Syntheses, Crystal Structures, and Properties of Two 2-Fold Interpenetrating Metal‒Organic Frameworks Based on a Trigonal Rigid Ligand
Yang, Jie; Wang, Xiaoqing; Wang, Rongming; Zhang, Liangliang; Liu, Fuling; Dai, Fangna; Sun, Daofeng; Crystal Growth & Design 14 (2014) 6521–; doi:10.1021/cg501425x

data_4512335
_publ_section_title
;
 Syntheses, Crystal Structures, and Properties of Two 2-Fold
 Interpenetrating Metal--Organic Frameworks Based on a Trigonal Rigid
 Ligand
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6521
_journal_paper_doi               10.1021/cg501425x
_journal_volume                  14
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C81 H64 Cd3 N3 O15, C78 H58 Cd3 N2 O15'
_chemical_formula_sum            'C159 H122 Cd6 N5 O30'
_chemical_formula_weight         3257.02
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.439(10)
_cell_length_b                   13.969(4)
_cell_length_c                   33.470(8)
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.71
_cell_measurement_theta_min      2.34
_cell_volume                     19842(9)
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.1758
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            92436
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6556
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         4.321
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1822
_refine_ls_number_reflns         33438
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2035
_reflns_number_gt                17899
_reflns_number_total             33438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501425x_si_003.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 4512334--4512335.cif.'
_cod_database_code               4512335
_olex2_refinement_description
;
1. Others
 Fixed U11: Cd3(0.035) Cd5(0.033) Cd2(0.036) Cd6(0.036) Cd4(0.039) Cd1(0.04)
 O8(0.036) O12(0.059) O29(0.051) O21(0.055) O10(0.049) O9(0.043) O23(0.056)
 O11(0.059) C48(0.038) O20(0.046) O13(0.054) C82(0.055) C3(0.035) C95(0.028)
 C71(0.037) O7(0.058) O6(0.046) C151(0.04) C108(0.043) C92(0.032) C93(0.032)
 C49(0.028) C67(0.026) C104(0.042) C2(0.038) C127(0.031) C47(0.028) C52(0.039)
 C150(0.033) C131(0.034) C62(0.038) C7(0.037) C40(0.04) C5(0.035) C6(0.033)
 C116(0.057) C132(0.036) C36(0.038) C98(0.041) C45(0.031) C129(0.028)
 C133(0.043) C27(0.044) C102(0.047) C57(0.046) C90(0.037) C94(0.04) C44(0.042)
 C51(0.05) C115(0.067) C15(0.041) C68(0.043) C136(0.028) C63(0.035) C89(0.032)
 C138(0.043) C128(0.037) C107(0.039) C152(0.037) C103(0.038) C4(0.034)
 C126(0.04) C134(0.042) C135(0.047) C91(0.042) C64(0.041) C65(0.051)
 C124(0.039) C54(0.046) C130(0.038) C17(0.034) C147(0.029) C100(0.04)
