#------------------------------------------------------------------------------
#$Date: 2021-04-16 04:04:41 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561842.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_1561842
loop_
_publ_author_name
'Pinter, Piermaria'
'Schuesslbauer, Christoph'
'Watt, Fabian A.'
'Dickmann, Nicole'
'Herbst-Irmer, Regine'
'Morgenstern, Bernd'
'Gruenwald, Annette'
'Ullrich, Tobias'
'Zimmer, Michael'
'Hohloch, Stephan'
'Guldi, Dirk M.'
'Munz, Dominik'
_publ_section_title
;
 Bright Luminescent Lithium and Magnesium Carbene Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00846C
_journal_year                    2021
_chemical_formula_moiety         'C32 H41 N7, 4(C H Cl3), 2(I)'
_chemical_formula_sum            'C36 H45 Cl12 I2 N7'
_chemical_formula_weight         1254.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.486(2)
_cell_length_b                   27.199(3)
_cell_length_c                   13.881(2)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.0635
_cell_measurement_theta_min      2.2145
_cell_volume                     4714.1(11)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            106086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         1.631
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   0.7426
_exptl_transmission_factor_min   0.6888
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     1042
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0462
_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)+(0.0708P)²+20.0770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3648
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00846c2.cif
_cod_data_source_block           3
_cod_database_code               1561842
_shelx_shelxl_version_number     2018/3
_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   0.797
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
I1 I 0.94221(4) 0.72924(2) 0.750000 0.03532(17) Uani 1 2 d S T P . .
I2 I 0.08789(5) 0.54425(2) 0.250000 0.04247(18) Uani 1 2 d S T P . .
N10 N 0.2039(5) 0.4812(2) 0.750000 0.0335(13) Uani 1 2 d DS TU P . .
H10 H 0.159(5) 0.456(2) 0.750000 0.05(2) Uiso 1 2 d DS . P . .
C13 C 0.2478(4) 0.50407(18) 0.6694(4) 0.0349(11) Uani 1 1 d . U . . .
C18 C 0.2299(4) 0.49606(19) 0.5723(4) 0.0383(12) Uani 1 1 d . U . . .
C17 C 0.2847(5) 0.5238(2) 0.5045(5) 0.0492(14) Uani 1 1 d . U . . .
H17 H 0.271236 0.518355 0.437970 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3592(5) 0.5596(3) 0.5312(5) 0.0576(17) Uani 1 1 d . U . . .
C15 C 0.3764(5) 0.5673(2) 0.6285(5) 0.0516(15) Uani 1 1 d . U . . .
H15 H 0.426582 0.591524 0.648461 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3207(4) 0.53985(19) 0.6981(4) 0.0407(12) Uani 1 1 d . U . . .
C7 C 0.4216(6) 0.5878(3) 0.4541(6) 0.083(2) Uani 1 1 d D U . . .
C26 C 0.5300(11) 0.6024(7) 0.4896(12) 0.103(4) Uani 0.542(8) 1 d D U P A 2
H26A H 0.561972 0.574975 0.525147 0.155 Uiso 0.542(8) 1 calc R U P A 2
H26B H 0.575715 0.610847 0.434603 0.155 Uiso 0.542(8) 1 calc R U P A 2
H26C H 0.523395 0.630969 0.532185 0.155 Uiso 0.542(8) 1 calc R U P A 2
C27 C 0.4599(14) 0.5480(5) 0.3757(11) 0.088(4) Uani 0.542(8) 1 d D U P A 2
H27A H 0.505259 0.523313 0.406971 0.132 Uiso 0.542(8) 1 calc R U P A 2
H27B H 0.397043 0.531881 0.347519 0.132 Uiso 0.542(8) 1 calc R U P A 2
H27C H 0.500653 0.564512 0.324766 0.132 Uiso 0.542(8) 1 calc R U P A 2
C28 C 0.3565(11) 0.6214(5) 0.3992(11) 0.072(3) Uani 0.542(8) 1 d D U P A 2
H28A H 0.288631 0.605516 0.382387 0.109 Uiso 0.542(8) 1 calc R U P A 2
H28B H 0.342129 0.650902 0.437768 0.109 Uiso 0.542(8) 1 calc R U P A 2
H28C H 0.394449 0.630780 0.340186 0.109 Uiso 0.542(8) 1 calc R U P A 2
C27A C 0.4249(17) 0.6434(5) 0.4884(14) 0.088(4) Uani 0.458(8) 1 d D U P A 1
H27D H 0.351613 0.655973 0.494501 0.132 Uiso 0.458(8) 1 calc R U P A 1
H27E H 0.460998 0.645522 0.550994 0.132 Uiso 0.458(8) 1 calc R U P A 1
H27F H 0.464087 0.663180 0.441054 0.132 Uiso 0.458(8) 1 calc R U P A 1
C28A C 0.5305(11) 0.5732(6) 0.4475(14) 0.072(3) Uani 0.458(8) 1 d D U P A 1
H28D H 0.560792 0.570192 0.512387 0.087 Uiso 0.458(8) 1 calc R U P A 1
H28E H 0.535074 0.541360 0.414587 0.087 Uiso 0.458(8) 1 calc R U P A 1
H28F H 0.570895 0.597824 0.411009 0.087 Uiso 0.458(8) 1 calc R U P A 1
C26A C 0.3609(15) 0.5944(9) 0.3621(12) 0.103(4) Uani 0.458(8) 1 d D U P A 1
H26D H 0.287251 0.604522 0.376620 0.155 Uiso 0.458(8) 1 calc R U P A 1
H26E H 0.395660 0.619798 0.322893 0.155 Uiso 0.458(8) 1 calc R U P A 1
H26F H 0.359839 0.563334 0.326470 0.155 Uiso 0.458(8) 1 calc R U P A 1
N1 N 0.1560(4) 0.45880(14) 0.5422(3) 0.0355(10) Uani 1 1 d . U . . .
