#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:52:08 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127424.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_7127424
loop_
_publ_author_name
'Mayorga-Burrezo, Paula'
'Sporer, Christian'
'de Sousa, J. Alejandro'
'Capra, Nicola'
'Wurst, Klaus'
'Crivillers, Núria'
'Veciana, Jaume'
'Rovira, Concepció'
_publ_section_title
;
 Electrocatalytic oxidative Z/E isomerization of a stilbene favoured by
 the presence of an electroactive persistent radical.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14211
_journal_page_last               14214
_journal_paper_doi               10.1039/d0cc04973e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C41 H36 Cl14 K N O6, 0.5 C H2 Cl2'
_chemical_formula_sum            'C41.5 H37 Cl15 K N O6'
_chemical_formula_weight         1216.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2020-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.788(6)
_cell_angle_beta                 105.517(7)
_cell_angle_gamma                113.557(7)
_cell_formula_units_Z            2
_cell_length_a                   11.6030(10)
_cell_length_b                   13.398(2)
_cell_length_c                   19.749(3)
_cell_measurement_reflns_used    109792
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      1.0
_cell_volume                     2686.3(6)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11404
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        22.335
_diffrn_reflns_theta_max         22.335
_diffrn_reflns_theta_min         1.674
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0846
_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)+(0.0349P)²+8.9656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4182
_reflns_number_total             6562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04973e2.cif
_cod_data_source_block           crown
_cod_depositor_comments          'Adding full bibliography for 7127424.cif.'
_cod_original_formula_sum        'C41.50 H37 Cl15 K N O6'
_cod_database_code               7127424
_shelx_shelxl_version_number     2014/7
_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   0.842
_shelx_estimated_absorpt_t_max   0.949
loop_
_space_group_symop_operation_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_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
K1 K 0.43227(19) 0.55478(15) 0.18877(11) 0.0667(6) Uani 1 1 d . . . . .
N1 N -0.2002(9) 0.4995(8) 0.5354(6) 0.098(3) Uani 1 1 d . . . . .
O1 O 0.4056(6) 0.5924(6) 0.0496(4) 0.0819(19) Uani 1 1 d . . . . .
O2 O 0.4940(6) 0.7694(5) 0.1561(5) 0.081(2) Uani 1 1 d . . . . .
O3 O 0.5857(6) 0.7360(6) 0.2920(5) 0.093(2) Uani 1 1 d . . . . .
O4 O 0.4790(7) 0.5186(7) 0.3291(4) 0.099(2) Uani 1 1 d . . . . .
O5 O 0.3667(7) 0.3408(5) 0.2216(5) 0.085(2) Uani 1 1 d . . . . .
O6 O 0.2940(6) 0.3751(5) 0.0827(4) 0.0802(19) Uani 1 1 d . . . . .
Cl1 Cl 0.1033(2) 0.42521(19) 0.20753(18) 0.1000(10) Uani 1 1 d . . . . .
Cl2 Cl 0.2304(2) 0.67253(18) 0.20116(16) 0.0859(9) Uani 1 1 d . . . . .
Cl3 Cl -0.24242(19) 0.68355(16) 0.17580(13) 0.0633(6) Uani 1 1 d . . . . .
Cl4 Cl -0.35291(19) 0.44124(17) 0.19862(14) 0.0693(7) Uani 1 1 d . . . . .
Cl5 Cl 0.3141(2) 0.9774(2) 0.29148(15) 0.0851(8) Uani 1 1 d . . . . .
Cl6 Cl 0.4988(2) 1.1254(2) 0.2135(2) 0.1167(12) Uani 1 1 d . . . . .
Cl7 Cl 0.4477(4) 1.0690(3) 0.0550(2) 0.1469(15) Uani 1 1 d . . . . .
Cl8 Cl 0.2031(3) 0.8608(3) -0.03019(17) 0.1184(11) Uani 1 1 d . . . . .
Cl9 Cl 0.0041(3) 0.7178(2) 0.04245(15) 0.0934(9) Uani 1 1 d . . . . .
Cl10 Cl 0.0664(3) 0.74864(18) 0.35171(13) 0.0786(7) Uani 1 1 d . . . . .
Cl11 Cl -0.0276(3) 0.8794(2) 0.43605(15) 0.1013(9) Uani 1 1 d . . . . .
Cl12 Cl -0.0799(3) 1.0764(2) 0.37755(16) 0.1018(10) Uani 1 1 d . . . . .
Cl13 Cl -0.0664(3) 1.1245(2) 0.22713(17) 0.0960(9) Uani 1 1 d . . . . .
