 
data_IR-023_a
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C40 H66 P2' 
_chemical_formula_weight          608.86

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'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.1846(3)
_cell_length_b                    10.2395(3)
_cell_length_c                    18.2242(5)
_cell_angle_alpha                 87.933(2)
_cell_angle_beta                  86.219(2)
_cell_angle_gamma                 69.477(2)
_cell_volume                      1775.85(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used   20639
_cell_measurement_theta_min     2.3870
_cell_measurement_theta_max     76.8900
 
_exptl_crystal_description                block
_exptl_crystal_colour                     'clear light colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.139          
_exptl_crystal_F_000              672
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max                             0.344
_exptl_crystal_size_mid                             0.250
_exptl_crystal_size_min                             0.090
_exptl_absorpt_coefficient_mu     1.284
_exptl_absorpt_correction_T_min                     0.430
_exptl_absorpt_correction_T_max                     1.000
_exptl_absorpt_correction_type            gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             22407
_diffrn_reflns_av_unetI/netI      0.0116
_diffrn_reflns_av_R_equivalents   0.0142
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.430
_diffrn_reflns_theta_max          76.962
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.956
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.956
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.956
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              7160
_reflns_number_gt                 7066
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection     'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement     'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction      'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0442P)²+0.8977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7160
_refine_ls_number_parameters      382
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0324
_refine_ls_R_factor_gt            0.0322
_refine_ls_wR_factor_ref          0.0847
_refine_ls_wR_factor_gt           0.0845
_refine_ls_goodness_of_fit_ref    1.018
_refine_ls_restrained_S_all       1.018
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.36443(3) 0.48184(3) 0.22707(2) 0.01110(7) Uani 1 1 d . . . . .
C1 C 0.37780(11) 0.63135(11) 0.26108(6) 0.0128(2) Uani 1 1 d . . . . .
C2 C 0.35089(11) 0.75985(11) 0.21237(6) 0.0128(2) Uani 1 1 d . . . . .
P2 P 0.45810(3) 0.60568(3) 0.34800(2) 0.01253(7) Uani 1 1 d . . . . .
C3 C 0.22345(11) 0.87595(11) 0.22070(6) 0.0138(2) Uani 1 1 d . . . . .
C5 C 0.29120(12) 0.99919(12) 0.11621(6) 0.0163(2) Uani 1 1 d . . . . .
C4 C 0.19662(12) 0.99066(11) 0.17297(6) 0.0157(2) Uani 1 1 d . . . . .
H4 H 0.110101 1.066048 0.179555 0.019 Uiso 1 1 calc R U . . .
C6 C 0.41806(12) 0.88949(12) 0.10992(6) 0.0164(2) Uani 1 1 d . . . . .
H6 H 0.486293 0.894107 0.072755 0.020 Uiso 1 1 calc R U . . .
C7 C 0.44931(11) 0.77212(12) 0.15634(6) 0.0148(2) Uani 1 1 d . . . . .
C9 C 0.25432(14) 1.11989(13) 0.06211(7) 0.0216(2) Uani 1 1 d . . . . .
H9A H 0.340664 1.127429 0.038447 0.032 Uiso 1 1 calc R U . . .
H9B H 0.201504 1.206367 0.088094 0.032 Uiso 1 1 calc R U . . .
H9C H 0.196854 1.104266 0.024654 0.032 Uiso 1 1 calc R U . . .
C8 C 0.10927(12) 0.87941(12) 0.27843(6) 0.0162(2) Uani 1 1 d . . . . .
H8A H 0.017344 0.924007 0.257811 0.024 Uiso 1 1 calc R U . . .
H8B H 0.116392 0.932515 0.320722 0.024 Uiso 1 1 calc R U . . .
H8C H 0.119836 0.783946 0.294275 0.024 Uiso 1 1 calc R U . . .
C10 C 0.59084(12) 0.66077(13) 0.14064(7) 0.0210(2) Uani 1 1 d . . . . .
H10A H 0.592965 0.620378 0.092449 0.032 Uiso 1 1 calc R U . . .
H10B H 0.607177 0.587556 0.178677 0.032 Uiso 1 1 calc R U . . .
H10C H 0.664317 0.702058 0.140608 0.032 Uiso 1 1 calc R U . . .
C12 C 0.38467(12) 0.28599(12) 0.34638(6) 0.0163(2) Uani 1 1 d . . . . .
H12A H 0.450576 0.208211 0.316993 0.020 Uiso 1 1 calc R U . . .
H12B H 0.440171 0.334164 0.369370 0.020 Uiso 1 1 calc R U . . .
C11 C 0.28075(11) 0.38918(11) 0.29521(6) 0.0136(2) Uani 1 1 d . . . . .
H11 H 0.215061 0.463158 0.327857 0.016 Uiso 1 1 calc R U . . .
