019 Uiso 1 1 calc R U . . .
C35 C 0.6885(3) 0.6829(3) 0.7777(3) 0.0112(9) Uani 1 1 d . . . . .
C36 C 0.5457(4) 0.5491(3) 0.6701(3) 0.0139(9) Uani 1 1 d . . . . .
C37 C 0.5202(4) 0.6067(3) 0.5723(3) 0.0178(10) Uani 1 1 d . . . . .
H37A H 0.4553 0.6417 0.5776 0.027 Uiso 1 1 calc R U . . .
H37B H 0.5810 0.6461 0.5654 0.027 Uiso 1 1 calc R U . . .
H37C H 0.5084 0.5683 0.5125 0.027 Uiso 1 1 calc R U . . .
C38 C 0.4522(4) 0.4821(3) 0.6823(4) 0.0212(11) Uani 1 1 d . . . . .
H38A H 0.3859 0.5146 0.6900 0.032 Uiso 1 1 calc R U . . .
H38B H 0.4407 0.4444 0.6220 0.032 Uiso 1 1 calc R U . . .
H38C H 0.4717 0.4456 0.7427 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6495(4) 0.4945(3) 0.6581(4) 0.0239(11) Uani 1 1 d . . . . .
H39A H 0.6674 0.4577 0.7185 0.036 Uiso 1 1 calc R U . . .
H39B H 0.6367 0.4569 0.5978 0.036 Uiso 1 1 calc R U . . .
H39C H 0.7093 0.5347 0.6507 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5868(4) 0.5492(3) 0.8949(4) 0.0182(10) Uani 1 1 d . . . . .
H40A H 0.5219 0.5162 0.9059 0.027 Uiso 1 1 calc R U . . .
H40B H 0.6431 0.5081 0.8795 0.027 Uiso 1 1 calc R U . . .
H40C H 0.6121 0.5826 0.9564 0.027 Uiso 1 1 calc R U . . .
C41 C 0.3401(4) 0.7926(3) 0.9018(3) 0.0184(10) Uani 1 1 d . . . . .
H41 H 0.3990 0.8293 0.9262 0.022 Uiso 1 1 calc R U . . .
C42 C 0.2377(4) 0.8373(3) 0.8454(4) 0.0245(11) Uani 1 1 d . . . . .
H42A H 0.2298 0.8967 0.8744 0.029 Uiso 1 1 calc R U . . .
H42B H 0.1736 0.8024 0.8577 0.029 Uiso 1 1 calc R U . . .
C43 C 0.2408(4) 0.8460(3) 0.7279(4) 0.0228(11) Uani 1 1 d . . . . .
H43A H 0.1661 0.8451 0.6934 0.027 Uiso 1 1 calc R U . . .
H43B H 0.2729 0.9036 0.7134 0.027 Uiso 1 1 calc R U . . .
C44 C 0.3059(4) 0.7720(3) 0.6832(4) 0.0175(10) Uani 1 1 d . . . . .
H44 H 0.3562 0.7886 0.6383 0.021 Uiso 1 1 calc R U . . .
C45 C 0.2958(3) 0.6809(3) 0.7045(3) 0.0166(10) Uani 1 1 d . . . . .
H45 H 0.3415 0.6409 0.6750 0.020 Uiso 1 1 calc R U . . .
C46 C 0.2149(4) 0.6428(3) 0.7728(4) 0.0245(11) Uani 1 1 d . . . . .
H46A H 0.1878 0.5856 0.7446 0.029 Uiso 1 1 calc R U . . .
H46B H 0.1527 0.6833 0.7717 0.029 Uiso 1 1 calc R U . . .
C47 C 0.2660(4) 0.6292(3) 0.8856(4) 0.0225(11) Uani 1 1 d . . . . .
H47A H 0.2085 0.6313 0.9309 0.027 Uiso 1 1 calc R U . . .
H47B H 0.3001 0.5703 0.8925 0.027 Uiso 1 1 calc R U . . .
C48 C 0.3511(4) 0.7001(3) 0.9191(3) 0.0189(10) Uani 1 1 d . . . . .
H48 H 0.4170 0.6803 0.9547 0.023 Uiso 1 1 calc R U . . .
