# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1969630'
loop_
_audit_author_name
_audit_author_address
'Peter J. Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-02-24 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_audit_creation_date             2020-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 N6 O6 Re S'
_chemical_formula_sum            'C28 H27 N6 O6 Re S'
_chemical_formula_weight         761.81
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   7.20011(12)
_cell_length_b                   7.20961(14)
_cell_length_c                   27.7581(7)
_cell_angle_alpha                91.5713(19)
_cell_angle_beta                 93.4633(18)
_cell_angle_gamma                108.3622(16)
_cell_volume                     1363.42(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7476
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.0190
_cell_measurement_theta_min      4.7740
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    9.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8184
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.086
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_min         4.794
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7992
_reflns_number_total             8184
_reflns_special_details          
;
 _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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.112
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0951P)²+4.4104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1246
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6196(12)
 0.3804(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C5(H5), C6(H6), C15(H15), C18(H18), C19(H19), C22(H22), C23(H23),
 C25(H25), C26(H26)
3.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.4492(13) 0.5097(13) 0.5904(3) 0.0286(17) Uani 1 1 d . . . . .
N1 N 0.4150(12) 0.3296(11) 0.6068(3) 0.0357(17) Uani 1 1 d . . . . .
O1 O 0.4193(9) 0.8262(9) 0.6541(2) 0.0309(13) Uani 1 1 d . . . . .
Re1 Re 0.66612(5) 0.76899(5) 0.62522(2) 0.02458(14) Uani 1 1 d . . . . .
S1 S 1.5668(3) 0.8042(4) 0.93318(7) 0.0320(5) Uani 1 1 d . . . . .
C2 C 0.8591(14) 1.0043(15) 0.6565(3) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.3265(10) 0.4830(11) 0.5498(2) 0.0284(16) Uani 1 1 d . . . . .
O2 O 0.2807(9) 0.8618(10) 0.7216(2) 0.0390(15) Uani 1 1 d . . . . .
C3 C 0.6876(12) 0.9253(14) 0.5698(3) 0.0323(19) Uani 1 1 d . . . . .
N3 N 0.6306(10) 0.6139(11) 0.6965(2) 0.0251(14) Uani 1 1 d . . . . .
O3 O 0.9733(10) 1.1446(11) 0.6715(2) 0.0447(17) Uani 1 1 d . . . . .
C4 C 0.8684(14) 0.6825(16) 0.6028(3) 0.038(2) Uani 1 1 d . . . . .
N4 N 1.0090(10) 0.6746(11) 0.7948(2) 0.0292(15) Uani 1 1 d . . . . .
H4 H 1.0973 0.7474 0.7768 0.035 Uiso 1 1 calc R . . . .
O4 O 0.7123(11) 1.0301(11) 0.5388(2) 0.0459(18) Uani 1 1 d . . . . .
C5 C 0.2689(14) 0.1925(15) 0.5772(4) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.2175 0.0558 0.5812 0.047 Uiso 1 1 calc R . . . .
N5 N 1.2786(10) 0.6880(11) 0.9883(3) 0.0305(16) Uani 1 1 d . . . . .
O5 O 0.9917(11) 0.6247(13) 0.5887(3) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.2162(13) 0.2931(15) 0.5420(3) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.1190 0.2408 0.5162 0.043 Uiso 1 1 calc R . . . .
N6 N 1.9516(12) 0.8187(13) 1.1623(3) 0.0401(19) Uani 1 1 d . . . . .
O6 O 0.6938(10) 0.4735(12) 0.7911(2) 0.0502(19) Uani 1 1 d . . . . .
C7 C 0.3100(13) 0.6376(15) 0.5186(3) 0.034(2) Uani 1 1 d . . . . .
H7A H 0.3022 0.7490 0.5385 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.1914 0.5880 0.4967 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.4254 0.6797 0.4997 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.5066(16) 0.2875(16) 0.6518(3) 0.043(2) Uani 1 1 d . . . . .
H8A H 0.6482 0.3118 0.6484 0.052 Uiso 1 1 calc R . . . .
H8B H 0.4468 0.1477 0.6584 0.052 Uiso 1 1 calc R . . . .
C9 C 0.4810(13) 0.4134(13) 0.6938(3) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.3479 0.4258 0.6904 0.042 Uiso 1 1 calc R . . . .