 C46(0.047) C96(0.039) C24(0.049) C117(0.04) C114(0.043) C58(0.043) C97(0.039)
 C109(0.045) C42(0.048) C30(0.083) C22(0.04) C53(0.041) C119(0.048) C149(0.043)
 C20(0.036) C137(0.043) C12(0.077) C148(0.037) C25(0.059) C10(0.059)
 C145(0.039) C13(0.054) C121(0.049) C118(0.044) C59(0.054) C122(0.036)
 C111(0.04) C16(0.056) C105(0.05) C11(0.096) C69(0.041) C84(0.05) C50(0.024)
 C125(0.036) C66(0.052) C41(0.056) C8(0.037) C29(0.049) C56(0.068) C38(0.056)
 C99(0.039) C1(0.054) C113(0.038) C19(0.038) C85(0.048) C61(0.052) C14(0.043)
 C26(0.04) C101(0.031) C146(0.039) C21(0.053) C31(0.061) C83(0.038) C28(0.06)
 C23(0.034) C86(0.043) C39(0.067) C43(0.049) C55(0.059) C9(0.056) C123(0.048)
 C106(0.052) C18(0.046) C37(0.035) C120(0.064) C139(0.06) C87(0.072) C88(0.062)
 C143(0.065) O19(0.045) O22(0.049) O18(0.051) O28(0.065) C141(0.046) C112(0.06)
 C32(0.062) C142(0.069) C140(0.061) O26(0.068) C72(0.042) C60(0.049)
 C110(0.042) C144(0.069) C70(0.06) C33(0.072) O24(0.043) O16(0.046) O17(0.067)
 O27(0.073) C153(0.03) O3(0.048) O1(0.053) O4(0.055) O25(0.041) O5(0.053)
 O2(0.078) O1W(0.077) O15(0.103) C35(0.089) C34(0.063) N4(0.059) N1(0.06)
 N3(0.062) C77(0.042) C156(0.05) C154(0.072) C76(0.085) C78(0.083) C79(0.074)
 C81(0.139) C80(0.15) N5(0.062) C159(0.032) N2(0.095) C160(0.086) C158(0.082)
 C74(0.111) C73(0.116) C75(0.204) O14(0.098) C155(0.065)
 Fixed U12: Cd3(0) Cd5(0) Cd2(0) Cd6(0) Cd4(0) Cd1(0) O8(0) O12(0) O29(0)
 O21(0) O10(0) O9(0) O23(0) O11(0) C48(0) O20(0) O13(0) C82(0) C3(0) C95(0)
 C71(0) O7(0) O6(0) C151(0) C108(0) C92(0) C93(0) C49(0) C67(0) C104(0) C2(0)
 C127(0) C47(0) C52(0) C150(0) C131(0) C62(0) C7(0) C40(0) C5(0) C6(0) C116(0)
 C132(0) C36(0) C98(0) C45(0) C129(0) C133(0) C27(0) C102(0) C57(0) C90(0)
 C94(0) C44(0) C51(0) C115(0) C15(0) C68(0) C136(0) C63(0) C89(0) C138(0)
 C128(0) C107(0) C152(0) C103(0) C4(0) C126(0) C134(0) C135(0) C91(0) C64(0)
 C65(0) C124(0) C54(0) C130(0) C17(0) C147(0) C100(0) C46(0) C96(0) C24(0)
 C117(0) C114(0) C58(0) C97(0) C109(0) C42(0) C30(0) C22(0) C53(0) C119(0)
 C149(0) C20(0) C137(0) C12(0) C148(0) C25(0) C10(0) C145(0) C13(0) C121(0)
 C118(0) C59(0) C122(0) C111(0) C16(0) C105(0) C11(0) C69(0) C84(0) C50(0)
 C125(0) C66(0) C41(0) C8(0) C29(0) C56(0) C38(0) C99(0) C1(0) C113(0) C19(0)
 C85(0) C61(0) C14(0) C26(0) C101(0) C146(0) C21(0) C31(0) C83(0) C28(0) C23(0)
 C86(0) C39(0) C43(0) C55(0) C9(0) C123(0) C106(0) C18(0) C37(0) C120(0)
 C139(0) C87(0) C88(0) C143(0) O19(0) O22(0) O18(0) O28(0) C141(0) C112(0)
 C32(0) C142(0) C140(0) O26(0) C72(0) C60(0) C110(0) C144(0) C70(0) C33(0)
 O24(0) O16(0) O17(0) O27(0) C153(0) O3(0) O1(0) O4(0) O25(0) O5(0) O2(0)
