#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:25:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179245 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/65/4316580.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_4316580
loop_
_publ_author_name
'Bo-Sian Du'
'Chen-Huey Lin'
'Yun Chi'
'Jui-Yi Hung'
'Min-Wen Chung'
'Tsung-Yi Lin'
'Gene-Hsiang Lee'
'Ken-Tsung Wong'
'Pi-Tai Chou'
'Wen-Yi Hung'
'Hao-Chih Chiu'
_publ_section_title
;
 Diphenyl(1-naphthyl)phosphine Ancillary for Assembling of Red and
 Orange-Emitting Ir(III) Based Phosphors; Strategic Synthesis,
 Photophysics, and Organic Light-Emitting Diode Fabrication
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8713
_journal_page_last               8723
_journal_paper_doi               10.1021/ic100935b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C45 H32 Cl2 F2 Ir N2 P'
_chemical_formula_weight         932.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.351(1)
_cell_angle_beta                 77.387(1)
_cell_angle_gamma                71.201(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4505(6)
_cell_length_b                   12.3390(8)
_cell_length_c                   17.2315(11)
_cell_measurement_reflns_used    5111
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.33
_cell_volume                     1855.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24029
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    3.831
_exptl_absorpt_correction_T_max  0.4861
_exptl_absorpt_correction_T_min  0.4476
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0273P)²+1.5336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                8009
_reflns_number_total             8493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100935b_si_001_5.cif
_cod_data_source_block           4c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.469442(12) 0.294520(9) 0.293955(6) 0.01728(4) Uani 1 1 d . . .
P1 P 0.59473(8) 0.22740(6) 0.17074(4) 0.01723(15) Uani 1 1 d . . .
N1 N 0.3410(3) 0.3724(2) 0.40434(15) 0.0219(5) Uani 1 1 d . . .
N2 N 0.4014(3) 0.1447(2) 0.31912(15) 0.0245(6) Uani 1 1 d . . .
C1 C 0.5238(3) 0.4405(2) 0.28781(17) 0.0187(6) Uani 1 1 d . . .
C2 C 0.6091(3) 0.4836(2) 0.22381(17) 0.0189(6) Uani 1 1 d . . .
H2 H 0.6479 0.4425 0.1743 0.023 Uiso 1 1 calc R . .
C3 C 0.6363(3) 0.5844(3) 0.23250(19) 0.0224(6) Uani 1 1 d . . .
C4 C 0.5834(4) 0.6510(3) 0.3012(2) 0.0283(7) Uani 1 1 d . . .
H4 H 0.6072 0.7194 0.3053 0.034 Uiso 1 1 calc R . .
C5 C 0.4935(4) 0.6133(3) 0.3640(2) 0.0280(7) Uani 1 1 d . . .
H5 H 0.4524 0.6576 0.4122 0.034 Uiso 1 1 calc R . .
C6 C 0.4623(3) 0.5109(3) 0.35777(18) 0.0221(6) Uani 1 1 d . . .
C7 C 0.3619(4) 0.4722(3) 0.42121(18) 0.0236(6) Uani 1 1 d . . .
C8 C 0.2865(4) 0.5296(3) 0.4944(2) 0.0325(8) Uani 1 1 d . . .
H8 H 0.3013 0.5991 0.5062 0.039 Uiso 1 1 calc R . .
C9 C 0.1909(4) 0.4856(3) 0.5492(2) 0.0371(8) Uani 1 1 d . . .
H9 H 0.1403 0.5239 0.5991 0.044 Uiso 1 1 calc R . .
C10 C 0.1699(4) 0.3854(3) 0.5307(2) 0.0363(8) Uani 1 1 d . . .
H10 H 0.1036 0.3540 0.5674 0.044 Uiso 1 1 calc R . .
C11 C 0.2461(4) 0.3312(3) 0.4586(2) 0.0303(7) Uani 1 1 d . . .
H11 H 0.2314 0.2618 0.4464 0.036 Uiso 1 1 calc R . .
C12 C 0.6328(3) 0.1965(3) 0.35479(17) 0.0224(6) Uani 1 1 d . . .
C13 C 0.7490(4) 0.2259(3) 0.37839(18) 0.0263(7) Uani 1 1 d . . .
H13 H 0.7629 0.2978 0.3645 0.032 Uiso 1 1 calc R . .
C14 C 0.8430(4) 0.1507(3) 0.4217(2) 0.0354(8) Uani 1 1 d . . .
C15 C 0.8326(5) 0.0437(4) 0.4423(2) 0.0452(10) Uani 1 1 d . . .
