#------------------------------------------------------------------------------
#$Date: 2019-11-23 01:38:42 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/64/4346450.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_4346450
loop_
_publ_author_name
'Govindarajan, R.'
'Nagarajaprakash, R.'
'Manimaran, Bala'
_publ_section_title
;
 Synthesis, Structural Characterization, and Host-Guest Studies of
 Aminoquinonato-Bridged Re(I) Supramolecular Rectangles.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10686
_journal_page_last               10694
_journal_paper_doi               10.1021/acs.inorgchem.5b01543
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C60 H56 N8 O16 Re4, 7(C3 H7 N O)'
_chemical_formula_sum            'C81 H105 N15 O23 Re4'
_chemical_formula_weight         2401.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.737(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6254(9)
_cell_length_b                   14.1188(7)
_cell_length_c                   23.2687(11)
_cell_measurement_reflns_used    14650
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.0727
_cell_measurement_theta_min      4.3601
_cell_volume                     4771.6(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960  -99.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960  -77.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00    8.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960  -37.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -89.00   -1.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960  -37.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960   77.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4960   37.0000 -150.0000 86
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0099311000
_diffrn_orient_matrix_UB_12      -0.0310002000
_diffrn_orient_matrix_UB_13      0.0238924000
_diffrn_orient_matrix_UB_21      -0.0197161000
_diffrn_orient_matrix_UB_22      -0.0381913000
_diffrn_orient_matrix_UB_23      -0.0169638000
_diffrn_orient_matrix_UB_31      0.0435724000
_diffrn_orient_matrix_UB_32      -0.0101506000
_diffrn_orient_matrix_UB_33      -0.0091094000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43475
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         4.37
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.708
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11041
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+24.3261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                8890
_reflns_number_total             11041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01543_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        4771.7(4)
_cod_database_code               4346450
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N6-C34
 1.42 with sigma of 0.02
 O9-C33
 1.266 with sigma of 0.02
 O9-C33
 1.26 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) = Uanis(C33) = Uanis(N5) = Uanis(C32) = Uanis(C31)
Uanis(C40A) = Uanis(O12) = Uanis(C42) = Uanis(N8) = Uanis(C41) = Uanis(C40) =
Uanis(N8A) = Uanis(C42A) = Uanis(O12A)
4. Others
 Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=
 Sof(C42A)=Sof(H42A)=Sof(N8A)=Sof(O12A)=1-FVAR(1)
 Sof(O12)=Sof(N8)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Fixed Sof: C33(0.5) H33(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) O9(0.5)
 N5(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C13(H13A,H13B), C14(H14A,H14B), C18(H18A,H18B), C19(H19A,
 H19B), C15(H15A,H15B)
5.b Me refined with riding coordinates:
 C41(H41A,H41B,H41C), C41(H41D,H41E,H41F)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C11(H11), C22(H22), C25(H25), C30(H30), C29(H29), C21(H21),
 C28(H28), C27(H27), C8(H8), C36(H36), C33(H33), C39(H39), C42(H42), C42A(H42A)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C35(H35A,H35B,H35C), C20(H20A,H20B,H20C), C34(H34A,H34B,
 H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C40(H40A,H40B,H40C), C40A(H40D,H40E,H40F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Re1 Re 0.509191(15) 0.106460(16) 0.217177(9) 0.01392(7) Uani 1 d . . .
Re2 Re 0.059301(15) 0.209167(15) 0.383051(8) 0.01350(6) Uani 1 d . . .
O7 O 0.4535(3) 0.2057(3) 0.27165(16) 0.0146(8) Uani 1 d . . .
O8 O 0.1206(3) 0.1037(3) 0.33526(15) 0.0141(8) Uani 1 d . . .
N2 N 0.1798(3) 0.2759(3) 0.35696(19) 0.0135(9) Uani 1 d . . .
O5 O 0.0003(3) 0.3633(3) 0.46388(19) 0.0319(11) Uani 1 d . . .
N1 N 0.3915(3) 0.0364(3) 0.24520(19) 0.0151(9) Uani 1 d . . .
O6 O -0.1037(3) 0.0876(4) 0.4118(2) 0.0348(11) Uani 1 d . . .
