#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022841.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_7022841
loop_
_publ_author_name
'Huang, Yong'
'Wang, Wei'
'Lin, Chu-Chieh'
'Blake, Matthew P.'
'Clark, Lawrence'
'Schwarz, Andrew D.'
'Mountford, Philip'
_publ_section_title
;
 Potassium, zinc, and magnesium complexes of a bulky OOO-tridentate
 bis(phenolate) ligand: synthesis, structures, and studies of cyclic ester
 polymerisation.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9313
_journal_page_last               9324
_journal_paper_doi               10.1039/c3dt50135c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C100 H104 K2 O6, 2(C7 H8)'
_chemical_formula_sum            'C114 H122 K2 O6'
_chemical_formula_weight         1666.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.889(3)
_cell_length_b                   11.600(2)
_cell_length_c                   27.630(6)
_cell_measurement_reflns_used    10946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     4688.0(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16533
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         5.14
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                5596
_reflns_number_total             8617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50135c.txt
_cod_data_source_block           '[K(L-H)]'
_cod_original_cell_volume        4687.9(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7022841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
K K 0.65450(3) 0.36326(4) 0.509782(18) 0.03466(15) Uani 1 1 d .
O1 O 0.60661(8) 0.52398(11) 0.44080(5) 0.0268(3) Uani 1 1 d .
O2 O 0.65940(8) 0.58104(11) 0.55351(5) 0.0251(3) Uani 1 1 d .
O3 O 0.53511(9) 0.36499(11) 0.56891(5) 0.0278(3) Uani 1 1 d .
H2A H 0.468(2) 0.411(2) 0.5642(11) 0.084(9) Uiso 1 1 d .
C1 C 0.68465(12) 0.58512(16) 0.44402(7) 0.0235(4) Uani 1 1 d .
C2 C 0.74078(12) 0.57054(16) 0.40847(7) 0.0250(4) Uani 1 1 d .
C3 C 0.82017(12) 0.63568(16) 0.41349(7) 0.0268(5) Uani 1 1 d .
H3A H 0.8572 0.6267 0.3901 0.032 Uiso 1 1 calc R
C4 C 0.84732(12) 0.71384(16) 0.45179(7) 0.0243(4) Uani 1 1 d .
C5 C 0.79228(12) 0.72391(16) 0.48659(7) 0.0247(4) Uani 1 1 d .
H5A H 0.8095 0.7738 0.5130 0.030 Uiso 1 1 calc R
C6 C 0.71154(12) 0.66120(16) 0.48312(7) 0.0231(4) Uani 1 1 d .
C7 C 0.65266(12) 0.67799(16) 0.52085(7) 0.0247(4) Uani 1 1 d .
H7A H 0.6715 0.7473 0.5397 0.030 Uiso 1 1 calc R
H7B H 0.5896 0.6878 0.5045 0.030 Uiso 1 1 calc R
C8 C 0.59636(12) 0.59461(17) 0.58673(7) 0.0247(4) Uani 1 1 d .
H8A H 0.5341 0.5891 0.5686 0.030 Uiso 1 1 calc R
H8B H 0.6043 0.6700 0.6021 0.030 Uiso 1 1 calc R
C9 C 0.61294(12) 0.50309(16) 0.62540(7) 0.0249(4) Uani 1 1 d .
C10 C 0.66000(12) 0.52948(17) 0.67219(8) 0.0286(5) Uani 1 1 d .
H10A H 0.6807 0.6045 0.6788 0.034 Uiso 1 1 calc R
C11 C 0.67749(13) 0.44849(18) 0.70958(7) 0.0295(5) Uani 1 1 d .
C12 C 0.64597(13) 0.33682(19) 0.69806(8) 0.0330(5) Uani 1 1 d .
H12A H 0.6574 0.2807 0.7225 0.040 Uiso 1 1 calc R
C13 C 0.59808(13) 0.30520(17) 0.65163(8) 0.0299(5) Uani 1 1 d .
C14 C 0.58089(12) 0.39030(17) 0.61449(7) 0.0261(5) Uani 1 1 d .
C15 C 0.71148(13) 0.48786(17) 0.36459(8) 0.0296(5) Uani 1 1 d .
C16 C 0.78642(15) 0.47268(19) 0.33371(8) 0.0378(5) Uani 1 1 d .