Cl14 Cl -0.0246(2) 0.96983(19) 0.13028(13) 0.0738(7) Uani 1 1 d . . . . .
C1 C -0.1962(8) 0.2964(7) 0.2812(6) 0.074(3) Uani 1 1 d . . . . .
H1 H -0.2255 0.2199 0.2804 0.089 Uiso 1 1 calc R U . . .
C2 C -0.1666(8) 0.3310(7) 0.2209(6) 0.071(3) Uani 1 1 d . . . . .
H2 H -0.1790 0.2779 0.1848 0.085 Uiso 1 1 calc R U . . .
C3 C -0.1162(8) 0.4469(6) 0.2092(5) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.0113(7) 0.5012(7) 0.2026(5) 0.063(3) Uani 1 1 d . . . . .
C5 C 0.0656(7) 0.6120(6) 0.1987(5) 0.055(2) Uani 1 1 d . . . . .
C6 C -0.0034(7) 0.6785(6) 0.1956(4) 0.050(2) Uani 1 1 d . . . . .
C7 C -0.1372(7) 0.6179(6) 0.1928(4) 0.047(2) Uani 1 1 d . . . . .
C8 C -0.1888(7) 0.5083(6) 0.2003(4) 0.051(2) Uani 1 1 d . . . . .
C9 C 0.0557(7) 0.7965(6) 0.1995(4) 0.046(2) Uani 1 1 d . . . . .
C10 C 0.1548(7) 0.8559(6) 0.1648(5) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.2724(8) 0.9491(6) 0.2019(5) 0.061(3) Uani 1 1 d . . . . .
C12 C 0.3590(8) 1.0124(7) 0.1680(7) 0.069(3) Uani 1 1 d . . . . .
C13 C 0.3382(10) 0.9876(8) 0.0968(7) 0.078(3) Uani 1 1 d . . . . .
C14 C 0.2328(10) 0.8945(9) 0.0583(5) 0.071(3) Uani 1 1 d . . . . .
C15 C 0.1412(8) 0.8298(7) 0.0932(6) 0.062(2) Uani 1 1 d . . . . .
C16 C 0.0227(7) 0.8632(6) 0.2428(4) 0.0427(19) Uani 1 1 d . . . . .
C17 C 0.0168(8) 0.8447(6) 0.3114(5) 0.053(2) Uani 1 1 d . . . . .
C18 C -0.0189(8) 0.9070(7) 0.3518(5) 0.065(2) Uani 1 1 d . . . . .
C19 C -0.0413(8) 0.9955(7) 0.3255(6) 0.068(3) Uani 1 1 d . . . . .
C20 C -0.0343(8) 1.0166(7) 0.2586(6) 0.063(2) Uani 1 1 d . . . . .
C21 C -0.0088(7) 0.9507(6) 0.2159(5) 0.055(2) Uani 1 1 d . . . . .
C22 C -0.1931(8) 0.3503(8) 0.3466(6) 0.067(3) Uani 1 1 d . . . . .
C23 C -0.1301(9) 0.4645(8) 0.3681(6) 0.080(3) Uani 1 1 d . . . . .
H23 H -0.0848 0.5098 0.3392 0.096 Uiso 1 1 calc R U . . .
C24 C -0.1317(9) 0.5132(9) 0.4301(6) 0.082(3) Uani 1 1 d . . . . .
H24 H -0.0883 0.5901 0.4415 0.098 Uiso 1 1 calc R U . . .
C25 C -0.1952(9) 0.4523(10) 0.4756(6) 0.080(3) Uani 1 1 d . . . . .
C26 C -0.2544(10) 0.3369(10) 0.4549(7) 0.091(3) Uani 1 1 d . . . . .
H26 H -0.2963 0.2907 0.4846 0.110 Uiso 1 1 calc R U . . .
C27 C -0.2528(9) 0.2914(8) 0.3944(7) 0.085(3) Uani 1 1 d . . . . .
H27 H -0.2948 0.2144 0.3837 0.102 Uiso 1 1 calc R U . . .
C28 C -0.1348(11) 0.6184(9) 0.5550(6) 0.107(4) Uani 1 1 d . . . . .
H28A H -0.1389 0.6373 0.6016 0.161 Uiso 1 1 calc R U . . .
H28B H -0.1785 0.6527 0.5206 0.161 Uiso 1 1 calc R U . . .
H28C H -0.0434 0.6445 0.5558 0.161 Uiso 1 1 calc R U . . .