 O1W(0) O15(0) C35(0) C34(0) N4(0) N1(0) N3(0) C77(0) C156(0) C154(0) C76(0)
 C78(0) C79(0) C81(0) C80(0) N5(0) C159(0) N2(0) C160(0) C158(0) C74(0) C73(0)
 C75(0) O14(0) C155(0)
 Fixed U13: Cd3(0) Cd5(0) Cd2(0) Cd6(0) Cd4(0) Cd1(0) O8(0) O12(0) O29(0)
 O21(0) O10(0) O9(0) O23(0) O11(0) C48(0) O20(0) O13(0) C82(0) C3(0) C95(0)
 C71(0) O7(0) O6(0) C151(0) C108(0) C92(0) C93(0) C49(0) C67(0) C104(0) C2(0)
 C127(0) C47(0) C52(0) C150(0) C131(0) C62(0) C7(0) C40(0) C5(0) C6(0) C116(0)
 C132(0) C36(0) C98(0) C45(0) C129(0) C133(0) C27(0) C102(0) C57(0) C90(0)
 C94(0) C44(0) C51(0) C115(0) C15(0) C68(0) C136(0) C63(0) C89(0) C138(0)
 C128(0) C107(0) C152(0) C103(0) C4(0) C126(0) C134(0) C135(0) C91(0) C64(0)
 C65(0) C124(0) C54(0) C130(0) C17(0) C147(0) C100(0) C46(0) C96(0) C24(0)
 C117(0) C114(0) C58(0) C97(0) C109(0) C42(0) C30(0) C22(0) C53(0) C119(0)
 C149(0) C20(0) C137(0) C12(0) C148(0) C25(0) C10(0) C145(0) C13(0) C121(0)
 C118(0) C59(0) C122(0) C111(0) C16(0) C105(0) C11(0) C69(0) C84(0) C50(0)
 C125(0) C66(0) C41(0) C8(0) C29(0) C56(0) C38(0) C99(0) C1(0) C113(0) C19(0)
 C85(0) C61(0) C14(0) C26(0) C101(0) C146(0) C21(0) C31(0) C83(0) C28(0) C23(0)
 C86(0) C39(0) C43(0) C55(0) C9(0) C123(0) C106(0) C18(0) C37(0) C120(0)
 C139(0) C87(0) C88(0) C143(0) O19(0) O22(0) O18(0) O28(0) C141(0) C112(0)
 C32(0) C142(0) C140(0) O26(0) C72(0) C60(0) C110(0) C144(0) C70(0) C33(0)
 O24(0) O16(0) O17(0) O27(0) C153(0) O3(0) O1(0) O4(0) O25(0) O5(0) O2(0)
 O1W(0) O15(0) C35(0) C34(0) N4(0) N1(0) N3(0) C77(0) C156(0) C154(0) C76(0)
 C78(0) C79(0) C81(0) C80(0) N5(0) C159(0) N2(0) C160(0) C158(0) C74(0) C73(0)
 C75(0) O14(0) C155(0)
 Fixed U22: Cd3(0.035) Cd5(0.033) Cd2(0.036) Cd6(0.036) Cd4(0.039) Cd1(0.04)
 O8(0.036) O12(0.059) O29(0.051) O21(0.055) O10(0.049) O9(0.043) O23(0.056)
 O11(0.059) C48(0.038) O20(0.046) O13(0.054) C82(0.055) C3(0.035) C95(0.028)
 C71(0.037) O7(0.058) O6(0.046) C151(0.04) C108(0.043) C92(0.032) C93(0.032)
 C49(0.028) C67(0.026) C104(0.042) C2(0.038) C127(0.031) C47(0.028) C52(0.039)
 C150(0.033) C131(0.034) C62(0.038) C7(0.037) C40(0.04) C5(0.035) C6(0.033)
 C116(0.057) C132(0.036) C36(0.038) C98(0.041) C45(0.031) C129(0.028)
 C133(0.043) C27(0.044) C102(0.047) C57(0.046) C90(0.037) C94(0.04) C44(0.042)
 C51(0.05) C115(0.067) C15(0.041) C68(0.043) C136(0.028) C63(0.035) C89(0.032)
 C138(0.043) C128(0.037) C107(0.039) C152(0.037) C103(0.038) C4(0.034)
 C126(0.04) C134(0.042) C135(0.047) C91(0.042) C64(0.041) C65(0.051)
 C124(0.039) C54(0.046) C130(0.038) C17(0.034) C147(0.029) C100(0.04)
 C46(0.047) C96(0.039) C24(0.049) C117(0.04) C114(0.043) C58(0.043) C97(0.039)
 C109(0.045) C42(0.048) C30(0.083) C22(0.04) C53(0.041) C119(0.048) C149(0.043)