N3 N 0.5820(3) 0.0440(3) 0.29756(18) 0.0143(9) Uani 1 d . . .
O3 O 0.5644(3) -0.0477(3) 0.13584(18) 0.0306(11) Uani 1 d . . .
O2 O 0.6727(3) 0.2305(3) 0.1916(2) 0.0326(11) Uani 1 d . . .
C3 C 0.5461(4) 0.0102(4) 0.1683(2) 0.0157(11) Uani 1 d . . .
C10 C 0.2012(4) 0.1235(4) 0.3197(2) 0.0138(11) Uani 1 d . . .
C5 C 0.0208(4) 0.3057(4) 0.4332(2) 0.0193(12) Uani 1 d . . .
O4 O -0.0714(3) 0.3006(4) 0.28706(19) 0.0350(12) Uani 1 d . . .
N4 N 0.1559(3) 0.1481(3) 0.45380(18) 0.0150(9) Uani 1 d . . .
C1 C 0.4463(4) 0.1593(4) 0.1482(3) 0.0224(13) Uani 1 d . . .
C4 C -0.0210(4) 0.2647(4) 0.3219(2) 0.0211(13) Uani 1 d . . .
C9 C 0.2361(4) 0.2208(4) 0.3316(2) 0.0130(11) Uani 1 d . . .
C6 C -0.0422(4) 0.1334(4) 0.4020(2) 0.0197(12) Uani 1 d . . .
C24 C 0.6411(4) 0.0573(4) 0.3979(2) 0.0184(12) Uani 1 d . . .
H24 H 0.6474 0.0935 0.4315 0.022 Uiso 1 calc . . R
O1 O 0.4119(4) 0.1896(4) 0.1052(2) 0.0424(13) Uani 1 d . . .
C11 C 0.2513(4) 0.0604(4) 0.2912(2) 0.0159(11) Uani 1 d . . .
H11 H 0.2296 -0.0008 0.2840 0.019 Uiso 1 calc . . R
C22 C 0.6673(4) -0.0836(4) 0.3465(2) 0.0188(12) Uani 1 d . . .
H22 H 0.6914 -0.1443 0.3448 0.023 Uiso 1 calc . . R
C25 C 0.5924(4) 0.0925(4) 0.3480(2) 0.0179(12) Uani 1 d . . .
H25 H 0.5657 0.1521 0.3491 0.022 Uiso 1 calc . . R
C7 C 0.3726(4) 0.1857(4) 0.2865(2) 0.0126(10) Uani 1 d . . .
C30 C 0.1678(4) 0.0551(4) 0.4603(2) 0.0186(12) Uani 1 d . . .
H30 H 0.1382 0.0153 0.4321 0.022 Uiso 1 calc . . R
C17 C 0.1981(4) 0.3775(4) 0.3612(2) 0.0184(12) Uani 1 d . . .
H17A H 0.2634 0.3881 0.3721 0.022 Uiso 1 calc . . R
H17B H 0.1649 0.4049 0.3909 0.022 Uiso 1 calc . . R
C13 C 0.3684(4) -0.0621(4) 0.2325(2) 0.0200(12) Uani 1 d . . .
H13A H 0.3342 -0.0867 0.2625 0.024 Uiso 1 calc . . R
H13B H 0.4249 -0.0983 0.2335 0.024 Uiso 1 calc . . R
C23 C 0.6803(4) -0.0318(4) 0.3979(2) 0.0162(11) Uani 1 d . . .
C26 C 0.7345(4) -0.0719(4) 0.4506(2) 0.0158(11) Uani 1 d . . .
C12 C 0.3361(4) 0.0889(4) 0.2729(2) 0.0135(11) Uani 1 d . . .
O10 O 0.2140(4) 0.2266(4) 0.1700(2) 0.0506(15) Uani 1 d . . .
C29 C 0.2216(4) 0.0141(4) 0.5067(2) 0.0174(12) Uani 1 d . . .
H29 H 0.2283 -0.0513 0.5090 0.021 Uiso 1 calc . . R
C21 C 0.6186(4) -0.0439(4) 0.2986(2) 0.0209(13) Uani 1 d . . .