Co1 Co 0.11307(4) 0.20953(4) 0.72892(4) 0.01425(15) Uani 1 1 d . . . . .
Co2 Co 0.43481(4) 0.73524(4) 0.79847(4) 0.01194(14) Uani 1 1 d . . . . .
P1 P -0.02846(9) 0.18251(7) 0.61340(8) 0.0117(2) Uani 1 1 d . . . . .
P2 P -0.00066(9) 0.25815(7) 0.83512(9) 0.0110(2) Uani 1 1 d . . . . .
P3 P 0.55235(9) 0.83169(7) 0.74394(9) 0.0116(2) Uani 1 1 d . . . . .
P4 P 0.55513(9) 0.62702(7) 0.78582(9) 0.0109(2) Uani 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'
Co Co 0.3494 0.9721 '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
C4 C1 C2 108.7(4) . . ?
C4 C1 C3 110.1(4) . . ?
C2 C1 C3 109.0(4) . . ?
C4 C1 P1 106.5(3) . . ?
C2 C1 P1 116.1(3) . . ?
C3 C1 P1 106.4(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 119.4(4) . . ?
C7 C6 P1 124.3(3) . . ?
C11 C6 P1 116.2(3) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 118.6(4) . . ?
C10 C11 P2 125.1(3) . . ?
C6 C11 P2 116.1(3) . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C14 108.6(4) . . ?
C16 C13 C15 107.6(4) . . ?
C14 C13 C15 111.5(4) . . ?
C16 C13 P2 115.9(3) . . ?
C14 C13 P2 106.7(3) . . ?
C15 C13 P2 106.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C17 C18 124.0(4) . . ?
C24 C17 Co1 69.4(2) . . ?
C18 C17 Co1 112.1(3) . . ?
C24 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
Co1 C17 H17 88.5 . . ?
C17 C18 C19 113.1(3) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.1(3) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 124.4(4) . . ?
C21 C20 Co1 72.1(3) . . ?
C19 C20 Co1 108.1(3) . . ?
C21 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
Co1 C20 H20 89.8 . . ?
C20 C21 C22 124.4(4) . . ?
C20 C21 Co1 69.9(3) . . ?
C22 C21 Co1 109.1(3) . . ?
C20 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
Co1 C21 H21 91.0 . . ?
C21 C22 C23 113.9(4) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 112.9(4) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C17 C24 C23 124.5(4) . . ?
C17 C24 Co1 70.5(3) . . ?
C23 C24 Co1 110.0(3) . . ?
C17 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
Co1 C24 H24 89.5 . . ?
C28 C25 C26 108.5(4) . . ?
C28 C25 C27 109.9(4) . . ?
C26 C25 C27 108.4(4) . . ?
C28 C25 P3 106.4(3) . . ?
C26 C25 P3 117.0(3) . . ?
C27 C25 P3 106.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P3 C29 H29A 109.5 . . ?
P3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 118.2(4) . . ?
C35 C30 P3 117.0(3) . . ?
C31 C30 P3 124.7(3) . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 119.7(4) . . ?
C34 C35 P4 123.7(3) . . ?
C30 C35 P4 116.4(3) . . ?
C39 C36 C37 107.7(4) . . ?
C39 C36 C38 107.7(4) . . ?
C37 C36 C38 111.5(4) . . ?
C39 C36 P4 115.5(3) . . ?
C37 C36 P4 107.6(3) . . ?
C38 C36 P4 107.0(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P4 C40 H40A 109.5 . . ?
P4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
P4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C48 C41 C42 124.2(4) . . ?
C48 C41 Co2 69.3(3) . . ?
C42 C41 Co2 111.2(3) . . ?
C48 C41 H41 117.9 . . ?
C42 C41 H41 117.9 . . ?
Co2 C41 H41 89.5 . . ?
C41 C42 C43 113.4(4) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 113.2(4) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C45 C44 C43 124.7(4) . . ?
C45 C44 Co2 71.6(3) . . ?
C43 C44 Co2 107.5(3) . . ?
C45 C44 H44 117.7 . . ?
C43 C44 H44 117.7 . . ?
Co2 C44 H44 91.0 . . ?
C44 C45 C46 124.0(4) . . ?
C44 C45 Co2 70.2(3) . . ?