H16A H 0.7654 0.4208 0.3069 0.057 Uiso 1 1 calc R
H16B H 0.8404 0.4417 0.3540 0.057 Uiso 1 1 calc R
H16C H 0.8003 0.5461 0.3209 0.057 Uiso 1 1 calc R
C17 C 0.62766(14) 0.53865(19) 0.33035(8) 0.0374(5) Uani 1 1 d .
H17A H 0.6089 0.4877 0.3029 0.056 Uiso 1 1 calc R
H17B H 0.6431 0.6125 0.3185 0.056 Uiso 1 1 calc R
H17C H 0.5786 0.5474 0.3482 0.056 Uiso 1 1 calc R
C18 C 0.69247(13) 0.36807(17) 0.38394(8) 0.0295(5) Uani 1 1 d .
C19 C 0.76149(14) 0.31203(18) 0.41625(8) 0.0342(5) Uani 1 1 d .
H19A H 0.8241 0.3406 0.4189 0.041 Uiso 1 1 calc R
C20 C 0.74953(15) 0.20251(19) 0.43352(9) 0.0418(6) Uani 1 1 d .
H20A H 0.8038 0.1568 0.4471 0.050 Uiso 1 1 calc R
C21 C 0.66708(16) 0.1460(2) 0.41859(9) 0.0444(6) Uani 1 1 d .
H21A H 0.6587 0.0719 0.4298 0.053 Uiso 1 1 calc R
C22 C 0.59782(16) 0.2006(2) 0.38697(9) 0.0437(6) Uani 1 1 d .
H22A H 0.5421 0.1634 0.3770 0.052 Uiso 1 1 calc R
C23 C 0.61049(13) 0.31025(19) 0.36995(8) 0.0364(5) Uani 1 1 d .
H23A H 0.5629 0.3460 0.3486 0.044 Uiso 1 1 calc R
C24 C 0.93163(12) 0.79014(17) 0.45193(8) 0.0273(5) Uani 1 1 d .
C25 C 0.96866(14) 0.8412(2) 0.50311(8) 0.0406(6) Uani 1 1 d .
H25A H 1.0211 0.8882 0.5016 0.061 Uiso 1 1 calc R
H25B H 0.9858 0.7798 0.5263 0.061 Uiso 1 1 calc R
H25C H 0.9222 0.8874 0.5134 0.061 Uiso 1 1 calc R
C26 C 0.90195(14) 0.89093(18) 0.41691(9) 0.0398(6) Uani 1 1 d .
H26A H 0.8784 0.8618 0.3845 0.060 Uiso 1 1 calc R
H26B H 0.9536 0.9398 0.4158 0.060 Uiso 1 1 calc R
H26C H 0.8553 0.9344 0.4284 0.060 Uiso 1 1 calc R
C27 C 1.00744(12) 0.71807(17) 0.43638(8) 0.0283(5) Uani 1 1 d .
C28 C 1.03780(14) 0.7369(2) 0.39276(9) 0.0378(6) Uani 1 1 d .
H28A H 1.0126 0.7966 0.3722 0.045 Uiso 1 1 calc R
C29 C 1.10521(15) 0.6682(2) 0.37912(11) 0.0535(7) Uani 1 1 d .
H29A H 1.1237 0.6814 0.3493 0.064 Uiso 1 1 calc R
C30 C 1.14435(16) 0.5820(3) 0.40896(14) 0.0629(9) Uani 1 1 d .
H30A H 1.1901 0.5369 0.3998 0.076 Uiso 1 1 calc R
C31 C 1.11593(16) 0.5615(2) 0.45313(13) 0.0612(9) Uani 1 1 d .
H31A H 1.1426 0.5027 0.4738 0.073 Uiso 1 1 calc R
C32 C 1.04720(14) 0.62927(19) 0.46637(9) 0.0410(6) Uani 1 1 d .
H32A H 1.0277 0.6146 0.4958 0.049 Uiso 1 1 calc R
C33 C 0.72519(14) 0.4855(2) 0.76117(8) 0.0364(5) Uani 1 1 d .
C34 C 0.75718(16) 0.3822(2) 0.79515(9) 0.0480(6) Uani 1 1 d .
H34A H 0.7054 0.3356 0.7984 0.072 Uiso 1 1 calc R
H34B H 0.7861 0.4099 0.8270 0.072 Uiso 1 1 calc R
H34C H 0.7999 0.3369 0.7812 0.072 Uiso 1 1 calc R
C35 C 0.65657(17) 0.5528(3) 0.78475(9) 0.0587(7) Uani 1 1 d .
