#------------------------------------------------------------------------------
#$Date: 2021-07-17 08:39:27 +0300 (Sat, 17 Jul 2021) $
#$Revision: 267614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243239.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_7243239
loop_
_publ_author_name
'Jacobs, Frederick J. F.'
'Venter, Gertruida J. S.'
'Fourie, Eleanor'
'Kroon, Robin E.'
'Brink, Alice'
_publ_section_title
;
 Substitution reactivity and structural variability induced by tryptamine
 on the biomimetic rhenium tricarbonyl complex
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              24443
_journal_page_last               24455
_journal_paper_doi               10.1039/D1RA03750A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C39 H32 N2 O4 P1 Re1'
_chemical_formula_sum            'C39 H32 N2 O4 P Re'
_chemical_formula_weight         809.83
_chemical_name_common            fac-[Re(CO)3(5Me-Sal-Trypt)(PPh3)]
_chemical_name_systematic
fac-Tricarbonyl-{2-[(2-Indol-3-yl-ethyl)liminomethyl)]-5-methylphenolato}-triphenylphosphine-rhenium(I)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-06T12:17:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.455(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5060(7)
_cell_length_b                   26.642(2)
_cell_length_c                   12.3068(8)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_cell_volume                     3303.6(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture 4K Kappa Photon III C28'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'I\mS 3.0 microfocus (Mo)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.887
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.771
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1608
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.0572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                7146
_reflns_number_total             7965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra03750a2.cif
_cod_data_source_block           v1_20ffj2_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Re1 0.61383(2) 0.35493(2) 0.60254(2) 0.01786(4) Uani d 1 . . Re
P1 0.49583(6) 0.37894(2) 0.74581(6) 0.01763(13) Uani d 1 . . P
O1 0.7460(2) 0.33843(8) 0.4115(2) 0.0372(5) Uani d 1 . . O
O2 0.8358(2) 0.30094(7) 0.77937(19) 0.0314(5) Uani d 1 . . O
O3 0.7800(2) 0.45148(7) 0.66086(19) 0.0328(5) Uani d 1 . . O
O4 0.45211(17) 0.38785(6) 0.47987(17) 0.0227(4) Uani d 1 . . O
N1 0.4983(2) 0.28586(8) 0.56245(19) 0.0200(4) Uani d 1 . . N
N2 0.8564(3) 0.11650(10) 0.7047(3) 0.0352(6) Uani d 1 . . N
C1 0.6974(3) 0.34270(10) 0.4838(3) 0.0248(6) Uani d 1 . . C
C2 0.7532(3) 0.32189(9) 0.7125(2) 0.0225(5) Uani d 1 . . C
C3 0.7149(3) 0.41601(10) 0.6379(2) 0.0236(5) Uani d 1 . . C
C11 0.3746(3) 0.28310(10) 0.5066(2) 0.0229(5) Uani d 1 . . C
H11 0.337785 0.250303 0.494978 0.028 Uiso calc 1 . . H
C12 0.2862(3) 0.32331(10) 0.4601(2) 0.0228(5) Uani d 1 . . C
C13 0.1504(3) 0.31215(11) 0.4228(3) 0.0311(6) Uani d 1 . . C
H13 0.122369 0.278419 0.425988 0.037 Uiso calc 1 . . H
C14 0.0571(3) 0.34850(12) 0.3818(3) 0.0384(8) Uani d 1 . . C
H14 -0.034279 0.339809 0.358213 0.046 Uiso calc 1 . . H
C15 0.0955(3) 0.39836(12) 0.3745(3) 0.0363(7) Uani d 1 . . C
C16 0.2296(3) 0.41012(11) 0.4092(3) 0.0283(6) Uani d 1 . . C
H16 0.256024 0.443888 0.403431 0.034 Uiso calc 1 . . H
C17 0.3272(3) 0.37382(10) 0.4523(2) 0.0216(5) Uani d 1 . . C