H9B H 0.4928 0.3485 0.7243 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4016(13) 0.8135(13) 0.7000(3) 0.0291(18) Uani 1 1 d . . . . .
C11 C 0.5535(13) 0.7425(13) 0.7276(3) 0.0301(18) Uani 1 1 d . . . . .
H11A H 0.6641 0.8570 0.7406 0.036 Uiso 1 1 calc R . . . .
H11B H 0.4934 0.6687 0.7553 0.036 Uiso 1 1 calc R . . . .
C12 C 0.8261(12) 0.6112(14) 0.7177(3) 0.0313(19) Uani 1 1 d . . . . .
H12A H 0.9262 0.7369 0.7117 0.038 Uiso 1 1 calc R . . . .
H12B H 0.8613 0.5058 0.7007 0.038 Uiso 1 1 calc R . . . .
C13 C 0.8342(13) 0.5793(14) 0.7724(3) 0.0321(19) Uani 1 1 d . . . . .
C14 C 1.0699(12) 0.6728(13) 0.8447(3) 0.0286(18) Uani 1 1 d . . . . .
C15 C 1.2691(12) 0.7352(14) 0.8575(3) 0.0295(18) Uani 1 1 d . . . . .
H15 H 1.3613 0.7745 0.8336 0.035 Uiso 1 1 calc R . . . .
C16 C 1.3317(11) 0.7393(12) 0.9061(3) 0.0254(17) Uani 1 1 d . . . . .
C17 C 1.1970(13) 0.6788(13) 0.9417(3) 0.0290(18) Uani 1 1 d . . . . .
C18 C 0.9962(13) 0.6159(14) 0.9278(3) 0.0325(19) Uani 1 1 d . . . . .
H18 H 0.9035 0.5755 0.9514 0.039 Uiso 1 1 calc R . . . .
C19 C 0.9323(14) 0.6124(15) 0.8797(3) 0.0327(19) Uani 1 1 d . . . . .
H19 H 0.7959 0.5692 0.8703 0.039 Uiso 1 1 calc R . . . .
C20 C 1.4679(12) 0.7491(12) 0.9894(3) 0.0263(17) Uani 1 1 d . . . . .
C21 C 1.5979(12) 0.7715(12) 1.0338(3) 0.0274(17) Uani 1 1 d . . . . .
C22 C 1.7994(13) 0.8265(14) 1.0337(3) 0.034(2) Uani 1 1 d . . . . .
H22 H 1.8583 0.8534 1.0039 0.041 Uiso 1 1 calc R . . . .
C23 C 1.9174(14) 0.8434(15) 1.0754(3) 0.036(2) Uani 1 1 d . . . . .
H23 H 2.0558 0.8823 1.0740 0.043 Uiso 1 1 calc R . . . .
C24 C 1.8349(12) 0.8036(12) 1.1203(3) 0.0276(17) Uani 1 1 d . . . . .
C25 C 1.6292(14) 0.7460(14) 1.1204(3) 0.035(2) Uani 1 1 d . . . . .
H25 H 1.5687 0.7160 1.1500 0.042 Uiso 1 1 calc R . . . .
C26 C 1.5154(13) 0.7329(13) 1.0783(3) 0.0312(19) Uani 1 1 d . . . . .
H26 H 1.3769 0.6966 1.0793 0.037 Uiso 1 1 calc R . . . .
C27 C 2.1609(15) 0.9023(17) 1.1634(3) 0.043(2) Uani 1 1 d . . . . .
H27A H 2.2103 0.8435 1.1368 0.064 Uiso 1 1 calc GR . . . .
H27B H 2.2196 0.8766 1.1943 0.064 Uiso 1 1 calc GR . . . .
H27C H 2.1959 1.0438 1.1600 0.064 Uiso 1 1 calc GR . . . .
C28 C 1.8633(15) 0.7732(17) 1.2076(3) 0.042(2) Uani 1 1 d . . . . .
H28A H 1.7944 0.8666 1.2153 0.063 Uiso 1 1 calc GR . . . .
H28B H 1.9658 0.7819 1.2333 0.063 Uiso 1 1 calc GR . . . .
H28C H 1.7699 0.6403 1.2050 0.063 Uiso 1 1 calc GR . . . .


_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 N1 1.341(11) . ?
C1 Re1 2.179(9) . ?
C1 N2 1.358(11) . ?
N1 C5 1.398(12) . ?
