# 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. 
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data_spall1_0m
_database_code_depnum_ccdc_archive 'CCDC 1949135'
loop_
_audit_author_name
_audit_author_address
'Craig C. Robertson'
;The University of Sheffield
United Kingdom
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_audit_creation_date             2019-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            
'6,6?-{N(4-hexylphenyl)-N(ethyl)-amido}-2,2?-bipyridyl tricarbonylchlororhenium'
_chemical_name_systematic        '[Re(HPEAB)(CO)3Cl]'
_chemical_formula_moiety         'C43 H50 Cl N4 O5 Re, C4 H10 O'
_chemical_formula_sum            'C47 H60 Cl N4 O6 Re'
_chemical_formula_weight         998.64
_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                   15.9608(5)
_cell_length_b                   16.3375(4)
_cell_length_c                   17.8363(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.5280(10)
_cell_angle_gamma                90
_cell_volume                     4435.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.80
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.236
_exptl_absorpt_coefficient_mu    6.333
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1222 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.5994. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.854
_diffrn_reflns_theta_max         66.854
_diffrn_reflns_theta_min         3.751
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6625
_reflns_number_total             7875
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.695
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7875
_refine_ls_number_restraints     555
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+11.1528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 H20A-H22A
 2 with sigma of 0.02
 C12-C13B \\sim C12-C13A
 with sigma of 0.02
 C22B-C21 \\sim C22A-C21
 with sigma of 0.02
 C22B-C23B \\sim C23A-C22A
 with sigma of 0.02
 C23A-C24A \\sim C24B-C23B
 with sigma of 0.02
 C25B-C24B \\sim C25A-C24A
 with sigma of 0.02
 C36B-C35 \\sim C36A-C35
 with sigma of 0.02
 C37A-C36A \\sim C36B-C37B
 with sigma of 0.02
 C38A-C39A \\sim C39B-C38B
 with sigma of 0.02
 C45B-C44B \\sim C45A-C44A \\sim C47B-C46B \\sim C47A-C46A
 with sigma of 0.02
 O6B-C44B \\sim O6A-C44A \\sim O6B-C46B \\sim O6A-C46A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13B) = Uanis(C13A)
Uanis(C25B) = Uanis(C24B) = Uanis(C23B) = Uanis(C22B)
Uanis(C22A) = Uanis(C23A) = Uanis(C24A) = Uanis(C25A)
Uanis(C45B) = Uanis(C44B) = Uanis(O6B) = Uanis(C46B) = Uanis(C47B)
Uanis(C45A) = Uanis(C44A) = Uanis(O6A) = Uanis(C46A) = Uanis(C47A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(H22C)=Sof(H22D)=Sof(C23B)=Sof(H23C)=
 Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(1)
 Sof(H21A)=Sof(H21B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(C23A)=Sof(H23A)=
 Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(1)
 Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(H35C)=
 Sof(H35D)=Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39C)=Sof(H39D)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(H35A)=
 Sof(H35B)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(O6B)=Sof(C44B)=Sof(H44A)=Sof(H44B)=Sof(C45B)=Sof(H45A)=Sof(H45B)=
 Sof(H45C)=Sof(C46B)=Sof(H46A)=Sof(H46B)=Sof(C47B)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=1-FVAR(3)
 Sof(O6A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12C,H12D), C12(H12A,H12B), C20(H20A,H20B), C21(H21C,H21D), C21(H21A,
 H21B), C22A(H22A,H22B), C22B(H22C,H22D), C23A(H23A,H23B), C23B(H23C,H23D),
 C24A(H24A,H24B), C24B(H24C,H24D), C27(H27A,H27B), C35(H35A,H35B), C35(H35C,
 H35D), C36A(H36A,H36B), C36B(H36C,H36D), C37A(H37A,H37B), C37B(H37C,H37D),
 C38A(H38A,H38B), C38B(H38C,H38D), C39A(H39A,H39B), C39B(H39C,H39D), C44A(H44C,
 H44D), C44B(H44A,H44B), C46A(H46C,H46D), C46B(H46A,H46B)
6.b Me refined with riding coordinates:
 C45B(H45A,H45B,H45C)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C18(H18),
 C19(H19), C30(H30), C31(H31), C33(H33), C34(H34)
6.d Idealised Me refined as rotating group:
 C13A(H13A,H13B,H13C), C13B(H13D,H13E,H13F), C25A(H25A,H25B,H25C), C25B(H25D,
 H25E,H25F), C28(H28A,H28B,H28C), C40(H40A,H40B,H40C), C40(H40D,H40E,H40F),
 C45A(H45D,H45E,H45F), C47A(H47D,H47E,H47F), C47B(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.030
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.16203(2) 0.62077(2) 0.72029(2) 0.02690(9) Uani 1 1 d . U . . .
Cl1 Cl 0.20005(8) 0.51154(7) 0.63816(7) 0.0327(3) Uani 1 1 d . U . . .
O1 O 0.1513(2) 0.8327(2) 0.66456(19) 0.0359(8) Uani 1 1 d . U . . .
O2 O 0.0433(2) 0.5674(2) 0.85523(19) 0.0383(8) Uani 1 1 d . U . . .
O3 O 0.3374(2) 0.7096(2) 0.7481(2) 0.0422(9) Uani 1 1 d . U . . .
O4 O 0.2606(2) 0.5412(2) 0.8779(2) 0.0420(9) Uani 1 1 d . U . . .
O5 O 0.1172(3) 0.7551(2) 0.8217(2) 0.0431(9) Uani 1 1 d . U . . .
O6A O 0.4899(10) 0.5708(10) 0.9062(10) 0.116(5) Uani 0.474(13) 1 d D U P A 1
O6B O 0.4948(17) 0.504(2) 0.871(2) 0.319(15) Uani 0.526(13) 1 d D U P A 2
N1 N 0.0371(3) 0.5531(2) 0.6876(2) 0.0271(8) Uani 1 1 d . U . . .
N2 N 0.0869(3) 0.6695(2) 0.6038(2) 0.0283(8) Uani 1 1 d . U . . .
N3 N 0.0906(3) 0.4359(3) 0.8575(2) 0.0354(9) Uani 1 1 d . U . . .
N4 N 0.2494(3) 0.8095(3) 0.5977(2) 0.0343(9) Uani 1 1 d . U . . .
