# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pdn2008
_database_code_depnum_ccdc_archive 'CCDC 2098558'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H53 B2 F8 Ir N6 O3'
_chemical_formula_weight         1103.76

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.58820(10)
_cell_length_b                   13.3127(2)
_cell_length_c                   20.2920(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.6720(10)
_cell_angle_gamma                90
_cell_volume                     2319.87(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13701
_cell_measurement_theta_min      4.3610
_cell_measurement_theta_max      76.5510

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    6.258
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.477
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23557
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.971
_diffrn_reflns_theta_max         76.724
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_total             9669
_reflns_number_gt                9349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.8788P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9669
_refine_ls_number_parameters     694
_refine_ls_number_restraints     488
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.0971(10) 0.3309(7) 0.2351(4) 0.0366(17) Uani 1 1 d . . . . .
H1 H 0.027561 0.384235 0.237535 0.044 Uiso 1 1 calc R U . . .
C2 C 0.0535(9) 0.2392(6) 0.2598(3) 0.0448(16) Uani 1 1 d . . . . .
H2 H -0.044440 0.230604 0.278048 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1562(10) 0.1606(5) 0.2572(4) 0.0500(17) Uani 1 1 d . . . . .
H3 H 0.128038 0.097782 0.273134 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3007(9) 0.1752(5) 0.2310(3) 0.0438(14) Uani 1 1 d . . . . .
H4 H 0.371319 0.122292 0.229504 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3416(8) 0.2687(5) 0.2066(3) 0.0354(12) Uani 1 1 d . . . . .
C6 C 0.4903(7) 0.2951(5) 0.1764(3) 0.0345(12) Uani 1 1 d . . . . .
C7 C 0.6181(9) 0.2304(6) 0.1755(4) 0.0462(16) Uani 1 1 d . . . . .
H7 H 0.612531 0.167396 0.195118 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7533(8) 0.2614(6) 0.1451(4) 0.0500(18) Uani 1 1 d . . . . .
H8 H 0.839247 0.218978 0.144447 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7616(8) 0.3543(6) 0.1160(4) 0.0525(19) Uani 1 1 d . . . . .
H9 H 0.852259 0.373567 0.094768 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6355(7) 0.4199(5) 0.1179(3) 0.0407(14) Uani 1 1 d . . . . .
H10 H 0.642721 0.482838 0.098306 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4987(6) 0.3918(4) 0.1491(3) 0.0306(11) Uani 1 1 d . . . . .
C12 C 0.4411(8) 0.6801(5) 0.1341(4) 0.0401(14) Uani 1 1 d . . . . .
H12 H 0.452790 0.684245 0.179621 0.048 Uiso 1 1 calc R U . . .
C13 C 0.4897(9) 0.7600(6) 0.0959(4) 0.0517(18) Uani 1 1 d . . . . .
H13 H 0.532186 0.817152 0.115337 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4737(10) 0.7530(6) 0.0288(5) 0.059(2) Uani 1 1 d . . . . .
H14 H 0.508789 0.804561 0.001840 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4054(10) 0.6691(7) 0.0018(4) 0.056(2) Uani 1 1 d . . . . .
H15 H 0.391932 0.665167 -0.043657 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3558(8) 0.5900(6) 0.0410(3) 0.0408(14) Uani 1 1 d . . . . .
C17 C 0.2766(8) 0.4952(8) 0.0197(3) 0.051(3) Uani 1 1 d . . . . .
C18 C 0.2417(8) 0.4744(12) -0.0461(3) 0.0543(16) Uani 1 1 d . . . . .
H18 H 0.271264 0.519049 -0.078860 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1643(10) 0.3886(8) -0.0622(4) 0.059(2) Uani 1 1 d . . . . .
H19 H 0.137668 0.375311 -0.105866 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1254(8) 0.3208(7) -0.0130(4) 0.0529(19) Uani 1 1 d . . . . .
H20 H 0.074854 0.261219 -0.023972 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1617(7) 0.3418(6) 0.0528(3) 0.0428(15) Uani 1 1 d . . . . .
H21 H 0.135185 0.295939 0.085419 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2360(7) 0.4293(5) 0.0699(3) 0.0352(12) Uani 1 1 d . . . . .
C23 C -0.0175(7) 0.5819(5) 0.1463(3) 0.0368(12) Uani 1 1 d . . . . .
H23 H -0.018492 0.553388 0.104436 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1407(8) 0.6413(6) 0.1648(4) 0.0453(15) Uani 1 1 d . . . . .
H24 H -0.221560 0.654821 0.135210 0.054 Uiso 1 1 calc R U . . .
C25 C -0.1427(8) 0.6803(6) 0.2271(4) 0.0496(17) Uani 1 1 d . . . . .
H25 H -0.227377 0.718024 0.241008 0.060 Uiso 1 1 calc R U . . .
C26 C -0.0175(8) 0.6632(5) 0.2694(3) 0.0413(14) Uani 1 1 d . . . . .
H26 H -0.016468 0.689935 0.311739 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1062(9) 0.6057(5) 0.2475(4) 0.0299(15) Uani 1 1 d . . . . .
C28 C 0.2505(6) 0.5899(4) 0.2865(3) 0.0268(10) Uani 1 1 d . . . . .
C29 C 0.2737(7) 0.6308(4) 0.3485(3) 0.0319(11) Uani 1 1 d . . . . .
H29 H 0.195432 0.667708 0.368604 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4161(7) 0.6157(4) 0.3803(3) 0.0301(11) Uani 1 1 d . . . . .
C31 C 0.5339(7) 0.5641(4) 0.3489(3) 0.0326(11) Uani 1 1 d . . . . .
H31 H 0.631102 0.555699 0.368850 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5022(7) 0.5255(4) 0.2868(3) 0.0307(11) Uani 1 1 d . . . . .
H32 H 0.580087 0.490053 0.265466 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3203(7) 0.6587(5) 0.4863(3) 0.0362(13) Uani 1 1 d . . . . .
H33 H 0.226081 0.629828 0.473505 0.043 Uiso 1 1 calc R U . . .
C34 C 0.5880(8) 0.7045(5) 0.4645(3) 0.0371(13) Uani 1 1 d . . . . .
H34 H 0.675791 0.679585 0.438768 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5673(9) 0.8180(5) 0.4571(4) 0.0472(16) Uani 1 1 d . . . . .
H35A H 0.500806 0.833783 0.419585 0.057 Uiso 1 1 calc R U . . .
H35B H 0.666968 0.851040 0.451768 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4898(10) 0.8502(5) 0.5227(4) 0.0470(16) Uani 1 1 d . . . . .
H36A H 0.552286 0.900788 0.545014 0.056 Uiso 1 1 calc R U . . .
H36B H 0.386761 0.877574 0.514224 0.056 Uiso 1 1 calc R U . . .
C37 C 0.4797(9) 0.7552(5) 0.5643(3) 0.0355(13) Uani 1 1 d . . . . .