C46 C45 Co2 109.9(3) . . ?
C44 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
Co2 C45 H45 89.9 . . ?
C45 C46 C47 112.7(4) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 111.9(4) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C41 C48 C47 126.2(5) . . ?
C41 C48 Co2 70.8(3) . . ?
C47 C48 Co2 110.5(3) . . ?
C41 C48 H48 116.9 . . ?
C47 C48 H48 116.9 . . ?
Co2 C48 H48 88.6 . . ?
C24 Co1 C17 40.10(18) . . ?
C24 Co1 C20 102.13(17) . . ?
C17 Co1 C20 84.87(18) . . ?
C24 Co1 C21 85.13(17) . . ?
C17 Co1 C21 93.16(16) . . ?
C20 Co1 C21 38.00(18) . . ?
C24 Co1 P1 142.58(13) . . ?
C17 Co1 P1 110.35(13) . . ?
C20 Co1 P1 94.83(13) . . ?
C21 Co1 P1 125.97(13) . . ?
C24 Co1 P2 105.02(13) . . ?
C17 Co1 P2 140.40(14) . . ?
C20 Co1 P2 129.08(13) . . ?
C21 Co1 P2 103.13(13) . . ?
P1 Co1 P2 88.88(5) . . ?
C48 Co2 C41 39.92(19) . . ?
C48 Co2 C44 102.01(18) . . ?
C41 Co2 C44 85.57(19) . . ?
C48 Co2 C45 84.36(18) . . ?
C41 Co2 C45 93.24(18) . . ?
C44 Co2 C45 38.23(18) . . ?
C48 Co2 P4 105.75(14) . . ?
C41 Co2 P4 141.72(14) . . ?
C44 Co2 P4 125.93(13) . . ?
C45 Co2 P4 100.17(13) . . ?
C48 Co2 P3 145.00(14) . . ?
C41 Co2 P3 112.20(14) . . ?
C44 Co2 P3 93.80(14) . . ?
C45 Co2 P3 124.76(13) . . ?
P4 Co2 P3 89.07(4) . . ?
C5 P1 C6 102.45(19) . . ?
C5 P1 C1 102.8(2) . . ?
C6 P1 C1 103.3(2) . . ?
C5 P1 Co1 122.28(15) . . ?
C6 P1 Co1 108.41(14) . . ?
C1 P1 Co1 115.42(15) . . ?
C12 P2 C11 102.1(2) . . ?
C12 P2 C13 103.2(2) . . ?
C11 P2 C13 101.9(2) . . ?
C12 P2 Co1 117.67(15) . . ?
C11 P2 Co1 108.31(14) . . ?
C13 P2 Co1 120.99(14) . . ?
C29 P3 C30 102.4(2) . . ?
C29 P3 C25 102.8(2) . . ?
C30 P3 C25 103.35(19) . . ?
C29 P3 Co2 122.36(16) . . ?
C30 P3 Co2 107.12(14) . . ?
C25 P3 Co2 116.45(14) . . ?
C40 P4 C35 102.7(2) . . ?
C40 P4 C36 102.3(2) . . ?
C35 P4 C36 101.72(19) . . ?
C40 P4 Co2 119.13(16) . . ?
C35 P4 Co2 106.24(14) . . ?
C36 P4 Co2 121.91(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
C1 C4 1.523(7) . ?
C1 C2 1.525(7) . ?
C1 C3 1.540(7) . ?
C1 P1 1.891(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 P1 1.827(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.399(6) . ?
C6 C11 1.410(6) . ?
C6 P1 1.850(4) . ?
C7 C8 1.388(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9300 . ?
C11 P2 1.841(4) . ?
C12 P2 1.825(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C16 1.527(6) . ?
C13 C14 1.527(6) . ?
C13 C15 1.528(6) . ?
C13 P2 1.894(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C24 1.409(6) . ?
C17 C18 1.514(6) . ?
C17 Co1 2.062(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.535(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.515(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.385(6) . ?
C20 Co1 2.113(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.518(6) . ?
C21 Co1 2.140(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.537(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.510(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 Co1 2.048(4) . ?
C24 H24 0.9300 . ?
C25 C28 1.517(6) . ?
C25 C26 1.532(6) . ?
