Helical aromatic foldamers with tubular cavities capable of accommodating multiple halide ions.
Lee, Seungwon; Lee, Byeung Ju; Song, Geunmoo; Jeong, Kyu-Sung; Chemical communications (Cambridge, England) 60 (2024) 14081–14084; doi:10.1039/d4cc05474a

data_7133949
_publ_section_title
;
 Helical aromatic foldamers with tubular cavities capable of accommodating
 multiple halide ions.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14081
_journal_page_last               14084
_journal_paper_doi               10.1039/d4cc05474a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'4(I), 0.5(C114 H104 N10), 0.5(C114 H95 N10), 0.25(C6)'
_chemical_formula_sum            'C115.5 H99.5 I4 N10'
_chemical_formula_weight         2135.15
_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_date             2024-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-09 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.82(3)
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                91.89(3)
_cell_formula_units_Z            8
_cell_length_a                   22.459(5)
_cell_length_b                   30.925(6)
_cell_length_c                   33.796(7)
_cell_measurement_reflns_used    262945
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     22544(9)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800000
_diffrn_reflns_av_R_equivalents  0.2973
_diffrn_reflns_av_unetI/netI     0.5971
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            123015
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.326
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       Needle
_exptl_crystal_F_000             8596
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.716
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.000018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.690
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4155
_refine_ls_number_reflns         63118
_refine_ls_number_restraints     3120
_refine_ls_restrained_S_all      0.686
_refine_ls_R_factor_all          0.2965
_refine_ls_R_factor_gt           0.0746
_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/[\s^2^(Fo^2^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12006
_reflns_number_total             63118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05474a2.cif
_cod_data_source_block           lsw6x_a
_cod_depositor_comments
'Adding full bibliography for 7133949--7133951.cif.'
_cod_original_cell_volume        22544(8)
_cod_original_formula_sum        'C115.50 H99.50 I4 N10'
_cod_database_code               7133949
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H395(0.08) H418(0.079) H254(0.073) H294(0.094) H6(0.085)
 H398(0.081) H251(0.096) H127(0.097) H170(0.076) H274(0.069) H167(0.095)
 H271(0.083) H415(0.089) H3(0.067) H378(0.073) H15(0.102) H14(0.088)
 H283(0.078) H282(0.075) H147(0.081) H43(0.108) H23(0.088) H175(0.115)
 H173(0.096) H164(0.086) H162(0.089) H375(0.085) H328(0.077) H150(0.083)