C1 C 0.0093(3) 0.4997(3) 0.7330(3) 0.0291(10) Uani 1 1 d . U . . .
C2 C -0.0624(3) 0.4495(3) 0.7044(3) 0.0330(10) Uani 1 1 d . U . . .
H2 H -0.079880 0.412783 0.738195 0.040 Uiso 1 1 calc R . . . .
C3 C -0.1086(4) 0.4539(3) 0.6251(3) 0.0356(11) Uani 1 1 d . U . . .
H3 H -0.157327 0.418841 0.603486 0.043 Uiso 1 1 calc R . . . .
C4 C -0.0835(3) 0.5092(3) 0.5781(3) 0.0342(11) Uani 1 1 d . U . . .
H4 H -0.115747 0.513784 0.523954 0.041 Uiso 1 1 calc R . . . .
C5 C -0.0104(3) 0.5583(3) 0.6104(3) 0.0281(10) Uani 1 1 d . U . . .
C6 C 0.0189(3) 0.6218(3) 0.5640(3) 0.0296(10) Uani 1 1 d . U . . .
C7 C -0.0242(3) 0.6352(3) 0.4846(3) 0.0337(11) Uani 1 1 d . U . . .
H7 H -0.072459 0.601594 0.457572 0.040 Uiso 1 1 calc R . . . .
C8 C 0.0032(4) 0.6970(3) 0.4457(3) 0.0356(11) Uani 1 1 d . U . . .
H8 H -0.024311 0.705313 0.391085 0.043 Uiso 1 1 calc R . . . .
C9 C 0.0711(3) 0.7469(3) 0.4866(3) 0.0341(11) Uani 1 1 d . U . . .
H9 H 0.090177 0.790910 0.460977 0.041 Uiso 1 1 calc R . . . .
C10 C 0.1112(3) 0.7318(3) 0.5657(3) 0.0297(10) Uani 1 1 d . U . . .
C11 C 0.0519(3) 0.5047(3) 0.8216(3) 0.0331(10) Uani 1 1 d . U . . .
C12 C 0.1241(4) 0.4373(4) 0.9442(3) 0.0488(14) Uani 1 1 d D U . . .
H12C H 0.119327 0.493384 0.963505 0.059 Uiso 0.470(10) 1 calc R . P B 2
H12D H 0.186813 0.421265 0.961574 0.059 Uiso 0.470(10) 1 calc R . P B 2
H12A H 0.153306 0.490450 0.961460 0.059 Uiso 0.530(10) 1 calc R . P B 1
H12B H 0.168619 0.393617 0.962195 0.059 Uiso 0.530(10) 1 calc R . P B 1
C13A C 0.0500(12) 0.4247(11) 0.9832(9) 0.070(4) Uani 0.530(10) 1 d D U P B 1
H13A H -0.000891 0.458337 0.956087 0.106 Uiso 0.530(10) 1 calc GR . P B 1
H13B H 0.071530 0.440829 1.038647 0.106 Uiso 0.530(10) 1 calc GR . P B 1
H13C H 0.032794 0.366879 0.979528 0.106 Uiso 0.530(10) 1 calc GR . P B 1
C13B C 0.0713(15) 0.3784(11) 0.9782(11) 0.070(4) Uani 0.470(10) 1 d D U P B 2
H13D H 0.008957 0.393268 0.959410 0.106 Uiso 0.470(10) 1 calc GR . P B 2
H13E H 0.091987 0.381394 1.035753 0.106 Uiso 0.470(10) 1 calc GR . P B 2
H13F H 0.078889 0.322462 0.961431 0.106 Uiso 0.470(10) 1 calc GR . P B 2
C14 C 0.1096(3) 0.3649(3) 0.8177(3) 0.0351(11) Uani 1 1 d . U . . .
C15 C 0.1706(4) 0.3677(3) 0.7776(3) 0.0487(14) Uani 1 1 d . U . . .
H15 H 0.199035 0.417940 0.773724 0.058 Uiso 1 1 calc R . . . .
C16 C 0.1911(5) 0.2979(4) 0.7426(4) 0.0532(16) Uani 1 1 d . U . . .
H16 H 0.232619 0.301193 0.714123 0.064 Uiso 1 1 calc R . . . .
C17 C 0.1523(4) 0.2238(3) 0.7485(3) 0.0388(11) Uani 1 1 d . U . . .
C18 C 0.0904(5) 0.2227(4) 0.7862(5) 0.064(2) Uani 1 1 d . U . . .
H18 H 0.060694 0.172821 0.788680 0.077 Uiso 1 1 calc R . . . .
C19 C 0.0689(5) 0.2916(4) 0.8213(5) 0.064(2) Uani 1 1 d . U . . .
H19 H 0.025830 0.288280 0.848086 0.077 Uiso 1 1 calc R . . . .
C20 C 0.1747(4) 0.1448(4) 0.7137(4) 0.0477(14) Uani 1 1 d . U . . .
H20A H 0.200426 0.158095 0.671141 0.057 Uiso 1 1 calc DR . . . .
H20B H 0.120242 0.113101 0.690514 0.057 Uiso 1 1 calc R . . . .
C21 C 0.2395(5) 0.0929(4) 0.7755(5) 0.0673(18) Uani 1 1 d D U . . .