N3 N 0.1412(4) 0.41963(16) 0.5975(3) 0.0400(10) Uani 1 1 d . U . . .
N5 N 0.0692(4) 0.39362(16) 0.5514(3) 0.0396(11) Uani 1 1 d . U . . .
C1 C 0.0941(5) 0.45709(18) 0.4618(4) 0.0404(13) Uani 1 1 d . U . . .
H1 H 0.091034 0.480761 0.411592 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0378(5) 0.41470(19) 0.4681(4) 0.0398(13) Uani 1 1 d . U . . .
C6 C -0.0428(5) 0.3896(2) 0.4054(5) 0.0552(17) Uani 1 1 d . U . . .
H6A H -0.005670 0.373610 0.350640 0.066 Uiso 1 1 calc R U . . .
H6B H -0.092997 0.414282 0.378889 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1047(6) 0.3515(3) 0.4611(6) 0.068(2) Uani 1 1 d . U . . .
H8A H -0.155356 0.368060 0.505286 0.081 Uiso 1 1 calc R U . . .
H8B H -0.146876 0.331075 0.415786 0.081 Uiso 1 1 calc R U . . .
C10 C -0.0309(6) 0.3190(2) 0.5182(4) 0.0529(15) Uani 1 1 d . U . . .
H10A H 0.021609 0.303576 0.474210 0.063 Uiso 1 1 calc R U . . .
H10B H -0.073065 0.292472 0.548922 0.063 Uiso 1 1 calc R U . . .
C12 C 0.0283(6) 0.3477(2) 0.5952(4) 0.0491(15) Uani 1 1 d . U . . .
H12A H -0.020711 0.355477 0.649206 0.059 Uiso 1 1 calc R U . . .
H12B H 0.088489 0.327877 0.620700 0.059 Uiso 1 1 calc R U . . .
C1S C 0.427(3) 0.7250(14) 0.934(3) 0.146(8) Uani 0.12 1 d D U P B -3
H1S H 0.394332 0.745061 0.986956 0.176 Uiso 0.12 1 calc R U P B -3
Cl1 Cl 0.427(3) 0.6647(12) 0.978(3) 0.166(10) Uani 0.12 1 d D U P B -3
Cl2 Cl 0.344(2) 0.7337(11) 0.835(2) 0.138(6) Uani 0.12 1 d D U P B -3
Cl3 Cl 0.555(3) 0.7499(16) 0.919(3) 0.127(6) Uani 0.12 1 d D U P B -3
C2S C 0.2400(15) 0.7296(4) 0.7680(10) 0.088(4) Uani 0.37 1 d D U P C -4
H2S H 0.160255 0.726944 0.771550 0.105 Uiso 0.37 1 calc R U P C -4
Cl4 Cl 0.2747(10) 0.7691(4) 0.6736(8) 0.115(3) Uani 0.37 1 d D U P C -4
Cl5 Cl 0.2944(4) 0.6707(2) 0.7443(18) 0.073(2) Uani 0.37 1 d D U P C -4
Cl6 Cl 0.2894(11) 0.7512(4) 0.8796(8) 0.095(4) Uani 0.37 1 d D U P C -4
C3S C 0.7293(10) 0.6380(4) 0.7059(8) 0.048(3) Uani 0.43 1 d D U P D -1
H3S H 0.783723 0.660662 0.734534 0.057 Uiso 0.43 1 calc R U P D -1
Cl7 Cl 0.7635(3) 0.57683(12) 0.7358(7) 0.0528(18) Uani 0.43 1 d D U P D -1
Cl8 Cl 0.6025(4) 0.65184(18) 0.7556(13) 0.075(2) Uani 0.43 1 d D U P D -1
Cl9 Cl 0.7312(3) 0.64473(14) 0.5801(2) 0.0476(8) Uani 0.43 1 d D U P D -1