H15 H 0.9020 -0.0073 0.4703 0.054 Uiso 1 1 calc R . .
C16 C 0.7187(5) 0.0136(3) 0.4209(2) 0.0398(9) Uani 1 1 d . . .
H16 H 0.7079 -0.0592 0.4347 0.048 Uiso 1 1 calc R . .
C17 C 0.6181(4) 0.0888(3) 0.37900(18) 0.0269(7) Uani 1 1 d . . .
C18 C 0.4893(4) 0.0619(3) 0.35885(18) 0.0273(7) Uani 1 1 d . . .
C19 C 0.4523(5) -0.0383(3) 0.3780(2) 0.0385(9) Uani 1 1 d . . .
H19 H 0.5130 -0.0961 0.4063 0.046 Uiso 1 1 calc R . .
C20 C 0.3286(5) -0.0537(3) 0.3562(2) 0.0449(10) Uani 1 1 d . . .
H20 H 0.3039 -0.1221 0.3691 0.054 Uiso 1 1 calc R . .
C21 C 0.2402(5) 0.0310(3) 0.3152(2) 0.0395(9) Uani 1 1 d . . .
H21 H 0.1544 0.0219 0.2994 0.047 Uiso 1 1 calc R . .
C22 C 0.2800(4) 0.1289(3) 0.2980(2) 0.0309(7) Uani 1 1 d . . .
H22 H 0.2195 0.1876 0.2702 0.037 Uiso 1 1 calc R . .
C23 C 0.2966(3) 0.3842(3) 0.23357(18) 0.0217(6) Uani 1 1 d . . .
C24 C 0.1483(4) 0.4472(3) 0.2688(2) 0.0286(7) Uani 1 1 d . . .
H24 H 0.1163 0.4451 0.3249 0.034 Uiso 1 1 calc R . .
C25 C 0.0418(4) 0.5150(3) 0.2253(2) 0.0351(8) Uani 1 1 d . . .
H25 H -0.0592 0.5559 0.2526 0.042 Uiso 1 1 calc R . .
C26 C 0.0822(4) 0.5223(3) 0.1448(2) 0.0329(8) Uani 1 1 d . . .
H26 H 0.0105 0.5697 0.1164 0.040 Uiso 1 1 calc R . .
C27 C 0.2313(4) 0.4592(3) 0.10352(19) 0.0248(6) Uani 1 1 d . . .
C28 C 0.2800(4) 0.4629(3) 0.0199(2) 0.0278(7) Uani 1 1 d . . .
H28 H 0.2108 0.5092 -0.0101 0.033 Uiso 1 1 calc R . .
C29 C 0.4242(4) 0.4013(3) -0.01805(19) 0.0277(7) Uani 1 1 d . . .
H29 H 0.4551 0.4064 -0.0740 0.033 Uiso 1 1 calc R . .
C30 C 0.5282(4) 0.3299(3) 0.02497(18) 0.0240(6) Uani 1 1 d . . .
H30 H 0.6282 0.2863 -0.0021 0.029 Uiso 1 1 calc R . .
C31 C 0.4845(3) 0.3236(2) 0.10605(18) 0.0194(6) Uani 1 1 d . . .
C32 C 0.3363(3) 0.3896(2) 0.14819(18) 0.0208(6) Uani 1 1 d . . .
C33 C 0.5868(3) 0.0869(3) 0.14763(17) 0.0193(6) Uani 1 1 d . . .
C34 C 0.6896(4) -0.0107(3) 0.17217(19) 0.0248(6) Uani 1 1 d . . .
H34 H 0.7662 -0.0034 0.1973 0.030 Uiso 1 1 calc R . .
C35 C 0.6802(4) -0.1182(3) 0.1600(2) 0.0301(7) Uani 1 1 d . . .
H35 H 0.7510 -0.1844 0.1764 0.036 Uiso 1 1 calc R . .
C36 C 0.5677(4) -0.1291(3) 0.1241(2) 0.0327(8) Uani 1 1 d . . .
H36 H 0.5611 -0.2028 0.1158 0.039 Uiso 1 1 calc R . .
C37 C 0.4654(4) -0.0328(3) 0.1004(2) 0.0349(8) Uani 1 1 d . . .
H37 H 0.3880 -0.0403 0.0760 0.042 Uiso 1 1 calc R . .
C38 C 0.4747(4) 0.0749(3) 0.1121(2) 0.0275(7) Uani 1 1 d . . .
H38 H 0.4037 0.1408 0.0956 0.033 Uiso 1 1 calc R . .