C18 -0.0054(3) 0.43911(14) 0.3309(4) 0.0547(11) Uani d 1 . . C
H18A 0.033138 0.471709 0.359285 0.082 Uiso calc 1 . . H
H18B -0.083779 0.432898 0.357231 0.082 Uiso calc 1 . . H
H18C -0.031388 0.439223 0.247907 0.082 Uiso calc 1 . . H
C19 0.5652(3) 0.23759(10) 0.6019(3) 0.0271(6) Uani d 1 . . C
H19A 0.497113 0.210885 0.590259 0.033 Uiso calc 1 . . H
H19B 0.609254 0.239966 0.684232 0.033 Uiso calc 1 . . H
C20 0.6688(3) 0.22225(11) 0.5417(3) 0.0319(7) Uani d 1 . . C
H20A 0.625524 0.218819 0.459422 0.038 Uiso calc 1 . . H
H20B 0.737623 0.248624 0.552741 0.038 Uiso calc 1 . . H
C21 0.7321(3) 0.17342(11) 0.5882(3) 0.0308(6) Uani d 1 . . C
C22 0.8284(3) 0.16688(11) 0.6870(3) 0.0331(7) Uani d 1 . . C
H22 0.870388 0.193098 0.736625 0.04 Uiso calc 1 . . H
C23 0.7737(3) 0.08961(11) 0.6177(3) 0.0311(6) Uani d 1 . . C
C24 0.6941(3) 0.12470(10) 0.5417(3) 0.0288(6) Uani d 1 . . C
C25 0.6008(3) 0.10701(11) 0.4446(3) 0.0328(7) Uani d 1 . . C
H25 0.547371 0.129887 0.391755 0.039 Uiso calc 1 . . H
C26 0.5868(3) 0.05592(12) 0.4261(3) 0.0396(8) Uani d 1 . . C
H26 0.523827 0.043493 0.360098 0.048 Uiso calc 1 . . H
C27 0.6658(3) 0.02224(12) 0.5052(3) 0.0408(8) Uani d 1 . . C
H27 0.65342 -0.01279 0.49194 0.049 Uiso calc 1 . . H
C28 0.7595(3) 0.03810(11) 0.6000(3) 0.0355(7) Uani d 1 . . C
H28 0.812912 0.0149 0.651987 0.043 Uiso calc 1 . . H
C29 0.5932(3) 0.36923(9) 0.8928(2) 0.0200(5) Uani d 1 . . C
C30 0.5385(3) 0.34984(9) 0.9748(2) 0.0233(5) Uani d 1 . . C
H30 0.446993 0.341263 0.955096 0.028 Uiso calc 1 . . H
C31 0.6172(3) 0.34308(11) 1.0849(2) 0.0279(6) Uani d 1 . . C
H31 0.579774 0.329503 1.140323 0.033 Uiso calc 1 . . H
C32 0.7498(3) 0.35598(10) 1.1144(3) 0.0276(6) Uani d 1 . . C
H32 0.803622 0.350828 1.189807 0.033 Uiso calc 1 . . H
C33 0.8046(3) 0.37641(10) 1.0344(2) 0.0255(6) Uani d 1 . . C
H33 0.895538 0.385884 1.055388 0.031 Uiso calc 1 . . H
C34 0.7267(3) 0.38305(9) 0.9236(2) 0.0226(5) Uani d 1 . . C
H34 0.764421 0.397021 0.868778 0.027 Uiso calc 1 . . H
C35 0.3410(3) 0.34568(9) 0.7339(2) 0.0206(5) Uani d 1 . . C
C36 0.2184(3) 0.36925(10) 0.6941(3) 0.0264(6) Uani d 1 . . C
H36 0.213888 0.404205 0.678193 0.032 Uiso calc 1 . . H
C37 0.1024(3) 0.34135(12) 0.6778(3) 0.0333(7) Uani d 1 . . C
H37 0.01859 0.35721 0.649245 0.04 Uiso calc 1 . . H
C38 0.1087(3) 0.29071(11) 0.7028(3) 0.0349(7) Uani d 1 . . C
H38 0.029201 0.271942 0.691901 0.042 Uiso calc 1 . . H
C39 0.2302(3) 0.26722(10) 0.7436(3) 0.0298(6) Uani d 1 . . C
H39 0.234051 0.232498 0.761777 0.036 Uiso calc 1 . . H
C40 0.3467(3) 0.29429(10) 0.7579(2) 0.0243(5) Uani d 1 . . C
H40 0.430208 0.27794 0.784033 0.029 Uiso calc 1 . . H
C41 0.4497(2) 0.44502(9) 0.7448(2) 0.0191(5) Uani d 1 . . C
C42 0.4145(3) 0.46557(10) 0.8364(2) 0.0234(5) Uani d 1 . . C
H42 0.416189 0.445296 0.900284 0.028 Uiso calc 1 . . H
C43 0.3768(3) 0.51568(10) 0.8344(3) 0.0254(6) Uani d 1 . . C
H43 0.353469 0.529722 0.897092 0.03 Uiso calc 1 . . H
C44 0.3734(3) 0.54502(10) 0.7409(2) 0.0244(6) Uani d 1 . . C
H44 0.347568 0.579234 0.739486 0.029 Uiso calc 1 . . H
C45 0.4073(3) 0.52492(10) 0.6496(2) 0.0244(5) Uani d 1 . . C
H45 0.404692 0.545285 0.58559 0.029 Uiso calc 1 . . H
C46 0.4454(2) 0.47489(9) 0.6511(2) 0.0209(5) Uani d 1 . . C
H46 0.468507 0.46108 0.588027 0.025 Uiso calc 1 . . H
H2 0.911(5) 0.1025(18) 0.770(4) 0.085(16) Uiso d 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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
C2 Re1 C3 88.07(11) . . ?