 H71(0.081) H69(0.086) H73(0.064) H130(0.113) H10A(0.111) H10B(0.111)
 H10C(0.111) H87(0.094) H85(0.107) H84(0.103) H83(0.105) H20(0.084) H18(0.103)
 H308(0.097) H306(0.076) H263(0.098) H262(0.115) H31A(0.151) H31B(0.151)
 H31C(0.151) H324(0.082) H426(0.096) H46(0.092) H179(0.095) H178(0.117)
 H326(0.07) H60(0.091) H58(0.095) H55(0.071) H54(0.081) H392(0.117) H390(0.096)
 H159(0.075) H158(0.07) H387(0.091) H386(0.081) H279(0.073) H202(0.063)
 H200(0.088) H204(0.08) H36A(0.15) H36B(0.15) H36C(0.15) H319(0.097)
 H317(0.083) H321(0.089) H407(0.104) H406(0.076) H12A(0.127) H12B(0.127)
 H12C(0.127) H78(0.07) H76(0.083) H80(0.097) H211(0.076) H209(0.098)
 H208(0.114) H207(0.104) H186(0.088) H190(0.11) H189(0.116) H188(0.108)
 H456(0.092) H412(0.082) H410(0.083) H445(0.104) H443(0.091) H441(0.09)
 H268(0.068) H266(0.093) H401(0.087) H421(0.091) H423(0.133) H257(0.058)
 H47A(0.265) H47B(0.265) H47C(0.265) H195(0.079) H193(0.09) H197(0.089)
 H299(0.1) H297(0.107) H314(0.092) H313(0.09) H312(0.087) H310(0.093)
 H452(0.075) H40(0.093) H38(0.102) H48A(0.203) H48B(0.203) H48C(0.203)
 H291(0.09) H383(0.094) H381(0.097) H49(0.088) H51(0.096) H436(0.104)
 H332(0.112) H331(0.089) H335(0.101) H333(0.093) H35(0.075) H34(0.094)
 H67A(0.123) H67B(0.123) H67C(0.123) H427(0.121) H303(0.101) H403(0.111)
 H12D(0.118) H12E(0.118) H12F(0.118) H11A(0.172) H11B(0.172) H11C(0.172)
 H302(0.107) H45A(0.114) H45B(0.114) H45C(0.114) H455(0.096) H10D(0.163)
 H10E(0.163) H10F(0.163) H437(0.116) H26(0.085) H46A(0.154) H46B(0.154)
 H46C(0.154) H74A(0.14) H74B(0.14) H74C(0.14) H459(0.101) H448(0.086)
 H288(0.106) H11(0.078) H9(0.092) H66(0.092) H65(0.097) H64(0.087) H62(0.075)
 H450(0.083) H10G(0.134) H10H(0.134) H10I(0.134) H434(0.11) H35A(0.165)
 H35B(0.165) H35C(0.165) H286(0.089) H36D(0.149) H36E(0.149) H36F(0.149)
 H138(0.115) H139(0.135) H155(0.07) H153(0.101) H48D(0.174) H48E(0.174)
 H48F(0.174) H10J(0.187) H10K(0.187) H10L(0.187) H438(0.091) H184(0.109)
 H182(0.109) H24A(0.144) H24B(0.144) H24C(0.144) H19A(0.18) H19B(0.18)
 H19C(0.18) H20A(0.154) H20B(0.154) H20C(0.154) H21A(0.155) H21B(0.155)
 H21C(0.155) H457(0.101) H24D(0.134) H24E(0.134) H24F(0.134) H33A(0.132)
 H33B(0.132) H33C(0.132) H24G(0.172) H24H(0.172) H24I(0.172) H36G(0.154)
 H36H(0.154) H36I(0.154) H10M(0.142) H10N(0.142) H10O(0.142) H32A(0.154)
 H32B(0.154) H32C(0.154) H32D(0.135) H32E(0.135) H32F(0.135) H11D(0.207)
 H11E(0.207) H11F(0.207) H10P(0.152) H10Q(0.152) H10R(0.152) H35D(0.208)
 H35E(0.208) H35F(0.208) H35G(0.154) H35H(0.154) H35I(0.154) H43A(0.143)
 H43B(0.143) H43C(0.143) H19D(0.188) H19E(0.188) H19F(0.188) H35J(0.258)
 H35K(0.258) H35L(0.258) H36J(0.173) H36K(0.173) H36L(0.173) H23A(0.262)
 H23B(0.262) H23C(0.262) H142(0.117) H144(0.127) H35M(0.185) H35N(0.185)
 H35O(0.185) H36M(0.177) H36N(0.177) H36O(0.177) H35P(0.155) H35Q(0.155)
 H35R(0.155) H12G(0.19) H12H(0.19) H12I(0.19) H23D(0.175) H23E(0.175)