C29 C -0.2613(13) 0.4350(11) 0.5821(7) 0.136(5) Uani 1 1 d . . . . .
H29A H -0.2541 0.4825 0.6220 0.204 Uiso 1 1 calc R U . . .
H29B H -0.2183 0.3873 0.5992 0.204 Uiso 1 1 calc R U . . .
H29C H -0.3535 0.3906 0.5573 0.204 Uiso 1 1 calc R U . . .
C30 C 0.3899(11) 0.6898(10) 0.0362(6) 0.100(4) Uani 1 1 d . . . . .
H30A H 0.3060 0.6833 0.0420 0.119 Uiso 1 1 calc R U . . .
H30B H 0.3888 0.7023 -0.0127 0.119 Uiso 1 1 calc R U . . .
C31 C 0.4994(11) 0.7825(9) 0.0859(8) 0.104(4) Uani 1 1 d . . . . .
H31A H 0.5834 0.7859 0.0821 0.125 Uiso 1 1 calc R U . . .
H31B H 0.4939 0.8515 0.0739 0.125 Uiso 1 1 calc R U . . .
C32 C 0.5949(11) 0.8562(8) 0.2058(8) 0.103(4) Uani 1 1 d . . . . .
H32A H 0.5906 0.9259 0.1945 0.123 Uiso 1 1 calc R U . . .
H32B H 0.6808 0.8605 0.2048 0.123 Uiso 1 1 calc R U . . .
C33 C 0.5790(10) 0.8368(10) 0.2769(8) 0.110(4) Uani 1 1 d . . . . .
H33A H 0.6487 0.8969 0.3127 0.132 Uiso 1 1 calc R U . . .
H33B H 0.4938 0.8340 0.2781 0.132 Uiso 1 1 calc R U . . .
C34 C 0.5812(12) 0.7137(12) 0.3611(8) 0.122(5) Uani 1 1 d . . . . .
H34A H 0.4981 0.7095 0.3669 0.146 Uiso 1 1 calc R U . . .
H34B H 0.6537 0.7736 0.3960 0.146 Uiso 1 1 calc R U . . .
C35 C 0.5919(13) 0.6082(13) 0.3739(7) 0.120(4) Uani 1 1 d . . . . .
H35A H 0.6714 0.6103 0.3644 0.144 Uiso 1 1 calc R U . . .
H35B H 0.5994 0.5980 0.4237 0.144 Uiso 1 1 calc R U . . .
C36 C 0.4775(13) 0.4127(12) 0.3402(7) 0.110(4) Uani 1 1 d . . . . .
H36A H 0.4797 0.4012 0.3894 0.132 Uiso 1 1 calc R U . . .
H36B H 0.5563 0.4099 0.3326 0.132 Uiso 1 1 calc R U . . .
C37 C 0.3609(12) 0.3260(10) 0.2923(8) 0.104(4) Uani 1 1 d . . . . .
H37A H 0.3584 0.2540 0.3026 0.125 Uiso 1 1 calc R U . . .
H37B H 0.2814 0.3300 0.2981 0.125 Uiso 1 1 calc R U . . .
C38 C 0.2642(11) 0.2577(9) 0.1705(8) 0.101(4) Uani 1 1 d . . . . .
H38A H 0.1804 0.2613 0.1677 0.121 Uiso 1 1 calc R U . . .
H38B H 0.2581 0.1857 0.1833 0.121 Uiso 1 1 calc R U . . .
C39 C 0.2905(10) 0.2719(8) 0.1004(7) 0.101(4) Uani 1 1 d . . . . .
H39A H 0.3749 0.2694 0.1032 0.122 Uiso 1 1 calc R U . . .
H39B H 0.2209 0.2127 0.0640 0.122 Uiso 1 1 calc R U . . .
C40 C 0.3278(11) 0.3992(10) 0.0201(7) 0.101(4) Uani 1 1 d . . . . .
H40A H 0.2710 0.3376 -0.0178 0.122 Uiso 1 1 calc R U . . .
H40B H 0.4193 0.4107 0.0274 0.122 Uiso 1 1 calc R U . . .
C41 C 0.3113(11) 0.5005(11) -0.0005(6) 0.109(4) Uani 1 1 d . . . . .
H41A H 0.3226 0.5122 -0.0476 0.131 Uiso 1 1 calc R U . . .
H41B H 0.2224 0.4918 -0.0027 0.131 Uiso 1 1 calc R U . . .
C42 C 0.344(2) 1.032(2) 0.4874(16) 0.121(10) Uani 0.5 1 d . . P . .
