# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16dlg2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1947424'
loop_
_audit_author_name
_audit_author_address
'Dumisani Kama'
;University of the Free State, Chemistry Department
South Africa
;
_audit_update_record             
;
2019-08-16 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_audit_creation_date             2019-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H7 N O8 Re, C14 H8 N O8 Re, 2(H2 O)'
_chemical_formula_sum            'C28 H19 N2 O18 Re2'
_chemical_formula_weight         1043.85
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.848(2)
_cell_length_b                   11.667(3)
_cell_length_c                   19.101(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.373(5)
_cell_angle_gamma                90
_cell_volume                     6104.5(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      3.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.015
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.7530.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.526
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55766
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.487
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6594
_reflns_number_total             7356
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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    ?
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+21.9010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B), O1(H1A,H1B)
2.b Rotating group:
 O08A(H08E,H08F), O08B(H08A,H08C)
2.c Aromatic/amide H refined with riding coordinates:
 C05A(H05A), C05B(H05B), C06A(H06C), C06B(H06B), C07A(H07A), C07B(H07B),
 C08A(H08D), C08B(H08B), C12A(H12A), C12B(H12B)
2.d Idealised tetrahedral OH refined as rotating group:
 O06B(H06A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C01A C 0.64174(14) -0.1526(3) 0.10764(18) 0.0185(7) Uani 1 1 d . . . . .
C01B C 0.64064(14) 0.1040(3) 0.34130(19) 0.0228(8) Uani 1 1 d . . . . .
C02A C 0.69102(16) 0.0177(3) 0.1673(2) 0.0230(8) Uani 1 1 d . . . . .
C02B C 0.65779(15) 0.2853(3) 0.41917(19) 0.0200(7) Uani 1 1 d . . . . .
C03A C 0.69401(14) -0.0275(3) 0.03088(19) 0.0205(7) Uani 1 1 d . . . . .
C03B C 0.70365(15) 0.2593(3) 0.31102(19) 0.0201(7) Uani 1 1 d . . . . .
C04A C 0.65533(13) 0.2849(3) 0.07489(17) 0.0143(6) Uani 1 1 d . . . . .
C04B C 0.63772(12) 0.5426(3) 0.31472(17) 0.0144(7) Uani 1 1 d . . . . .
C05A C 0.70021(14) 0.2752(3) 0.12196(18) 0.0185(7) Uani 1 1 d . . . . .
H05A H 0.714027 0.201625 0.133504 0.022 Uiso 1 1 calc R . . . .
C05B C 0.67659(13) 0.5402(3) 0.37315(18) 0.0164(7) Uani 1 1 d . . . . .
H05B H 0.691962 0.469446 0.388154 0.020 Uiso 1 1 calc R . . . .
C06A C 0.72405(15) 0.3709(3) 0.15117(19) 0.0236(8) Uani 1 1 d . . . . .
H06C H 0.754239 0.363217 0.183122 0.028 Uiso 1 1 calc R . . . .
C06B C 0.69241(14) 0.6392(3) 0.40854(18) 0.0194(7) Uani 1 1 d . . . . .
H06B H 0.718487 0.636666 0.448141 0.023 Uiso 1 1 calc R . . . .
C07A C 0.70452(15) 0.4807(3) 0.1346(2) 0.0240(8) Uani 1 1 d . . . . .
H07A H 0.721319 0.546343 0.155819 0.029 Uiso 1 1 calc R . . . .
C07B C 0.67022(14) 0.7445(3) 0.3865(2) 0.0207(8) Uani 1 1 d . . . . .
H07B H 0.681175 0.812534 0.411703 0.025 Uiso 1 1 calc R . . . .
C08A C 0.66152(16) 0.4933(3) 0.08807(19) 0.0219(8) Uani 1 1 d . . . . .
H08D H 0.648615 0.567861 0.077169 0.026 Uiso 1 1 calc R . . . .
C08B C 0.63304(14) 0.7501(3) 0.3291(2) 0.0203(8) Uani 1 1 d . . . . .
H08B H 0.618685 0.822039 0.314558 0.024 Uiso 1 1 calc R . . . .
C09A C 0.63586(13) 0.3961(3) 0.05577(16) 0.0137(6) Uani 1 1 d . . . . .
C09B C 0.61555(13) 0.6487(3) 0.29095(17) 0.0148(7) Uani 1 1 d . . . . .
C10A C 0.59334(13) 0.4042(3) 0.00345(17) 0.0150(7) Uani 1 1 d . . . . .
C10B C 0.57650(13) 0.6474(3) 0.23158(17) 0.0153(7) Uani 1 1 d . . . . .
C11A C 0.57038(14) 0.5161(3) -0.02372(19) 0.0184(7) Uani 1 1 d . . . . .
C11B C 0.55050(15) 0.7556(3) 0.20241(19) 0.0196(7) Uani 1 1 d . . . . .
C12A C 0.57252(13) 0.3064(3) -0.02754(17) 0.0162(7) Uani 1 1 d . . . . .
H12A H 0.545039 0.310883 -0.064958 0.019 Uiso 1 1 calc R . . . .
C12B C 0.56292(13) 0.5455(3) 0.19767(17) 0.0164(7) Uani 1 1 d . . . . .
H12B H 0.537575 0.543621 0.157084 0.020 Uiso 1 1 calc R . . . .
C13A C 0.59176(13) 0.1995(3) -0.00404(16) 0.0143(6) Uani 1 1 d . . . . .
C13B C 0.58683(13) 0.4446(3) 0.22359(16) 0.0132(6) Uani 1 1 d . . . . .
C14A C 0.56878(13) 0.0903(3) -0.03724(17) 0.0166(7) Uani 1 1 d . . . . .
C14B C 0.57410(13) 0.3318(3) 0.18509(17) 0.0146(7) Uani 1 1 d . . . . .
N1A N 0.63115(10) 0.1871(2) 0.04646(14) 0.0128(5) Uani 1 1 d . . . . .
N1B N 0.62197(11) 0.4411(2) 0.28130(14) 0.0132(5) Uani 1 1 d . . . . .
O01A O 0.64127(12) -0.2472(2) 0.12389(16) 0.0280(6) Uani 1 1 d . . . . .
O01B O 0.64365(14) 0.0088(2) 0.35488(18) 0.0412(9) Uani 1 1 d . . . . .
O02A O 0.71951(13) 0.0223(2) 0.21901(15) 0.0385(8) Uani 1 1 d . . . . .
O02B O 0.67014(12) 0.2958(2) 0.47993(14) 0.0322(7) Uani 1 1 d . . . . .
O03A O 0.72482(11) -0.0474(3) 0.00076(16) 0.0331(7) Uani 1 1 d . . . . .
O03B O 0.74480(11) 0.2563(2) 0.30928(16) 0.0309(7) Uani 1 1 d . . . . .
O04A O 0.58483(10) -0.00290(18) -0.00690(13) 0.0168(5) Uani 1 1 d . . . . .
O04B O 0.60165(10) 0.24591(19) 0.21081(12) 0.0168(5) Uani 1 1 d . . . . .
O05A O 0.53742(10) 0.0955(2) -0.09199(13) 0.0227(6) Uani 1 1 d . . . . .
O05B O 0.54175(9) 0.3266(2) 0.13295(12) 0.0198(5) Uani 1 1 d . . . . .
O06A O 0.55926(10) 0.5331(2) -0.08732(13) 0.0228(6) Uani 1 1 d . . . . .
O06B O 0.50674(12) 0.7334(2) 0.16640(17) 0.0358(8) Uani 1 1 d . . . . .
H06A H 0.495949 0.791404 0.142579 0.054 Uiso 1 1 calc GR . . . .
O07A O 0.56366(11) 0.5890(2) 0.02579(13) 0.0259(6) Uani 1 1 d . . . . .
O07B O 0.56756(10) 0.8516(2) 0.21045(14) 0.0256(6) Uani 1 1 d . . . . .
O08A O 0.58280(10) 0.0539(2) 0.13744(13) 0.0219(5) Uani 1 1 d . . . . .
H08E H 0.578008 0.000604 0.166897 0.033 Uiso 1 1 d GR . . . .
H08F H 0.555719 0.056251 0.107108 0.033 Uiso 1 1 d GR . . . .
O08B O 0.55915(10) 0.2843(2) 0.32448(13) 0.0197(5) Uani 1 1 d . . . . .
H08A H 0.555457 0.326936 0.360384 0.030 Uiso 1 1 d GR . . . .
H08C H 0.546605 0.218956 0.333719 0.030 Uiso 1 1 d GR . . . .
Re1A Re 0.64324(2) 0.00626(2) 0.08300(2) 0.01289(4) Uani 1 1 d . . . . .
Re1B Re 0.63651(2) 0.26413(2) 0.31974(2) 0.01391(4) Uani 1 1 d . . . . .
O10 O 0.52588(11) -0.2161(2) -0.02247(16) 0.0278(6) Uani 1 1 d . . . . .
H10A H 0.544257 -0.273843 -0.010902 0.042 Uiso 1 1 d G . . . .
H10B H 0.545260 -0.159237 -0.017679 0.042 Uiso 1 1 d G . . . .
O1 O 0.51297(12) 0.0904(2) 0.32393(18) 0.0391(8) Uani 1 1 d . . . . .
H1A H 0.513176 0.068316 0.281540 0.059 Uiso 1 1 d G . . . .
H1B H 0.525302 0.034762 0.349819 0.059 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C01A O01A 1.147(4) . ?
C01A Re1A 1.915(3) . ?
C01B O01B 1.140(4) . ?
C01B Re1B 1.912(4) . ?
C02A O02A 1.152(5) . ?
C02A Re1A 1.900(4) . ?
C02B O02B 1.156(4) . ?
C02B Re1B 1.901(4) . ?
C03A O03A 1.140(5) . ?
C03A Re1A 1.911(4) . ?
C03B O03B 1.153(5) . ?
C03B Re1B 1.908(4) . ?
C04A C05A 1.407(5) . ?
C04A C09A 1.429(4) . ?
C04A N1A 1.385(4) . ?
C04B C05B 1.408(5) . ?
C04B C09B 1.422(5) . ?
C04B N1B 1.378(4) . ?
C05A H05A 0.9500 . ?
C05A C06A 1.366(5) . ?
C05B H05B 0.9500 . ?
C05B C06B 1.371(5) . ?
C06A H06C 0.9500 . ?
C06A C07A 1.405(5) . ?
C06B H06B 0.9500 . ?
C06B C07B 1.405(5) . ?
C07A H07A 0.9500 . ?
C07A C08A 1.364(6) . ?
C07B H07B 0.9500 . ?
C07B C08B 1.366(5) . ?
C08A H08D 0.9500 . ?
C08A C09A 1.420(5) . ?
C08B H08B 0.9500 . ?
C08B C09B 1.428(5) . ?
C09A C10A 1.408(5) . ?
C09B C10B 1.423(5) . ?
C10A C11A 1.504(5) . ?
C10A C12A 1.366(5) . ?
C10B C11B 1.510(5) . ?
C10B C12B 1.374(5) . ?
