Tweezer-type binding cavity formed by the helical folding of a carbazole–pyridine oligomer
Jang, Hye Jin; Lee, Seungwon; An, Byung Jun; Song, Geunmoo; Jeon, Hae-Geun; Jeong, Kyu-Sung; Chemical Communications  (2022) –; doi:10.1039/D1CC06569F

data_7129519
_publ_section_title
;
 Tweezer-type binding cavity formed by the helical folding of a
 carbazole--pyridine oligomer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06569F
_journal_year                    2022
_chemical_formula_moiety
'2(C H2 Cl2), C236 H191 N15 O2, 4(H2 O), C22 H22 N2 O4, C5 H12'
_chemical_formula_sum            'C265 H237 Cl4 N17 O10'
_chemical_formula_weight         3961.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-11-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   83.483(17)
_cell_length_b                   20.589(4)
_cell_length_c                   30.137(6)
_cell_measurement_reflns_used    217123
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.516
_cell_volume                     49135(19)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.900
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       95
_diffrn_reflns_limit_h_min       -95
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            130590
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        32.500
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_min         1.294
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       Block
_exptl_crystal_F_000             16752
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2706
_refine_ls_number_reflns         40238
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.1034
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3028
_refine_ls_wR_factor_ref         0.3399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18945
_reflns_number_total             40238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06569f2.cif
_cod_data_source_block           jhj7x_a
_cod_original_cell_volume        49136(19)
_cod_database_code               7129519
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H28O(0.184) H28P(0.184) H28Q(0.141) H28R(0.141) H3(0.061)
 H16(0.054) H29(0.057) H42(0.053) H55(0.05) H68(0.069) H81(0.059) H186(0.069)
 H221(0.08) H6(0.072) H8(0.075) H11(0.076) H13(0.07) H19(0.069) H21(0.067)
 H24(0.063) H26(0.063) H32(0.078) H34(0.071) H37(0.069) H39(0.062) H45(0.06)
 H46(0.066) H47(0.061) H50(0.062) H51(0.07) H52(0.059) H58(0.057) H60(0.059)
 H63(0.064) H65(0.063) H71(0.079) H73(0.084) H76(0.078) H78(0.079) H84(0.077)
 H86(0.076) H89(0.072) H91(0.064) H93(0.073) H94(0.087) H95(0.077) H96(0.08)
 H97(0.072) H101(0.077) H102(0.089) H103(0.077) H107(0.061) H109(0.056)
 H113(0.058) H114(0.067) H115(0.059) H119(0.069) H120(0.07) H121(0.06)