 H23F(0.175) H49A(0.22) H49B(0.22) H49C(0.22) H23G(0.206) H23H(0.206)
 H23I(0.206) H259(0.095) H277(0.089) H48G(0.226) H48H(0.226) H48I(0.226)
 H11G(0.261) H11H(0.261) H11I(0.261) H23J(0.228) H23K(0.228) H23L(0.228)
 H44A(0.186) H44B(0.186) H44C(0.186) H23M(0.185) H23N(0.185) H23O(0.185)
 H23P(0.199) H23Q(0.199) H23R(0.199) H49D(0.229) H49E(0.229) H49F(0.229)
 H24J(0.177) H24K(0.177) H24L(0.177) H37A(0.2) H37B(0.2) H37C(0.2) H11J(0.267)
 H11K(0.267) H11L(0.267) H23S(0.222) H23T(0.222) H23U(0.222) H23V(0.223)
 H23W(0.223) H23X(0.223) H47D(0.206) H47E(0.206) H47F(0.206) H12J(0.262)
 H12K(0.262) H12L(0.262) H88A(0.151) H88B(0.151) H88C(0.151) H37D(0.202)
 H37E(0.202) H37F(0.202) H36P(0.338) H36Q(0.338) H36R(0.338) H35S(0.296)
 H35T(0.296) H35U(0.296) H37G(0.239) H37H(0.239) H37I(0.239) H81A(0.172)
 H81B(0.172) H81C(0.172) H35V(0.168) H35W(0.168) H35X(0.168) H24M(0.156)
 H24N(0.156) H24O(0.156) H49G(0.322) H49H(0.322) H49I(0.322) H49J(0.302)
 H49K(0.302) H49L(0.302) H24P(0.206) H24Q(0.206) H24R(0.206) H31(0.127)
 H29(0.136) H49M(0.319) H49N(0.319) H49O(0.319) H24S(0.234) H24T(0.234)
 H24U(0.234) H135(0.095) H133(0.113) H48J(0.277) H48K(0.277) H48L(0.277)
 H430(0.136) H432(0.135) H49P(0.306) H49Q(0.306) H49R(0.306) H36S(0.208)
 H36T(0.208) H36U(0.208) H11M(0.211) H11N(0.211) H11O(0.211) H48M(0.49)
 H48N(0.49) H48O(0.49) H48P(0.383) H48Q(0.383) H48R(0.383) H48S(0.355)
 H48T(0.355) H48U(0.355) H47G(0.22) H47H(0.22) H47I(0.22) H47J(0.161)
 H47K(0.161) H47L(0.161) H47M(0.195) H47N(0.195) H47O(0.195)
 Fixed X: H395(0.7078) H418(0.8481) H254(0.8328) H294(0.5785) H6(0.8953)
 H398(0.5894) H251(0.8417) H127(0.485) H170(0.7883) H274(0.7099) H167(0.7605)
 H271(0.6051) H415(0.7978) H3(0.8928) H378(0.6064) H15(1.1247) H14(1.1254)
 H283(0.4881) H282(0.5755) H147(0.6518) H43(0.7202) H23(0.6579) H175(1.0121)
 H173(0.8778) H164(0.8304) H162(0.6814) H375(0.5127) H328(0.9355) H150(0.5395)
 H71(0.7357) H69(0.7499) H73(0.584) H130(0.5797) H10A(1.043) H10B(1.0042)
 H10C(1.071) H87(0.6649) H85(0.5166) H84(0.579) H83(0.6843) H20(0.938)
 H18(1.0938) H308(0.8013) H306(0.6278) H263(1.0737) H262(1.0648) H31A(0.5174)
 H31B(0.5604) H31C(0.562) H324(0.9588) H426(1.0593) H46(0.6181) H179(0.9951)
 H178(1.0139) H326(0.7982) H60(0.8709) H58(0.6994) H55(0.5802) H54(0.4933)
 H392(0.3179) H390(0.2929) H159(0.5551) H158(0.4573) H387(0.365) H386(0.4449)
 H279(0.6977) H202(0.5815) H200(0.4178) H204(0.5728) H36A(0.8218) H36B(0.7988)
 H36C(0.7717) H319(0.6676) H317(0.6591) H321(0.507) H407(0.6439) H406(0.5415)
 H12A(0.3178) H12B(0.2554) H12C(0.3051) H78(0.8462) H76(1.01) H80(0.9928)
 H211(0.6465) H209(0.6759) H208(0.5715) H207(0.5047) H186(0.5566) H190(0.5835)
 H189(0.4784) H188(0.4125) H456(0.6724) H412(0.9046) H410(0.7738) H445(0.9453)
 H443(0.7646) H441(0.8773) H268(0.9111) H266(1.0555) H401(0.3698) H421(0.977)
 H423(1.0781) H257(0.8638) H47A(0.7495) H47B(0.6973) H47C(0.7269) H195(0.7256)
 H193(0.8549) H197(0.9042) H299(0.3604) H297(0.3828) H314(0.552) H313(0.6313)