C11A O06A 1.215(4) . ?
C11A O07A 1.310(4) . ?
C11B O06B 1.313(5) . ?
C11B O07B 1.215(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.399(5) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.399(5) . ?
C13A C14A 1.513(4) . ?
C13A N1A 1.332(4) . ?
C13B C14B 1.518(4) . ?
C13B N1B 1.336(4) . ?
C14A O04A 1.275(4) . ?
C14A O05A 1.237(4) . ?
C14B O04B 1.303(4) . ?
C14B O05B 1.218(4) . ?
N1A Re1A 2.228(3) . ?
N1B Re1B 2.204(3) . ?
O04A Re1A 2.145(2) . ?
O04B Re1B 2.142(2) . ?
O06B H06A 0.8400 . ?
O08A H08E 0.8648 . ?
O08A H08F 0.8648 . ?
O08A Re1A 2.203(3) . ?
O08B H08A 0.8681 . ?
O08B H08C 0.8699 . ?
O08B Re1B 2.185(3) . ?
O10 H10A 0.8508 . ?
O10 H10B 0.8497 . ?
O1 H1A 0.8508 . ?
O1 H1B 0.8505 . ?

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
O01A C01A Re1A 178.5(3) . . ?
O01B C01B Re1B 179.1(4) . . ?
O02A C02A Re1A 178.3(4) . . ?
O02B C02B Re1B 178.4(3) . . ?
O03A C03A Re1A 178.9(3) . . ?
O03B C03B Re1B 176.7(3) . . ?
C05A C04A C09A 119.3(3) . . ?
N1A C04A C05A 119.8(3) . . ?
N1A C04A C09A 120.9(3) . . ?
C05B C04B C09B 119.9(3) . . ?
N1B C04B C05B 119.0(3) . . ?
N1B C04B C09B 121.1(3) . . ?
C04A C05A H05A 119.8 . . ?
C06A C05A C04A 120.4(3) . . ?
C06A C05A H05A 119.8 . . ?
C04B C05B H05B 119.8 . . ?
C06B C05B C04B 120.5(3) . . ?
C06B C05B H05B 119.8 . . ?
C05A C06A H06C 119.6 . . ?
C05A C06A C07A 120.9(4) . . ?
C07A C06A H06C 119.6 . . ?
C05B C06B H06B 119.9 . . ?
C05B C06B C07B 120.3(3) . . ?
C07B C06B H06B 119.9 . . ?
C06A C07A H07A 119.9 . . ?
C08A C07A C06A 120.3(3) . . ?
C08A C07A H07A 119.9 . . ?
C06B C07B H07B 119.6 . . ?
C08B C07B C06B 120.7(3) . . ?
C08B C07B H07B 119.6 . . ?
C07A C08A H08D 119.7 . . ?
C07A C08A C09A 120.7(3) . . ?
C09A C08A H08D 119.7 . . ?
C07B C08B H08B 119.7 . . ?
C07B C08B C09B 120.6(3) . . ?
C09B C08B H08B 119.7 . . ?
C08A C09A C04A 118.4(3) . . ?
C10A C09A C04A 118.3(3) . . ?
C10A C09A C08A 123.2(3) . . ?
C04B C09B C08B 118.0(3) . . ?
C04B C09B C10B 118.1(3) . . ?
C10B C09B C08B 123.9(3) . . ?
C09A C10A C11A 123.6(3) . . ?
C12A C10A C09A 119.2(3) . . ?
C12A C10A C11A 117.1(3) . . ?
C09B C10B C11B 122.1(3) . . ?
C12B C10B C09B 119.4(3) . . ?
C12B C10B C11B 118.4(3) . . ?
O06A C11A C10A 120.2(3) . . ?
O06A C11A O07A 124.9(3) . . ?
O07A C11A C10A 114.9(3) . . ?
O06B C11B C10B 111.5(3) . . ?
O07B C11B C10B 124.9(4) . . ?
O07B C11B O06B 123.5(3) . . ?
C10A C12A H12A 120.1 . . ?
C10A C12A C13A 119.9(3) . . ?
C13A C12A H12A 120.1 . . ?
C10B C12B H12B 120.4 . . ?
C10B C12B C13B 119.2(3) . . ?
C13B C12B H12B 120.4 . . ?
C12A C13A C14A 120.5(3) . . ?
N1A C13A C12A 123.2(3) . . ?
N1A C13A C14A 116.3(3) . . ?
C12B C13B C14B 120.2(3) . . ?
N1B C13B C12B 123.3(3) . . ?
N1B C13B C14B 116.5(3) . . ?
O04A C14A C13A 116.1(3) . . ?
O05A C14A C13A 119.6(3) . . ?
O05A C14A O04A 124.2(3) . . ?
O04B C14B C13B 114.4(3) . . ?
O05B C14B C13B 120.9(3) . . ?
O05B C14B O04B 124.7(3) . . ?
C04A N1A Re1A 128.4(2) . . ?
C13A N1A C04A 118.2(3) . . ?
C13A N1A Re1A 112.8(2) . . ?
C04B N1B Re1B 128.8(2) . . ?
C13B N1B C04B 118.7(3) . . ?
C13B N1B Re1B 111.5(2) . . ?
C14A O04A Re1A 118.3(2) . . ?
C14B O04B Re1B 115.03(19) . . ?
C11B O06B H06A 109.5 . . ?
H08E O08A H08F 103.9 . . ?
Re1A O08A H08E 110.3 . . ?
Re1A O08A H08F 109.9 . . ?
H08A O08B H08C 103.5 . . ?
Re1B O08B H08A 110.6 . . ?
Re1B O08B H08C 110.4 . . ?
C01A Re1A N1A 169.95(13) . . ?
C01A Re1A O04A 95.83(12) . . ?
C01A Re1A O08A 94.35(12) . . ?
C02A Re1A C01A 84.42(15) . . ?
C02A Re1A C03A 89.15(17) . . ?
C02A Re1A N1A 104.01(12) . . ?
C02A Re1A O04A 175.21(14) . . ?
C02A Re1A O08A 93.46(14) . . ?
C03A Re1A C01A 88.82(15) . . ?
C03A Re1A N1A 96.67(13) . . ?
C03A Re1A O04A 95.64(13) . . ?
C03A Re1A O08A 176.08(13) . . ?
O04A Re1A N1A 75.31(9) . . ?
O04A Re1A O08A 81.76(10) . . ?
O08A Re1A N1A 79.86(9) . . ?
C01B Re1B N1B 170.85(13) . . ?
C01B Re1B O04B 96.40(12) . . ?
C01B Re1B O08B 96.77(14) . . ?
C02B Re1B C01B 85.18(15) . . ?
C02B Re1B C03B 87.53(16) . . ?
C02B Re1B N1B 102.51(12) . . ?
C02B Re1B O04B 171.28(14) . . ?
C02B Re1B O08B 94.41(13) . . ?
C03B Re1B C01B 88.18(16) . . ?
C03B Re1B N1B 97.03(13) . . ?
C03B Re1B O04B 101.08(13) . . ?
C03B Re1B O08B 174.81(12) . . ?
O04B Re1B N1B 75.26(9) . . ?
O04B Re1B O08B 76.89(9) . . ?
O08B Re1B N1B 77.86(10) . . ?
H10A O10 H10B 104.5 . . ?
H1A O1 H1B 104.5 . . ?

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
C04A C05A C06A C07A -0.4(6) . . . . ?
C04A C09A C10A C11A -177.3(3) . . . . ?
C04A C09A C10A C12A -0.6(5) . . . . ?
C04B C05B C06B C07B -0.5(5) . . . . ?
C04B C09B C10B C11B 179.9(3) . . . . ?
C04B C09B C10B C12B -2.6(5) . . . . ?
C05A C04A C09A C08A -3.2(5) . . . . ?
C05A C04A C09A C10A 174.0(3) . . . . ?
C05A C04A N1A C13A -172.4(3) . . . . ?
C05A C04A N1A Re1A 16.2(5) . . . . ?
C05A C06A C07A C08A -0.9(6) . . . . ?
C05B C04B C09B C08B -1.7(5) . . . . ?
C05B C04B C09B C10B 179.8(3) . . . . ?
C05B C04B N1B C13B -176.5(3) . . . . ?
C05B C04B N1B Re1B 16.1(4) . . . . ?
C05B C06B C07B C08B -0.8(6) . . . . ?
C06A C07A C08A C09A 0.0(6) . . . . ?
C06B C07B C08B C09B 0.8(6) . . . . ?
C07A C08A C09A C04A 2.0(5) . . . . ?
C07A C08A C09A C10A -175.1(4) . . . . ?
C07B C08B C09B C04B 0.4(5) . . . . ?
C07B C08B C09B C10B 178.9(4) . . . . ?
C08A C09A C10A C11A -0.3(5) . . . . ?
C08A C09A C10A C12A 176.5(3) . . . . ?
C08B C09B C10B C11B 1.4(5) . . . . ?
C08B C09B C10B C12B 178.9(3) . . . . ?
C09A C04A C05A C06A 2.4(5) . . . . ?
C09A C04A N1A C13A 6.1(5) . . . . ?
C09A C04A N1A Re1A -165.3(2) . . . . ?
C09A C10A C11A O06A 131.1(4) . . . . ?
C09A C10A C11A O07A -49.4(5) . . . . ?
C09A C10A C12A C13A 3.9(5) . . . . ?
C09B C04B C05B C06B 1.7(5) . . . . ?
C09B C04B N1B C13B 3.2(5) . . . . ?
C09B C04B N1B Re1B -164.2(2) . . . . ?
C09B C10B C11B O06B -157.7(3) . . . . ?
C09B C10B C11B O07B 22.7(6) . . . . ?
C09B C10B C12B C13B 1.9(5) . . . . ?
C10A C12A C13A C14A 179.3(3) . . . . ?
C10A C12A C13A N1A -2.3(5) . . . . ?
C10B C12B C13B C14B -177.2(3) . . . . ?
C10B C12B C13B N1B 1.5(5) . . . . ?
C11A C10A C12A C13A -179.2(3) . . . . ?
C11B C10B C12B C13B 179.5(3) . . . . ?
C12A C10A C11A O06A -45.7(5) . . . . ?
C12A C10A C11A O07A 133.8(4) . . . . ?
C12A C13A C14A O04A -171.7(3) . . . . ?
C12A C13A C14A O05A 10.4(5) . . . . ?
C12A C13A N1A C04A -2.8(5) . . . . ?
C12A C13A N1A Re1A 169.9(3) . . . . ?
C12B C10B C11B O06B 24.8(5) . . . . ?
C12B C10B C11B O07B -154.8(4) . . . . ?
C12B C13B C14B O04B 174.5(3) . . . . ?
C12B C13B C14B O05B -2.9(5) . . . . ?
C12B C13B N1B C04B -4.1(5) . . . . ?
C12B C13B N1B Re1B 165.3(3) . . . . ?
C13A C14A O04A Re1A -2.4(4) . . . . ?
C13B C14B O04B Re1B 23.4(3) . . . . ?