 C20(0.036) C137(0.043) C12(0.077) C148(0.037) C25(0.059) C10(0.059)
 C145(0.039) C13(0.054) C121(0.049) C118(0.044) C59(0.054) C122(0.036)
 C111(0.04) C16(0.056) C105(0.05) C11(0.096) C69(0.041) C84(0.05) C50(0.024)
 C125(0.036) C66(0.052) C41(0.056) C8(0.037) C29(0.049) C56(0.068) C38(0.056)
 C99(0.039) C1(0.054) C113(0.038) C19(0.038) C85(0.048) C61(0.052) C14(0.043)
 C26(0.04) C101(0.031) C146(0.039) C21(0.053) C31(0.061) C83(0.038) C28(0.06)
 C23(0.034) C86(0.043) C39(0.067) C43(0.049) C55(0.059) C9(0.056) C123(0.048)
 C106(0.052) C18(0.046) C37(0.035) C120(0.064) C139(0.06) C87(0.072) C88(0.062)
 C143(0.065) O19(0.045) O22(0.049) O18(0.051) O28(0.065) C141(0.046) C112(0.06)
 C32(0.062) C142(0.069) C140(0.061) O26(0.068) C72(0.042) C60(0.049)
 C110(0.042) C144(0.069) C70(0.06) C33(0.072) O24(0.043) O16(0.046) O17(0.067)
 O27(0.073) C153(0.03) O3(0.048) O1(0.053) O4(0.055) O25(0.041) O5(0.053)
 O2(0.078) O1W(0.077) O15(0.103) C35(0.089) C34(0.063) N4(0.059) N1(0.06)
 N3(0.062) C77(0.042) C156(0.05) C154(0.072) C76(0.085) C78(0.083) C79(0.074)
 C81(0.139) C80(0.15) N5(0.062) C159(0.032) N2(0.095) C160(0.086) C158(0.082)
 C74(0.111) C73(0.116) C75(0.204) O14(0.098) C155(0.065)
 Fixed U23: Cd3(0) Cd5(0) Cd2(0) Cd6(0) Cd4(0) Cd1(0) O8(0) O12(0) O29(0)
 O21(0) O10(0) O9(0) O23(0) O11(0) C48(0) O20(0) O13(0) C82(0) C3(0) C95(0)
 C71(0) O7(0) O6(0) C151(0) C108(0) C92(0) C93(0) C49(0) C67(0) C104(0) C2(0)
 C127(0) C47(0) C52(0) C150(0) C131(0) C62(0) C7(0) C40(0) C5(0) C6(0) C116(0)
 C132(0) C36(0) C98(0) C45(0) C129(0) C133(0) C27(0) C102(0) C57(0) C90(0)
 C94(0) C44(0) C51(0) C115(0) C15(0) C68(0) C136(0) C63(0) C89(0) C138(0)
 C128(0) C107(0) C152(0) C103(0) C4(0) C126(0) C134(0) C135(0) C91(0) C64(0)
 C65(0) C124(0) C54(0) C130(0) C17(0) C147(0) C100(0) C46(0) C96(0) C24(0)
 C117(0) C114(0) C58(0) C97(0) C109(0) C42(0) C30(0) C22(0) C53(0) C119(0)
 C149(0) C20(0) C137(0) C12(0) C148(0) C25(0) C10(0) C145(0) C13(0) C121(0)
 C118(0) C59(0) C122(0) C111(0) C16(0) C105(0) C11(0) C69(0) C84(0) C50(0)
 C125(0) C66(0) C41(0) C8(0) C29(0) C56(0) C38(0) C99(0) C1(0) C113(0) C19(0)
 C85(0) C61(0) C14(0) C26(0) C101(0) C146(0) C21(0) C31(0) C83(0) C28(0) C23(0)
 C86(0) C39(0) C43(0) C55(0) C9(0) C123(0) C106(0) C18(0) C37(0) C120(0)
 C139(0) C87(0) C88(0) C143(0) O19(0) O22(0) O18(0) O28(0) C141(0) C112(0)
 C32(0) C142(0) C140(0) O26(0) C72(0) C60(0) C110(0) C144(0) C70(0) C33(0)
 O24(0) O16(0) O17(0) O27(0) C153(0) O3(0) O1(0) O4(0) O25(0) O5(0) O2(0)
 O1W(0) O15(0) C35(0) C34(0) N4(0) N1(0) N3(0) C77(0) C156(0) C154(0) C76(0)
 C78(0) C79(0) C81(0) C80(0) N5(0) C159(0) N2(0) C160(0) C158(0) C74(0) C73(0)
 C75(0) O14(0) C155(0)