H21C H 0.251334 0.043648 0.747968 0.081 Uiso 0.470(11) 1 calc R . P C 2
H21D H 0.207748 0.073751 0.812162 0.081 Uiso 0.470(11) 1 calc R . P C 2
H21A H 0.240342 0.035630 0.757546 0.081 Uiso 0.530(11) 1 calc R . P C 1
H21B H 0.225551 0.093288 0.825993 0.081 Uiso 0.530(11) 1 calc R . P C 1
C22A C 0.3286(8) 0.1374(12) 0.7831(14) 0.111(4) Uani 0.530(11) 1 d D U P C 1
H22A H 0.322620 0.169065 0.734419 0.133 Uiso 0.530(11) 1 calc DR . P C 1
H22B H 0.340553 0.176725 0.827265 0.133 Uiso 0.530(11) 1 calc R . P C 1
C22B C 0.3293(10) 0.1244(17) 0.8268(11) 0.103(4) Uani 0.470(11) 1 d D U P C 2
H22C H 0.322354 0.177741 0.850536 0.123 Uiso 0.470(11) 1 calc R . P C 2
H22D H 0.355509 0.085084 0.869768 0.123 Uiso 0.470(11) 1 calc R . P C 2
C23A C 0.3997(10) 0.0851(11) 0.7955(16) 0.111(4) Uani 0.530(11) 1 d D U P C 1
H23A H 0.399433 0.055810 0.746854 0.133 Uiso 0.530(11) 1 calc R . P C 1
H23B H 0.401945 0.044963 0.837640 0.133 Uiso 0.530(11) 1 calc R . P C 1
C23B C 0.3859(11) 0.1333(17) 0.7769(11) 0.103(4) Uani 0.470(11) 1 d D U P C 2
H23C H 0.382971 0.191762 0.761748 0.123 Uiso 0.470(11) 1 calc R . P C 2
H23D H 0.357197 0.102376 0.728221 0.123 Uiso 0.470(11) 1 calc R . P C 2
C24A C 0.4805(10) 0.1519(12) 0.8224(15) 0.111(4) Uani 0.530(11) 1 d D U P C 1
H24A H 0.518059 0.131744 0.873865 0.133 Uiso 0.530(11) 1 calc R . P C 1
H24B H 0.514800 0.143165 0.785183 0.133 Uiso 0.530(11) 1 calc R . P C 1
C24B C 0.4927(11) 0.1076(16) 0.8029(12) 0.103(4) Uani 0.470(11) 1 d D U P C 2
H24C H 0.512004 0.143554 0.766559 0.123 Uiso 0.470(11) 1 calc R . P C 2
H24D H 0.513146 0.136235 0.854078 0.123 Uiso 0.470(11) 1 calc R . P C 2
C25A C 0.4790(10) 0.2359(11) 0.8312(13) 0.111(4) Uani 0.530(11) 1 d D U P C 1
H25A H 0.462734 0.262011 0.779337 0.166 Uiso 0.530(11) 1 calc GR . P C 1
H25B H 0.537413 0.254905 0.862290 0.166 Uiso 0.530(11) 1 calc GR . P C 1
H25C H 0.435984 0.250369 0.858241 0.166 Uiso 0.530(11) 1 calc GR . P C 1
C25B C 0.5571(12) 0.0481(14) 0.8154(11) 0.103(4) Uani 0.470(11) 1 d D U P C 2
H25D H 0.612319 0.073095 0.813765 0.154 Uiso 0.470(11) 1 calc GR . P C 2
H25E H 0.539058 0.006175 0.774398 0.154 Uiso 0.470(11) 1 calc GR . P C 2
H25F H 0.565545 0.022827 0.867016 0.154 Uiso 0.470(11) 1 calc GR . P C 2
C26 C 0.1749(3) 0.7943(3) 0.6150(3) 0.0312(10) Uani 1 1 d . U . . .
C27 C 0.3048(4) 0.8774(3) 0.6398(3) 0.0396(12) Uani 1 1 d . U . . .
H27A H 0.365253 0.870246 0.636782 0.048 Uiso 1 1 calc R . . . .
H27B H 0.307456 0.875365 0.695990 0.048 Uiso 1 1 calc R . . . .
C28 C 0.2705(5) 0.9610(4) 0.6065(4) 0.0525(15) Uani 1 1 d . U . . .
H28A H 0.270934 0.964677 0.551772 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.308142 1.003981 0.637603 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.210287 0.968245 0.608650 0.079 Uiso 1 1 calc GR . . . .
C29 C 0.2821(3) 0.7603(3) 0.5454(3) 0.0350(11) Uani 1 1 d . U . . .
C30 C 0.2833(3) 0.6759(3) 0.5497(3) 0.0363(11) Uani 1 1 d . U . . .
H30 H 0.261934 0.648917 0.587435 0.044 Uiso 1 1 calc R . . . .
C31 C 0.3157(4) 0.6307(3) 0.4990(3) 0.0402(12) Uani 1 1 d . U . . .
H31 H 0.315702 0.572679 0.502319 0.048 Uiso 1 1 calc R . . . .
C32 C 0.3485(4) 0.6679(4) 0.4430(3) 0.0455(13) Uani 1 1 d . U . . .
C33 C 0.3489(4) 0.7522(4) 0.4414(3) 0.0495(14) Uani 1 1 d . U . . .
H33 H 0.372245 0.779233 0.404900 0.059 Uiso 1 1 calc R . . . .
C34 C 0.3163(4) 0.7990(4) 0.4915(3) 0.0424(12) Uani 1 1 d . U . . .
H34 H 0.317383 0.857053 0.489021 0.051 Uiso 1 1 calc R . . . .
C35 C 0.3812(6) 0.6171(5) 0.3872(4) 0.0675(19) Uani 1 1 d D U . . .