C14A C13A N1A C04A 175.7(3) . . . . ?
C14A C13A N1A Re1A -11.6(4) . . . . ?
C14B C13B N1B C04B 174.7(3) . . . . ?
C14B C13B N1B Re1B -15.9(3) . . . . ?
N1A C04A C05A C06A -179.0(3) . . . . ?
N1A C04A C09A C08A 178.3(3) . . . . ?
N1A C04A C09A C10A -4.5(5) . . . . ?
N1A C13A C14A O04A 9.8(5) . . . . ?
N1A C13A C14A O05A -168.0(3) . . . . ?
N1B C04B C05B C06B -178.5(3) . . . . ?
N1B C04B C09B C08B 178.6(3) . . . . ?
N1B C04B C09B C10B 0.1(5) . . . . ?
N1B C13B C14B O04B -4.3(4) . . . . ?
N1B C13B C14B O05B 178.3(3) . . . . ?
O05A C14A O04A Re1A 175.3(3) . . . . ?
O05B C14B O04B Re1B -159.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT417_16dlg2_0ma          
;
PROBLEM: Short Inter D-H..H-D       H1B      ..H1B      .       1.49 Ang. 
PROBLEM: Short Inter D-H..H-D       H1B      ..H08F     .       2.02 Ang. 
RESPONSE: Both these allerts are related to the H atoms of the 
lattice water molecules. This problem is very common and 
arises due to the low scattering power of
the atoms, which in turn makes it difficult to locate 
accurately the H atom using Xray data.
The H atoms are then placed geometrically using intructions such as HADD 
which results in such short H-H interactions.

;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_diclquinnew
_database_code_depnum_ccdc_archive 'CCDC 1950181'
loop_
_audit_author_name
_audit_author_address
'Dumisani Kama'
;University of the Free State, Chemistry Department
South Africa
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_audit_creation_date             2019-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H19 Cl2 N O4 P Re'
_chemical_formula_sum            'C30 H19 Cl2 N O4 P Re'
_chemical_formula_weight         745.53
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6218(12)
_cell_length_b                   11.8120(17)
_cell_length_c                   14.112(2)
_cell_angle_alpha                75.594(5)
_cell_angle_beta                 77.006(5)
_cell_angle_gamma                82.534(5)
_cell_volume                     1352.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9399
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      4.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.788
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38736
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.515
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5884
_reflns_number_total             6502
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²+1.6412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.5625(4) -0.0443(3) 0.2908(2) 0.0226(6) Uani 1 1 d . . . . .
H1 H 0.539599 -0.075749 0.360838 0.027 Uiso 1 1 calc R . . . .
C01 C 0.0306(4) 0.1779(3) 0.3839(2) 0.0191(6) Uani 1 1 d . . . . .
C02 C 0.2646(4) 0.0416(3) 0.4595(2) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.7080(4) -0.0799(3) 0.2346(2) 0.0255(7) Uani 1 1 d . . . . .
H2 H 0.781721 -0.134611 0.266580 0.031 Uiso 1 1 calc R . . . .
C3 C 0.7441(4) -0.0360(3) 0.1336(2) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.843004 -0.059414 0.095207 0.030 Uiso 1 1 calc R . . . .
C03 C 0.1234(4) -0.0341(3) 0.3361(2) 0.0211(6) Uani 1 1 d . . . . .
C4 C 0.6335(3) 0.0442(2) 0.0871(2) 0.0185(6) Uani 1 1 d . . . . .
C5 C 0.6561(4) 0.0973(3) -0.0165(2) 0.0211(6) Uani 1 1 d . . . . .
C6 C 0.5398(4) 0.1753(3) -0.0552(2) 0.0228(6) Uani 1 1 d . . . . .
H6 H 0.556612 0.209850 -0.124711 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3969(3) 0.2037(3) 0.0079(2) 0.0181(6) Uani 1 1 d . . . . .
C8 C 0.3643(3) 0.1554(2) 0.1099(2) 0.0159(6) Uani 1 1 d . . . . .
C9 C 0.4872(3) 0.0757(2) 0.1482(2) 0.0160(6) Uani 1 1 d . . . . .
C11 C 0.5480(3) 0.3016(3) 0.2275(2) 0.0172(6) Uani 1 1 d . . . . .
C12 C 0.6782(3) 0.2235(3) 0.2516(2) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.667898 0.169928 0.314783 0.024 Uiso 1 1 calc R . . . .
C13 C 0.8217(4) 0.2244(3) 0.1832(2) 0.0245(7) Uani 1 1 d . . . . .
H13 H 0.910135 0.172619 0.200366 0.029 Uiso 1 1 calc R . . . .
C14 C 0.8366(4) 0.3006(3) 0.0899(3) 0.0303(8) Uani 1 1 d . . . . .
H14 H 0.934526 0.299983 0.042839 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7086(4) 0.3775(3) 0.0654(3) 0.0316(8) Uani 1 1 d . . . . .
H15 H 0.719072 0.429558 0.001458 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5647(4) 0.3790(3) 0.1338(2) 0.0238(7) Uani 1 1 d . . . . .
H16 H 0.477805 0.432674 0.116783 0.029 Uiso 1 1 calc R . . . .
C21 C 0.2364(3) 0.4232(2) 0.2651(2) 0.0177(6) Uani 1 1 d . . . . .
C22 C 0.1165(4) 0.4201(3) 0.2148(2) 0.0211(6) Uani 1 1 d . . . . .
H22 H 0.094657 0.347648 0.204756 0.025 Uiso 1 1 calc R . . . .
C23 C 0.0282(4) 0.5231(3) 0.1790(2) 0.0276(7) Uani 1 1 d . . . . .
H23 H -0.054063 0.520455 0.144848 0.033 Uiso 1 1 calc R . . . .
C24 C 0.0595(4) 0.6287(3) 0.1927(2) 0.0279(7) Uani 1 1 d . . . . .
H24 H -0.000320 0.698798 0.167726 0.033 Uiso 1 1 calc R . . . .
C25 C 0.1791(4) 0.6322(3) 0.2434(3) 0.0290(7) Uani 1 1 d . . . . .
H25 H 0.200642 0.704860 0.253126 0.035 Uiso 1 1 calc R . . . .
C26 C 0.2665(4) 0.5307(3) 0.2795(2) 0.0246(7) Uani 1 1 d . . . . .
H26 H 0.347565 0.533686 0.314378 0.030 Uiso 1 1 calc R . . . .
C31 C 0.3824(4) 0.3148(3) 0.4303(2) 0.0196(6) Uani 1 1 d . . . . .
C32 C 0.5289(4) 0.3217(3) 0.4522(2) 0.0260(7) Uani 1 1 d . . . . .
H32 H 0.623936 0.312304 0.404462 0.031 Uiso 1 1 calc R . . . .
C33 C 0.5384(5) 0.3423(3) 0.5435(3) 0.0346(8) Uani 1 1 d . . . . .
H33 H 0.639761 0.344784 0.558555 0.041 Uiso 1 1 calc R . . . .
C34 C 0.4010(5) 0.3593(3) 0.6121(3) 0.0366(9) Uani 1 1 d . . . . .
H34 H 0.407131 0.375116 0.673876 0.044 Uiso 1 1 calc R . . . .
C35 C 0.2548(5) 0.3530(3) 0.5904(3) 0.0372(9) Uani 1 1 d . . . . .
H35 H 0.159928 0.364760 0.637491 0.045 Uiso 1 1 calc R . . . .
C36 C 0.2448(4) 0.3298(3) 0.5012(2) 0.0315(8) Uani 1 1 d . . . . .
H36 H 0.143240 0.324075 0.487933 0.038 Uiso 1 1 calc R . . . .
N1 N 0.4555(3) 0.0319(2) 0.24967(18) 0.0166(5) Uani 1 1 d . . . . .
O01 O -0.0880(3) 0.2208(2) 0.42045(17) 0.0284(5) Uani 1 1 d . . . . .
O02 O 0.2892(3) 0.0027(2) 0.53856(16) 0.0308(5) Uani 1 1 d . . . . .
O03 O 0.0571(3) -0.1157(2) 0.34691(17) 0.0323(6) Uani 1 1 d . . . . .
O04 O 0.2324(2) 0.17817(17) 0.17120(14) 0.0175(4) Uani 1 1 d . . . . .
Cl1 Cl 0.82970(10) 0.06313(8) -0.09392(6) 0.03246(19) Uani 1 1 d . . . . .
Cl2 Cl 0.25794(9) 0.30473(7) -0.04465(6) 0.02973(18) Uani 1 1 d . . . . .
Re1 Re 0.23088(2) 0.10506(2) 0.32684(2) 0.01471(4) Uani 1 1 d . . . . .
P1 P 0.35503(8) 0.28913(6) 0.31261(5) 0.01514(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 H1 0.9500 . ?
C1 C2 1.401(4) . ?
C1 N1 1.328(4) . ?
C01 O01 1.152(4) . ?
C01 Re1 1.924(3) . ?
C02 O02 1.152(4) . ?
C02 Re1 1.908(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C03 O03 1.145(4) . ?
C03 Re1 1.952(3) . ?
C4 C5 1.420(4) . ?
C4 C9 1.421(4) . ?
C5 C6 1.382(4) . ?
C5 Cl1 1.710(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.404(4) . ?
C7 C8 1.388(4) . ?
C7 Cl2 1.731(3) . ?
C8 C9 1.431(4) . ?
C8 O04 1.307(3) . ?
C9 N1 1.373(4) . ?
C11 C12 1.404(4) . ?
C11 C16 1.398(4) . ?
C11 P1 1.819(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.388(4) . ?
C21 C26 1.399(4) . ?
C21 P1 1.834(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C31 C32 1.383(4) . ?
C31 C36 1.393(4) . ?
C31 P1 1.830(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(5) . ?
C36 H36 0.9500 . ?
N1 Re1 2.184(2) . ?
O04 Re1 2.1486(19) . ?
Re1 P1 2.4908(8) . ?

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 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
O01 C01 Re1 178.2(3) . . ?
O02 C02 Re1 178.2(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
O03 C03 Re1 176.3(3) . . ?
C3 C4 C5 125.2(3) . . ?
C3 C4 C9 117.9(3) . . ?
C5 C4 C9 116.9(3) . . ?
C4 C5 Cl1 119.2(2) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 Cl1 119.9(2) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 Cl2 118.0(2) . . ?
C8 C7 C6 122.7(3) . . ?
C8 C7 Cl2 119.3(2) . . ?
C7 C8 C9 115.9(3) . . ?
O04 C8 C7 124.8(3) . . ?
O04 C8 C9 119.2(2) . . ?
C4 C9 C8 123.3(3) . . ?
N1 C9 C4 121.5(3) . . ?
N1 C9 C8 115.2(2) . . ?
C12 C11 P1 119.5(2) . . ?
C16 C11 C12 119.2(3) . . ?
C16 C11 P1 120.9(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 P1 121.1(2) . . ?
C26 C21 P1 119.8(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 P1 124.5(2) . . ?
C36 C31 P1 116.9(2) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C1 N1 C9 118.9(3) . . ?