C39 C 0.7961(3) 0.2098(2) 0.12914(17) 0.0197(6) Uani 1 1 d . . .
C40 C 0.8655(4) 0.1564(3) 0.05414(19) 0.0254(7) Uani 1 1 d . . .
H40 H 0.8102 0.1235 0.0277 0.030 Uiso 1 1 calc R . .
C41 C 1.0128(4) 0.1510(3) 0.0183(2) 0.0335(8) Uani 1 1 d . . .
H41 H 1.0580 0.1156 -0.0329 0.040 Uiso 1 1 calc R . .
C42 C 1.0958(4) 0.1973(3) 0.0569(2) 0.0348(8) Uani 1 1 d . . .
H42 H 1.1965 0.1955 0.0314 0.042 Uiso 1 1 calc R . .
C43 C 1.0319(4) 0.2458(3) 0.1322(2) 0.0314(7) Uani 1 1 d . . .
H43 H 1.0897 0.2755 0.1591 0.038 Uiso 1 1 calc R . .
C44 C 0.8827(4) 0.2514(3) 0.16888(19) 0.0236(6) Uani 1 1 d . . .
H44 H 0.8398 0.2837 0.2211 0.028 Uiso 1 1 calc R . .
F1 F 0.7240(2) 0.61984(15) 0.16911(11) 0.0267(4) Uani 1 1 d . . .
F2 F 0.9532(3) 0.1840(2) 0.44526(14) 0.0480(6) Uani 1 1 d . . .
C45 C 0.2146(5) 0.7262(4) 0.2372(3) 0.0513(11) Uani 1 1 d . . .
H45A H 0.3181 0.7265 0.2398 0.062 Uiso 1 1 calc R . .
H45B H 0.2226 0.6474 0.2227 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.09263(16) 0.76475(12) 0.33111(8) 0.0703(4) Uani 1 1 d . . .
Cl2 Cl 0.14955(19) 0.81885(16) 0.16405(9) 0.0869(5) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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 Ir1 C12 98.55(12) . . ?
C1 Ir1 N1 79.76(11) . . ?
C12 Ir1 N1 87.22(10) . . ?
C1 Ir1 C23 85.59(11) . . ?
C12 Ir1 C23 175.81(12) . . ?
N1 Ir1 C23 92.88(11) . . ?
C1 Ir1 N2 171.50(10) . . ?
C12 Ir1 N2 78.17(12) . . ?
N1 Ir1 N2 92.19(10) . . ?
C23 Ir1 N2 97.63(11) . . ?
C1 Ir1 P1 96.94(9) . . ?
C12 Ir1 P1 97.83(8) . . ?
N1 Ir1 P1 174.36(7) . . ?
C23 Ir1 P1 82.26(9) . . ?
N2 Ir1 P1 91.30(7) . . ?
C31 P1 C39 106.91(14) . . ?
C31 P1 C33 104.04(13) . . ?
C39 P1 C33 100.91(13) . . ?
C31 P1 Ir1 104.18(10) . . ?
C39 P1 Ir1 124.94(10) . . ?
C33 P1 Ir1 114.06(10) . . ?
C11 N1 C7 119.0(3) . . ?
C11 N1 Ir1 126.2(2) . . ?
C7 N1 Ir1 114.8(2) . . ?
C22 N2 C18 119.6(3) . . ?
C22 N2 Ir1 124.4(2) . . ?
C18 N2 Ir1 115.9(2) . . ?
C2 C1 C6 115.9(3) . . ?
C2 C1 Ir1 129.5(2) . . ?
C6 C1 Ir1 114.6(2) . . ?
C3 C2 C1 120.4(3) . . ?
F1 C3 C2 117.7(3) . . ?
F1 C3 C4 118.0(3) . . ?
C2 C3 C4 124.3(3) . . ?
C3 C4 C5 116.6(3) . . ?
C4 C5 C6 121.0(3) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 C7 122.3(3) . . ?
C1 C6 C7 116.0(3) . . ?
N1 C7 C8 119.9(3) . . ?
N1 C7 C6 114.6(3) . . ?
C8 C7 C6 125.5(3) . . ?
C9 C8 C7 120.2(3) . . ?
C10 C9 C8 119.0(3) . . ?
C11 C10 C9 119.2(3) . . ?
N1 C11 C10 122.7(3) . . ?
C13 C12 C17 116.4(3) . . ?
C13 C12 Ir1 128.5(2) . . ?
C17 C12 Ir1 115.0(2) . . ?
C14 C13 C12 120.1(3) . . ?
F2 C14 C15 118.4(3) . . ?
