#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:48:22 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127298.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_7127298
loop_
_publ_author_name
'Sasaki, Kenta'
'Yamate, Hitomi'
'Yoshino, Haruka'
'Miura, Hiroki'
'Shimoda, Yuushi'
'Miyata, Kiyoshi'
'Onda, Ken'
'Ohtani, Ryo'
'Ohba, Masaaki'
_publ_section_title
;
 Vapor switching of the luminescence mechanism in a Re(V) complex.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12961
_journal_page_last               12964
_journal_paper_doi               10.1039/d0cc05462c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C2 H6 O), 2(C24 H20 P), C10 H4 N7 Re'
_chemical_formula_sum            'C62 H56 N7 O2 P2 Re'
_chemical_formula_weight         1179.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc25g9pn
_audit_creation_date             2020-01-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.2230(10)
_cell_angle_beta                 90.4280(10)
_cell_angle_gamma                106.9900(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6167(10)
_cell_length_b                   14.0119(10)
_cell_length_c                   15.9593(11)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.53
_cell_volume                     2731.5(3)
_computing_cell_refinement       'SAINT v8.34A (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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33284
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.162
_diffrn_reflns_theta_min         1.360
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0845 before and 0.0340 after correction.
The Ratio of minimum to maximum transmission is 0.7908.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         13381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+1.1607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12392
_reflns_number_total             13381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc05462c2.cif
_cod_data_source_block           191030_re_4cypy_etoh_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 7127296--7127298.cif.'
_cod_database_code               7127298
_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. 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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C59(H59a,H59b), C61(H61a,H61b)
2.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C9(H5), C8(H6), C6(H8), C5(H9)
2.c Idealised Me refined as rotating group:
 C60(H60a,H60b,H60c), C62(H62a,H62b,H62c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_olex2_submission_original_sample_id '1 + EtOH'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.53188(13) 0.82602(13) 0.04543(11) 0.0259(4) Uani 1 1 d . . . . .
H1 H 0.495257 0.810042 0.082372 0.039 Uiso 1 1 calc GR . . . .
C59 C 0.53220(19) 0.7320(2) -0.02455(16) 0.0253(5) Uani 1 1 d . . . . .
H59A H 0.578148 0.751274 -0.066572 0.030 Uiso 1 1 calc R . . . .
H59B H 0.463165 0.696051 -0.056189 0.030 Uiso 1 1 calc R . . . .
C60 C 0.5663(2) 0.6567(2) 0.00895(18) 0.0302(6) Uani 1 1 d . . . . .
H60A H 0.634408 0.691983 0.040689 0.045 Uiso 1 1 calc GR . . . .
H60B H 0.567099 0.595564 -0.040780 0.045 Uiso 1 1 calc GR . . . .
H60C H 0.519069 0.634523 0.048282 0.045 Uiso 1 1 calc GR . . . .
O2 O 0.56251(17) 0.82712(16) 0.68030(14) 0.0399(5) Uani 1 1 d . . . . .
H2 H 0.588200 0.869743 0.655444 0.060 Uiso 1 1 calc GR . . . .
C61 C 0.5120(2) 0.8741(2) 0.7511(2) 0.0436(7) Uani 1 1 d . . . . .
H61A H 0.465076 0.818528 0.768139 0.052 Uiso 1 1 calc R . . . .
H61B H 0.470892 0.909759 0.730367 0.052 Uiso 1 1 calc R . . . .
C62 C 0.5827(3) 0.9516(3) 0.8305(2) 0.0619(11) Uani 1 1 d . . . . .
H62A H 0.625278 1.010308 0.815655 0.093 Uiso 1 1 calc GR . . . .
H62B H 0.625614 0.917820 0.850210 0.093 Uiso 1 1 calc GR . . . .
H62C H 0.543051 0.977081 0.877461 0.093 Uiso 1 1 calc GR . . . .
P2 P 0.26078(4) 0.43708(4) 0.72439(4) 0.01297(10) Uani 1 1 d . . . . .
C35 C 0.39919(16) 0.46879(17) 0.73393(14) 0.0162(4) Uani 1 1 d . . . . .
C36 C 0.46168(17) 0.56087(18) 0.72148(15) 0.0200(4) Uani 1 1 d . . . . .
H36 H 0.431891 0.603372 0.702763 0.024 Uiso 1 1 calc R . . . .
C37 C 0.56835(18) 0.5884(2) 0.73722(16) 0.0256(5) Uani 1 1 d . . . . .