H35A H 0.394533 0.561554 0.409710 0.081 Uiso 0.530(10) 1 calc R . P B 1
H35B H 0.332952 0.611824 0.337274 0.081 Uiso 0.530(10) 1 calc R . P B 1
H35C H 0.378760 0.649976 0.339929 0.081 Uiso 0.470(10) 1 calc R . P B 2
H35D H 0.342507 0.568959 0.370199 0.081 Uiso 0.470(10) 1 calc R . P B 2
C36A C 0.4607(8) 0.6487(9) 0.3686(7) 0.062(3) Uani 0.530(10) 1 d D U P B 1
H36A H 0.470308 0.616881 0.324630 0.074 Uiso 0.530(10) 1 calc R . P B 1
H36B H 0.451827 0.706755 0.352294 0.074 Uiso 0.530(10) 1 calc R . P B 1
C36B C 0.4805(10) 0.5868(11) 0.4280(10) 0.077(4) Uani 0.470(10) 1 d D U P B 2
H36C H 0.480792 0.555662 0.475671 0.093 Uiso 0.470(10) 1 calc R . P B 2
H36D H 0.495034 0.547563 0.391512 0.093 Uiso 0.470(10) 1 calc R . P B 2
C37A C 0.5365(14) 0.641(2) 0.4374(18) 0.116(11) Uani 0.530(10) 1 d D U P B 1
H37A H 0.540436 0.584366 0.457301 0.139 Uiso 0.530(10) 1 calc R . P B 1
H37B H 0.529184 0.677949 0.479150 0.139 Uiso 0.530(10) 1 calc R . P B 1
C37B C 0.5516(14) 0.6452(12) 0.4510(18) 0.067(6) Uani 0.470(10) 1 d D U P B 2
H37C H 0.539792 0.681342 0.491237 0.081 Uiso 0.470(10) 1 calc R . P B 2
H37D H 0.547932 0.679766 0.404582 0.081 Uiso 0.470(10) 1 calc R . P B 2
C38A C 0.6199(11) 0.6627(13) 0.4197(11) 0.100(6) Uani 0.530(10) 1 d D U P B 1
H38A H 0.612330 0.716864 0.393668 0.120 Uiso 0.530(10) 1 calc R . P B 1
H38B H 0.629488 0.622150 0.381840 0.120 Uiso 0.530(10) 1 calc R . P B 1
C38B C 0.6494(14) 0.6155(12) 0.4844(14) 0.092(6) Uani 0.470(10) 1 d D U P B 2
H38C H 0.665789 0.576616 0.448553 0.110 Uiso 0.470(10) 1 calc R . P B 2
H38D H 0.662026 0.590986 0.537381 0.110 Uiso 0.470(10) 1 calc R . P B 2
C39A C 0.7134(14) 0.6659(13) 0.5005(15) 0.096(5) Uani 0.530(10) 1 d D U P B 1
H39A H 0.704574 0.696697 0.545262 0.115 Uiso 0.530(10) 1 calc R . P B 1
H39B H 0.737690 0.610896 0.517751 0.115 Uiso 0.530(10) 1 calc R . P B 1
C39B C 0.699(3) 0.711(2) 0.487(4) 0.24(3) Uani 0.470(10) 1 d D U P B 2
H39C H 0.656497 0.749837 0.453958 0.287 Uiso 0.470(10) 1 calc R . P B 2
H39D H 0.718477 0.731479 0.541274 0.287 Uiso 0.470(10) 1 calc R . P B 2
C40 C 0.7596(10) 0.7064(10) 0.4635(10) 0.171(6) Uani 1 1 d . U . . .
H40A H 0.820153 0.712062 0.497749 0.256 Uiso 0.530(10) 1 calc GR . P B 1
H40B H 0.733849 0.760760 0.449246 0.256 Uiso 0.530(10) 1 calc GR . P B 1
H40C H 0.759432 0.676618 0.415721 0.256 Uiso 0.530(10) 1 calc GR . P B 1
H40D H 0.804587 0.671595 0.498655 0.256 Uiso 0.470(10) 1 calc GR . P B 2
H40E H 0.783657 0.761248 0.461585 0.256 Uiso 0.470(10) 1 calc GR . P B 2
H40F H 0.741565 0.682628 0.410564 0.256 Uiso 0.470(10) 1 calc GR . P B 2
C41 C 0.2713(4) 0.6777(3) 0.7358(3) 0.0326(10) Uani 1 1 d . U . . .
C42 C 0.2221(3) 0.5691(3) 0.8177(3) 0.0337(11) Uani 1 1 d . U . . .
C43 C 0.1304(3) 0.7050(3) 0.7814(3) 0.0325(11) Uani 1 1 d . U . . .
C44A C 0.5056(18) 0.4919(16) 0.8658(16) 0.116(5) Uani 0.474(13) 1 d D U P A 1
H44C H 0.504428 0.444717 0.900275 0.139 Uiso 0.474(13) 1 calc R . P A 1
H44D H 0.564727 0.494168 0.858666 0.139 Uiso 0.474(13) 1 calc R . P A 1
C44B C 0.429(2) 0.434(3) 0.843(3) 0.319(15) Uani 0.526(13) 1 d D U P A 2
H44A H 0.377897 0.459223 0.804081 0.382 Uiso 0.526(13) 1 calc R . P A 2
H44B H 0.409215 0.420442 0.889159 0.382 Uiso 0.526(13) 1 calc R . P A 2
C45A C 0.4356(14) 0.4784(15) 0.7841(13) 0.116(5) Uani 0.474(13) 1 d D U P A 1
H45D H 0.431136 0.527837 0.752080 0.174 Uiso 0.474(13) 1 calc GR . P A 1
H45E H 0.378498 0.466648 0.791667 0.174 Uiso 0.474(13) 1 calc GR . P A 1
H45F H 0.453376 0.432101 0.757381 0.174 Uiso 0.474(13) 1 calc GR . P A 1
C45B C 0.4424(19) 0.350(3) 0.807(3) 0.319(15) Uani 0.526(13) 1 d D U P A 2
H45A H 0.387798 0.318356 0.795207 0.478 Uiso 0.526(13) 1 calc R . P A 2
H45B H 0.457956 0.359099 0.758675 0.478 Uiso 0.526(13) 1 calc R . P A 2
H45C H 0.489674 0.319824 0.844835 0.478 Uiso 0.526(13) 1 calc R . P A 2
C46A C 0.5771(14) 0.5999(16) 0.9595(14) 0.116(5) Uani 0.474(13) 1 d D U P A 1
H46C H 0.586846 0.646173 0.927264 0.139 Uiso 0.474(13) 1 calc R . P A 1
H46D H 0.614836 0.555760 0.949305 0.139 Uiso 0.474(13) 1 calc R . P A 1
C46B C 0.535(2) 0.575(3) 0.924(3) 0.319(15) Uani 0.526(13) 1 d D U P A 2
H46A H 0.514982 0.621066 0.886614 0.382 Uiso 0.526(13) 1 calc R . P A 2
H46B H 0.597478 0.567899 0.927333 0.382 Uiso 0.526(13) 1 calc R . P A 2
C47A C 0.6389(14) 0.6293(15) 1.0431(14) 0.116(5) Uani 0.474(13) 1 d D U P A 1
H47D H 0.677052 0.673659 1.035910 0.174 Uiso 0.474(13) 1 calc GR . P A 1
H47E H 0.675096 0.583292 1.069966 0.174 Uiso 0.474(13) 1 calc GR . P A 1
H47F H 0.602542 0.648936 1.074948 0.174 Uiso 0.474(13) 1 calc GR . P A 1
C47B C 0.545(2) 0.621(3) 1.003(3) 0.319(15) Uani 0.526(13) 1 d D U P A 2
H47A H 0.487790 0.625814 1.011200 0.478 Uiso 0.526(13) 1 calc GR . P A 2
H47B H 0.569855 0.675230 1.000183 0.478 Uiso 0.526(13) 1 calc GR . P A 2
H47C H 0.584981 0.589596 1.045867 0.478 Uiso 0.526(13) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Cl1 2.4968(11) . ?