C13 C 0.30779(13) 0.22739(13) 0.40668(6) 0.0192(2) Uani 1 1 d . . . . .
H13A H 0.377438 0.159401 0.437440 0.023 Uiso 1 1 calc R U . . .
H13B H 0.247935 0.304194 0.438679 0.023 Uiso 1 1 calc R U . . .
C14 C 0.21679(12) 0.15606(12) 0.37395(6) 0.0171(2) Uani 1 1 d . . . . .
H14A H 0.277236 0.073609 0.345795 0.021 Uiso 1 1 calc R U . . .
H14B H 0.164503 0.123776 0.413988 0.021 Uiso 1 1 calc R U . . .
C15 C 0.11372(12) 0.25713(12) 0.32343(6) 0.0172(2) Uani 1 1 d . . . . .
H15A H 0.048162 0.335327 0.352678 0.021 Uiso 1 1 calc R U . . .
H15B H 0.057894 0.208599 0.301038 0.021 Uiso 1 1 calc R U . . .
C16 C 0.18986(12) 0.31496(12) 0.26237(6) 0.0159(2) Uani 1 1 d . . . . .
H16A H 0.119958 0.381739 0.231248 0.019 Uiso 1 1 calc R U . . .
H16B H 0.250428 0.237646 0.230890 0.019 Uiso 1 1 calc R U . . .
C17 C 0.25090(11) 0.51803(11) 0.14826(6) 0.0136(2) Uani 1 1 d . . . . .
H17 H 0.235132 0.428842 0.139786 0.016 Uiso 1 1 calc R U . . .
C18 C 0.31036(12) 0.55593(12) 0.07407(6) 0.0169(2) Uani 1 1 d . . . . .
H18A H 0.319865 0.648524 0.077078 0.020 Uiso 1 1 calc R U . . .
H18B H 0.404580 0.486331 0.062152 0.020 Uiso 1 1 calc R U . . .
C19 C 0.21161(13) 0.55865(13) 0.01379(6) 0.0204(2) Uani 1 1 d . . . . .
H19A H 0.248700 0.585968 -0.033588 0.024 Uiso 1 1 calc R U . . .
H19B H 0.208661 0.463857 0.008433 0.024 Uiso 1 1 calc R U . . .
C20 C 0.06324(13) 0.66022(14) 0.03104(7) 0.0250(3) Uani 1 1 d . . . . .
H20A H 0.001378 0.654103 -0.007377 0.030 Uiso 1 1 calc R U . . .
H20B H 0.064258 0.756583 0.030352 0.030 Uiso 1 1 calc R U . . .
C21 C 0.00459(13) 0.62865(14) 0.10604(7) 0.0229(3) Uani 1 1 d . . . . .
H21A H -0.007920 0.537139 0.104890 0.027 Uiso 1 1 calc R U . . .
H21B H -0.088460 0.700670 0.117423 0.027 Uiso 1 1 calc R U . . .
C22 C 0.10393(11) 0.62614(12) 0.16600(6) 0.0165(2) Uani 1 1 d . . . . .
H22A H 0.065807 0.602534 0.213996 0.020 Uiso 1 1 calc R U . . .
H22B H 0.110863 0.719706 0.169697 0.020 Uiso 1 1 calc R U . . .
C23 C 0.52948(11) 0.35072(11) 0.18727(6) 0.0140(2) Uani 1 1 d . . . . .
H23 H 0.556987 0.400322 0.144004 0.017 Uiso 1 1 calc R U . . .
C24 C 0.65632(11) 0.31104(12) 0.23568(6) 0.0158(2) Uani 1 1 d . . . . .
H24A H 0.662716 0.396261 0.256724 0.019 Uiso 1 1 calc R U . . .
H24B H 0.643892 0.249850 0.276828 0.019 Uiso 1 1 calc R U . . .
C25 C 0.79143(12) 0.23535(12) 0.18991(7) 0.0189(2) Uani 1 1 d . . . . .
H25A H 0.871633 0.206710 0.222098 0.023 Uiso 1 1 calc R U . . .
H25B H 0.807961 0.300029 0.151753 0.023 Uiso 1 1 calc R U . . .
C26 C 0.78408(13) 0.10632(13) 0.15286(7) 0.0222(3) Uani 1 1 d . . . . .
H26A H 0.869309 0.065656 0.120064 0.027 Uiso 1 1 calc R U . . .
H26B H 0.782212 0.035493 0.190963 0.027 Uiso 1 1 calc R U . . .
C27 C 0.65397(13) 0.14175(13) 0.10806(7) 0.0214(2) Uani 1 1 d . . . . .
H27A H 0.647945 0.054674 0.089192 0.026 Uiso 1 1 calc R U . . .
H27B H 0.662961 0.201041 0.065283 0.026 Uiso 1 1 calc R U . . .