C38 C 0.6132(7) 0.6874(5) 0.5390(3) 0.0358(12) Uani 1 1 d . . . . .
C39 C 0.1951(9) 0.6960(6) 0.5870(4) 0.0503(17) Uani 1 1 d . . . . .
H39A H 0.111963 0.661145 0.564740 0.075 Uiso 1 1 calc R U . . .
H39B H 0.161618 0.762639 0.598050 0.075 Uiso 1 1 calc R U . . .
H39C H 0.223139 0.660448 0.626566 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4772(10) 0.7728(6) 0.6378(4) 0.0527(18) Uani 1 1 d . . . . .
H40A H 0.390555 0.815144 0.648412 0.079 Uiso 1 1 calc R U . . .
H40B H 0.572333 0.804839 0.651479 0.079 Uiso 1 1 calc R U . . .
H40C H 0.467089 0.709650 0.660163 0.079 Uiso 1 1 calc R U . . .
C41 C 0.6055(10) 0.5788(5) 0.5614(4) 0.0496(17) Uani 1 1 d . . . . .
H41A H 0.615821 0.575875 0.608502 0.074 Uiso 1 1 calc R U . . .
H41B H 0.688538 0.541458 0.541695 0.074 Uiso 1 1 calc R U . . .
H41C H 0.507334 0.550334 0.548132 0.074 Uiso 1 1 calc R U . . .
C42 C 0.7729(9) 0.7321(7) 0.5583(4) 0.0564(19) Uani 1 1 d . . . . .
H42A H 0.795327 0.717227 0.603750 0.085 Uiso 1 1 calc R U . . .
H42B H 0.770738 0.803536 0.552111 0.085 Uiso 1 1 calc R U . . .
H42C H 0.852038 0.703245 0.531173 0.085 Uiso 1 1 calc R U . . .
N1 N 0.2368(6) 0.3463(4) 0.2076(2) 0.0288(9) Uani 1 1 d . . . . .
N2 N 0.3773(6) 0.5962(4) 0.1078(2) 0.0312(10) Uani 1 1 d . . . . .
N3 N 0.1043(5) 0.5638(4) 0.1869(2) 0.0282(9) Uani 1 1 d . . . . .
N4 N 0.3646(5) 0.5370(4) 0.2563(2) 0.0270(9) Uani 1 1 d . . . . .
N5 N 0.4395(6) 0.6544(4) 0.4453(2) 0.0342(11) Uani 1 1 d . . . . .
N6 N 0.3306(7) 0.7017(4) 0.5437(3) 0.0374(11) Uani 1 1 d . . . . .
Ir1 Ir 0.30412(2) 0.47597(3) 0.16160(2) 0.02659(7) Uani 1 1 d . . . . .
B1 B 0.9687(14) 0.4807(12) 0.4265(6) 0.058(4) Uani 0.48(2) 1 d D U P A 1
F1 F 1.1075(16) 0.4851(14) 0.4572(10) 0.083(4) Uani 0.48(2) 1 d D U P A 1
F2 F 0.912(2) 0.5758(12) 0.4180(10) 0.087(5) Uani 0.48(2) 1 d D U P A 1
F3 F 0.982(3) 0.4363(11) 0.3669(6) 0.092(4) Uani 0.48(2) 1 d D U P A 1
F4 F 0.867(2) 0.4276(18) 0.4631(10) 0.099(6) Uani 0.48(2) 1 d D U P A 1
B1B B 0.9651(15) 0.4790(14) 0.4249(7) 0.057(3) Uani 0.52(2) 1 d D U P A 2
F1B F 1.1193(12) 0.4653(13) 0.4211(11) 0.083(4) Uani 0.52(2) 1 d D U P A 2
F2B F 0.945(3) 0.5798(12) 0.4387(11) 0.089(5) Uani 0.52(2) 1 d D U P A 2
F3B F 0.896(2) 0.4540(13) 0.3665(7) 0.095(5) Uani 0.52(2) 1 d D U P A 2
F4B F 0.910(2) 0.4193(17) 0.4737(8) 0.088(5) Uani 0.52(2) 1 d D U P A 2
B2 B 0.2256(16) 0.4829(11) 0.7290(7) 0.088(3) Uani 0.694(11) 1 d D U P B 1
F5 F 0.3431(16) 0.5378(11) 0.7062(9) 0.110(5) Uani 0.694(11) 1 d D U P B 1
F6 F 0.1120(17) 0.4626(14) 0.6823(7) 0.141(5) Uani 0.694(11) 1 d D U P B 1
F7 F 0.2729(15) 0.3995(7) 0.7619(7) 0.116(4) Uani 0.694(11) 1 d D U P B 1
F8 F 0.1571(13) 0.5408(9) 0.7767(7) 0.121(4) Uani 0.694(11) 1 d D U P B 1
B2B B 0.225(3) 0.4690(17) 0.7114(13) 0.102(5) Uani 0.306(11) 1 d D U P B 2
F5B F 0.356(3) 0.510(2) 0.6899(18) 0.103(7) Uani 0.306(11) 1 d D U P B 2
F6B F 0.208(3) 0.3780(15) 0.6801(13) 0.115(6) Uani 0.306(11) 1 d D U P B 2
F7B F 0.213(4) 0.453(2) 0.7769(11) 0.134(7) Uani 0.306(11) 1 d D U P B 2
F8B F 0.103(3) 0.528(2) 0.6926(17) 0.121(7) Uani 0.306(11) 1 d D U P B 2
C43 C 0.3262(17) -0.1287(8) 0.2804(6) 0.085(3) Uani 1 1 d . . . C 2
H43A H 0.361658 -0.063099 0.295032 0.102 Uiso 1 1 calc R U . C 2
H43B H 0.264107 -0.157480 0.315256 0.102 Uiso 1 1 calc R U . C 2
C44 C 0.2272(13) -0.1164(7) 0.2205(6) 0.077(3) Uani 1 1 d . . . C 2
H44A H 0.204917 -0.181817 0.201583 0.093 Uiso 1 1 calc R U . C 2
H44B H 0.129150 -0.085578 0.232392 0.093 Uiso 1 1 calc R U . C 2
C45 C 0.2077(12) -0.0360(15) 0.1182(6) 0.088(4) Uani 1 1 d . . . C 2
H45A H 0.114465 -0.000856 0.131740 0.106 Uiso 1 1 calc R U . C 2
H45B H 0.176487 -0.098568 0.097434 0.106 Uiso 1 1 calc R U . C 2
C46 C 0.2921(18) 0.0250(12) 0.0716(6) 0.102(4) Uani 1 1 d . . . C 2
H46A H 0.328050 0.085100 0.093028 0.153 Uiso 1 1 calc R U . C 2
H46B H 0.224566 0.042409 0.035365 0.153 Uiso 1 1 calc R U . C 2
H46C H 0.379679 -0.012143 0.055588 0.153 Uiso 1 1 calc R U . C 2
O1 O 0.4559(11) -0.1901(5) 0.2698(4) 0.085(2) Uani 1 1 d . . . C 2
H1A H 0.529365 -0.155575 0.257907 0.128 Uiso 1 1 calc R U . C 2
O2 O 0.3023(7) -0.0561(5) 0.1735(4) 0.0638(16) Uani 1 1 d . . . C 2
O3 O 0.9580(13) 0.3229(8) 0.5925(6) 0.109(3) Uiso 1 1 d D . . D 2
H1W H 0.857(10) 0.327(12) 0.568(7) 0.163 Uiso 1 1 d D U . E 2
H2W H 0.955(18) 0.389(6) 0.616(7) 0.163 Uiso 1 1 d D U . F 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
C1 N1 1.345(10) . ?