Re1 N1 2.199(4) . ?
Re1 N2 2.211(4) . ?
Re1 C41 1.921(5) . ?
Re1 C42 1.911(5) . ?
Re1 C43 1.915(5) . ?
O1 C26 1.231(6) . ?
O2 C11 1.216(6) . ?
O3 C41 1.138(6) . ?
O4 C42 1.157(6) . ?
O5 C43 1.149(6) . ?
O6A C44A 1.53(2) . ?
O6A C46A 1.51(2) . ?
O6B C44B 1.52(2) . ?
O6B C46B 1.52(2) . ?
N1 C1 1.353(6) . ?
N1 C5 1.360(6) . ?
N2 C6 1.351(6) . ?
N2 C10 1.344(6) . ?
N3 C11 1.348(6) . ?
N3 C12 1.476(6) . ?
N3 C14 1.440(7) . ?
N4 C26 1.339(7) . ?
N4 C27 1.476(6) . ?
N4 C29 1.442(7) . ?
C1 C2 1.374(7) . ?
C1 C11 1.522(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(7) . ?
C5 C6 1.488(7) . ?
C6 C7 1.392(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(6) . ?
C10 C26 1.521(7) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13A 1.556(13) . ?
C12 C13B 1.521(13) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 C15 1.371(8) . ?
C14 C19 1.373(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(8) . ?
C17 C18 1.354(8) . ?
C17 C20 1.519(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(9) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(9) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22A 1.567(15) . ?
C21 C22B 1.539(16) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.383(19) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23B 1.45(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.647(19) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.68(2) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.38(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.38(2) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.524(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.380(8) . ?
C29 C34 1.392(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(8) . ?
C32 C33 1.377(9) . ?
C32 C35 1.505(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(8) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C35 C36A 1.497(14) . ?
C35 C36B 1.610(16) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.45(2) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.44(2) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.50(4) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.57(3) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.73(2) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.74(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40 1.31(3) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40 1.16(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.56(2) . ?
C44B H44A 0.9900 . ?
C44B H44B 0.9900 . ?
C44B C45B 1.56(3) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.59(2) . ?
C46B H46A 0.9900 . ?
C46B H46B 0.9900 . ?
C46B C47B 1.55(3) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?

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 Re1 Cl1 81.16(10) . . ?
N1 Re1 N2 74.95(14) . . ?
N2 Re1 Cl1 82.21(10) . . ?
C41 Re1 Cl1 93.46(15) . . ?
C41 Re1 N1 172.99(17) . . ?
C41 Re1 N2 99.96(18) . . ?
C42 Re1 Cl1 94.21(15) . . ?
C42 Re1 N1 100.69(18) . . ?
C42 Re1 N2 174.70(17) . . ?
C42 Re1 C41 84.1(2) . . ?
C42 Re1 C43 86.9(2) . . ?
C43 Re1 Cl1 178.68(15) . . ?
C43 Re1 N1 98.00(18) . . ?
C43 Re1 N2 96.61(17) . . ?
C43 Re1 C41 87.3(2) . . ?
C46A O6A C44A 108.1(16) . . ?
C46B O6B C44B 154(4) . . ?
C1 N1 Re1 126.9(3) . . ?
C1 N1 C5 117.5(4) . . ?
C5 N1 Re1 114.9(3) . . ?
C6 N2 Re1 114.1(3) . . ?
C10 N2 Re1 126.2(3) . . ?
C10 N2 C6 118.7(4) . . ?
C11 N3 C12 117.1(5) . . ?
C11 N3 C14 124.9(4) . . ?
C14 N3 C12 117.7(4) . . ?
C26 N4 C27 117.3(4) . . ?
C26 N4 C29 124.5(4) . . ?
C29 N4 C27 118.1(4) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 C11 117.4(4) . . ?
C2 C1 C11 118.7(4) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 115.7(4) . . ?
C4 C5 C6 122.4(4) . . ?
N2 C6 C5 116.6(4) . . ?
N2 C6 C7 121.1(4) . . ?
C7 C6 C5 122.2(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.7(5) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(5) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(5) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 122.3(5) . . ?
N2 C10 C26 117.4(4) . . ?
C9 C10 C26 119.6(4) . . ?
O2 C11 N3 124.8(5) . . ?
O2 C11 C1 118.5(4) . . ?
N3 C11 C1 116.5(4) . . ?
N3 C12 H12C 109.7 . . ?
N3 C12 H12D 109.7 . . ?
N3 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
N3 C12 C13A 112.5(8) . . ?
N3 C12 C13B 109.8(9) . . ?
H12C C12 H12D 108.2 . . ?
H12A C12 H12B 107.8 . . ?
C13A C12 H12A 109.1 . . ?
C13A C12 H12B 109.1 . . ?
C13B C12 H12C 109.7 . . ?
C13B C12 H12D 109.7 . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C15 C14 N3 121.2(5) . . ?
C15 C14 C19 118.3(5) . . ?
C19 C14 N3 120.5(5) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(6) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C20 123.3(5) . . ?
C18 C17 C16 117.5(6) . . ?
C18 C17 C20 119.2(5) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C18 120.3(6) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C17 C20 H20A 109.3 . . ?
C17 C20 H20B 109.3 . . ?
C17 C20 C21 111.7(5) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21C 106.5 . . ?
C20 C21 H21D 106.5 . . ?
C20 C21 H21A 111.4 . . ?
C20 C21 H21B 111.4 . . ?
C20 C21 C22A 101.8(9) . . ?
C20 C21 C22B 123.5(12) . . ?
H21C C21 H21D 106.5 . . ?
H21A C21 H21B 109.3 . . ?
C22A C21 H21A 111.4 . . ?
C22A C21 H21B 111.4 . . ?
C22B C21 H21C 106.5 . . ?
C22B C21 H21D 106.5 . . ?
C21 C22A H22A 108.8 . . ?
C21 C22A H22B 108.8 . . ?
H22A C22A H22B 107.7 . . ?
C23A C22A C21 114.0(15) . . ?
C23A C22A H22A 108.8 . . ?