C1 N1 Re1 127.1(2) . . ?
C9 N1 Re1 113.99(18) . . ?
C8 O04 Re1 115.47(17) . . ?
C01 Re1 C03 89.45(13) . . ?
C01 Re1 N1 175.09(10) . . ?
C01 Re1 O04 99.52(10) . . ?
C01 Re1 P1 88.11(9) . . ?
C02 Re1 C01 87.83(12) . . ?
C02 Re1 C03 89.03(12) . . ?
C02 Re1 N1 96.96(11) . . ?
C02 Re1 O04 171.09(10) . . ?
C02 Re1 P1 92.75(9) . . ?
C03 Re1 N1 91.68(11) . . ?
C03 Re1 O04 96.03(10) . . ?
C03 Re1 P1 176.92(9) . . ?
N1 Re1 P1 90.59(6) . . ?
O04 Re1 N1 75.62(8) . . ?
O04 Re1 P1 82.53(6) . . ?
C11 P1 C21 104.11(13) . . ?
C11 P1 C31 106.73(13) . . ?
C11 P1 Re1 113.57(10) . . ?
C21 P1 Re1 113.99(10) . . ?
C31 P1 C21 101.69(14) . . ?
C31 P1 Re1 115.45(9) . . ?

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
C3 H3 Cl1 0.95 2.81 3.574(3) 137.9 2_755 yes
C12 H12 O02 0.95 2.57 3.497(4) 164.1 2_656 yes
C14 H14 Cl2 0.95 2.79 3.702(3) 162.2 1_655 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
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C1 N1 C9 1.2(4) . . . . ?
C2 C1 N1 Re1 -175.8(2) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C9 -0.3(4) . . . . ?
C3 C4 C5 C6 180.0(3) . . . . ?
C3 C4 C5 Cl1 0.3(4) . . . . ?
C3 C4 C9 C8 -179.4(3) . . . . ?
C3 C4 C9 N1 1.6(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C4 C9 N1 C1 -2.0(4) . . . . ?
C4 C9 N1 Re1 175.4(2) . . . . ?
C5 C4 C9 C8 0.9(4) . . . . ?
C5 C4 C9 N1 -178.1(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C5 C6 C7 Cl2 178.4(2) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C6 C7 C8 O04 -179.2(3) . . . . ?
C7 C8 C9 C4 -1.3(4) . . . . ?
C7 C8 C9 N1 177.8(2) . . . . ?
C7 C8 O04 Re1 -173.0(2) . . . . ?
C8 C9 N1 C1 178.9(2) . . . . ?
C8 C9 N1 Re1 -3.7(3) . . . . ?
C9 C4 C5 C6 -0.4(4) . . . . ?
C9 C4 C5 Cl1 180.0(2) . . . . ?
C9 C8 O04 Re1 6.7(3) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
C12 C11 P1 C21 168.9(2) . . . . ?
C12 C11 P1 C31 61.9(3) . . . . ?
C12 C11 P1 Re1 -66.5(2) . . . . ?
C12 C13 C14 C15 1.1(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C16 C11 P1 C21 -18.1(3) . . . . ?
C16 C11 P1 C31 -125.2(3) . . . . ?
C16 C11 P1 Re1 106.4(2) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
C22 C21 P1 C11 106.2(2) . . . . ?
C22 C21 P1 C31 -143.0(2) . . . . ?
C22 C21 P1 Re1 -18.1(3) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
C26 C21 P1 C11 -73.8(3) . . . . ?
C26 C21 P1 C31 37.0(3) . . . . ?
C26 C21 P1 Re1 161.9(2) . . . . ?
C31 C32 C33 C34 -1.7(5) . . . . ?
C32 C31 C36 C35 1.1(5) . . . . ?
C32 C31 P1 C11 -9.9(3) . . . . ?
C32 C31 P1 C21 -118.7(3) . . . . ?
C32 C31 P1 Re1 117.4(3) . . . . ?
C32 C33 C34 C35 1.4(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C31 -1.4(6) . . . . ?
C36 C31 C32 C33 0.5(5) . . . . ?
C36 C31 P1 C11 169.1(2) . . . . ?
C36 C31 P1 C21 60.3(3) . . . . ?
C36 C31 P1 Re1 -63.6(3) . . . . ?
N1 C1 C2 C3 0.0(5) . . . . ?
O04 C8 C9 C4 179.0(2) . . . . ?
O04 C8 C9 N1 -1.9(4) . . . . ?
Cl1 C5 C6 C7 179.9(2) . . . . ?
Cl2 C7 C8 C9 -178.0(2) . . . . ?
Cl2 C7 C8 O04 1.8(4) . . . . ?
P1 C11 C12 C13 173.7(2) . . . . ?
P1 C11 C16 C15 -172.5(3) . . . . ?
P1 C21 C22 C23 -179.8(2) . . . . ?
P1 C21 C26 C25 179.4(2) . . . . ?
P1 C31 C32 C33 179.5(3) . . . . ?
P1 C31 C36 C35 -178.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17olg1_0ma
_database_code_depnum_ccdc_archive 'CCDC 1947425'
loop_
_audit_author_name
_audit_author_address
'Hendrik Visser'
;University of the Free State
South Africa
;
_audit_update_record             
;
2019-08-16 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_audit_creation_date             2019-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H35 O4 P2 Re, 2(C7 H8)'
_chemical_formula_sum            'C59 H51 O4 P2 Re'
_chemical_formula_weight         1072.14
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.144(2)
_cell_length_b                   14.985(3)
_cell_length_c                   16.723(3)
_cell_angle_alpha                66.491(3)
_cell_angle_beta                 72.612(6)
_cell_angle_gamma                75.940(6)
_cell_volume                     2419.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      3.95
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8473.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72929
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10674
_reflns_number_total             11633
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         11633
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.096
_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)+4.5726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2S-C3S
 1.39 with sigma of 0.05
 C3S-C4S
 1.39 with sigma of 0.05
 C4S-C5S
 1.39 with sigma of 0.05
 C5S-C6S
 1.39 with sigma of 0.05
 C6S-C1S
 1.39 with sigma of 0.05
 C7S-C5S
 1.5 with sigma of 0.02
 C5S-C6S = C1S-C2S = C3S-C4S
 1.4 with sigma of 0.1
 C2T-C3T
 1.39 with sigma of 0.05
 C2T-C1T
 1.39 with sigma of 0.05
 C4T-C6T
 1.39 with sigma of 0.05
 C1T-C7T
 1.39 with sigma of 0.05
 C4T-C7T
 1.39 with sigma of 0.05
 C4T-C5T
 1.5 with sigma of 0.1
3. Restrained planarity
 C4S, C6S, C3S, C7S, C5S, C1S, C2S
 with sigma of 0.1
 C4T, C6T, C3T, C7T, C5T, C1T, C2T
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C4S \\sim C6S \\sim C3S \\sim C7S \\sim C5S \\sim C1S \\sim C2S \\sim C1T \\sim
C3T: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C4T \\sim C2T \\sim C5T \\sim C6T \\sim C7T: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Others
 Sof(C1T)=Sof(H1T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(C2T)=Sof(H2T)=Sof(C5T)=
 Sof(H5TA)=Sof(H5TB)=Sof(H5TC)=Sof(C6T)=Sof(H6T)=Sof(C7T)=Sof(H7T)=1-FVAR(1)
 Sof(C4S)=Sof(H4S)=Sof(C6S)=Sof(H6S)=Sof(C3S)=Sof(H3S)=Sof(C7S)=Sof(H7SA)=
 Sof(H7SB)=Sof(H7SC)=Sof(C5S)=Sof(C1S)=Sof(H1S)=Sof(C2S)=Sof(H2S)=FVAR(1)
6.a Me refined with riding coordinates:
 C7S(H7SA,H7SB,H7SC), C5T(H5TA,H5TB,H5TC)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C(H), C8(H8), C10(H10), C17(H17),
 C19(H19), C4S(H4S), C6S(H6S), C3S(H3S), C1S(H1S), C2S(H2S), C1T(H1T), C3T(H3T),
  C2T(H2T), C6T(H6T), C7T(H7T)
6.c Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C01 C 0.2965(3) 0.6507(2) 0.30033(18) 0.0169(6) Uani 1 1 d . . . . .
C1 C 0.6633(3) 0.6898(2) 0.29867(18) 0.0166(6) Uani 1 1 d . . . . .
C2 C 0.7707(3) 0.6275(2) 0.3289(2) 0.0234(6) Uani 1 1 d . . . . .
H2 H 0.757467 0.563126 0.364343 0.028 Uiso 1 1 calc R . . . .
C02 C 0.2664(3) 0.8382(2) 0.22092(17) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.8922(3) 0.6468(3) 0.3142(2) 0.0286(7) Uani 1 1 d . . . . .
H3 H 0.948013 0.593517 0.341009 0.034 Uiso 1 1 calc R . . . .
C4 C 0.9433(3) 0.7337(3) 0.2657(2) 0.0307(8) Uani 1 1 d . . . . .
H4 H 1.029121 0.730632 0.261700 0.037 Uiso 1 1 calc R . . . .
C5 C 0.8810(3) 0.8244(3) 0.2224(2) 0.0287(7) Uani 1 1 d . . . . .
H5 H 0.931368 0.874417 0.192058 0.034 Uiso 1 1 calc R . . . .
C6 C 0.7545(3) 0.8517(2) 0.2177(2) 0.0254(7) Uani 1 1 d . . . . .
H6 H 0.732064 0.918488 0.188484 0.030 Uiso 1 1 calc R . . . .
C7 C 0.6547(3) 0.7959(2) 0.24952(18) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.6350(3) 0.78865(19) 0.06013(17) 0.0145(5) Uani 1 1 d . . . . .
C12 C 0.6172(3) 0.8904(2) 0.04079(18) 0.0188(6) Uani 1 1 d . . . . .
H12 H 0.537206 0.922042 0.059641 0.023 Uiso 1 1 calc R . . . .
C13 C 0.7171(3) 0.9441(2) -0.00598(19) 0.0231(6) Uani 1 1 d . . . . .
H13 H 0.704137 1.011583 -0.018370 0.028 Uiso 1 1 calc R . . . .
C14 C 0.8367(3) 0.8973(2) -0.0344(2) 0.0253(7) Uani 1 1 d . . . . .
H14 H 0.903740 0.933397 -0.066620 0.030 Uiso 1 1 calc R . . . .
C15 C 0.8559(3) 0.7971(2) -0.0148(2) 0.0231(6) Uani 1 1 d . . . . .
H15 H 0.936266 0.765680 -0.033210 0.028 Uiso 1 1 calc R . . . .
C16 C 0.7554(3) 0.7427(2) 0.03235(19) 0.0182(6) Uani 1 1 d . . . . .
H16 H 0.769176 0.675103 0.045285 0.022 Uiso 1 1 calc R . . . .
C21 C 0.5558(2) 0.59739(19) 0.12687(18) 0.0150(5) Uani 1 1 d . . . . .
C22 C 0.5753(3) 0.5235(2) 0.20706(19) 0.0203(6) Uani 1 1 d . . . . .