F2 C14 C13 118.2(3) . . ?
C15 C14 C13 123.4(4) . . ?
C16 C15 C14 117.6(3) . . ?
C15 C16 C17 120.7(4) . . ?
C16 C17 C12 121.7(3) . . ?
C16 C17 C18 122.2(3) . . ?
C12 C17 C18 116.1(3) . . ?
N2 C18 C19 119.6(3) . . ?
N2 C18 C17 114.8(3) . . ?
C19 C18 C17 125.6(3) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C21 119.6(3) . . ?
C22 C21 C20 118.2(4) . . ?
N2 C22 C21 122.7(4) . . ?
C24 C23 C32 115.4(3) . . ?
C24 C23 Ir1 125.8(2) . . ?
C32 C23 Ir1 118.5(2) . . ?
C23 C24 C25 123.1(3) . . ?
C26 C25 C24 120.9(3) . . ?
C25 C26 C27 119.8(3) . . ?
C26 C27 C28 122.5(3) . . ?
C26 C27 C32 118.5(3) . . ?
C28 C27 C32 119.0(3) . . ?
C29 C28 C27 121.2(3) . . ?
C28 C29 C30 120.6(3) . . ?
C31 C30 C29 119.8(3) . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 P1 126.4(2) . . ?
C32 C31 P1 112.2(2) . . ?
C31 C32 C27 118.2(3) . . ?
C31 C32 C23 119.6(3) . . ?
C27 C32 C23 122.2(3) . . ?
C38 C33 C34 119.2(3) . . ?
C38 C33 P1 121.8(2) . . ?
C34 C33 P1 118.9(2) . . ?
C35 C34 C33 120.3(3) . . ?
C36 C35 C34 120.0(3) . . ?
C37 C36 C35 119.8(3) . . ?
C36 C37 C38 120.4(3) . . ?
C33 C38 C37 120.3(3) . . ?
C44 C39 C40 118.6(3) . . ?
C44 C39 P1 121.8(2) . . ?
C40 C39 P1 119.6(2) . . ?
C41 C40 C39 120.8(3) . . ?
C40 C41 C42 120.2(3) . . ?
C43 C42 C41 119.9(3) . . ?
C42 C43 C44 120.2(3) . . ?
C43 C44 C39 120.2(3) . . ?
Cl2 C45 Cl1 112.1(3) . . ?
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
Ir1 C1 2.018(3) . ?
Ir1 C12 2.081(3) . ?
Ir1 N1 2.103(2) . ?
Ir1 C23 2.109(3) . ?
Ir1 N2 2.143(3) . ?
Ir1 P1 2.2425(8) . ?
P1 C31 1.823(3) . ?
P1 C39 1.826(3) . ?
P1 C33 1.825(3) . ?
N1 C11 1.349(4) . ?
N1 C7 1.362(4) . ?
N2 C22 1.349(4) . ?
N2 C18 1.356(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.369(4) . ?
C3 F1 1.366(4) . ?
C3 C4 1.376(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.400(4) . ?
C6 C7 1.454(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.379(5) . ?
C9 C10 1.376(5) . ?
C10 C11 1.373(5) . ?
C12 C13 1.403(4) . ?
C12 C17 1.415(4) . ?
C13 C14 1.380(5) . ?
C14 F2 1.376(4) . ?
C14 C15 1.379(6) . ?
C15 C16 1.370(6) . ?
C16 C17 1.399(5) . ?
C17 C18 1.472(5) . ?
C18 C19 1.397(5) . ?
C19 C20 1.374(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.379(5) . ?
C23 C24 1.381(4) . ?
C23 C32 1.441(4) . ?
C24 C25 1.415(5) . ?
C25 C26 1.363(5) . ?
C26 C27 1.415(5) . ?
C27 C28 1.416(5) . ?
C27 C32 1.428(4) . ?
C28 C29 1.361(5) . ?
C29 C30 1.412(4) . ?
C30 C31 1.374(4) . ?
C31 C32 1.424(4) . ?
C33 C38 1.383(4) . ?
C33 C34 1.397(4) . ?
C34 C35 1.386(4) . ?
C35 C36 1.386(5) . ?
C36 C37 1.379(5) . ?
C37 C38 1.386(5) . ?
C39 C44 1.397(4) . ?
C39 C40 1.402(4) . ?
C40 C41 1.376(5) . ?
C41 C42 1.391(5) . ?
C42 C43 1.380(5) . ?
C43 C44 1.395(5) . ?
C45 Cl2 1.740(5) . ?
C45 Cl1 1.753(4) . ?