N1 C8 1.462(12) . ?
O1 Re1 2.142(6) . ?
O1 C10 1.290(10) . ?
Re1 C2 1.963(10) . ?
Re1 C3 1.916(9) . ?
Re1 N3 2.287(6) . ?
Re1 C4 1.887(10) . ?
S1 C16 1.726(8) . ?
S1 C20 1.759(7) . ?
C2 O3 1.133(12) . ?
N2 C6 1.353(12) . ?
N2 C7 1.460(12) . ?
O2 C10 1.218(10) . ?
C3 O4 1.146(11) . ?
N3 C9 1.503(11) . ?
N3 C11 1.501(11) . ?
N3 C12 1.499(10) . ?
C4 O5 1.175(12) . ?
N4 C13 1.335(12) . ?
N4 C14 1.429(10) . ?
C5 C6 1.339(14) . ?
N5 C17 1.378(11) . ?
N5 C20 1.292(11) . ?
N6 C24 1.375(11) . ?
N6 C27 1.434(13) . ?
N6 C28 1.444(11) . ?
O6 C13 1.214(11) . ?
C8 C9 1.513(13) . ?
C10 C11 1.523(12) . ?
C12 C13 1.542(11) . ?
C14 C15 1.382(12) . ?
C14 C19 1.407(12) . ?
C15 C16 1.394(12) . ?
C16 C17 1.408(11) . ?
C17 C18 1.398(12) . ?
C18 C19 1.383(12) . ?
C20 C21 1.474(11) . ?
C21 C22 1.378(12) . ?
C21 C26 1.400(11) . ?
C22 C23 1.372(12) . ?
C23 C24 1.411(12) . ?
C24 C25 1.407(12) . ?
C25 C26 1.370(13) . ?

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
N1 C1 Re1 123.3(6) . . ?
N1 C1 N2 104.4(7) . . ?
N2 C1 Re1 132.3(6) . . ?
C1 N1 C5 110.6(8) . . ?
C1 N1 C8 124.0(8) . . ?
C5 N1 C8 125.1(8) . . ?
C10 O1 Re1 118.1(5) . . ?
C1 Re1 N3 88.6(3) . . ?
O1 Re1 C1 85.0(3) . . ?
O1 Re1 N3 75.7(2) . . ?
C2 Re1 C1 179.3(3) . . ?
C2 Re1 O1 94.4(3) . . ?
C2 Re1 N3 91.6(3) . . ?
C3 Re1 C1 95.5(3) . . ?
C3 Re1 O1 98.6(3) . . ?
C3 Re1 C2 84.2(4) . . ?
C3 Re1 N3 172.6(3) . . ?
C4 Re1 C1 89.7(4) . . ?
C4 Re1 O1 171.9(3) . . ?
C4 Re1 C2 91.0(4) . . ?
C4 Re1 C3 88.0(4) . . ?
C4 Re1 N3 98.2(3) . . ?
C16 S1 C20 89.2(4) . . ?
O3 C2 Re1 175.2(7) . . ?
C1 N2 C7 125.2(7) . . ?
C6 N2 C1 111.5(8) . . ?
C6 N2 C7 123.3(7) . . ?
O4 C3 Re1 174.5(8) . . ?
C9 N3 Re1 115.0(5) . . ?
C11 N3 Re1 102.6(5) . . ?
C11 N3 C9 106.9(7) . . ?
C12 N3 Re1 110.1(5) . . ?
C12 N3 C9 111.6(7) . . ?
C12 N3 C11 110.1(6) . . ?
O5 C4 Re1 178.6(9) . . ?
C13 N4 C14 127.8(7) . . ?
C6 C5 N1 106.0(9) . . ?
C20 N5 C17 111.0(7) . . ?
C5 C6 N2 107.5(8) . . ?
C24 N6 C27 121.6(7) . . ?
C24 N6 C28 120.0(8) . . ?
C27 N6 C28 118.0(8) . . ?
N1 C8 C9 111.2(8) . . ?
N3 C9 C8 112.1(7) . . ?
O1 C10 C11 115.2(7) . . ?
O2 C10 O1 124.7(8) . . ?
O2 C10 C11 120.0(7) . . ?
N3 C11 C10 112.3(6) . . ?
N3 C12 C13 114.4(7) . . ?
N4 C13 C12 112.8(7) . . ?