H37 H 0.610066 0.650126 0.729934 0.031 Uiso 1 1 calc R . . . .
C38 C 0.61290(18) 0.5246(2) 0.76362(16) 0.0276(5) Uani 1 1 d . . . . .
H38 H 0.684462 0.543868 0.774282 0.033 Uiso 1 1 calc R . . . .
C39 C 0.55176(19) 0.4322(2) 0.77435(15) 0.0262(5) Uani 1 1 d . . . . .
H39 H 0.582232 0.389058 0.791375 0.031 Uiso 1 1 calc R . . . .
C40 C 0.44431(18) 0.40397(19) 0.75957(15) 0.0201(4) Uani 1 1 d . . . . .
H40 H 0.402994 0.342027 0.766821 0.024 Uiso 1 1 calc R . . . .
C41 C 0.28527(17) 0.49912(17) 0.91033(14) 0.0170(4) Uani 1 1 d . . . . .
H41 H 0.348876 0.486868 0.905179 0.020 Uiso 1 1 calc R . . . .
C42 C 0.25374(18) 0.53638(18) 0.99383(15) 0.0204(5) Uani 1 1 d . . . . .
H42 H 0.296243 0.549056 1.044750 0.024 Uiso 1 1 calc R . . . .
C43 C 0.15918(18) 0.55491(18) 1.00192(15) 0.0214(5) Uani 1 1 d . . . . .
H43 H 0.138852 0.581149 1.058223 0.026 Uiso 1 1 calc R . . . .
C44 C 0.09451(18) 0.53426(18) 0.92576(15) 0.0209(5) Uani 1 1 d . . . . .
H44 H 0.030583 0.545711 0.931450 0.025 Uiso 1 1 calc R . . . .
C45 C 0.12469(17) 0.49684(17) 0.84171(15) 0.0175(4) Uani 1 1 d . . . . .
H45 H 0.081324 0.483030 0.790969 0.021 Uiso 1 1 calc R . . . .
C46 C 0.22137(16) 0.47989(16) 0.83371(14) 0.0140(4) Uani 1 1 d . . . . .
C47 C 0.20312(16) 0.29709(17) 0.66875(14) 0.0154(4) Uani 1 1 d . . . . .
C48 C 0.11254(17) 0.24131(17) 0.69356(14) 0.0169(4) Uani 1 1 d . . . . .
H48 H 0.082729 0.275768 0.741792 0.020 Uiso 1 1 calc R . . . .
C49 C 0.06707(18) 0.13375(18) 0.64568(16) 0.0216(5) Uani 1 1 d . . . . .
H49 H 0.006373 0.096092 0.661765 0.026 Uiso 1 1 calc R . . . .
C50 C 0.11148(19) 0.08248(19) 0.57440(16) 0.0242(5) Uani 1 1 d . . . . .
H50 H 0.081300 0.010089 0.543517 0.029 Uiso 1 1 calc R . . . .
C51 C 0.2005(2) 0.1378(2) 0.54847(18) 0.0308(6) Uani 1 1 d . . . . .
H51 H 0.229514 0.102988 0.499811 0.037 Uiso 1 1 calc R . . . .
C52 C 0.24617(19) 0.2450(2) 0.59505(16) 0.0257(5) Uani 1 1 d . . . . .
H52 H 0.305674 0.282525 0.577381 0.031 Uiso 1 1 calc R . . . .
C53 C 0.21907(16) 0.50847(17) 0.66407(14) 0.0149(4) Uani 1 1 d . . . . .
C54 C 0.24222(17) 0.61890(18) 0.70468(15) 0.0194(4) Uani 1 1 d . . . . .
H54 H 0.279545 0.653913 0.761034 0.023 Uiso 1 1 calc R . . . .
C55 C 0.20882(19) 0.67522(19) 0.65984(16) 0.0239(5) Uani 1 1 d . . . . .
H55 H 0.224994 0.748689 0.685662 0.029 Uiso 1 1 calc R . . . .
C56 C 0.15149(19) 0.6226(2) 0.57677(16) 0.0253(5) Uani 1 1 d . . . . .
H56 H 0.128733 0.660746 0.547208 0.030 Uiso 1 1 calc R . . . .
C57 C 0.12795(18) 0.5136(2) 0.53765(16) 0.0243(5) Uani 1 1 d . . . . .
H57 H 0.089022 0.478849 0.481970 0.029 Uiso 1 1 calc R . . . .
C58 C 0.16181(16) 0.45546(18) 0.58057(15) 0.0183(4) Uani 1 1 d . . . . .