C4S C 0.6832(17) 0.6215(6) 0.698(2) 0.066(4) Uani 0.17 1 d D U P E -2
H4S H 0.704326 0.619190 0.628828 0.080 Uiso 0.17 1 calc R U P E -2
Cl10 Cl 0.6600(6) 0.5617(3) 0.738(2) 0.043(4) Uani 0.17 1 d D U P E -2
Cl11 Cl 0.7923(6) 0.6450(2) 0.760(2) 0.029(3) Uani 0.17 1 d D U P E -2
Cl12 Cl 0.5727(16) 0.6607(8) 0.7041(17) 0.133(6) Uani 0.17 1 d D U P E -2
C5S C 0.6660(10) 0.7890(5) 0.7598(11) 0.091(4) Uani 0.45 1 d D U P F -5
H5S H 0.715306 0.764379 0.729834 0.109 Uiso 0.45 1 calc R U P F -5
Cl13 Cl 0.5402(4) 0.7805(2) 0.7107(5) 0.103(2) Uani 0.45 1 d D U P F -5
Cl14 Cl 0.7110(3) 0.84578(15) 0.7304(8) 0.102(3) Uani 0.45 1 d D U P F -5
Cl15 Cl 0.6706(5) 0.7809(2) 0.8841(4) 0.1049(17) Uani 0.45 1 d D U P F -5
C6S C 0.7039(18) 0.7417(6) 0.9306(19) 0.119(5) Uani 0.28 1 d D U P G -6
H6S H 0.751374 0.745574 0.873064 0.142 Uiso 0.28 1 calc R U P G -6
Cl16 Cl 0.7197(8) 0.6808(4) 0.9677(11) 0.130(4) Uani 0.28 1 d D U P G -6
Cl17 Cl 0.7518(8) 0.7832(5) 1.0155(9) 0.127(4) Uani 0.28 1 d D U P G -6
Cl18 Cl 0.5755(10) 0.7591(6) 0.8921(12) 0.116(4) Uani 0.28 1 d D U P G -6
C7S C 0.234(3) 0.7440(8) 0.7035(18) 0.099(5) Uani 0.18 1 d D U P H -7
H7S H 0.158273 0.732185 0.699845 0.118 Uiso 0.18 1 calc R U P H -7
Cl19 Cl 0.290(3) 0.7429(11) 0.5868(15) 0.096(6) Uani 0.18 1 d D U P H -7
Cl20 Cl 0.3070(14) 0.7039(7) 0.7777(13) 0.123(4) Uani 0.18 1 d D U P H -7
Cl21 Cl 0.2345(10) 0.8050(4) 0.747(3) 0.114(4) Uani 0.18 1 d D U P H -7
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
H10 N10 C13 126.5(3) . 6_557 ?
H10 N10 C13 126.5(3) . . ?
C13 N10 C13 107.0(6) 6_557 . ?
C18 C13 C14 119.7(5) . . ?
C18 C13 N10 130.5(5) . . ?
C14 C13 N10 109.9(5) . . ?
C13 C18 C17 119.7(5) . . ?
C13 C18 N1 120.0(5) . . ?
C17 C18 N1 120.3(5) . . ?
C18 C17 C16 121.8(6) . . ?
C15 C16 C17 118.0(6) . . ?
C15 C16 C7 121.8(6) . . ?
C17 C16 C7 120.2(6) . . ?
C16 C15 C14 120.9(6) . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 C14 106.6(3) . 6_557 ?
C15 C14 C14 133.4(4) . 6_557 ?
C28 C7 C26 121.1(10) . . ?
C28A C7 C26A 117.7(12) . . ?
C28A C7 C16 113.1(9) . . ?
C28 C7 C16 113.6(8) . . ?
C26 C7 C16 111.4(8) . . ?
C26A C7 C16 113.5(9) . . ?
C28A C7 C27A 105.2(11) . . ?
C26A C7 C27A 98.9(12) . . ?
C16 C7 C27A 106.3(9) . . ?