 H312(0.7316) H310(0.6732) H452(0.5782) H40(0.4699) H38(0.4506) H48A(0.2991)
 H48B(0.2757) H48C(0.3454) H291(0.6739) H383(0.5547) H381(0.7336) H49(0.4089)
 H51(0.4095) H436(0.4307) H332(0.5868) H331(0.6895) H335(0.646) H333(0.5137)
 H35(0.5233) H34(0.604) H67A(0.56) H67B(0.6125) H67C(0.6033) H427(1.019)
 H303(0.5171) H403(0.4313) H12D(0.3147) H12E(0.2678) H12F(0.3366) H11A(0.3488)
 H11B(0.342) H11C(0.3016) H302(0.4365) H45A(0.4821) H45B(0.4349) H45C(0.4352)
 H455(0.5945) H10D(1.1636) H10E(1.1552) H10F(1.1365) H437(0.4881) H26(0.7539)
 H46A(0.5974) H46B(0.6136) H46C(0.5671) H74A(0.5946) H74B(0.6241) H74C(0.66)
 H459(0.7215) H448(0.4381) H288(0.4102) H11(1.1) H9(0.9516) H66(0.5839)
 H65(0.6536) H64(0.7558) H62(0.7184) H450(0.6118) H10G(1.03) H10H(1.0808)
 H10I(1.1006) H434(0.5787) H35A(1.0371) H35B(1.0462) H35C(0.9795) H286(0.4058)
 H36D(0.778) H36E(0.7869) H36F(0.7231) H138(0.4213) H139(0.3408) H155(0.3545)
 H153(0.324) H48D(0.2902) H48E(0.2384) H48F(0.2736) H10J(1.0334) H10K(0.9878)
 H10L(1.0531) H438(0.5921) H184(0.7674) H182(0.9389) H24A(1.0101) H24B(0.9478)
 H24C(0.9562) H19A(0.6543) H19B(0.6673) H19C(0.6557) H20A(0.4251) H20B(0.4822)
 H20C(0.4334) H21A(0.5234) H21B(0.4895) H21C(0.5467) H457(0.7719) H24D(1.0443)
 H24E(1.0677) H24F(1.0911) H33A(0.7666) H33B(0.7508) H33C(0.7443) H24G(1.043)
 H24H(1.0487) H24I(0.9852) H36G(0.8938) H36H(0.8935) H36I(0.8973) H10M(1.1487)
 H10N(1.143) H10O(1.128) H32A(1.018) H32B(1.0378) H32C(1.0401) H32D(0.5674)
 H32E(0.5041) H32F(0.5442) H11D(0.3591) H11E(0.4266) H11F(0.4154) H10P(1.0165)
 H10Q(1.0867) H10R(1.0686) H35D(1.0287) H35E(1.0192) H35F(0.9646) H35G(1.1097)
 H35H(1.1046) H35I(1.1248) H43A(0.6737) H43B(0.6676) H43C(0.6783) H19D(0.9693)
 H19E(0.9775) H19F(0.9577) H35J(0.2869) H35K(0.245) H35L(0.2964) H36J(0.7987)
 H36K(0.738) H36L(0.7934) H23A(0.8071) H23B(0.7395) H23C(0.792) H142(0.2685)
 H144(0.2902) H35M(0.9577) H35N(0.9022) H35O(0.9565) H36M(0.7018) H36N(0.6517)
 H36O(0.6698) H35P(1.072) H35Q(1.0638) H35R(1.0475) H12G(0.319) H12H(0.2573)
 H12I(0.3119) H23D(0.7163) H23E(0.6534) H23F(0.6966) H49A(1.0571) H49B(1.1154)
 H49C(1.124) H23G(0.2587) H23H(0.1945) H23I(0.2484) H259(1.023) H277(0.8622)
 H48G(0.3536) H48H(0.2811) H48I(0.3202) H11G(0.7457) H11H(0.8114) H11I(0.7808)
 H23J(0.7027) H23K(0.6881) H23L(0.7378) H44A(0.9979) H44B(0.9801) H44C(1.0109)
 H23M(0.2193) H23N(0.1802) H23O(0.2393) H23P(0.5618) H23Q(0.5786) H23R(0.6077)
 H49D(1.0561) H49E(1.1288) H49F(1.0966) H24J(0.2698) H24K(0.2054) H24L(0.2651)
 H37A(0.2904) H37B(0.2842) H37C(0.227) H11J(0.3889) H11K(0.3598) H11L(0.3223)
 H23S(0.8802) H23T(0.8775) H23U(0.8906) H23V(0.7444) H23W(0.8036) H23X(0.8095)
 H47D(0.6227) H47E(0.5772) H47F(0.5958) H12J(0.8299) H12K(0.8137) H12L(0.7612)
 H88A(0.757) H88B(0.7707) H88C(0.7644) H37D(0.2242) H37E(0.2857) H37F(0.282)
 H36P(0.2943) H36Q(0.2673) H36R(0.3337) H35S(0.3735) H35T(0.3008) H35U(0.3392)