C2 Re1 C1 92.11(12) . . ?
C3 Re1 C1 88.47(11) . . ?
C2 Re1 O4 176.66(9) . 1 ?
C3 Re1 O4 95.21(9) . 1 ?
C1 Re1 O4 88.59(10) . 1 ?
C2 Re1 O4 176.66(9) . . ?
C3 Re1 O4 95.21(9) . . ?
C1 Re1 O4 88.59(10) . . ?
O4 Re1 O4 0.00(8) 1 . ?
C2 Re1 N1 92.13(10) . . ?
C3 Re1 N1 179.73(9) . . ?
C1 Re1 N1 91.69(10) . . ?
O4 Re1 N1 84.59(7) 1 . ?
O4 Re1 N1 84.59(7) . . ?
C2 Re1 P1 92.98(8) . . ?
C3 Re1 P1 88.66(8) . . ?
C1 Re1 P1 174.07(8) . . ?
O4 Re1 P1 86.50(5) 1 . ?
O4 Re1 P1 86.50(5) . . ?
N1 Re1 P1 91.16(6) . . ?
C35 P1 C41 103.86(11) . . ?
C35 P1 C29 104.31(12) . . ?
C41 P1 C29 102.51(12) . . ?
C35 P1 Re1 115.30(9) . . ?
C41 P1 Re1 115.10(8) . . ?
C29 P1 Re1 114.22(8) . . ?
C17 O4 Re1 127.41(16) . . ?
C11 N1 C19 116.0(2) . . ?
C11 N1 Re1 125.50(17) . . ?
C19 N1 Re1 118.49(17) . . ?
C23 N2 C22 109.0(3) . . ?
C23 N2 H2 124(3) . . ?
C22 N2 H2 126(3) . . ?
O1 C1 Re1 175.9(2) . . ?
O2 C2 Re1 178.4(2) . . ?
O3 C3 Re1 177.3(2) . . ?
N1 C11 C12 127.9(2) . . ?
N1 C11 H11 116 . . ?
C12 C11 H11 116 . . ?
C13 C12 C17 118.5(2) . . ?
C13 C12 C11 117.3(2) . . ?
C17 C12 C11 124.1(2) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 C18 119.9(3) . . ?
C14 C15 C18 121.4(3) . . ?
C15 C16 C17 122.1(3) . . ?
C15 C16 H16 119 . . ?
C17 C16 H16 119 . . ?
O4 C17 C16 118.2(2) 1 . ?
O4 C17 C16 118.2(2) . . ?
O4 C17 C12 123.4(2) 1 . ?
O4 C17 C12 123.4(2) . . ?
C16 C17 C12 118.4(2) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 114.1(2) . . ?
N1 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N1 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C21 C20 C19 110.3(2) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C24 107.2(3) . . ?
C22 C21 C20 126.3(3) . . ?
C24 C21 C20 126.3(3) . . ?
C21 C22 N2 109.8(3) . . ?
C21 C22 H22 125.1 . . ?
N2 C22 H22 125.1 . . ?
N2 C23 C28 130.7(3) . . ?
N2 C23 C24 107.2(3) . . ?
C28 C23 C24 122.1(3) . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 C21 134.3(3) . . ?
