Synthesis, structure, docking and cytotoxic studies of ferrocene-hormone conjugates for hormone-dependent breast cancer application.
Carmona-Negrón, José A; Santana, Alberto; Rheingold, Arnold L.; Meléndez, Enrique; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5952–5964; doi:10.1039/c8dt01856a

data_7048224
_publ_section_title
;
 Synthesis, structure, docking and cytotoxic studies of ferrocene-hormone
 conjugates for hormone-dependent breast cancer application.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5952
_journal_page_last               5964
_journal_paper_doi               10.1039/c8dt01856a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C29 H34 Fe O2, 0.33(C2 H6 O)'
_chemical_formula_sum            'C29.67 H33.33 Fe O2.33'
_chemical_formula_weight         483.08
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                88.487(3)
_cell_angle_beta                 82.088(4)
_cell_angle_gamma                65.822(3)
_cell_formula_units_Z            6
_cell_length_a                   12.2970(17)
_cell_length_b                   12.7497(19)
_cell_length_c                   25.590(3)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.26
_cell_volume                     3623.3(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53053
_diffrn_reflns_point_group_measured_fraction_full 0.804
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         1.903
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.8013
_exptl_absorpt_correction_T_min  0.7602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0533 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.9487. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 5774 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1787
_refine_ls_number_reflns         23137
_refine_ls_number_restraints     2217
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+8.7921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1937
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_full    0.609
_reflns_Friedel_fraction_max     0.570
_reflns_number_gt                18260
_reflns_number_total             23137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01856a2.cif
_cod_data_source_block           carmona01_0m_a
_cod_depositor_comments
'Adding full bibliography for 7048224--7048229.cif.'
_cod_database_code               7048224
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.809
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1E(0.042) H2E(0.054) H1EA(0.167) H2EA(0.123) H3E(0.188)
 H4E(0.233) H5E(0.213) H6E(0.125) H7E(0.158) H8E(0.121) H9E(0.09) H11A(0.129)
 H11B(0.129) H12E(0.057) H13E(0.028) H15E(0.026) H16A(0.058) H16B(0.058)
 H17A(0.049) H17B(0.049) H18A(0.058) H18B(0.058) H19E(0.032) H21E(0.048)
 H22E(0.052) H24E(0.032) H26A(0.06) H26B(0.06) H27A(0.056) H27B(0.056)
 H28E(0.027) H29A(0.073) H29B(0.073) H29C(0.073) H1C(0.048) H2C(0.051)
 H1CA(0.14) H2CA(0.144) H3C(0.141) H4C(0.127) H5C(0.137) H6C(0.077) H7C(0.112)