 Fixed U33: Cd3(0.035) Cd5(0.033) Cd2(0.036) Cd6(0.036) Cd4(0.039) Cd1(0.04)
 O8(0.036) O12(0.059) O29(0.051) O21(0.055) O10(0.049) O9(0.043) O23(0.056)
 O11(0.059) C48(0.038) O20(0.046) O13(0.054) C82(0.055) C3(0.035) C95(0.028)
 C71(0.037) O7(0.058) O6(0.046) C151(0.04) C108(0.043) C92(0.032) C93(0.032)
 C49(0.028) C67(0.026) C104(0.042) C2(0.038) C127(0.031) C47(0.028) C52(0.039)
 C150(0.033) C131(0.034) C62(0.038) C7(0.037) C40(0.04) C5(0.035) C6(0.033)
 C116(0.057) C132(0.036) C36(0.038) C98(0.041) C45(0.031) C129(0.028)
 C133(0.043) C27(0.044) C102(0.047) C57(0.046) C90(0.037) C94(0.04) C44(0.042)
 C51(0.05) C115(0.067) C15(0.041) C68(0.043) C136(0.028) C63(0.035) C89(0.032)
 C138(0.043) C128(0.037) C107(0.039) C152(0.037) C103(0.038) C4(0.034)
 C126(0.04) C134(0.042) C135(0.047) C91(0.042) C64(0.041) C65(0.051)
 C124(0.039) C54(0.046) C130(0.038) C17(0.034) C147(0.029) C100(0.04)
 C46(0.047) C96(0.039) C24(0.049) C117(0.04) C114(0.043) C58(0.043) C97(0.039)
 C109(0.045) C42(0.048) C30(0.083) C22(0.04) C53(0.041) C119(0.048) C149(0.043)
 C20(0.036) C137(0.043) C12(0.077) C148(0.037) C25(0.059) C10(0.059)
 C145(0.039) C13(0.054) C121(0.049) C118(0.044) C59(0.054) C122(0.036)
 C111(0.04) C16(0.056) C105(0.05) C11(0.096) C69(0.041) C84(0.05) C50(0.024)
 C125(0.036) C66(0.052) C41(0.056) C8(0.037) C29(0.049) C56(0.068) C38(0.056)
 C99(0.039) C1(0.054) C113(0.038) C19(0.038) C85(0.048) C61(0.052) C14(0.043)
 C26(0.04) C101(0.031) C146(0.039) C21(0.053) C31(0.061) C83(0.038) C28(0.06)
 C23(0.034) C86(0.043) C39(0.067) C43(0.049) C55(0.059) C9(0.056) C123(0.048)
 C106(0.052) C18(0.046) C37(0.035) C120(0.064) C139(0.06) C87(0.072) C88(0.062)
 C143(0.065) O19(0.045) O22(0.049) O18(0.051) O28(0.065) C141(0.046) C112(0.06)
 C32(0.062) C142(0.069) C140(0.061) O26(0.068) C72(0.042) C60(0.049)
 C110(0.042) C144(0.069) C70(0.06) C33(0.072) O24(0.043) O16(0.046) O17(0.067)
 O27(0.073) C153(0.03) O3(0.048) O1(0.053) O4(0.055) O25(0.041) O5(0.053)
 O2(0.078) O1W(0.077) O15(0.103) C35(0.089) C34(0.063) N4(0.059) N1(0.06)
 N3(0.062) C77(0.042) C156(0.05) C154(0.072) C76(0.085) C78(0.083) C79(0.074)
 C81(0.139) C80(0.15) N5(0.062) C159(0.032) N2(0.095) C160(0.086) C158(0.082)
 C74(0.111) C73(0.116) C75(0.204) O14(0.098) C155(0.065)
 Fixed Uiso: Cd3(0.035) Cd5(0.033) Cd2(0.036) Cd6(0.036) Cd4(0.039) Cd1(0.04)
 O8(0.036) O12(0.059) O29(0.051) O21(0.055) O10(0.049) O9(0.043) O23(0.056)
 O11(0.059) C48(0.038) O20(0.046) O13(0.054) C82(0.055) C3(0.035) C95(0.028)
 C71(0.037) O7(0.058) O6(0.046) C151(0.04) H151(0.048) C108(0.043) C92(0.032)
 C93(0.032) C49(0.028) C67(0.026) C104(0.042) C2(0.038) C127(0.031) C47(0.028)
 C52(0.039) C150(0.033) C131(0.034) C62(0.038) C7(0.037) C40(0.04) C5(0.035)