H42A H 0.3367 1.0301 0.5357 0.145 Uiso 0.5 1 calc R U P . .
H42B H 0.2768 0.9635 0.4578 0.145 Uiso 0.5 1 calc R U P . .
Cl15 Cl 0.477(2) 1.0470(12) 0.4872(9) 0.306(10) Uani 0.5 1 d . . P . .
Cl16 Cl 0.3286(18) 1.1317(15) 0.4569(9) 0.316(8) Uani 0.5 1 d . . P . .
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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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
O1 K1 O4 175.4(2) . . ?
O1 K1 O3 116.7(3) . . ?
O4 K1 O3 62.3(3) . . ?
O1 K1 O6 61.7(2) . . ?
O4 K1 O6 119.0(3) . . ?
O3 K1 O6 176.0(2) . . ?
O1 K1 O5 119.7(3) . . ?
O4 K1 O5 60.2(3) . . ?
O3 K1 O5 121.5(3) . . ?
O6 K1 O5 59.1(2) . . ?
O1 K1 O2 60.5(2) . . ?
O4 K1 O2 119.6(3) . . ?
O3 K1 O2 58.5(3) . . ?
O6 K1 O2 120.9(3) . . ?
O5 K1 O2 179.00(19) . . ?
O1 K1 Cl2 90.79(15) . . ?
O4 K1 Cl2 93.13(16) . . ?
O3 K1 Cl2 74.96(15) . . ?
O6 K1 Cl2 108.40(14) . . ?
O5 K1 Cl2 117.52(15) . . ?
O2 K1 Cl2 61.49(13) . . ?
O1 K1 Cl4 96.02(15) . 1_655 ?
O4 K1 Cl4 79.97(16) . 1_655 ?
O3 K1 Cl4 99.93(16) . 1_655 ?
O6 K1 Cl4 76.91(14) . 1_655 ?
O5 K1 Cl4 60.63(13) . 1_655 ?
O2 K1 Cl4 120.37(14) . 1_655 ?
Cl2 K1 Cl4 172.85(10) . 1_655 ?
O1 K1 Cl3 74.13(14) . 1_655 ?
O4 K1 Cl3 101.58(16) . 1_655 ?
O3 K1 Cl3 69.05(15) . 1_655 ?
O6 K1 Cl3 107.01(15) . 1_655 ?
O5 K1 Cl3 112.97(14) . 1_655 ?
O2 K1 Cl3 68.02(13) . 1_655 ?
Cl2 K1 Cl3 128.06(7) . 1_655 ?
Cl4 K1 Cl3 52.55(5) 1_655 1_655 ?
O1 K1 Cl1 107.43(15) . . ?
O4 K1 Cl1 76.88(16) . . ?
O3 K1 Cl1 109.58(16) . . ?
O6 K1 Cl1 74.36(15) . . ?
O5 K1 Cl1 66.82(14) . . ?
O2 K1 Cl1 112.18(14) . . ?
Cl2 K1 Cl1 51.76(6) . . ?
Cl4 K1 Cl1 127.37(7) 1_655 . ?
Cl3 K1 Cl1 178.35(10) 1_655 . ?
C25 N1 C29 121.1(10) . . ?
C25 N1 C28 120.4(9) . . ?
C29 N1 C28 118.4(11) . . ?
C30 O1 C41 112.9(9) . . ?
C30 O1 K1 113.4(6) . . ?
C41 O1 K1 113.9(6) . . ?
C32 O2 C31 112.5(9) . . ?
C32 O2 K1 118.3(7) . . ?
C31 O2 K1 114.7(6) . . ?
C34 O3 C33 113.2(10) . . ?
C34 O3 K1 113.7(7) . . ?
C33 O3 K1 117.4(7) . . ?
C35 O4 C36 114.3(10) . . ?
C35 O4 K1 111.3(7) . . ?
C36 O4 K1 114.2(7) . . ?
C38 O5 C37 113.4(9) . . ?
C38 O5 K1 116.1(6) . . ?
C37 O5 K1 115.9(6) . . ?
C40 O6 C39 112.2(9) . . ?
C40 O6 K1 111.5(6) . . ?
C39 O6 K1 117.7(6) . . ?
C4 Cl1 K1 119.3(3) . . ?
C5 Cl2 K1 129.7(3) . . ?
C7 Cl3 K1 121.5(3) . 1_455 ?
C8 Cl4 K1 126.9(3) . 1_455 ?