H58 H 0.146383 0.382166 0.553833 0.022 Uiso 1 1 calc R . . . .
P1 P 0.86480(4) 1.03271(4) 0.16607(3) 0.01299(10) Uani 1 1 d . . . . .
C11 C 0.81542(17) 1.10191(17) 0.10849(14) 0.0162(4) Uani 1 1 d . . . . .
C12 C 0.87726(18) 1.14643(18) 0.05276(16) 0.0223(5) Uani 1 1 d . . . . .
H12 H 0.945695 1.147046 0.051207 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8360(2) 1.1895(2) -0.00005(17) 0.0282(5) Uani 1 1 d . . . . .
H13 H 0.876687 1.218853 -0.037454 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7343(2) 1.18900(19) 0.00282(17) 0.0276(5) Uani 1 1 d . . . . .
H14 H 0.707125 1.218699 -0.032291 0.033 Uiso 1 1 calc R . . . .
C15 C 0.67281(19) 1.1447(2) 0.05749(17) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.604386 1.144163 0.058590 0.033 Uiso 1 1 calc R . . . .
C16 C 0.71281(17) 1.10092(18) 0.11067(15) 0.0200(4) Uani 1 1 d . . . . .
H16 H 0.671512 1.071167 0.147507 0.024 Uiso 1 1 calc R . . . .
C17 C 0.99466(16) 1.11004(18) 0.21620(14) 0.0181(4) Uani 1 1 d . . . . .
C18 C 1.06739(19) 1.0610(2) 0.22626(19) 0.0322(6) Uani 1 1 d . . . . .
H18 H 1.052888 0.987753 0.199825 0.039 Uiso 1 1 calc R . . . .
C19 C 1.1620(2) 1.1237(3) 0.2766(2) 0.0506(9) Uani 1 1 d . . . . .
H19 H 1.210806 1.091888 0.284492 0.061 Uiso 1 1 calc R . . . .
C20 C 1.1841(2) 1.2315(3) 0.3146(2) 0.0529(10) Uani 1 1 d . . . . .
H20 H 1.247070 1.271994 0.349315 0.064 Uiso 1 1 calc R . . . .
C21 C 1.1144(2) 1.2806(3) 0.30218(18) 0.0447(8) Uani 1 1 d . . . . .
H21 H 1.131126 1.354260 0.326796 0.054 Uiso 1 1 calc R . . . .
C22 C 1.0184(2) 1.2203(2) 0.25264(17) 0.0301(6) Uani 1 1 d . . . . .
H22 H 0.970857 1.253172 0.244055 0.036 Uiso 1 1 calc R . . . .
C23 C 0.85917(16) 0.90551(16) 0.08594(14) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.83014(17) 0.88098(17) -0.00453(14) 0.0179(4) Uani 1 1 d . . . . .
H24 H 0.812206 0.929891 -0.024122 0.021 Uiso 1 1 calc R . . . .
C25 C 0.82823(18) 0.78264(19) -0.06528(15) 0.0221(5) Uani 1 1 d . . . . .
H25 H 0.808605 0.765823 -0.125644 0.026 Uiso 1 1 calc R . . . .
C26 C 0.85536(19) 0.70949(18) -0.03653(16) 0.0242(5) Uani 1 1 d . . . . .
H26 H 0.854728 0.644334 -0.077629 0.029 Uiso 1 1 calc R . . . .
C27 C 0.8834(2) 0.73364(18) 0.05346(17) 0.0254(5) Uani 1 1 d . . . . .
H27 H 0.901702 0.684688 0.072715 0.030 Uiso 1 1 calc R . . . .
C28 C 0.88414(19) 0.83075(18) 0.11495(16) 0.0227(5) Uani 1 1 d . . . . .
H28 H 0.901296 0.846066 0.175488 0.027 Uiso 1 1 calc R . . . .
C29 C 0.78585(16) 1.01295(16) 0.25207(14) 0.0143(4) Uani 1 1 d . . . . .
C30 C 0.81414(17) 1.08202(16) 0.34081(14) 0.0153(4) Uani 1 1 d . . . . .
H30 H 0.878327 1.134252 0.357531 0.018 Uiso 1 1 calc R . . . .
C31 C 0.74562(18) 1.07186(18) 0.40350(15) 0.0198(4) Uani 1 1 d . . . . .
H31 H 0.763758 1.117693 0.462469 0.024 Uiso 1 1 calc R . . . .