 H8C(0.1) H9C(0.068) H11C(0.06) H11D(0.06) H12C(0.043) H13C(0.033) H15C(0.024)
 H16C(0.038) H16D(0.038) H17C(0.038) H17D(0.038) H18C(0.032) H18D(0.032)
 H19C(0.025) H21C(0.032) H22C(0.031) H24C(0.028) H26C(0.034) H26D(0.034)
 H27C(0.04) H27D(0.04) H28C(0.023) H29D(0.042) H29E(0.042) H29F(0.042)
 H1F(0.065) H2F(0.06) H1FA(0.065) H2FA(0.074) H3F(0.087) H4F(0.056) H5F(0.058)
 H6F(0.101) H7F(0.092) H8F(0.101) H9F(0.087) H11E(0.062) H11F(0.062)
 H12F(0.049) H13F(0.044) H15F(0.033) H16E(0.046) H16F(0.046) H17E(0.071)
 H17F(0.071) H18E(0.079) H18F(0.079) H19F(0.041) H21F(0.053) H22F(0.049)
 H24F(0.027) H26E(0.031) H26F(0.031) H27E(0.035) H27F(0.035) H28F(0.031)
 H29G(0.073) H29H(0.073) H29I(0.073) H1B(0.037) H2B(0.051) H1BA(0.052)
 H2BA(0.04) H3B(0.053) H4B(0.063) H5B(0.068) H6B(0.036) H7B(0.041) H8B(0.048)
 H9B(0.038) H11G(0.038) H11H(0.038) H12B(0.027) H14B(0.023) H15A(0.033)
 H15B(0.033) H16G(0.035) H17G(0.028) H17H(0.028) H18G(0.027) H18H(0.027)
 H19B(0.022) H21B(0.027) H22B(0.033) H24B(0.03) H26G(0.032) H26H(0.032)
 H27G(0.025) H27H(0.025) H28B(0.021) H29J(0.036) H29K(0.036) H29L(0.036)
 H1A(0.043) H2A(0.033) H1AA(0.07) H2AA(0.074) H3A(0.06) H4A(0.067) H5A(0.071)
 H6A(0.058) H7A(0.049) H8A(0.047) H9A(0.051) H11I(0.048) H11J(0.048)
 H12A(0.053) H13A(0.028) H15D(0.021) H16H(0.035) H16I(0.035) H17I(0.024)
 H17J(0.024) H18I(0.028) H18J(0.028) H19A(0.016) H21A(0.022) H22A(0.025)
 H24A(0.018) H26I(0.025) H26J(0.025) H27I(0.024) H27J(0.024) H28A(0.019)
 H29M(0.046) H29N(0.046) H29O(0.046) H1D(0.039) H2D(0.038) H1DA(0.051)
 H2DA(0.052) H3D(0.051) H4D(0.054) H5D(0.052) H6D(0.047) H7D(0.053) H8D(0.051)
 H9D(0.041) H11K(0.034) H11L(0.034) H12D(0.028) H13D(0.023) H15G(0.03)
 H15H(0.03) H16J(0.029) H16K(0.029) H17K(0.02) H19D(0.028) H20D(0.034)
 H22D(0.025) H24D(0.026) H24G(0.026) H25A(0.026) H25B(0.026) H26K(0.02)
 H27K(0.019) H28D(0.025) H28G(0.025) H29P(0.034) H29Q(0.034) H29R(0.034)
 H4(0.065) H34A(0.116) H34B(0.116) H34C(0.116) H35A(0.067) H35B(0.067)
 H3(0.058) H32A(0.08) H32B(0.08) H32C(0.08) H33A(0.046) H33B(0.046)
 Fixed X: H1E(0.502801) H2E(1.436711) H1EA(0.081375) H2EA(0.149142)
 H3E(0.14516) H4E(0.074933) H5E(0.035511) H6E(0.39661) H7E(0.319422)
 H8E(0.296062) H9E(0.358775) H11A(0.414991) H11B(0.383721) H12E(0.566431)
 H13E(0.662632) H15E(0.791414) H16A(0.660828) H16B(0.611464) H17A(0.843202)
 H17B(0.788356) H18A(0.898297) H18B(0.991234) H19E(0.989619) H21E(1.152694)
 H22E(1.329917) H24E(1.212011) H26A(1.039482) H26B(0.957224) H27A(0.83836)
 H27B(0.943538) H28E(0.831647) H29A(0.585438) H29B(0.712289) H29C(0.623455)
 H1C(0.53322) H2C(-0.430833) H1CA(0.68405) H2CA(0.877245) H3C(0.846847)
 H4C(0.629649) H5C(0.521126) H6C(0.830062) H7C(0.889969) H8C(0.705552)
 H9C(0.521339) H11C(0.520535) H11D(0.625736) H12C(0.542901) H13C(0.467257)
 H15C(0.30875) H16C(0.389484) H16D(0.351603) H17C(0.275183) H17D(0.255696)
 H18C(0.072958) H18D(0.067568) H19C(0.113542) H21C(-0.108849) H22C(-0.310063)