O6 C13 N4 125.8(8) . . ?
O6 C13 C12 121.3(8) . . ?
C15 C14 N4 117.5(7) . . ?
C15 C14 C19 121.2(8) . . ?
C19 C14 N4 121.3(8) . . ?
C14 C15 C16 118.4(7) . . ?
C15 C16 S1 129.6(6) . . ?
C15 C16 C17 121.5(8) . . ?
C17 C16 S1 108.9(6) . . ?
N5 C17 C16 115.5(8) . . ?
N5 C17 C18 125.6(7) . . ?
C18 C17 C16 118.9(7) . . ?
C19 C18 C17 120.2(8) . . ?
C18 C19 C14 119.8(8) . . ?
N5 C20 S1 115.3(6) . . ?
N5 C20 C21 124.1(7) . . ?
C21 C20 S1 120.5(6) . . ?
C22 C21 C20 123.0(7) . . ?
C22 C21 C26 117.6(8) . . ?
C26 C21 C20 119.3(8) . . ?
C23 C22 C21 122.0(8) . . ?
C22 C23 C24 120.6(8) . . ?
N6 C24 C23 121.1(8) . . ?
N6 C24 C25 121.4(8) . . ?
C25 C24 C23 117.5(8) . . ?
C26 C25 C24 120.5(8) . . ?
C25 C26 C21 121.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6196(12)
2 0.3804(12)

####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1969631'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H30 N5 O6 Re, C H2 Cl2'
_chemical_formula_sum            'C30 H32 Cl2 N5 O6 Re'
_chemical_formula_weight         815.70
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.6976(11)
_cell_length_b                   11.3209(5)
_cell_length_c                   19.2779(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.671(7)
_cell_angle_gamma                90
_cell_volume                     3226.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    136(5)
_cell_measurement_theta_max      76.0990
_cell_measurement_theta_min      4.5790
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    9.310
_exptl_absorpt_correction_T_max  0.98425
_exptl_absorpt_correction_T_min  0.98425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1616
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17006
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         4.603
_diffrn_ambient_temperature      136(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5521
_reflns_number_total             6591
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.348
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.049
_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)+(0.0643P)²+15.8056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1394
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C10(H10A,H10B), C8(H8A,H8B), C9(H9A,H9B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C19(H19), C15(H15), C18(H18), C16(H16), C20(H20), C6(H6), C5(H5),
 C26(H26), C27(H27), C21(H21), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Re01 Re 0.90378(2) 0.81506(2) 0.65737(2) 0.03532(12) Uani 1 1 d . . . . .
Cl2 Cl 0.6820(3) 0.5834(4) 0.8215(2) 0.1218(14) Uani 1 1 d . . . . .
O1 O 1.0011(3) 0.8691(4) 0.7611(2) 0.0387(10) Uani 1 1 d . . . . .
O6 O 0.9634(4) 0.6435(4) 0.5097(2) 0.0425(11) Uani 1 1 d . . . . .
O2 O 1.1242(4) 0.8183(4) 0.8541(2) 0.0405(10) Uani 1 1 d . . . . .
N3 N 1.0287(4) 0.7040(4) 0.6697(3) 0.0316(10) Uani 1 1 d . . . . .
Cl1 Cl 0.5968(5) 0.4711(4) 0.9140(4) 0.180(3) Uani 1 1 d . . . . .
O3 O 0.8229(4) 0.6163(5) 0.7265(3) 0.0568(14) Uani 1 1 d . . . . .
N1 N 1.0563(5) 0.9694(5) 0.6278(3) 0.0495(16) Uani 1 1 d . . . . .
N4 N 0.8801(4) 0.5011(5) 0.5415(3) 0.0363(11) Uani 1 1 d . . . . .
H4 H 0.8746 0.4628 0.5795 0.044 Uiso 1 1 calc R . . . .
O4 O 0.7721(4) 0.7583(5) 0.5029(3) 0.0546(14) Uani 1 1 d . . . . .
C13 C 0.9478(5) 0.5811(5) 0.5559(3) 0.0343(13) Uani 1 1 d . . . . .
O5 O 0.7486(4) 0.9687(6) 0.6679(3) 0.0663(17) Uani 1 1 d . . . . .
C12 C 1.0074(5) 0.5819(5) 0.6372(3) 0.0348(13) Uani 1 1 d . . . . .