C32 C 0.65045(19) 0.99385(19) 0.37870(16) 0.0232(5) Uani 1 1 d . . . . .
H32 H 0.604564 0.988085 0.420976 0.028 Uiso 1 1 calc R . . . .
C33 C 0.62283(19) 0.9240(2) 0.29114(16) 0.0250(5) Uani 1 1 d . . . . .
H33 H 0.558938 0.871300 0.275108 0.030 Uiso 1 1 calc R . . . .
C34 C 0.69036(17) 0.93292(18) 0.22775(15) 0.0202(5) Uani 1 1 d . . . . .
H34 H 0.672262 0.885832 0.169190 0.024 Uiso 1 1 calc R . . . .
Re1 Re 0.19317(2) 0.75876(2) 0.28338(2) 0.01501(3) Uani 1 1 d . . . . .
C1 C 0.27598(17) 0.91945(18) 0.35552(14) 0.0179(4) Uani 1 1 d . . . . .
N1 N 0.11078(15) 0.77601(17) 0.21701(13) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.31834(17) 0.76162(18) 0.20664(14) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.32628(16) 1.00650(16) 0.39054(14) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.38770(15) 0.76430(16) 0.16606(13) 0.0227(4) Uani 1 1 d . . . . .
C3 C 0.14911(18) 0.5912(2) 0.23594(15) 0.0225(5) Uani 1 1 d . . . . .
N4 N 0.12692(18) 0.49949(18) 0.21215(15) 0.0329(5) Uani 1 1 d . . . . .
C4 C 0.10490(17) 0.74703(18) 0.38953(15) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.41560(16) 0.79425(17) 0.41205(14) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.434803 0.857329 0.399950 0.021 Uiso 1 1 calc R . . . .
N5 N 0.05995(15) 0.73909(18) 0.44929(14) 0.0256(4) Uani 1 1 d . . . . .
N6 N 0.31775(13) 0.72910(14) 0.38551(11) 0.0151(3) Uani 1 1 d . . . . .
C6 C 0.48884(17) 0.77200(18) 0.45636(15) 0.0188(4) Uani 1 1 d . . . . .
H6 H 0.555468 0.819379 0.474403 0.023 Uiso 1 1 calc R . . . .
N7 N 0.59857(16) 0.61512(16) 0.53457(14) 0.0260(4) Uani 1 1 d . . . . .
C7 C 0.46044(17) 0.67696(18) 0.47331(14) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.35935(17) 0.61088(18) 0.45002(14) 0.0179(4) Uani 1 1 d . . . . .
H8 H 0.337829 0.548474 0.463063 0.021 Uiso 1 1 calc R . . . .
C9 C 0.29089(17) 0.64054(18) 0.40654(14) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.222694 0.596548 0.391182 0.022 Uiso 1 1 calc R . . . .
C10 C 0.53673(17) 0.64420(18) 0.51072(15) 0.0198(4) Uani 1 1 d . . . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
_geom_angle_publ_flag
C59 O1 H1 109.5 . . ?
O1 C59 H59A 109.1 . . ?
O1 C59 H59B 109.1 . . ?
O1 C59 C60 112.6(2) . . ?
H59A C59 H59B 107.8 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O2 H2 109.5 . . ?
O2 C61 H61A 108.8 . . ?
O2 C61 H61B 108.8 . . ?
O2 C61 C62 113.9(3) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 P2 C35 109.01(10) . . ?
C46 P2 C53 106.29(10) . . ?
C47 P2 C35 109.30(10) . . ?
C47 P2 C46 111.36(10) . . ?
C47 P2 C53 110.03(10) . . ?
C53 P2 C35 110.82(10) . . ?
C36 C35 P2 120.88(16) . . ?
C40 C35 P2 119.08(17) . . ?
C40 C35 C36 119.9(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 119.8(2) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C46 119.9(2) . . ?
C46 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(2) . . ?
C46 C45 H45 120.3 . . ?
C41 C46 P2 121.70(16) . . ?
C41 C46 C45 119.87(19) . . ?
C45 C46 P2 118.41(16) . . ?
C48 C47 P2 121.11(17) . . ?
C48 C47 C52 119.8(2) . . ?
C52 C47 P2 118.93(17) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(2) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(2) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(2) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.1(2) . . ?
C51 C52 H52 119.9 . . ?
C54 C53 P2 118.34(16) . . ?
C58 C53 P2 120.95(16) . . ?
C58 C53 C54 120.67(19) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.2(2) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.7(2) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 120.5 . . ?