 H125(0.065) H127(0.062) H131(0.068) H132(0.072) H133(0.065) H135(0.07)
 H136(0.083) H137(0.089) H138(0.083) H139(0.083) H16A(0.186) H16B(0.186)
 H16C(0.186) H17J(0.165) H17K(0.165) H17L(0.165) H17G(0.166) H17H(0.166)
 H17I(0.166) H17M(0.224) H17N(0.224) H17O(0.224) H17S(0.199) H17T(0.199)
 H17U(0.199) H17V(0.246) H17W(0.246) H17X(0.246) H17A(0.136) H17B(0.136)
 H17C(0.136) H17D(0.164) H17E(0.164) H17F(0.164) H17P(0.199) H17Q(0.199)
 H17R(0.199) H18D(0.25) H18E(0.25) H18F(0.25) H18A(0.184) H18B(0.184)
 H18C(0.184) H18G(0.267) H18H(0.267) H18I(0.267) H188(0.076) H189(0.078)
 H191(0.086) H192(0.092) H194(0.092) H195(0.106) H196(0.1) H198(0.086)
 H199(0.076) H20G(0.207) H20H(0.207) H20I(0.207) H20M(0.202) H20N(0.202)
 H20O(0.202) H20J(0.199) H20K(0.199) H20L(0.199) H20D(0.157) H20E(0.157)
 H20F(0.157) H20A(0.128) H20B(0.128) H20C(0.128) H21P(0.181) H21Q(0.181)
 H21R(0.181) H21S(0.256) H21T(0.256) H21U(0.256) H21M(0.188) H21N(0.188)
 H21O(0.188) H21J(0.194) H21K(0.194) H21L(0.194) H21D(0.16) H21E(0.16)
 H21F(0.16) H21G(0.16) H21H(0.16) H21I(0.16) H21A(0.156) H21B(0.156)
 H21C(0.156) H223(0.085) H224(0.096) H226(0.105) H227(0.127) H230(0.136)
 H229(0.13) H231(0.13) H233(0.113) H234(0.09) H23A(0.228) H23B(0.228)
 H23C(0.228) H24G(0.152) H24H(0.152) H24I(0.152) H24A(0.122) H24B(0.122)
 H24C(0.122) H24D(0.135) H24E(0.135) H24F(0.135) H24J(0.152) H24K(0.152)
 H24L(0.152) H24M(0.161) H24N(0.161) H24O(0.161) H24V(0.298) H24W(0.298)
 H24X(0.298) H24S(0.23) H24T(0.23) H24U(0.23) H24P(0.19) H24Q(0.19) H24R(0.19)
 H25G(0.285) H25H(0.285) H25I(0.285) H25A(0.305) H25B(0.305) H25C(0.305)
 H25D(0.34) H25E(0.34) H25F(0.34) H25L(0.076) H25M(0.076) H25J(0.081)
 H25K(0.081) H25P(0.082) H25Q(0.082) H25N(0.083) H25O(0.083) H261(0.092)
 H262(0.095) H268(0.097) H269(0.09) H27A(0.097) H27B(0.097) H27C(0.126)
 H27D(0.126) H28G(0.168) H28H(0.168) H28L(0.338) H28M(0.338) H28N(0.338)
 H28A(0.123) H28B(0.123) H28C(0.131) H28D(0.131) H28E(0.142) H28F(0.142)
 H28I(0.232) H28J(0.232) H28K(0.232) H29G(0.26) H29H(0.26) H29I(0.26)
 H29A(0.185) H29B(0.185) H29C(0.192) H29D(0.192) H29E(0.182) H29F(0.182)
 H29J(0.362) H29K(0.362) H29L(0.362)
 Fixed X: H28O(-0.341783) H28P(-0.340744) H28Q(-0.432445) H28R(-0.43483) H3(-
 0.390818) H16(-0.420784) H29(-0.419298) H42(-0.386858) H55(-0.423285) H68(-
 0.418827) H81(-0.387899) H186(-0.318576) H221(-0.319098) H6(-0.373365) H8(-
 0.333095) H11(-0.327281) H13(-0.355942) H19(-0.379527) H21(-0.424369) H24(-
 0.457238) H26(-0.480607) H32(-0.4796) H34(-0.459926) H37(-0.427709) H39(-
 0.380328) H45(-0.36002) H46(-0.332062) H47(-0.324708) H50(-0.324489) H51(-
 0.33226) H52(-0.360016) H58(-0.383201) H60(-0.429345) H63(-0.462213) H65(-
 0.482652) H71(-0.479138) H73(-0.457366) H76(-0.424364) H78(-0.378034) H84(-
