#------------------------------------------------------------------------------
#$Date: 2022-01-08 00:51:59 +0200 (Sat, 08 Jan 2022) $
#$Revision: 271943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129519.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_7129519
loop_
_publ_author_name
'Jang, Hye Jin'
'Lee, Seungwon'
'An, Byung Jun'
'Song, Geunmoo'
'Jeon, Hae-Geun'
'Jeong, Kyu-Sung'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/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 > 2σ(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
_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.
;
_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
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
Cl1 Cl -0.33959(7) -0.5634(4) -0.54210(19) 0.355(3) Uani 1 1 d . U . . .
Cl28 Cl -0.31436(4) -0.54008(14) -0.59227(10) 0.1551(10) Uani 1 1 d . U . . .
C286 C -0.33575(13) -0.5492(5) -0.5925(4) 0.153(4) Uani 1 1 d . U . . .
H28O H -0.341783 -0.509895 -0.605837 0.184 Uiso 1 1 calc R U . . .
H28P H -0.340744 -0.584430 -0.613660 0.184 Uiso 1 1 calc R U . . .
Cl2 Cl -0.45471(3) -0.6635(2) -0.75228(10) 0.2146(19) Uani 1 1 d . U . . .
Cl29 Cl -0.45131(3) -0.79895(18) -0.78062(9) 0.1665(12) Uani 1 1 d . U . . .
C289 C -0.44077(10) -0.7243(4) -0.7583(3) 0.118(3) Uani 1 1 d . U . . .
H28Q H -0.432445 -0.732344 -0.728005 0.141 Uiso 1 1 calc R U . . .
H28R H -0.434830 -0.708912 -0.779190 0.141 Uiso 1 1 calc R U . . .
O185 O -0.31378(5) -0.8816(2) -0.44912(15) 0.0771(12) Uani 1 1 d . . . . .
O220 O -0.31863(4) -0.6690(2) -0.24865(16) 0.0719(11) Uani 1 1 d . . . . .
N3 N -0.38019(5) -0.9935(2) -0.54364(14) 0.0508(11) Uani 1 1 d . . . . .
H3 H -0.390818 -0.996621 -0.547551 0.061 Uiso 1 1 calc R U . . .
N16 N -0.42425(4) -1.03593(18) -0.45039(14) 0.0448(10) Uani 1 1 d . . . . .
H16 H -0.420784 -1.013622 -0.469695 0.054 Uiso 1 1 calc R U . . .
N29 N -0.42356(5) -0.75571(19) -0.54812(14) 0.0477(10) Uani 1 1 d . . . . .
H29 H -0.419298 -0.781605 -0.524991 0.057 Uiso 1 1 calc R U . . .
N42 N -0.37600(5) -0.75051(18) -0.39079(13) 0.0438(10) Uani 1 1 d . . . . .
H42 H -0.386858 -0.750596 -0.400270 0.053 Uiso 1 1 calc R U . . .
N55 N -0.42722(4) -0.75463(17) -0.32841(13) 0.0419(9) Uani 1 1 d . . . . .
H55 H -0.423285 -0.727981 -0.344340 0.050 Uiso 1 1 calc R U . . .
N68 N -0.42266(5) -0.4681(2) -0.42895(16) 0.0572(11) Uani 1 1 d . . . . .
H68 H -0.418827 -0.489773 -0.403364 0.069 Uiso 1 1 calc R U . . .
N81 N -0.37722(5) -0.50146(19) -0.24996(14) 0.0493(10) Uani 1 1 d . . . . .
H81 H -0.387899 -0.498343 -0.264135 0.059 Uiso 1 1 calc R U . . .
N99 N -0.43532(5) -0.9259(2) -0.59673(14) 0.0514(11) Uani 1 1 d . . . . .
N105 N -0.37458(5) -0.8827(2) -0.45651(14) 0.0457(10) Uani 1 1 d . . . . .
N111 N -0.42683(5) -0.86539(18) -0.41699(14) 0.0441(10) Uani 1 1 d . . . . .
N117 N -0.42831(5) -0.6475(2) -0.46051(14) 0.0502(10) Uani 1 1 d . . . . .
N123 N -0.37826(5) -0.6070(2) -0.33329(14) 0.0496(10) Uani 1 1 d . . . . .
N129 N -0.43157(5) -0.5837(2) -0.29991(16) 0.0533(11) Uani 1 1 d . . . . .
N186 N -0.31233(5) -0.9242(2) -0.37841(16) 0.0571(11) Uani 1 1 d . . . . .
H186 H -0.318576 -0.938472 -0.362673 0.069 Uiso 1 1 calc R U . . .
N221 N -0.31429(5) -0.5818(2) -0.29106(18) 0.0663(13) Uani 1 1 d . . . . .
H221 H -0.319098 -0.549179 -0.307817 0.080 Uiso 1 1 calc R U . . .
C1 C -0.36966(6) -1.0928(3) -0.49411(18) 0.0514(13) Uani 1 1 d . . . . .
C2 C -0.36793(6) -1.0346(3) -0.51856(18) 0.0535(14) Uani 1 1 d . . . . .
C4 C -0.37241(6) -0.9459(3) -0.56167(19) 0.0542(13) Uani 1 1 d . . . . .
C5 C -0.37980(6) -0.8932(3) -0.59113(19) 0.0535(13) Uani 1 1 d . . . . .
C6 C -0.36879(7) -0.8515(3) -0.6040(2) 0.0601(14) Uani 1 1 d . . . . .
H6 H -0.373365 -0.816437 -0.623324 0.072 Uiso 1 1 calc R U . . .
C7 C -0.35142(7) -0.8598(3) -0.5896(2) 0.0607(15) Uani 1 1 d . . . . .
C8 C -0.34471(7) -0.9133(3) -0.5623(2) 0.0626(16) Uani 1 1 d . . . . .
H8 H -0.333095 -0.920032 -0.552720 0.075 Uiso 1 1 calc R U . . .
C9 C -0.35511(6) -0.9577(3) -0.54884(18) 0.0520(13) Uani 1 1 d . . . . .
C10 C -0.35205(6) -1.0156(3) -0.52099(19) 0.0536(13) Uani 1 1 d . . . . .
C11 C -0.33774(7) -1.0531(3) -0.4988(2) 0.0633(16) Uani 1 1 d . . . . .
H11 H -0.327281 -1.039568 -0.500202 0.076 Uiso 1 1 calc R U . . .
C12 C -0.33868(6) -1.1097(3) -0.4748(2) 0.0619(15) Uani 1 1 d . . . . .
C13 C -0.35509(6) -1.1271(3) -0.47296(19) 0.0584(14) Uani 1 1 d . . . . .
H13 H -0.355942 -1.164290 -0.456301 0.070 Uiso 1 1 calc R U . . .
C14 C -0.45555(6) -1.0430(2) -0.49403(18) 0.0486(12) Uani 1 1 d . . . . .
C15 C -0.44094(6) -1.0556(2) -0.45716(19) 0.0499(13) Uani 1 1 d . . . . .
C17 C -0.41427(6) -1.0588(2) -0.40706(17) 0.0438(12) Uani 1 1 d . . . . .
C18 C -0.39733(6) -1.0481(2) -0.38366(17) 0.0471(12) Uani 1 1 d . . . . .
C19 C -0.39095(6) -1.0728(3) -0.33784(19) 0.0575(14) Uani 1 1 d . . . . .
H19 H -0.379527 -1.067181 -0.321831 0.069 Uiso 1 1 calc R U . . .
C20 C -0.40069(7) -1.1048(3) -0.31532(19) 0.0663(16) Uani 1 1 d . . . . .
C21 C -0.41759(6) -1.1151(3) -0.34014(19) 0.0560(14) Uani 1 1 d . . . . .
H21 H -0.424369 -1.137624 -0.326142 0.067 Uiso 1 1 calc R U . . .
C22 C -0.42457(6) -1.0921(2) -0.38591(18) 0.0496(12) Uani 1 1 d . . . . .
C23 C -0.44155(6) -1.0906(2) -0.41773(18) 0.0485(12) Uani 1 1 d . . . . .
C24 C -0.45692(6) -1.1127(2) -0.4142(2) 0.0526(13) Uani 1 1 d . . . . .
H24 H -0.457238 -1.135025 -0.387646 0.063 Uiso 1 1 calc R U . . .
C25 C -0.47169(6) -1.1013(3) -0.4505(2) 0.0541(13) Uani 1 1 d . . . . .
C26 C -0.47069(6) -1.0663(2) -0.48986(19) 0.0523(13) Uani 1 1 d . . . . .
H26 H -0.480607 -1.058421 -0.514169 0.063 Uiso 1 1 calc R U . . .
C27 C -0.39722(6) -0.7199(2) -0.56583(17) 0.0472(12) Uani 1 1 d . . . . .
C28 C -0.41455(6) -0.7214(2) -0.57280(18) 0.0481(12) Uani 1 1 d . . . . .
C30 C -0.44046(6) -0.7406(2) -0.56750(17) 0.0497(13) Uani 1 1 d . . . . .
C31 C -0.45443(6) -0.7620(3) -0.55547(18) 0.0523(13) Uani 1 1 d . . . . .
C32 C -0.47024(7) -0.7389(3) -0.5818(2) 0.0647(16) Uani 1 1 d . . . . .
H32 H -0.479600 -0.753052 -0.574122 0.078 Uiso 1 1 calc R U . . .
C33 C -0.47290(6) -0.6953(3) -0.6196(2) 0.0651(16) Uani 1 1 d . . . . .
C34 C -0.45868(6) -0.6740(3) -0.63012(19) 0.0595(14) Uani 1 1 d . . . . .
H34 H -0.459926 -0.644207 -0.654180 0.071 Uiso 1 1 calc R U . . .
C35 C -0.44260(6) -0.6966(3) -0.60512(18) 0.0560(14) Uani 1 1 d . . . . .
C36 C -0.42586(6) -0.6846(2) -0.60788(18) 0.0485(12) Uani 1 1 d . . . . .
C37 C -0.42005(6) -0.6460(3) -0.63708(19) 0.0574(14) Uani 1 1 d . . . . .
H37 H -0.427709 -0.621767 -0.660312 0.069 Uiso 1 1 calc R U . . .
C38 C -0.40296(6) -0.6429(3) -0.63229(18) 0.0532(13) Uani 1 1 d . . . . .
C39 C -0.39181(6) -0.6802(2) -0.59631(17) 0.0520(13) Uani 1 1 d . . . . .
H39 H -0.380328 -0.678408 -0.592571 0.062 Uiso 1 1 calc R U . . .
C40 C -0.37035(5) -0.8446(2) -0.33453(17) 0.0423(11) Uani 1 1 d . . . . .
C41 C -0.36569(6) -0.7925(2) -0.35867(16) 0.0425(11) Uani 1 1 d . . . . .
C43 C -0.36559(6) -0.7077(2) -0.40520(17) 0.0447(12) Uani 1 1 d . . . . .
C44 C -0.37052(6) -0.6564(2) -0.43653(17) 0.0457(12) Uani 1 1 d . . . . .
C45 C -0.35739(6) -0.6212(2) -0.44608(18) 0.0501(12) Uani 1 1 d . . . . .
H45 H -0.360020 -0.586037 -0.466476 0.060 Uiso 1 1 calc R U . . .
C46 C -0.34048(6) -0.6391(3) -0.42502(19) 0.0546(14) Uani 1 1 d . . . . .
H46 H -0.332062 -0.616295 -0.432514 0.066 Uiso 1 1 calc R U . . .
C47 C -0.33601(6) -0.6896(2) -0.39347(18) 0.0508(13) Uani 1 1 d . . . . .
H47 H -0.324708 -0.700029 -0.379108 0.061 Uiso 1 1 calc R U . . .
C48 C -0.34872(6) -0.7247(2) -0.38347(17) 0.0443(12) Uani 1 1 d . . . . .
C49 C -0.34870(6) -0.7789(2) -0.35250(17) 0.0461(12) Uani 1 1 d . . . . .
C50 C -0.33581(6) -0.8129(2) -0.31933(18) 0.0518(13) Uani 1 1 d . . . . .
H50 H -0.324489 -0.803755 -0.314808 0.062 Uiso 1 1 calc R U . . .
C51 C -0.34056(6) -0.8606(3) -0.2935(2) 0.0586(14) Uani 1 1 d . . . . .
H51 H -0.332260 -0.882585 -0.270373 0.070 Uiso 1 1 calc R U . . .
C52 C -0.35737(6) -0.8765(2) -0.30134(18) 0.0496(13) Uani 1 1 d . . . . .
H52 H -0.360016 -0.909451 -0.283758 0.059 Uiso 1 1 calc R U . . .
C53 C -0.45777(6) -0.7580(2) -0.37859(17) 0.0465(12) Uani 1 1 d . . . . .
C54 C -0.44368(6) -0.7749(2) -0.33977(17) 0.0431(11) Uani 1 1 d . . . . .
C56 C -0.41805(6) -0.7843(2) -0.28707(17) 0.0422(11) Uani 1 1 d . . . . .
C57 C -0.40076(6) -0.7793(2) -0.26295(17) 0.0429(11) Uani 1 1 d . . . . .
C58 C -0.39464(6) -0.8148(2) -0.22188(17) 0.0476(12) Uani 1 1 d . . . . .
H58 H -0.383201 -0.812036 -0.205135 0.057 Uiso 1 1 calc R U . . .
C59 C -0.40498(6) -0.8549(2) -0.20432(17) 0.0500(12) Uani 1 1 d . . . . .
C60 C -0.42220(6) -0.8582(2) -0.22899(17) 0.0494(12) Uani 1 1 d . . . . .
H60 H -0.429345 -0.883885 -0.218136 0.059 Uiso 1 1 calc R U . . .
C61 C -0.42856(6) -0.8225(2) -0.27020(17) 0.0486(12) Uani 1 1 d . . . . .
C62 C -0.44541(6) -0.8163(2) -0.30469(17) 0.0477(12) Uani 1 1 d . . . . .
C63 C -0.46110(6) -0.8421(3) -0.30764(18) 0.0536(13) Uani 1 1 d . . . . .
H63 H -0.462213 -0.869199 -0.284098 0.064 Uiso 1 1 calc R U . . .
C64 C -0.47531(6) -0.8272(2) -0.34624(18) 0.0513(13) Uani 1 1 d . . . . .
C65 C -0.47319(6) -0.7855(2) -0.37990(18) 0.0523(13) Uani 1 1 d . . . . .
H65 H -0.482652 -0.775075 -0.405032 0.063 Uiso 1 1 calc R U . . .
C66 C -0.39572(7) -0.4433(2) -0.44708(19) 0.0548(13) Uani 1 1 d . . . . .
C67 C -0.41305(7) -0.4409(2) -0.45455(19) 0.0528(13) Uani 1 1 d . . . . .
C69 C -0.43944(7) -0.4541(3) -0.45202(19) 0.0585(14) Uani 1 1 d . . . . .
C70 C -0.45391(7) -0.4734(2) -0.4425(2) 0.0578(14) Uani 1 1 d . . . . .
C71 C -0.46946(7) -0.4538(3) -0.4731(2) 0.0661(16) Uani 1 1 d . . . . .
H71 H -0.479138 -0.464792 -0.465840 0.079 Uiso 1 1 calc R U . . .
C72 C -0.47144(7) -0.4183(3) -0.5145(2) 0.0710(17) Uani 1 1 d . . . . .
C73 C -0.45666(7) -0.4001(3) -0.5227(2) 0.0700(17) Uani 1 1 d . . . . .
H73 H -0.457366 -0.374893 -0.548915 0.084 Uiso 1 1 calc R U . . .
C74 C -0.44084(7) -0.4180(3) -0.4934(2) 0.0623(15) Uani 1 1 d . . . . .
C75 C -0.42385(7) -0.4088(3) -0.4943(2) 0.0618(15) Uani 1 1 d . . . . .
C76 C -0.41721(8) -0.3795(3) -0.5267(2) 0.0652(15) Uani 1 1 d . . . . .
H76 H -0.424364 -0.358855 -0.552983 0.078 Uiso 1 1 calc R U . . .
C77 C -0.40010(8) -0.3813(3) -0.5195(2) 0.0633(15) Uani 1 1 d . . . . .
C78 C -0.38961(8) -0.4126(3) -0.4798(2) 0.0658(16) Uani 1 1 d . . . . .
H78 H -0.378034 -0.412966 -0.474891 0.079 Uiso 1 1 calc R U . . .
C79 C -0.37633(6) -0.6038(2) -0.20283(17) 0.0467(12) Uani 1 1 d . . . . .
C80 C -0.36904(6) -0.5500(3) -0.21856(18) 0.0498(13) Uani 1 1 d . . . . .
C82 C -0.36460(6) -0.4586(2) -0.25387(18) 0.0474(12) Uani 1 1 d . . . . .
C83 C -0.36624(6) -0.4025(3) -0.27964(19) 0.0524(13) Uani 1 1 d . . . . .
C84 C -0.35183(7) -0.3679(3) -0.2771(2) 0.0640(15) Uani 1 1 d . . . . .
H84 H -0.352790 -0.329531 -0.293954 0.077 Uiso 1 1 calc R U . . .
C85 C -0.33576(7) -0.3890(3) -0.2496(2) 0.0671(16) Uani 1 1 d . . . . .
C86 C -0.33443(7) -0.4452(3) -0.2235(2) 0.0633(15) Uani 1 1 d . . . . .
H86 H -0.323881 -0.459060 -0.204561 0.076 Uiso 1 1 calc R U . . .
C87 C -0.34878(6) -0.4814(3) -0.22538(19) 0.0557(14) Uani 1 1 d . . . . .
C88 C -0.35162(6) -0.5398(2) -0.20274(18) 0.0505(13) Uani 1 1 d . . . . .
C89 C -0.34123(7) -0.5842(3) -0.1725(2) 0.0601(15) Uani 1 1 d . . . . .
H89 H -0.329632 -0.577123 -0.162150 0.072 Uiso 1 1 calc R U . . .
C90 C -0.34762(7) -0.6386(3) -0.15712(19) 0.0580(14) Uani 1 1 d . . . . .
C91 C -0.36538(6) -0.6473(3) -0.17262(18) 0.0531(13) Uani 1 1 d . . . . .
H91 H -0.369880 -0.683417 -0.162240 0.064 Uiso 1 1 calc R U . . .
C92 C -0.41674(6) -1.1620(2) -0.51190(18) 0.0453(12) Uani 1 1 d . . . . .
C93 C -0.42962(7) -1.1320(3) -0.5461(2) 0.0610(15) Uani 1 1 d . . . . .
H93 H -0.427361 -1.095802 -0.561572 0.073 Uiso 1 1 calc R U . . .
C94 C -0.44585(7) -1.1556(3) -0.5572(2) 0.0726(17) Uani 1 1 d . . . . .
H94 H -0.454526 -1.135238 -0.580253 0.087 Uiso 1 1 calc R U . . .
C95 C -0.44930(7) -1.2091(3) -0.5345(2) 0.0645(16) Uani 1 1 d . . . . .
H95 H -0.460281 -1.224900 -0.542093 0.077 Uiso 1 1 calc R U . . .
C96 C -0.43640(7) -1.2394(3) -0.5003(2) 0.0669(16) Uani 1 1 d . . . . .
H96 H -0.438677 -1.275446 -0.484723 0.080 Uiso 1 1 calc R U . . .
C97 C -0.42047(7) -1.2164(3) -0.4896(2) 0.0602(14) Uani 1 1 d . . . . .
H97 H -0.411813 -1.237445 -0.466839 0.072 Uiso 1 1 calc R U . . .
C98 C -0.43059(7) -0.8833(3) -0.62477(19) 0.0556(14) Uani 1 1 d . . . . .
C100 C -0.45197(7) -0.9289(3) -0.59989(19) 0.0558(14) Uani 1 1 d . . . . .
C101 C -0.46426(7) -0.8916(3) -0.6315(2) 0.0644(15) Uani 1 1 d . . . . .
H101 H -0.475616 -0.895259 -0.633965 0.077 Uiso 1 1 calc R U . . .
C102 C -0.45882(8) -0.8488(3) -0.6592(2) 0.0741(17) Uani 1 1 d . . . . .