C28 C 0.51913(12) 0.21834(12) 0.15428(7) 0.0180(2) Uani 1 1 d . . . . .
H28A H 0.504706 0.156032 0.194358 0.022 Uiso 1 1 calc R U . . .
H28B H 0.437618 0.244273 0.123060 0.022 Uiso 1 1 calc R U . . .
C29 C 0.33385(11) 0.73108(11) 0.41515(6) 0.0142(2) Uani 1 1 d . . . . .
H29 H 0.295601 0.824759 0.390725 0.017 Uiso 1 1 calc R U . . .
C30 C 0.21128(12) 0.68049(12) 0.43820(6) 0.0173(2) Uani 1 1 d . . . . .
H30A H 0.165089 0.669952 0.393785 0.021 Uiso 1 1 calc R U . . .
H30B H 0.248441 0.587900 0.462602 0.021 Uiso 1 1 calc R U . . .
C31 C 0.10265(13) 0.78225(13) 0.49063(7) 0.0216(2) Uani 1 1 d . . . . .
H31A H 0.058190 0.871889 0.464482 0.026 Uiso 1 1 calc R U . . .
H31B H 0.028296 0.743806 0.506024 0.026 Uiso 1 1 calc R U . . .
C32 C 0.16923(13) 0.80844(13) 0.55885(6) 0.0210(2) Uani 1 1 d . . . . .
H32A H 0.098865 0.883272 0.588169 0.025 Uiso 1 1 calc R U . . .
H32B H 0.198684 0.722684 0.589749 0.025 Uiso 1 1 calc R U . . .
C33 C 0.29608(13) 0.85071(12) 0.53763(6) 0.0189(2) Uani 1 1 d . . . . .
H33A H 0.342426 0.857702 0.582647 0.023 Uiso 1 1 calc R U . . .
H33B H 0.264239 0.943782 0.513402 0.023 Uiso 1 1 calc R U . . .
C34 C 0.40227(12) 0.74569(12) 0.48562(6) 0.0177(2) Uani 1 1 d . . . . .
H34A H 0.438667 0.653779 0.510781 0.021 Uiso 1 1 calc R U . . .
H34B H 0.482476 0.777119 0.472653 0.021 Uiso 1 1 calc R U . . .
C35 C 0.60659(11) 0.67489(11) 0.33374(6) 0.0151(2) Uani 1 1 d . . . . .
H35 H 0.651129 0.640940 0.284189 0.018 Uiso 1 1 calc R U . . .
C36 C 0.56964(12) 0.83407(12) 0.32963(6) 0.0177(2) Uani 1 1 d . . . . .
H36A H 0.505278 0.873284 0.289608 0.021 Uiso 1 1 calc R U . . .
H36B H 0.520440 0.875597 0.376439 0.021 Uiso 1 1 calc R U . . .
C37 C 0.70167(13) 0.87254(13) 0.31543(7) 0.0216(2) Uani 1 1 d . . . . .
H37A H 0.745233 0.839938 0.266147 0.026 Uiso 1 1 calc R U . . .
H37B H 0.675294 0.975221 0.316046 0.026 Uiso 1 1 calc R U . . .
C38 C 0.80744(13) 0.80695(13) 0.37342(7) 0.0220(3) Uani 1 1 d . . . . .
H38A H 0.765532 0.842714 0.422501 0.026 Uiso 1 1 calc R U . . .
H38B H 0.891643 0.833221 0.363060 0.026 Uiso 1 1 calc R U . . .
C39 C 0.85013(12) 0.64842(13) 0.37357(7) 0.0228(3) Uani 1 1 d . . . . .
H39A H 0.917359 0.607566 0.412172 0.027 Uiso 1 1 calc R U . . .
H39B H 0.897496 0.612206 0.325496 0.027 Uiso 1 1 calc R U . . .
C40 C 0.72149(12) 0.60476(12) 0.38790(7) 0.0188(2) Uani 1 1 d . . . . .
H40A H 0.682275 0.629734 0.438747 0.023 Uiso 1 1 calc R U . . .
H40B H 0.750805 0.502235 0.383692 0.023 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
P1 C1 1.7240(11) . ?
P1 C17 1.8485(11) . ?
P1 C23 1.8659(11) . ?
P1 C11 1.8737(11) . ?
C1 C2 1.5130(14) . ?
C1 P2 1.7991(11) . ?
C2 C7 1.4168(15) . ?
C2 C3 1.4234(15) . ?
P2 C29 1.8756(11) . ?
P2 C35 1.8823(11) . ?
C3 C4 1.3942(16) . ?
C3 C8 1.5076(15) . ?
C5 C6 1.3843(16) . ?
C5 C4 1.3879(16) . ?
C5 C9 1.5086(15) . ?