H35A H 0.6350 0.6181 0.7645 0.088 Uiso 1 1 calc R
H35B H 0.6857 0.5789 0.8168 0.088 Uiso 1 1 calc R
H35C H 0.6059 0.5038 0.7877 0.088 Uiso 1 1 calc R
C36 C 0.81016(14) 0.55697(19) 0.75713(8) 0.0338(5) Uani 1 1 d .
C37 C 0.82598(17) 0.6668(2) 0.77576(9) 0.0481(6) Uani 1 1 d .
H37A H 0.7827 0.7020 0.7911 0.058 Uiso 1 1 calc R
C38 C 0.9050(2) 0.7256(2) 0.77199(10) 0.0613(8) Uani 1 1 d .
H38A H 0.9144 0.7993 0.7852 0.074 Uiso 1 1 calc R
C39 C 0.96896(19) 0.6778(3) 0.74939(10) 0.0608(8) Uani 1 1 d .
H39A H 1.0219 0.7182 0.7470 0.073 Uiso 1 1 calc R
C40 C 0.95486(16) 0.5691(3) 0.73007(9) 0.0539(7) Uani 1 1 d .
H40A H 0.9985 0.5353 0.7145 0.065 Uiso 1 1 calc R
C41 C 0.87577(14) 0.5096(2) 0.73363(8) 0.0399(6) Uani 1 1 d .
H41A H 0.8666 0.4363 0.7200 0.048 Uiso 1 1 calc R
C42 C 0.56471(13) 0.18158(18) 0.64035(8) 0.0347(5) Uani 1 1 d .
C43 C 0.45898(14) 0.1806(2) 0.62461(10) 0.0450(6) Uani 1 1 d .
H43A H 0.4413 0.2286 0.5961 0.068 Uiso 1 1 calc R
H43B H 0.4318 0.2095 0.6511 0.068 Uiso 1 1 calc R
H43C H 0.4384 0.1032 0.6169 0.068 Uiso 1 1 calc R
C44 C 0.58780(16) 0.1037(2) 0.68581(9) 0.0460(6) Uani 1 1 d .
H44A H 0.6529 0.1016 0.6968 0.069 Uiso 1 1 calc R
H44B H 0.5657 0.0271 0.6774 0.069 Uiso 1 1 calc R
H44C H 0.5592 0.1335 0.7116 0.069 Uiso 1 1 calc R
C45 C 0.61175(13) 0.12853(17) 0.60109(8) 0.0334(5) Uani 1 1 d .
C46 C 0.57015(15) 0.04527(19) 0.56834(9) 0.0414(6) Uani 1 1 d .
H46A H 0.5094 0.0259 0.5680 0.050 Uiso 1 1 calc R
C47 C 0.61697(17) -0.0095(2) 0.53619(10) 0.0479(6) Uani 1 1 d .
H47A H 0.5873 -0.0648 0.5145 0.057 Uiso 1 1 calc R
C48 C 0.70723(16) 0.0169(2) 0.53591(9) 0.0464(6) Uani 1 1 d .
H48A H 0.7390 -0.0208 0.5146 0.056 Uiso 1 1 calc R
C49 C 0.74899(15) 0.0998(2) 0.56763(10) 0.0457(6) Uani 1 1 d .
H49A H 0.8097 0.1189 0.5676 0.055 Uiso 1 1 calc R
C50 C 0.70229(14) 0.15547(19) 0.59961(9) 0.0395(6) Uani 1 1 d .
H50A H 0.7396 0.1807 0.6309 0.047 Uiso 1 1 calc R
C51 C 0.74184(18) 0.8650(2) 0.66117(13) 0.0741(9) Uani 1 1 d .
H51A H 0.7018 0.8019 0.6498 0.111 Uiso 1 1 calc R
H51B H 0.7182 0.9344 0.6445 0.111 Uiso 1 1 calc R
H51C H 0.7458 0.8746 0.6960 0.111 Uiso 1 1 calc R
C52 C 0.83436(16) 0.8408(2) 0.65058(10) 0.0521(7) Uani 1 1 d .
C53 C 0.85465(18) 0.7398(2) 0.62853(9) 0.0522(7) Uani 1 1 d .
H53A H 0.8089 0.6855 0.6189 0.063 Uiso 1 1 calc R
C54 C 0.94154(19) 0.7182(2) 0.62053(9) 0.0540(7) Uani 1 1 d .
H54A H 0.9541 0.6496 0.6057 0.065 Uiso 1 1 calc R
C55 C 1.01013(19) 0.7983(2) 0.63440(9) 0.0552(7) Uani 1 1 d .