C25 C27 1.535(6) . ?
C25 P3 1.890(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 P3 1.833(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.400(6) . ?
C30 C31 1.404(6) . ?
C30 P3 1.844(4) . ?
C31 C32 1.379(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(6) . ?
C34 H34 0.9300 . ?
C35 P4 1.847(4) . ?
C36 C39 1.532(6) . ?
C36 C37 1.532(6) . ?
C36 C38 1.540(6) . ?
C36 P4 1.890(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 P4 1.834(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C48 1.398(7) . ?
C41 C42 1.529(7) . ?
C41 Co2 2.058(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.535(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.514(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.392(7) . ?
C44 Co2 2.116(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.514(6) . ?
C45 Co2 2.134(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.536(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.510(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 Co2 2.038(4) . ?
C48 H48 0.9300 . ?
Co1 P1 2.1919(12) . ?
Co1 P2 2.1939(12) . ?
Co2 P4 2.2016(12) . ?
Co2 P3 2.2071(12) . ?
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
C11 C6 C7 C8 -3.9(7) . . . . ?
P1 C6 C7 C8 173.4(4) . . . . ?
C6 C7 C8 C9 -1.7(7) . . . . ?
C7 C8 C9 C10 3.9(8) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C6 -5.4(7) . . . . ?
C9 C10 C11 P2 168.6(4) . . . . ?
C7 C6 C11 C10 7.4(6) . . . . ?
P1 C6 C11 C10 -170.2(3) . . . . ?
C7 C6 C11 P2 -167.1(3) . . . . ?
P1 C6 C11 P2 15.3(4) . . . . ?
C24 C17 C18 C19 -92.4(5) . . . . ?
Co1 C17 C18 C19 -13.0(5) . . . . ?
C17 C18 C19 C20 30.2(6) . . . . ?
C18 C19 C20 C21 48.6(6) . . . . ?
C18 C19 C20 Co1 -31.7(5) . . . . ?
C19 C20 C21 C22 -0.2(7) . . . . ?
Co1 C20 C21 C22 99.9(4) . . . . ?
C19 C20 C21 Co1 -100.1(4) . . . . ?
C20 C21 C22 C23 -91.4(5) . . . . ?
Co1 C21 C22 C23 -13.1(5) . . . . ?
C21 C22 C23 C24 30.5(5) . . . . ?
C18 C17 C24 C23 2.0(7) . . . . ?
Co1 C17 C24 C23 -101.4(4) . . . . ?
C18 C17 C24 Co1 103.4(4) . . . . ?
C22 C23 C24 C17 46.9(6) . . . . ?
C22 C23 C24 Co1 -32.7(4) . . . . ?
C35 C30 C31 C32 -6.8(6) . . . . ?
P3 C30 C31 C32 169.2(3) . . . . ?
C30 C31 C32 C33 1.4(7) . . . . ?
C31 C32 C33 C34 3.6(7) . . . . ?
C32 C33 C34 C35 -3.1(7) . . . . ?
C33 C34 C35 C30 -2.4(6) . . . . ?
C33 C34 C35 P4 172.2(3) . . . . ?
C31 C30 C35 C34 7.2(6) . . . . ?
P3 C30 C35 C34 -169.1(3) . . . . ?
C31 C30 C35 P4 -167.8(3) . . . . ?
P3 C30 C35 P4 15.9(4) . . . . ?
C48 C41 C42 C43 -90.4(6) . . . . ?
Co2 C41 C42 C43 -11.7(5) . . . . ?
C41 C42 C43 C44 30.1(6) . . . . ?
C42 C43 C44 C45 46.8(6) . . . . ?
C42 C43 C44 Co2 -32.5(5) . . . . ?
C43 C44 C45 C46 2.3(7) . . . . ?
Co2 C44 C45 C46 101.1(4) . . . . ?
C43 C44 C45 Co2 -98.9(4) . . . . ?
C44 C45 C46 C47 -95.0(6) . . . . ?
Co2 C45 C46 C47 -16.0(5) . . . . ?
C45 C46 C47 C48 33.7(6) . . . . ?
C42 C41 C48 C47 0.3(7) . . . . ?
Co2 C41 C48 C47 -101.8(4) . . . . ?