H102 H -0.466696 -0.823136 -0.680816 0.089 Uiso 1 1 calc R U . . .
C103 C -0.44237(7) -0.8437(3) -0.6555(2) 0.0641(15) Uani 1 1 d . . . . .
H103 H -0.438925 -0.813464 -0.673560 0.077 Uiso 1 1 calc R U . . .
C104 C -0.36611(6) -0.9324(2) -0.42875(17) 0.0457(12) Uani 1 1 d . . . . .
C106 C -0.36525(6) -0.8400(2) -0.47209(17) 0.0481(12) Uani 1 1 d . . . . .
C107 C -0.34775(6) -0.8448(3) -0.46056(18) 0.0505(13) Uani 1 1 d . . . . .
H107 H -0.341753 -0.814607 -0.471954 0.061 Uiso 1 1 calc R U . . .
C108 C -0.33950(6) -0.8943(3) -0.4324(2) 0.0544(14) Uani 1 1 d . . . . .
C109 C -0.34876(6) -0.9395(2) -0.41633(17) 0.0467(12) Uani 1 1 d . . . . .
H109 H -0.343388 -0.974043 -0.397572 0.056 Uiso 1 1 calc R U . . .
C110 C -0.44318(6) -0.8749(2) -0.43911(17) 0.0468(12) Uani 1 1 d . . . . .
C112 C -0.41960(6) -0.8951(2) -0.37557(17) 0.0448(12) Uani 1 1 d . . . . .
C113 C -0.42898(6) -0.9350(2) -0.35563(18) 0.0485(12) Uani 1 1 d . . . . .
H113 H -0.423869 -0.955010 -0.326962 0.058 Uiso 1 1 calc R U . . .
C114 C -0.44593(7) -0.9444(3) -0.37893(19) 0.0562(14) Uani 1 1 d . . . . .
H114 H -0.452277 -0.971254 -0.366143 0.067 Uiso 1 1 calc R U . . .
C115 C -0.45353(6) -0.9137(2) -0.42145(18) 0.0489(12) Uani 1 1 d . . . . .
H115 H -0.464978 -0.918738 -0.437466 0.059 Uiso 1 1 calc R U . . .
C116 C -0.42059(6) -0.6147(2) -0.48740(18) 0.0504(13) Uani 1 1 d . . . . .
C118 C -0.44509(6) -0.6426(2) -0.47095(18) 0.0489(12) Uani 1 1 d . . . . .
C119 C -0.45493(7) -0.6050(3) -0.50802(19) 0.0574(14) Uani 1 1 d . . . . .
H119 H -0.466579 -0.602565 -0.514767 0.069 Uiso 1 1 calc R U . . .
C120 C -0.44679(7) -0.5712(3) -0.53461(19) 0.0582(14) Uani 1 1 d . . . . .
H120 H -0.452980 -0.545393 -0.559459 0.070 Uiso 1 1 calc R U . . .
C121 C -0.42945(6) -0.5761(2) -0.52395(17) 0.0503(13) Uani 1 1 d . . . . .
H121 H -0.423872 -0.553462 -0.541404 0.060 Uiso 1 1 calc R U . . .
C122 C -0.37057(6) -0.6545(2) -0.30398(18) 0.0456(12) Uani 1 1 d . . . . .
C124 C -0.36800(6) -0.5625(3) -0.34456(19) 0.0539(14) Uani 1 1 d . . . . .
C125 C -0.35077(7) -0.5650(2) -0.32771(19) 0.0541(13) Uani 1 1 d . . . . .
H125 H -0.344267 -0.533912 -0.336432 0.065 Uiso 1 1 calc R U . . .
C126 C -0.34309(6) -0.6153(3) -0.2971(2) 0.0529(13) Uani 1 1 d . . . . .
C127 C -0.35338(6) -0.6621(3) -0.28570(19) 0.0521(13) Uani 1 1 d . . . . .
H127 H -0.348701 -0.697025 -0.266382 0.062 Uiso 1 1 calc R U . . .
C128 C -0.44792(6) -0.5855(3) -0.32809(19) 0.0527(13) Uani 1 1 d . . . . .
C130 C -0.42690(6) -0.6207(2) -0.26130(18) 0.0493(12) Uani 1 1 d . . . . .
C131 C -0.43839(7) -0.6596(3) -0.2485(2) 0.0569(14) Uani 1 1 d . . . . .
H131 H -0.434882 -0.684036 -0.221145 0.068 Uiso 1 1 calc R U . . .
C132 C -0.45491(7) -0.6614(3) -0.2766(2) 0.0598(15) Uani 1 1 d . . . . .
H132 H -0.462631 -0.687701 -0.268603 0.072 Uiso 1 1 calc R U . . .
C133 C -0.46009(6) -0.6240(2) -0.31687(19) 0.0543(13) Uani 1 1 d . . . . .
H133 H -0.471286 -0.624338 -0.336008 0.065 Uiso 1 1 calc R U . . .
C134 C -0.41492(7) -0.3458(3) -0.34379(19) 0.0548(13) Uani 1 1 d . . . . .
C135 C -0.42779(6) -0.3848(3) -0.3367(2) 0.0581(14) Uani 1 1 d . . . . .
H135 H -0.424992 -0.422852 -0.319354 0.070 Uiso 1 1 calc R U . . .
C136 C -0.44434(7) -0.3671(3) -0.3553(2) 0.0694(16) Uani 1 1 d . . . . .
H136 H -0.452766 -0.393547 -0.351044 0.083 Uiso 1 1 calc R U . . .
C137 C -0.44854(8) -0.3108(3) -0.3799(2) 0.0740(18) Uani 1 1 d . . . . .
H137 H -0.459836 -0.298864 -0.392216 0.089 Uiso 1 1 calc R U . . .
C138 C -0.43604(8) -0.2706(3) -0.3869(2) 0.0694(16) Uani 1 1 d . . . . .
H138 H -0.438969 -0.232023 -0.403554 0.083 Uiso 1 1 calc R U . . .
C139 C -0.41948(8) -0.2887(3) -0.3691(2) 0.0689(16) Uani 1 1 d . . . . .
H139 H -0.411153 -0.262370 -0.374035 0.083 Uiso 1 1 calc R U . . .
C140 C -0.39960(6) -1.1378(2) -0.50163(18) 0.0506(13) Uani 1 1 d . . . . .
C141 C -0.38577(6) -1.1166(2) -0.49558(17) 0.0480(12) Uani 1 1 d . . . . .
C142 C -0.39794(7) -0.8841(3) -0.60627(18) 0.0548(13) Uani 1 1 d . . . . .
C143 C -0.41272(7) -0.8821(3) -0.61650(18) 0.0568(14) Uani 1 1 d . . . . .
C144 C -0.45519(6) -0.9715(3) -0.56618(19) 0.0520(13) Uani 1 1 d . . . . .
C145 C -0.45537(6) -1.0039(3) -0.5336(2) 0.0535(13) Uani 1 1 d . . . . .
C146 C -0.38638(6) -1.0103(2) -0.40274(17) 0.0478(12) Uani 1 1 d . . . . .
C147 C -0.37666(6) -0.9770(2) -0.41426(17) 0.0469(12) Uani 1 1 d . . . . .
C148 C -0.37536(6) -0.7919(3) -0.50333(19) 0.0471(12) Uani 1 1 d . . . . .
C149 C -0.38542(6) -0.7580(2) -0.53119(18) 0.0449(12) Uani 1 1 d . . . . .
C150 C -0.45206(6) -0.8054(3) -0.51621(18) 0.0475(12) Uani 1 1 d . . . . .
C151 C -0.44936(6) -0.8390(3) -0.48320(19) 0.0497(13) Uani 1 1 d . . . . .
C152 C -0.40195(6) -0.8815(2) -0.35472(17) 0.0445(11) Uani 1 1 d . . . . .
C153 C -0.38762(7) -0.8634(2) -0.34456(17) 0.0476(12) Uani 1 1 d . . . . .
C154 C -0.38776(6) -0.6383(2) -0.45752(17) 0.0469(12) Uani 1 1 d . . . . .
C155 C -0.40252(7) -0.6248(2) -0.47254(17) 0.0480(12) Uani 1 1 d . . . . .
C156 C -0.45193(6) -0.6809(2) -0.44082(18) 0.0495(12) Uani 1 1 d . . . . .
C157 C -0.45545(6) -0.7156(2) -0.41297(18) 0.0478(12) Uani 1 1 d . . . . .
C158 C -0.39007(6) -0.7381(2) -0.27851(17) 0.0432(11) Uani 1 1 d . . . . .
C159 C -0.38146(6) -0.7005(2) -0.29119(17) 0.0468(12) Uani 1 1 d . . . . .
C160 C -0.37650(7) -0.5142(3) -0.3772(2) 0.0520(13) Uani 1 1 d . . . . .
C161 C -0.38495(7) -0.4787(3) -0.4083(2) 0.0556(14) Uani 1 1 d . . . . .
C162 C -0.45287(6) -0.5132(3) -0.4024(2) 0.0605(15) Uani 1 1 d . . . . .
C163 C -0.45140(6) -0.5472(3) -0.3679(2) 0.0550(13) Uani 1 1 d . . . . .
C164 C -0.40944(7) -0.6169(2) -0.23519(18) 0.0508(13) Uani 1 1 d . . . . .
C165 C -0.39418(7) -0.6121(2) -0.21922(17) 0.0496(12) Uani 1 1 d . . . . .
C166 C -0.38302(7) -0.3802(3) -0.30636(19) 0.0539(13) Uani 1 1 d . . . . .
C167 C -0.39758(7) -0.3642(2) -0.32408(18) 0.0522(13) Uani 1 1 d . . . . .
C168 C -0.32377(7) -1.1512(3) -0.4527(2) 0.0764(18) Uani 1 1 d . . . . .
C169 C -0.32770(9) -1.2241(3) -0.4645(4) 0.124(3) Uani 1 1 d . . . . .
H16A H -0.332004 -1.229439 -0.497856 0.186 Uiso 1 1 calc R U . . .
H16B H -0.335983 -1.238726 -0.450787 0.186 Uiso 1 1 calc R U . . .
H16C H -0.317554 -1.249079 -0.452255 0.186 Uiso 1 1 calc R U . . .
C170 C -0.30877(8) -1.1362(4) -0.4696(3) 0.110(3) Uani 1 1 d . . . . .
H17J H -0.305585 -1.091507 -0.463338 0.165 Uiso 1 1 calc R U . . .
H17K H -0.311856 -1.144104 -0.502648 0.165 Uiso 1 1 calc R U . . .
H17L H -0.299435 -1.163588 -0.453499 0.165 Uiso 1 1 calc R U . . .
C171 C -0.31852(9) -1.1433(4) -0.3995(3) 0.111(3) Uani 1 1 d . . . . .
H17G H -0.327365 -1.159253 -0.388384 0.166 Uiso 1 1 calc R U . . .
H17H H -0.316542 -1.098252 -0.391556 0.166 Uiso 1 1 calc R U . . .
H17I H -0.308374 -1.167598 -0.385271 0.166 Uiso 1 1 calc R U . . .
C172 C -0.33951(8) -0.8118(3) -0.6017(2) 0.0700(17) Uani 1 1 d . . . . .
C173 C -0.32974(13) -0.8421(4) -0.6290(4) 0.149(4) Uani 1 1 d . U . . .
H17M H -0.337313 -0.862685 -0.656175 0.224 Uiso 1 1 calc R U . . .
H17N H -0.322243 -0.874060 -0.610135 0.224 Uiso 1 1 calc R U . . .
H17O H -0.323287 -0.809525 -0.638520 0.224 Uiso 1 1 calc R U . . .
C174 C -0.34952(11) -0.7557(4) -0.6350(4) 0.132(3) Uani 1 1 d . U . . .
H17S H -0.354576 -0.727494 -0.617909 0.199 Uiso 1 1 calc R U . . .
H17T H -0.358175 -0.774450 -0.660906 0.199 Uiso 1 1 calc R U . . .
H17U H -0.341864 -0.731301 -0.646551 0.199 Uiso 1 1 calc R U . . .
C175 C -0.32899(14) -0.7790(5) -0.5585(3) 0.164(4) Uani 1 1 d . U . . .
H17V H -0.320772 -0.808986 -0.539929 0.246 Uiso 1 1 calc R U . . .
H17W H -0.336067 -0.764248 -0.540829 0.246 Uiso 1 1 calc R U . . .
H17X H -0.323334 -0.742499 -0.566617 0.246 Uiso 1 1 calc R U . . .
C176 C -0.48884(6) -1.1282(3) -0.4499(2) 0.0567(14) Uani 1 1 d . . . . .
C177 C -0.49158(9) -1.1957(3) -0.4735(3) 0.090(2) Uani 1 1 d . . . . .
H17A H -0.484368 -1.226856 -0.452940 0.136 Uiso 1 1 calc R U . . .
H17B H -0.488919 -1.193696 -0.502205 0.136 Uiso 1 1 calc R U . . .
H17C H -0.503154 -1.208465 -0.479975 0.136 Uiso 1 1 calc R U . . .
C178 C -0.48864(8) -1.1392(4) -0.3997(3) 0.109(3) Uani 1 1 d . . . . .
H17D H -0.485491 -1.099601 -0.382228 0.164 Uiso 1 1 calc R U . . .
H17E H -0.480626 -1.172566 -0.385554 0.164 Uiso 1 1 calc R U . . .
H17F H -0.499676 -1.152205 -0.399663 0.164 Uiso 1 1 calc R U . . .
C179 C -0.50309(7) -1.0874(4) -0.4757(4) 0.132(4) Uani 1 1 d . . . . .
H17P H -0.502627 -1.080025 -0.506771 0.199 Uiso 1 1 calc R U . . .
H17Q H -0.502510 -1.046631 -0.459920 0.199 Uiso 1 1 calc R U . . .
H17R H -0.513473 -1.108946 -0.477510 0.199 Uiso 1 1 calc R U . . .
C180 C -0.39339(8) -1.1269(4) -0.2649(2) 0.086(2) Uani 1 1 d . U . . .
C181 C -0.39519(14) -1.1886(5) -0.2564(3) 0.167(4) Uani 1 1 d . U . . .
H18D H -0.386577 -1.213580 -0.263371 0.250 Uiso 1 1 calc R U . . .
H18E H -0.406102 -1.203383 -0.275472 0.250 Uiso 1 1 calc R U . . .
H18F H -0.394205 -1.194016 -0.223957 0.250 Uiso 1 1 calc R U . . .
C182 C -0.37744(11) -1.0921(4) -0.2370(3) 0.123(3) Uani 1 1 d . U . . .
H18A H -0.378292 -1.047015 -0.245479 0.184 Uiso 1 1 calc R U . . .
H18B H -0.367931 -1.111026 -0.243625 0.184 Uiso 1 1 calc R U . . .
H18C H -0.375984 -1.096267 -0.204251 0.184 Uiso 1 1 calc R U . . .
C183 C -0.40500(15) -1.0854(6) -0.2375(4) 0.178(5) Uani 1 1 d . U . . .
H18G H -0.415663 -1.106784 -0.242701 0.267 Uiso 1 1 calc R U . . .
H18H H -0.406869 -1.042005 -0.249597 0.267 Uiso 1 1 calc R U . . .
H18I H -0.399052 -1.083980 -0.204510 0.267 Uiso 1 1 calc R U . . .
C184 C -0.32063(7) -0.9001(3) -0.4206(2) 0.0565(14) Uani 1 1 d . . . . .
C187 C -0.29452(6) -0.9296(2) -0.3558(2) 0.0586(15) Uani 1 1 d . . . . .
C188 C -0.28363(7) -0.9353(3) -0.3815(2) 0.0637(15) Uani 1 1 d . . . . .
H188 H -0.287863 -0.937599 -0.413989 0.076 Uiso 1 1 calc R U . . .
C189 C -0.26614(7) -0.9377(3) -0.3589(2) 0.0651(16) Uani 1 1 d . . . . .
H189 H -0.258866 -0.939636 -0.376706 0.078 Uiso 1 1 calc R U . . .
C190 C -0.25958(7) -0.9373(3) -0.3111(2) 0.0614(15) Uani 1 1 d . . . . .
C191 C -0.24144(7) -0.9398(3) -0.2866(3) 0.0717(18) Uani 1 1 d . . . . .
H191 H -0.233895 -0.941060 -0.303639 0.086 Uiso 1 1 calc R U . . .
C192 C -0.23555(8) -0.9401(3) -0.2394(3) 0.0770(19) Uani 1 1 d . . . . .
H192 H -0.223929 -0.941772 -0.224943 0.092 Uiso 1 1 calc R U . . .
C193 C -0.24617(8) -0.9381(3) -0.2106(3) 0.0698(17) Uani 1 1 d . . . . .
C194 C -0.24020(9) -0.9388(3) -0.1627(3) 0.0764(18) Uani 1 1 d . . . . .
H194 H -0.228611 -0.941504 -0.147957 0.092 Uiso 1 1 calc R U . . .
C195 C -0.25085(9) -0.9355(3) -0.1350(3) 0.088(2) Uani 1 1 d . . . . .
H195 H -0.246384 -0.935230 -0.102540 0.106 Uiso 1 1 calc R U . . .
C196 C -0.26842(9) -0.9327(3) -0.1571(2) 0.0833(19) Uani 1 1 d . . . . .
H196 H -0.275653 -0.932546 -0.139185 0.100 Uiso 1 1 calc R U . . .
C197 C -0.27511(7) -0.9303(3) -0.2061(2) 0.0680(16) Uani 1 1 d . . . . .
C198 C -0.29287(7) -0.9254(3) -0.2300(2) 0.0717(17) Uani 1 1 d . . . . .
H198 H -0.300253 -0.921517 -0.212594 0.086 Uiso 1 1 calc R U . . .
C199 C -0.29915(7) -0.9264(3) -0.2773(2) 0.0634(15) Uani 1 1 d . . . . .
H199 H -0.310793 -0.924936 -0.291526 0.076 Uiso 1 1 calc R U . . .
C200 C -0.28859(6) -0.9296(3) -0.3060(2) 0.0562(14) Uani 1 1 d . . . . .
C201 C -0.27055(7) -0.9340(3) -0.2836(2) 0.0626(15) Uani 1 1 d . . . . .
C202 C -0.26411(7) -0.9340(3) -0.2336(2) 0.0644(16) Uani 1 1 d . . . . .
C203 C -0.39600(7) -0.6032(3) -0.66454(19) 0.0566(14) Uani 1 1 d . . . . .
C204 C -0.39016(13) -0.6482(4) -0.6953(3) 0.138(3) Uani 1 1 d . U . . .
H20G H -0.379489 -0.666751 -0.677775 0.207 Uiso 1 1 calc R U . . .
H20H H -0.388940 -0.624395 -0.721445 0.207 Uiso 1 1 calc R U . . .
H20I H -0.398319 -0.682167 -0.706413 0.207 Uiso 1 1 calc R U . . .
C205 C -0.40882(10) -0.5608(4) -0.6971(3) 0.135(4) Uani 1 1 d . U . . .
H20M H -0.410613 -0.522970 -0.680591 0.202 Uiso 1 1 calc R U . . .
H20N H -0.419237 -0.584155 -0.709253 0.202 Uiso 1 1 calc R U . . .
H20O H -0.404882 -0.547691 -0.722403 0.202 Uiso 1 1 calc R U . . .
C206 C -0.38105(11) -0.5633(4) -0.6367(3) 0.133(3) Uani 1 1 d . U . . .
H20J H -0.374135 -0.588564 -0.610968 0.199 Uiso 1 1 calc R U . . .
H20K H -0.384957 -0.525140 -0.624905 0.199 Uiso 1 1 calc R U . . .
H20L H -0.374536 -0.550649 -0.656418 0.199 Uiso 1 1 calc R U . . .
C207 C -0.49070(7) -0.6742(3) -0.6477(2) 0.0727(18) Uani 1 1 d . . . . .
C208 C -0.49916(8) -0.7312(4) -0.6808(3) 0.105(3) Uani 1 1 d . . . . .
H20D H -0.497916 -0.770639 -0.662968 0.157 Uiso 1 1 calc R U . . .
H20E H -0.493835 -0.736163 -0.704513 0.157 Uiso 1 1 calc R U . . .