H12A H 0.9765 0.5369 0.6658 0.042 Uiso 1 1 calc R . . . .
H12B H 1.0649 0.5408 0.6423 0.042 Uiso 1 1 calc R . . . .
N2 N 0.9274(6) 1.0531(5) 0.5741(3) 0.060(2) Uani 1 1 d . . . . .
C14 C 0.8175(5) 0.4728(5) 0.4717(3) 0.0366(13) Uani 1 1 d . . . . .
C10 C 1.0731(5) 0.6891(5) 0.7511(3) 0.0360(13) Uani 1 1 d . . . . .
H10A H 1.1375 0.6677 0.7619 0.043 Uiso 1 1 calc R . . . .
H10B H 1.0435 0.6235 0.7683 0.043 Uiso 1 1 calc R . . . .
C11 C 1.0675(5) 0.8014(6) 0.7932(3) 0.0367(13) Uani 1 1 d . . . . .
C1 C 0.9652(6) 0.9551(6) 0.6140(3) 0.0454(17) Uani 1 1 d . . . . .
C17 C 0.6940(5) 0.3993(7) 0.3348(4) 0.0457(15) Uani 1 1 d . . . . .
C19 C 0.7669(5) 0.3702(6) 0.4665(4) 0.0407(14) Uani 1 1 d . . . . .
H19 H 0.7735 0.3254 0.5097 0.049 Uiso 1 1 calc R . . . .
C8 C 1.1254(6) 0.8835(6) 0.6645(4) 0.0488(17) Uani 1 1 d . . . . .
H8A H 1.1391 0.8899 0.7184 0.059 Uiso 1 1 calc R . . . .
H8B H 1.1814 0.9024 0.6539 0.059 Uiso 1 1 calc R . . . .
C3 C 0.8217(5) 0.7749(6) 0.5608(4) 0.0435(15) Uani 1 1 d . . . . .
C15 C 0.8022(5) 0.5435(6) 0.4091(4) 0.0428(15) Uani 1 1 d . . . . .
H15 H 0.8329 0.6166 0.4121 0.051 Uiso 1 1 calc R . . . .
C4 C 0.8067(6) 0.9118(7) 0.6642(4) 0.0494(17) Uani 1 1 d . . . . .
C2 C 0.8546(5) 0.6871(6) 0.7012(4) 0.0402(14) Uani 1 1 d . . . . .
N5 N 0.4075(5) 0.1289(8) -0.0576(4) 0.0632(19) Uani 1 1 d . . . . .
C18 C 0.7071(5) 0.3325(6) 0.3994(4) 0.0439(15) Uani 1 1 d . . . . .
H18 H 0.6745 0.2610 0.3969 0.053 Uiso 1 1 calc R . . . .
C16 C 0.7413(5) 0.5049(6) 0.3426(4) 0.0452(16) Uani 1 1 d . . . . .
H16 H 0.7315 0.5531 0.3003 0.054 Uiso 1 1 calc R . . . .
C9 C 1.0974(5) 0.7561(6) 0.6405(4) 0.0432(15) Uani 1 1 d . . . . .
H9A H 1.0729 0.7536 0.5860 0.052 Uiso 1 1 calc R . . . .
H9B H 1.1521 0.7058 0.6565 0.052 Uiso 1 1 calc R . . . .
C20 C 0.6421(5) 0.3595(7) 0.2605(4) 0.0492(16) Uani 1 1 d . . . . .
H20 H 0.6325 0.4162 0.2223 0.059 Uiso 1 1 calc R . . . .
C6 C 0.9921(9) 1.1257(7) 0.5647(4) 0.076(4) Uani 1 1 d . . . . .
H6 H 0.9815 1.1991 0.5392 0.092 Uiso 1 1 calc R . . . .
C5 C 1.0729(8) 1.0759(7) 0.5974(4) 0.067(3) Uani 1 1 d . . . . .
H5 H 1.1301 1.1065 0.5997 0.080 Uiso 1 1 calc R . . . .
C7 C 0.8313(8) 1.0771(7) 0.5418(4) 0.075(3) Uani 1 1 d . . . . .
H7A H 0.7985 1.0027 0.5268 0.112 Uiso 1 1 calc GR . . . .
H7B H 0.8205 1.1282 0.4986 0.112 Uiso 1 1 calc GR . . . .
H7C H 0.8101 1.1168 0.5781 0.112 Uiso 1 1 calc GR . . . .