C42 C41 C48 Co2 102.2(4) . . . . ?
C46 C47 C48 C41 45.6(6) . . . . ?
C46 C47 C48 Co2 -35.1(5) . . . . ?
C7 C6 P1 C5 43.8(4) . . . . ?
C11 C6 P1 C5 -138.8(3) . . . . ?
C7 C6 P1 C1 -62.8(4) . . . . ?
C11 C6 P1 C1 114.7(3) . . . . ?
C7 C6 P1 Co1 174.3(3) . . . . ?
C11 C6 P1 Co1 -8.2(4) . . . . ?
C4 C1 P1 C5 -179.0(3) . . . . ?
C2 C1 P1 C5 -57.8(4) . . . . ?
C3 C1 P1 C5 63.7(3) . . . . ?
C4 C1 P1 C6 -72.7(3) . . . . ?
C2 C1 P1 C6 48.5(4) . . . . ?
C3 C1 P1 C6 169.9(3) . . . . ?
C4 C1 P1 Co1 45.5(3) . . . . ?
C2 C1 P1 Co1 166.6(3) . . . . ?
C3 C1 P1 Co1 -71.9(3) . . . . ?
C10 C11 P2 C12 45.6(4) . . . . ?
C6 C11 P2 C12 -140.4(3) . . . . ?
C10 C11 P2 C13 -61.0(4) . . . . ?
C6 C11 P2 C13 113.1(4) . . . . ?
C10 C11 P2 Co1 170.4(4) . . . . ?
C6 C11 P2 Co1 -15.5(4) . . . . ?
C16 C13 P2 C12 -53.1(4) . . . . ?
C14 C13 P2 C12 -174.1(3) . . . . ?
C15 C13 P2 C12 66.6(3) . . . . ?
C16 C13 P2 C11 52.6(4) . . . . ?
C14 C13 P2 C11 -68.4(3) . . . . ?
C15 C13 P2 C11 172.3(3) . . . . ?
C16 C13 P2 Co1 172.7(3) . . . . ?
C14 C13 P2 Co1 51.7(3) . . . . ?
C15 C13 P2 Co1 -67.6(3) . . . . ?
C35 C30 P3 C29 -131.5(3) . . . . ?
C31 C30 P3 C29 52.4(4) . . . . ?
C35 C30 P3 C25 121.9(3) . . . . ?
C31 C30 P3 C25 -54.2(4) . . . . ?
C35 C30 P3 Co2 -1.7(4) . . . . ?
C31 C30 P3 Co2 -177.7(3) . . . . ?
C28 C25 P3 C29 -173.3(3) . . . . ?
C26 C25 P3 C29 -51.9(4) . . . . ?
C27 C25 P3 C29 69.4(3) . . . . ?
C28 C25 P3 C30 -67.1(3) . . . . ?
C26 C25 P3 C30 54.4(4) . . . . ?
C27 C25 P3 C30 175.7(3) . . . . ?
C28 C25 P3 Co2 50.1(3) . . . . ?
C26 C25 P3 Co2 171.5(3) . . . . ?
C27 C25 P3 Co2 -67.2(3) . . . . ?
C34 C35 P4 C40 36.8(4) . . . . ?
C30 C35 P4 C40 -148.4(3) . . . . ?
C34 C35 P4 C36 -68.9(4) . . . . ?
C30 C35 P4 C36 105.9(3) . . . . ?
C34 C35 P4 Co2 162.6(3) . . . . ?
C30 C35 P4 Co2 -22.6(3) . . . . ?
C39 C36 P4 C40 -59.2(4) . . . . ?
C37 C36 P4 C40 -179.4(3) . . . . ?
C38 C36 P4 C40 60.7(3) . . . . ?
C39 C36 P4 C35 46.8(4) . . . . ?
C37 C36 P4 C35 -73.5(3) . . . . ?
C38 C36 P4 C35 166.6(3) . . . . ?
C39 C36 P4 Co2 164.5(3) . . . . ?
C37 C36 P4 Co2 44.2(3) . . . . ?
C38 C36 P4 Co2 -75.6(3) . . . . ?
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{b6e2a9ff-83fa-418f-929e-635f88a1f650} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{b6e2a9ff-83fa-418f-929e-635f88a1f650} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