C2 C1 C22 134.9(9) . . ?
C2 C1 H1 112.6 . . ?
C22 C1 H1 112.6 . . ?
C1 C2 C3 123.6(9) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C8 C3 C4 115.2(7) . . ?
C8 C3 C2 124.2(7) . . ?
C4 C3 C2 120.6(7) . . ?
C5 C4 C3 121.7(7) . . ?
C5 C4 Cl1 120.9(6) . . ?
C3 C4 Cl1 117.2(6) . . ?
C4 C5 C6 123.6(7) . . ?
C4 C5 Cl2 117.3(6) . . ?
C6 C5 Cl2 119.1(6) . . ?
C5 C6 C7 112.9(7) . . ?
C5 C6 C9 124.3(7) . . ?
C7 C6 C9 122.6(7) . . ?
C8 C7 C6 123.0(7) . . ?
C8 C7 Cl3 118.2(6) . . ?
C6 C7 Cl3 118.8(6) . . ?
C7 C8 C3 122.8(7) . . ?
C7 C8 Cl4 120.0(6) . . ?
C3 C8 Cl4 117.2(6) . . ?
C6 C9 C16 120.0(6) . . ?
C6 C9 C10 123.6(7) . . ?
C16 C9 C10 116.3(6) . . ?
C15 C10 C11 114.8(7) . . ?
C15 C10 C9 123.8(7) . . ?
C11 C10 C9 121.4(8) . . ?
C12 C11 C10 121.8(9) . . ?
C12 C11 Cl5 118.2(7) . . ?
C10 C11 Cl5 119.8(6) . . ?
C11 C12 C13 121.5(8) . . ?
C11 C12 Cl6 120.9(9) . . ?
C13 C12 Cl6 117.6(8) . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 Cl7 118.8(10) . . ?
C12 C13 Cl7 120.7(9) . . ?
C13 C14 C15 118.0(9) . . ?
C13 C14 Cl8 122.0(8) . . ?
C15 C14 Cl8 119.8(9) . . ?
C10 C15 C14 123.2(8) . . ?
C10 C15 Cl9 119.5(6) . . ?
C14 C15 Cl9 117.2(8) . . ?
C17 C16 C21 116.4(7) . . ?
C17 C16 C9 122.6(7) . . ?
C21 C16 C9 121.0(7) . . ?
C18 C17 C16 122.2(8) . . ?
C18 C17 Cl10 117.5(7) . . ?
C16 C17 Cl10 120.1(6) . . ?
C19 C18 C17 119.7(8) . . ?
C19 C18 Cl11 119.8(7) . . ?
C17 C18 Cl11 120.5(7) . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 Cl12 121.2(8) . . ?
C18 C19 Cl12 119.5(8) . . ?
C19 C20 C21 121.7(8) . . ?
C19 C20 Cl13 118.0(7) . . ?
C21 C20 Cl13 120.3(8) . . ?
C20 C21 C16 120.5(8) . . ?
C20 C21 Cl14 118.9(7) . . ?
C16 C21 Cl14 120.5(6) . . ?
C27 C22 C23 113.6(10) . . ?
C27 C22 C1 122.0(10) . . ?
C23 C22 C1 124.4(9) . . ?
C24 C23 C22 122.8(10) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C25 C24 C23 122.1(10) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
N1 C25 C24 122.5(11) . . ?
N1 C25 C26 122.7(10) . . ?
C24 C25 C26 114.8(11) . . ?
C27 C26 C25 122.2(10) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C22 124.5(10) . . ?
C26 C27 H27 117.8 . . ?
C22 C27 H27 117.8 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 109.2(9) . . ?
O1 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
O1 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
O2 C31 C30 109.9(9) . . ?
O2 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
O2 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O2 C32 C33 108.5(9) . . ?
O2 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O2 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O3 C33 C32 108.8(10) . . ?
O3 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
O3 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O3 C34 C35 110.3(10) . . ?
O3 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
O3 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
O4 C35 C34 110.3(11) . . ?
O4 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
O4 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
O4 C36 C37 111.1(10) . . ?
O4 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
O4 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
O5 C37 C36 107.7(9) . . ?
O5 C37 H37A 110.2 . . ?
C36 C37 H37A 110.2 . . ?
O5 C37 H37B 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
O5 C38 C39 108.8(9) . . ?
O5 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
O5 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O6 C39 C38 108.2(9) . . ?
O6 C39 H39A 110.1 . . ?
C38 C39 H39A 110.1 . . ?
O6 C39 H39B 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O6 C40 C41 109.2(10) . . ?