C26 C 0.4456(6) 0.0962(8) 0.0744(4) 0.0549(18) Uani 1 1 d . . . . .
H26 H 0.4025 0.0340 0.0652 0.066 Uiso 1 1 calc R . . . .
C25 C 0.4576(6) 0.1589(8) 0.0144(4) 0.0539(18) Uani 1 1 d . . . . .
C29 C 0.3446(6) 0.0315(9) -0.0725(5) 0.061(2) Uani 1 1 d . . . . .
H29A H 0.3765 -0.0405 -0.0498 0.091 Uiso 1 1 calc GR . . . .
H29B H 0.3177 0.0201 -0.1258 0.091 Uiso 1 1 calc GR . . . .
H29C H 0.2967 0.0489 -0.0519 0.091 Uiso 1 1 calc GR . . . .
C27 C 0.4966(6) 0.1253(8) 0.1465(5) 0.0550(19) Uani 1 1 d . . . . .
H27 H 0.4881 0.0815 0.1857 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5600(6) 0.2171(8) 0.1632(4) 0.0535(18) Uani 1 1 d . . . . .
C21 C 0.6067(6) 0.2529(8) 0.2400(5) 0.0555(19) Uani 1 1 d . . . . .
H21 H 0.6119 0.1962 0.2775 0.067 Uiso 1 1 calc R . . . .
C23 C 0.5731(6) 0.2765(8) 0.1040(5) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.6172 0.3373 0.1137 0.070 Uiso 1 1 calc R . . . .
C24 C 0.5232(7) 0.2487(9) 0.0313(5) 0.062(2) Uani 1 1 d . . . . .
H24 H 0.5337 0.2913 -0.0075 0.075 Uiso 1 1 calc R . . . .
C28 C 0.4189(8) 0.1939(11) -0.1178(6) 0.081(3) Uani 1 1 d . . . . .
H28A H 0.4136 0.2786 -0.1097 0.121 Uiso 1 1 calc GR . . . .
H28B H 0.3721 0.1702 -0.1639 0.121 Uiso 1 1 calc GR . . . .
H28C H 0.4788 0.1772 -0.1209 0.121 Uiso 1 1 calc GR . . . .
C30 C 0.6092(8) 0.6001(12) 0.8696(8) 0.096(4) Uani 1 1 d . . . . .
H30A H 0.5493 0.6248 0.8353 0.115 Uiso 1 1 calc R . . . .
H30B H 0.6319 0.6635 0.9066 0.115 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
Re01 O1 2.156(4) . ?
Re01 N3 2.273(5) . ?
Re01 C1 2.164(7) . ?
Re01 C3 1.928(8) . ?
Re01 C4 1.916(8) . ?
Re01 C2 1.962(7) . ?
Cl2 C30 1.705(13) . ?
O1 C11 1.274(8) . ?
O6 C13 1.224(8) . ?
O2 C11 1.225(8) . ?
N3 C12 1.508(7) . ?
N3 C10 1.498(8) . ?
N3 C9 1.495(8) . ?
Cl1 C30 1.738(16) . ?
O3 C2 1.136(9) . ?
N1 C1 1.373(11) . ?
N1 C8 1.451(11) . ?
N1 C5 1.403(9) . ?
N4 H4 0.8800 . ?
N4 C13 1.352(8) . ?
N4 C14 1.411(8) . ?
O4 C3 1.142(9) . ?
C13 C12 1.531(9) . ?
O5 C4 1.139(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N2 C1 1.367(9) . ?
N2 C6 1.365(14) . ?
N2 C7 1.450(14) . ?
C14 C19 1.392(9) . ?
C14 C15 1.399(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.527(8) . ?
C17 C18 1.412(11) . ?
C17 C16 1.388(11) . ?
C17 C20 1.461(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.533(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(10) . ?
N5 C25 1.388(10) . ?
N5 C29 1.443(11) . ?
N5 C28 1.435(13) . ?
C18 H18 0.9500 . ?
C16 H16 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.332(12) . ?
C6 H6 0.9500 . ?
C6 C5 1.337(16) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.424(12) . ?
C26 C27 1.389(11) . ?
C25 C24 1.405(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C22 1.400(12) . ?
C22 C21 1.471(11) . ?
C22 C23 1.396(13) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.392(12) . ?