 H24C(-0.240013) H26C(-0.031073) H26D(-0.019373) H27C(0.176829) H27D(0.139399)
 H28C(0.124508) H29D(0.322649) H29E(0.188589) H29F(0.287032) H1F(0.677968) H2F(-
 0.290615) H1FA(0.984886) H2FA(1.138513) H3F(1.160695) H4F(1.019582)
 H5F(0.916548) H6F(0.713877) H7F(0.857345) H8F(0.976806) H9F(0.905939)
 H11E(0.678303) H11F(0.783613) H12F(0.677056) H13F(0.611566) H15F(0.455388)
 H16E(0.53055) H16F(0.493638) H17E(0.40149) H17F(0.42229) H18E(0.217825)
 H18F(0.222177) H19F(0.265714) H21F(0.041546) H22F(-0.154867) H24F(-0.097936)
 H26E(0.117688) H26F(0.117715) H27E(0.293438) H27F(0.316064) H28F(0.263063)
 H29G(0.467244) H29H(0.332617) H29I(0.429929) H1B(0.389539) H2B(1.34219) H1BA(-
 0.038235) H2BA(0.032788) H3B(0.022408) H4B(-0.053573) H5B(-0.098681)
 H6B(0.294341) H7B(0.225048) H8B(0.188816) H9B(0.243821) H11G(0.301703)
 H11H(0.287193) H12B(0.569215) H14B(0.689088) H15A(0.550331) H15B(0.488061)
 H16G(0.479508) H17G(0.737188) H17H(0.673567) H18G(0.770677) H18H(0.871698)
 H19B(0.868117) H21B(1.04094) H22B(1.225845) H24B(1.094226) H26G(0.904077)
 H26H(0.826229) H27G(0.712265) H27H(0.821711) H28B(0.701578) H29J(0.453076)
 H29K(0.575734) H29L(0.503022) H1A(0.372604) H2A(-0.531451) H1AA(0.549266)
 H2AA(0.646344) H3A(0.852825) H4A(0.886146) H5A(0.703515) H6A(0.712674)
 H7A(0.778619) H8A(0.613785) H9A(0.439992) H11I(0.433728) H11J(0.528183)
 H12A(0.420446) H13A(0.334247) H15D(0.188418) H16H(0.281307) H16I(0.248403)
 H17I(0.14494) H17J(0.123343) H18I(-0.05283) H18J(-0.06426) H19A(0.000457)
 H21A(-0.226334) H22A(-0.421683) H24A(-0.347539) H26I(-0.137554) H26J(-
 0.133709) H27I(0.065364) H27J(0.032272) H28A(0.008885) H29M(0.219824)
 H29N(0.083192) H29O(0.185259) H1D(0.615902) H2D(1.503703) H1DA(0.148147)
 H2DA(0.104571) H3D(0.259344) H4D(0.41338) H5D(0.340494) H6D(0.574852)
 H7D(0.419377) H8D(0.263111) H9D(0.324537) H11K(0.50032) H11L(0.553418)
 H12D(0.660335) H13D(0.777478) H15G(0.97588) H15H(0.939803) H16J(1.053752)
 H16K(1.139299) H17K(1.11323) H19D(1.301401) H20D(1.472544) H22D(1.317401)
 H24D(1.136111) H24G(1.067077) H25A(0.935434) H25B(1.039018) H26K(0.956555)
 H27K(0.906679) H28D(0.762172) H28G(0.733259) H29P(0.73208) H29Q(0.86608)
 H29R(0.777508) H4(0.501101) H34A(0.518612) H34B(0.404602) H34C(0.531372)
 H35A(0.61283) H35B(0.506693) H3(0.592552) H32A(0.56526) H32B(0.65489)
 H32C(0.540066) H33A(0.513739) H33B(0.410154)
 Fixed Y: H1E(0.501664) H2E(0.408165) H1EA(0.939475) H2EA(0.796016)
 H3E(0.905469) H4E(1.116574) H5E(1.137591) H6E(0.830704) H7E(1.051868)
 H8E(1.139632) H9E(0.972847) H11A(0.754516) H11B(0.692328) H12E(0.695163)
 H13E(0.516461) H15E(0.591186) H16A(0.778254) H16B(0.750264) H17A(0.384626)
 H17B(0.339758) H18A(0.398674) H18B(0.316398) H19E(0.477219) H21E(0.30991)
 H22E(0.300155) H24E(0.642697) H26A(0.745794) H26B(0.737953) H27A(0.771687)
 H27B(0.675986) H28E(0.621701) H29A(0.608265) H29B(0.526629) H29C(0.472468)
 H1C(0.543927) H2C(0.589239) H1CA(-0.077015) H2CA(-0.061022) H3C(0.143149)
 H4C(0.260299) H5C(0.126785) H6C(0.129096) H7C(-0.085583) H8C(-0.122631)