C57 C58 C53 119.0(2) . . ?
C57 C58 H58 120.5 . . ?
C11 P1 C17 109.51(10) . . ?
C11 P1 C23 107.51(10) . . ?
C11 P1 C29 109.68(10) . . ?
C17 P1 C23 111.82(10) . . ?
C29 P1 C17 108.98(10) . . ?
C29 P1 C23 109.30(10) . . ?
C12 C11 P1 119.03(17) . . ?
C16 C11 P1 120.44(17) . . ?
C16 C11 C12 120.1(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.5(2) . . ?
C15 C16 H16 120.3 . . ?
C18 C17 P1 121.01(19) . . ?
C22 C17 P1 118.27(18) . . ?
C22 C17 C18 120.4(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 119.2(3) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 P1 120.66(16) . . ?
C24 C23 C28 119.9(2) . . ?
C28 C23 P1 119.48(17) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 P1 121.07(16) . . ?
C34 C29 P1 118.61(16) . . ?
C34 C29 C30 120.1(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.7(2) . . ?
C33 C34 H34 120.1 . . ?
C1 Re1 N6 81.52(7) . . ?
N1 Re1 C1 99.37(9) . . ?
N1 Re1 C2 99.86(9) . . ?
N1 Re1 C3 99.71(10) . . ?
N1 Re1 C4 100.59(9) . . ?
N1 Re1 N6 178.99(8) . . ?
C2 Re1 C1 85.41(8) . . ?
C2 Re1 C3 89.30(9) . . ?
C2 Re1 C4 159.54(8) . . ?
C2 Re1 N6 80.67(7) . . ?
C3 Re1 C1 160.80(8) . . ?
C3 Re1 N6 79.42(7) . . ?
C4 Re1 C1 91.64(8) . . ?
C4 Re1 C3 86.90(9) . . ?
C4 Re1 N6 78.87(7) . . ?
N2 C1 Re1 175.1(2) . . ?
N3 C2 Re1 178.8(2) . . ?
N4 C3 Re1 177.9(2) . . ?
N5 C4 Re1 176.79(19) . . ?
N6 C5 H5 118.4 . . ?
N6 C5 C6 123.2(2) . . ?
C6 C5 H5 118.4 . . ?
C5 N6 Re1 122.08(14) . . ?
C9 N6 Re1 120.25(13) . . ?
C9 N6 C5 117.27(18) . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.3(2) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C10 120.6(2) . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 C10 119.8(2) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.0(2) . . ?
C9 C8 H8 121.0 . . ?
N6 C9 C8 123.6(2) . . ?
N6 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
N7 C10 C7 175.4(3) . . ?
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
O1 H1 0.8200 . ?
O1 C59 1.420(3) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.506(4) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O2 H2 0.8200 . ?
O2 C61 1.403(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.476(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
P2 C35 1.798(2) . ?
P2 C46 1.790(2) . ?
P2 C47 1.787(2) . ?
P2 C53 1.791(2) . ?
C35 C36 1.399(3) . ?
C35 C40 1.392(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.396(3) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.383(3) . ?
C41 C46 1.398(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.393(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.404(3) . ?
C47 C48 1.392(3) . ?
C47 C52 1.398(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.388(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(3) . ?
C52 H52 0.9300 . ?
C53 C54 1.402(3) . ?
C53 C58 1.389(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.385(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.381(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.389(3) . ?
C58 H58 0.9300 . ?
P1 C11 1.788(2) . ?
P1 C17 1.797(2) . ?
P1 C23 1.799(2) . ?
P1 C29 1.793(2) . ?
C11 C12 1.400(3) . ?
C11 C16 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(3) . ?
C17 C22 1.394(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(3) . ?
C23 C28 1.397(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.401(3) . ?
C29 C34 1.397(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
Re1 C1 2.111(2) . ?
Re1 N1 1.6577(19) . ?
Re1 C2 2.105(2) . ?
Re1 C3 2.109(2) . ?
Re1 C4 2.107(2) . ?
Re1 N6 2.5542(17) . ?
C1 N2 1.152(3) . ?
C2 N3 1.148(3) . ?
C3 N4 1.156(3) . ?
C4 N5 1.156(3) . ?
C5 H5 0.9300 . ?
C5 N6 1.347(3) . ?
C5 C6 1.381(3) . ?
N6 C9 1.341(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(3) . ?
N7 C10 1.148(3) . ?
C7 C8 1.382(3) . ?
C7 C10 1.448(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9300 . ?