C23A C22A H22B 108.8 . . ?
C21 C22B H22C 110.1 . . ?
C21 C22B H22D 110.1 . . ?
H22C C22B H22D 108.4 . . ?
C23B C22B C21 108.0(13) . . ?
C23B C22B H22C 110.1 . . ?
C23B C22B H22D 110.1 . . ?
C22A C23A H23A 111.8 . . ?
C22A C23A H23B 111.8 . . ?
C22A C23A C24A 99.8(14) . . ?
H23A C23A H23B 109.5 . . ?
C24A C23A H23A 111.8 . . ?
C24A C23A H23B 111.8 . . ?
C22B C23B H23C 106.1 . . ?
C22B C23B H23D 106.1 . . ?
C22B C23B C24B 124.9(18) . . ?
H23C C23B H23D 106.3 . . ?
C24B C23B H23C 106.1 . . ?
C24B C23B H23D 106.1 . . ?
C23A C24A H24A 104.6 . . ?
C23A C24A H24B 104.6 . . ?
H24A C24A H24B 105.7 . . ?
C25A C24A C23A 130.8(16) . . ?
C25A C24A H24A 104.6 . . ?
C25A C24A H24B 104.6 . . ?
C23B C24B H24C 99.3 . . ?
C23B C24B H24D 99.3 . . ?
H24C C24B H24D 104.0 . . ?
C25B C24B C23B 150(2) . . ?
C25B C24B H24C 99.3 . . ?
C25B C24B H24D 99.3 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
O1 C26 N4 123.9(5) . . ?
O1 C26 C10 117.5(4) . . ?
N4 C26 C10 118.4(4) . . ?
N4 C27 H27A 109.1 . . ?
N4 C27 H27B 109.1 . . ?
N4 C27 C28 112.7(5) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N4 121.5(4) . . ?
C30 C29 C34 119.3(5) . . ?
C34 C29 N4 119.1(5) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(5) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 121.9(5) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C35 120.8(6) . . ?
C33 C32 C31 117.1(5) . . ?
C33 C32 C35 122.1(6) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.7(5) . . ?
C33 C34 H34 120.2 . . ?
C32 C35 H35A 108.2 . . ?
C32 C35 H35B 108.2 . . ?
C32 C35 H35C 109.4 . . ?
C32 C35 H35D 109.4 . . ?
C32 C35 C36B 111.2(8) . . ?
H35A C35 H35B 107.4 . . ?
H35C C35 H35D 108.0 . . ?
C36A C35 C32 116.3(7) . . ?
C36A C35 H35A 108.2 . . ?
C36A C35 H35B 108.2 . . ?
C36B C35 H35C 109.4 . . ?
C36B C35 H35D 109.4 . . ?
C35 C36A H36A 109.8 . . ?
C35 C36A H36B 109.8 . . ?
H36A C36A H36B 108.3 . . ?
C37A C36A C35 109.3(16) . . ?
C37A C36A H36A 109.8 . . ?
C37A C36A H36B 109.8 . . ?
C35 C36B H36C 107.2 . . ?
C35 C36B H36D 107.2 . . ?
H36C C36B H36D 106.8 . . ?
C37B C36B C35 120.5(14) . . ?
C37B C36B H36C 107.2 . . ?
C37B C36B H36D 107.2 . . ?
C36A C37A H37A 109.3 . . ?
C36A C37A H37B 109.3 . . ?
C36A C37A C38A 112(2) . . ?
H37A C37A H37B 107.9 . . ?
C38A C37A H37A 109.3 . . ?
C38A C37A H37B 109.3 . . ?
C36B C37B H37C 107.2 . . ?
C36B C37B H37D 107.2 . . ?
C36B C37B C38B 120.7(16) . . ?
H37C C37B H37D 106.8 . . ?
C38B C37B H37C 107.2 . . ?
C38B C37B H37D 107.2 . . ?
C37A C38A H38A 108.4 . . ?
C37A C38A H38B 108.4 . . ?
C37A C38A C39A 115.4(19) . . ?
H38A C38A H38B 107.5 . . ?
C39A C38A H38A 108.4 . . ?
C39A C38A H38B 108.4 . . ?
C37B C38B H38C 112.3 . . ?
C37B C38B H38D 112.3 . . ?
C37B C38B C39B 97(2) . . ?
H38C C38B H38D 109.9 . . ?
C39B C38B H38C 112.3 . . ?
C39B C38B H38D 112.3 . . ?
C38A C39A H39A 112.9 . . ?
C38A C39A H39B 112.9 . . ?
H39A C39A H39B 110.3 . . ?
C40 C39A C38A 94.1(17) . . ?
C40 C39A H39A 112.9 . . ?
C40 C39A H39B 112.9 . . ?
C38B C39B H39C 109.4 . . ?
C38B C39B H39D 109.4 . . ?
H39C C39B H39D 108.0 . . ?
C40 C39B C38B 111(3) . . ?
C40 C39B H39C 109.4 . . ?
C40 C39B H39D 109.4 . . ?
C39A C40 H40A 109.5 . . ?
C39A C40 H40B 109.5 . . ?
C39A C40 H40C 109.5 . . ?
C39B C40 H40D 109.5 . . ?
C39B C40 H40E 109.5 . . ?
C39B C40 H40F 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
O3 C41 Re1 176.9(4) . . ?
O4 C42 Re1 176.7(4) . . ?
O5 C43 Re1 175.2(5) . . ?
O6A C44A H44C 109.1 . . ?
O6A C44A H44D 109.1 . . ?
O6A C44A C45A 112.7(17) . . ?
H44C C44A H44D 107.8 . . ?
C45A C44A H44C 109.1 . . ?
C45A C44A H44D 109.1 . . ?
O6B C44B H44A 105.1 . . ?
O6B C44B H44B 105.1 . . ?
O6B C44B C45B 129(3) . . ?
H44A C44B H44B 105.9 . . ?
C45B C44B H44A 105.1 . . ?
C45B C44B H44B 105.1 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44B C45B H45A 109.5 . . ?
C44B C45B H45B 109.5 . . ?
C44B C45B H45C 109.5 . . ?
H45A C45B H45B 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
O6A C46A H46C 98.7 . . ?
O6A C46A H46D 98.7 . . ?
O6A C46A C47A 151(2) . . ?
H46C C46A H46D 103.9 . . ?