O6 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
O6 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O1 C41 C40 109.8(9) . . ?
O1 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
O1 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
Cl15 C42 Cl16 104.5(16) . . ?
Cl15 C42 H42A 110.9 . . ?
Cl16 C42 H42A 110.9 . . ?
Cl15 C42 H42B 110.9 . . ?
Cl16 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C42 Cl15 Cl15 117(2) . 2_676 ?
C42 Cl15 Cl16 38.5(12) . . ?
Cl15 Cl15 Cl16 156(2) 2_676 . ?
C42 Cl16 Cl15 37.0(10) . . ?
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
K1 O1 2.758(7) . ?
K1 O4 2.767(8) . ?
K1 O3 2.772(7) . ?
K1 O6 2.780(7) . ?
K1 O5 2.791(6) . ?
K1 O2 2.801(7) . ?
K1 Cl2 3.360(3) . ?
K1 Cl4 3.368(3) 1_655 ?
K1 Cl3 3.551(3) 1_655 ?
K1 Cl1 3.633(3) . ?
N1 C25 1.360(13) . ?
N1 C29 1.407(13) . ?
N1 C28 1.457(12) . ?
O1 C30 1.406(11) . ?
O1 C41 1.416(11) . ?
O2 C32 1.398(12) . ?
O2 C31 1.415(13) . ?
O3 C34 1.412(14) . ?
O3 C33 1.415(12) . ?
O4 C35 1.426(13) . ?
O4 C36 1.432(12) . ?
O5 C38 1.394(12) . ?
O5 C37 1.429(13) . ?
O6 C40 1.398(12) . ?
O6 C39 1.418(11) . ?
Cl1 C4 1.733(7) . ?
Cl2 C5 1.740(7) . ?
Cl3 C7 1.739(7) . ?
Cl3 K1 3.551(3) 1_455 ?
Cl4 C8 1.741(7) . ?
Cl4 K1 3.368(3) 1_455 ?
Cl5 C11 1.699(10) . ?
Cl6 C12 1.718(9) . ?
Cl7 C13 1.721(9) . ?
Cl8 C14 1.706(10) . ?
Cl9 C15 1.727(9) . ?
Cl10 C17 1.731(8) . ?
Cl11 C18 1.730(9) . ?
Cl12 C19 1.742(9) . ?
Cl13 C20 1.717(9) . ?
Cl14 C21 1.687(9) . ?
C1 C2 1.364(13) . ?
C1 C22 1.455(13) . ?
C1 H1 0.9400 . ?
C2 C3 1.471(11) . ?
C2 H2 0.9400 . ?
C3 C8 1.378(10) . ?
C3 C4 1.407(10) . ?
C4 C5 1.373(10) . ?
C5 C6 1.408(10) . ?
C6 C7 1.420(10) . ?
C6 C9 1.442(10) . ?
C7 C8 1.373(10) . ?
C9 C16 1.449(10) . ?
C9 C10 1.459(10) . ?
C10 C15 1.405(11) . ?
C10 C11 1.427(11) . ?
C11 C12 1.367(12) . ?
C12 C13 1.374(13) . ?
C13 C14 1.374(13) . ?
C14 C15 1.423(12) . ?
C16 C17 1.396(11) . ?
C16 C21 1.430(10) . ?
C17 C18 1.393(11) . ?
C18 C19 1.390(12) . ?
C19 C20 1.373(12) . ?
C20 C21 1.378(11) . ?
C22 C27 1.388(13) . ?
C22 C23 1.406(12) . ?
C23 C24 1.389(13) . ?
C23 H23 0.9400 . ?
C24 C25 1.381(13) . ?
C24 H24 0.9400 . ?
C25 C26 1.419(14) . ?
C26 C27 1.342(13) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.469(14) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.478(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.487(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.450(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.493(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.492(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 Cl15 1.48(3) . ?
C42 Cl16 1.53(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
Cl15 Cl15 1.59(3) 2_676 ?
Cl15 Cl16 2.38(3) . ?
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
C22 C1 C2 C3 1.3(16) . . . . ?
C1 C2 C3 C8 -68.3(13) . . . . ?
C1 C2 C3 C4 115.0(10) . . . . ?
C8 C3 C4 C5 9.6(13) . . . . ?
C2 C3 C4 C5 -173.4(9) . . . . ?
C8 C3 C4 Cl1 -176.0(7) . . . . ?
C2 C3 C4 Cl1 1.0(13) . . . . ?