C28 C7 C27 103.7(9) . . ?
C26 C7 C27 97.6(10) . . ?
C16 C7 C27 106.6(7) . . ?
N3 N1 C1 111.7(4) . . ?
N3 N1 C18 119.3(4) . . ?
C1 N1 C18 129.1(4) . . ?
N5 N3 N1 104.3(4) . . ?
N3 N5 C3 112.9(5) . . ?
N3 N5 C12 119.4(4) . . ?
C3 N5 C12 127.6(5) . . ?
C3 C1 N1 105.8(5) . . ?
N5 C3 C1 105.4(5) . . ?
N5 C3 C6 120.0(5) . . ?
C1 C3 C6 134.6(5) . . ?
C3 C6 C8 111.2(5) . . ?
C10 C8 C6 111.1(6) . . ?
C8 C10 C12 111.7(5) . . ?
N5 C12 C10 108.2(5) . . ?
Cl3 C1S Cl1 114(2) . . ?
Cl3 C1S Cl2 113.1(19) . . ?
Cl1 C1S Cl2 113.6(19) . . ?
Cl4 C2S Cl6 111.4(10) . . ?
Cl4 C2S Cl5 108.8(11) . . ?
Cl6 C2S Cl5 109.2(11) . . ?
Cl9 C3S Cl8 112.2(9) . . ?
Cl9 C3S Cl7 109.2(7) . . ?
Cl8 C3S Cl7 109.0(6) . . ?
Cl11 C4S Cl12 111.9(14) . . ?
Cl11 C4S Cl10 108.4(11) . . ?
Cl12 C4S Cl10 115.0(14) . . ?
Cl14 C5S Cl13 109.2(7) . . ?
Cl14 C5S Cl15 110.1(9) . . ?
Cl13 C5S Cl15 113.8(8) . . ?
Cl17 C6S Cl16 112.1(15) . . ?
Cl17 C6S Cl18 110.2(12) . . ?
Cl16 C6S Cl18 116.7(13) . . ?
Cl20 C7S Cl19 108.9(16) . . ?
Cl20 C7S Cl21 112.4(15) . . ?
Cl19 C7S Cl21 109.2(18) . . ?
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
N10 H10 0.88(2) . ?
N10 C13 1.391(6) 6_557 ?
N10 C13 1.391(6) . ?
C13 C18 1.384(7) . ?
C13 C14 1.391(8) . ?
C18 C17 1.389(8) . ?
C18 N1 1.433(7) . ?
C17 C16 1.395(9) . ?
C16 C15 1.384(10) . ?
C16 C7 1.531(9) . ?
C15 C14 1.406(8) . ?
C14 C14 1.440(11) 6_557 ?
C7 C28A 1.420(12) . ?
C7 C28 1.441(12) . ?
C7 C26 1.494(13) . ?
C7 C26A 1.496(13) . ?
C7 C27A 1.586(13) . ?
C7 C27 1.608(12) . ?
N1 N3 1.326(6) . ?
N1 C1 1.358(7) . ?
N3 N5 1.311(6) . ?
N5 C3 1.349(7) . ?
N5 C12 1.481(7) . ?
C1 C3 1.353(8) . ?
C3 C6 1.496(8) . ?
C6 C8 1.507(10) . ?
C8 C10 1.502(10) . ?
C10 C12 1.515(8) . ?
C1S Cl3 1.749(16) . ?
C1S Cl1 1.750(15) . ?
C1S Cl2 1.752(16) . ?
C2S Cl4 1.749(13) . ?
C2S Cl6 1.768(13) . ?
C2S Cl5 1.770(12) . ?
C3S Cl9 1.755(10) . ?
C3S Cl8 1.767(11) . ?
C3S Cl7 1.768(10) . ?
C4S Cl11 1.730(15) . ?
C4S Cl12 1.745(15) . ?
C4S Cl10 1.746(15) . ?
C5S Cl14 1.693(11) . ?
C5S Cl13 1.728(11) . ?
C5S Cl15 1.740(14) . ?
C6S Cl17 1.737(14) . ?
C6S Cl16 1.745(14) . ?
C6S Cl18 1.756(14) . ?
C7S Cl20 1.755(15) . ?
C7S Cl19 1.763(15) . ?
C7S Cl21 1.766(15) . ?
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
N10 H10 I2 0.88(2) 3.08(7) 3.709(7) 130(7) 5_566 yes
N10 H10 N3 0.88(2) 2.351(19) 2.811(6) 112.8(15) . yes
C1 H1 I2 0.95 2.83 3.778(5) 174.6 . yes