H21 H 0.6103 -0.0795 0.2647 0.025 Uiso 1 calc . . R
C28 C 0.2561(4) 0.1685(4) 0.5420(2) 0.0187(12) Uani 1 d . . .
H28 H 0.2860 0.2093 0.5694 0.022 Uiso 1 calc . . R
C27 C 0.2027(4) 0.2051(4) 0.4943(2) 0.0195(12) Uani 1 d . . .
H27 H 0.1987 0.2704 0.4897 0.023 Uiso 1 calc . . R
N6 N 0.1016(4) 0.1170(4) 0.1481(2) 0.0315(13) Uani 1 d . . D
C8 C 0.3226(4) 0.2485(4) 0.3146(2) 0.0146(11) Uani 1 d . . .
H8 H 0.3449 0.3094 0.3227 0.018 Uiso 1 calc . . R
C2 C 0.6136(4) 0.1823(4) 0.2016(2) 0.0205(12) Uani 1 d . . .
C14 C 0.3120(5) -0.0763(4) 0.1743(3) 0.0250(13) Uani 1 d . . .
H14A H 0.2539 -0.0432 0.1740 0.030 Uiso 1 calc . . R
H14B H 0.3446 -0.0487 0.1444 0.030 Uiso 1 calc . . R
C18 C 0.1676(5) 0.4254(4) 0.3026(3) 0.0262(14) Uani 1 d . . .
H18A H 0.1968 0.3935 0.2726 0.031 Uiso 1 calc . . R
H18B H 0.1016 0.4183 0.2935 0.031 Uiso 1 calc . . R
N7 N 0.0517(5) -0.1478(5) 0.3872(2) 0.0390(15) Uani 1 d . . .
C19 C 0.1920(5) 0.5300(5) 0.3025(3) 0.0369(17) Uani 1 d . . .
H19A H 0.2575 0.5377 0.3136 0.044 Uiso 1 calc . . R
H19B H 0.1597 0.5630 0.3307 0.044 Uiso 1 calc . . R
C36 C 0.1798(6) 0.1617(6) 0.1400(3) 0.0406(18) Uani 1 d . . .
H36 H 0.2103 0.1420 0.1092 0.049 Uiso 1 calc . . R
C15 C 0.2934(5) -0.1785(5) 0.1606(3) 0.0376(17) Uani 1 d . . .
H15A H 0.3516 -0.2121 0.1640 0.045 Uiso 1 calc . . R
H15B H 0.2574 -0.2045 0.1893 0.045 Uiso 1 calc . . R
C16 C 0.2437(6) -0.1973(6) 0.1019(3) 0.049(2) Uani 1 d . . .
H16A H 0.2800 -0.1749 0.0729 0.073 Uiso 1 calc . . GR
H16B H 0.1856 -0.1649 0.0980 0.073 Uiso 1 calc . . GR
H16C H 0.2335 -0.2641 0.0971 0.073 Uiso 1 calc . . GR
C35 C 0.0511(5) 0.1417(6) 0.1958(3) 0.0421(19) Uani 1 d . . .
H35A H -0.0084 0.1658 0.1809 0.063 Uiso 1 calc . . GR
H35B H 0.0844 0.1893 0.2191 0.063 Uiso 1 calc . . GR
H35C H 0.0438 0.0865 0.2188 0.063 Uiso 1 calc . . GR
C20 C 0.1656(6) 0.5738(6) 0.2423(4) 0.048(2) Uani 1 d . . .
H20A H 0.1950 0.5392 0.2141 0.072 Uiso 1 calc . . GR
H20B H 0.1853 0.6387 0.2426 0.072 Uiso 1 calc . . GR
H20C H 0.1000 0.5710 0.2326 0.072 Uiso 1 calc . . GR
C34 C 0.0661(7) 0.0410(6) 0.1101(4) 0.059(3) Uani 1 d . . D
H34A H 0.0644 -0.0166 0.1319 0.089 Uiso 1 calc . . GR
H34B H 0.1053 0.0325 0.0802 0.089 Uiso 1 calc . . GR
H34C H 0.0050 0.0565 0.0930 0.089 Uiso 1 calc . . GR
C37 C -0.0049(8) -0.1094(7) 0.3379(4) 0.064(3) Uani 1 d . . .