K1 Cl1 C4 C5 -6.4(10) . . . . ?
K1 Cl1 C4 C3 179.1(6) . . . . ?
C3 C4 C5 C6 -4.9(14) . . . . ?
Cl1 C4 C5 C6 -179.1(7) . . . . ?
C3 C4 C5 Cl2 172.7(7) . . . . ?
Cl1 C4 C5 Cl2 -1.5(11) . . . . ?
K1 Cl2 C5 C4 10.7(9) . . . . ?
K1 Cl2 C5 C6 -171.7(5) . . . . ?
C4 C5 C6 C7 -3.4(12) . . . . ?
Cl2 C5 C6 C7 179.1(6) . . . . ?
C4 C5 C6 C9 172.7(8) . . . . ?
Cl2 C5 C6 C9 -4.8(12) . . . . ?
C5 C6 C7 C8 6.8(12) . . . . ?
C9 C6 C7 C8 -169.4(8) . . . . ?
C5 C6 C7 Cl3 -170.7(6) . . . . ?
C9 C6 C7 Cl3 13.1(11) . . . . ?
K1 Cl3 C7 C8 10.3(8) 1_455 . . . ?
K1 Cl3 C7 C6 -172.1(5) 1_455 . . . ?
C6 C7 C8 C3 -2.0(13) . . . . ?
Cl3 C7 C8 C3 175.5(7) . . . . ?
C6 C7 C8 Cl4 178.3(6) . . . . ?
Cl3 C7 C8 Cl4 -4.2(10) . . . . ?
C4 C3 C8 C7 -6.3(13) . . . . ?
C2 C3 C8 C7 176.8(9) . . . . ?
C4 C3 C8 Cl4 173.5(7) . . . . ?
C2 C3 C8 Cl4 -3.4(13) . . . . ?
K1 Cl4 C8 C7 -4.3(9) 1_455 . . . ?
K1 Cl4 C8 C3 175.9(5) 1_455 . . . ?
C5 C6 C9 C16 -136.7(8) . . . . ?
C7 C6 C9 C16 39.0(11) . . . . ?
C5 C6 C9 C10 39.8(12) . . . . ?
C7 C6 C9 C10 -144.4(8) . . . . ?
C6 C9 C10 C15 49.9(11) . . . . ?
C16 C9 C10 C15 -133.5(8) . . . . ?
C6 C9 C10 C11 -132.6(8) . . . . ?
C16 C9 C10 C11 44.1(10) . . . . ?
C15 C10 C11 C12 5.0(11) . . . . ?
C9 C10 C11 C12 -172.7(7) . . . . ?
C15 C10 C11 Cl5 -169.9(6) . . . . ?
C9 C10 C11 Cl5 12.4(10) . . . . ?
C10 C11 C12 C13 -1.6(13) . . . . ?
Cl5 C11 C12 C13 173.3(7) . . . . ?
C10 C11 C12 Cl6 179.0(6) . . . . ?
Cl5 C11 C12 Cl6 -6.0(10) . . . . ?
C11 C12 C13 C14 -3.5(14) . . . . ?
Cl6 C12 C13 C14 175.9(7) . . . . ?
C11 C12 C13 Cl7 179.4(6) . . . . ?
Cl6 C12 C13 Cl7 -1.2(11) . . . . ?
C12 C13 C14 C15 4.6(13) . . . . ?
Cl7 C13 C14 C15 -178.2(6) . . . . ?
C12 C13 C14 Cl8 179.8(7) . . . . ?
Cl7 C13 C14 Cl8 -3.1(11) . . . . ?
C11 C10 C15 C14 -3.7(11) . . . . ?
C9 C10 C15 C14 174.0(7) . . . . ?
C11 C10 C15 Cl9 179.3(6) . . . . ?
C9 C10 C15 Cl9 -3.1(11) . . . . ?
C13 C14 C15 C10 -0.9(12) . . . . ?
Cl8 C14 C15 C10 -176.2(6) . . . . ?
C13 C14 C15 Cl9 176.1(7) . . . . ?
Cl8 C14 C15 Cl9 0.9(9) . . . . ?
C6 C9 C16 C17 44.9(11) . . . . ?
C10 C9 C16 C17 -131.9(8) . . . . ?
C6 C9 C16 C21 -133.7(8) . . . . ?
C10 C9 C16 C21 49.5(10) . . . . ?
C21 C16 C17 C18 0.6(11) . . . . ?
C9 C16 C17 C18 -178.0(7) . . . . ?
C21 C16 C17 Cl10 -174.6(5) . . . . ?