 H9C(0.070568) H11C(0.290602) H11D(0.31518) H12C(0.284352) H13C(0.467081)
 H15C(0.401884) H16C(0.22774) H16D(0.288469) H17C(0.60541) H17D(0.678097)
 H18C(0.664277) H18D(0.710878) H19C(0.529869) H21C(0.741392) H22C(0.780724)
 H24C(0.447559) H26C(0.305742) H26D(0.34567) H27C(0.259676) H27D(0.331606)
 H28C(0.439318) H29D(0.454262) H29E(0.538034) H29F(0.589045) H1F(0.930048)
 H2F(1.063942) H1FA(0.438088) H2FA(0.32718) H3F(0.476013) H4F(0.675133)
 H5F(0.644762) H6F(0.530166) H7F(0.339336) H8F(0.365399) H9F(0.575249)
 H11E(0.758968) H11F(0.765082) H12F(0.746328) H13F(0.924446) H15F(0.852678)
 H16E(0.687048) H16F(0.757592) H17E(1.136788) H17F(1.052102) H18E(1.163603)
 H18F(1.123709) H19F(0.974328) H21F(1.188847) H22F(1.230833) H24F(0.907882)
 H26E(0.805461) H26F(0.760932) H27E(0.775263) H27F(0.718463) H28F(0.905622)
 H29G(0.927623) H29H(1.007843) H29I(1.061418) H1B(0.027914) H2B(-0.076797)
 H1BA(0.473926) H2BA(0.318952) H3B(0.410123) H4B(0.622124) H5B(0.667591)
 H6B(0.359592) H7B(0.573482) H8B(0.652446) H9B(0.475849) H11G(0.248511)
 H11H(0.211423) H12B(0.02302) H14B(0.109684) H15A(0.298228) H15B(0.271474)
 H16G(0.201609) H17G(-0.100303) H17H(-0.138446) H18G(-0.068946) H18H(-0.157166)
 H19B(0.000119) H21B(-0.167506) H22B(-0.180902) H24B(0.166572) H26G(0.280856)
 H26H(0.248116) H27G(0.302785) H27H(0.215288) H28B(0.143988) H29J(0.130792)
 H29K(0.065009) H29L(-0.005106) H1A(1.092439) H2A(1.068687) H1AA(0.599937)
 H2AA(0.734246) H3A(0.61151) H4A(0.403044) H5A(0.395392) H6A(0.647698)
 H7A(0.435516) H8A(0.389688) H9A(0.577091) H11I(0.805324) H11J(0.826138)
 H12A(0.8105) H13A(0.991479) H15D(0.921748) H16H(0.742833) H16I(0.794319)
 H17I(1.129705) H17J(1.194375) H18I(1.164817) H18J(1.223368) H19A(1.042549)
 H21A(1.241209) H22A(1.271703) H24A(0.940098) H26I(0.805311) H26J(0.850437)
 H27I(0.766107) H27J(0.83494) H28A(0.945877) H29M(0.948522) H29N(1.037106)
 H29O(1.083954) H1D(-0.008704) H2D(0.020847) H1DA(0.411991) H2DA(0.62097)
 H3D(0.663599) H4D(0.477289) H5D(0.320906) H6D(0.422845) H7D(0.609344)
 H8D(0.55438) H9D(0.343613) H11K(0.165295) H11L(0.199662) H12D(0.200936)
 H13D(0.021283) H15G(-0.107357) H15H(-0.178878) H16J(-0.137142) H16K(-0.188735)
 H17K(-0.005465) H19D(-0.193205) H20D(-0.202025) H22D(0.142349) H24D(0.253561)
 H24G(0.216492) H25A(0.270996) H25B(0.20257) H26K(0.090704) H27K(0.10144)
 H28D(0.273905) H28G(0.221303) H29P(0.054989) H29Q(-0.030572) H29R(-0.08035)
 H4(0.753133) H34A(0.57898) H34B(0.637777) H34C(0.552388) H35A(0.680159)
 H35B(0.75727) H3(0.245352) H32A(0.449594) H32B(0.337494) H32C(0.430136)
 H33A(0.261298) H33B(0.379386)
 Fixed Z: H1E(0.569851) H2E(0.647552) H1EA(0.586144) H2EA(0.508909)
 H3E(0.424448) H4E(0.449484) H5E(0.549418) H6E(0.426178) H7E(0.418791)
 H8E(0.511973) H9E(0.577082) H11A(0.584513) H11B(0.537865) H12E(0.487303)
 H13E(0.493792) H15E(0.511243) H16A(0.528747) H16B(0.586795) H17A(0.518758)
 H17B(0.570523) H18A(0.624095) H18B(0.57698) H19E(0.529169) H21E(0.600281)