H55A H 1.0691 0.7838 0.6293 0.066 Uiso 1 1 calc R
C56 C 0.99034(18) 0.8992(2) 0.65583(9) 0.0534(7) Uani 1 1 d .
H56A H 1.0360 0.9538 0.6651 0.064 Uiso 1 1 calc R
C57 C 0.90361(19) 0.9204(2) 0.66375(10) 0.0563(7) Uani 1 1 d .
H57A H 0.8912 0.9895 0.6782 0.068 Uiso 1 1 calc R
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'
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
O3 K O1 108.50(4) . .
O3 K O2 71.98(4) . .
O1 K O2 70.06(4) . .
O3 K C1 121.64(5) . .
O1 K C1 24.13(4) . .
O2 K C1 61.83(5) . .
O3 K C14 22.97(4) . .
O1 K C14 118.21(5) . .
O2 K C14 61.35(4) . .
C1 K C14 121.48(5) . .
O3 K C20 144.68(5) . .
O1 K C20 91.59(5) . .
O2 K C20 143.29(5) . .
C1 K C20 88.28(6) . .
C14 K C20 149.49(6) . .
O3 K C19 163.67(5) . .
O1 K C19 70.92(5) . .
O2 K C19 121.24(5) . .
C1 K C19 64.47(5) . .
C14 K C19 169.58(5) . .
C20 K C19 23.94(5) . .
O3 K C50 68.26(5) . .
O1 K C50 176.44(5) . .
O2 K C50 109.66(5) . .
C1 K C50 158.93(5) . .
C14 K C50 59.38(5) . .
C20 K C50 90.52(6) . .
C19 K C50 111.74(6) . .
O3 K C30 101.52(7) . 3_766
O1 K C30 114.85(7) . 3_766
O2 K C30 66.61(5) . 3_766
C1 K C30 91.40(7) . 3_766
C14 K C30 78.57(7) . 3_766
C20 K C30 95.46(6) . 3_766
C19 K C30 93.14(7) . 3_766
C50 K C30 67.77(7) . 3_766
O3 K C31 123.66(7) . 3_766
O1 K C31 98.71(6) . 3_766
O2 K C31 72.66(5) . 3_766
C1 K C31 74.60(6) . 3_766
C14 K C31 100.75(7) . 3_766
C20 K C31 79.45(7) . 3_766
C19 K C31 71.86(7) . 3_766
C50 K C31 84.50(7) . 3_766
C30 K C31 23.01(7) 3_766 3_766
C1 O1 K 102.02(10) . .
C7 O2 C8 109.78(13) . .
C7 O2 K 116.35(11) . .
C8 O2 K 114.02(10) . .
C14 O3 K 107.44(10) . .
C14 O3 H2A 106.8(15) . .
K O3 H2A 128.7(15) . .
O1 C1 C6 120.18(17) . .
O1 C1 C2 120.31(17) . .
C6 C1 C2 119.50(16) . .
O1 C1 K 53.85(9) . .
C6 C1 K 96.81(12) . .
C2 C1 K 117.25(12) . .
C3 C2 C1 117.93(17) . .
C3 C2 C15 121.82(17) . .
C1 C2 C15 120.20(16) . .
C2 C3 C4 123.40(18) . .
C2 C3 H3A 118.3 . .
C4 C3 H3A 118.3 . .
C5 C4 C3 117.26(17) . .
C5 C4 C24 122.76(17) . .
C3 C4 C24 119.84(17) . .
C4 C5 C6 121.67(18) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C5 C6 C1 120.21(17) . .
C5 C6 C7 119.66(17) . .
C1 C6 C7 120.11(16) . .
O2 C7 C6 110.82(15) . .
O2 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
O2 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
O2 C8 C9 109.77(14) . .
O2 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
O2 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
C10 C9 C14 119.89(18) . .
C10 C9 C8 119.86(17) . .
C14 C9 C8 120.25(18) . .
C11 C10 C9 122.57(19) . .
C11 C10 H10A 118.7 . .
C9 C10 H10A 118.7 . .
C10 C11 C12 116.86(19) . .
C10 C11 C33 119.65(19) . .
C12 C11 C33 123.42(19) . .
C11 C12 C13 123.12(19) . .
C11 C12 H12A 118.4 . .
C13 C12 H12A 118.4 . .
C12 C13 C14 118.45(19) . .
C12 C13 C42 121.61(18) . .
C14 C13 C42 119.95(18) . .