H20F H -0.510940 -0.722028 -0.695170 0.157 Uiso 1 1 calc R U . . .
C209 C -0.50129(8) -0.6589(3) -0.6166(2) 0.086(2) Uani 1 1 d . . . . .
H20A H -0.496340 -0.623218 -0.596415 0.128 Uiso 1 1 calc R U . . .
H20B H -0.501727 -0.696339 -0.597970 0.128 Uiso 1 1 calc R U . . .
H20C H -0.512517 -0.647547 -0.635555 0.128 Uiso 1 1 calc R U . . .
C210 C -0.49088(8) -0.6167(4) -0.6782(3) 0.121(3) Uani 1 1 d . . . . .
H21P H -0.484580 -0.626506 -0.699044 0.181 Uiso 1 1 calc R U . . .
H21Q H -0.485850 -0.580169 -0.659015 0.181 Uiso 1 1 calc R U . . .
H21R H -0.502323 -0.606424 -0.696055 0.181 Uiso 1 1 calc R U . . .
C211 C -0.49242(6) -0.8584(3) -0.3498(2) 0.0639(16) Uani 1 1 d . . . . .
C212 C -0.49171(12) -0.9317(5) -0.3669(4) 0.171(5) Uani 1 1 d . . . . .
H21S H -0.488875 -0.960275 -0.340393 0.256 Uiso 1 1 calc R U . . .
H21T H -0.483302 -0.935207 -0.382390 0.256 Uiso 1 1 calc R U . . .
H21U H -0.502529 -0.943651 -0.388281 0.256 Uiso 1 1 calc R U . . .
C213 C -0.49538(8) -0.8635(5) -0.3053(2) 0.126(4) Uani 1 1 d . . . . .
H21M H -0.494933 -0.821024 -0.291779 0.188 Uiso 1 1 calc R U . . .
H21N H -0.486869 -0.890563 -0.284714 0.188 Uiso 1 1 calc R U . . .
H21O H -0.506310 -0.882224 -0.309764 0.188 Uiso 1 1 calc R U . . .
C214 C -0.50683(8) -0.8285(5) -0.3872(3) 0.129(3) Uani 1 1 d . U . . .
H21J H -0.505113 -0.834026 -0.417033 0.194 Uiso 1 1 calc R U . . .
H21K H -0.507429 -0.782978 -0.380951 0.194 Uiso 1 1 calc R U . . .
H21L H -0.517179 -0.849192 -0.387697 0.194 Uiso 1 1 calc R U . . .
C215 C -0.39728(6) -0.8927(3) -0.15832(17) 0.0532(13) Uani 1 1 d . . . . .
C216 C -0.38233(9) -0.9327(4) -0.1611(3) 0.106(3) Uani 1 1 d . . . . .
H21D H -0.374257 -0.904734 -0.168094 0.160 Uiso 1 1 calc R U . . .
H21E H -0.386145 -0.964831 -0.185196 0.160 Uiso 1 1 calc R U . . .
H21F H -0.377141 -0.953825 -0.131587 0.160 Uiso 1 1 calc R U . . .
C217 C -0.39151(11) -0.8437(4) -0.1188(2) 0.107(3) Uani 1 1 d . . . . .
H21G H -0.387218 -0.866227 -0.089487 0.160 Uiso 1 1 calc R U . . .
H21H H -0.400887 -0.817000 -0.118353 0.160 Uiso 1 1 calc R U . . .
H21I H -0.382772 -0.816894 -0.123450 0.160 Uiso 1 1 calc R U . . .
C218 C -0.41017(9) -0.9378(4) -0.1479(3) 0.104(3) Uani 1 1 d . . . . .
H21A H -0.404688 -0.963449 -0.120736 0.156 Uiso 1 1 calc R U . . .
H21B H -0.414975 -0.965833 -0.174172 0.156 Uiso 1 1 calc R U . . .
H21C H -0.418948 -0.912281 -0.142182 0.156 Uiso 1 1 calc R U . . .
C219 C -0.32438(7) -0.6264(3) -0.2766(2) 0.0604(15) Uani 1 1 d . . . . .
C222 C -0.29676(7) -0.5883(3) -0.2793(2) 0.0706(17) Uani 1 1 d . . . . .
C223 C -0.28910(8) -0.5960(3) -0.3143(2) 0.0709(17) Uani 1 1 d . . . . .
H223 H -0.296151 -0.597617 -0.345091 0.085 Uiso 1 1 calc R U . . .
C224 C -0.27258(8) -0.6013(3) -0.3069(3) 0.080(2) Uani 1 1 d . . . . .
H224 H -0.268198 -0.604299 -0.331617 0.096 Uiso 1 1 calc R U . . .
C225 C -0.26145(8) -0.6021(3) -0.2576(3) 0.081(2) Uani 1 1 d . . . . .
C226 C -0.24425(9) -0.6078(3) -0.2489(3) 0.088(2) Uani 1 1 d . . . . .
H226 H -0.239871 -0.611482 -0.273550 0.105 Uiso 1 1 calc R U . . .
C227 C -0.23359(9) -0.6080(3) -0.2033(4) 0.106(3) Uani 1 1 d . . . . .
H227 H -0.221989 -0.611534 -0.197192 0.127 Uiso 1 1 calc R U . . .
C230 C -0.23689(6) -0.5951(3) -0.08185(15) 0.113(3) Uani 1 1 d G U . . .
H230 H -0.229863 -0.595298 -0.050961 0.136 Uiso 1 1 calc R U . . .
C229 C -0.23009(4) -0.6030(2) -0.1181(2) 0.108(3) Uani 1 1 d G U . . .
H229 H -0.218508 -0.608516 -0.111389 0.130 Uiso 1 1 calc R U . . .
C228 C -0.24059(5) -0.6027(2) -0.16422(18) 0.086(2) Uani 1 1 d G . . . .
C237 C -0.25790(5) -0.5944(2) -0.17417(15) 0.0768(19) Uani 1 1 d G . . . .
C232 C -0.26470(4) -0.5865(2) -0.13797(18) 0.083(2) Uani 1 1 d G . . . .
C231 C -0.25420(6) -0.5868(2) -0.09181(16) 0.108(3) Uani 1 1 d G . . . .
H231 H -0.258751 -0.581521 -0.067583 0.130 Uiso 1 1 calc R U . . .
C233 C -0.28255(9) -0.5751(4) -0.1485(3) 0.094(2) Uani 1 1 d . . . . .
H233 H -0.287137 -0.566187 -0.124771 0.113 Uiso 1 1 calc R U . . .
C234 C -0.29241(8) -0.5777(3) -0.1934(3) 0.0748(18) Uani 1 1 d . . . . .
H234 H -0.303968 -0.572413 -0.199531 0.090 Uiso 1 1 calc R U . . .
C235 C -0.28669(7) -0.5876(3) -0.2315(2) 0.0615(15) Uani 1 1 d . . . . .
C236 C -0.26895(7) -0.5961(3) -0.2225(2) 0.0711(17) Uani 1 1 d . . . . .
C238 C -0.39213(9) -0.3518(3) -0.5552(2) 0.0753(18) Uani 1 1 d . . . . .
C239 C -0.38299(14) -0.4066(4) -0.5727(3) 0.152(4) Uani 1 1 d . U . . .
H23A H -0.388524 -0.447207 -0.571813 0.228 Uiso 1 1 calc R U . . .
H23B H -0.371459 -0.409042 -0.552931 0.228 Uiso 1 1 calc R U . . .
H23C H -0.383325 -0.397521 -0.604226 0.228 Uiso 1 1 calc R U . . .
C240 C -0.40539(9) -0.3232(4) -0.5979(2) 0.101(2) Uani 1 1 d . . . . .
H24G H -0.410953 -0.287548 -0.588352 0.152 Uiso 1 1 calc R U . . .
H24H H -0.413539 -0.355977 -0.612396 0.152 Uiso 1 1 calc R U . . .
H24I H -0.400018 -0.308039 -0.619802 0.152 Uiso 1 1 calc R U . . .
C241 C -0.37947(8) -0.2992(3) -0.5324(2) 0.0815(19) Uani 1 1 d . . . . .
H24A H -0.371246 -0.316283 -0.504952 0.122 Uiso 1 1 calc R U . . .
H24B H -0.385245 -0.263329 -0.523868 0.122 Uiso 1 1 calc R U . . .
H24C H -0.373917 -0.284548 -0.554056 0.122 Uiso 1 1 calc R U . . .
C242 C -0.48893(8) -0.4021(3) -0.5473(3) 0.086(2) Uani 1 1 d . . . . .
C243 C -0.49496(8) -0.4656(3) -0.5770(3) 0.090(2) Uani 1 1 d . . . . .
H24D H -0.496685 -0.499488 -0.557132 0.135 Uiso 1 1 calc R U . . .
H24E H -0.486506 -0.478934 -0.590552 0.135 Uiso 1 1 calc R U . . .
H24F H -0.505352 -0.457119 -0.601467 0.135 Uiso 1 1 calc R U . . .
C244 C -0.50149(8) -0.3870(4) -0.5227(3) 0.102(2) Uani 1 1 d . . . . .
H24J H -0.497975 -0.348844 -0.503758 0.152 Uiso 1 1 calc R U . . .
H24K H -0.502192 -0.422963 -0.503096 0.152 Uiso 1 1 calc R U . . .
H24L H -0.512368 -0.379485 -0.545316 0.152 Uiso 1 1 calc R U . . .
C245 C -0.48864(8) -0.3470(4) -0.5812(3) 0.108(3) Uani 1 1 d . U . . .
H24M H -0.484191 -0.362937 -0.604828 0.161 Uiso 1 1 calc R U . . .
H24N H -0.481644 -0.312335 -0.564306 0.161 Uiso 1 1 calc R U . . .
H24O H -0.499918 -0.331216 -0.595627 0.161 Uiso 1 1 calc R U . . .
C246 C -0.33605(7) -0.6890(3) -0.1249(2) 0.0701(17) Uani 1 1 d . . . . .
C247 C -0.32272(14) -0.7081(6) -0.1412(4) 0.198(6) Uani 1 1 d . U . . .
H24V H -0.316736 -0.670309 -0.146065 0.298 Uiso 1 1 calc R U . . .
H24W H -0.327196 -0.731111 -0.170236 0.298 Uiso 1 1 calc R U . . .
H24X H -0.315142 -0.735853 -0.118529 0.298 Uiso 1 1 calc R U . . .
C248 C -0.32948(13) -0.6593(5) -0.0762(3) 0.153(4) Uani 1 1 d . U . . .
H24S H -0.338713 -0.640731 -0.068018 0.230 Uiso 1 1 calc R U . . .
H24T H -0.321370 -0.626093 -0.075813 0.230 Uiso 1 1 calc R U . . .
H24U H -0.324204 -0.692494 -0.053955 0.230 Uiso 1 1 calc R U . . .
C249 C -0.34534(11) -0.7483(4) -0.1164(3) 0.127(3) Uani 1 1 d . U . . .
H24P H -0.354187 -0.735040 -0.104340 0.190 Uiso 1 1 calc R U . . .
H24Q H -0.337606 -0.776141 -0.094193 0.190 Uiso 1 1 calc R U . . .
H24R H -0.350141 -0.771232 -0.145307 0.190 Uiso 1 1 calc R U . . .
C250 C -0.31995(7) -0.3494(3) -0.2472(2) 0.084(2) Uani 1 1 d D . . . .
C251 C -0.30675(11) -0.3945(4) -0.2547(4) 0.190(5) Uani 1 1 d D U . . .
H25G H -0.312072 -0.433661 -0.269510 0.285 Uiso 1 1 calc R U . . .
H25H H -0.298612 -0.404882 -0.225017 0.285 Uiso 1 1 calc R U . . .
H25I H -0.301184 -0.373587 -0.274210 0.285 Uiso 1 1 calc R U . . .
C252 C -0.32327(12) -0.2961(4) -0.2835(3) 0.203(5) Uani 1 1 d D U . . .
H25A H -0.332890 -0.271174 -0.282652 0.305 Uiso 1 1 calc R U . . .
H25B H -0.325466 -0.314982 -0.313953 0.305 Uiso 1 1 calc R U . . .
H25C H -0.313566 -0.268309 -0.276842 0.305 Uiso 1 1 calc R U . . .
C253 C -0.31285(15) -0.3188(5) -0.1994(2) 0.227(6) Uani 1 1 d D U . . .
H25D H -0.314548 -0.347598 -0.176223 0.340 Uiso 1 1 calc R U . . .
H25E H -0.318514 -0.278425 -0.198780 0.340 Uiso 1 1 calc R U . . .
H25F H -0.300992 -0.311053 -0.192861 0.340 Uiso 1 1 calc R U . . .
O254 O -0.41098(4) -0.97785(16) -0.51892(12) 0.0509(8) Uani 1 1 d G . . . .
H25L H -0.404873 -0.947890 -0.502594 0.076 Uiso 1 1 d G U . . .
H25M H -0.418166 -0.957942 -0.541201 0.076 Uiso 1 1 d G U . . .
O255 O -0.40874(4) -0.85309(18) -0.48138(12) 0.0540(9) Uani 1 1 d G . . . .
H25J H -0.411928 -0.853433 -0.457196 0.081 Uiso 1 1 d G U . . .
H25K H -0.398038 -0.852069 -0.470652 0.081 Uiso 1 1 d G U . . .
O256 O -0.41061(4) -0.73723(17) -0.39843(13) 0.0547(9) Uani 1 1 d G . . . .
H25P H -0.417591 -0.712099 -0.417274 0.082 Uiso 1 1 d G U . . .
H25Q H -0.406045 -0.713766 -0.374572 0.082 Uiso 1 1 d G U . . .
O257 O -0.40750(4) -0.52947(16) -0.33740(13) 0.0551(9) Uani 1 1 d G . . . .
H25N H -0.400536 -0.560755 -0.333288 0.083 Uiso 1 1 d G U . . .
H25O H -0.415996 -0.545566 -0.331759 0.083 Uiso 1 1 d G U . . .
O274 O -0.29934(5) -0.76378(19) -0.33482(18) 0.0848(14) Uani 1 1 d . . . . .
O275 O -0.26583(6) -0.7599(2) -0.0867(2) 0.0987(15) Uani 1 1 d . . . . .
O276 O -0.21265(6) -0.7731(2) -0.0980(2) 0.1047(16) Uani 1 1 d . . . . .
O277 O -0.24624(6) -0.7735(2) -0.3435(2) 0.0963(15) Uani 1 1 d . . . . .
N258 N -0.27266(6) -0.7704(2) -0.3379(2) 0.0743(14) Uani 1 1 d . . . . .
N265 N -0.23905(6) -0.7664(3) -0.0923(2) 0.0850(17) Uani 1 1 d . . . . .
C259 C -0.28381(8) -0.7653(3) -0.3126(3) 0.079(2) Uani 1 1 d . . . . .
C260 C -0.27692(7) -0.7639(3) -0.2608(3) 0.0684(16) Uani 1 1 d . . . . .
C261 C -0.28721(8) -0.7579(3) -0.2338(3) 0.077(2) Uani 1 1 d . . . . .
H261 H -0.298811 -0.754251 -0.248135 0.092 Uiso 1 1 calc R U . . .
C262 C -0.28066(8) -0.7570(3) -0.1848(3) 0.0789(19) Uani 1 1 d . . . . .
H262 H -0.287944 -0.753091 -0.167082 0.095 Uiso 1 1 calc R U . . .
C263 C -0.26345(8) -0.7619(3) -0.1625(3) 0.0771(19) Uani 1 1 d . . . . .
C264 C -0.25713(9) -0.7627(3) -0.1120(3) 0.0818(19) Uani 1 1 d . . . . .
C266 C -0.22817(9) -0.7701(3) -0.1172(3) 0.084(2) Uani 1 1 d . . . . .
C267 C -0.23489(8) -0.7712(3) -0.1682(3) 0.078(2) Uani 1 1 d . . . . .
C268 C -0.22456(8) -0.7749(3) -0.1956(3) 0.081(2) Uani 1 1 d . . . . .
H268 H -0.212962 -0.777916 -0.180966 0.097 Uiso 1 1 calc R U . . .
C269 C -0.23059(7) -0.7743(3) -0.2438(3) 0.0747(19) Uani 1 1 d . . . . .
H269 H -0.223148 -0.775034 -0.261146 0.090 Uiso 1 1 calc R U . . .
C270 C -0.24840(7) -0.7725(3) -0.2668(3) 0.0720(18) Uani 1 1 d . . . . .
C271 C -0.25497(8) -0.7717(3) -0.3169(3) 0.077(2) Uani 1 1 d . . . . .
C272 C -0.25903(7) -0.7685(3) -0.2389(3) 0.073(2) Uani 1 1 d . . . . .
C273 C -0.25272(7) -0.7664(3) -0.1898(3) 0.0734(18) Uani 1 1 d . . . . .
C278 C -0.27952(8) -0.7711(3) -0.3892(3) 0.081(2) Uani 1 1 d . . . . .
H27A H -0.290004 -0.795419 -0.398240 0.097 Uiso 1 1 calc R U . . .
H27B H -0.271650 -0.793968 -0.401337 0.097 Uiso 1 1 calc R U . . .
C279 C -0.28279(10) -0.7068(4) -0.4114(3) 0.105(2) Uani 1 1 d . . . . .
H27C H -0.290268 -0.682907 -0.398310 0.126 Uiso 1 1 calc R U . . .
H27D H -0.272223 -0.683036 -0.403771 0.126 Uiso 1 1 calc R U . . .
C280 C -0.29009(14) -0.7091(5) -0.4605(4) 0.140(4) Uani 1 1 d . . . . .
H28G H -0.300584 -0.733305 -0.468748 0.168 Uiso 1 1 calc R U . . .
H28H H -0.282484 -0.730614 -0.474297 0.168 Uiso 1 1 calc R U . . .
C281 C -0.29358(19) -0.6369(7) -0.4797(5) 0.225(6) Uani 1 1 d . U . . .
H28L H -0.284686 -0.608971 -0.461576 0.338 Uiso 1 1 calc R U . . .
H28M H -0.304174 -0.622186 -0.477164 0.338 Uiso 1 1 calc R U . . .
H28N H -0.293983 -0.635772 -0.511846 0.338 Uiso 1 1 calc R U . . .
C282 C -0.23258(9) -0.7624(4) -0.0392(3) 0.103(3) Uani 1 1 d . . . . .
H28A H -0.240071 -0.734648 -0.028842 0.123 Uiso 1 1 calc R U . . .
H28B H -0.221513 -0.742281 -0.029746 0.123 Uiso 1 1 calc R U . . .
C283 C -0.23127(10) -0.8293(4) -0.0144(3) 0.109(3) Uani 1 1 d . . . . .
H28C H -0.228626 -0.821679 0.018891 0.131 Uiso 1 1 calc R U . . .
H28D H -0.242259 -0.850028 -0.025200 0.131 Uiso 1 1 calc R U . . .
C284 C -0.21850(10) -0.8756(4) -0.0216(3) 0.118(3) Uani 1 1 d . . . . .
H28E H -0.207371 -0.856300 -0.009023 0.142 Uiso 1 1 calc R U . . .
H28F H -0.220720 -0.881779 -0.054885 0.142 Uiso 1 1 calc R U . . .
C285 C -0.21838(14) -0.9422(5) 0.0014(3) 0.155(4) Uani 1 1 d . . . . .
H28I H -0.214967 -0.937117 0.034768 0.232 Uiso 1 1 calc R U . . .
H28J H -0.210601 -0.970391 -0.006764 0.232 Uiso 1 1 calc R U . . .
H28K H -0.229506 -0.960628 -0.009422 0.232 Uiso 1 1 calc R U . . .
C291 C -0.33759(12) -1.0574(6) -0.3061(4) 0.173(5) Uani 1 1 d . . . . .
H29G H -0.336567 -1.011310 -0.300977 0.260 Uiso 1 1 calc R U . . .
H29H H -0.345217 -1.074862 -0.291121 0.260 Uiso 1 1 calc R U . . .
H29I H -0.341869 -1.065923 -0.339090 0.260 Uiso 1 1 calc R U . . .
C292 C -0.31850(15) -1.0924(6) -0.2836(4) 0.154(4) Uani 1 1 d . . . . .