 C6(0.033) C116(0.057) H116(0.068) C132(0.036) C36(0.038) C98(0.041)
 H98A(0.061) H98B(0.061) H98C(0.061) C45(0.031) C129(0.028) C133(0.043)
 H13A(0.064) H13B(0.064) H13C(0.064) C27(0.044) C102(0.047) H102(0.056)
 C57(0.046) C90(0.037) C94(0.04) C44(0.042) C51(0.05) H51A(0.075) H51B(0.075)
 H51C(0.075) C115(0.067) H115(0.08) C15(0.041) H15(0.049) C68(0.043) H68(0.052)
 C136(0.028) C63(0.035) C89(0.032) C138(0.043) C128(0.037) C107(0.039)
 C152(0.037) H152(0.044) C103(0.038) H103(0.045) C4(0.034) C126(0.04)
 C134(0.042) H13D(0.063) H13E(0.063) H13F(0.063) C135(0.047) H13G(0.07)
 H13H(0.07) H13I(0.07) C91(0.042) C64(0.041) C65(0.051) H65(0.061) C124(0.039)
 H124(0.046) C54(0.046) C130(0.038) C17(0.034) H17A(0.051) H17B(0.051)
 H17C(0.051) C147(0.029) C100(0.04) C46(0.047) C96(0.039) C24(0.049) H24(0.059)
 C117(0.04) C114(0.043) C58(0.043) H58(0.051) C97(0.039) H97A(0.059)
 H97B(0.059) H97C(0.059) C109(0.045) C42(0.048) H42(0.057) C30(0.083)
 H30(0.099) C22(0.04) H22(0.048) C53(0.041) C119(0.048) C149(0.043) H149(0.052)
 C20(0.036) C137(0.043) C12(0.077) H12(0.092) C148(0.037) H148(0.044)
 C25(0.059) H25(0.07) C10(0.059) C145(0.039) C13(0.054) C121(0.049) H121(0.059)
 C118(0.044) C59(0.054) H59(0.065) C122(0.036) C111(0.04) C16(0.056) C105(0.05)
 H105(0.06) C11(0.096) H11A(0.116) H11B(0.116) C69(0.041) H69(0.05) C84(0.05)
 H84(0.06) C50(0.024) C125(0.036) C66(0.052) H66(0.063) C41(0.056) H41(0.067)
 C8(0.037) C29(0.049) C56(0.068) H56(0.082) C38(0.056) H38(0.067) C99(0.039)
 H99A(0.058) H99B(0.058) H99C(0.058) C1(0.054) H1A(0.081) H1B(0.081) H1C(0.081)
 C113(0.038) H113(0.046) C19(0.038) C85(0.048) H85(0.058) C61(0.052)
 H61A(0.077) H61B(0.077) H61C(0.077) C14(0.043) H14(0.052) C26(0.04)
 H26A(0.061) H26B(0.061) H26C(0.061) C101(0.031) C146(0.039) C21(0.053)
 H21(0.064) C31(0.061) H31(0.073) C83(0.038) C28(0.06) C23(0.034) C86(0.043)
 C39(0.067) H39(0.081) C43(0.049) C55(0.059) H55(0.071) C9(0.056) C123(0.048)
 H123(0.058) C106(0.052) H106(0.062) C18(0.046) C37(0.035) C120(0.064)
 H120(0.077) C139(0.06) H139(0.072) C87(0.072) H87(0.087) C88(0.062) H88(0.074)
 C143(0.065) H143(0.079) O19(0.045) O22(0.049) O18(0.051) O28(0.065)
 C141(0.046) C112(0.06) H112(0.072) C32(0.062) C142(0.069) H142(0.083)
 C140(0.061) H140(0.073) O26(0.068) C72(0.042) C60(0.049) C110(0.042)
 C144(0.069) C70(0.06) H70A(0.09) H70B(0.09) H70C(0.09) C33(0.072) H33(0.086)
 O24(0.043) O16(0.046) O17(0.067) O27(0.073) C153(0.03) O3(0.048) O1(0.053)
 O4(0.055) O25(0.041) O5(0.053) O2(0.078) O1W(0.077) H1WA(0.093) H1WB(0.093)
 O15(0.103) C35(0.089) C34(0.063) H34(0.076) N4(0.059) N1(0.06) N3(0.062)
 C77(0.042) H77(0.051) C156(0.05) H156(0.059) C154(0.072) H15A(0.109)