O3 C14 C9 119.70(17) . .
O3 C14 C13 121.20(17) . .
C9 C14 C13 119.10(18) . .
O3 C14 K 49.59(9) . .
C9 C14 K 96.99(12) . .
C13 C14 K 121.78(13) . .
C18 C15 C16 106.87(16) . .
C18 C15 C17 112.36(16) . .
C16 C15 C17 107.03(17) . .
C18 C15 C2 109.42(16) . .
C16 C15 C2 112.30(15) . .
C17 C15 C2 108.87(16) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C23 C18 C19 117.4(2) . .
C23 C18 C15 123.54(19) . .
C19 C18 C15 119.01(17) . .
C20 C19 C18 121.65(19) . .
C20 C19 K 77.57(13) . .
C18 C19 K 90.65(12) . .
C20 C19 H19A 117.9 . .
C18 C19 H19A 117.9 . .
K C19 H19A 117.9 . .
C19 C20 C21 119.8(2) . .
C19 C20 K 78.49(13) . .
C21 C20 K 89.76(14) . .
C19 C20 H20A 118.6 . .
C21 C20 H20A 118.6 . .
K C20 H20A 118.6 . .
C22 C21 C20 119.3(2) . .
C22 C21 H21A 120.4 . .
C20 C21 H21A 120.4 . .
C21 C22 C23 120.4(2) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C22 C23 C18 121.4(2) . .
C22 C23 H23A 119.3 . .
C18 C23 H23A 119.3 . .
C26 C24 C27 112.42(17) . .
C26 C24 C4 107.43(15) . .
C27 C24 C4 109.28(15) . .
C26 C24 C25 107.40(18) . .
C27 C24 C25 108.20(16) . .
C4 C24 C25 112.15(16) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C32 117.8(2) . .
C28 C27 C24 122.54(19) . .
C32 C27 C24 119.63(19) . .
C27 C28 C29 121.2(2) . .
C27 C28 H28A 119.4 . .
C29 C28 H28A 119.4 . .
C30 C29 C28 120.6(3) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C29 C30 C31 119.7(2) . .
C29 C30 K 118.83(17) . 3_766
C31 C30 K 80.16(17) . 3_766
C29 C30 H30A 120.2 . .
C31 C30 H30A 120.2 . .
K C30 H30A 71.9 3_766 .
C30 C31 C32 119.6(3) . .
C30 C31 K 76.83(15) . 3_766
C32 C31 K 120.59(15) . 3_766
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
K C31 H31A 73.8 3_766 .
C27 C32 C31 121.1(3) . .
C27 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C35 C33 C11 108.06(17) . .
C35 C33 C36 112.4(2) . .
C11 C33 C36 109.22(17) . .
C35 C33 C34 107.0(2) . .
C11 C33 C34 112.74(19) . .
C36 C33 C34 107.41(17) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C41 117.1(2) . .
C37 C36 C33 124.0(2) . .
C41 C36 C33 118.9(2) . .
C36 C37 C38 121.1(3) . .
C36 C37 H37A 119.4 . .
C38 C37 H37A 119.4 . .
C39 C38 C37 121.1(3) . .
C39 C38 H38A 119.5 . .
C37 C38 H38A 119.5 . .
C38 C39 C40 119.2(3) . .
C38 C39 H39A 120.4 . .
C40 C39 H39A 120.4 . .
C39 C40 C41 120.1(3) . .
C39 C40 H40A 119.9 . .
C41 C40 H40A 119.9 . .
C40 C41 C36 121.3(2) . .
C40 C41 H41A 119.4 . .
C36 C41 H41A 119.4 . .
C45 C42 C13 110.34(16) . .
C45 C42 C44 106.38(17) . .
C13 C42 C44 111.78(19) . .
C45 C42 C43 111.95(19) . .
C13 C42 C43 109.71(17) . .
C44 C42 C43 106.60(18) . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C50 117.0(2) . .
C46 C45 C42 122.40(19) . .
C50 C45 C42 120.4(2) . .
C47 C46 C45 121.5(2) . .
C47 C46 H46A 119.3 . .
C45 C46 H46A 119.3 . .
C46 C47 C48 120.7(2) . .
C46 C47 H47A 119.7 . .
C48 C47 H47A 119.7 . .
C49 C48 C47 118.6(2) . .
C49 C48 H48A 120.7 . .
C47 C48 H48A 120.7 . .
C48 C49 C50 121.0(2) . .
C48 C49 H49A 119.5 . .
C50 C49 H49A 119.5 . .