C1 C2 1.373(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.371(8) . ?
C5 C6 1.465(9) . ?
C6 C7 1.395(9) . ?
C6 C11 1.404(9) . ?
C7 C8 1.384(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(9) . ?
C10 H10 0.9300 . ?
C11 Ir1 2.030(5) . ?
C12 N2 1.351(9) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(10) . ?
C15 H15 0.9300 . ?
C16 N2 1.367(8) . ?
C16 C17 1.496(13) . ?
C17 C18 1.391(9) . ?
C17 C22 1.393(11) . ?
C18 C19 1.360(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(10) . ?
C21 H21 0.9300 . ?
C22 Ir1 2.040(6) . ?
C23 N3 1.346(7) . ?
C23 C24 1.377(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(10) . ?
C26 H26 0.9300 . ?
C27 N3 1.350(9) . ?
C27 C28 1.478(10) . ?
C28 N4 1.359(7) . ?
C28 C29 1.383(8) . ?
C29 C30 1.391(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(8) . ?
C30 N5 1.428(7) . ?
C31 C32 1.384(8) . ?
C31 H31 0.9300 . ?
C32 N4 1.337(7) . ?
C32 H32 0.9300 . ?
C33 N6 1.300(8) . ?
C33 N5 1.328(8) . ?
C33 H33 0.9300 . ?
C34 N5 1.487(8) . ?
C34 C35 1.528(10) . ?
C34 C38 1.541(9) . ?
C34 H34 0.9800 . ?
C35 C36 1.555(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.525(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C40 1.509(9) . ?
C37 N6 1.519(9) . ?
C37 C38 1.552(9) . ?
C38 C41 1.517(9) . ?
C38 C42 1.541(10) . ?
C39 N6 1.469(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 Ir1 2.049(5) . ?
N2 Ir1 2.041(5) . ?
N3 Ir1 2.144(4) . ?
N4 Ir1 2.144(4) . ?
B1 F1 1.340(9) . ?
B1 F4 1.352(9) . ?
B1 F3 1.353(10) . ?
B1 F2 1.368(10) . ?
B1B F1B 1.340(11) . ?
B1B F4B 1.358(12) . ?
B1B F3B 1.362(12) . ?
B1B F2B 1.381(14) . ?
B2 F5 1.333(12) . ?
B2 F7 1.355(13) . ?
B2 F8 1.375(13) . ?
B2 F6 1.379(14) . ?
B2B F5B 1.330(13) . ?
B2B F7B 1.352(14) . ?
B2B F8B 1.361(14) . ?
B2B F6B 1.375(15) . ?
C43 O1 1.400(15) . ?
C43 C44 1.484(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 O2 1.409(12) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O2 1.404(12) . ?
C45 C46 1.446(19) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O1 H1A 0.8200 . ?
O3 H1W 1.000(15) . ?
O3 H2W 1.003(15) . ?

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 C2 122.4(8) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.2(6) . . ?
N1 C5 C6 113.6(5) . . ?
C4 C5 C6 126.2(6) . . ?
C7 C6 C11 121.1(6) . . ?
C7 C6 C5 123.1(6) . . ?
C11 C6 C5 115.7(5) . . ?
C8 C7 C6 119.1(7) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.5(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 118.3(5) . . ?
C10 C11 Ir1 127.5(5) . . ?
C6 C11 Ir1 114.2(4) . . ?
N2 C12 C13 122.5(7) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 118.5(8) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.3(7) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
N2 C16 C15 118.9(7) . . ?
N2 C16 C17 113.2(6) . . ?
C15 C16 C17 127.9(7) . . ?
C18 C17 C22 121.6(10) . . ?
C18 C17 C16 122.5(9) . . ?
C22 C17 C16 115.8(6) . . ?
C19 C18 C17 119.8(10) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.3(8) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.7(7) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 118.0(6) . . ?
C21 C22 Ir1 128.1(5) . . ?
C17 C22 Ir1 113.9(5) . . ?
N3 C23 C24 122.0(6) . . ?
N3 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 118.9(7) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N3 C27 C26 121.2(7) . . ?
N3 C27 C28 115.5(6) . . ?
C26 C27 C28 123.2(7) . . ?
N4 C28 C29 121.2(5) . . ?
N4 C28 C27 115.8(5) . . ?
C29 C28 C27 122.9(5) . . ?
C28 C29 C30 118.8(5) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 N5 120.6(5) . . ?
C29 C30 N5 119.3(5) . . ?
C32 C31 C30 117.8(5) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
N4 C32 C31 122.9(5) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N6 C33 N5 122.4(6) . . ?
N6 C33 H33 118.8 . . ?
N5 C33 H33 118.8 . . ?
N5 C34 C35 108.6(6) . . ?
N5 C34 C38 107.5(5) . . ?
C35 C34 C38 104.9(5) . . ?
N5 C34 H34 111.8 . . ?
C35 C34 H34 111.8 . . ?
C38 C34 H34 111.8 . . ?
C34 C35 C36 103.9(6) . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
C37 C36 C35 105.8(5) . . ?
C37 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C40 C37 N6 108.9(6) . . ?
C40 C37 C36 114.8(6) . . ?
N6 C37 C36 106.8(6) . . ?
C40 C37 C38 115.9(6) . . ?
N6 C37 C38 105.1(5) . . ?
C36 C37 C38 104.6(5) . . ?
C41 C38 C34 115.4(5) . . ?
C41 C38 C42 109.5(6) . . ?
C34 C38 C42 107.9(6) . . ?
C41 C38 C37 114.8(6) . . ?
C34 C38 C37 98.2(5) . . ?
C42 C38 C37 110.5(6) . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 N1 C5 118.7(6) . . ?
C1 N1 Ir1 125.2(5) . . ?
C5 N1 Ir1 116.1(4) . . ?
C12 N2 C16 119.4(6) . . ?
C12 N2 Ir1 124.2(4) . . ?
C16 N2 Ir1 116.4(4) . . ?
C23 N3 C27 119.0(5) . . ?
C23 N3 Ir1 124.7(4) . . ?
C27 N3 Ir1 116.2(4) . . ?
C32 N4 C28 119.2(5) . . ?