 H37G(0.2688) H37H(0.2606) H37I(0.2112) H81A(1.0948) H81B(1.0957) H81C(1.0811)
 H35V(1.0196) H35W(0.9468) H35X(0.9847) H24M(0.9626) H24N(0.9608) H24O(0.9708)
 H49G(0.8682) H49H(0.8388) H49I(0.8007) H49J(0.9569) H49K(0.9542) H49L(0.9408)
 H24P(0.8059) H24Q(0.8658) H24R(0.8596) H31(0.7181) H29(0.8905) H49M(0.8463)
 H49N(0.7926) H49O(0.852) H24S(0.8981) H24T(0.8614) H24U(0.8269) H135(0.5366)
 H133(0.713) H48J(0.7276) H48K(0.6878) H48L(0.6585) H430(0.9446) H432(0.7663)
 H49P(1.155) H49Q(1.1545) H49R(1.1885) H36S(0.7955) H36T(0.8124) H36U(0.7455)
 H11M(0.8946) H11N(0.9003) H11O(0.9067) H48M(0.8378) H48N(0.9045) H48O(0.8561)
 H48P(0.9436) H48Q(0.9798) H48R(0.9743) H48S(0.8869) H48T(0.9545) H48U(0.9032)
 H47G(0.2211) H47H(0.1615) H47I(0.2232) H47J(0.2123) H47K(0.1554) H47L(0.2159)
 H47M(0.1889) H47N(0.1516) H47O(0.2156)
 Fixed Y: H395(0.2886) H418(0.2437) H254(0.3521) H294(0.3056) H6(0.3325)
 H398(0.2612) H251(0.2588) H127(0.1713) H170(0.2596) H274(0.2081) H167(0.1668)
 H271(0.2511) H415(0.1547) H3(0.2409) H378(0.1191) H15(0.2552) H14(0.3318)
 H283(0.0981) H282(0.0615) H147(0.2872) H43(0.356) H23(0.2525) H175(0.3235)
 H173(0.4076) H164(0.3852) H162(0.4554) H375(0.1769) H328(0.3868) H150(0.2479)
 H71(0.3645) H69(0.4961) H73(0.4324) H130(0.1189) H10A(0.5395) H10B(0.5472)
 H10C(0.5711) H87(0.1953) H85(0.1087) H84(0.0534) H83(0.0691) H20(0.0877)
 H18(0.1632) H308(0.4975) H306(0.5296) H263(0.2941) H262(0.3704) H31A(0.155)
 H31B(0.1975) H31C(0.1792) H324(0.2552) H426(0.1795) H46(0.2991) H179(0.1538)
 H178(0.2305) H326(0.2991) H60(0.4821) H58(0.522) H55(0.4846) H54(0.4359)
 H392(0.2402) H390(0.1073) H159(0.436) H158(0.4028) H387(0.036) H386(-0.0108)
 H279(0.0381) H202(0.145) H200(0.0748) H204(0.0127) H36A(0.5691) H36B(0.6176)
 H36C(0.5861) H319(0.3653) H317(0.4958) H321(0.4216) H407(0.4477) H406(0.4237)
 H12A(0.232) H12B(0.2509) H12C(0.2387) H78(0.2824) H76(0.2339) H80(0.3656)
 H211(0.3044) H209(0.4354) H208(0.4437) H207(0.3823) H186(0.285) H190(0.4162)
 H189(0.4229) H188(0.3606) H456(0.4477) H412(0.3686) H410(0.4553) H445(0.2183)
 H443(0.1929) H441(0.0932) H268(0.1119) H266(0.2012) H401(0.2444) H421(0.3766)
 H423(0.2705) H257(0.5119) H47A(-0.1009) H47B(-0.1083) H47C(-0.0596)
 H195(0.1969) H193(0.1089) H197(0.239) H299(0.3553) H297(0.2252) H314(0.0847)
 H313(0.0382) H312(0.0683) H310(0.1914) H452(0.0228) H40(0.3048) H38(0.1727)
 H48A(0.3282) H48B(0.3676) H48C(0.3689) H291(0.3681) H383(-0.0482) H381(-
 0.0067) H49(0.2338) H51(0.3664) H436(0.3632) H332(0.059) H331(0.0838)
 H335(0.2092) H333(0.1092) H35(0.1078) H34(0.0654) H67A(0.1662) H67B(0.2036)
 H67C(0.1874) H427(0.1093) H303(0.4847) H403(0.3736) H12D(0.3491) H12E(0.307)
 H12F(0.3063) H11A(0.1743) H11B(0.2082) H11C(0.2117) H302(0.4336) H45A(-0.01)
 H45B(0.0228) H45C(0.0114) H455(0.3924) H10D(0.5275) H10E(0.4747) H10F(0.5)
 H437(0.4279) H26(0.2016) H46A(0.2953) H46B(0.2904) H46C(0.3256) H74A(0.5072)
 H74B(0.5255) H74C(0.5338) H459(0.3047) H448(0.0977) H288(0.2912) H11(0.4197)