H22 H 0.555909 0.538347 0.258831 0.024 Uiso 1 1 calc R . . . .
C23 C 0.6234(3) 0.4280(2) 0.2102(2) 0.0258(7) Uani 1 1 d . . . . .
H23 H 0.636177 0.379322 0.264042 0.031 Uiso 1 1 calc R . . . .
C24 C 0.6522(3) 0.4048(2) 0.1343(2) 0.0234(6) Uani 1 1 d . . . . .
H24 H 0.685403 0.340773 0.136564 0.028 Uiso 1 1 calc R . . . .
C25 C 0.6316(3) 0.4771(2) 0.0542(2) 0.0229(6) Uani 1 1 d . . . . .
H25 H 0.650739 0.461595 0.002755 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5825(3) 0.5725(2) 0.05082(19) 0.0204(6) Uani 1 1 d . . . . .
H26 H 0.567269 0.620438 -0.002715 0.024 Uiso 1 1 calc R . . . .
C31 C 0.3962(3) 0.77025(19) 0.04241(17) 0.0154(5) Uani 1 1 d . . . . .
C32 C 0.4414(3) 0.8204(2) -0.04860(18) 0.0208(6) Uani 1 1 d . . . . .
H32 H 0.525631 0.831656 -0.069995 0.025 Uiso 1 1 calc R . . . .
C33 C 0.3612(3) 0.8537(2) -0.1075(2) 0.0258(7) Uani 1 1 d . . . . .
H33 H 0.392273 0.886861 -0.168013 0.031 Uiso 1 1 calc R . . . .
C34 C 0.2355(3) 0.8380(2) -0.0768(2) 0.0284(7) Uani 1 1 d . . . . .
H34 H 0.182230 0.860425 -0.116365 0.034 Uiso 1 1 calc R . . . .
C35 C 0.1900(3) 0.7888(2) 0.0132(2) 0.0287(7) Uani 1 1 d . . . . .
H35 H 0.105490 0.778389 0.034338 0.034 Uiso 1 1 calc R . . . .
C36 C 0.2699(3) 0.7545(2) 0.07231(19) 0.0218(6) Uani 1 1 d . . . . .
H36 H 0.238456 0.720728 0.132653 0.026 Uiso 1 1 calc R . . . .
C41 C 0.1791(3) 0.7285(2) 0.47864(18) 0.0162(5) Uani 1 1 d . . . . .
C42 C 0.0770(3) 0.7384(2) 0.4418(2) 0.0251(7) Uani 1 1 d . . . . .
H42 H 0.082612 0.771870 0.380811 0.030 Uiso 1 1 calc R . . . .
C43 C -0.0326(3) 0.6986(3) 0.4956(2) 0.0334(8) Uani 1 1 d . . . . .
H43 H -0.100224 0.705808 0.470752 0.040 Uiso 1 1 calc R . . . .
C44 C -0.0414(3) 0.6480(3) 0.5869(2) 0.0316(8) Uani 1 1 d . . . . .
H44 H -0.113846 0.619793 0.622856 0.038 Uiso 1 1 calc R . . . .
C45 C 0.0574(3) 0.6400(3) 0.6237(2) 0.0300(7) Uani 1 1 d . . . . .
H45 H 0.050746 0.607461 0.684927 0.036 Uiso 1 1 calc R . . . .
C46 C 0.1671(3) 0.6800(2) 0.57023(19) 0.0237(6) Uani 1 1 d . . . . .
H46 H 0.233213 0.674198 0.596006 0.028 Uiso 1 1 calc R . . . .
C51 C 0.2803(3) 0.9102(2) 0.39180(19) 0.0169(6) Uani 1 1 d . . . . .
C52 C 0.1965(3) 0.9413(2) 0.4599(2) 0.0246(6) Uani 1 1 d . . . . .
H52 H 0.160958 0.895005 0.513393 0.029 Uiso 1 1 calc R . . . .
C53 C 0.1660(3) 1.0406(2) 0.4485(2) 0.0295(7) Uani 1 1 d . . . . .
H53 H 0.110009 1.060256 0.494110 0.035 Uiso 1 1 calc R . . . .
C54 C 0.2183(3) 1.1097(2) 0.3699(2) 0.0293(7) Uani 1 1 d . . . . .
H54 H 0.197454 1.176141 0.362277 0.035 Uiso 1 1 calc R . . . .
C55 C 0.3021(3) 1.0801(2) 0.3021(2) 0.0310(8) Uani 1 1 d . . . . .
H55 H 0.338206 1.126914 0.249206 0.037 Uiso 1 1 calc R . . . .
C56 C 0.3324(3) 0.9812(2) 0.3125(2) 0.0240(6) Uani 1 1 d . . . . .
H56 H 0.387880 0.962206 0.266264 0.029 Uiso 1 1 calc R . . . .
C61 C 0.4360(3) 0.7315(2) 0.47568(17) 0.0164(5) Uani 1 1 d . . . . .
C62 C 0.4941(3) 0.7902(2) 0.4945(2) 0.0277(7) Uani 1 1 d . . . . .
H62 H 0.470470 0.857983 0.474237 0.033 Uiso 1 1 calc R . . . .
C63 C 0.5883(3) 0.7481(3) 0.5439(2) 0.0380(8) Uani 1 1 d . . . . .
H63 H 0.627073 0.787745 0.556599 0.046 Uiso 1 1 calc R . . . .
C64 C 0.6233(3) 0.6473(3) 0.5737(2) 0.0353(8) Uani 1 1 d . . . . .
H64 H 0.686486 0.619278 0.605930 0.042 Uiso 1 1 calc R . . . .
C65 C 0.5652(3) 0.5880(2) 0.5560(2) 0.0288(7) Uani 1 1 d . . . . .
H65 H 0.587938 0.520179 0.577083 0.035 Uiso 1 1 calc R . . . .
C66 C 0.4730(3) 0.6300(2) 0.50683(19) 0.0228(6) Uani 1 1 d . . . . .
H66 H 0.434808 0.589863 0.494243 0.027 Uiso 1 1 calc R . . . .
O01 O 0.23238(19) 0.59028(15) 0.32036(14) 0.0232(4) Uani 1 1 d . . . . .
O02 O 0.17976(19) 0.89229(15) 0.19545(14) 0.0233(4) Uani 1 1 d . . . . .
O03 O 0.54372(17) 0.83874(13) 0.23457(12) 0.0159(4) Uani 1 1 d . . . . .
O04 O 0.56230(17) 0.65202(13) 0.31605(12) 0.0157(4) Uani 1 1 d . . . . .
P1 P 0.49747(6) 0.72372(5) 0.12349(4) 0.01251(13) Uani 1 1 d . . . . .
P2 P 0.32202(6) 0.78015(5) 0.40455(4) 0.01311(13) Uani 1 1 d . . . . .
Re1 Re 0.40157(2) 0.74709(2) 0.26599(2) 0.01129(3) Uani 1 1 d . . . . .
C C -0.1490(3) 1.2044(2) 0.2691(2) 0.0295(7) Uani 1 1 d . . . . .
H H -0.153809 1.272161 0.251270 0.035 Uiso 1 1 calc R . . . .
C8 C -0.2583(3) 1.1617(2) 0.3054(2) 0.0272(7) Uani 1 1 d . . . . .
H8 H -0.336259 1.201336 0.311979 0.033 Uiso 1 1 calc R . . . .
C9 C -0.2553(3) 1.0612(3) 0.3322(2) 0.0311(7) Uani 1 1 d . . . . .
C10 C -0.0328(3) 1.1472(3) 0.2593(2) 0.0374(8) Uani 1 1 d . . . . .
H10 H 0.041020 1.176193 0.235015 0.045 Uiso 1 1 calc R . . . .
C17 C -0.1357(4) 1.0046(3) 0.3211(2) 0.0390(9) Uani 1 1 d . . . . .
H17 H -0.130008 0.936833 0.338110 0.047 Uiso 1 1 calc R . . . .
C19 C -0.0256(4) 1.0478(3) 0.2851(3) 0.0421(9) Uani 1 1 d . . . . .
H19 H 0.053165 1.009053 0.278475 0.051 Uiso 1 1 calc R . . . .
C1B C -0.3737(5) 1.0146(4) 0.3745(3) 0.0574(12) Uani 1 1 d . . . . .
H1BA H -0.446064 1.064067 0.363931 0.086 Uiso 1 1 calc GR . . . .
H1BB H -0.380044 0.982736 0.437754 0.086 Uiso 1 1 calc GR . . . .
H1BC H -0.371156 0.966872 0.348881 0.086 Uiso 1 1 calc GR . . . .
C4S C 0.1487(9) 0.3659(9) 0.1455(6) 0.022(2) Uani 0.586(7) 1 d D U P A 1
H4S H 0.192170 0.304222 0.146360 0.026 Uiso 0.586(7) 1 calc R . P A 1
C6S C 0.1266(12) 0.5130(14) 0.1712(11) 0.039(4) Uani 0.586(7) 1 d D U P A 1
H6S H 0.157216 0.551663 0.190424 0.047 Uiso 0.586(7) 1 calc R . P A 1
C3S C 0.0345(7) 0.4002(4) 0.1175(3) 0.0293(15) Uani 0.586(7) 1 d D U P A 1
H3S H 0.003286 0.360875 0.099435 0.035 Uiso 0.586(7) 1 calc R . P A 1
C7S C 0.3199(10) 0.3850(9) 0.2012(7) 0.051(3) Uani 0.586(7) 1 d D U P A 1
H7SA H 0.341016 0.432853 0.217532 0.077 Uiso 0.586(7) 1 calc R . P A 1
H7SB H 0.311530 0.324922 0.251942 0.077 Uiso 0.586(7) 1 calc R . P A 1
H7SC H 0.385854 0.372723 0.153076 0.077 Uiso 0.586(7) 1 calc R . P A 1
C5S C 0.1964(6) 0.4231(5) 0.1718(3) 0.0335(17) Uani 0.586(7) 1 d D U P A 1
C1S C 0.0145(10) 0.5483(5) 0.1438(5) 0.042(2) Uani 0.586(7) 1 d D U P A 1
H1S H -0.028981 0.609687 0.143809 0.051 Uiso 0.586(7) 1 calc R . P A 1
C2S C -0.0333(7) 0.4908(6) 0.1160(4) 0.0355(17) Uani 0.586(7) 1 d D U P A 1
H2S H -0.108967 0.512843 0.096817 0.043 Uiso 0.586(7) 1 calc R . P A 1
C1T C 0.2754(9) 0.4451(7) 0.1972(6) 0.030(2) Uani 0.414(7) 1 d D U P A 2
H1T H 0.328365 0.464951 0.218794 0.036 Uiso 0.414(7) 1 calc R . P A 2
C3T C 0.2268(9) 0.3257(6) 0.1551(5) 0.0250(19) Uani 0.414(7) 1 d D U P A 2
H3T H 0.248364 0.264731 0.148354 0.030 Uiso 0.414(7) 1 calc R . P A 2
C4T C 0.0845(7) 0.4762(6) 0.1438(4) 0.024(2) Uani 0.414(7) 1 d D U P A 2
C2T C 0.3068(11) 0.3543(8) 0.1868(7) 0.029(3) Uani 0.414(7) 1 d D U P A 2
H2T H 0.380630 0.313248 0.200900 0.035 Uiso 0.414(7) 1 calc R . P A 2
C5T C -0.0339(13) 0.5391(10) 0.1215(8) 0.043(3) Uani 0.414(7) 1 d D U P A 2
H5TA H -0.042547 0.599050 0.132053 0.065 Uiso 0.414(7) 1 calc R . P A 2
H5TB H -0.031161 0.553930 0.059676 0.065 Uiso 0.414(7) 1 calc R . P A 2
H5TC H -0.105095 0.505152 0.158452 0.065 Uiso 0.414(7) 1 calc R . P A 2
C6T C 0.1154(12) 0.3841(13) 0.1330(8) 0.019(3) Uani 0.414(7) 1 d D U P A 2
H6T H 0.063065 0.363197 0.111783 0.022 Uiso 0.414(7) 1 calc R . P A 2
C7T C 0.1656(16) 0.5065(15) 0.1756(14) 0.022(3) Uani 0.414(7) 1 d D U P A 2
H7T H 0.145592 0.567542 0.182176 0.027 Uiso 0.414(7) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C01 O01 1.171(3) . ?