C32 N4 Ir1 125.1(4) . . ?
C28 N4 Ir1 115.7(4) . . ?
C33 N5 C30 119.6(5) . . ?
C33 N5 C34 118.8(5) . . ?
C30 N5 C34 121.0(5) . . ?
C33 N6 C39 117.9(6) . . ?
C33 N6 C37 120.1(5) . . ?
C39 N6 C37 122.0(5) . . ?
C11 Ir1 C22 86.9(2) . . ?
C11 Ir1 N2 96.1(2) . . ?
C22 Ir1 N2 80.7(2) . . ?
C11 Ir1 N1 80.2(2) . . ?
C22 Ir1 N1 94.5(2) . . ?
N2 Ir1 N1 174.13(19) . . ?
C11 Ir1 N3 173.3(2) . . ?
C22 Ir1 N3 99.3(2) . . ?
N2 Ir1 N3 87.30(18) . . ?
N1 Ir1 N3 96.86(19) . . ?
C11 Ir1 N4 97.5(2) . . ?
C22 Ir1 N4 174.9(2) . . ?
N2 Ir1 N4 96.30(19) . . ?
N1 Ir1 N4 88.73(18) . . ?
N3 Ir1 N4 76.41(18) . . ?
F1 B1 F4 110.2(10) . . ?
F1 B1 F3 110.4(10) . . ?
F4 B1 F3 109.1(10) . . ?
F1 B1 F2 109.4(10) . . ?
F4 B1 F2 108.7(9) . . ?
F3 B1 F2 109.0(10) . . ?
F1B B1B F4B 108.3(13) . . ?
F1B B1B F3B 109.7(13) . . ?
F4B B1B F3B 109.9(13) . . ?
F1B B1B F2B 105.6(13) . . ?
F4B B1B F2B 112.1(13) . . ?
F3B B1B F2B 111.2(13) . . ?
F5 B2 F7 113.3(12) . . ?
F5 B2 F8 105.6(13) . . ?
F7 B2 F8 104.0(11) . . ?
F5 B2 F6 113.7(13) . . ?
F7 B2 F6 112.5(14) . . ?
F8 B2 F6 106.8(12) . . ?
F5B B2B F7B 117.3(18) . . ?
F5B B2B F8B 108.9(17) . . ?
F7B B2B F8B 107.4(17) . . ?
F5B B2B F6B 107.5(17) . . ?
F7B B2B F6B 108.0(17) . . ?
F8B B2B F6B 107.4(17) . . ?
O1 C43 C44 112.8(10) . . ?
O1 C43 H43A 109.0 . . ?
C44 C43 H43A 109.0 . . ?
O1 C43 H43B 109.0 . . ?
C44 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
O2 C44 C43 110.8(9) . . ?
O2 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O2 C45 C46 109.8(10) . . ?
O2 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O2 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 O1 H1A 109.5 . . ?
C45 O2 C44 112.6(9) . . ?
H1W O3 H2W 99.5(19) . . ?

_refine_diff_density_max         1.556
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_pdn2004c
_database_code_depnum_ccdc_archive 'CCDC 2098557'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H47 Cl2 N4 O9 Re'
_chemical_formula_weight         960.89

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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.5272(3)
_cell_length_b                   11.1664(3)
_cell_length_c                   19.1835(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.194(3)
_cell_angle_gamma                90
_cell_volume                     2024.76(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15006
_cell_measurement_theta_min      4.1970
_cell_measurement_theta_max      28.5270

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    3.190
_shelx_estimated_absorpt_T_min   0.322
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33296
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.211
_diffrn_reflns_theta_max         29.643
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10036
_reflns_number_gt                9072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_max     0.837
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+1.9918P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3802 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10036
_refine_ls_number_parameters     535
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.1451(9) 0.4852(8) 0.4645(5) 0.0428(19) Uani 1 1 d . . . . .
H1 H 0.155465 0.549458 0.434739 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0275(11) 0.4127(9) 0.4507(6) 0.051(2) Uani 1 1 d . . . . .
H2 H -0.041341 0.428437 0.412995 0.061 Uiso 1 1 calc R U . . .
C3 C 0.0150(14) 0.3158(13) 0.4945(9) 0.063(4) Uani 1 1 d . . . . .
H3 H -0.063503 0.265791 0.486605 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1163(10) 0.2936(10) 0.5487(5) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.109186 0.227288 0.577458 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2323(9) 0.3711(7) 0.5614(5) 0.0366(18) Uani 1 1 d . . . . .
C6 C 0.3471(9) 0.3541(7) 0.6194(4) 0.0355(17) Uani 1 1 d . . . . .
C7 C 0.3487(11) 0.2567(8) 0.6631(5) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.276977 0.199724 0.657442 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4602(15) 0.2464(12) 0.7154(7) 0.059(4) Uani 1 1 d . . . . .
H8 H 0.463888 0.180544 0.745244 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5625(12) 0.3268(9) 0.7248(5) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.637408 0.318176 0.760444 0.062 Uiso 1 1 calc R U . . .
C10 C 0.5546(9) 0.4244(7) 0.6799(4) 0.0342(16) Uani 1 1 d . . . . .
C11 C 0.6459(8) 0.6095(7) 0.7270(4) 0.035(2) Uani 1 1 d . . . . .
H11 H 0.553959 0.631000 0.733181 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8138(9) 0.4734(8) 0.6828(5) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.819438 0.388042 0.671506 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8680(9) 0.5516(8) 0.6278(5) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.793228 0.569030 0.590071 0.059 Uiso 1 1 calc R U . . .
H13B H 0.945263 0.512664 0.608216 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9197(10) 0.6679(9) 0.6672(6) 0.050(2) Uani 1 1 d . . . . .
H14A H 1.017560 0.684071 0.661352 0.060 Uiso 1 1 calc R U . . .
H14B H 0.862439 0.735643 0.649302 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9049(12) 0.6468(12) 0.7443(8) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.9081(16) 0.5059(13) 0.7505(8) 0.056(3) Uani 1 1 d . . . . .
C17 C 1.0088(11) 0.7092(12) 0.7949(7) 0.075(4) Uani 1 1 d . . . . .
H17A H 0.991204 0.690589 0.841836 0.113 Uiso 1 1 calc R U . . .
H17B H 1.102507 0.683818 0.788302 0.113 Uiso 1 1 calc R U . . .
H17C H 1.000460 0.794095 0.787390 0.113 Uiso 1 1 calc R U . . .
C18 C 1.0631(11) 0.4627(11) 0.7442(8) 0.075(4) Uani 1 1 d . . . . .
H18A H 1.123429 0.482589 0.786507 0.113 Uiso 1 1 calc R U . . .
H18B H 1.063359 0.377496 0.737383 0.113 Uiso 1 1 calc R U . . .
H18C H 1.097029 0.501502 0.704942 0.113 Uiso 1 1 calc R U . . .
C19 C 0.8680(12) 0.4514(9) 0.8186(6) 0.063(3) Uani 1 1 d . . . . .