 0.35279) H86(-0.323881) H89(-0.329632) H91(-0.36988) H93(-0.427361) H94(-
 0.454526) H95(-0.460281) H96(-0.438677) H97(-0.411813) H101(-0.475616) H102(-
 0.466696) H103(-0.438925) H107(-0.341753) H109(-0.343388) H113(-0.423869)
 H114(-0.452277) H115(-0.464978) H119(-0.466579) H120(-0.45298) H121(-0.423872)
 H125(-0.344267) H127(-0.348701) H131(-0.434882) H132(-0.462631) H133(-
 0.471286) H135(-0.424992) H136(-0.452766) H137(-0.459836) H138(-0.438969)
 H139(-0.411153) H16A(-0.332004) H16B(-0.335983) H16C(-0.317554) H17J(-
 0.305585) H17K(-0.311856) H17L(-0.299435) H17G(-0.327365) H17H(-0.316542)
 H17I(-0.308374) H17M(-0.337313) H17N(-0.322243) H17O(-0.323287) H17S(-
 0.354576) H17T(-0.358175) H17U(-0.341864) H17V(-0.320772) H17W(-0.336067)
 H17X(-0.323334) H17A(-0.484368) H17B(-0.488919) H17C(-0.503154) H17D(-
 0.485491) H17E(-0.480626) H17F(-0.499676) H17P(-0.502627) H17Q(-0.50251) H17R(-
 0.513473) H18D(-0.386577) H18E(-0.406102) H18F(-0.394205) H18A(-0.378292)
 H18B(-0.367931) H18C(-0.375984) H18G(-0.415663) H18H(-0.406869) H18I(-
 0.399052) H188(-0.287863) H189(-0.258866) H191(-0.233895) H192(-0.223929)
 H194(-0.228611) H195(-0.246384) H196(-0.275653) H198(-0.300253) H199(-
 0.310793) H20G(-0.379489) H20H(-0.38894) H20I(-0.398319) H20M(-0.410613) H20N(-
 0.419237) H20O(-0.404882) H20J(-0.374135) H20K(-0.384957) H20L(-0.374536)
 H20D(-0.497916) H20E(-0.493835) H20F(-0.51094) H20A(-0.49634) H20B(-0.501727)
 H20C(-0.512517) H21P(-0.48458) H21Q(-0.48585) H21R(-0.502323) H21S(-0.488875)
 H21T(-0.483302) H21U(-0.502529) H21M(-0.494933) H21N(-0.486869) H21O(-0.50631)
 H21J(-0.505113) H21K(-0.507429) H21L(-0.517179) H21D(-0.374257) H21E(-
 0.386145) H21F(-0.377141) H21G(-0.387218) H21H(-0.400887) H21I(-0.382772)
 H21A(-0.404688) H21B(-0.414975) H21C(-0.418948) H223(-0.296151) H224(-
 0.268198) H226(-0.239871) H227(-0.221989) H230(-0.229863) H229(-0.218508)
 H231(-0.258751) H233(-0.287137) H234(-0.303968) H23A(-0.388524) H23B(-
 0.371459) H23C(-0.383325) H24G(-0.410953) H24H(-0.413539) H24I(-0.400018)
 H24A(-0.371246) H24B(-0.385245) H24C(-0.373917) H24D(-0.496685) H24E(-
 0.486506) H24F(-0.505352) H24J(-0.497975) H24K(-0.502192) H24L(-0.512368)
 H24M(-0.484191) H24N(-0.481644) H24O(-0.499918) H24V(-0.316736) H24W(-
 0.327196) H24X(-0.315142) H24S(-0.338713) H24T(-0.32137) H24U(-0.324204) H24P(-
 0.354187) H24Q(-0.337606) H24R(-0.350141) H25G(-0.312072) H25H(-0.298612)
 H25I(-0.301184) H25A(-0.33289) H25B(-0.325466) H25C(-0.313566) H25D(-0.314548)
 H25E(-0.318514) H25F(-0.300992) H25L(-0.404873) H25M(-0.418166) H25J(-
 0.411928) H25K(-0.398038) H25P(-0.417591) H25Q(-0.406045) H25N(-0.400536)
 H25O(-0.415996) H261(-0.298811) H262(-0.287944) H268(-0.212962) H269(-
 0.223148) H27A(-0.290004) H27B(-0.27165) H27C(-0.290268) H27D(-0.272223) H28G(-