 H15B(0.109) H15C(0.109) C76(0.085) H76A(0.128) H76B(0.128) H76C(0.128)
 C78(0.083) H78A(0.125) H78B(0.125) H78C(0.125) C79(0.074) H79(0.088)
 C81(0.139) H81A(0.208) H81B(0.208) H81C(0.208) C80(0.15) H80A(0.225)
 H80B(0.225) H80C(0.225) N5(0.062) C159(0.032) H159(0.038) N2(0.095)
 C160(0.086) H16A(0.129) H16B(0.129) H16C(0.129) C158(0.082) H15D(0.123)
 H15E(0.123) H15F(0.123) C74(0.111) H74A(0.166) H74B(0.166) H74C(0.166)
 C73(0.116) H73(0.139) C75(0.204) H75A(0.307) H75B(0.307) H75C(0.307)
 O14(0.098) C155(0.065) H15G(0.097) H15H(0.097) H15I(0.097)
 Fixed X: H151(0.748) H116(0.9188) H98A(0.6502) H98B(0.6586) H98C(0.6487)
 H13A(0.9564) H13B(0.9584) H13C(0.9378) H102(0.6607) H51A(0.957) H51B(0.9651)
 H51C(0.9431) H115(0.8996) H15(0.9737) H68(0.7217) H152(0.7962) H103(0.7046)
 H13D(0.823) H13E(0.813) H13F(0.8265) H13G(0.9139) H13H(0.8807) H13I(0.9107)
 H65(0.7959) H124(0.8638) H17A(1.0576) H17B(1.0794) H17C(1.0933) H24(1.2656)
 H58(1.0795) H97A(0.5368) H97B(0.5175) H97C(0.5128) H42(0.8339) H30(1.1533)
 H22(1.2099) H149(0.723) H12(0.9058) H148(0.7676) H25(1.2213) H121(0.8647)
 H59(1.0347) H105(0.7505) H11A(0.9568) H11B(0.9432) H69(0.7702) H84(0.4228)
 H66(0.749) H41(0.8467) H56(1.0472) H38(0.8817) H99A(0.5751) H99B(0.5416)
 H99C(0.5703) H1A(1.0508) H1B(1.0286) H1C(1.0302) H113(0.8306) H85(0.4709)
 H61A(0.9114) H61B(0.8806) H61C(0.9136) H14(0.9244) H26A(1.1667) H26B(1.1613)
 H26C(1.1715) H21(1.1667) H31(1.1693) H39(0.8915) H55(0.9977) H123(0.8682)
 H106(0.7079) H120(0.8558) H139(1.0315) H87(0.4403) H88(0.3905) H143(0.9869)
 H112(0.8484) H142(1.033) H140(1.0776) H70A(0.8275) H70B(0.8168) H70C(0.8301)
 H33(1.0999) H1WA(0.8565) H1WB(0.8379) H34(1.0901) H77(0.7785) H156(0.8472)
 H15A(0.8891) H15B(0.862) H15C(0.8539) H76A(0.728) H76B(0.7327) H76C(0.7011)
 H78A(0.7131) H78B(0.7236) H78C(0.6956) H79(0.7801) H81A(0.7385) H81B(0.7371)
 H81C(0.7547) H80A(0.8277) H80B(0.8052) H80C(0.8041) H159(0.7956) H16A(0.7347)
 H16B(0.7237) H16C(0.7583) H15D(0.7174) H15E(0.7088) H15F(0.733) H74A(0.9025)
 H74B(0.8833) H74C(0.9) H73(0.8227) H75A(0.8758) H75B(0.8394) H75C(0.8631)
 H15G(0.8718) H15H(0.9041) H15I(0.883)
 Fixed Y: H151(1.0788) H116(0.68) H98A(0.203) H98B(0.1595) H98C(0.092)
 H13A(1.1841) H13B(1.0758) H13C(1.107) H102(0.3013) H51A(0.384) H51B(0.4856)
 H51C(0.4758) H115(0.6615) H15(0.9434) H68(0.263) H152(1.0814) H103(0.3791)
 H13D(1.0752) H13E(1.1674) H13F(1.1762) H13G(1.2448) H13H(1.2) H13I(1.1343)
 H65(0.4628) H124(0.8203) H17A(1.0938) H17B(1.1844) H17C(1.0837) H24(1.1364)
 H58(0.4704) H97A(0.1552) H97B(0.0889) H97C(0.2002) H42(0.5052) H30(0.9132)
 H22(1.3378) H149(1.3153) H12(1.1983) H148(1.3152) H25(1.0577) H121(1.1498)