H19A H 0.934034 0.477713 0.857551 0.094 Uiso 1 1 calc R U . . .
H19B H 0.774436 0.476866 0.825399 0.094 Uiso 1 1 calc R U . . .
H19C H 0.870486 0.365668 0.815596 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7232(10) 0.7996(9) 0.7831(6) 0.054(2) Uani 1 1 d . . . . .
H20A H 0.723969 0.858342 0.745945 0.065 Uiso 1 1 calc R U . . .
H20B H 0.800683 0.818729 0.819165 0.065 Uiso 1 1 calc R U . . .
C21 C 0.5858(11) 0.8124(9) 0.8145(5) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.4696(12) 0.8776(8) 0.7801(6) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.3554(13) 0.9036(11) 0.8137(7) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.279848 0.947050 0.790990 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3530(18) 0.8630(15) 0.8852(8) 0.075(4) Uani 1 1 d . . . . .
C25 C 0.461(2) 0.7938(16) 0.9165(7) 0.090(5) Uani 1 1 d . . . . .
H25 H 0.455717 0.762543 0.961092 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5770(14) 0.7695(12) 0.8827(6) 0.066(3) Uani 1 1 d . . . . .
C27 C 0.4640(18) 0.9254(13) 0.7074(8) 0.071(4) Uani 1 1 d . . . . .
H27A H 0.548371 0.902654 0.688143 0.106 Uiso 1 1 calc R U . . .
H27B H 0.382907 0.893185 0.678812 0.106 Uiso 1 1 calc R U . . .
H27C H 0.457207 1.011116 0.708446 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7013(18) 0.7027(14) 0.9229(6) 0.102(5) Uani 1 1 d . . . . .
H28A H 0.774175 0.692091 0.893154 0.153 Uiso 1 1 calc R U . . .
H28B H 0.737858 0.748120 0.963657 0.153 Uiso 1 1 calc R U . . .
H28C H 0.670006 0.625827 0.937232 0.153 Uiso 1 1 calc R U . . .
C29 C 0.2252(18) 0.8914(17) 0.9215(9) 0.103(5) Uani 1 1 d . U . . .
H29A H 0.161158 0.940923 0.891438 0.155 Uiso 1 1 calc R U . . .
H29B H 0.178447 0.818289 0.931372 0.155 Uiso 1 1 calc R U . . .
H29C H 0.254579 0.933001 0.964613 0.155 Uiso 1 1 calc R U . . .
C30 C 0.5458(9) 0.5181(8) 0.4871(5) 0.0410(19) Uani 1 1 d . . . . .
C31 C 0.3623(10) 0.6999(8) 0.4764(5) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.5638(8) 0.7042(7) 0.5746(4) 0.0311(15) Uani 1 1 d . . . . .
N1 N 0.2450(7) 0.4663(6) 0.5192(4) 0.0358(14) Uani 1 1 d . . . . .
N2 N 0.4501(6) 0.4393(5) 0.6264(3) 0.0305(13) Uani 1 1 d . . . . .
N3 N 0.6659(7) 0.5111(6) 0.6917(3) 0.0352(14) Uani 1 1 d . . . . .
N4 N 0.7504(8) 0.6783(7) 0.7536(4) 0.0431(16) Uani 1 1 d . . . . .
O1 O 0.6257(9) 0.4823(8) 0.4533(4) 0.067(2) Uani 1 1 d . . . . .
O2 O 0.3254(8) 0.7698(7) 0.4332(4) 0.069(2) Uani 1 1 d . . . . .
O3 O 0.6441(6) 0.7798(6) 0.5859(4) 0.0469(14) Uani 1 1 d . . . . .
Cl1 Cl 0.2744(2) 0.6660(2) 0.63365(13) 0.0463(5) Uani 1 1 d . . . . .
Re1 Re 0.42084(2) 0.58697(7) 0.54784(2) 0.02902(9) Uani 1 1 d . . . . .
Cl2 Cl 0.0569(10) 0.5939(10) 0.2691(5) 0.0482(14) Uani 0.491(10) 1 d D U P A 1
O6 O 0.083(2) 0.4773(11) 0.2953(9) 0.070(3) Uani 0.491(10) 1 d D U P A 1
O7 O 0.0267(19) 0.6613(14) 0.3332(7) 0.074(3) Uani 0.491(10) 1 d D U P A 1
O8 O 0.1653(16) 0.6561(16) 0.2439(10) 0.091(4) Uani 0.491(10) 1 d D U P A 1
O9 O -0.0727(15) 0.6187(16) 0.2234(8) 0.083(4) Uani 0.491(10) 1 d D U P A 1
Cl2A Cl 0.0389(12) 0.5854(12) 0.2719(5) 0.0613(17) Uani 0.509(10) 1 d D U P A 2
O6A O -0.0679(14) 0.598(2) 0.3195(7) 0.073(3) Uani 0.509(10) 1 d D U P A 2
O7A O 0.1528(18) 0.6643(16) 0.3032(10) 0.086(3) Uani 0.509(10) 1 d D U P A 2
O8A O 0.080(2) 0.4764(13) 0.2582(10) 0.080(4) Uani 0.509(10) 1 d D U P A 2
O9A O -0.006(2) 0.6527(15) 0.2082(8) 0.082(3) Uani 0.509(10) 1 d D U P A 2
O4 O 0.5483(14) 0.3321(15) 0.8948(8) 0.152(6) Uani 1 1 d D U . B 2
C33 C 0.383(2) 0.4914(12) 0.8768(14) 0.205(12) Uani 1 1 d D U . B 2
H33A H 0.281330 0.496033 0.871729 0.307 Uiso 1 1 calc R U . B 2
H33B H 0.421450 0.537727 0.916811 0.307 Uiso 1 1 calc R U . B 2
H33C H 0.416434 0.522469 0.835300 0.307 Uiso 1 1 calc R U . B 2
C34 C 0.4275(15) 0.3646(13) 0.8870(9) 0.101(6) Uani 1 1 d D U . B 2
C35 C 0.3088(16) 0.2754(14) 0.8809(10) 0.099(6) Uani 1 1 d D U . B 2
H35A H 0.219925 0.316996 0.874972 0.149 Uiso 1 1 calc R U . B 2
H35B H 0.315086 0.224559 0.841084 0.149 Uiso 1 1 calc R U . B 2
H35C H 0.315528 0.227660 0.922812 0.149 Uiso 1 1 calc R U . B 2
O5 O 0.124(3) 0.528(2) -0.0155(11) 0.311(16) Uani 1 1 d D U . C 2
C36 C 0.2678(17) 0.567(2) 0.0928(10) 0.145(8) Uani 1 1 d D U . C 2
H36A H 0.255277 0.612126 0.134003 0.218 Uiso 1 1 calc R U . C 2
H36B H 0.284545 0.484167 0.105451 0.218 Uiso 1 1 calc R U . C 2
H36C H 0.347282 0.597443 0.072272 0.218 Uiso 1 1 calc R U . C 2
C37 C 0.1380(18) 0.576(2) 0.0410(10) 0.145(7) Uani 1 1 d D U . C 2
C38 C 0.052(2) 0.685(2) 0.0516(10) 0.150(8) Uani 1 1 d D U . C 2
H38A H 0.074136 0.713713 0.098934 0.226 Uiso 1 1 calc R U . C 2
H38B H 0.072486 0.746857 0.019425 0.226 Uiso 1 1 calc R U . C 2
H38C H -0.047214 0.665788 0.043170 0.226 Uiso 1 1 calc R U . C 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
C1 N1 1.343(11) . ?