 0.300584) H28H(-0.282484) H28L(-0.284686) H28M(-0.304174) H28N(-0.293983)
 H28A(-0.240071) H28B(-0.221513) H28C(-0.228626) H28D(-0.242259) H28E(-
 0.207371) H28F(-0.22072) H28I(-0.214967) H28J(-0.210601) H28K(-0.229506) H29G(-
 0.336567) H29H(-0.345217) H29I(-0.341869) H29A(-0.319097) H29B(-0.310396)
 H29C(-0.320117) H29D(-0.3136) H29E(-0.294093) H29F(-0.287149) H29J(-0.286066)
 H29K(-0.285914) H29L(-0.271614)
 Fixed Y: H28O(-0.509895) H28P(-0.58443) H28Q(-0.732344) H28R(-0.708912) H3(-
 0.996621) H16(-1.013622) H29(-0.781605) H42(-0.750596) H55(-0.727981) H68(-
 0.489773) H81(-0.498343) H186(-0.938472) H221(-0.549179) H6(-0.816437) H8(-
 0.920032) H11(-1.039568) H13(-1.16429) H19(-1.067181) H21(-1.137624) H24(-
 1.135025) H26(-1.058421) H32(-0.753052) H34(-0.644207) H37(-0.621767) H39(-
 0.678408) H45(-0.586037) H46(-0.616295) H47(-0.700029) H50(-0.803755) H51(-
 0.882585) H52(-0.909451) H58(-0.812036) H60(-0.883885) H63(-0.869199) H65(-
 0.775075) H71(-0.464792) H73(-0.374893) H76(-0.358855) H78(-0.412966) H84(-
 0.329531) H86(-0.45906) H89(-0.577123) H91(-0.683417) H93(-1.095802) H94(-
 1.135238) H95(-1.2249) H96(-1.275446) H97(-1.237445) H101(-0.895259) H102(-
 0.823136) H103(-0.813464) H107(-0.814607) H109(-0.974043) H113(-0.95501) H114(-
 0.971254) H115(-0.918738) H119(-0.602565) H120(-0.545393) H121(-0.553462)
 H125(-0.533912) H127(-0.697025) H131(-0.684036) H132(-0.687701) H133(-
 0.624338) H135(-0.422852) H136(-0.393547) H137(-0.298864) H138(-0.232023)
 H139(-0.26237) H16A(-1.229439) H16B(-1.238726) H16C(-1.249079) H17J(-1.091507)
 H17K(-1.144104) H17L(-1.163588) H17G(-1.159253) H17H(-1.098252) H17I(-
 1.167598) H17M(-0.862685) H17N(-0.87406) H17O(-0.809525) H17S(-0.727494) H17T(-
 0.77445) H17U(-0.731301) H17V(-0.808986) H17W(-0.764248) H17X(-0.742499) H17A(-
 1.226856) H17B(-1.193696) H17C(-1.208465) H17D(-1.099601) H17E(-1.172566)
 H17F(-1.152205) H17P(-1.080025) H17Q(-1.046631) H17R(-1.108946) H18D(-1.21358)
 H18E(-1.203383) H18F(-1.194016) H18A(-1.047015) H18B(-1.111026) H18C(-
 1.096267) H18G(-1.106784) H18H(-1.042005) H18I(-1.08398) H188(-0.937599) H189(-
 0.939636) H191(-0.94106) H192(-0.941772) H194(-0.941504) H195(-0.93523) H196(-
 0.932546) H198(-0.921517) H199(-0.924936) H20G(-0.666751) H20H(-0.624395)
 H20I(-0.682167) H20M(-0.52297) H20N(-0.584155) H20O(-0.547691) H20J(-0.588564)
 H20K(-0.52514) H20L(-0.550649) H20D(-0.770639) H20E(-0.736163) H20F(-0.722028)
 H20A(-0.623218) H20B(-0.696339) H20C(-0.647547) H21P(-0.626506) H21Q(-
 0.580169) H21R(-0.606424) H21S(-0.960275) H21T(-0.935207) H21U(-0.943651)
 H21M(-0.821024) H21N(-0.890563) H21O(-0.882224) H21J(-0.834026) H21K(-
 0.782978) H21L(-0.849192) H21D(-0.904734) H21E(-0.964831) H21F(-0.953825)