C01 Re1 1.883(3) . ?
C1 C2 1.415(4) . ?
C1 C7 1.463(4) . ?
C1 O04 1.287(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C02 O02 1.166(3) . ?
C02 Re1 1.887(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.401(4) . ?
C7 O03 1.295(3) . ?
C11 C12 1.402(4) . ?
C11 C16 1.387(4) . ?
C11 P1 1.830(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9300 . ?
C21 C22 1.395(4) . ?
C21 C26 1.394(4) . ?
C21 P1 1.830(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C31 C32 1.396(4) . ?
C31 C36 1.390(4) . ?
C31 P1 1.837(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9300 . ?
C41 C42 1.400(4) . ?
C41 C46 1.389(4) . ?
C41 P2 1.824(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(4) . ?
C46 H46 0.9300 . ?
C51 C52 1.401(4) . ?
C51 C56 1.394(4) . ?
C51 P2 1.830(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.389(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.374(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.387(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.389(4) . ?
C56 H56 0.9300 . ?
C61 C62 1.382(4) . ?
C61 C66 1.395(4) . ?
C61 P2 1.823(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.402(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.382(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.378(5) . ?
C65 H65 0.9300 . ?
C65 C66 1.381(4) . ?
C66 H66 0.9300 . ?
O03 Re1 2.1578(19) . ?
O04 Re1 2.1548(18) . ?
P1 Re1 2.4302(8) . ?
P2 Re1 2.4239(8) . ?
C H 0.9300 . ?
C C8 1.373(5) . ?
C C10 1.373(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(5) . ?
C9 C17 1.400(5) . ?
C9 C1B 1.492(5) . ?
C10 H10 0.9300 . ?
C10 C19 1.364(5) . ?
C17 H17 0.9300 . ?
C17 C19 1.386(6) . ?
C19 H19 0.9300 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C4S H4S 0.9300 . ?
C4S C3S 1.396(9) . ?
C4S C5S 1.369(15) . ?
C6S H6S 0.9300 . ?
C6S C5S 1.381(19) . ?
C6S C1S 1.371(17) . ?
C3S H3S 0.9300 . ?
C3S C2S 1.378(10) . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
C7S C5S 1.503(11) . ?
C1S H1S 0.9300 . ?
C1S C2S 1.390(11) . ?
C2S H2S 0.9300 . ?
C1T H1T 0.9300 . ?
C1T C2T 1.388(14) . ?
C1T C7T 1.39(2) . ?
C3T H3T 0.9300 . ?
C3T C2T 1.381(14) . ?
C3T C6T 1.391(12) . ?
C4T C5T 1.476(15) . ?
C4T C6T 1.41(2) . ?
C4T C7T 1.41(2) . ?
C2T H2T 0.9300 . ?
C5T H5TA 0.9600 . ?
C5T H5TB 0.9600 . ?
C5T H5TC 0.9600 . ?
C6T H6T 0.9300 . ?
C7T H7T 0.9300 . ?

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
O01 C01 Re1 178.8(2) . . ?
C2 C1 C7 125.8(3) . . ?
O04 C1 C2 118.5(3) . . ?
O04 C1 C7 115.6(2) . . ?
C1 C2 H2 114.8 . . ?
C3 C2 C1 130.5(3) . . ?
C3 C2 H2 114.8 . . ?
O02 C02 Re1 177.5(2) . . ?
C2 C3 H3 115.2 . . ?
C2 C3 C4 129.7(3) . . ?
C4 C3 H3 115.2 . . ?
C3 C4 H4 116.3 . . ?
C5 C4 C3 127.3(3) . . ?
C5 C4 H4 116.3 . . ?
C4 C5 H5 115.3 . . ?
C4 C5 C6 129.4(3) . . ?
C6 C5 H5 115.3 . . ?
C5 C6 H6 114.5 . . ?
C5 C6 C7 131.0(3) . . ?
C7 C6 H6 114.5 . . ?
C6 C7 C1 125.8(3) . . ?
O03 C7 C1 114.8(2) . . ?
O03 C7 C6 119.4(3) . . ?
C12 C11 P1 117.5(2) . . ?
C16 C11 C12 118.7(3) . . ?
C16 C11 P1 123.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.4(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C22 C21 P1 119.7(2) . . ?
C26 C21 C22 118.5(2) . . ?
C26 C21 P1 121.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C32 C31 P1 122.5(2) . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 P1 119.0(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.9(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C42 C41 P2 118.7(2) . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 P2 122.7(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.6(3) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C52 C51 P2 121.8(2) . . ?
C56 C51 C52 118.4(3) . . ?
C56 C51 P2 119.8(2) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(3) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C62 C61 C66 118.8(3) . . ?
C62 C61 P2 123.4(2) . . ?
C66 C61 P2 117.6(2) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(3) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.6(3) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(3) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 H66 119.4 . . ?
C65 C66 C61 121.1(3) . . ?
C65 C66 H66 119.4 . . ?
C7 O03 Re1 117.92(17) . . ?
C1 O04 Re1 118.03(17) . . ?
C11 P1 C31 102.13(12) . . ?
C11 P1 Re1 112.99(9) . . ?
C21 P1 C11 104.07(12) . . ?
C21 P1 C31 102.79(12) . . ?
C21 P1 Re1 117.06(9) . . ?
C31 P1 Re1 115.97(9) . . ?
C41 P2 C51 102.84(12) . . ?
C41 P2 Re1 116.50(9) . . ?
C51 P2 Re1 115.40(9) . . ?
C61 P2 C41 103.32(13) . . ?
C61 P2 C51 104.59(13) . . ?
C61 P2 Re1 112.69(9) . . ?
C01 Re1 C02 85.97(12) . . ?
C01 Re1 O03 171.09(9) . . ?
C01 Re1 O04 98.15(9) . . ?
C01 Re1 P1 90.99(8) . . ?
C01 Re1 P2 94.55(8) . . ?
C02 Re1 O03 102.93(10) . . ?
C02 Re1 O04 175.80(10) . . ?
C02 Re1 P1 92.13(8) . . ?
C02 Re1 P2 89.25(8) . . ?
O03 Re1 P1 88.27(5) . . ?
O03 Re1 P2 86.10(5) . . ?
O04 Re1 O03 72.96(7) . . ?
O04 Re1 P1 88.63(5) . . ?
O04 Re1 P2 89.61(5) . . ?
P2 Re1 P1 174.38(2) . . ?
C8 C H 119.9 . . ?
C10 C H 119.9 . . ?
C10 C C8 120.1(3) . . ?
C C8 H8 119.1 . . ?
C C8 C9 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C17 117.0(3) . . ?
C8 C9 C1B 121.7(4) . . ?
C17 C9 C1B 121.2(4) . . ?
C C10 H10 120.0 . . ?
C19 C10 C 120.1(4) . . ?
C19 C10 H10 120.0 . . ?
C9 C17 H17 119.4 . . ?
C19 C17 C9 121.1(3) . . ?
C19 C17 H17 119.4 . . ?
C10 C19 C17 119.9(3) . . ?
C10 C19 H19 120.0 . . ?
C17 C19 H19 120.0 . . ?
C9 C1B H1BA 109.5 . . ?
C9 C1B H1BB 109.5 . . ?
C9 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C5S C4S C3S 119.9(10) . . ?
C5S C6S H6S 118.3 . . ?
C1S C6S H6S 118.3 . . ?
C1S C6S C5S 123.4(14) . . ?
C4S C3S H3S 119.1 . . ?
C2S C3S C4S 121.8(8) . . ?
C2S C3S H3S 119.1 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C5S C7S H7SA 109.5 . . ?
C5S C7S H7SB 109.5 . . ?
C5S C7S H7SC 109.5 . . ?
C4S C5S C6S 117.7(9) . . ?
C4S C5S C7S 119.0(8) . . ?
C6S C5S C7S 123.3(9) . . ?
C6S C1S H1S 120.5 . . ?
C6S C1S C2S 118.9(10) . . ?
C2S C1S H1S 120.5 . . ?
C3S C2S C1S 118.2(7) . . ?
C3S C2S H2S 120.9 . . ?
C1S C2S H2S 120.9 . . ?
C2T C1T H1T 119.8 . . ?
C7T C1T H1T 119.8 . . ?
C7T C1T C2T 120.4(12) . . ?
C2T C3T H3T 118.6 . . ?
C2T C3T C6T 122.8(12) . . ?
C6T C3T H3T 118.6 . . ?
C6T C4T C5T 118.6(10) . . ?
C6T C4T C7T 120.1(12) . . ?
C7T C4T C5T 121.3(11) . . ?
C1T C2T H2T 120.5 . . ?
C3T C2T C1T 119.0(10) . . ?
C3T C2T H2T 120.5 . . ?
C4T C5T H5TA 109.5 . . ?
C4T C5T H5TB 109.5 . . ?
C4T C5T H5TC 109.5 . . ?
H5TA C5T H5TB 109.5 . . ?
H5TA C5T H5TC 109.5 . . ?
H5TB C5T H5TC 109.5 . . ?
C3T C6T C4T 117.6(14) . . ?
C3T C6T H6T 121.2 . . ?
C4T C6T H6T 121.2 . . ?
C1T C7T C4T 119.9(17) . . ?
C1T C7T H7T 120.0 . . ?
C4T C7T H7T 120.0 . . ?

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
C1 C2 C3 C4 0.3(6) . . . . ?
C1 C7 O03 Re1 -8.6(3) . . . . ?
C2 C1 C7 C6 5.8(4) . . . . ?
C2 C1 C7 O03 -175.2(3) . . . . ?
C2 C1 O04 Re1 -178.12(19) . . . . ?
C2 C3 C4 C5 2.8(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C7 -4.7(6) . . . . ?