C1 C2 1.380(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(12) . ?
C4 H4 0.9300 . ?
C5 N1 1.350(11) . ?
C5 C6 1.472(13) . ?
C6 N2 1.362(10) . ?
C6 C7 1.372(12) . ?
C7 C8 1.371(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.321(16) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(12) . ?
C9 H9 0.9300 . ?
C10 N2 1.347(10) . ?
C10 N3 1.433(10) . ?
C11 N4 1.310(10) . ?
C11 N3 1.317(10) . ?
C11 H11 0.9300 . ?
C12 N3 1.501(11) . ?
C12 C13 1.509(13) . ?
C12 C16 1.528(17) . ?
C12 H12 0.9800 . ?
C13 C14 1.552(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.521(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.472(17) . ?
C15 N4 1.545(13) . ?
C15 C16 1.578(14) . ?
C16 C19 1.533(19) . ?
C16 C18 1.572(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.503(12) . ?
C20 C21 1.514(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.405(15) . ?
C21 C22 1.417(15) . ?
C22 C23 1.364(16) . ?
C22 C27 1.487(18) . ?
C23 C24 1.45(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.36(2) . ?
C24 C29 1.51(2) . ?
C25 C26 1.38(2) . ?
C25 H25 0.9300 . ?
C26 C28 1.525(19) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O1 1.132(11) . ?
C30 Re1 1.927(8) . ?
C31 O2 1.160(11) . ?
C31 Re1 1.894(9) . ?
C32 O3 1.141(9) . ?
C32 Re1 1.913(8) . ?
N1 Re1 2.167(6) . ?
N2 Re1 2.228(6) . ?
Cl1 Re1 2.452(2) . ?
Cl2 O8 1.381(10) . ?
Cl2 O6 1.407(10) . ?
Cl2 O9 1.450(9) . ?
Cl2 O7 1.500(10) . ?
Cl2A O8A 1.316(14) . ?
Cl2A O9A 1.452(12) . ?
Cl2A O6A 1.457(13) . ?
Cl2A O7A 1.466(13) . ?
O4 C34 1.199(10) . ?
C33 C34 1.485(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.500(11) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O5 C37 1.203(12) . ?
C36 C37 1.489(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.503(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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 C2 122.4(9) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.1(11) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.2(12) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(11) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.7(8) . . ?
N1 C5 C6 116.1(7) . . ?
C4 C5 C6 123.1(8) . . ?
N2 C6 C7 122.8(8) . . ?
N2 C6 C5 116.3(7) . . ?
C7 C6 C5 121.0(7) . . ?
C8 C7 C6 117.5(9) . . ?
C8 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
C9 C8 C7 122.2(11) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 117.9(10) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 123.2(8) . . ?
N2 C10 N3 119.9(7) . . ?
C9 C10 N3 116.9(7) . . ?
N4 C11 N3 122.5(7) . . ?
N4 C11 H11 118.7 . . ?
N3 C11 H11 118.7 . . ?
N3 C12 C13 109.0(7) . . ?
N3 C12 C16 107.3(9) . . ?
C13 C12 C16 103.9(9) . . ?
N3 C12 H12 112.1 . . ?
C13 C12 H12 112.1 . . ?
C16 C12 H12 112.1 . . ?
C12 C13 C14 105.0(8) . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C15 C14 C13 106.3(9) . . ?
C15 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
C15 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C17 C15 C14 115.5(11) . . ?
C17 C15 N4 112.8(11) . . ?
C14 C15 N4 106.4(9) . . ?
C17 C15 C16 114.7(13) . . ?
C14 C15 C16 102.9(12) . . ?
N4 C15 C16 103.2(11) . . ?
C12 C16 C19 116.6(11) . . ?
C12 C16 C18 108.7(12) . . ?
C19 C16 C18 106.3(11) . . ?
C12 C16 C15 99.8(11) . . ?
C19 C16 C15 117.0(14) . . ?
C18 C16 C15 108.1(12) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 115.7(8) . . ?
N4 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
N4 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C26 C21 C22 118.3(10) . . ?
C26 C21 C20 119.5(10) . . ?
C22 C21 C20 121.8(9) . . ?
C23 C22 C21 120.8(11) . . ?
C23 C22 C27 115.5(11) . . ?
C21 C22 C27 123.7(10) . . ?
C22 C23 C24 119.3(13) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119.7(13) . . ?
C25 C24 C29 121.5(15) . . ?
C23 C24 C29 118.7(17) . . ?
C24 C25 C26 120.6(14) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 121.1(13) . . ?
C25 C26 C28 118.5(13) . . ?
C21 C26 C28 120.3(12) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 Re1 175.7(8) . . ?
O2 C31 Re1 179.2(10) . . ?
O3 C32 Re1 174.2(7) . . ?
C1 N1 C5 119.0(7) . . ?
C1 N1 Re1 123.4(6) . . ?
C5 N1 Re1 117.5(5) . . ?
C10 N2 C6 116.3(7) . . ?
C10 N2 Re1 128.7(5) . . ?
C6 N2 Re1 115.0(5) . . ?
C11 N3 C10 119.6(7) . . ?
C11 N3 C12 119.4(7) . . ?
C10 N3 C12 118.6(7) . . ?
C11 N4 C20 121.1(7) . . ?
C11 N4 C15 120.7(8) . . ?
C20 N4 C15 117.4(8) . . ?
C31 Re1 C32 82.8(4) . . ?
C31 Re1 C30 88.7(4) . . ?
C32 Re1 C30 87.8(3) . . ?
C31 Re1 N1 94.7(3) . . ?
C32 Re1 N1 174.8(3) . . ?
C30 Re1 N1 96.6(3) . . ?
C31 Re1 N2 169.4(3) . . ?
C32 Re1 N2 107.5(3) . . ?
C30 Re1 N2 94.5(3) . . ?
N1 Re1 N2 74.8(2) . . ?
C31 Re1 Cl1 96.0(3) . . ?
C32 Re1 Cl1 91.1(2) . . ?
C30 Re1 Cl1 175.0(3) . . ?
N1 Re1 Cl1 84.65(18) . . ?
N2 Re1 Cl1 81.13(16) . . ?
O8 Cl2 O6 119.0(11) . . ?
O8 Cl2 O9 108.0(10) . . ?