C23 C24 C21 106.8(3) . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120 . . ?
C27 C26 H26 120 . . ?
C28 C27 C26 122.4(3) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C23 117.3(3) . . ?
C27 C28 H28 121.3 . . ?
C23 C28 H28 121.3 . . ?
C30 C29 C34 119.3(3) . . ?
C30 C29 P1 122.6(2) . . ?
C34 C29 P1 118.0(2) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
C33 C34 C29 120.1(3) . . ?
C33 C34 H34 120 . . ?
C29 C34 H34 120 . . ?
C36 C35 C40 119.8(2) . . ?
C36 C35 P1 121.7(2) . . ?
C40 C35 P1 118.4(2) . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C35 C40 H40 120.1 . . ?
C46 C41 C42 119.5(2) . . ?
C46 C41 P1 120.24(19) . . ?
C42 C41 P1 120.3(2) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 120.1(2) . . ?
C45 C46 H46 120 . . ?
C41 C46 H46 120 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C2 . 1.904(3) ?
Re1 C3 . 1.925(3) ?
Re1 C1 . 1.934(3) ?
Re1 O4 1 2.1171(18) ?
Re1 O4 . 2.1171(18) ?
Re1 N1 . 2.182(2) ?
Re1 P1 . 2.5087(7) ?
P1 C35 . 1.822(3) ?
P1 C41 . 1.825(2) ?
P1 C29 . 1.826(3) ?
O1 C1 . 1.150(3) ?
O2 C2 . 1.157(3) ?
O3 C3 . 1.153(3) ?
O4 O4 1 0.000(5) ?
O4 C17 . 1.314(3) ?
N1 C11 . 1.289(3) ?
N1 C19 . 1.480(3) ?
N2 C23 . 1.374(4) ?
N2 C22 . 1.378(4) ?
N2 H2 . 0.92(5) ?
C11 C12 . 1.427(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.401(4) ?
C12 C17 . 1.424(4) ?
C13 C14 . 1.368(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.399(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.387(4) ?
C15 C18 . 1.506(4) ?
C16 C17 . 1.400(4) ?
C16 H16 . 0.95 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.535(4) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.499(4) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.355(5) ?
C21 C24 . 1.429(4) ?
C22 H22 . 0.95 ?
C23 C28 . 1.391(4) ?
C23 C24 . 1.416(4) ?
C24 C25 . 1.395(5) ?
C25 C26 . 1.381(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.409(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.363(5) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.395(4) ?
C29 C34 . 1.395(4) ?
C30 C31 . 1.385(4) ?
C30 H30 . 0.95 ?
C31 C32 . 1.380(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.385(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.389(4) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 C36 . 1.391(4) ?
C35 C40 . 1.398(3) ?
C36 C37 . 1.393(4) ?
C36 H36 . 0.95 ?
C37 C38 . 1.381(4) ?
C37 H37 . 0.95 ?
C38 C39 . 1.382(4) ?
C38 H38 . 0.95 ?
C39 C40 . 1.388(4) ?
C39 H39 . 0.95 ?
C40 H40 . 0.95 ?
C41 C46 . 1.392(4) ?
C41 C42 . 1.394(4) ?
C42 C43 . 1.391(4) ?
C42 H42 . 0.95 ?
C43 C44 . 1.384(4) ?
C43 H43 . 0.95 ?
C44 C45 . 1.380(4) ?
C44 H44 . 0.95 ?
C45 C46 . 1.390(3) ?
C45 H45 . 0.95 ?
C46 H46 . 0.95 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C46 H46 O4 0.95 2.34 3.147(3) 142.4 1 yes
N2 H2 O4 0.92(5) 2.51(5) 3.250(4) 138(4) 4_666 yes
C14 H14 O1 0.95 2.57 3.401(4) 145.9 1_455 yes
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
C19 N1 C11 C12 179.2(3) . . . . ?
Re1 N1 C11 C12 -0.6(4) . . . . ?
N1 C11 C12 C13 -167.5(3) . . . . ?
N1 C11 C12 C17 10.8(4) . . . . ?
C17 C12 C13 C14 -1.5(5) . . . . ?
C11 C12 C13 C14 176.9(3) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C14 C15 C18 -179.3(4) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C18 C15 C16 C17 178.8(3) . . . . ?
Re1 O4 C17 O4 0E1(10) . . . 1 ?