C9 C16 C17 Cl10 6.8(10) . . . . ?
C16 C17 C18 C19 -4.4(12) . . . . ?
Cl10 C17 C18 C19 170.9(7) . . . . ?
C16 C17 C18 Cl11 178.8(6) . . . . ?
Cl10 C17 C18 Cl11 -5.9(9) . . . . ?
C17 C18 C19 C20 3.4(13) . . . . ?
Cl11 C18 C19 C20 -179.9(7) . . . . ?
C17 C18 C19 Cl12 -177.6(6) . . . . ?
Cl11 C18 C19 Cl12 -0.9(11) . . . . ?
C18 C19 C20 C21 1.6(13) . . . . ?
Cl12 C19 C20 C21 -177.5(6) . . . . ?
C18 C19 C20 Cl13 178.4(7) . . . . ?
Cl12 C19 C20 Cl13 -0.6(11) . . . . ?
C19 C20 C21 C16 -5.5(12) . . . . ?
Cl13 C20 C21 C16 177.7(6) . . . . ?
C19 C20 C21 Cl14 170.8(7) . . . . ?
Cl13 C20 C21 Cl14 -6.1(10) . . . . ?
C17 C16 C21 C20 4.3(11) . . . . ?
C9 C16 C21 C20 -177.1(7) . . . . ?
C17 C16 C21 Cl14 -171.9(6) . . . . ?
C9 C16 C21 Cl14 6.7(10) . . . . ?
C2 C1 C22 C27 167.6(10) . . . . ?
C2 C1 C22 C23 -13.1(16) . . . . ?
C27 C22 C23 C24 -2.1(13) . . . . ?
C1 C22 C23 C24 178.5(9) . . . . ?
C22 C23 C24 C25 0.5(15) . . . . ?
C29 N1 C25 C24 -177.5(10) . . . . ?
C28 N1 C25 C24 -1.5(15) . . . . ?
C29 N1 C25 C26 2.5(16) . . . . ?
C28 N1 C25 C26 178.5(9) . . . . ?
C23 C24 C25 N1 -178.2(10) . . . . ?
C23 C24 C25 C26 1.8(14) . . . . ?
N1 C25 C26 C27 177.6(10) . . . . ?
C24 C25 C26 C27 -2.4(15) . . . . ?
C25 C26 C27 C22 0.8(17) . . . . ?
C23 C22 C27 C26 1.5(14) . . . . ?
C1 C22 C27 C26 -179.1(10) . . . . ?
C41 O1 C30 C31 -174.1(9) . . . . ?
K1 O1 C30 C31 54.5(10) . . . . ?
C32 O2 C31 C30 -179.1(8) . . . . ?
K1 O2 C31 C30 41.8(10) . . . . ?
O1 C30 C31 O2 -64.8(11) . . . . ?
C31 O2 C32 C33 178.5(9) . . . . ?
K1 O2 C32 C33 -44.1(10) . . . . ?
C34 O3 C33 C32 175.6(9) . . . . ?
K1 O3 C33 C32 -48.8(10) . . . . ?
O2 C32 C33 O3 59.7(11) . . . . ?
C33 O3 C34 C35 -178.6(9) . . . . ?
K1 O3 C34 C35 44.1(12) . . . . ?
C36 O4 C35 C34 -177.1(10) . . . . ?
K1 O4 C35 C34 51.7(12) . . . . ?
O3 C34 C35 O4 -66.0(13) . . . . ?
C35 O4 C36 C37 -179.3(10) . . . . ?
K1 O4 C36 C37 -49.5(11) . . . . ?
C38 O5 C37 C36 175.7(8) . . . . ?
K1 O5 C37 C36 -46.3(10) . . . . ?
O4 C36 C37 O5 63.5(11) . . . . ?
C37 O5 C38 C39 -171.6(8) . . . . ?
K1 O5 C38 C39 50.5(9) . . . . ?
C40 O6 C39 C38 175.6(9) . . . . ?
K1 O6 C39 C38 44.3(10) . . . . ?
O5 C38 C39 O6 -61.6(10) . . . . ?
C39 O6 C40 C41 172.2(8) . . . . ?
K1 O6 C40 C41 -53.4(10) . . . . ?
C30 O1 C41 C40 -175.8(9) . . . . ?
K1 O1 C41 C40 -44.7(11) . . . . ?
O6 C40 C41 O1 67.3(11) . . . . ?
Cl16 C42 Cl15 Cl15 -177.3(19) . . . 2_676 ?