O6 Cl2 O9 119.5(12) . . ?
O8 Cl2 O7 105.3(11) . . ?
O6 Cl2 O7 102.5(10) . . ?
O9 Cl2 O7 99.4(9) . . ?
O8A Cl2A O9A 112.0(13) . . ?
O8A Cl2A O6A 117.7(14) . . ?
O9A Cl2A O6A 108.7(13) . . ?
O8A Cl2A O7A 114.4(14) . . ?
O9A Cl2A O7A 99.2(11) . . ?
O6A Cl2A O7A 102.9(12) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 C33 124.1(11) . . ?
O4 C34 C35 120.7(11) . . ?
C33 C34 C35 114.9(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C37 C36 124.1(15) . . ?
O5 C37 C38 118.9(14) . . ?
C36 C37 C38 113.0(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         1.709
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_pdn1901
_database_code_depnum_ccdc_archive 'CCDC 2098556'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2021-10-02 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H28.03 Cl0.89 I1.11 N4 O4.51 Re'
_chemical_formula_weight         791.37

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9804(3)
_cell_length_b                   10.6322(3)
_cell_length_c                   12.5079(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.751(3)
_cell_angle_gamma                90
_cell_volume                     1325.73(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7589
_cell_measurement_theta_min      4.1460
_cell_measurement_theta_max      28.6560

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    6.003
_shelx_estimated_absorpt_T_min   0.389
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13244
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.192
_diffrn_reflns_theta_max         29.730
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6236
_reflns_number_gt                5735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     0.779
_reflns_Friedel_fraction_full    0.998

_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.
;
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'

_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+1.0671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2406 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6236
_refine_ls_number_parameters     343
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3454(7) 0.3563(7) -0.0262(6) 0.0301(16) Uani 1 1 d . . . . .
H1 H 0.333868 0.286602 -0.070660 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4522(8) 0.4334(7) -0.0413(7) 0.0348(19) Uani 1 1 d . . . . .
H2 H 0.511692 0.416680 -0.094539 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4697(8) 0.5372(8) 0.0247(7) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.542504 0.590658 0.017610 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3786(8) 0.5602(8) 0.1006(7) 0.0383(19) Uani 1 1 d . . . . .
H4 H 0.388555 0.629872 0.145209 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2703(7) 0.4784(6) 0.1107(5) 0.0257(16) Uani 1 1 d . . . . .
C6 C 0.1643(7) 0.5002(6) 0.1874(5) 0.0249(15) Uani 1 1 d . . . . .
C7 C 0.1581(8) 0.6120(7) 0.2439(6) 0.0319(17) Uani 1 1 d . . . . .
H7 H 0.224647 0.672464 0.237886 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0540(9) 0.6331(7) 0.3083(6) 0.0382(19) Uani 1 1 d . . . . .
H8 H 0.046601 0.709453 0.343866 0.046 Uiso 1 1 calc R U . . .
C9 C -0.0396(8) 0.5402(7) 0.3199(6) 0.0323(17) Uani 1 1 d . . . . .
H9 H -0.109632 0.551413 0.365382 0.039 Uiso 1 1 calc R U . . .
C10 C -0.0280(7) 0.4293(6) 0.2626(6) 0.0237(15) Uani 1 1 d . . . . .
C11 C -0.0827(7) 0.2241(7) 0.3210(5) 0.0252(16) Uani 1 1 d . . . . .
H11 H 0.008333 0.205413 0.321425 0.030 Uiso 1 1 calc R U . . .
C12 C -0.2706(7) 0.3618(7) 0.2788(5) 0.0256(15) Uani 1 1 d . . . . .
H12 H -0.288659 0.451482 0.267096 0.031 Uiso 1 1 calc R U . . .
C13 C -0.3439(7) 0.2798(6) 0.1946(6) 0.0284(17) Uani 1 1 d . . . . .
H13A H -0.288342 0.265440 0.134226 0.034 Uiso 1 1 calc R U . . .
H13B H -0.426929 0.319363 0.168982 0.034 Uiso 1 1 calc R U . . .
C14 C -0.3726(7) 0.1542(7) 0.2526(6) 0.0302(17) Uani 1 1 d . . . . .
H14A H -0.468305 0.138936 0.253582 0.036 Uiso 1 1 calc R U . . .
H14B H -0.330774 0.084238 0.217272 0.036 Uiso 1 1 calc R U . . .
C15 C -0.3123(10) 0.1708(8) 0.3658(8) 0.029(2) Uani 1 1 d . . . . .
C16 C -0.3230(10) 0.3151(8) 0.3859(8) 0.030(2) Uani 1 1 d . . . . .
C17 C -0.3729(9) 0.0882(7) 0.4490(7) 0.044(2) Uani 1 1 d . . . . .
H17A H -0.467051 0.105792 0.451486 0.066 Uiso 1 1 calc R U . . .
H17B H -0.329731 0.104786 0.517818 0.066 Uiso 1 1 calc R U . . .
H17C H -0.360462 0.001407 0.430695 0.066 Uiso 1 1 calc R U . . .
C18 C -0.4698(8) 0.3565(7) 0.3932(7) 0.041(2) Uani 1 1 d . . . . .
H18A H -0.501669 0.331959 0.461361 0.061 Uiso 1 1 calc R U . . .
H18B H -0.523619 0.317092 0.337057 0.061 Uiso 1 1 calc R U . . .
H18C H -0.475706 0.446199 0.385866 0.061 Uiso 1 1 calc R U . . .
C19 C -0.2467(9) 0.3643(7) 0.4862(6) 0.042(2) Uani 1 1 d . . . . .
H19A H -0.153215 0.344366 0.482627 0.063 Uiso 1 1 calc R U . . .
H19B H -0.281509 0.325541 0.548405 0.063 Uiso 1 1 calc R U . . .
H19C H -0.257492 0.453833 0.490590 0.063 Uiso 1 1 calc R U . . .
C20 C -0.1112(8) 0.0166(7) 0.3883(7) 0.042(2) Uani 1 1 d . . . . .
H20A H -0.016879 0.013044 0.376786 0.063 Uiso 1 1 calc R U . . .
H20B H -0.157353 -0.044918 0.344086 0.063 Uiso 1 1 calc R U . . .
H20C H -0.125866 -0.000730 0.462202 0.063 Uiso 1 1 calc R U . . .
C21 C -0.0435(7) 0.1308(7) 0.1100(6) 0.0278(16) Uani 1 1 d . . . . .
C22 C -0.0229(8) 0.3158(7) -0.0287(6) 0.0329(18) Uani 1 1 d . . . . .
C23 C 0.1481(7) 0.1228(6) -0.0187(6) 0.0250(15) Uani 1 1 d . . . . .
Cl1 Cl 0.2512(11) 0.1668(6) 0.2247(10) 0.0335(15) Uani 0.891(3) 1 d . U P . .