H37A H -0.0159 -0.0434 0.3443 0.096 Uiso 1 calc . . GR
H37B H -0.0626 -0.1426 0.3326 0.096 Uiso 1 calc . . GR
H37C H 0.0259 -0.1167 0.3040 0.096 Uiso 1 calc . . GR
O11 O 0.1911(6) -0.1916(7) 0.4288(5) 0.113(3) Uani 1 d . . .
C38 C 0.0103(8) -0.1589(8) 0.4394(4) 0.070(3) Uani 1 d . . .
H38A H -0.0385 -0.2046 0.4335 0.105 Uiso 1 calc . . GR
H38B H -0.0142 -0.0992 0.4501 0.105 Uiso 1 calc . . GR
H38C H 0.0558 -0.1803 0.4697 0.105 Uiso 1 calc . . GR
C33 C 0.4256(10) 0.0685(10) 0.4388(6) 0.0383(14) Uani 0.50 d A -1 D
H33 H 0.3864 0.0772 0.4048 0.046 Uiso 0.50 calc A -1 R
C39 C 0.1401(8) -0.1642(8) 0.3831(6) 0.074(3) Uani 1 d . . .
H39 H 0.1644 -0.1561 0.3482 0.089 Uiso 1 calc . . R
C31 C 0.5147(10) 0.1260(12) 0.5229(6) 0.0383(14) Uani 0.50 d A -1 .
H31A H 0.5751 0.1516 0.5211 0.057 Uiso 0.50 calc A -1 GR
H31B H 0.5184 0.0583 0.5256 0.057 Uiso 0.50 calc A -1 GR
H31C H 0.4899 0.1508 0.5562 0.057 Uiso 0.50 calc A -1 GR
O9 O 0.4526(7) -0.0212(7) 0.4562(4) 0.0383(14) Uani 0.50 d A -1 D
N5 N 0.4586(8) 0.1508(10) 0.4740(5) 0.0383(14) Uani 0.50 d A -1 .
C32 C 0.4336(10) 0.2520(12) 0.4598(6) 0.0383(14) Uani 0.50 d A -1 .
H32A H 0.3678 0.2579 0.4529 0.057 Uiso 0.50 calc A -1 GR
H32B H 0.4602 0.2709 0.4258 0.057 Uiso 0.50 calc A -1 GR
H32C H 0.4567 0.2918 0.4917 0.057 Uiso 0.50 calc A -1 GR
O12 O 0.2487(11) 0.4233(11) 0.5137(6) 0.0593(15) Uani 0.526(10) d B 1 .
N8 N 0.2781(13) 0.5612(13) 0.4732(7) 0.0593(15) Uani 0.526(10) d B 1 .
C41 C 0.3422(7) 0.6323(7) 0.4553(4) 0.0593(15) Uani 1 d . . .
H41A H 0.3835 0.6519 0.4883 0.089 Uiso 0.526(10) calc B 1 R
H41B H 0.3082 0.6861 0.4391 0.089 Uiso 0.526(10) calc B 1 R
H41C H 0.3769 0.6053 0.4267 0.089 Uiso 0.526(10) calc B 1 R
H41D H 0.3811 0.6705 0.4821 0.089 Uiso 0.474(10) calc B 2 R
H41E H 0.2868 0.6665 0.4425 0.089 Uiso 0.474(10) calc B 2 R
H41F H 0.3739 0.6175 0.4225 0.089 Uiso 0.474(10) calc B 2 R
C42 C 0.3015(16) 0.4807(14) 0.4962(8) 0.0593(15) Uani 0.526(10) d B 1 .
H42 H 0.3636 0.4648 0.4999 0.071 Uiso 0.526(10) calc B 1 R
C40 C 0.1830(13) 0.5919(13) 0.4638(8) 0.0593(15) Uani 0.526(10) d B 1 .
H40A H 0.1758 0.6491 0.4851 0.089 Uiso 0.526(10) calc B 1 GR
H40B H 0.1441 0.5434 0.4767 0.089 Uiso 0.526(10) calc B 1 GR
H40C H 0.1659 0.6035 0.4233 0.089 Uiso 0.526(10) calc B 1 GR
C40A C 0.3954(15) 0.4882(14) 0.5048(8) 0.0593(15) Uani 0.474(10) d B 2 .