 H22E(0.627331) H24E(0.61925) H26A(0.57125) H26B(0.624077) H27A(0.558331)
 H27B(0.519512) H28E(0.615422) H29A(0.629823) H29B(0.647512) H29C(0.632647)
 H1C(0.413082) H2C(0.393518) H1CA(0.589969) H2CA(0.57537) H3C(0.555912)
 H4C(0.561849) H5C(0.587068) H6C(0.426942) H7C(0.441207) H8C(0.45492)
 H9C(0.4648) H11C(0.48654) H11D(0.452021) H12C(0.375112) H13C(0.366141)
 H15C(0.356177) H16C(0.396347) H16D(0.454464) H17C(0.351658) H17D(0.404875)
 H18C(0.433592) H18D(0.374886) H19C(0.340223) H21C(0.367676) H22C(0.368665)
 H24C(0.397507) H26C(0.382848) H26D(0.439831) H27C(0.3957) H27D(0.343803)
 H28C(0.443112) H29D(0.495821) H29E(0.486805) H29F(0.489314) H1F(0.779322)
 H2F(0.724037) H1FA(0.896932) H2FA(0.82059) H3F(0.755501) H4F(0.794015)
 H5F(0.878351) H6F(0.834077) H7F(0.79626) H8F(0.712444) H9F(0.696334)
 H11E(0.809384) H11F(0.766996) H12F(0.699899) H13F(0.688344) H15F(0.682652)
 H16E(0.728445) H16F(0.784271) H17E(0.717724) H17F(0.668617) H18E(0.690213)
 H18F(0.750001) H19F(0.660449) H21F(0.678543) H22F(0.679096) H24F(0.722149)
 H26E(0.762908) H26F(0.705087) H27E(0.67304) H27F(0.729352) H28F(0.767669)
 H29G(0.818286) H29H(0.80859) H29I(0.807795) H1B(0.24889) H2B(0.308652)
 H1BA(0.27406) H2BA(0.202252) H3B(0.115375) H4B(0.129655) H5B(0.225864)
 H6B(0.115401) H7B(0.114118) H8B(0.207155) H9B(0.267784) H11G(0.253039)
 H11H(0.195885) H12B(0.176454) H14B(0.199968) H15A(0.212019) H15B(0.267494)
 H16G(0.163491) H17G(0.211398) H17H(0.262678) H18G(0.318801) H18H(0.275694)
 H19B(0.22342) H21B(0.285045) H22B(0.304406) H24B(0.311463) H26G(0.282218)
 H26H(0.329945) H27G(0.260285) H27H(0.219899) H28B(0.30856) H29J(0.309947)
 H29K(0.334283) H29L(0.317594) H1A(0.103107) H2A(0.057475) H1AA(-0.023421)
 H2AA(-0.000707) H3A(0.023896) H4A(0.017536) H5A(-0.01631) H6A(0.143563)
 H7A(0.141846) H8A(0.11413) H9A(0.101209) H11I(0.165085) H11J(0.121744)
 H12A(0.058119) H13A(0.054002) H15D(0.046685) H16H(0.080177) H16I(0.139941)
 H17I(0.048856) H17J(0.104611) H18I(0.131154) H18J(0.074835) H19A(0.032669)
 H21A(0.053699) H22A(0.040584) H24A(0.07703) H26I(0.071276) H26J(0.128443)
 H27I(0.088071) H27J(0.03503) H28A(0.134748) H29M(0.182847) H29N(0.181346)
 H29O(0.182754) H1D(0.841321) H2D(0.982899) H1DA(0.971828) H2DA(0.958207)
 H3D(0.996611) H4D(1.0261) H5D(1.013441) H6D(0.91227) H7D(0.877693)
 H8D(0.842827) H9D(0.852474) H11K(0.887689) H11L(0.935085) H12D(0.827921)
 H13D(0.816373) H15G(0.82739) H15H(0.873748) H16J(0.930047) H16K(0.875591)
 H17K(0.848137) H19D(0.901154) H20D(0.932764) H22D(0.95939) H24D(0.918731)
 H24G(0.968368) H25A(0.907324) H25B(0.860055) H26K(0.945275) H27K(0.838536)
 H28D(0.870817) H28G(0.92632) H29P(0.957339) H29Q(0.965593) H29R(0.946376)
 H4(0.336592) H34A(0.223912) H34B(0.268252) H34C(0.284774) H35A(0.265808)
 H35B(0.233488) H3(0.676498) H32A(0.722436) H32B(0.748424) H32C(0.784173)
 H33A(0.760952) H33B(0.746448)
;
_shelx_res_checksum              23147
_olex2_submission_special_instructions 'No special instructions were received'