N1 N 0.2563(6) 0.3750(5) 0.0488(4) 0.0240(13) Uani 1 1 d . . . . .
N2 N 0.0688(5) 0.4084(5) 0.1933(4) 0.0217(12) Uani 1 1 d . . . . .
N3 N -0.1238(6) 0.3329(5) 0.2795(5) 0.0230(12) Uani 1 1 d . . . . .
N4 N -0.1624(6) 0.1423(5) 0.3608(5) 0.0273(13) Uani 1 1 d . . . . .
O1 O -0.1253(5) 0.0562(5) 0.1201(5) 0.0428(15) Uani 1 1 d . . . . .
O2 O -0.0967(7) 0.3515(6) -0.0950(5) 0.0577(19) Uani 1 1 d . . . . .
O3 O 0.1835(5) 0.0469(5) -0.0764(4) 0.0351(12) Uani 1 1 d . . . . .
I1 I 0.257(2) 0.1309(15) 0.2301(19) 0.031(3) Uani 0.109(3) 1 d . U P . .
I2 I 0.37962(7) 0.22961(6) 0.69003(4) 0.05198(17) Uani 1 1 d . . . . .
Re1 Re 0.09438(2) 0.24747(3) 0.07975(2) 0.02118(7) Uani 1 1 d . . . . .
O4 O 0.1648(6) 0.2621(12) 0.4639(6) 0.084(3) Uani 1 1 d D U . . .
H41 H 0.217(10) 0.199(8) 0.500(8) 0.126 Uiso 1 1 d D U . . .
H42 H 0.211(10) 0.293(10) 0.405(6) 0.126 Uiso 1 1 d D U . . .
O5 O 0.3341(12) 0.8642(11) 0.2402(12) 0.058(5) Uani 0.516(18) 1 d D . P . .
H51 H 0.370(15) 0.940(10) 0.213(15) 0.087 Uiso 0.516(18) 1 d D U P . .
H52 H 0.401(12) 0.824(14) 0.285(13) 0.087 Uiso 0.516(18) 1 d D U P . .


_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 1.338(9) . ?
C1 C2 1.366(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(8) . ?
C5 C6 1.480(10) . ?
C6 N2 1.369(8) . ?
C6 C7 1.386(10) . ?
C7 C8 1.363(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(10) . ?
C9 H9 0.9300 . ?
C10 N2 1.347(9) . ?
C10 N3 1.425(8) . ?
C11 N4 1.294(9) . ?
C11 N3 1.325(9) . ?
C11 H11 0.9300 . ?
C12 N3 1.496(9) . ?
C12 C13 1.527(9) . ?
C12 C16 1.544(11) . ?
C12 H12 0.9800 . ?
C13 C14 1.553(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.521(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.511(11) . ?
C15 N4 1.531(11) . ?
C15 C16 1.560(9) . ?
C16 C19 1.528(12) . ?
C16 C18 1.536(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.466(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O1 1.149(8) . ?
C21 Re1 1.904(7) . ?
C22 O2 1.147(9) . ?
C22 Re1 1.894(8) . ?
C23 O3 1.150(8) . ?
C23 Re1 1.904(7) . ?
Cl1 Re1 2.490(10) . ?
N1 Re1 2.159(6) . ?
N2 Re1 2.246(5) . ?
I1 Re1 2.72(2) . ?
O4 H41 0.946(14) . ?
O4 H42 0.949(14) . ?
O5 H51 0.951(14) . ?
O5 H52 0.951(14) . ?

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 C2 123.8(7) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 118.2(8) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.2(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.0(7) . . ?
N1 C5 C6 116.2(6) . . ?
C4 C5 C6 122.8(6) . . ?
N2 C6 C7 122.4(7) . . ?
N2 C6 C5 116.4(6) . . ?
C7 C6 C5 121.1(6) . . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.1(7) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 118.9(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 123.6(6) . . ?
N2 C10 N3 118.9(6) . . ?
C9 C10 N3 117.5(6) . . ?
N4 C11 N3 123.6(6) . . ?
N4 C11 H11 118.2 . . ?
N3 C11 H11 118.2 . . ?
N3 C12 C13 108.9(5) . . ?
N3 C12 C16 107.5(6) . . ?
C13 C12 C16 104.1(6) . . ?
N3 C12 H12 112.0 . . ?
C13 C12 H12 112.0 . . ?
C16 C12 H12 112.0 . . ?
C12 C13 C14 105.2(6) . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C15 C14 C13 105.2(6) . . ?
C15 C14 H14A 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C17 C15 C14 114.9(8) . . ?
C17 C15 N4 109.7(7) . . ?
C14 C15 N4 106.4(7) . . ?
C17 C15 C16 115.4(8) . . ?
C14 C15 C16 103.7(8) . . ?
N4 C15 C16 106.0(8) . . ?
C19 C16 C18 107.0(7) . . ?
C19 C16 C12 115.2(7) . . ?
C18 C16 C12 108.9(7) . . ?
C19 C16 C15 115.7(9) . . ?
C18 C16 C15 111.3(9) . . ?
C12 C16 C15 98.5(7) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Re1 174.4(6) . . ?
O2 C22 Re1 176.7(7) . . ?
O3 C23 Re1 178.2(7) . . ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Re1 124.1(5) . . ?
C5 N1 Re1 117.9(5) . . ?
C10 N2 C6 116.1(6) . . ?
C10 N2 Re1 129.8(4) . . ?
C6 N2 Re1 114.1(5) . . ?
C11 N3 C10 119.3(6) . . ?
C11 N3 C12 117.8(6) . . ?
C10 N3 C12 121.0(6) . . ?
C11 N4 C20 119.3(6) . . ?
C11 N4 C15 120.2(6) . . ?
C20 N4 C15 120.1(6) . . ?
C22 Re1 C23 89.3(3) . . ?
C22 Re1 C21 88.0(3) . . ?
C23 Re1 C21 84.5(3) . . ?
C22 Re1 N1 94.2(3) . . ?
C23 Re1 N1 94.9(2) . . ?
C21 Re1 N1 177.7(3) . . ?
C22 Re1 N2 94.3(3) . . ?
C23 Re1 N2 169.6(2) . . ?
C21 Re1 N2 105.4(2) . . ?
N1 Re1 N2 75.1(2) . . ?
C22 Re1 Cl1 177.6(3) . . ?
C23 Re1 Cl1 92.5(3) . . ?
C21 Re1 Cl1 93.8(3) . . ?
N1 Re1 Cl1 84.1(3) . . ?
N2 Re1 Cl1 83.6(3) . . ?
C22 Re1 I1 175.5(5) . . ?
C23 Re1 I1 87.3(5) . . ?
C21 Re1 I1 88.8(5) . . ?
N1 Re1 I1 89.0(5) . . ?
N2 Re1 I1 89.6(5) . . ?
Cl1 Re1 I1 6.9(6) . . ?
H41 O4 H42 110(2) . . ?
H51 O5 H52 109(2) . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.116