H40D H 0.4276 0.4674 0.4734 0.089 Uiso 0.474(10) calc B 2 GR
H40E H 0.3725 0.4342 0.5237 0.089 Uiso 0.474(10) calc B 2 GR
H40F H 0.4367 0.5233 0.5320 0.089 Uiso 0.474(10) calc B 2 GR
C42A C 0.2315(17) 0.5193(16) 0.4874(9) 0.0593(15) Uani 0.474(10) d B 2 .
H42A H 0.1841 0.5599 0.4732 0.071 Uiso 0.474(10) calc B 2 R
N8A N 0.3198(14) 0.5476(15) 0.4827(8) 0.0593(15) Uani 0.474(10) d B 2 .
O12A O 0.2109(12) 0.4466(12) 0.5084(7) 0.0593(15) Uani 0.474(10) d B 2 .
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 0.0000 0.0000 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
O7 Re1 N1 75.22(16) . .
O7 Re1 N3 86.49(15) . .
N1 Re1 N3 83.33(17) . .
C3 Re1 O7 173.5(2) . .
C3 Re1 N1 98.5(2) . .
C3 Re1 N3 94.51(19) . .
C3 Re1 C1 85.3(2) . .
C3 Re1 C2 89.8(2) . .
C1 Re1 O7 93.6(2) . .
C1 Re1 N1 96.4(2) . .
C1 Re1 N3 179.6(2) . .
C1 Re1 C2 86.5(3) . .
C2 Re1 O7 96.5(2) . .
C2 Re1 N1 171.4(2) . .
C2 Re1 N3 93.8(2) . .
O8 Re2 N2 75.41(15) . .
O8 Re2 N4 81.04(15) . .
N2 Re2 N4 84.71(17) . .
C5 Re2 O8 171.7(2) . .
C5 Re2 N2 99.7(2) . .
C5 Re2 N4 91.8(2) . .
C5 Re2 C6 88.1(2) . .
C4 Re2 O8 99.1(2) . .
C4 Re2 N2 93.6(2) . .
C4 Re2 C5 87.8(3) . .
C4 Re2 N4 178.2(2) . .
C4 Re2 C6 88.6(2) . .
C6 Re2 O8 96.6(2) . .
C6 Re2 N2 172.0(2) . .
C6 Re2 N4 93.2(2) . .
C7 O7 Re1 116.2(3) . .
C10 O8 Re2 116.6(3) . .
C9 N2 Re2 116.3(4) . .
C9 N2 C17 119.3(5) . .
C17 N2 Re2 124.2(3) . .
C13 N1 Re1 123.6(4) . .
C12 N1 Re1 116.7(4) . .
C12 N1 C13 119.7(5) . .
C25 N3 Re1 121.6(4) . .
C21 N3 Re1 121.9(4) . .
C21 N3 C25 116.5(5) . .
O3 C3 Re1 175.9(5) . .
O8 C10 C9 116.7(5) . .
O8 C10 C11 123.2(5) . .
C11 C10 C9 120.0(5) . .
O5 C5 Re2 178.0(6) . .
C30 N4 Re2 122.1(4) . .
C30 N4 C27 117.2(5) . .
C27 N4 Re2 120.6(4) . .
O1 C1 Re1 176.7(6) . .
O4 C4 Re2 176.6(6) . .
N2 C9 C10 114.3(5) . .
N2 C9 C8 125.6(5) . .
C8 C9 C10 120.1(5) . .
O6 C6 Re2 178.2(5) . .
C23 C24 C25 119.9(5) . .
C10 C11 C12 119.9(5) . .
C21 C22 C23 119.2(5) . .
N3 C25 C24 122.9(5) . .
O7 C7 C12 117.2(5) . .
O7 C7 C8 122.8(5) . .
C8 C7 C12 120.0(5) . .
N4 C30 C29 123.7(5) . .
N2 C17 C18 109.8(5) . .
N1 C13 C14 113.4(5) . .
C24 C23 C22 117.5(5) . .
C24 C23 C26 121.7(5) . .
C22 C23 C26 120.7(5) . .
C29 C26 C23 121.6(5) 3_656 .