 H59(0.5029) H105(0.2811) H11A(1.2237) H11B(1.1672) H69(0.282) H84(-0.0913)
 H66(0.4463) H41(0.4288) H56(0.2174) H38(0.7429) H99A(0.257) H99B(0.212)
 H99C(0.1465) H1A(1.0606) H1B(1.1193) H1C(1.0076) H113(0.4891) H85(-0.0309)
 H61A(0.3313) H61B(0.3906) H61C(0.4416) H14(0.926) H26A(1.1248) H26B(1.0161)
 H26C(1.0478) H21(1.2701) H31(0.9046) H39(0.667) H55(0.2592) H123(0.8965)
 H106(0.2046) H120(1.0755) H139(1.0862) H87(0.2372) H88(0.1692) H143(1.2409)
 H112(0.532) H142(1.2804) H140(1.1118) H70A(0.5221) H70B(0.4259) H70C(0.4257)
 H33(1.0839) H1WA(1.0155) H1WB(1.0549) H34(1.1115) H77(0.5326) H156(0.7422)
 H15A(0.8644) H15B(0.8093) H15C(0.8934) H76A(0.5393) H76B(0.4482) H76C(0.5064)
 H78A(0.6383) H78B(0.7107) H78C(0.6399) H79(0.5205) H81A(0.4926) H81B(0.4764)
 H81C(0.4025) H80A(0.5488) H80B(0.6312) H80C(0.5312) H159(1.0566) H16A(1.1758)
 H16B(1.093) H16C(1.1315) H15D(0.9433) H15E(1.0457) H15F(0.9821) H74A(0.4254)
 H74B(0.3833) H74C(0.3143) H73(0.3905) H75A(0.2561) H75B(0.2755) H75C(0.3454)
 H15G(0.6348) H15H(0.6836) H15I(0.6416)
 Fixed Z: H151(0.2229) H116(0.5388) H98A(0.8999) H98B(0.858) H98C(0.8933)
 H13A(0.4414) H13B(0.4294) H13C(0.466) H102(0.7133) H51A(0.2806) H51B(0.2976)
 H51C(0.2602) H115(0.6024) H15(-0.0768) H68(0.418) H152(0.254) H103(0.6874)
 H13D(0.4244) H13E(0.4009) H13F(0.4443) H13G(0.2964) H13H(0.2876) H13I(0.2895)
 H65(0.475) H124(0.5755) H17A(-0.0521) H17B(-0.0514) H17C(-0.0407) H24(-0.023)
 H58(0.4255) H97A(0.9411) H97B(0.9124) H97C(0.9108) H42(0.1007) H30(-0.29)
 H22(0.0151) H149(0.2798) H12(-0.0757) H148(0.3158) H25(-0.0516) H121(0.5737)
 H59(0.389) H105(0.7859) H11A(-0.0882) H11B(-0.1249) H69(0.3897) H84(0.7814)
 H66(0.5055) H41(0.1598) H56(0.4519) H38(0.1313) H99A(0.762) H99B(0.7676)
 H99C(0.7565) H1A(-0.2281) H1B(-0.1998) H1C(-0.1962) H113(0.5571) H85(0.8122)
 H61A(0.4264) H61B(0.4338) H61C(0.4347) H14(-0.0488) H26A(-0.1762) H26B(-
 0.1857) H26C(-0.1427) H21(-0.0158) H31(-0.357) H39(0.195) H55(0.4272)
 H123(0.5192) H106(0.8028) H120(0.6321) H139(0.3442) H87(0.7893) H88(0.7691)
 H143(0.2643) H112(0.4929) H142(0.2365) H140(0.3092) H70A(0.3026) H70B(0.3225)
 H70C(0.2788) H33(-0.3876) H1WA(0.7807) H1WB(0.7515) H34(-0.3205) H77(0.0355)
 H156(0.7989) H15A(0.889) H15B(0.911) H15C(0.8817) H76A(0.0915) H76B(0.0648)
 H76C(0.0625) H78A(-0.0124) H78B(0.0208) H78C(0.0288) H79(-0.0774) H81A(-
 0.1653) H81B(-0.1189) H81C(-0.1463) H80A(-0.1552) H80B(-0.1693) H80C(-0.1906)
 H159(0.7001) H16A(0.6876) H16B(0.6592) H16C(0.6566) H15D(0.7175) H15E(0.7333)
 H15F(0.7567) H74A(0.0036) H74B(-0.0324) H74C(-0.0021) H73(0.0355) H75A(0.0609)
 H75B(0.0633) H75C(0.0844) H15G(0.8758) H15H(0.8655) H15I(0.8312)
;
_olex2_submission_special_instructions 'No special instructions were received'