C47A C46A H46C 98.7 . . ?
C47A C46A H46D 98.7 . . ?
O6B C46B H46A 99.9 . . ?
O6B C46B H46B 99.9 . . ?
O6B C46B C47B 147(5) . . ?
H46A C46B H46B 104.2 . . ?
C47B C46B H46A 99.9 . . ?
C47B C46B H46B 99.9 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46B C47B H47A 109.5 . . ?
C46B C47B H47B 109.5 . . ?
C46B C47B H47C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_ch1jw286s_0m
_database_code_depnum_ccdc_archive 'CCDC 1953191'
loop_
_audit_author_name
_audit_author_address
'Craig C. Robertson'
;The University of Sheffield
United Kingdom
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.08.16 svn.r3652 for OlexSys, GUI svn.r5895)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H50 Br Mn N4 O5, 0.5(C4 H10 O)'
_chemical_formula_sum            'C45 H55 Br Mn N4 O5.50'
_chemical_formula_weight         874.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_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                   15.8147(12)
_cell_length_b                   16.2939(11)
_cell_length_c                   17.9380(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.379(4)
_cell_angle_gamma                90
_cell_volume                     4434.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    110.01
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.6212.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_min         1.342
_diffrn_ambient_temperature      110.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5265
_reflns_number_total             10219
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10219
_refine_ls_number_restraints     531
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.060
_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)+(0.0961P)²+25.8920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24B-C23B \\sim C24B-C23A \\sim C22-C23A \\sim C22-C23B \\sim C21B-C22 \\sim
C21A-C22 \\sim C21A-C20
 \\sim C21B-C20 \\sim C24B-C25B \\sim C24A-C25A
 with sigma of 0.02
 C4S-C3S \\sim C2S-C1S
 with sigma of 0.02
 O1S-C3S \\sim O1S-C2S
 with sigma of 0.02
 C4S-O1S \\sim O1S-C1S
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1S \\sim C1S \\sim C2S \\sim C3S \\sim C4S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C24B) = Uanis(C25B) = Uanis(C24A) = Uanis(C25A) = Uanis(C23B) =
Uanis(C23A) = Uanis(C22)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H20C)=Sof(H20D)=Sof(H22C)=Sof(H22D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=
 Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=Sof(C25B)=
 Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(H20A)=Sof(H20B)=Sof(H22A)=Sof(H22B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=
 Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Fixed Sof: O1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5) H2SB(0.5)
 H2SA(0.5) C3S(0.5) H3SB(0.5) H3SA(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C20(H20A,H20B), C20(H20C,H20D), C22(H22A,H22B), C22(H22C,
 H22D), C27(H27C,H27D), C27(H27A,H27B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C21A(H21A,H21B), C23A(H23A,
 H23B), C24A(H24A,H24B), C21B(H21C,H21D), C23B(H23C,H23D), C24B(H24C,H24D),
 C2S(H2SB,H2SA), C3S(H3SB,H3SA)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C15(H15), C16(H16), C18(H18),
 C19(H19), C30(H30), C31(H31), C33(H33), C34(H34)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C40(H40A,H40B,H40C), C25A(H25A,H25B,H25C), C28A(H28A,
 H28B,H28C), C25B(H25D,H25E,H25F), C28B(H28D,H28E,H28F), C1S(H1SA,H1SB,H1SC),
 C4S(H4SA,H4SB,H4SC)
;
_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
Br01 Br 0.70866(6) 0.48844(4) 0.63700(4) 0.0443(3) Uani 1 1 d . . . . .
Mn1 Mn 0.65543(8) 0.37718(6) 0.71291(6) 0.0388(3) Uani 1 1 d . . . . .
O1 O 0.6542(4) 0.1661(3) 0.6664(3) 0.0479(13) Uani 1 1 d . . . . .
O2 O 0.5477(4) 0.4295(3) 0.8540(3) 0.0534(15) Uani 1 1 d . . . . .
O3 O 0.7571(4) 0.4549(3) 0.8592(3) 0.0554(15) Uani 1 1 d . . . . .
O4 O 0.8265(4) 0.2947(3) 0.7388(3) 0.0549(15) Uani 1 1 d . . . . .
O5 O 0.6109(4) 0.2506(3) 0.8123(3) 0.0595(16) Uani 1 1 d . . . . .
N1 N 0.5874(4) 0.3285(3) 0.6054(3) 0.0367(13) Uani 1 1 d . . . . .
N2 N 0.5397(4) 0.4448(3) 0.6877(3) 0.0368(14) Uani 1 1 d . . . . .
N3 N 0.7490(4) 0.1855(3) 0.5938(3) 0.0420(14) Uani 1 1 d . . . . .
N4 N 0.5916(5) 0.5629(4) 0.8567(3) 0.0520(17) Uani 1 1 d . . . . .
C1 C 0.6117(5) 0.2653(4) 0.5669(4) 0.0382(16) Uani 1 1 d . . . . .
C2 C 0.5706(5) 0.2501(4) 0.4888(4) 0.0407(17) Uani 1 1 d . . . . .
H2 H 0.589554 0.205429 0.463520 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5033(6) 0.2990(5) 0.4484(4) 0.0464(19) Uani 1 1 d . . . . .
H3 H 0.476043 0.290134 0.394596 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4758(6) 0.3618(4) 0.4878(4) 0.0433(18) Uani 1 1 d . . . . .
H4 H 0.427679 0.395713 0.461736 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5188(5) 0.3751(4) 0.5658(4) 0.0361(15) Uani 1 1 d . . . . .
C6 C 0.4914(5) 0.4401(4) 0.6126(4) 0.0364(15) Uani 1 1 d . . . . .
C7 C 0.4198(5) 0.4914(4) 0.5807(4) 0.0401(16) Uani 1 1 d . . . . .
H7 H 0.388604 0.487963 0.527122 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3951(6) 0.5477(4) 0.6288(4) 0.0452(18) Uani 1 1 d . . . . .
H8 H 0.346507 0.583360 0.608601 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4423(5) 0.5511(4) 0.7067(4) 0.0424(17) Uani 1 1 d . . . . .
H9 H 0.426302 0.588633 0.740886 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5131(5) 0.4989(4) 0.7335(4) 0.0399(17) Uani 1 1 d . . . . .