C28 C26 C23 120.9(5) 3_656 .
C28 C26 C29 117.5(5) 3_656 3_656
N1 C12 C11 126.7(5) . .
N1 C12 C7 113.2(5) . .
C11 C12 C7 120.1(5) . .
C26 C29 C30 119.2(5) 3_656 .
N3 C21 C22 123.9(5) . .
C26 C28 C27 120.6(5) 3_656 .
N4 C27 C28 121.8(5) . .
C36 N6 C35 121.1(6) . .
C36 N6 C34 120.9(7) . .
C35 N6 C34 118.0(7) . .
C7 C8 C9 119.9(5) . .
O2 C2 Re1 176.9(5) . .
C15 C14 C13 112.7(5) . .
C19 C18 C17 112.6(6) . .
C38 N7 C37 117.2(8) . .
C39 N7 C37 118.8(9) . .
C39 N7 C38 123.8(9) . .
C18 C19 C20 111.1(6) . .
O10 C36 N6 124.8(7) . .
C16 C15 C14 115.0(7) . .
O9 C33 N5 120.1(13) . .
O11 C39 N7 117.9(11) . .
C33 N5 C32 125.1(12) . .
C31 N5 C33 112.7(13) . .
C31 N5 C32 122.2(13) . .
C42 N8 C41 125.1(19) . .
C42 N8 C40 122.1(19) . .
C40 N8 C41 112.8(15) . .
N8A C41 N8 26.1(10) . .
O12 C42 N8 125(2) . .
O12A C42A N8A 125(2) . .
C41 N8A C40A 116.5(17) . .
C42A N8A C41 123.7(19) . .
C42A N8A C40A 120(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 O7 2.116(4) .
Re1 N1 2.152(5) .
Re1 N3 2.223(4) .
Re1 C3 1.891(6) .
Re1 C1 1.906(6) .
Re1 C2 1.933(6) .
Re2 O8 2.119(4) .
Re2 N2 2.147(5) .
Re2 C5 1.921(6) .
Re2 N4 2.215(4) .
Re2 C4 1.905(6) .
Re2 C6 1.923(6) .
O7 C7 1.302(6) .
O8 C10 1.303(6) .
N2 C9 1.321(7) .
N2 C17 1.460(7) .
O5 C5 1.146(7) .
N1 C13 1.453(7) .
N1 C12 1.320(7) .
O6 C6 1.152(7) .
N3 C25 1.351(7) .
N3 C21 1.351(7) .
O3 C3 1.166(7) .
O2 C2 1.146(7) .
C10 C9 1.480(7) .
C10 C11 1.372(8) .
O4 C4 1.147(7) .
N4 C30 1.331(7) .
N4 C27 1.361(7) .
C1 O1 1.148(7) .
C9 C8 1.424(8) .
C24 C25 1.382(8) .
C24 C23 1.382(8) .
C11 C12 1.416(8) .
C22 C23 1.397(8) .
C22 C21 1.371(8) .
C7 C12 1.489(7) .
C7 C8 1.364(7) .
C30 C29 1.386(8) .
C17 C18 1.540(8) .
C13 C14 1.515(8) .
C23 C26 1.491(7) .
C26 C29 1.384(8) 3_656
C26 C28 1.379(8) 3_656
O10 C36 1.224(9) .
C29 C26 1.384(8) 3_656
C28 C26 1.380(8) 3_656
C28 C27 1.381(8) .
N6 C36 1.340(9) .
N6 C35 1.444(9) .
N6 C34 1.447(8) .
C14 C15 1.496(9) .
C18 C19 1.519(9) .
N7 C37 1.440(11) .
N7 C38 1.427(10) .
N7 C39 1.328(13) .
C19 C20 1.539(10) .
C15 C16 1.493(10) .
O11 C39 1.286(14) .
C33 O9 1.372(12) .
C33 N5 1.47(2) .
C31 N5 1.368(19) .
N5 C32 1.50(2) .
O12 C42 1.22(2) .
N8 C41 1.47(2) .
N8 C42 1.29(3) .
N8 C40 1.45(3) .
C41 N8A 1.41(2) .
C40A N8A 1.43(3) .
C42A N8A 1.37(3) .
C42A O12A 1.19(2) .