 H21G(-0.866227) H21H(-0.817) H21I(-0.816894) H21A(-0.963449) H21B(-0.965833)
 H21C(-0.912281) H223(-0.597617) H224(-0.604299) H226(-0.611482) H227(-
 0.611534) H230(-0.595298) H229(-0.608516) H231(-0.581521) H233(-0.566187)
 H234(-0.572413) H23A(-0.447207) H23B(-0.409042) H23C(-0.397521) H24G(-
 0.287548) H24H(-0.355977) H24I(-0.308039) H24A(-0.316283) H24B(-0.263329)
 H24C(-0.284548) H24D(-0.499488) H24E(-0.478934) H24F(-0.457119) H24J(-
 0.348844) H24K(-0.422963) H24L(-0.379485) H24M(-0.362937) H24N(-0.312335)
 H24O(-0.331216) H24V(-0.670309) H24W(-0.731111) H24X(-0.735853) H24S(-
 0.640731) H24T(-0.626093) H24U(-0.692494) H24P(-0.73504) H24Q(-0.776141) H24R(-
 0.771232) H25G(-0.433661) H25H(-0.404882) H25I(-0.373587) H25A(-0.271174)
 H25B(-0.314982) H25C(-0.268309) H25D(-0.347598) H25E(-0.278425) H25F(-
 0.311053) H25L(-0.94789) H25M(-0.957942) H25J(-0.853433) H25K(-0.852069) H25P(-
 0.712099) H25Q(-0.713766) H25N(-0.560755) H25O(-0.545566) H261(-0.754251)
 H262(-0.753091) H268(-0.777916) H269(-0.775034) H27A(-0.795419) H27B(-
 0.793968) H27C(-0.682907) H27D(-0.683036) H28G(-0.733305) H28H(-0.730614)
 H28L(-0.608971) H28M(-0.622186) H28N(-0.635772) H28A(-0.734648) H28B(-
 0.742281) H28C(-0.821679) H28D(-0.850028) H28E(-0.8563) H28F(-0.881779) H28I(-
 0.937117) H28J(-0.970391) H28K(-0.960628) H29G(-1.01131) H29H(-1.074862) H29I(-
 1.065923) H29A(-1.136768) H29B(-1.069312) H29C(-1.119918) H29D(-1.048916)
 H29E(-1.162243) H29F(-1.096236) H29J(-1.14515) H29K(-1.069418) H29L(-1.111418)
 Fixed Z: H28O(-0.605837) H28P(-0.61366) H28Q(-0.728005) H28R(-0.77919) H3(-
 0.547551) H16(-0.469695) H29(-0.524991) H42(-0.40027) H55(-0.34434) H68(-
 0.403364) H81(-0.264135) H186(-0.362673) H221(-0.307817) H6(-0.623324) H8(-
 0.55272) H11(-0.500202) H13(-0.456301) H19(-0.321831) H21(-0.326142) H24(-
 0.387646) H26(-0.514169) H32(-0.574122) H34(-0.65418) H37(-0.660312) H39(-
 0.592571) H45(-0.466476) H46(-0.432514) H47(-0.379108) H50(-0.314808) H51(-
 0.270373) H52(-0.283758) H58(-0.205135) H60(-0.218136) H63(-0.284098) H65(-
 0.405032) H71(-0.46584) H73(-0.548915) H76(-0.552983) H78(-0.474891) H84(-
 0.293954) H86(-0.204561) H89(-0.16215) H91(-0.16224) H93(-0.561572) H94(-
 0.580253) H95(-0.542093) H96(-0.484723) H97(-0.466839) H101(-0.633965) H102(-
 0.680816) H103(-0.67356) H107(-0.471954) H109(-0.397572) H113(-0.326962) H114(-
 0.366143) H115(-0.437466) H119(-0.514767) H120(-0.559459) H121(-0.541404)
 H125(-0.336432) H127(-0.266382) H131(-0.221145) H132(-0.268603) H133(-
 0.336008) H135(-0.319354) H136(-0.351044) H137(-0.392216) H138(-0.403554)
 H139(-0.374035) H16A(-0.497856) H16B(-0.450787) H16C(-0.452255) H17J(-
 0.463338) H17K(-0.502648) H17L(-0.453499) H17G(-0.388384) H17H(-0.391556)