C5 C6 C7 C1 0.8(5) . . . . ?
C5 C6 C7 O03 -178.2(3) . . . . ?
C6 C7 O03 Re1 170.5(2) . . . . ?
C7 C1 C2 C3 -6.2(5) . . . . ?
C7 C1 O04 Re1 2.7(3) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
C12 C11 P1 C21 175.7(2) . . . . ?
C12 C11 P1 C31 69.0(2) . . . . ?
C12 C11 P1 Re1 -56.3(2) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
C16 C11 P1 C21 -5.8(3) . . . . ?
C16 C11 P1 C31 -112.5(2) . . . . ?
C16 C11 P1 Re1 122.2(2) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C21 C26 C25 -2.2(4) . . . . ?
C22 C21 P1 C11 108.6(2) . . . . ?
C22 C21 P1 C31 -145.2(2) . . . . ?
C22 C21 P1 Re1 -16.9(3) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C21 1.3(5) . . . . ?
C26 C21 C22 C23 1.7(4) . . . . ?
C26 C21 P1 C11 -71.0(3) . . . . ?
C26 C21 P1 C31 35.2(3) . . . . ?
C26 C21 P1 Re1 163.6(2) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C31 C36 C35 -0.6(4) . . . . ?
C32 C31 P1 C11 14.6(3) . . . . ?
C32 C31 P1 C21 -93.1(2) . . . . ?
C32 C31 P1 Re1 137.9(2) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C31 0.8(5) . . . . ?
C36 C31 C32 C33 0.1(4) . . . . ?
C36 C31 P1 C11 -165.8(2) . . . . ?
C36 C31 P1 C21 86.5(2) . . . . ?
C36 C31 P1 Re1 -42.5(2) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C42 C41 C46 C45 1.6(5) . . . . ?
C42 C41 P2 C51 81.2(2) . . . . ?
C42 C41 P2 C61 -170.1(2) . . . . ?
C42 C41 P2 Re1 -46.0(3) . . . . ?
C42 C43 C44 C45 1.7(5) . . . . ?
C43 C44 C45 C46 -1.5(5) . . . . ?
C44 C45 C46 C41 -0.2(5) . . . . ?
C46 C41 C42 C43 -1.4(5) . . . . ?
C46 C41 P2 C51 -98.5(3) . . . . ?
C46 C41 P2 C61 10.1(3) . . . . ?
C46 C41 P2 Re1 134.2(2) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C52 C51 C56 C55 0.4(5) . . . . ?
C52 C51 P2 C41 30.5(3) . . . . ?
C52 C51 P2 C61 -77.1(3) . . . . ?
C52 C51 P2 Re1 158.5(2) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C54 C55 C56 C51 -0.9(5) . . . . ?
C56 C51 C52 C53 0.2(5) . . . . ?
C56 C51 P2 C41 -149.4(2) . . . . ?
C56 C51 P2 C61 103.0(3) . . . . ?
C56 C51 P2 Re1 -21.4(3) . . . . ?
C61 C62 C63 C64 0.1(5) . . . . ?
C62 C61 C66 C65 0.3(4) . . . . ?
C62 C61 P2 C41 -120.4(3) . . . . ?
C62 C61 P2 C51 -13.1(3) . . . . ?
C62 C61 P2 Re1 113.0(2) . . . . ?
C62 C63 C64 C65 -0.7(5) . . . . ?
C63 C64 C65 C66 1.1(5) . . . . ?
C64 C65 C66 C61 -0.9(5) . . . . ?
C66 C61 C62 C63 0.1(5) . . . . ?
C66 C61 P2 C41 64.5(2) . . . . ?
C66 C61 P2 C51 171.9(2) . . . . ?
C66 C61 P2 Re1 -62.0(2) . . . . ?
O04 C1 C2 C3 174.7(3) . . . . ?
O04 C1 C7 C6 -175.2(3) . . . . ?
O04 C1 C7 O03 3.9(3) . . . . ?
P1 C11 C12 C13 179.3(2) . . . . ?
P1 C11 C16 C15 -179.2(2) . . . . ?
P1 C21 C22 C23 -177.9(2) . . . . ?
P1 C21 C26 C25 177.3(2) . . . . ?
P1 C31 C32 C33 179.6(2) . . . . ?
P1 C31 C36 C35 179.9(2) . . . . ?
P2 C41 C42 C43 178.9(3) . . . . ?
P2 C41 C46 C45 -178.6(2) . . . . ?
P2 C51 C52 C53 -179.7(2) . . . . ?
P2 C51 C56 C55 -179.7(3) . . . . ?
P2 C61 C62 C63 -174.9(3) . . . . ?
P2 C61 C66 C65 175.6(2) . . . . ?
C C8 C9 C17 0.1(5) . . . . ?
C C8 C9 C1B 177.8(3) . . . . ?
C C10 C19 C17 0.1(6) . . . . ?
C8 C C10 C19 0.3(5) . . . . ?
C8 C9 C17 C19 0.3(5) . . . . ?
C9 C17 C19 C10 -0.4(6) . . . . ?
C10 C C8 C9 -0.4(5) . . . . ?
C1B C9 C17 C19 -177.4(3) . . . . ?
C4S C3S C2S C1S -0.4(9) . . . . ?
C6S C1S C2S C3S 0.2(12) . . . . ?
C3S C4S C5S C6S 1.4(11) . . . . ?
C3S C4S C5S C7S -179.7(6) . . . . ?
C5S C4S C3S C2S -0.5(9) . . . . ?
C5S C6S C1S C2S 0.8(17) . . . . ?
C1S C6S C5S C4S -1.6(16) . . . . ?
C1S C6S C5S C7S 179.5(10) . . . . ?
C2T C1T C7T C4T 1(2) . . . . ?
C2T C3T C6T C4T 0.0(12) . . . . ?
C5T C4T C6T C3T -179.4(8) . . . . ?
C5T C4T C7T C1T 179.0(12) . . . . ?
C6T C3T C2T C1T 0.0(14) . . . . ?
C6T C4T C7T C1T -1(2) . . . . ?
C7T C1T C2T C3T -0.4(17) . . . . ?
C7T C4T C6T C3T 0.3(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16ovl2_0m
_database_code_depnum_ccdc_archive 'CCDC 1950222'
loop_
_audit_author_name
_audit_author_address
'Dumisani Kama'
;University of the Free State, Chemistry Department
South Africa
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2019-11-07 downloaded from the CCDC.
;
_audit_creation_date             2019-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 N O4 P Re'
_chemical_formula_sum            'C30 H21 N O4 P Re'
_chemical_formula_weight         676.65
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.970(2)
_cell_length_b                   9.7010(10)
_cell_length_c                   22.139(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.355(5)
_cell_angle_gamma                90
_cell_volume                     5353.6(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7349.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.604
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5841
_reflns_number_total             6427
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+23.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C5(H5), C3(H3), C25(H25), C6(H6), C12(H12), C13(H13), C35(H35),
 C7(H7), C0AA(H0AA), C16(H16), C14(H14), C34(H34), C32(H32), C36(H36), C23(H23),
  C33(H33), C24(H24), C15(H15), C22(H22), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Re1 Re 0.37897(2) 0.91401(2) 0.70213(2) 0.01323(5) Uani 1 1 d . . . . .
P1 P 0.37191(3) 1.09061(8) 0.62013(3) 0.01458(15) Uani 1 1 d . . . . .
O04 O 0.34194(8) 0.7816(2) 0.63526(10) 0.0197(4) Uani 1 1 d . . . . .
C03 C 0.38962(12) 0.7728(3) 0.76464(15) 0.0194(6) Uani 1 1 d . . . . .
O03 O 0.40065(10) 0.6936(3) 0.80182(12) 0.0301(6) Uani 1 1 d . . . . .
O06 O 0.41920(9) 1.1307(3) 0.79466(11) 0.0251(5) Uani 1 1 d . . . . .
C01 C 0.45191(12) 0.8811(3) 0.68303(14) 0.0170(6) Uani 1 1 d . . . . .
C11 C 0.30243(12) 1.1339(3) 0.59905(14) 0.0170(6) Uani 1 1 d . . . . .
N1 N 0.29318(10) 0.9334(2) 0.71581(12) 0.0155(5) Uani 1 1 d . . . . .
C02 C 0.40445(12) 1.0484(3) 0.76009(14) 0.0169(6) Uani 1 1 d . . . . .
O01 O 0.49589(9) 0.8605(3) 0.67269(11) 0.0248(5) Uani 1 1 d . . . . .
C1AA C 0.21335(13) 1.0090(3) 0.76121(15) 0.0213(6) Uani 1 1 d . . . . .
H1AA H 0.198148 1.059767 0.791448 0.026 Uiso 1 1 calc R . . . .
C5 C 0.17532(13) 0.7831(4) 0.62910(16) 0.0250(7) Uani 1 1 d . . . . .
H5 H 0.138022 0.782562 0.627669 0.030 Uiso 1 1 calc R . . . .
C9 C 0.26139(12) 0.8594(3) 0.67445(14) 0.0159(6) Uani 1 1 d . . . . .
C3 C 0.18117(13) 0.9371(3) 0.71978(15) 0.0213(6) Uani 1 1 d . . . . .
H3 H 0.144084 0.939405 0.721760 0.026 Uiso 1 1 calc R . . . .
C25 C 0.43508(16) 1.1071(5) 0.45337(17) 0.0368(9) Uani 1 1 d . . . . .
H25 H 0.443051 1.174754 0.425543 0.044 Uiso 1 1 calc R . . . .
C6 C 0.20211(14) 0.7094(4) 0.58740(17) 0.0292(8) Uani 1 1 d . . . . .
H6 H 0.182471 0.659592 0.557832 0.035 Uiso 1 1 calc R . . . .
C4 C 0.20454(12) 0.8597(3) 0.67424(15) 0.0191(6) Uani 1 1 d . . . . .
C21 C 0.40079(12) 1.0410(4) 0.54976(14) 0.0198(6) Uani 1 1 d . . . . .
C12 C 0.27336(12) 1.2103(3) 0.63933(15) 0.0204(6) Uani 1 1 d . . . . .
H12 H 0.290688 1.247888 0.673829 0.024 Uiso 1 1 calc R . . . .
C31 C 0.40606(12) 1.2533(3) 0.63779(13) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.21867(13) 1.2304(4) 0.62803(16) 0.0267(7) Uani 1 1 d . . . . .
H13 H 0.199687 1.283621 0.654406 0.032 Uiso 1 1 calc R . . . .
C35 C 0.48878(15) 1.3662(4) 0.67232(18) 0.0307(8) Uani 1 1 d . . . . .
H35 H 0.524294 1.360353 0.687274 0.037 Uiso 1 1 calc R . . . .
C7 C 0.25862(13) 0.7073(3) 0.58816(15) 0.0244(7) Uani 1 1 d . . . . .
H7 H 0.275633 0.655839 0.559451 0.029 Uiso 1 1 calc R . . . .
C0AA C 0.26940(13) 1.0054(3) 0.75770(14) 0.0188(6) Uani 1 1 d . . . . .