 H9(0.4894) H66(0.0904) H65(0.0367) H64(0.0579) H62(0.1865) H450(0.1532)
 H10G(0.5169) H10H(0.4822) H10I(0.5337) H434(0.2945) H35A(0.1068) H35B(0.0611)
 H35C(0.0782) H286(0.1585) H36D(0.5984) H36E(0.5466) H36F(0.5634) H138(-0.0147)
 H139(0.0303) H155(0.3421) H153(0.2096) H48D(0.2697) H48E(0.2987) H48F(0.2674)
 H10J(0.0646) H10K(0.0396) H10L(0.0216) H438(0.4276) H184(0.0104) H182(0.0678)
 H24A(0.4769) H24B(0.4593) H24C(0.453) H19A(0.3313) H19B(0.3731) H19C(0.3247)
 H20A(-0.0077) H20B(-0.0287) H20C(-0.0062) H21A(0.295) H21B(0.3027)
 H21C(0.2731) H457(0.4317) H24D(0.41) H24E(0.3724) H24F(0.4229) H33A(0.1411)
 H33B(0.1893) H33C(0.1757) H24G(0.4349) H24H(0.3829) H24I(0.4013) H36G(0.0484)
 H36H(-0.0016) H36I(0.0379) H10M(0.0632) H10N(0.1126) H10O(0.1001) H32A(0.339)
 H32B(0.301) H32C(0.3511) H32D(0.5274) H32E(0.4993) H32F(0.5175) H11D(0.2184)
 H11E(0.2418) H11F(0.1916) H10P(0.0509) H10Q(0.0665) H10R(0.0216) H35D(0.0554)
 H35E(0.0991) H35F(0.0771) H35G(0.1515) H35H(0.1418) H35I(0.1043) H43A(0.3342)
 H43B(0.3609) H43C(0.387) H19D(0.1683) H19E(0.182) H19F(0.1319) H35J(0.1965)
 H35K(0.1898) H35L(0.1565) H36J(0.0324) H36K(0.012) H36L(-0.0182) H23A(0.4716)
 H23B(0.4792) H23C(0.5183) H142(0.0997) H144(0.2327) H35M(0.6019) H35N(0.566)
 H35O(0.5725) H36M(0.6306) H36N(0.5914) H36O(0.6015) H35P(0.5224) H35Q(0.5713)
 H35R(0.5298) H12G(0.312) H12H(0.3167) H12I(0.3543) H23D(-0.0637) H23E(-0.0819)
 H23F(-0.1154) H49A(0.4055) H49B(0.3851) H49C(0.4211) H23G(0.2932) H23H(0.2993)
 H23I(0.3373) H259(0.4545) H277(0.1063) H48G(0.3796) H48H(0.3708) H48I(0.3401)
 H11G(0.5916) H11H(0.6107) H11I(0.5658) H23J(-0.1206) H23K(-0.0769) H23L(-
 0.0743) H44A(0.1362) H44B(0.1053) H44C(0.1541) H23M(0.2331) H23N(0.2434)
 H23O(0.216) H23P(-0.1046) H23Q(-0.1211) H23R(-0.1427) H49D(0.396) H49E(0.4029)
 H49F(0.3588) H24J(0.3423) H24K(0.3155) H24L(0.2995) H37A(0.2944) H37B(0.3383)
 H37C(0.3031) H11J(0.3023) H11K(0.2869) H11L(0.2774) H23S(0.4585) H23T(0.4392)
 H23U(0.4911) H23V(0.5077) H23W(0.4935) H23X(0.5325) H47D(-0.1451) H47E(-0.112)
 H47F(-0.1078) H12J(0.5682) H12K(0.6118) H12L(0.5742) H88A(0.1482) H88B(0.1166)
 H88C(0.1681) H37D(0.2302) H37E(0.2156) H37F(0.223) H36P(0.2657) H36Q(0.2625)
 H36R(0.2859) H35S(0.1795) H35T(0.1758) H35U(0.2192) H37G(0.3316) H37H(0.2832)
 H37I(0.299) H81A(0.2781) H81B(0.3308) H81C(0.3053) H35V(0.5426) H35W(0.5405)
 H35X(0.5851) H24M(0.0001) H24N(-0.0451) H24O(0.0012) H49G(-0.0618) H49H(-
 0.1004) H49I(-0.0591) H49J(-0.0395) H49K(-0.0375) H49L(-0.0836) H24P(-0.0517)
 H24Q(-0.0783) H24R(-0.0432) H31(0.0348) H29(0.0862) H49M(-0.0483) H49N(-
 0.0693) H49O(-0.0956) H24S(-0.0144) H24T(-0.0587) H24U(-0.0145) H135(-0.0497)
 H133(-0.0018) H48J(-0.1077) H48K(-0.0721) H48L(-0.121) H430(0.0327) H432(-
 0.006) H49P(0.3199) H49Q(0.3129) H49R(0.3564) H36S(-0.0051) H36T(-0.0392)
 H36U(-0.0221) H11M(0.554) H11N(0.5937) H11O(0.5441) H48M(0.5102) H48N(0.5249)
 H48O(0.4988) H48P(0.443) H48Q(0.4782) H48R(0.427) H48S(0.4419) H48T(0.4591)