H29A H -0.319097 -1.136768 -0.294785 0.185 Uiso 1 1 calc R U . . .
H29B H -0.310396 -1.069312 -0.294751 0.185 Uiso 1 1 calc R U . . .
C293 C -0.31249(15) -1.0928(5) -0.2323(5) 0.160(4) Uani 1 1 d . . . . .
H29C H -0.320117 -1.119918 -0.221981 0.192 Uiso 1 1 calc R U . . .
H29D H -0.313600 -1.048916 -0.221878 0.192 Uiso 1 1 calc R U . . .
C294 C -0.29402(11) -1.1161(6) -0.2060(4) 0.152(4) Uani 1 1 d D U . . .
H29E H -0.294093 -1.162243 -0.212618 0.182 Uiso 1 1 calc R U . . .
H29F H -0.287149 -1.096236 -0.222893 0.182 Uiso 1 1 calc R U . . .
C295 C -0.28340(19) -1.1099(7) -0.1539(4) 0.241(7) Uani 1 1 d D U . . .
H29J H -0.286066 -1.145150 -0.136604 0.362 Uiso 1 1 calc R U . . .
H29K H -0.285914 -1.069418 -0.141843 0.362 Uiso 1 1 calc R U . . .
H29L H -0.271614 -1.111418 -0.150995 0.362 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0064 0.0028 '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'
Cl Cl 0.2085 0.2538 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0114 0.0055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0194 0.0104 '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
Cl1 C286 Cl28 119.4(6) . . ?
Cl1 C286 H28O 107.5 . . ?
Cl1 C286 H28P 107.5 . . ?
Cl28 C286 H28O 107.5 . . ?
Cl28 C286 H28P 107.5 . . ?
H28O C286 H28P 107.0 . . ?
Cl2 C289 Cl29 112.7(4) . . ?
Cl2 C289 H28Q 109.0 . . ?
Cl2 C289 H28R 109.0 . . ?
Cl29 C289 H28Q 109.0 . . ?
Cl29 C289 H28R 109.0 . . ?
H28Q C289 H28R 107.8 . . ?
C2 N3 H3 126.4 . . ?
C2 N3 C4 107.3(4) . . ?
C4 N3 H3 126.4 . . ?
C15 N16 H16 125.9 . . ?
C17 N16 H16 125.9 . . ?
C17 N16 C15 108.1(4) . . ?
C28 N29 H29 126.0 . . ?
C30 N29 H29 126.0 . . ?
C30 N29 C28 108.0(4) . . ?
C41 N42 H42 126.2 . . ?
C41 N42 C43 107.6(4) . . ?
C43 N42 H42 126.2 . . ?
C54 N55 H55 125.8 . . ?
C54 N55 C56 108.5(4) . . ?
C56 N55 H55 125.8 . . ?
C67 N68 H68 126.1 . . ?
C69 N68 H68 126.1 . . ?
C69 N68 C67 107.8(4) . . ?
C80 N81 H81 126.7 . . ?
C80 N81 C82 106.7(4) . . ?
C82 N81 H81 126.7 . . ?
C98 N99 C100 118.4(4) . . ?
C106 N105 C104 117.1(4) . . ?
C110 N111 C112 119.0(4) . . ?
C118 N117 C116 118.6(4) . . ?
C122 N123 C124 116.5(4) . . ?
C130 N129 C128 119.0(4) . . ?
C184 N186 H186 115.5 . . ?
C184 N186 C187 129.1(5) . . ?
C187 N186 H186 115.5 . . ?
C219 N221 H221 118.6 . . ?
C222 N221 H221 118.6 . . ?
C222 N221 C219 122.8(5) . . ?
C13 C1 C2 116.6(5) . . ?
C13 C1 C141 121.8(5) . . ?
C141 C1 C2 121.4(5) . . ?
N3 C2 C1 128.6(4) . . ?
N3 C2 C10 110.7(5) . . ?
C10 C2 C1 120.6(5) . . ?
N3 C4 C5 128.8(5) . . ?
N3 C4 C9 110.0(5) . . ?
C9 C4 C5 121.1(5) . . ?
C4 C5 C6 116.8(5) . . ?
C4 C5 C142 120.1(5) . . ?
C6 C5 C142 123.1(5) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 C5 123.5(6) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 C172 122.8(6) . . ?
C8 C7 C6 118.1(5) . . ?
C8 C7 C172 119.1(5) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 119.1(5) . . ?
C4 C9 C10 106.5(5) . . ?
C8 C9 C10 134.3(5) . . ?
C2 C10 C9 105.5(5) . . ?
C11 C10 C2 119.8(5) . . ?
C11 C10 C9 134.8(5) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.1(5) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 116.3(5) . . ?
C11 C12 C168 122.7(5) . . ?
C13 C12 C168 121.0(6) . . ?
C1 C13 C12 124.7(5) . . ?
C1 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
C15 C14 C26 117.1(5) . . ?
C15 C14 C145 121.9(4) . . ?
C26 C14 C145 120.9(4) . . ?
N16 C15 C23 109.0(4) . . ?
C14 C15 N16 130.0(5) . . ?
C14 C15 C23 121.0(4) . . ?
N16 C17 C22 108.8(4) . . ?
C18 C17 N16 129.5(4) . . ?
C18 C17 C22 121.4(5) . . ?
C17 C18 C19 116.8(4) . . ?
C17 C18 C146 123.6(5) . . ?
C19 C18 C146 119.5(4) . . ?
C18 C19 H19 118.1 . . ?
C20 C19 C18 123.8(5) . . ?
C20 C19 H19 118.1 . . ?
C19 C20 C21 117.7(5) . . ?
C19 C20 C180 121.6(5) . . ?
C21 C20 C180 120.8(5) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 119.3(5) . . ?
C17 C22 C23 107.7(4) . . ?
C21 C22 C23 132.8(5) . . ?
C15 C23 C22 106.4(4) . . ?
C24 C23 C15 120.8(5) . . ?
C24 C23 C22 132.6(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 C176 121.8(5) . . ?
C26 C25 C176 119.7(5) . . ?
C14 C26 C25 123.2(5) . . ?
C14 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C28 C27 C39 116.5(5) . . ?
C28 C27 C149 122.8(4) . . ?
C39 C27 C149 120.6(4) . . ?
C27 C28 N29 129.4(5) . . ?
C27 C28 C36 121.5(4) . . ?
C36 C28 N29 109.1(4) . . ?
N29 C30 C31 130.1(5) . . ?
N29 C30 C35 109.6(4) . . ?
C31 C30 C35 120.3(5) . . ?
C30 C31 C150 119.9(4) . . ?
C32 C31 C30 117.6(5) . . ?
C32 C31 C150 122.5(4) . . ?
C31 C32 H32 118.1 . . ?
C31 C32 C33 123.9(5) . . ?
C33 C32 H32 118.1 . . ?
C32 C33 C207 120.5(5) . . ?
C34 C33 C32 117.1(5) . . ?
C34 C33 C207 122.4(5) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(5) . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C36 106.0(4) . . ?
C34 C35 C30 120.1(5) . . ?
C34 C35 C36 133.9(5) . . ?
C28 C36 C35 107.3(4) . . ?
C37 C36 C28 120.3(4) . . ?
C37 C36 C35 132.4(5) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.1(5) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 117.4(4) . . ?
C37 C38 C203 123.1(5) . . ?
C39 C38 C203 119.4(4) . . ?
C27 C39 C38 123.2(5) . . ?
C27 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
C41 C40 C153 121.2(4) . . ?
C52 C40 C41 116.8(4) . . ?
C52 C40 C153 122.1(4) . . ?
N42 C41 C40 128.6(4) . . ?
N42 C41 C49 110.5(4) . . ?
C49 C41 C40 120.9(4) . . ?
N42 C43 C44 127.6(4) . . ?
N42 C43 C48 109.3(4) . . ?
C48 C43 C44 123.1(4) . . ?
C43 C44 C45 116.4(4) . . ?
C43 C44 C154 122.7(4) . . ?
C154 C44 C45 120.9(5) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.6(5) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(5) . . ?
C48 C47 H47 120.6 . . ?
C43 C48 C49 106.8(4) . . ?
C47 C48 C43 119.5(5) . . ?
C47 C48 C49 133.7(5) . . ?
C41 C49 C48 105.8(4) . . ?
C50 C49 C41 120.8(5) . . ?
C50 C49 C48 133.2(4) . . ?
C49 C50 H50 121.2 . . ?
C51 C50 C49 117.5(5) . . ?
C51 C50 H50 121.2 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.7(5) . . ?
C52 C51 H51 119.2 . . ?
C40 C52 H52 119.0 . . ?
C51 C52 C40 122.0(5) . . ?
C51 C52 H52 119.0 . . ?
C65 C53 C54 116.2(4) . . ?
C65 C53 C157 124.7(4) . . ?
C157 C53 C54 119.1(4) . . ?
N55 C54 C53 129.5(4) . . ?
N55 C54 C62 109.3(4) . . ?
C62 C54 C53 121.1(4) . . ?
N55 C56 C61 110.2(4) . . ?
C57 C56 N55 128.5(4) . . ?
C57 C56 C61 121.2(4) . . ?
C56 C57 C58 116.9(4) . . ?
C56 C57 C158 121.8(4) . . ?
C58 C57 C158 121.3(4) . . ?
C57 C58 H58 118.5 . . ?
C57 C58 C59 123.1(5) . . ?
C59 C58 H58 118.5 . . ?
C58 C59 C215 120.1(4) . . ?
C60 C59 C58 118.5(5) . . ?
C60 C59 C215 121.4(4) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.1(4) . . ?
C61 C60 H60 120.5 . . ?
C56 C61 C62 105.5(4) . . ?
C60 C61 C56 121.2(5) . . ?
C60 C61 C62 133.3(5) . . ?
C54 C62 C61 106.4(4) . . ?
C63 C62 C54 120.3(4) . . ?
C63 C62 C61 133.3(5) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(5) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C211 119.2(4) . . ?
C65 C64 C63 118.1(5) . . ?
C65 C64 C211 122.6(4) . . ?
C53 C65 H65 117.9 . . ?
C64 C65 C53 124.2(5) . . ?
C64 C65 H65 117.9 . . ?
C67 C66 C161 120.2(5) . . ?
C78 C66 C67 117.6(5) . . ?
C78 C66 C161 122.2(5) . . ?
N68 C67 C66 130.2(5) . . ?
N68 C67 C75 109.4(5) . . ?
C66 C67 C75 120.3(5) . . ?
N68 C69 C70 130.3(5) . . ?
N68 C69 C74 109.8(5) . . ?
C70 C69 C74 119.8(5) . . ?
C69 C70 C162 120.8(5) . . ?
C71 C70 C69 118.0(5) . . ?
C71 C70 C162 121.2(5) . . ?
C70 C71 H71 118.0 . . ?
C70 C71 C72 124.1(5) . . ?
C72 C71 H71 117.9 . . ?
C71 C72 C242 120.6(5) . . ?
C73 C72 C71 115.9(5) . . ?
C73 C72 C242 123.4(6) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 C72 122.4(5) . . ?
C74 C73 H73 118.8 . . ?
C73 C74 C69 119.7(5) . . ?
C73 C74 C75 134.2(5) . . ?
C75 C74 C69 106.1(5) . . ?
C67 C75 C74 106.8(5) . . ?
C67 C75 C76 120.3(5) . . ?
C76 C75 C74 132.8(6) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.9(6) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 C78 119.0(5) . . ?
C76 C77 C238 122.0(6) . . ?
C78 C77 C238 118.9(6) . . ?
C66 C78 H78 118.5 . . ?
C77 C78 C66 122.9(6) . . ?
C77 C78 H78 118.5 . . ?
C91 C79 C80 117.3(5) . . ?
C91 C79 C165 123.2(5) . . ?
C165 C79 C80 119.4(5) . . ?
N81 C80 C79 128.1(4) . . ?
C88 C80 N81 110.9(4) . . ?
C88 C80 C79 121.1(5) . . ?
N81 C82 C87 108.9(5) . . ?
C83 C82 N81 129.1(5) . . ?
C83 C82 C87 122.0(5) . . ?
C82 C83 C84 118.2(5) . . ?
C82 C83 C166 119.0(5) . . ?
C84 C83 C166 122.7(5) . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.8(6) . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C250 120.7(6) . . ?
C86 C85 C84 118.9(5) . . ?
C86 C85 C250 120.4(5) . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.7(5) . . ?
C87 C86 H86 119.7 . . ?
C82 C87 C88 107.7(4) . . ?
C86 C87 C82 118.3(5) . . ?
C86 C87 C88 134.0(5) . . ?
C80 C88 C87 106.0(5) . . ?
C89 C88 C80 119.5(5) . . ?
C89 C88 C87 134.5(5) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 C88 121.9(5) . . ?
C90 C89 H89 119.1 . . ?
C89 C90 C91 117.8(5) . . ?
C89 C90 C246 121.8(5) . . ?
C91 C90 C246 120.4(5) . . ?
C79 C91 C90 122.4(5) . . ?
C79 C91 H91 118.8 . . ?
C90 C91 H91 118.8 . . ?
C93 C92 C140 119.2(4) . . ?
C97 C92 C93 118.8(5) . . ?
C97 C92 C140 121.9(5) . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 119.9(5) . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 119.8 . . ?
C95 C94 C93 120.4(6) . . ?
C95 C94 H94 119.8 . . ?
C94 C95 H95 120.1 . . ?
C96 C95 C94 119.7(5) . . ?
C96 C95 H95 120.1 . . ?
C95 C96 H96 120.1 . . ?
C97 C96 C95 119.8(5) . . ?
C97 C96 H96 120.1 . . ?
C92 C97 H97 119.4 . . ?
C96 C97 C92 121.3(5) . . ?
C96 C97 H97 119.4 . . ?
N99 C98 C103 120.8(5) . . ?
N99 C98 C143 113.2(5) . . ?
C103 C98 C143 125.9(5) . . ?
N99 C100 C101 122.5(5) . . ?
N99 C100 C144 113.2(5) . . ?
C101 C100 C144 124.2(5) . . ?
C100 C101 H101 121.5 . . ?
C100 C101 C102 116.9(5) . . ?
C102 C101 H101 121.5 . . ?
C101 C102 H102 119.3 . . ?
C103 C102 C101 121.4(6) . . ?
C103 C102 H102 119.3 . . ?
C98 C103 H103 120.0 . . ?
C102 C103 C98 119.9(5) . . ?
C102 C103 H103 120.0 . . ?
N105 C104 C109 122.6(4) . . ?
N105 C104 C147 114.6(4) . . ?
C109 C104 C147 122.7(5) . . ?
N105 C106 C107 122.7(5) . . ?
N105 C106 C148 113.0(4) . . ?
C107 C106 C148 124.2(5) . . ?
C106 C107 H107 120.3 . . ?
C108 C107 C106 119.4(5) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 C109 119.3(5) . . ?
C107 C108 C184 119.3(5) . . ?
C109 C108 C184 121.3(5) . . ?
C104 C109 C108 118.9(5) . . ?
C104 C109 H109 120.6 . . ?
C108 C109 H109 120.6 . . ?
N111 C110 C115 123.5(5) . . ?
N111 C110 C151 113.0(4) . . ?
C115 C110 C151 123.5(4) . . ?
N111 C112 C113 121.2(4) . . ?
N111 C112 C152 114.4(4) . . ?
C113 C112 C152 124.4(5) . . ?
C112 C113 H113 120.4 . . ?
C114 C113 C112 119.2(5) . . ?
C114 C113 H113 120.4 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.1(5) . . ?
C115 C114 H114 120.0 . . ?
C110 C115 H115 121.5 . . ?
C114 C115 C110 117.0(5) . . ?
C114 C115 H115 121.5 . . ?
N117 C116 C121 122.0(4) . . ?
N117 C116 C155 112.8(4) . . ?
C121 C116 C155 125.2(4) . . ?
N117 C118 C119 122.5(4) . . ?
N117 C118 C156 113.7(4) . . ?
C119 C118 C156 123.8(5) . . ?
C118 C119 H119 121.0 . . ?
C120 C119 C118 118.0(5) . . ?
C120 C119 H119 121.0 . . ?
C119 C120 H120 120.1 . . ?
C121 C120 C119 119.7(5) . . ?
C121 C120 H120 120.1 . . ?
C116 C121 C120 119.2(5) . . ?
C116 C121 H121 120.4 . . ?
C120 C121 H121 120.4 . . ?
N123 C122 C127 124.7(5) . . ?
N123 C122 C159 116.4(4) . . ?
C127 C122 C159 119.0(5) . . ?
N123 C124 C160 115.2(5) . . ?
C125 C124 N123 123.4(5) . . ?
C125 C124 C160 121.4(5) . . ?
C124 C125 H125 120.6 . . ?
C124 C125 C126 118.9(5) . . ?
C126 C125 H125 120.6 . . ?
C125 C126 C127 118.7(5) . . ?
C125 C126 C219 125.7(5) . . ?
C127 C126 C219 115.5(5) . . ?
C122 C127 C126 117.8(5) . . ?
C122 C127 H127 121.1 . . ?
C126 C127 H127 121.1 . . ?
N129 C128 C133 121.4(5) . . ?
N129 C128 C163 114.7(4) . . ?
C163 C128 C133 123.8(5) . . ?
N129 C130 C131 122.0(5) . . ?
N129 C130 C164 114.5(4) . . ?
C131 C130 C164 123.5(5) . . ?
C130 C131 H131 120.3 . . ?
C132 C131 C130 119.3(5) . . ?
C132 C131 H131 120.3 . . ?
C131 C132 H132 120.0 . . ?
C131 C132 C133 120.0(5) . . ?
C133 C132 H132 120.0 . . ?
C128 C133 H133 120.9 . . ?
C132 C133 C128 118.2(5) . . ?
C132 C133 H133 120.9 . . ?
C135 C134 C167 120.3(5) . . ?
C139 C134 C135 118.4(5) . . ?
C139 C134 C167 121.3(5) . . ?
C134 C135 H135 119.8 . . ?
C136 C135 C134 120.4(5) . . ?
C136 C135 H135 119.8 . . ?
C135 C136 H136 119.9 . . ?
C135 C136 C137 120.2(6) . . ?
C137 C136 H136 119.9 . . ?
C136 C137 H137 119.7 . . ?
C136 C137 C138 120.6(6) . . ?
C138 C137 H137 119.7 . . ?
C137 C138 H138 120.3 . . ?
C139 C138 C137 119.3(6) . . ?
C139 C138 H138 120.3 . . ?
C134 C139 H139 119.5 . . ?
C138 C139 C134 121.0(6) . . ?
C138 C139 H139 119.5 . . ?
C141 C140 C92 176.5(6) . . ?
C140 C141 C1 173.2(5) . . ?
C143 C142 C5 173.8(6) . . ?
C142 C143 C98 174.2(6) . . ?
C145 C144 C100 169.5(6) . . ?
C144 C145 C14 179.7(8) . . ?
C147 C146 C18 173.8(5) . . ?
C146 C147 C104 174.8(5) . . ?
C149 C148 C106 171.2(5) . . ?
C148 C149 C27 177.3(5) . . ?
C151 C150 C31 176.5(5) . . ?
C150 C151 C110 170.1(5) . . ?
C153 C152 C112 167.9(5) . . ?
C152 C153 C40 176.3(5) . . ?
C155 C154 C44 175.4(5) . . ?
C154 C155 C116 173.4(5) . . ?
C157 C156 C118 171.3(5) . . ?
C156 C157 C53 174.1(5) . . ?
C159 C158 C57 176.7(5) . . ?
C158 C159 C122 177.0(6) . . ?
C161 C160 C124 172.1(6) . . ?
C160 C161 C66 174.0(6) . . ?
C163 C162 C70 177.9(5) . . ?
C162 C163 C128 173.9(5) . . ?
C165 C164 C130 170.3(5) . . ?
C164 C165 C79 176.5(6) . . ?
C167 C166 C83 172.1(6) . . ?
C166 C167 C134 178.3(6) . . ?
C12 C168 C169 111.5(5) . . ?
C12 C168 C170 113.3(6) . . ?
C12 C168 C171 109.4(5) . . ?