O4 O4 C17 C16 0.00(12) 1 . . . ?
Re1 O4 C17 C16 152.9(2) . . . . ?
O4 O4 C17 C12 0.00(11) 1 . . . ?
Re1 O4 C17 C12 -29.5(4) . . . . ?
C15 C16 C17 O4 177.9(3) . . . 1 ?
C15 C16 C17 O4 177.9(3) . . . . ?
C15 C16 C17 C12 0.2(4) . . . . ?
C13 C12 C17 O4 -176.7(3) . . . 1 ?
C11 C12 C17 O4 5.1(4) . . . 1 ?
C13 C12 C17 O4 -176.7(3) . . . . ?
C11 C12 C17 O4 5.1(4) . . . . ?
C13 C12 C17 C16 0.9(4) . . . . ?
C11 C12 C17 C16 -177.4(3) . . . . ?
C11 N1 C19 C20 111.0(3) . . . . ?
Re1 N1 C19 C20 -69.1(3) . . . . ?
N1 C19 C20 C21 179.3(3) . . . . ?
C19 C20 C21 C22 -78.4(4) . . . . ?
C19 C20 C21 C24 95.6(4) . . . . ?
C24 C21 C22 N2 1.5(3) . . . . ?
C20 C21 C22 N2 176.5(3) . . . . ?
C23 N2 C22 C21 -2.0(3) . . . . ?
C22 N2 C23 C28 -176.8(3) . . . . ?
C22 N2 C23 C24 1.6(3) . . . . ?
N2 C23 C24 C25 179.8(3) . . . . ?
C28 C23 C24 C25 -1.6(4) . . . . ?
N2 C23 C24 C21 -0.7(3) . . . . ?
C28 C23 C24 C21 177.9(3) . . . . ?
C22 C21 C24 C25 178.9(3) . . . . ?
C20 C21 C24 C25 4.0(5) . . . . ?
C22 C21 C24 C23 -0.5(3) . . . . ?
C20 C21 C24 C23 -175.4(3) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C21 C24 C25 C26 -178.2(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C26 C27 C28 C23 0.9(5) . . . . ?
N2 C23 C28 C27 178.8(3) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
C35 P1 C29 C30 -12.3(2) . . . . ?
C41 P1 C29 C30 95.8(2) . . . . ?
Re1 P1 C29 C30 -139.06(19) . . . . ?
C35 P1 C29 C34 169.3(2) . . . . ?
C41 P1 C29 C34 -82.7(2) . . . . ?
Re1 P1 C29 C34 42.5(2) . . . . ?
C34 C29 C30 C31 -1.9(4) . . . . ?
P1 C29 C30 C31 179.7(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C33 0.9(4) . . . . ?
C31 C32 C33 C34 -1.3(4) . . . . ?
C32 C33 C34 C29 0.1(4) . . . . ?
C30 C29 C34 C33 1.5(4) . . . . ?
P1 C29 C34 C33 179.9(2) . . . . ?
C41 P1 C35 C36 19.0(3) . . . . ?
C29 P1 C35 C36 126.1(2) . . . . ?
Re1 P1 C35 C36 -107.8(2) . . . . ?
C41 P1 C35 C40 -165.7(2) . . . . ?
C29 P1 C35 C40 -58.6(2) . . . . ?
Re1 P1 C35 C40 67.5(2) . . . . ?
C40 C35 C36 C37 -0.5(4) . . . . ?
P1 C35 C36 C37 174.8(2) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C37 C38 C39 C40 -1.0(5) . . . . ?
C38 C39 C40 C35 1.7(4) . . . . ?
C36 C35 C40 C39 -1.0(4) . . . . ?
P1 C35 C40 C39 -176.4(2) . . . . ?
C35 P1 C41 C46 -108.9(2) . . . . ?
C29 P1 C41 C46 142.7(2) . . . . ?
Re1 P1 C41 C46 18.0(2) . . . . ?
C35 P1 C41 C42 69.0(2) . . . . ?
C29 P1 C41 C42 -39.4(2) . . . . ?
Re1 P1 C41 C42 -164.02(18) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
P1 C41 C42 C43 -178.7(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 C46 -0.1(4) . . . . ?
C44 C45 C46 C41 -0.2(4) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
P1 C41 C46 C45 178.5(2) . . . . ?