C49 C50 C45 121.3(2) . .
C49 C50 K 85.82(15) . .
C45 C50 K 96.18(13) . .
C49 C50 H50A 115.7 . .
C45 C50 H50A 115.7 . .
K C50 H50A 115.7 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 C57 118.0(3) . .
C53 C52 C51 122.3(2) . .
C57 C52 C51 119.7(3) . .
C54 C53 C52 121.0(2) . .
C54 C53 H53A 119.5 . .
C52 C53 H53A 119.5 . .
C53 C54 C55 120.2(3) . .
C53 C54 H54A 119.9 . .
C55 C54 H54A 119.9 . .
C56 C55 C54 119.2(3) . .
C56 C55 H55A 120.4 . .
C54 C55 H55A 120.4 . .
C55 C56 C57 120.5(2) . .
C55 C56 H56A 119.7 . .
C57 C56 H56A 119.7 . .
C56 C57 C52 121.1(3) . .
C56 C57 H57A 119.4 . .
C52 C57 H57A 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K O3 2.6293(16) .
K O1 2.6662(15) .
K O2 2.7954(14) .
K C1 3.230(2) .
K C14 3.294(2) .
K C20 3.322(2) .
K C19 3.333(2) .
K C50 3.437(2) .
K C30 3.450(3) 3_766
K C31 3.491(2) 3_766
O1 C1 1.350(2) .
O2 C7 1.433(2) .
O2 C8 1.439(2) .
O3 C14 1.348(2) .
O3 H2A 1.12(3) .
C1 C6 1.394(3) .
C1 C2 1.414(3) .
C2 C3 1.388(3) .
C2 C15 1.543(3) .
C3 C4 1.395(3) .
C3 H3A 0.9300 .
C4 C5 1.380(3) .
C4 C24 1.535(3) .
C5 C6 1.393(3) .
C5 H5A 0.9300 .
C6 C7 1.495(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.494(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.385(3) .
C9 C14 1.406(3) .
C10 C11 1.385(3) .
C10 H10A 0.9300 .
C11 C12 1.394(3) .
C11 C33 1.530(3) .
C12 C13 1.395(3) .
C12 H12A 0.9300 .
C13 C14 1.412(3) .
C13 C42 1.530(3) .
C15 C18 1.534(3) .
C15 C16 1.536(3) .
C15 C17 1.536(3) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C23 1.383(3) .
C18 C19 1.390(3) .
C19 C20 1.380(3) .
C19 H19A 0.9800 .
C20 C21 1.385(3) .
C20 H20A 0.9800 .
C21 C22 1.375(3) .
C21 H21A 0.9300 .
C22 C23 1.381(3) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C26 1.529(3) .
C24 C27 1.529(3) .
C24 C25 1.537(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.381(3) .
C27 C32 1.384(3) .
C28 C29 1.387(3) .
C28 H28A 0.9300 .
C29 C30 1.356(4) .
C29 H29A 0.9300 .
C30 C31 1.385(4) .
C30 K 3.450(3) 3_766
C30 H30A 0.9300 .
C31 C32 1.393(4) .
C31 K 3.491(2) 3_766
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C35 1.526(3) .
C33 C36 1.534(3) .
C33 C34 1.541(3) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.378(3) .
C36 C41 1.384(3) .
C37 C38 1.381(4) .
C37 H37A 0.9300 .
C38 C39 1.351(4) .
C38 H38A 0.9300 .
C39 C40 1.370(4) .
C39 H39A 0.9300 .
C40 C41 1.384(3) .
C40 H40A 0.9300 .
C41 H41A 0.9300 .
C42 C45 1.526(3) .
C42 C44 1.533(3) .
C42 C43 1.553(3) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.388(3) .
C45 C50 1.392(3) .
C46 C47 1.382(3) .
C46 H46A 0.9300 .
C47 C48 1.380(3) .
C47 H47A 0.9300 .
C48 C49 1.370(3) .
C48 H48A 0.9300 .
C49 C50 1.382(3) .
C49 H49A 0.9300 .
C50 H50A 0.9800 .
C51 C52 1.488(4) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C53 1.380(4) .
C52 C57 1.381(3) .
C53 C54 1.376(4) .
C53 H53A 0.9300 .
C54 C55 1.380(3) .
C54 H54A 0.9300 .
C55 C56 1.368(4) .
C55 H55A 0.9300 .
C56 C57 1.372(4) .
C56 H56A 0.9300 .
C57 H57A 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160228