C170 C168 C169 104.7(6) . . ?
C171 C168 C169 108.2(7) . . ?
C171 C168 C170 109.6(6) . . ?
C168 C169 H16A 109.5 . . ?
C168 C169 H16B 109.5 . . ?
C168 C169 H16C 109.5 . . ?
H16A C169 H16B 109.5 . . ?
H16A C169 H16C 109.5 . . ?
H16B C169 H16C 109.5 . . ?
C168 C170 H17J 109.5 . . ?
C168 C170 H17K 109.5 . . ?
C168 C170 H17L 109.5 . . ?
H17J C170 H17K 109.5 . . ?
H17J C170 H17L 109.5 . . ?
H17K C170 H17L 109.5 . . ?
C168 C171 H17G 109.5 . . ?
C168 C171 H17H 109.5 . . ?
C168 C171 H17I 109.5 . . ?
H17G C171 H17H 109.5 . . ?
H17G C171 H17I 109.5 . . ?
H17H C171 H17I 109.5 . . ?
C7 C172 C174 111.8(5) . . ?
C173 C172 C7 112.2(5) . . ?
C173 C172 C174 103.3(7) . . ?
C175 C172 C7 109.5(6) . . ?
C175 C172 C173 114.0(8) . . ?
C175 C172 C174 105.8(7) . . ?
C172 C173 H17M 109.5 . . ?
C172 C173 H17N 109.5 . . ?
C172 C173 H17O 109.5 . . ?
H17M C173 H17N 109.5 . . ?
H17M C173 H17O 109.5 . . ?
H17N C173 H17O 109.5 . . ?
C172 C174 H17S 109.5 . . ?
C172 C174 H17T 109.5 . . ?
C172 C174 H17U 109.5 . . ?
H17S C174 H17T 109.5 . . ?
H17S C174 H17U 109.5 . . ?
H17T C174 H17U 109.5 . . ?
C172 C175 H17V 109.5 . . ?
C172 C175 H17W 109.5 . . ?
C172 C175 H17X 109.5 . . ?
H17V C175 H17W 109.5 . . ?
H17V C175 H17X 109.5 . . ?
H17W C175 H17X 109.5 . . ?
C25 C176 C177 108.7(4) . . ?
C178 C176 C25 110.3(5) . . ?
C178 C176 C177 106.1(5) . . ?
C179 C176 C25 112.9(4) . . ?
C179 C176 C177 107.1(6) . . ?
C179 C176 C178 111.4(6) . . ?
C176 C177 H17A 109.5 . . ?
C176 C177 H17B 109.5 . . ?
C176 C177 H17C 109.5 . . ?
H17A C177 H17B 109.5 . . ?
H17A C177 H17C 109.5 . . ?
H17B C177 H17C 109.5 . . ?
C176 C178 H17D 109.5 . . ?
C176 C178 H17E 109.5 . . ?
C176 C178 H17F 109.5 . . ?
H17D C178 H17E 109.5 . . ?
H17D C178 H17F 109.5 . . ?
H17E C178 H17F 109.5 . . ?
C176 C179 H17P 109.5 . . ?
C176 C179 H17Q 109.5 . . ?
C176 C179 H17R 109.5 . . ?
H17P C179 H17Q 109.5 . . ?
H17P C179 H17R 109.5 . . ?
H17Q C179 H17R 109.5 . . ?
C20 C180 C183 103.1(6) . . ?
C181 C180 C20 116.9(7) . . ?
C181 C180 C182 119.0(7) . . ?
C181 C180 C183 105.8(8) . . ?
C182 C180 C20 114.8(6) . . ?
C182 C180 C183 91.6(7) . . ?
C180 C181 H18D 109.5 . . ?
C180 C181 H18E 109.5 . . ?
C180 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C180 C182 H18A 109.5 . . ?
C180 C182 H18B 109.5 . . ?
C180 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C180 C183 H18G 109.5 . . ?
C180 C183 H18H 109.5 . . ?
C180 C183 H18I 109.5 . . ?
H18G C183 H18H 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
O185 C184 N186 124.2(5) . . ?
O185 C184 C108 119.5(5) . . ?
N186 C184 C108 116.3(5) . . ?
N186 C187 C200 117.7(5) . . ?
C188 C187 N186 120.7(6) . . ?
C188 C187 C200 121.6(5) . . ?
C187 C188 H188 120.0 . . ?
C187 C188 C189 120.1(6) . . ?
C189 C188 H188 120.0 . . ?
C188 C189 H189 119.4 . . ?
C190 C189 C188 121.3(6) . . ?
C190 C189 H189 119.4 . . ?
C189 C190 C191 122.5(6) . . ?
C189 C190 C201 119.8(5) . . ?
C201 C190 C191 117.7(6) . . ?
C190 C191 H191 119.8 . . ?
C192 C191 C190 120.4(6) . . ?
C192 C191 H191 119.8 . . ?
C191 C192 H192 118.2 . . ?
C191 C192 C193 123.6(6) . . ?
C193 C192 H192 118.2 . . ?
C192 C193 C202 117.4(6) . . ?
C194 C193 C192 123.6(6) . . ?
C194 C193 C202 119.0(6) . . ?
C193 C194 H194 118.7 . . ?
C193 C194 C195 122.7(6) . . ?
C195 C194 H194 118.7 . . ?
C194 C195 H195 120.6 . . ?
C194 C195 C196 118.8(7) . . ?
C196 C195 H195 120.6 . . ?
C195 C196 H196 119.7 . . ?
C197 C196 C195 120.6(7) . . ?
C197 C196 H196 119.7 . . ?
C196 C197 C198 122.3(6) . . ?
C196 C197 C202 119.7(6) . . ?
C202 C197 C198 117.9(6) . . ?
C197 C198 H198 119.3 . . ?
C199 C198 C197 121.4(6) . . ?
C199 C198 H198 119.3 . . ?
C198 C199 H199 118.9 . . ?
C198 C199 C200 122.2(5) . . ?
C200 C199 H199 118.9 . . ?
C187 C200 C201 117.1(5) . . ?
C199 C200 C187 124.4(5) . . ?
C199 C200 C201 118.5(5) . . ?
C190 C201 C200 120.1(6) . . ?
C190 C201 C202 121.2(5) . . ?
C202 C201 C200 118.7(5) . . ?
C193 C202 C201 119.7(6) . . ?
C197 C202 C193 119.1(6) . . ?
C197 C202 C201 121.2(5) . . ?
C204 C203 C38 109.2(5) . . ?
C204 C203 C206 107.9(7) . . ?
C205 C203 C38 113.4(5) . . ?
C205 C203 C204 105.2(6) . . ?
C205 C203 C206 110.0(6) . . ?
C206 C203 C38 110.7(5) . . ?
C203 C204 H20G 109.5 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C205 H20M 109.5 . . ?
C203 C205 H20N 109.5 . . ?
C203 C205 H20O 109.5 . . ?
H20M C205 H20N 109.5 . . ?
H20M C205 H20O 109.5 . . ?
H20N C205 H20O 109.5 . . ?
C203 C206 H20J 109.5 . . ?
C203 C206 H20K 109.5 . . ?
C203 C206 H20L 109.5 . . ?
H20J C206 H20K 109.5 . . ?
H20J C206 H20L 109.5 . . ?
H20K C206 H20L 109.5 . . ?
C33 C207 C208 107.9(5) . . ?
C209 C207 C33 111.9(5) . . ?
C209 C207 C208 108.5(5) . . ?
C210 C207 C33 112.7(5) . . ?
C210 C207 C208 106.9(6) . . ?
C210 C207 C209 108.8(6) . . ?
C207 C208 H20D 109.5 . . ?
C207 C208 H20E 109.5 . . ?
C207 C208 H20F 109.5 . . ?
H20D C208 H20E 109.5 . . ?
H20D C208 H20F 109.5 . . ?
H20E C208 H20F 109.5 . . ?
C207 C209 H20A 109.5 . . ?
C207 C209 H20B 109.5 . . ?
C207 C209 H20C 109.5 . . ?
H20A C209 H20B 109.5 . . ?
H20A C209 H20C 109.5 . . ?
H20B C209 H20C 109.5 . . ?
C207 C210 H21P 109.5 . . ?
C207 C210 H21Q 109.5 . . ?
C207 C210 H21R 109.5 . . ?
H21P C210 H21Q 109.5 . . ?
H21P C210 H21R 109.5 . . ?
H21Q C210 H21R 109.5 . . ?
C64 C211 C212 106.7(5) . . ?
C213 C211 C64 113.1(5) . . ?
C213 C211 C212 105.4(7) . . ?
C213 C211 C214 113.4(6) . . ?
C214 C211 C64 112.9(5) . . ?
C214 C211 C212 104.4(7) . . ?
C211 C212 H21S 109.5 . . ?
C211 C212 H21T 109.5 . . ?
C211 C212 H21U 109.5 . . ?
H21S C212 H21T 109.5 . . ?
H21S C212 H21U 109.5 . . ?
H21T C212 H21U 109.5 . . ?
C211 C213 H21M 109.5 . . ?
C211 C213 H21N 109.5 . . ?
C211 C213 H21O 109.5 . . ?
H21M C213 H21N 109.5 . . ?
H21M C213 H21O 109.5 . . ?
H21N C213 H21O 109.5 . . ?
C211 C214 H21J 109.5 . . ?
C211 C214 H21K 109.5 . . ?
C211 C214 H21L 109.5 . . ?
H21J C214 H21K 109.5 . . ?
H21J C214 H21L 109.5 . . ?
H21K C214 H21L 109.5 . . ?
C216 C215 C59 109.9(5) . . ?
C216 C215 C218 109.1(6) . . ?
C217 C215 C59 108.0(4) . . ?
C217 C215 C216 109.9(6) . . ?
C217 C215 C218 108.1(5) . . ?
C218 C215 C59 111.8(4) . . ?
C215 C216 H21D 109.5 . . ?
C215 C216 H21E 109.5 . . ?
C215 C216 H21F 109.5 . . ?
H21D C216 H21E 109.5 . . ?
H21D C216 H21F 109.5 . . ?
H21E C216 H21F 109.5 . . ?
C215 C217 H21G 109.5 . . ?
C215 C217 H21H 109.5 . . ?
C215 C217 H21I 109.5 . . ?
H21G C217 H21H 109.5 . . ?
H21G C217 H21I 109.5 . . ?
H21H C217 H21I 109.5 . . ?
C215 C218 H21A 109.5 . . ?
C215 C218 H21B 109.5 . . ?
C215 C218 H21C 109.5 . . ?
H21A C218 H21B 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
O220 C219 N221 123.2(5) . . ?
O220 C219 C126 121.9(5) . . ?
N221 C219 C126 114.8(6) . . ?
N221 C222 C223 120.6(6) . . ?
N221 C222 C235 119.4(6) . . ?
C223 C222 C235 119.9(6) . . ?
C222 C223 H223 117.3 . . ?
C224 C223 C222 125.4(7) . . ?
C224 C223 H223 117.3 . . ?
C223 C224 H224 121.4 . . ?
C223 C224 C225 117.1(7) . . ?
C225 C224 H224 121.4 . . ?
C226 C225 C224 118.4(7) . . ?
C236 C225 C224 118.0(6) . . ?
C236 C225 C226 123.6(8) . . ?
C225 C226 H226 120.2 . . ?
C225 C226 C227 119.5(8) . . ?
C227 C226 H226 120.2 . . ?
C226 C227 H227 120.0 . . ?
C226 C227 C228 120.1(6) . . ?
C228 C227 H227 120.0 . . ?
C229 C230 H230 120.0 . . ?
C229 C230 C231 120.0 . . ?
C231 C230 H230 120.0 . . ?
C230 C229 H229 120.0 . . ?
C230 C229 C228 120.0 . . ?
C228 C229 H229 120.0 . . ?
C229 C228 C227 121.0(5) . . ?
C237 C228 C227 119.0(5) . . ?
C237 C228 C229 120.0 . . ?
C228 C237 C232 120.0 . . ?
C228 C237 C236 119.9(4) . . ?
C232 C237 C236 120.1(4) . . ?
C237 C232 C233 119.8(5) . . ?
C231 C232 C237 120.0 . . ?
C231 C232 C233 120.1(5) . . ?
C230 C231 H231 120.0 . . ?
C232 C231 C230 120.0 . . ?
C232 C231 H231 120.0 . . ?
C232 C233 H233 120.8 . . ?
C234 C233 C232 118.4(7) . . ?
C234 C233 H233 120.8 . . ?
C233 C234 H234 117.4 . . ?
C233 C234 C235 125.2(6) . . ?
C235 C234 H234 117.4 . . ?
C222 C235 C236 115.8(6) . . ?
C234 C235 C222 126.3(5) . . ?
C234 C235 C236 117.9(6) . . ?
C225 C236 C237 117.8(6) . . ?
C225 C236 C235 123.8(6) . . ?
C235 C236 C237 118.4(6) . . ?
C239 C238 C77 108.4(5) . . ?
C240 C238 C77 112.2(5) . . ?
C240 C238 C239 107.4(7) . . ?
C240 C238 C241 108.8(5) . . ?
C241 C238 C77 110.8(5) . . ?
C241 C238 C239 109.1(6) . . ?
C238 C239 H23A 109.5 . . ?
C238 C239 H23B 109.5 . . ?
C238 C239 H23C 109.5 . . ?
H23A C239 H23B 109.5 . . ?
H23A C239 H23C 109.5 . . ?
H23B C239 H23C 109.5 . . ?
C238 C240 H24G 109.5 . . ?
C238 C240 H24H 109.5 . . ?
C238 C240 H24I 109.5 . . ?
H24G C240 H24H 109.5 . . ?
H24G C240 H24I 109.5 . . ?
H24H C240 H24I 109.5 . . ?
C238 C241 H24A 109.5 . . ?
C238 C241 H24B 109.5 . . ?
C238 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C72 C242 C243 104.8(5) . . ?
C72 C242 C245 112.5(5) . . ?
C244 C242 C72 113.7(6) . . ?
C244 C242 C243 107.8(5) . . ?
C244 C242 C245 109.8(6) . . ?
C245 C242 C243 107.8(6) . . ?
C242 C243 H24D 109.5 . . ?
C242 C243 H24E 109.5 . . ?
C242 C243 H24F 109.5 . . ?
H24D C243 H24E 109.5 . . ?
H24D C243 H24F 109.5 . . ?
H24E C243 H24F 109.5 . . ?
C242 C244 H24J 109.5 . . ?
C242 C244 H24K 109.5 . . ?
C242 C244 H24L 109.5 . . ?
H24J C244 H24K 109.5 . . ?
H24J C244 H24L 109.5 . . ?
H24K C244 H24L 109.5 . . ?
C242 C245 H24M 109.5 . . ?
C242 C245 H24N 109.5 . . ?
C242 C245 H24O 109.5 . . ?
H24M C245 H24N 109.5 . . ?
H24M C245 H24O 109.5 . . ?
H24N C245 H24O 109.5 . . ?
C247 C246 C90 112.2(6) . . ?
C247 C246 C248 111.5(8) . . ?
C247 C246 C249 109.8(8) . . ?
C248 C246 C90 107.6(6) . . ?
C249 C246 C90 113.5(5) . . ?
C249 C246 C248 101.9(7) . . ?
C246 C247 H24V 109.5 . . ?
C246 C247 H24W 109.5 . . ?
C246 C247 H24X 109.5 . . ?
H24V C247 H24W 109.5 . . ?
H24V C247 H24X 109.5 . . ?
H24W C247 H24X 109.5 . . ?
C246 C248 H24S 109.5 . . ?
C246 C248 H24T 109.5 . . ?
C246 C248 H24U 109.5 . . ?
H24S C248 H24T 109.5 . . ?
H24S C248 H24U 109.5 . . ?
H24T C248 H24U 109.5 . . ?
C246 C249 H24P 109.5 . . ?
C246 C249 H24Q 109.5 . . ?
C246 C249 H24R 109.5 . . ?
H24P C249 H24Q 109.5 . . ?
H24P C249 H24R 109.5 . . ?
H24Q C249 H24R 109.5 . . ?
C251 C250 C85 108.9(5) . . ?
C251 C250 C252 108.3(3) . . ?
C251 C250 C253 108.3(3) . . ?
C252 C250 C85 113.2(6) . . ?
C253 C250 C85 109.8(6) . . ?
C253 C250 C252 108.2(3) . . ?
C250 C251 H25G 109.5 . . ?
C250 C251 H25H 109.5 . . ?
C250 C251 H25I 109.5 . . ?
H25G C251 H25H 109.5 . . ?
H25G C251 H25I 109.5 . . ?
H25H C251 H25I 109.5 . . ?
C250 C252 H25A 109.5 . . ?
C250 C252 H25B 109.5 . . ?
C250 C252 H25C 109.5 . . ?
H25A C252 H25B 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C250 C253 H25D 109.5 . . ?
C250 C253 H25E 109.5 . . ?
C250 C253 H25F 109.5 . . ?
H25D C253 H25E 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
H25L O254 H25M 104.5 . . ?
H25J O255 H25K 104.5 . . ?
H25P O256 H25Q 104.4 . . ?
H25N O257 H25O 104.6 . . ?
C259 N258 C271 123.1(7) . . ?
C259 N258 C278 118.4(6) . . ?
C271 N258 C278 118.4(6) . . ?
C264 N265 C282 114.1(6) . . ?
C266 N265 C264 125.1(7) . . ?
C266 N265 C282 120.7(6) . . ?
O274 C259 N258 118.0(7) . . ?
O274 C259 C260 123.5(6) . . ?
N258 C259 C260 118.5(6) . . ?
C261 C260 C259 121.5(6) . . ?
C261 C260 C272 119.5(7) . . ?
C272 C260 C259 119.0(6) . . ?
C260 C261 H261 119.3 . . ?
C260 C261 C262 121.4(6) . . ?
C262 C261 H261 119.3 . . ?
C261 C262 H262 119.8 . . ?
C263 C262 C261 120.5(7) . . ?
C263 C262 H262 119.8 . . ?
C262 C263 C264 119.2(7) . . ?
C262 C263 C273 118.8(7) . . ?
C273 C263 C264 122.1(6) . . ?
O275 C264 N265 120.1(7) . . ?
O275 C264 C263 124.9(7) . . ?
N265 C264 C263 114.9(7) . . ?
O276 C266 N265 122.0(8) . . ?
O276 C266 C267 119.1(7) . . ?
N265 C266 C267 118.9(6) . . ?
C268 C267 C266 121.9(6) . . ?
C268 C267 C273 119.4(8) . . ?
C273 C267 C266 118.6(7) . . ?
C267 C268 H268 118.5 . . ?
C267 C268 C269 123.0(7) . . ?
C269 C268 H268 118.5 . . ?
C268 C269 H269 120.4 . . ?
C268 C269 C270 119.3(6) . . ?
C270 C269 H269 120.4 . . ?
C271 C270 C269 120.3(6) . . ?
C272 C270 C269 117.9(7) . . ?
C272 C270 C271 121.7(6) . . ?
O277 C271 N258 117.0(7) . . ?
O277 C271 C270 124.9(6) . . ?
N258 C271 C270 118.0(6) . . ?
C270 C272 C260 119.5(7) . . ?
C270 C272 C273 122.3(6) . . ?
C273 C272 C260 118.2(6) . . ?
C263 C273 C267 120.3(7) . . ?
C272 C273 C263 121.6(6) . . ?
C272 C273 C267 118.0(6) . . ?
N258 C278 H27A 108.5 . . ?
N258 C278 H27B 108.5 . . ?
N258 C278 C279 115.2(6) . . ?
H27A C278 H27B 107.5 . . ?
C279 C278 H27A 108.5 . . ?
C279 C278 H27B 108.5 . . ?
C278 C279 H27C 108.8 . . ?
C278 C279 H27D 108.8 . . ?
H27C C279 H27D 107.7 . . ?
C280 C279 C278 113.8(8) . . ?
C280 C279 H27C 108.8 . . ?
C280 C279 H27D 108.8 . . ?
C279 C280 H28G 110.0 . . ?
C279 C280 H28H 110.0 . . ?
C279 C280 C281 108.6(10) . . ?
H28G C280 H28H 108.4 . . ?
C281 C280 H28G 110.0 . . ?