H0AA H 0.290639 1.055449 0.785786 0.023 Uiso 1 1 calc R . . . .
C16 C 0.27585(14) 1.0773(4) 0.54791(16) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.294888 1.026837 0.520594 0.030 Uiso 1 1 calc R . . . .
C14 C 0.19229(14) 1.1718(4) 0.57787(18) 0.0323(8) Uani 1 1 d . . . . .
H14 H 0.155446 1.183179 0.571132 0.039 Uiso 1 1 calc R . . . .
C34 C 0.46542(16) 1.4947(4) 0.6610(2) 0.0352(9) Uani 1 1 d . . . . .
H34 H 0.484956 1.574936 0.669046 0.042 Uiso 1 1 calc R . . . .
C32 C 0.38308(13) 1.3828(3) 0.62575(16) 0.0235(7) Uani 1 1 d . . . . .
H32 H 0.347902 1.388941 0.609696 0.028 Uiso 1 1 calc R . . . .
C36 C 0.45917(12) 1.2468(3) 0.66132(15) 0.0213(6) Uani 1 1 d . . . . .
H36 H 0.474859 1.161413 0.669687 0.026 Uiso 1 1 calc R . . . .
C23 C 0.43188(14) 0.8676(4) 0.48109(17) 0.0329(8) Uani 1 1 d . . . . .
H23 H 0.438223 0.775651 0.471957 0.039 Uiso 1 1 calc R . . . .
C8 C 0.28896(12) 0.7812(3) 0.63139(14) 0.0176(6) Uani 1 1 d . . . . .
C33 C 0.41255(15) 1.5018(4) 0.63764(19) 0.0330(8) Uani 1 1 d . . . . .
H33 H 0.396803 1.587402 0.629896 0.040 Uiso 1 1 calc R . . . .
C24 C 0.44396(14) 0.9702(5) 0.44045(16) 0.0347(9) Uani 1 1 d . . . . .
H24 H 0.458236 0.946357 0.404012 0.042 Uiso 1 1 calc R . . . .
C15 C 0.22087(15) 1.0960(4) 0.53757(18) 0.0332(8) Uani 1 1 d . . . . .
H15 H 0.203203 1.057546 0.503471 0.040 Uiso 1 1 calc R . . . .
C22 C 0.40991(14) 0.9030(4) 0.53644(16) 0.0253(7) Uani 1 1 d . . . . .
H22 H 0.401598 0.834566 0.563774 0.030 Uiso 1 1 calc R . . . .
C26 C 0.41416(14) 1.1441(4) 0.50812(15) 0.0298(8) Uani 1 1 d . . . . .
H26 H 0.409007 1.236570 0.517208 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Re1 P1 2.4948(8) . ?
Re1 O04 2.130(2) . ?
Re1 C03 1.954(3) . ?
Re1 C01 1.920(3) . ?
Re1 N1 2.189(3) . ?
Re1 C02 1.912(3) . ?
P1 C11 1.819(3) . ?
P1 C21 1.819(3) . ?
P1 C31 1.826(3) . ?
O04 C8 1.321(4) . ?
C03 O03 1.148(4) . ?
O06 C02 1.152(4) . ?
C01 O01 1.152(4) . ?
C11 C12 1.396(4) . ?
C11 C16 1.391(5) . ?
N1 C9 1.378(4) . ?
N1 C0AA 1.329(4) . ?
C1AA H1AA 0.9300 . ?
C1AA C3 1.374(5) . ?
C1AA C0AA 1.407(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(5) . ?
C5 C4 1.413(5) . ?
C9 C4 1.419(4) . ?
C9 C8 1.426(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.411(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.379(6) . ?
C25 C26 1.395(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.410(5) . ?
C21 C22 1.393(5) . ?
C21 C26 1.413(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C31 C32 1.400(4) . ?
C31 C36 1.398(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.393(5) . ?
C35 C36 1.388(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(4) . ?
C0AA H0AA 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.391(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(5) . ?
C36 H36 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.387(6) . ?
C23 C22 1.414(5) . ?
C33 H33 0.9300 . ?
C24 H24 0.9300 . ?
C15 H15 0.9300 . ?
C22 H22 0.9300 . ?
C26 H26 0.9300 . ?

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
O04 Re1 P1 84.21(7) . . ?
O04 Re1 N1 76.08(9) . . ?
C03 Re1 P1 175.95(9) . . ?
C03 Re1 O04 96.02(11) . . ?
C03 Re1 N1 93.20(11) . . ?
C01 Re1 P1 88.94(9) . . ?
C01 Re1 O04 97.21(11) . . ?
C01 Re1 C03 87.02(13) . . ?
C01 Re1 N1 173.27(11) . . ?
N1 Re1 P1 90.78(7) . . ?
C02 Re1 P1 91.53(9) . . ?
C02 Re1 O04 172.57(11) . . ?
C02 Re1 C03 88.65(13) . . ?
C02 Re1 C01 88.77(13) . . ?
C02 Re1 N1 97.96(11) . . ?
C11 P1 Re1 111.77(10) . . ?
C11 P1 C21 105.14(14) . . ?
C11 P1 C31 106.38(14) . . ?
C21 P1 Re1 115.27(11) . . ?
C21 P1 C31 102.03(15) . . ?
C31 P1 Re1 115.19(10) . . ?
C8 O04 Re1 116.05(18) . . ?
O03 C03 Re1 173.8(3) . . ?
O01 C01 Re1 178.7(3) . . ?
C12 C11 P1 118.9(2) . . ?
C16 C11 P1 121.3(2) . . ?
C16 C11 C12 119.2(3) . . ?
C9 N1 Re1 113.19(19) . . ?
C0AA N1 Re1 128.5(2) . . ?
C0AA N1 C9 118.3(3) . . ?
O06 C02 Re1 178.9(3) . . ?
C3 C1AA H1AA 120.1 . . ?
C3 C1AA C0AA 119.7(3) . . ?
C0AA C1AA H1AA 120.1 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
N1 C9 C4 122.6(3) . . ?
N1 C9 C8 116.0(3) . . ?
C4 C9 C8 121.4(3) . . ?
C1AA C3 H3 120.1 . . ?
C1AA C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C4 C9 118.4(3) . . ?
C3 C4 C5 124.6(3) . . ?
C3 C4 C9 117.0(3) . . ?
C22 C21 P1 120.9(3) . . ?
C22 C21 C26 119.6(3) . . ?
C26 C21 P1 119.5(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C32 C31 P1 123.6(2) . . ?
C36 C31 P1 117.5(2) . . ?
C36 C31 C32 118.8(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
N1 C0AA C1AA 122.6(3) . . ?
N1 C0AA H0AA 118.7 . . ?
C1AA C0AA H0AA 118.7 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 H34 120.3 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
O04 C8 C9 118.4(3) . . ?
O04 C8 C7 123.5(3) . . ?
C7 C8 C9 118.1(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?

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
C33 H33 O04 0.93 2.34 3.235(4) 162.4 1_565 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
Re1 P1 C11 C12 71.2(3) . . . . ?
Re1 P1 C11 C16 -100.0(3) . . . . ?
Re1 P1 C21 C22 19.7(3) . . . . ?
Re1 P1 C21 C26 -160.3(2) . . . . ?
Re1 P1 C31 C32 -134.7(2) . . . . ?
Re1 P1 C31 C36 49.2(3) . . . . ?
Re1 O04 C8 C9 -4.8(4) . . . . ?
Re1 O04 C8 C7 176.2(3) . . . . ?
Re1 N1 C9 C4 -178.6(2) . . . . ?
Re1 N1 C9 C8 1.5(3) . . . . ?
Re1 N1 C0AA C1AA 179.9(2) . . . . ?
P1 C11 C12 C13 -172.0(3) . . . . ?
P1 C11 C16 C15 170.7(3) . . . . ?
P1 C21 C22 C23 179.3(3) . . . . ?
P1 C21 C26 C25 -178.4(3) . . . . ?
P1 C31 C32 C33 -176.7(3) . . . . ?
P1 C31 C36 C35 176.0(3) . . . . ?
C11 P1 C21 C22 -103.9(3) . . . . ?
C11 P1 C21 C26 76.2(3) . . . . ?
C11 P1 C31 C32 -10.2(3) . . . . ?
C11 P1 C31 C36 173.7(2) . . . . ?
C11 C12 C13 C14 1.8(5) . . . . ?
C11 C16 C15 C14 0.4(6) . . . . ?
N1 C9 C4 C5 178.5(3) . . . . ?
N1 C9 C4 C3 -1.7(4) . . . . ?
N1 C9 C8 O04 2.1(4) . . . . ?
N1 C9 C8 C7 -178.8(3) . . . . ?
C1AA C3 C4 C5 -179.4(3) . . . . ?
C1AA C3 C4 C9 0.8(5) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C9 N1 C0AA C1AA -0.1(4) . . . . ?
C3 C1AA C0AA N1 -0.7(5) . . . . ?
C6 C5 C4 C9 0.8(5) . . . . ?
C6 C5 C4 C3 -179.0(3) . . . . ?
C6 C7 C8 O04 178.7(3) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C4 C9 C8 O04 -177.7(3) . . . . ?
C4 C9 C8 C7 1.3(5) . . . . ?
C21 P1 C11 C12 -163.0(3) . . . . ?
C21 P1 C11 C16 25.7(3) . . . . ?
C21 P1 C31 C32 99.7(3) . . . . ?
C21 P1 C31 C36 -76.4(3) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
C12 C13 C14 C15 -2.0(6) . . . . ?
C31 P1 C11 C12 -55.3(3) . . . . ?
C31 P1 C11 C16 133.4(3) . . . . ?
C31 P1 C21 C22 145.2(3) . . . . ?
C31 P1 C21 C26 -34.7(3) . . . . ?
C31 C32 C33 C34 0.7(6) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C35 C34 C33 C32 0.2(6) . . . . ?
C0AA N1 C9 C4 1.3(4) . . . . ?
C0AA N1 C9 C8 -178.5(3) . . . . ?
C0AA C1AA C3 C4 0.3(5) . . . . ?
C16 C11 C12 C13 -0.6(5) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?
C32 C31 C36 C35 -0.3(5) . . . . ?
C36 C31 C32 C33 -0.7(5) . . . . ?
C36 C35 C34 C33 -1.2(6) . . . . ?
C8 C9 C4 C5 -1.6(5) . . . . ?
C8 C9 C4 C3 178.2(3) . . . . ?
C24 C25 C26 C21 -1.6(6) . . . . ?
C24 C23 C22 C21 -0.3(5) . . . . ?
C22 C21 C26 C25 1.6(5) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C26 C25 C24 C23 0.6(6) . . . . ?
C26 C21 C22 C23 -0.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 130.6 64.7 'methanol (special position)'
2 0.000 0.000 0.500 130.6 64.7 'methanol (special position)'
3 0.500 0.500 0.000 130.6 64.7 'methanol (special position)'
4 0.500 0.500 0.500 130.6 64.7 'methanol (special position)'

_olex2_submission_special_instructions 'No special instructions were received'