 H48U(0.4934) H47G(0.1811) H47H(0.1555) H47I(0.131) H47J(0.2328) H47K(0.218)
 H47L(0.2414) H47M(0.1135) H47N(0.153) H47O(0.1434)
 Fixed Z: H395(-0.5431) H418(-0.6172) H254(-0.1919) H294(-0.3742) H6(0.3013)
 H398(-0.5806) H251(-0.2052) H127(-0.0304) H170(-0.122) H274(-0.3107) H167(-
 0.1336) H271(-0.3038) H415(-0.6258) H3(0.2922) H378(-0.5361) H15(0.2962)
 H14(0.3026) H283(-0.3469) H282(-0.3556) H147(-0.0562) H43(0.1688) H23(0.2069)
 H175(-0.0686) H173(-0.0788) H164(0.0116) H162(-0.0051) H375(-0.5278) H328(-
 0.285) H150(-0.091) H71(0.2674) H69(0.3132) H73(0.2629) H130(-0.0408)
 H10A(0.3671) H10B(0.3242) H10C(0.3418) H87(0.0941) H85(0.051) H84(0.0301)
 H83(0.0412) H20(0.2705) H18(0.2822) H308(-0.2528) H306(-0.2872) H263(-0.1879)
 H262(-0.1771) H31A(-0.2371) H31B(-0.2366) H31C(-0.1952) H324(-0.3058) H426(-
 0.6082) H46(0.136) H179(-0.1001) H178(-0.0872) H326(-0.2902) H60(0.2237)
 H58(0.2039) H55(0.1761) H54(0.1507) H392(-0.545) H390(-0.5825) H159(-0.0376)
 H158(-0.0669) H387(-0.5785) H386(-0.5776) H279(-0.3639) H202(-0.1295) H200(-
 0.1641) H204(-0.1705) H36A(-0.2551) H36B(-0.2446) H36C(-0.2882) H319(-0.2325)
 H317(-0.1888) H321(-0.2543) H407(-0.532) H406(-0.559) H12A(0.0623)
 H12B(0.0716) H12C(0.1079) H78(0.1963) H76(0.1892) H80(0.2034) H211(-0.156)
 H209(-0.1074) H208(-0.1263) H207(-0.16) H186(0.0215) H190(0.0693) H189(0.0528)
 H188(0.0207) H456(-0.6192) H412(-0.5002) H410(-0.5115) H445(-0.5149) H443(-
 0.5233) H441(-0.5228) H268(-0.2239) H266(-0.2035) H401(-0.6399) H421(-0.5878)
 H423(-0.5866) H257(-0.1564) H47A(-0.5263) H47B(-0.5016) H47C(-0.4983) H195(-
 0.0347) H193(-0.0243) H197(-0.0103) H299(-0.3969) H297(-0.4323) H314(-0.2494)
 H313(-0.2546) H312(-0.2432) H310(-0.2214) H452(-0.6604) H40(0.2381)
 H38(0.1943) H48A(-0.5693) H48B(-0.5915) H48C(-0.5686) H291(-0.3309) H383(-
 0.5647) H381(-0.5392) H49(0.087) H51(0.1241) H436(-0.4844) H332(-0.4607) H331(-
 0.4489) H335(-0.4123) H333(-0.4483) H35(0.1659) H34(0.1521) H67A(0.2682)
 H67B(0.2708) H67C(0.3116) H427(-0.6128) H303(-0.3323) H403(-0.5951)
 H12D(0.0599) H12E(0.0397) H12F(0.0335) H11A(0.2015) H11B(0.1708) H11C(0.2052)
 H302(-0.356) H45A(-0.686) H45B(-0.7036) H45C(-0.6593) H455(-0.6459)
 H10D(0.3405) H10E(0.3283) H10F(0.3694) H437(-0.4506) H26(0.1908) H46A(-0.6459)
 H46B(-0.6905) H46C(-0.6768) H74A(0.3069) H74B(0.2733) H74C(0.3202) H459(-
 0.6455) H448(-0.6545) H288(-0.2792) H11(0.3102) H9(0.3178) H66(0.2663)
 H65(0.2572) H64(0.2604) H62(0.282) H450(-0.6196) H10G(0.2592) H10H(0.2553)
 H10I(0.2714) H434(-0.4757) H35A(-0.1566) H35B(-0.1852) H35C(-0.1868) H286(-
 0.3205) H36D(-0.1806) H36E(-0.1905) H36F(-0.182) H138(-0.0848) H139(-0.0778)
 H155(-0.1067) H153(-0.1459) H48D(-0.6708) H48E(-0.6554) H48F(-0.6273)
 H10J(0.2054) H10K(0.226) H10L(0.2233) H438(-0.4389) H184(-0.1341) H182(-
 0.1104) H24A(-0.0441) H24B(-0.0343) H24C(-0.081) H19A(0.0809) H19B(0.0613)
 H19C(0.033) H20A(-0.1678) H20B(-0.1839) H20C(-0.2134) H21A(-0.2103) H21B(-