C281 C280 H28H 110.0 . . ?
C280 C281 H28L 109.5 . . ?
C280 C281 H28M 109.5 . . ?
C280 C281 H28N 109.5 . . ?
H28L C281 H28M 109.5 . . ?
H28L C281 H28N 109.5 . . ?
H28M C281 H28N 109.5 . . ?
N265 C282 H28A 108.8 . . ?
N265 C282 H28B 108.8 . . ?
N265 C282 C283 114.0(6) . . ?
H28A C282 H28B 107.7 . . ?
C283 C282 H28A 108.8 . . ?
C283 C282 H28B 108.8 . . ?
C282 C283 H28C 108.3 . . ?
C282 C283 H28D 108.3 . . ?
H28C C283 H28D 107.4 . . ?
C284 C283 C282 116.1(7) . . ?
C284 C283 H28C 108.3 . . ?
C284 C283 H28D 108.3 . . ?
C283 C284 H28E 108.7 . . ?
C283 C284 H28F 108.7 . . ?
C283 C284 C285 114.0(8) . . ?
H28E C284 H28F 107.6 . . ?
C285 C284 H28E 108.7 . . ?
C285 C284 H28F 108.7 . . ?
C284 C285 H28I 109.5 . . ?
C284 C285 H28J 109.5 . . ?
C284 C285 H28K 109.5 . . ?
H28I C285 H28J 109.5 . . ?
H28I C285 H28K 109.5 . . ?
H28J C285 H28K 109.5 . . ?
H29G C291 H29H 109.5 . . ?
H29G C291 H29I 109.5 . . ?
H29H C291 H29I 109.5 . . ?
C292 C291 H29G 109.5 . . ?
C292 C291 H29H 109.5 . . ?
C292 C291 H29I 109.5 . . ?
C291 C292 H29A 109.0 . . ?
C291 C292 H29B 109.0 . . ?
H29A C292 H29B 107.8 . . ?
C293 C292 C291 113.1(10) . . ?
C293 C292 H29A 109.0 . . ?
C293 C292 H29B 109.0 . . ?
C292 C293 H29C 107.5 . . ?
C292 C293 H29D 107.5 . . ?
C292 C293 C294 119.2(10) . . ?
H29C C293 H29D 107.0 . . ?
C294 C293 H29C 107.5 . . ?
C294 C293 H29D 107.5 . . ?
C293 C294 H29E 104.7 . . ?
C293 C294 H29F 104.7 . . ?
H29E C294 H29F 105.7 . . ?
C295 C294 C293 130.1(11) . . ?
C295 C294 H29E 104.7 . . ?
C295 C294 H29F 104.7 . . ?
C294 C295 H29J 109.5 . . ?
C294 C295 H29K 109.5 . . ?
C294 C295 H29L 109.5 . . ?
H29J C295 H29K 109.5 . . ?
H29J C295 H29L 109.5 . . ?
H29K C295 H29L 109.5 . . ?
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
Cl1 C286 1.673(10) . ?
Cl28 C286 1.793(10) . ?
C286 H28O 0.9700 . ?
C286 H28P 0.9700 . ?
Cl2 C289 1.756(9) . ?
Cl29 C289 1.794(9) . ?
C289 H28Q 0.9700 . ?
C289 H28R 0.9700 . ?
O185 C184 1.234(6) . ?
O220 C219 1.206(7) . ?
N3 H3 0.8600 . ?
N3 C2 1.358(6) . ?
N3 C4 1.378(6) . ?
N16 H16 0.8600 . ?
N16 C15 1.403(6) . ?
N16 C17 1.390(6) . ?
N29 H29 0.8600 . ?
N29 C28 1.405(6) . ?
N29 C30 1.380(6) . ?
N42 H42 0.8600 . ?
N42 C41 1.377(6) . ?
N42 C43 1.400(6) . ?
N55 H55 0.8600 . ?
N55 C54 1.371(6) . ?
N55 C56 1.381(6) . ?
N68 H68 0.8600 . ?
N68 C67 1.394(6) . ?
N68 C69 1.383(6) . ?
N81 H81 0.8600 . ?
N81 C80 1.398(6) . ?
N81 C82 1.408(6) . ?
N99 C98 1.360(6) . ?
N99 C100 1.365(6) . ?
N105 C104 1.367(6) . ?
N105 C106 1.353(6) . ?
N111 C110 1.330(6) . ?
N111 C112 1.349(6) . ?
N117 C116 1.364(6) . ?
N117 C118 1.339(6) . ?
N123 C122 1.339(6) . ?
N123 C124 1.368(6) . ?
N129 C128 1.361(6) . ?
N129 C130 1.341(6) . ?
N186 H186 0.8600 . ?
N186 C184 1.336(7) . ?
N186 C187 1.431(6) . ?
N221 H221 0.8600 . ?
N221 C219 1.404(7) . ?
N221 C222 1.399(7) . ?
C1 C2 1.438(7) . ?
C1 C13 1.377(7) . ?
C1 C141 1.418(7) . ?
C2 C10 1.406(7) . ?
C4 C5 1.414(7) . ?
C4 C9 1.394(7) . ?
C5 C6 1.400(7) . ?
C5 C142 1.449(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(7) . ?
C7 C8 1.382(8) . ?
C7 C172 1.526(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.407(7) . ?
C9 C10 1.432(7) . ?
C10 C11 1.402(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(8) . ?
C12 C13 1.434(7) . ?
C12 C168 1.482(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(7) . ?
C14 C26 1.394(6) . ?
C14 C145 1.442(8) . ?
C15 C23 1.405(7) . ?
C17 C18 1.384(6) . ?
C17 C22 1.401(6) . ?
C18 C19 1.408(7) . ?
C18 C146 1.451(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(7) . ?
C20 C21 1.388(7) . ?
C20 C180 1.516(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(7) . ?
C22 C23 1.438(7) . ?
C23 C24 1.397(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(7) . ?
C25 C26 1.412(7) . ?
C25 C176 1.541(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(7) . ?
C27 C39 1.407(7) . ?
C27 C149 1.423(7) . ?
C28 C36 1.397(7) . ?
C30 C31 1.398(7) . ?
C30 C35 1.418(7) . ?
C31 C32 1.391(7) . ?
C31 C150 1.445(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.411(7) . ?
C33 C34 1.393(7) . ?
C33 C207 1.522(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(7) . ?
C35 C36 1.448(7) . ?
C36 C37 1.382(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(7) . ?
C38 C39 1.411(7) . ?
C38 C203 1.519(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.419(6) . ?
C40 C52 1.385(6) . ?
C40 C153 1.429(7) . ?
C41 C49 1.399(6) . ?
C43 C44 1.390(7) . ?
C43 C48 1.396(6) . ?
C44 C45 1.417(6) . ?
C44 C154 1.426(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.402(7) . ?
C46 H46 0.9300 . ?
C46 C47 1.378(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.394(7) . ?
C48 C49 1.454(7) . ?
C49 C50 1.402(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.388(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.386(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.415(6) . ?
C53 C65 1.395(7) . ?
C53 C157 1.414(7) . ?
C54 C62 1.400(7) . ?
C56 C57 1.399(6) . ?
C56 C61 1.390(6) . ?
C57 C58 1.388(7) . ?
C57 C158 1.415(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.413(7) . ?
C59 C60 1.396(7) . ?
C59 C215 1.542(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.396(7) . ?
C61 C62 1.466(7) . ?
C62 C63 1.390(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.407(7) . ?
C64 C65 1.383(7) . ?
C64 C211 1.538(7) . ?
C65 H65 0.9300 . ?
C66 C67 1.393(7) . ?
C66 C78 1.396(7) . ?
C66 C161 1.428(8) . ?
C67 C75 1.415(7) . ?
C69 C70 1.386(7) . ?
C69 C74 1.424(8) . ?
C70 C71 1.394(7) . ?
C70 C162 1.437(8) . ?
C71 H71 0.9300 . ?
C71 C72 1.409(8) . ?
C72 C73 1.385(8) . ?
C72 C242 1.519(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.386(8) . ?
C74 C75 1.440(8) . ?
C75 C76 1.402(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.376(8) . ?
C77 C78 1.397(8) . ?
C77 C238 1.557(8) . ?
C78 H78 0.9300 . ?
C79 C80 1.416(7) . ?
C79 C91 1.393(7) . ?
C79 C165 1.423(7) . ?
C80 C88 1.395(7) . ?
C82 C83 1.375(7) . ?
C82 C87 1.408(7) . ?
C83 C84 1.378(7) . ?
C83 C166 1.451(7) . ?
C84 H84 0.9300 . ?
C84 C85 1.404(8) . ?
C85 C86 1.383(8) . ?
C85 C250 1.533(8) . ?
C86 H86 0.9300 . ?
C86 C87 1.396(7) . ?
C87 C88 1.439(7) . ?
C88 C89 1.385(7) . ?
C89 H89 0.9300 . ?
C89 C90 1.383(8) . ?
C90 C91 1.418(7) . ?
C90 C246 1.534(8) . ?
C91 H91 0.9300 . ?
C92 C93 1.377(7) . ?
C92 C97 1.392(7) . ?
C92 C140 1.453(7) . ?
C93 H93 0.9300 . ?
C93 C94 1.377(7) . ?
C94 H94 0.9300 . ?
C94 C95 1.376(8) . ?
C95 H95 0.9300 . ?
C95 C96 1.380(8) . ?
C96 H96 0.9300 . ?
C96 C97 1.351(7) . ?
C97 H97 0.9300 . ?
C98 C103 1.383(7) . ?
C98 C143 1.433(7) . ?
C100 C101 1.390(7) . ?
C100 C144 1.430(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.386(8) . ?
C102 H102 0.9300 . ?
C102 C103 1.346(8) . ?
C103 H103 0.9300 . ?
C104 C109 1.384(6) . ?
C104 C147 1.433(7) . ?
C106 C107 1.394(7) . ?
C106 C148 1.442(8) . ?
C107 H107 0.9300 . ?
C107 C108 1.364(7) . ?
C108 C109 1.392(7) . ?
C108 C184 1.507(7) . ?
C109 H109 0.9300 . ?
C110 C115 1.399(6) . ?
C110 C151 1.465(7) . ?
C112 C113 1.395(7) . ?
C112 C152 1.435(7) . ?
C113 H113 0.9300 . ?
C113 C114 1.380(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.388(7) . ?
C115 H115 0.9300 . ?
C116 C121 1.369(7) . ?
C116 C155 1.446(7) . ?
C118 C119 1.393(7) . ?
C118 C156 1.449(7) . ?
C119 H119 0.9300 . ?
C119 C120 1.390(7) . ?
C120 H120 0.9300 . ?
C120 C121 1.384(7) . ?
C121 H121 0.9300 . ?
C122 C127 1.374(7) . ?
C122 C159 1.446(7) . ?
C124 C125 1.366(7) . ?
C124 C160 1.421(8) . ?
C125 H125 0.9300 . ?
C125 C126 1.399(7) . ?
C126 C127 1.405(7) . ?
C126 C219 1.504(7) . ?
C127 H127 0.9300 . ?
C128 C133 1.412(7) . ?
C128 C163 1.386(7) . ?
C130 C131 1.395(7) . ?
C130 C164 1.422(7) . ?
C131 H131 0.9300 . ?
C131 C132 1.372(7) . ?
C132 H132 0.9300 . ?
C132 C133 1.386(7) . ?
C133 H133 0.9300 . ?
C134 C135 1.411(7) . ?
C134 C139 1.387(8) . ?
C134 C167 1.431(8) . ?
C135 H135 0.9300 . ?
C135 C136 1.366(7) . ?
C136 H136 0.9300 . ?
C136 C137 1.362(8) . ?
C137 H137 0.9300 . ?
C137 C138 1.398(8) . ?
C138 H138 0.9300 . ?
C138 C139 1.367(8) . ?
C139 H139 0.9300 . ?
C140 C141 1.193(6) . ?
C142 C143 1.174(7) . ?
C144 C145 1.192(7) . ?
C146 C147 1.196(6) . ?
C148 C149 1.204(7) . ?
C150 C151 1.173(7) . ?
C152 C153 1.197(6) . ?
C154 C155 1.204(7) . ?
C156 C157 1.208(7) . ?
C158 C159 1.198(6) . ?
C160 C161 1.221(7) . ?
C162 C163 1.230(7) . ?
C164 C165 1.216(7) . ?
C166 C167 1.208(7) . ?
C168 C169 1.554(10) . ?
C168 C170 1.526(9) . ?
C168 C171 1.530(9) . ?
C169 H16A 0.9600 . ?
C169 H16B 0.9600 . ?
C169 H16C 0.9600 . ?
C170 H17J 0.9600 . ?
C170 H17K 0.9600 . ?
C170 H17L 0.9600 . ?
C171 H17G 0.9600 . ?
C171 H17H 0.9600 . ?
C171 H17I 0.9600 . ?
C172 C173 1.469(9) . ?
C172 C174 1.584(10) . ?
C172 C175 1.483(10) . ?
C173 H17M 0.9600 . ?
C173 H17N 0.9600 . ?
C173 H17O 0.9600 . ?
C174 H17S 0.9600 . ?
C174 H17T 0.9600 . ?
C174 H17U 0.9600 . ?
C175 H17V 0.9600 . ?
C175 H17W 0.9600 . ?
C175 H17X 0.9600 . ?
C176 C177 1.544(8) . ?
C176 C178 1.525(9) . ?
C176 C179 1.462(8) . ?
C177 H17A 0.9600 . ?
C177 H17B 0.9600 . ?
C177 H17C 0.9600 . ?
C178 H17D 0.9600 . ?
C178 H17E 0.9600 . ?
C178 H17F 0.9600 . ?
C179 H17P 0.9600 . ?
C179 H17Q 0.9600 . ?
C179 H17R 0.9600 . ?
C180 C181 1.314(10) . ?
C180 C182 1.511(9) . ?
C180 C183 1.692(13) . ?
C181 H18D 0.9600 . ?
C181 H18E 0.9600 . ?
C181 H18F 0.9600 . ?
C182 H18A 0.9600 . ?
C182 H18B 0.9600 . ?
C182 H18C 0.9600 . ?
C183 H18G 0.9600 . ?
C183 H18H 0.9600 . ?
C183 H18I 0.9600 . ?
C187 C188 1.375(7) . ?
C187 C200 1.423(8) . ?
C188 H188 0.9300 . ?
C188 C189 1.403(7) . ?
C189 H189 0.9300 . ?
C189 C190 1.369(8) . ?
C190 C191 1.461(8) . ?
C190 C201 1.418(8) . ?
C191 H191 0.9300 . ?
C191 C192 1.350(9) . ?
C192 H192 0.9300 . ?
C192 C193 1.425(9) . ?
C193 C194 1.369(9) . ?
C193 C202 1.440(8) . ?
C194 H194 0.9300 . ?
C194 C195 1.400(10) . ?
C195 H195 0.9300 . ?
C195 C196 1.407(9) . ?
C196 H196 0.9300 . ?
C196 C197 1.404(9) . ?
C197 C198 1.432(8) . ?
C197 C202 1.421(8) . ?
C198 H198 0.9300 . ?
C198 C199 1.357(8) . ?
C199 H199 0.9300 . ?
C199 C200 1.417(8) . ?
C200 C201 1.444(7) . ?
C201 C202 1.430(8) . ?
C203 C204 1.496(9) . ?
C203 C205 1.485(9) . ?
C203 C206 1.509(9) . ?
C204 H20G 0.9600 . ?
C204 H20H 0.9600 . ?
C204 H20I 0.9600 . ?
C205 H20M 0.9600 . ?
C205 H20N 0.9600 . ?
C205 H20O 0.9600 . ?
C206 H20J 0.9600 . ?
C206 H20K 0.9600 . ?
C206 H20L 0.9600 . ?
C207 C208 1.556(9) . ?
C207 C209 1.513(9) . ?
C207 C210 1.496(9) . ?
C208 H20D 0.9600 . ?
C208 H20E 0.9600 . ?
C208 H20F 0.9600 . ?
C209 H20A 0.9600 . ?
C209 H20B 0.9600 . ?
C209 H20C 0.9600 . ?
C210 H21P 0.9600 . ?
C210 H21Q 0.9600 . ?
C210 H21R 0.9600 . ?
C211 C212 1.603(10) . ?
C211 C213 1.444(8) . ?
C211 C214 1.496(8) . ?
C212 H21S 0.9600 . ?
C212 H21T 0.9600 . ?
C212 H21U 0.9600 . ?
C213 H21M 0.9600 . ?
C213 H21N 0.9600 . ?
C213 H21O 0.9600 . ?
C214 H21J 0.9600 . ?
C214 H21K 0.9600 . ?
C214 H21L 0.9600 . ?
C215 C216 1.518(8) . ?
C215 C217 1.520(8) . ?
C215 C218 1.527(8) . ?
C216 H21D 0.9600 . ?
C216 H21E 0.9600 . ?
C216 H21F 0.9600 . ?
C217 H21G 0.9600 . ?
C217 H21H 0.9600 . ?
C217 H21I 0.9600 . ?
C218 H21A 0.9600 . ?
C218 H21B 0.9600 . ?
C218 H21C 0.9600 . ?
C222 C223 1.403(8) . ?
C222 C235 1.420(8) . ?
C223 H223 0.9300 . ?
C223 C224 1.330(8) . ?
C224 H224 0.9300 . ?
C224 C225 1.483(10) . ?
C225 C226 1.380(9) . ?
C225 C236 1.393(9) . ?
C226 H226 0.9300 . ?
C226 C227 1.380(11) . ?
C227 H227 0.9300 . ?
C227 C228 1.475(10) . ?
C230 H230 0.9300 . ?
C230 C229 1.3900 . ?
C230 C231 1.3900 . ?
C229 H229 0.9300 . ?
C229 C228 1.3900 . ?
C228 C237 1.3900 . ?
C237 C232 1.3900 . ?
C237 C236 1.458(7) . ?
C232 C231 1.3900 . ?
C232 C233 1.441(7) . ?
C231 H231 0.9300 . ?
C233 H233 0.9300 . ?
C233 C234 1.345(9) . ?
C234 H234 0.9300 . ?
C234 C235 1.389(8) . ?
C235 C236 1.430(8) . ?
C238 C239 1.545(10) . ?
C238 C240 1.525(9) . ?
C238 C241 1.517(9) . ?
C239 H23A 0.9600 . ?
C239 H23B 0.9600 . ?
C239 H23C 0.9600 . ?
C240 H24G 0.9600 . ?
C240 H24H 0.9600 . ?
C240 H24I 0.9600 . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C242 C243 1.575(9) . ?
C242 C244 1.498(10) . ?
C242 C245 1.530(9) . ?
C243 H24D 0.9600 . ?
C243 H24E 0.9600 . ?
C243 H24F 0.9600 . ?
C244 H24J 0.9600 . ?
C244 H24K 0.9600 . ?
C244 H24L 0.9600 . ?
C245 H24M 0.9600 . ?
C245 H24N 0.9600 . ?
C245 H24O 0.9600 . ?
C246 C247 1.407(10) . ?
C246 C248 1.524(11) . ?
C246 C249 1.512(10) . ?
C247 H24V 0.9600 . ?
C247 H24W 0.9600 . ?
C247 H24X 0.9600 . ?
C248 H24S 0.9600 . ?
C248 H24T 0.9600 . ?
C248 H24U 0.9600 . ?
C249 H24P 0.9600 . ?
C249 H24Q 0.9600 . ?
C249 H24R 0.9600 . ?
C250 C251 1.511(3) . ?
C250 C252 1.511(3) . ?
C250 C253 1.511(3) . ?
C251 H25G 0.9600 . ?
C251 H25H 0.9600 . ?
C251 H25I 0.9600 . ?
C252 H25A 0.9600 . ?
C252 H25B 0.9600 . ?
C252 H25C 0.9600 . ?
C253 H25D 0.9600 . ?
C253 H25E 0.9600 . ?
C253 H25F 0.9600 . ?
O254 H25L 0.8506 . ?
O254 H25M 0.8508 . ?
O255 H25J 0.8515 . ?
O255 H25K 0.8488 . ?
O256 H25P 0.8489 . ?
O256 H25Q 0.8498 . ?