C24 H24 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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
O1 Re01 N3 75.13(18) . . ?
O1 Re01 C1 83.2(2) . . ?
C1 Re01 N3 88.0(2) . . ?
C3 Re01 O1 175.4(2) . . ?
C3 Re01 N3 104.1(2) . . ?
C3 Re01 C1 92.3(3) . . ?
C3 Re01 C2 90.6(3) . . ?
C4 Re01 O1 96.1(3) . . ?
C4 Re01 N3 170.6(2) . . ?
C4 Re01 C1 94.3(3) . . ?
C4 Re01 C3 85.0(3) . . ?
C4 Re01 C2 87.4(3) . . ?
C2 Re01 O1 93.9(2) . . ?
C2 Re01 N3 89.8(2) . . ?
C2 Re01 C1 176.8(3) . . ?
C11 O1 Re01 119.3(4) . . ?
C12 N3 Re01 113.6(4) . . ?
C10 N3 Re01 104.6(3) . . ?
C10 N3 C12 106.9(4) . . ?
C9 N3 Re01 116.7(4) . . ?
C9 N3 C12 107.0(5) . . ?
C9 N3 C10 107.4(5) . . ?
C1 N1 C8 125.1(6) . . ?
C1 N1 C5 110.4(8) . . ?
C5 N1 C8 124.4(8) . . ?
C13 N4 H4 116.8 . . ?
C13 N4 C14 126.5(5) . . ?
C14 N4 H4 116.8 . . ?
O6 C13 N4 125.0(6) . . ?
O6 C13 C12 122.5(6) . . ?
N4 C13 C12 112.4(5) . . ?
N3 C12 C13 113.8(5) . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C1 N2 C7 125.8(8) . . ?
C6 N2 C1 111.3(9) . . ?
C6 N2 C7 122.9(7) . . ?
C19 C14 N4 117.0(6) . . ?
C19 C14 C15 119.2(6) . . ?
C15 C14 N4 123.7(6) . . ?
N3 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
N3 C10 C11 111.9(5) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
O1 C11 C10 115.2(6) . . ?
O2 C11 O1 125.7(6) . . ?
O2 C11 C10 119.0(6) . . ?
N1 C1 Re01 125.6(5) . . ?
N2 C1 Re01 130.4(7) . . ?
N2 C1 N1 103.8(7) . . ?
C18 C17 C20 124.5(7) . . ?
C16 C17 C18 116.9(7) . . ?
C16 C17 C20 118.2(7) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(6) . . ?
C18 C19 H19 119.5 . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C9 113.1(7) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O4 C3 Re01 175.9(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(7) . . ?
C16 C15 H15 120.6 . . ?
O5 C4 Re01 179.5(8) . . ?
O3 C2 Re01 176.8(6) . . ?
C25 N5 C29 120.4(7) . . ?
C25 N5 C28 120.0(8) . . ?
C28 N5 C29 119.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C16 H16 118.4 . . ?
C15 C16 C17 123.2(7) . . ?
C15 C16 H16 118.4 . . ?
N3 C9 C8 115.3(5) . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C17 C20 H20 116.2 . . ?
C21 C20 C17 127.6(8) . . ?
C21 C20 H20 116.2 . . ?
N2 C6 H6 125.9 . . ?
C5 C6 N2 108.3(7) . . ?
C5 C6 H6 125.9 . . ?
N1 C5 H5 126.9 . . ?
C6 C5 N1 106.2(9) . . ?
C6 C5 H5 126.9 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.3(8) . . ?
N5 C25 C26 120.3(8) . . ?
N5 C25 C24 122.3(8) . . ?
C24 C25 C26 117.3(8) . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C22 122.1(8) . . ?
C22 C27 H27 118.9 . . ?
C27 C22 C21 120.7(8) . . ?
C23 C22 C27 117.3(8) . . ?
C23 C22 C21 122.0(8) . . ?
C20 C21 C22 124.4(8) . . ?
C20 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(8) . . ?
C24 C23 H23 119.1 . . ?
C25 C24 H24 119.4 . . ?
C23 C24 C25 121.2(8) . . ?
C23 C24 H24 119.4 . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl2 C30 Cl1 112.4(7) . . ?
Cl2 C30 H30A 109.1 . . ?
Cl2 C30 H30B 109.1 . . ?
Cl1 C30 H30A 109.1 . . ?
Cl1 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