 0.1724) H21C(-0.1713) H457(-0.6038) H24D(-0.0986) H24E(-0.0739) H24F(-0.0552)
 H33A(-0.4216) H33B(-0.4014) H33C(-0.4503) H24G(0.0114) H24H(-0.0004)
 H24I(0.0069) H36G(-0.3823) H36H(-0.3761) H36I(-0.3373) H10M(0.2705)
 H10N(0.2934) H10O(0.2442) H32A(-0.3242) H32B(-0.2989) H32C(-0.2751) H32D(-
 0.1938) H32E(-0.2143) H32F(-0.2428) H11D(0.2762) H11E(0.2895) H11F(0.2651)
 H10P(0.3107) H10Q(0.3295) H10R(0.296) H35D(-0.2635) H35E(-0.2823) H35F(-
 0.2669) H35G(-0.1863) H35H(-0.2351) H35I(-0.2094) H43A(-0.4572) H43B(-0.413)
 H43C(-0.4479) H19D(0.0223) H19E(-0.0197) H19F(-0.0194) H35J(-0.3505) H35K(-
 0.3187) H35L(-0.3266) H36J(-0.4353) H36K(-0.4256) H36L(-0.4311) H23A(0.0919)
 H23B(0.0699) H23C(0.08) H142(-0.0631) H144(-0.0254) H35M(-0.1483) H35N(-
 0.1697) H35O(-0.1929) H36M(-0.2296) H36N(-0.2325) H36O(-0.2736) H35P(-0.1354)
 H35Q(-0.1437) H35R(-0.1812) H12G(0.1539) H12H(0.1223) H12I(0.1328) H23D(-
 0.1103) H23E(-0.1415) H23F(-0.121) H49A(-0.5978) H49B(-0.6128) H49C(-0.571)
 H23G(-0.0755) H23H(-0.1035) H23I(-0.0935) H259(-0.1672) H277(-0.3383) H48G(-
 0.6478) H48H(-0.6568) H48I(-0.6839) H11G(0.2522) H11H(0.2791) H11I(0.2856)
 H23J(-0.0472) H23K(-0.018) H23L(-0.0457) H44A(-0.5398) H44B(-0.5102) H44C(-
 0.4911) H23M(-0.1869) H23N(-0.1519) H23O(-0.1447) H23P(-0.1137) H23Q(-0.071)
 H23R(-0.1091) H49D(-0.5184) H49E(-0.5091) H49F(-0.5022) H24J(-0.1593) H24K(-
 0.179) H24L(-0.195) H37A(-0.4904) H37B(-0.4582) H37C(-0.4765) H11J(0.2305)
 H11K(0.2657) H11L(0.2191) H23S(0.0087) H23T(0.0492) H23U(0.0527) H23V(-0.0071)
 H23W(-0.0246) H23X(0.0147) H47D(-0.5595) H47E(-0.5786) H47F(-0.5297)
 H12J(0.1753) H12K(0.2038) H12L(0.1807) H88A(0.046) H88B(0.0787) H88C(0.0941)
 H37D(-0.4532) H37E(-0.4282) H37F(-0.4742) H36P(-0.2521) H36Q(-0.3001) H36R(-
 0.2798) H35S(-0.2474) H35T(-0.2542) H35U(-0.2263) H37G(-0.3862) H37H(-0.3767)
 H37I(-0.4111) H81A(0.204) H81B(0.2147) H81C(0.1677) H35V(-0.0831) H35W(-
 0.0918) H35X(-0.0921) H24M(-0.1344) H24N(-0.1179) H24O(-0.0861) H49G(-0.5906)
 H49H(-0.6289) H49I(-0.6159) H49J(-0.6134) H49K(-0.6607) H49L(-0.648) H24P(-
 0.1566) H24Q(-0.1502) H24R(-0.1797) H31(0.1489) H29(0.1606) H49M(-0.7111)
 H49N(-0.6942) H49O(-0.6984) H24S(-0.0545) H24T(-0.0821) H24U(-0.0733) H135(-
 0.0854) H133(-0.0594) H48J(-0.5891) H48K(-0.6088) H48L(-0.6127) H430(-0.631)
 H432(-0.6448) H49P(-0.5917) H49Q(-0.546) H49R(-0.5528) H36S(-0.3259) H36T(-
 0.3632) H36U(-0.3672) H11M(0.2764) H11N(0.2528) H11O(0.2305) H48M(-0.4955)
 H48N(-0.4681) H48O(-0.4506) H48P(-0.4399) H48Q(-0.4573) H48R(-0.4785) H48S(-
 0.5581) H48T(-0.5337) H48U(-0.5396) H47G(-0.6401) H47H(-0.634) H47I(-0.6342)
 H47J(-0.5388) H47K(-0.5764) H47L(-0.5835) H47M(-0.5755) H47N(-0.5572) H47O(-
 0.531)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              28979
_shelx_hkl_checksum              70801
_shelx_fab_checksum              33581
_olex2_submission_special_instructions 'No special instructions were received'