O257 H25N 0.8501 . ?
O257 H25O 0.8473 . ?
O274 C259 1.257(7) . ?
O275 C264 1.210(8) . ?
O276 C266 1.242(7) . ?
O277 C271 1.245(8) . ?
N258 C259 1.381(8) . ?
N258 C271 1.411(8) . ?
N258 C278 1.470(9) . ?
N265 C264 1.439(9) . ?
N265 C266 1.351(9) . ?
N265 C282 1.519(9) . ?
C259 C260 1.482(10) . ?
C260 C261 1.364(9) . ?
C260 C272 1.432(8) . ?
C261 H261 0.9300 . ?
C261 C262 1.404(9) . ?
C262 H262 0.9300 . ?
C262 C263 1.384(8) . ?
C263 C264 1.445(10) . ?
C263 C273 1.398(9) . ?
C266 C267 1.458(10) . ?
C267 C268 1.373(9) . ?
C267 C273 1.427(8) . ?
C268 H268 0.9300 . ?
C268 C269 1.380(9) . ?
C269 H269 0.9300 . ?
C269 C270 1.428(8) . ?
C270 C271 1.432(10) . ?
C270 C272 1.406(9) . ?
C272 C273 1.405(10) . ?
C278 H27A 0.9700 . ?
C278 H27B 0.9700 . ?
C278 C279 1.469(9) . ?
C279 H27C 0.9700 . ?
C279 H27D 0.9700 . ?
C279 C280 1.412(12) . ?
C280 H28G 0.9700 . ?
C280 H28H 0.9700 . ?
C280 C281 1.588(15) . ?
C281 H28L 0.9600 . ?
C281 H28M 0.9600 . ?
C281 H28N 0.9600 . ?
C282 H28A 0.9700 . ?
C282 H28B 0.9700 . ?
C282 C283 1.554(11) . ?
C283 H28C 0.9700 . ?
C283 H28D 0.9700 . ?
C283 C284 1.496(10) . ?
C284 H28E 0.9700 . ?
C284 H28F 0.9700 . ?
C284 C285 1.534(11) . ?
C285 H28I 0.9600 . ?
C285 H28J 0.9600 . ?
C285 H28K 0.9600 . ?
C291 H29G 0.9600 . ?
C291 H29H 0.9600 . ?
C291 H29I 0.9600 . ?
C291 C292 1.684(14) . ?
C292 H29A 0.9700 . ?
C292 H29B 0.9700 . ?
C292 C293 1.465(14) . ?
C293 H29C 0.9700 . ?
C293 H29D 0.9700 . ?
C293 C294 1.570(13) . ?
C294 H29E 0.9700 . ?
C294 H29F 0.9700 . ?
C294 C295 1.543(2) . ?
C295 H29J 0.9600 . ?
C295 H29K 0.9600 . ?
C295 H29L 0.9600 . ?
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
N3 C2 C10 C9 1.4(6) . . . . ?
N3 C2 C10 C11 -177.7(5) . . . . ?
N3 C4 C5 C6 179.6(5) . . . . ?
N3 C4 C5 C142 0.0(8) . . . . ?
N3 C4 C9 C8 -177.7(4) . . . . ?
N3 C4 C9 C10 -0.6(6) . . . . ?
N16 C15 C23 C22 0.1(6) . . . . ?
N16 C15 C23 C24 176.3(4) . . . . ?
N16 C17 C18 C19 174.0(5) . . . . ?
N16 C17 C18 C146 -2.2(8) . . . . ?
N16 C17 C22 C21 -174.7(4) . . . . ?
N16 C17 C22 C23 0.9(6) . . . . ?
N29 C28 C36 C35 -0.2(6) . . . . ?
N29 C28 C36 C37 179.8(5) . . . . ?
N29 C30 C31 C32 -179.3(5) . . . . ?
N29 C30 C31 C150 2.0(9) . . . . ?
N29 C30 C35 C34 -179.7(5) . . . . ?
N29 C30 C35 C36 -0.4(6) . . . . ?
N42 C41 C49 C48 -0.3(5) . . . . ?
N42 C41 C49 C50 176.2(4) . . . . ?
N42 C43 C44 C45 -178.5(4) . . . . ?
N42 C43 C44 C154 2.9(8) . . . . ?
N42 C43 C48 C47 178.5(4) . . . . ?
N42 C43 C48 C49 -2.6(5) . . . . ?
N55 C54 C62 C61 -1.4(5) . . . . ?
N55 C54 C62 C63 178.4(4) . . . . ?
N55 C56 C57 C58 -179.7(4) . . . . ?
N55 C56 C57 C158 2.8(8) . . . . ?
N55 C56 C61 C60 179.1(4) . . . . ?
N55 C56 C61 C62 1.1(5) . . . . ?
N68 C67 C75 C74 -1.1(6) . . . . ?
N68 C67 C75 C76 -177.6(5) . . . . ?
N68 C69 C70 C71 -177.4(6) . . . . ?
N68 C69 C70 C162 1.7(9) . . . . ?
N68 C69 C74 C73 178.3(5) . . . . ?
N68 C69 C74 C75 -1.3(6) . . . . ?
N81 C80 C88 C87 0.2(6) . . . . ?
N81 C80 C88 C89 -177.8(4) . . . . ?
N81 C82 C83 C84 178.8(5) . . . . ?
N81 C82 C83 C166 2.0(8) . . . . ?
N81 C82 C87 C86 -179.0(4) . . . . ?
N81 C82 C87 C88 -0.5(5) . . . . ?
N99 C98 C103 C102 -2.7(9) . . . . ?
N99 C100 C101 C102 -2.1(8) . . . . ?
N99 C100 C144 C145 32(3) . . . . ?
N105 C104 C109 C108 0.5(7) . . . . ?
N105 C106 C107 C108 -0.1(7) . . . . ?
N111 C110 C115 C114 -1.3(8) . . . . ?
N111 C112 C113 C114 0.4(7) . . . . ?
N111 C112 C152 C153 -1(3) . . . . ?
N117 C116 C121 C120 -1.3(8) . . . . ?
N117 C118 C119 C120 -0.5(8) . . . . ?
N123 C122 C127 C126 2.4(7) . . . . ?
N123 C124 C125 C126 -0.4(8) . . . . ?
N129 C128 C133 C132 -1.3(8) . . . . ?
N129 C130 C131 C132 1.4(8) . . . . ?
N186 C187 C188 C189 177.2(5) . . . . ?
N186 C187 C200 C199 1.8(8) . . . . ?
N186 C187 C200 C201 -179.0(4) . . . . ?
N221 C222 C223 C224 178.6(6) . . . . ?
N221 C222 C235 C234 -3.5(9) . . . . ?
N221 C222 C235 C236 178.5(5) . . . . ?
C1 C2 C10 C9 178.1(4) . . . . ?
C1 C2 C10 C11 -1.0(8) . . . . ?
C2 N3 C4 C5 178.1(5) . . . . ?
C2 N3 C4 C9 1.4(6) . . . . ?
C2 C1 C13 C12 -1.7(8) . . . . ?
C2 C10 C11 C12 1.1(8) . . . . ?
C4 N3 C2 C1 -178.1(5) . . . . ?
C4 N3 C2 C10 -1.8(6) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C4 C9 C10 C2 -0.5(6) . . . . ?
C4 C9 C10 C11 178.4(6) . . . . ?
C5 C4 C9 C8 5.4(7) . . . . ?
C5 C4 C9 C10 -177.5(5) . . . . ?
C5 C6 C7 C8 2.4(8) . . . . ?
C5 C6 C7 C172 -176.5(5) . . . . ?
C6 C7 C8 C9 -1.1(8) . . . . ?
C6 C7 C172 C173 -119.4(8) . . . . ?
C6 C7 C172 C174 -4.0(8) . . . . ?
C6 C7 C172 C175 113.0(8) . . . . ?
C7 C8 C9 C4 -2.7(8) . . . . ?
C7 C8 C9 C10 -178.8(6) . . . . ?
C8 C7 C172 C173 61.8(9) . . . . ?
C8 C7 C172 C174 177.2(6) . . . . ?
C8 C7 C172 C175 -65.9(8) . . . . ?
C8 C9 C10 C2 176.0(6) . . . . ?
C8 C9 C10 C11 -5.1(11) . . . . ?
C9 C4 C5 C6 -4.1(7) . . . . ?
C9 C4 C5 C142 176.3(5) . . . . ?
C9 C10 C11 C12 -177.6(6) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C10 C11 C12 C168 177.7(5) . . . . ?
C11 C12 C13 C1 1.8(8) . . . . ?
C11 C12 C168 C169 -133.3(7) . . . . ?
C11 C12 C168 C170 -15.5(9) . . . . ?
C11 C12 C168 C171 107.1(7) . . . . ?
C13 C1 C2 N3 177.3(5) . . . . ?
C13 C1 C2 C10 1.2(7) . . . . ?
C13 C12 C168 C169 45.7(8) . . . . ?
C13 C12 C168 C170 163.6(6) . . . . ?
C13 C12 C168 C171 -73.9(8) . . . . ?
C14 C15 C23 C22 -177.4(5) . . . . ?
C14 C15 C23 C24 -1.2(8) . . . . ?
C15 N16 C17 C18 -175.1(5) . . . . ?
C15 N16 C17 C22 -0.8(5) . . . . ?
C15 C14 C26 C25 0.1(8) . . . . ?
C15 C23 C24 C25 1.6(8) . . . . ?
C17 N16 C15 C14 177.6(5) . . . . ?
C17 N16 C15 C23 0.4(5) . . . . ?
C17 C18 C19 C20 -1.7(8) . . . . ?
C17 C22 C23 C15 -0.6(6) . . . . ?
C17 C22 C23 C24 -176.2(5) . . . . ?
C18 C17 C22 C21 0.0(8) . . . . ?
C18 C17 C22 C23 175.7(4) . . . . ?
C18 C19 C20 C21 2.4(9) . . . . ?
C18 C19 C20 C180 -176.4(6) . . . . ?
C19 C20 C21 C22 -1.8(9) . . . . ?
C19 C20 C180 C181 -125.6(9) . . . . ?
C19 C20 C180 C182 20.7(10) . . . . ?
C19 C20 C180 C183 118.7(7) . . . . ?
C20 C21 C22 C17 0.7(8) . . . . ?
C20 C21 C22 C23 -173.7(6) . . . . ?
C21 C20 C180 C181 55.5(11) . . . . ?
C21 C20 C180 C182 -158.1(7) . . . . ?
C21 C20 C180 C183 -60.1(9) . . . . ?
C21 C22 C23 C15 174.2(6) . . . . ?
C21 C22 C23 C24 -1.3(10) . . . . ?
C22 C17 C18 C19 0.4(7) . . . . ?
C22 C17 C18 C146 -175.8(5) . . . . ?
C22 C23 C24 C25 176.6(5) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C23 C24 C25 C176 176.1(5) . . . . ?
C24 C25 C26 C14 0.3(8) . . . . ?
C24 C25 C176 C177 -90.4(7) . . . . ?
C24 C25 C176 C178 25.5(8) . . . . ?
C24 C25 C176 C179 150.9(7) . . . . ?
C26 C14 C15 N16 -176.5(5) . . . . ?
C26 C14 C15 C23 0.4(8) . . . . ?
C26 C25 C176 C177 86.7(6) . . . . ?
C26 C25 C176 C178 -157.4(6) . . . . ?
C26 C25 C176 C179 -32.0(8) . . . . ?
C27 C28 C36 C35 -179.2(5) . . . . ?
C27 C28 C36 C37 0.7(8) . . . . ?
C28 N29 C30 C31 -179.9(5) . . . . ?
C28 N29 C30 C35 0.3(6) . . . . ?
C28 C27 C39 C38 0.3(7) . . . . ?
C28 C36 C37 C38 0.0(8) . . . . ?
C30 N29 C28 C27 178.9(5) . . . . ?
C30 N29 C28 C36 -0.1(6) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
C30 C35 C36 C28 0.4(6) . . . . ?
C30 C35 C36 C37 -179.6(6) . . . . ?
C31 C30 C35 C34 0.4(8) . . . . ?
C31 C30 C35 C36 179.7(5) . . . . ?
C31 C32 C33 C34 -1.0(9) . . . . ?
C31 C32 C33 C207 177.9(6) . . . . ?
C32 C33 C34 C35 1.9(9) . . . . ?
C32 C33 C207 C208 -76.2(7) . . . . ?
C32 C33 C207 C209 43.1(8) . . . . ?
C32 C33 C207 C210 166.0(7) . . . . ?
C33 C34 C35 C30 -1.7(9) . . . . ?
C33 C34 C35 C36 179.2(6) . . . . ?
C34 C33 C207 C208 102.6(7) . . . . ?
C34 C33 C207 C209 -138.1(6) . . . . ?
C34 C33 C207 C210 -15.2(10) . . . . ?
C34 C35 C36 C28 179.5(6) . . . . ?
C34 C35 C36 C37 -0.4(11) . . . . ?
C35 C30 C31 C32 0.5(8) . . . . ?
C35 C30 C31 C150 -178.2(5) . . . . ?
C35 C36 C37 C38 179.9(6) . . . . ?
C36 C37 C38 C39 -0.5(8) . . . . ?
C36 C37 C38 C203 177.8(5) . . . . ?
C37 C38 C39 C27 0.4(8) . . . . ?
C37 C38 C203 C204 -108.6(7) . . . . ?
C37 C38 C203 C205 8.4(9) . . . . ?
C37 C38 C203 C206 132.7(7) . . . . ?
C39 C27 C28 N29 -179.7(5) . . . . ?
C39 C27 C28 C36 -0.8(7) . . . . ?
C39 C38 C203 C204 69.6(7) . . . . ?
C39 C38 C203 C205 -173.4(6) . . . . ?
C39 C38 C203 C206 -49.1(7) . . . . ?
C40 C41 C49 C48 178.0(4) . . . . ?
C40 C41 C49 C50 -5.5(7) . . . . ?
C41 N42 C43 C44 -178.5(5) . . . . ?
C41 N42 C43 C48 2.5(5) . . . . ?
C41 C40 C52 C51 -3.2(7) . . . . ?
C41 C49 C50 C51 0.7(7) . . . . ?
C43 N42 C41 C40 -179.4(5) . . . . ?
C43 N42 C41 C49 -1.3(5) . . . . ?
C43 C44 C45 C46 0.9(7) . . . . ?
C43 C48 C49 C41 1.8(5) . . . . ?
C43 C48 C49 C50 -174.1(5) . . . . ?
C44 C43 C48 C47 -0.6(7) . . . . ?
C44 C43 C48 C49 178.3(4) . . . . ?
C44 C45 C46 C47 -2.1(8) . . . . ?
C45 C46 C47 C48 1.9(8) . . . . ?
C46 C47 C48 C43 -0.5(7) . . . . ?
C46 C47 C48 C49 -179.1(5) . . . . ?
C47 C48 C49 C41 -179.5(5) . . . . ?
C47 C48 C49 C50 4.6(9) . . . . ?
C48 C43 C44 C45 0.4(7) . . . . ?
C48 C43 C44 C154 -178.2(4) . . . . ?
C48 C49 C50 C51 176.1(5) . . . . ?
C49 C50 C51 C52 2.7(8) . . . . ?
C50 C51 C52 C40 -1.5(8) . . . . ?
C52 C40 C41 N42 -175.4(4) . . . . ?
C52 C40 C41 C49 6.6(7) . . . . ?
C53 C54 C62 C61 -179.3(4) . . . . ?
C53 C54 C62 C63 0.5(7) . . . . ?
C54 N55 C56 C57 178.3(5) . . . . ?
C54 N55 C56 C61 -2.0(5) . . . . ?
C54 C53 C65 C64 -0.1(8) . . . . ?
C54 C62 C63 C64 0.7(8) . . . . ?
C56 N55 C54 C53 179.8(5) . . . . ?
C56 N55 C54 C62 2.2(5) . . . . ?
C56 C57 C58 C59 0.4(7) . . . . ?
C56 C61 C62 C54 0.2(5) . . . . ?
C56 C61 C62 C63 -179.6(6) . . . . ?
C57 C56 C61 C60 -1.2(8) . . . . ?
C57 C56 C61 C62 -179.2(4) . . . . ?
C57 C58 C59 C60 -1.1(7) . . . . ?
C57 C58 C59 C215 -179.8(4) . . . . ?
C58 C59 C60 C61 0.6(7) . . . . ?
C58 C59 C215 C216 -53.4(7) . . . . ?
C58 C59 C215 C217 66.5(7) . . . . ?
C58 C59 C215 C218 -174.8(5) . . . . ?
C59 C60 C61 C56 0.4(7) . . . . ?
C59 C60 C61 C62 177.9(5) . . . . ?
C60 C59 C215 C216 127.9(6) . . . . ?
C60 C59 C215 C217 -112.2(6) . . . . ?
C60 C59 C215 C218 6.6(7) . . . . ?
C60 C61 C62 C54 -177.5(5) . . . . ?
C60 C61 C62 C63 2.7(10) . . . . ?
C61 C56 C57 C58 0.7(7) . . . . ?
C61 C56 C57 C158 -176.8(5) . . . . ?
C61 C62 C63 C64 -179.5(5) . . . . ?
C62 C63 C64 C65 -1.5(8) . . . . ?
C62 C63 C64 C211 177.6(5) . . . . ?
C63 C64 C65 C53 1.3(8) . . . . ?
C63 C64 C211 C212 -77.0(7) . . . . ?
C63 C64 C211 C213 38.4(8) . . . . ?
C63 C64 C211 C214 168.8(6) . . . . ?
C65 C53 C54 N55 -178.2(5) . . . . ?
C65 C53 C54 C62 -0.8(7) . . . . ?
C65 C64 C211 C212 102.0(7) . . . . ?
C65 C64 C211 C213 -142.5(7) . . . . ?
C65 C64 C211 C214 -12.1(9) . . . . ?
C66 C67 C75 C74 176.8(5) . . . . ?
C66 C67 C75 C76 0.3(8) . . . . ?
C67 N68 C69 C70 175.6(6) . . . . ?
C67 N68 C69 C74 0.7(6) . . . . ?
C67 C66 C78 C77 -1.4(8) . . . . ?
C67 C75 C76 C77 -0.7(9) . . . . ?
C69 N68 C67 C66 -177.4(5) . . . . ?
C69 N68 C67 C75 0.3(6) . . . . ?
C69 C70 C71 C72 3.3(9) . . . . ?
C69 C74 C75 C67 1.5(6) . . . . ?
C69 C74 C75 C76 177.3(6) . . . . ?
C70 C69 C74 C73 2.7(9) . . . . ?
C70 C69 C74 C75 -176.9(5) . . . . ?
C70 C71 C72 C73 -3.2(9) . . . . ?
C70 C71 C72 C242 176.7(6) . . . . ?
C71 C72 C73 C74 2.9(9) . . . . ?
C71 C72 C242 C243 -80.9(8) . . . . ?
C71 C72 C242 C244 36.6(9) . . . . ?
C71 C72 C242 C245 162.2(7) . . . . ?
C72 C73 C74 C69 -2.8(9) . . . . ?
C72 C73 C74 C75 176.7(6) . . . . ?
C73 C72 C242 C243 98.9(7) . . . . ?
C73 C72 C242 C244 -143.5(7) . . . . ?
C73 C72 C242 C245 -17.9(10) . . . . ?
C73 C74 C75 C67 -178.1(6) . . . . ?
C73 C74 C75 C76 -2.2(12) . . . . ?
C74 C69 C70 C71 -2.9(8) . . . . ?
C74 C69 C70 C162 176.2(5) . . . . ?
C74 C75 C76 C77 -176.1(6) . . . . ?
C75 C76 C77 C78 0.1(8) . . . . ?
C75 C76 C77 C238 177.7(5) . . . . ?
C76 C77 C78 C66 1.0(8) . . . . ?
C76 C77 C238 C239 -119.6(8) . . . . ?
C76 C77 C238 C240 -1.2(8) . . . . ?
C76 C77 C238 C241 120.6(6) . . . . ?
C78 C66 C67 N68 178.1(5) . . . . ?
C78 C66 C67 C75 0.7(8) . . . . ?
C78 C77 C238 C239 58.0(8) . . . . ?