C6 C7 1.3984(16) . ?
C7 C10 1.5088(15) . ?
C12 C13 1.5327(15) . ?
C12 C11 1.5431(15) . ?
C11 C16 1.5465(15) . ?
C13 C14 1.5256(16) . ?
C14 C15 1.5224(16) . ?
C15 C16 1.5331(15) . ?
C17 C18 1.5376(15) . ?
C17 C22 1.5397(15) . ?
C18 C19 1.5308(15) . ?
C19 C20 1.5241(17) . ?
C20 C21 1.5248(19) . ?
C21 C22 1.5309(15) . ?
C23 C24 1.5390(15) . ?
C23 C28 1.5419(15) . ?
C24 C25 1.5288(15) . ?
C25 C26 1.5322(17) . ?
C26 C27 1.5292(17) . ?
C27 C28 1.5331(16) . ?
C29 C34 1.5370(15) . ?
C29 C30 1.5400(15) . ?
C30 C31 1.5320(16) . ?
C31 C32 1.5297(17) . ?
C32 C33 1.5232(17) . ?
C33 C34 1.5321(16) . ?
C35 C36 1.5391(15) . ?
C35 C40 1.5400(15) . ?
C36 C37 1.5325(16) . ?
C37 C38 1.5231(18) . ?
C38 C39 1.5262(17) . ?
C39 C40 1.5303(16) . ?
 
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 P1 C17 112.40(5) . . ?
C1 P1 C23 116.71(5) . . ?
C17 P1 C23 101.39(5) . . ?
C1 P1 C11 113.30(5) . . ?
C17 P1 C11 103.77(5) . . ?
C23 P1 C11 107.90(5) . . ?
C2 C1 P1 119.99(8) . . ?
C2 C1 P2 125.13(8) . . ?
P1 C1 P2 113.69(6) . . ?
C7 C2 C3 116.24(10) . . ?
C7 C2 C1 122.59(10) . . ?
C3 C2 C1 121.17(10) . . ?
C1 P2 C29 108.06(5) . . ?
C1 P2 C35 105.23(5) . . ?
C29 P2 C35 102.97(5) . . ?
C4 C3 C2 120.65(10) . . ?
C4 C3 C8 116.78(10) . . ?
C2 C3 C8 122.53(10) . . ?
C6 C5 C4 116.97(10) . . ?
C6 C5 C9 121.75(11) . . ?
C4 C5 C9 121.23(10) . . ?
C5 C4 C3 122.66(10) . . ?
C5 C6 C7 122.31(10) . . ?
C6 C7 C2 121.04(10) . . ?
C6 C7 C10 115.38(10) . . ?
C2 C7 C10 123.55(10) . . ?
C13 C12 C11 111.43(9) . . ?
C12 C11 C16 108.95(9) . . ?
C12 C11 P1 114.03(7) . . ?
C16 C11 P1 115.47(7) . . ?
C14 C13 C12 111.35(9) . . ?
C15 C14 C13 110.10(9) . . ?
C14 C15 C16 111.50(9) . . ?
C15 C16 C11 110.90(9) . . ?
C18 C17 C22 109.38(9) . . ?
C18 C17 P1 117.54(8) . . ?
C22 C17 P1 112.68(7) . . ?
C19 C18 C17 109.49(9) . . ?
C20 C19 C18 111.88(10) . . ?
C19 C20 C21 111.41(10) . . ?
C20 C21 C22 110.62(10) . . ?
C21 C22 C17 110.52(9) . . ?
C24 C23 C28 109.87(9) . . ?
C24 C23 P1 115.44(8) . . ?
C28 C23 P1 117.59(8) . . ?
C25 C24 C23 110.04(9) . . ?
C24 C25 C26 111.77(10) . . ?
C27 C26 C25 111.76(10) . . ?
C26 C27 C28 111.67(10) . . ?
C27 C28 C23 110.06(9) . . ?
C34 C29 C30 107.40(9) . . ?
C34 C29 P2 113.39(8) . . ?
C30 C29 P2 109.36(7) . . ?
C31 C30 C29 111.80(9) . . ?
C32 C31 C30 111.77(10) . . ?
C33 C32 C31 111.13(10) . . ?
C32 C33 C34 111.82(9) . . ?
C33 C34 C29 110.83(9) . . ?
C36 C35 C40 112.10(9) . . ?
C36 C35 P2 117.95(8) . . ?
C40 C35 P2 110.70(8) . . ?
C37 C36 C35 111.26(10) . . ?
C38 C37 C36 111.07(10) . . ?
C37 C38 C39 110.52(10) . . ?
C38 C39 C40 110.72(10) . . ?
C39 C40 C35 112.34(10) . . ?
 
_refine_diff_density_max    0.371
_refine_diff_density_min   -0.331
_refine_diff_density_rms    0.047