 H17I(-0.385271) H17M(-0.656175) H17N(-0.610135) H17O(-0.63852) H17S(-0.617909)
 H17T(-0.660906) H17U(-0.646551) H17V(-0.539929) H17W(-0.540829) H17X(-
 0.566617) H17A(-0.45294) H17B(-0.502205) H17C(-0.479975) H17D(-0.382228) H17E(-
 0.385554) H17F(-0.399663) H17P(-0.506771) H17Q(-0.45992) H17R(-0.47751) H18D(-
 0.263371) H18E(-0.275472) H18F(-0.223957) H18A(-0.245479) H18B(-0.243625)
 H18C(-0.204251) H18G(-0.242701) H18H(-0.249597) H18I(-0.20451) H188(-0.413989)
 H189(-0.376706) H191(-0.303639) H192(-0.224943) H194(-0.147957) H195(-0.10254)
 H196(-0.139185) H198(-0.212594) H199(-0.291526) H20G(-0.677775) H20H(-
 0.721445) H20I(-0.706413) H20M(-0.680591) H20N(-0.709253) H20O(-0.722403)
 H20J(-0.610968) H20K(-0.624905) H20L(-0.656418) H20D(-0.662968) H20E(-
 0.704513) H20F(-0.69517) H20A(-0.596415) H20B(-0.59797) H20C(-0.635555) H21P(-
 0.699044) H21Q(-0.659015) H21R(-0.696055) H21S(-0.340393) H21T(-0.38239) H21U(-
 0.388281) H21M(-0.291779) H21N(-0.284714) H21O(-0.309764) H21J(-0.417033)
 H21K(-0.380951) H21L(-0.387697) H21D(-0.168094) H21E(-0.185196) H21F(-
 0.131587) H21G(-0.089487) H21H(-0.118353) H21I(-0.12345) H21A(-0.120736) H21B(-
 0.174172) H21C(-0.142182) H223(-0.345091) H224(-0.331617) H226(-0.27355) H227(-
 0.197192) H230(-0.050961) H229(-0.111389) H231(-0.067583) H233(-0.124771)
 H234(-0.199531) H23A(-0.571813) H23B(-0.552931) H23C(-0.604226) H24G(-
 0.588352) H24H(-0.612396) H24I(-0.619802) H24A(-0.504952) H24B(-0.523868)
 H24C(-0.554056) H24D(-0.557132) H24E(-0.590552) H24F(-0.601467) H24J(-
 0.503758) H24K(-0.503096) H24L(-0.545316) H24M(-0.604828) H24N(-0.564306)
 H24O(-0.595627) H24V(-0.146065) H24W(-0.170236) H24X(-0.118529) H24S(-
 0.068018) H24T(-0.075813) H24U(-0.053955) H24P(-0.10434) H24Q(-0.094193) H24R(-
 0.145307) H25G(-0.26951) H25H(-0.225017) H25I(-0.27421) H25A(-0.282652) H25B(-
 0.313953) H25C(-0.276842) H25D(-0.176223) H25E(-0.19878) H25F(-0.192861) H25L(-
 0.502594) H25M(-0.541201) H25J(-0.457196) H25K(-0.470652) H25P(-0.417274)
 H25Q(-0.374572) H25N(-0.333288) H25O(-0.331759) H261(-0.248135) H262(-
 0.167082) H268(-0.180966) H269(-0.261146) H27A(-0.39824) H27B(-0.401337) H27C(-
 0.39831) H27D(-0.403771) H28G(-0.468748) H28H(-0.474297) H28L(-0.461576) H28M(-
 0.477164) H28N(-0.511846) H28A(-0.028842) H28B(-0.029746) H28C(0.018891) H28D(-
 0.0252) H28E(-0.009023) H28F(-0.054885) H28I(0.034768) H28J(-0.006764) H28K(-
 0.009422) H29G(-0.300977) H29H(-0.291121) H29I(-0.33909) H29A(-0.294785) H29B(-
 0.294751) H29C(-0.221981) H29D(-0.221878) H29E(-0.212618) H29F(-0.222893)
 H29J(-0.136604) H29K(-0.141843) H29L(-0.150995)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              7545
_shelx_fab_checksum              39902
_olex2_submission_special_instructions 'No special instructions were received'