C78 C77 C238 C240 176.4(5) . . . . ?
C78 C77 C238 C241 -61.8(7) . . . . ?
C79 C80 C88 C87 -179.6(4) . . . . ?
C79 C80 C88 C89 2.3(7) . . . . ?
C80 N81 C82 C83 -178.4(5) . . . . ?
C80 N81 C82 C87 0.6(5) . . . . ?
C80 C79 C91 C90 1.0(7) . . . . ?
C80 C88 C89 C90 -0.3(8) . . . . ?
C82 N81 C80 C79 179.3(5) . . . . ?
C82 N81 C80 C88 -0.5(5) . . . . ?
C82 C83 C84 C85 0.9(8) . . . . ?
C82 C87 C88 C80 0.2(6) . . . . ?
C82 C87 C88 C89 177.8(5) . . . . ?
C83 C82 C87 C86 0.1(7) . . . . ?
C83 C82 C87 C88 178.6(5) . . . . ?
C83 C84 C85 C86 -1.8(9) . . . . ?
C83 C84 C85 C250 -179.7(5) . . . . ?
C84 C85 C86 C87 1.8(8) . . . . ?
C84 C85 C250 C251 -132.0(6) . . . . ?
C84 C85 C250 C252 -11.4(7) . . . . ?
C84 C85 C250 C253 109.7(6) . . . . ?
C85 C86 C87 C82 -1.0(8) . . . . ?
C85 C86 C87 C88 -179.0(6) . . . . ?
C86 C85 C250 C251 50.1(7) . . . . ?
C86 C85 C250 C252 170.7(6) . . . . ?
C86 C85 C250 C253 -68.2(7) . . . . ?
C86 C87 C88 C80 178.3(6) . . . . ?
C86 C87 C88 C89 -4.0(10) . . . . ?
C87 C82 C83 C84 -0.1(7) . . . . ?
C87 C82 C83 C166 -176.9(5) . . . . ?
C87 C88 C89 C90 -177.6(6) . . . . ?
C88 C89 C90 C91 -1.4(8) . . . . ?
C88 C89 C90 C246 177.9(5) . . . . ?
C89 C90 C91 C79 0.9(8) . . . . ?
C89 C90 C246 C247 -48.7(10) . . . . ?
C89 C90 C246 C248 74.2(8) . . . . ?
C89 C90 C246 C249 -173.8(6) . . . . ?
C91 C79 C80 N81 177.5(5) . . . . ?
C91 C79 C80 C88 -2.7(7) . . . . ?
C91 C90 C246 C247 130.5(9) . . . . ?
C91 C90 C246 C248 -106.6(7) . . . . ?
C91 C90 C246 C249 5.4(8) . . . . ?
C92 C93 C94 C95 -0.1(9) . . . . ?
C93 C92 C97 C96 -1.1(8) . . . . ?
C93 C94 C95 C96 -0.1(9) . . . . ?
C94 C95 C96 C97 -0.3(9) . . . . ?
C95 C96 C97 C92 0.9(9) . . . . ?
C97 C92 C93 C94 0.6(8) . . . . ?
C98 N99 C100 C101 1.9(8) . . . . ?
C98 N99 C100 C144 -175.2(5) . . . . ?
C100 N99 C98 C103 0.5(8) . . . . ?
C100 N99 C98 C143 176.8(5) . . . . ?
C100 C101 C102 C103 -0.1(9) . . . . ?
C101 C100 C144 C145 -145(3) . . . . ?
C101 C102 C103 C98 2.4(10) . . . . ?
C104 N105 C106 C107 -0.6(7) . . . . ?
C104 N105 C106 C148 176.4(4) . . . . ?
C106 N105 C104 C109 0.4(7) . . . . ?
C106 N105 C104 C147 -178.5(4) . . . . ?
C106 C107 C108 C109 1.0(7) . . . . ?
C106 C107 C108 C184 179.0(5) . . . . ?
C107 C108 C109 C104 -1.2(7) . . . . ?
C107 C108 C184 O185 -31.0(8) . . . . ?
C107 C108 C184 N186 147.6(5) . . . . ?
C109 C108 C184 O185 147.0(5) . . . . ?
C109 C108 C184 N186 -34.4(7) . . . . ?
C110 N111 C112 C113 -0.5(7) . . . . ?
C110 N111 C112 C152 -179.9(4) . . . . ?
C112 N111 C110 C115 1.0(7) . . . . ?
C112 N111 C110 C151 179.2(4) . . . . ?
C112 C113 C114 C115 -0.8(8) . . . . ?
C113 C112 C152 C153 -180(100) . . . . ?
C113 C114 C115 C110 1.2(7) . . . . ?
C116 N117 C118 C119 -0.4(8) . . . . ?
C116 N117 C118 C156 178.5(5) . . . . ?
C118 N117 C116 C121 1.3(8) . . . . ?
C118 N117 C116 C155 -179.4(4) . . . . ?
C118 C119 C120 C121 0.5(8) . . . . ?
C119 C120 C121 C116 0.4(8) . . . . ?
C122 N123 C124 C125 0.4(7) . . . . ?
C122 N123 C124 C160 177.5(4) . . . . ?
C124 N123 C122 C127 -1.4(7) . . . . ?
C124 N123 C122 C159 178.4(4) . . . . ?
C124 C125 C126 C127 1.4(7) . . . . ?
C124 C125 C126 C219 178.0(5) . . . . ?
C125 C126 C127 C122 -2.3(7) . . . . ?
C125 C126 C219 O220 176.3(5) . . . . ?
C125 C126 C219 N221 -1.0(8) . . . . ?
C127 C126 C219 O220 -7.0(8) . . . . ?
C127 C126 C219 N221 175.7(5) . . . . ?
C128 N129 C130 C131 -1.8(7) . . . . ?
C128 N129 C130 C164 177.9(4) . . . . ?
C130 N129 C128 C133 1.7(8) . . . . ?
C130 N129 C128 C163 -178.1(5) . . . . ?
C130 C131 C132 C133 -1.0(8) . . . . ?
C131 C132 C133 C128 0.9(8) . . . . ?
C134 C135 C136 C137 -1.4(9) . . . . ?
C135 C134 C139 C138 -0.1(9) . . . . ?
C135 C136 C137 C138 0.5(10) . . . . ?
C136 C137 C138 C139 0.6(10) . . . . ?
C137 C138 C139 C134 -0.7(9) . . . . ?
C139 C134 C135 C136 1.2(8) . . . . ?
C140 C92 C93 C94 178.0(5) . . . . ?
C140 C92 C97 C96 -178.3(5) . . . . ?
C141 C1 C2 N3 3.1(8) . . . . ?
C141 C1 C2 C10 -173.0(5) . . . . ?
C141 C1 C13 C12 172.5(5) . . . . ?
C142 C5 C6 C7 179.8(5) . . . . ?
C143 C98 C103 C102 -178.5(6) . . . . ?
C144 C100 C101 C102 174.7(6) . . . . ?
C145 C14 C15 N16 -0.5(9) . . . . ?
C145 C14 C15 C23 176.4(5) . . . . ?
C145 C14 C26 C25 -176.0(5) . . . . ?
C146 C18 C19 C20 174.7(5) . . . . ?
C147 C104 C109 C108 179.3(5) . . . . ?
C148 C106 C107 C108 -176.8(5) . . . . ?
C149 C27 C28 N29 2.8(8) . . . . ?
C149 C27 C28 C36 -178.3(5) . . . . ?
C149 C27 C39 C38 177.9(5) . . . . ?
C150 C31 C32 C33 178.4(6) . . . . ?
C151 C110 C115 C114 -179.3(5) . . . . ?
C152 C112 C113 C114 179.8(5) . . . . ?
C153 C40 C41 N42 5.1(8) . . . . ?
C153 C40 C41 C49 -172.9(4) . . . . ?
C153 C40 C52 C51 176.3(5) . . . . ?
C154 C44 C45 C46 179.5(5) . . . . ?
C155 C116 C121 C120 179.5(5) . . . . ?
C156 C118 C119 C120 -179.2(5) . . . . ?
C157 C53 C54 N55 2.1(8) . . . . ?
C157 C53 C54 C62 179.5(5) . . . . ?
C157 C53 C65 C64 179.6(5) . . . . ?
C158 C57 C58 C59 177.9(5) . . . . ?
C159 C122 C127 C126 -177.4(4) . . . . ?
C160 C124 C125 C126 -177.4(5) . . . . ?
C161 C66 C67 N68 0.9(9) . . . . ?
C161 C66 C67 C75 -176.5(5) . . . . ?
C161 C66 C78 C77 175.8(5) . . . . ?
C162 C70 C71 C72 -175.8(6) . . . . ?
C163 C128 C133 C132 178.5(5) . . . . ?
C164 C130 C131 C132 -178.2(5) . . . . ?
C165 C79 C80 N81 -0.7(8) . . . . ?
C165 C79 C80 C88 179.1(5) . . . . ?
C165 C79 C91 C90 179.2(5) . . . . ?
C166 C83 C84 C85 177.6(5) . . . . ?
C167 C134 C135 C136 179.6(5) . . . . ?
C167 C134 C139 C138 -178.5(5) . . . . ?
C168 C12 C13 C1 -177.3(5) . . . . ?
C172 C7 C8 C9 177.8(5) . . . . ?
C176 C25 C26 C14 -176.9(5) . . . . ?
C180 C20 C21 C22 177.0(6) . . . . ?
C184 N186 C187 C188 -27.7(8) . . . . ?
C184 N186 C187 C200 153.0(5) . . . . ?
C184 C108 C109 C104 -179.2(5) . . . . ?
C187 N186 C184 O185 5.2(9) . . . . ?
C187 N186 C184 C108 -173.4(5) . . . . ?
C187 C188 C189 C190 2.9(8) . . . . ?
C187 C200 C201 C190 0.7(8) . . . . ?
C187 C200 C201 C202 179.9(5) . . . . ?
C188 C187 C200 C199 -177.5(5) . . . . ?
C188 C187 C200 C201 1.7(8) . . . . ?
C188 C189 C190 C191 -180.0(5) . . . . ?
C188 C189 C190 C201 -0.4(9) . . . . ?
C189 C190 C191 C192 -179.1(6) . . . . ?
C189 C190 C201 C200 -1.3(8) . . . . ?
C189 C190 C201 C202 179.5(5) . . . . ?
C190 C191 C192 C193 -0.1(9) . . . . ?
C190 C201 C202 C193 -0.6(8) . . . . ?
C190 C201 C202 C197 179.6(5) . . . . ?
C191 C190 C201 C200 178.2(5) . . . . ?
C191 C190 C201 C202 -0.9(8) . . . . ?
C191 C192 C193 C194 179.7(6) . . . . ?
C191 C192 C193 C202 -1.4(9) . . . . ?
C192 C193 C194 C195 178.8(6) . . . . ?
C192 C193 C202 C197 -178.5(5) . . . . ?
C192 C193 C202 C201 1.7(8) . . . . ?
C193 C194 C195 C196 1.3(10) . . . . ?
C194 C193 C202 C197 0.6(8) . . . . ?
C194 C193 C202 C201 -179.3(5) . . . . ?
C194 C195 C196 C197 -2.9(10) . . . . ?
C195 C196 C197 C198 -178.1(6) . . . . ?
C195 C196 C197 C202 3.3(9) . . . . ?
C196 C197 C198 C199 -176.6(6) . . . . ?
C196 C197 C202 C193 -2.1(8) . . . . ?
C196 C197 C202 C201 177.7(6) . . . . ?
C197 C198 C199 C200 -2.6(9) . . . . ?
C198 C197 C202 C193 179.2(5) . . . . ?
C198 C197 C202 C201 -1.0(8) . . . . ?
C198 C199 C200 C187 -178.8(6) . . . . ?
C198 C199 C200 C201 2.0(8) . . . . ?
C199 C200 C201 C190 180.0(5) . . . . ?
C199 C200 C201 C202 -0.8(8) . . . . ?
C200 C187 C188 C189 -3.5(8) . . . . ?
C200 C201 C202 C193 -179.7(5) . . . . ?
C200 C201 C202 C197 0.4(8) . . . . ?
C201 C190 C191 C192 1.3(8) . . . . ?
C202 C193 C194 C195 -0.2(9) . . . . ?
C202 C197 C198 C199 2.0(9) . . . . ?
C203 C38 C39 C27 -178.0(5) . . . . ?
C207 C33 C34 C35 -176.9(6) . . . . ?
C211 C64 C65 C53 -177.8(5) . . . . ?
C215 C59 C60 C61 179.3(5) . . . . ?
C219 N221 C222 C223 118.2(6) . . . . ?
C219 N221 C222 C235 -61.1(8) . . . . ?
C219 C126 C127 C122 -179.3(4) . . . . ?
C222 N221 C219 O220 9.2(9) . . . . ?
C222 N221 C219 C126 -173.6(5) . . . . ?
C222 C223 C224 C225 3.1(9) . . . . ?
C222 C235 C236 C225 2.6(8) . . . . ?
C222 C235 C236 C237 178.7(5) . . . . ?
C223 C222 C235 C234 177.2(5) . . . . ?
C223 C222 C235 C236 -0.9(8) . . . . ?
C223 C224 C225 C226 179.7(5) . . . . ?
C223 C224 C225 C236 -1.3(9) . . . . ?
C224 C225 C226 C227 179.3(6) . . . . ?
C224 C225 C236 C237 -177.7(5) . . . . ?
C224 C225 C236 C235 -1.5(9) . . . . ?
C225 C226 C227 C228 0.4(10) . . . . ?
C226 C225 C236 C237 1.2(9) . . . . ?
C226 C225 C236 C235 177.4(6) . . . . ?
C226 C227 C228 C229 179.8(5) . . . . ?
C226 C227 C228 C237 -3.0(8) . . . . ?
C227 C228 C237 C232 -177.3(4) . . . . ?
C227 C228 C237 C236 4.6(5) . . . . ?
C230 C229 C228 C227 177.2(5) . . . . ?
C230 C229 C228 C237 0.0 . . . . ?
C229 C230 C231 C232 0.0 . . . . ?
C229 C228 C237 C232 0.0 . . . . ?
C229 C228 C237 C236 -178.1(5) . . . . ?
C228 C237 C232 C231 0.0 . . . . ?
C228 C237 C232 C233 177.3(5) . . . . ?
C228 C237 C236 C225 -3.8(7) . . . . ?
C228 C237 C236 C235 179.8(4) . . . . ?
C237 C232 C231 C230 0.0 . . . . ?
C237 C232 C233 C234 5.3(9) . . . . ?
C232 C237 C236 C225 178.1(4) . . . . ?
C232 C237 C236 C235 1.7(7) . . . . ?
C232 C233 C234 C235 -3.2(11) . . . . ?
C231 C230 C229 C228 0.0 . . . . ?
C231 C232 C233 C234 -177.4(5) . . . . ?
C233 C232 C231 C230 -177.3(5) . . . . ?
C233 C234 C235 C222 -177.7(7) . . . . ?
C233 C234 C235 C236 0.3(10) . . . . ?
C234 C235 C236 C225 -175.7(6) . . . . ?
C234 C235 C236 C237 0.5(8) . . . . ?
C235 C222 C223 C224 -2.0(9) . . . . ?
C236 C225 C226 C227 0.4(10) . . . . ?
C236 C237 C232 C231 178.1(5) . . . . ?
C236 C237 C232 C233 -4.6(6) . . . . ?
C238 C77 C78 C66 -176.7(5) . . . . ?
C242 C72 C73 C74 -177.0(6) . . . . ?
C246 C90 C91 C79 -178.3(5) . . . . ?
C250 C85 C86 C87 179.7(5) . . . . ?
O274 C259 C260 C261 -3.0(9) . . . . ?
O274 C259 C260 C272 177.5(5) . . . . ?
O276 C266 C267 C268 -0.7(10) . . . . ?
O276 C266 C267 C273 -178.7(6) . . . . ?
N258 C259 C260 C261 178.9(5) . . . . ?
N258 C259 C260 C272 -0.5(8) . . . . ?
N258 C278 C279 C280 -177.3(7) . . . . ?
N265 C266 C267 C268 -180.0(6) . . . . ?
N265 C266 C267 C273 2.0(9) . . . . ?
N265 C282 C283 C284 66.1(9) . . . . ?
C259 N258 C271 O277 -176.9(5) . . . . ?
C259 N258 C271 C270 4.9(8) . . . . ?
C259 N258 C278 C279 84.2(7) . . . . ?
C259 C260 C261 C262 179.6(6) . . . . ?
C259 C260 C272 C270 1.5(8) . . . . ?
C259 C260 C272 C273 179.3(5) . . . . ?
C260 C261 C262 C263 0.4(10) . . . . ?
C260 C272 C273 C263 1.9(9) . . . . ?
C260 C272 C273 C267 179.7(5) . . . . ?
C261 C260 C272 C270 -177.9(5) . . . . ?
C261 C260 C272 C273 -0.1(8) . . . . ?
C261 C262 C263 C264 -178.3(6) . . . . ?
C261 C262 C263 C273 1.3(9) . . . . ?
C262 C263 C264 O275 0.8(10) . . . . ?
C262 C263 C264 N265 -178.6(5) . . . . ?
C262 C263 C273 C267 179.7(6) . . . . ?
C262 C263 C273 C272 -2.5(9) . . . . ?
C264 N265 C266 O276 179.9(6) . . . . ?
C264 N265 C266 C267 -0.9(10) . . . . ?
C264 N265 C282 C283 89.0(7) . . . . ?
C264 C263 C273 C267 -0.6(9) . . . . ?
C264 C263 C273 C272 177.2(6) . . . . ?
C266 N265 C264 O275 179.6(6) . . . . ?
C266 N265 C264 C263 -1.0(9) . . . . ?
C266 N265 C282 C283 -93.9(8) . . . . ?
C266 C267 C268 C269 -178.2(6) . . . . ?
C266 C267 C273 C263 -1.3(9) . . . . ?
C266 C267 C273 C272 -179.1(6) . . . . ?
C267 C268 C269 C270 -2.7(10) . . . . ?
C268 C267 C273 C263 -179.3(6) . . . . ?
C268 C267 C273 C272 2.8(9) . . . . ?
C268 C269 C270 C271 179.8(6) . . . . ?
C268 C269 C270 C272 2.9(8) . . . . ?
C269 C270 C271 O277 1.5(10) . . . . ?
C269 C270 C271 N258 179.5(5) . . . . ?
C269 C270 C272 C260 177.4(5) . . . . ?
C269 C270 C272 C273 -0.3(8) . . . . ?
C270 C272 C273 C263 179.6(5) . . . . ?
C270 C272 C273 C267 -2.5(9) . . . . ?
C271 N258 C259 O274 179.1(5) . . . . ?
C271 N258 C259 C260 -2.8(8) . . . . ?
C271 N258 C278 C279 -92.5(7) . . . . ?
C271 C270 C272 C260 0.6(8) . . . . ?
C271 C270 C272 C273 -177.1(6) . . . . ?
C272 C260 C261 C262 -1.0(9) . . . . ?
C272 C270 C271 O277 178.2(5) . . . . ?
C272 C270 C271 N258 -3.7(9) . . . . ?
C273 C263 C264 O275 -178.9(6) . . . . ?
C273 C263 C264 N265 1.7(9) . . . . ?
C273 C267 C268 C269 -0.2(9) . . . . ?
C278 N258 C259 O274 2.5(8) . . . . ?
C278 N258 C259 C260 -179.3(5) . . . . ?
C278 N258 C271 O277 -0.4(8) . . . . ?
C278 N258 C271 C270 -178.6(5) . . . . ?
C278 C279 C280 C281 177.9(8) . . . . ?
C282 N265 C264 O275 -3.5(9) . . . . ?
C282 N265 C264 C263 176.0(6) . . . . ?
C282 N265 C266 O276 3.1(10) . . . . ?
C282 N265 C266 C267 -177.6(6) . . . . ?
C282 C283 C284 C285 -176.8(7) . . . . ?
C291 C292 C293 C294 -172.8(9) . . . . ?
C292 C293 C294 C295 167.4(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.542 -0.250 -0.292 5210.6 1358.4 ?
2 0.347 0.250 0.097 5210.6 1358.4 ?