C11 C 0.6750(5) 0.2031(4) 0.6140(4) 0.0403(16) Uani 1 1 d . . . . .
C12 C 0.8052(6) 0.1171(5) 0.6351(4) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.810330 0.120939 0.691241 0.059 Uiso 1 1 calc R U . . .
H12B H 0.865068 0.123115 0.628678 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7697(7) 0.0334(5) 0.6060(5) 0.064(3) Uani 1 1 d . . . . .
H13A H 0.770174 0.026976 0.551827 0.096 Uiso 1 1 calc R U . . .
H13B H 0.709243 0.028060 0.609495 0.096 Uiso 1 1 calc R U . . .
H13C H 0.806775 -0.009042 0.637936 0.096 Uiso 1 1 calc R U . . .
C14 C 0.7792(5) 0.2322(4) 0.5389(4) 0.0424(17) Uani 1 1 d . . . . .
C15 C 0.7826(6) 0.3172(5) 0.5426(4) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.763620 0.345043 0.581524 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8135(6) 0.3618(5) 0.4897(4) 0.0481(19) Uani 1 1 d . . . . .
H16 H 0.813734 0.420080 0.492335 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8439(6) 0.3240(5) 0.4335(4) 0.0501(19) Uani 1 1 d . . . . .
C18 C 0.8426(6) 0.2385(5) 0.4317(4) 0.056(2) Uani 1 1 d . . . . .
H18 H 0.863395 0.210757 0.393769 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8119(6) 0.1933(5) 0.4834(4) 0.054(2) Uani 1 1 d . . . . .
H19 H 0.813025 0.135021 0.481390 0.065 Uiso 1 1 calc R U . . .
C20 C 0.8767(7) 0.3736(6) 0.3762(5) 0.073(3) Uani 1 1 d D . . . .
H20A H 0.830467 0.373490 0.325782 0.088 Uiso 0.452(10) 1 calc R U P A 1
H20B H 0.884653 0.431079 0.394750 0.088 Uiso 0.452(10) 1 calc R U P A 1
H20C H 0.832832 0.416860 0.354103 0.088 Uiso 0.548(10) 1 calc R U P A 2
H20D H 0.880354 0.337205 0.333070 0.088 Uiso 0.548(10) 1 calc R U P A 2
C22 C 1.0391(8) 0.3549(9) 0.4346(8) 0.117(3) Uani 1 1 d D . . . .
H22A H 1.046213 0.413295 0.450342 0.140 Uiso 0.452(10) 1 calc R U P A 1
H22B H 1.029717 0.322477 0.478293 0.140 Uiso 0.452(10) 1 calc R U P A 1
H22C H 1.040655 0.321364 0.388995 0.140 Uiso 0.548(10) 1 calc R U P A 2
H22D H 1.026310 0.317300 0.473434 0.140 Uiso 0.548(10) 1 calc R U P A 2
C26 C 0.5552(6) 0.4932(5) 0.8204(4) 0.0434(17) Uani 1 1 d . . . . .
C27 C 0.6253(8) 0.5600(6) 0.9431(5) 0.077(3) Uani 1 1 d . . . . .
H27C H 0.662820 0.608381 0.962731 0.092 Uiso 0.48(3) 1 calc R U P B 2
H27D H 0.660859 0.509802 0.959786 0.092 Uiso 0.48(3) 1 calc R U P B 2
H27A H 0.613457 0.505204 0.961867 0.092 Uiso 0.52(3) 1 calc R U P B 1
H27B H 0.689801 0.568943 0.959266 0.092 Uiso 0.52(3) 1 calc R U P B 1
C29 C 0.6117(6) 0.6349(5) 0.8183(5) 0.0517(19) Uani 1 1 d . . . . .
C30 C 0.6671(9) 0.6331(5) 0.7751(5) 0.085(4) Uani 1 1 d . . . . .
H30 H 0.692513 0.582207 0.767096 0.103 Uiso 1 1 calc R U . . .
C31 C 0.6894(9) 0.7049(6) 0.7404(6) 0.092(4) Uani 1 1 d . . . . .
H31 H 0.729309 0.701393 0.709632 0.111 Uiso 1 1 calc R U . . .
C32 C 0.6545(6) 0.7786(5) 0.7508(5) 0.058(2) Uani 1 1 d . . . . .
C33 C 0.5969(9) 0.7774(6) 0.7902(10) 0.122(6) Uani 1 1 d . . . . .
H33 H 0.567750 0.827287 0.794703 0.147 Uiso 1 1 calc R U . . .
C34 C 0.5751(9) 0.7080(6) 0.8261(11) 0.132(6) Uani 1 1 d . . . . .
H34 H 0.534484 0.712098 0.856154 0.158 Uiso 1 1 calc R U . . .
C35 C 0.6797(7) 0.8566(5) 0.7160(6) 0.074(3) Uani 1 1 d . . . . .
H35A H 0.707700 0.841823 0.674958 0.089 Uiso 1 1 calc R U . . .
H35B H 0.625529 0.888189 0.691238 0.089 Uiso 1 1 calc R U . . .
C36 C 0.7405(8) 0.9090(7) 0.7739(6) 0.083(3) Uani 1 1 d . . . . .
H36A H 0.745779 0.962458 0.749279 0.100 Uiso 1 1 calc R U . . .
H36B H 0.714084 0.919694 0.816847 0.100 Uiso 1 1 calc R U . . .
C37 C 0.8257(11) 0.8769(13) 0.8056(15) 0.203(11) Uani 1 1 d . . . . .
H37A H 0.840150 0.889379 0.861839 0.243 Uiso 1 1 calc R U . . .
H37B H 0.818043 0.816616 0.801299 0.243 Uiso 1 1 calc R U . . .
C38 C 0.8978(13) 0.8912(15) 0.7872(14) 0.195(10) Uani 1 1 d . . . . .
H38A H 0.902918 0.951802 0.787771 0.233 Uiso 1 1 calc R U . . .
H38B H 0.884396 0.875012 0.731903 0.233 Uiso 1 1 calc R U . . .
C39 C 0.9823(12) 0.8640(13) 0.8201(13) 0.183(8) Uani 1 1 d . . . . .
H39A H 1.008908 0.895481 0.868163 0.219 Uiso 1 1 calc R U . . .
H39B H 1.017992 0.874146 0.783650 0.219 Uiso 1 1 calc R U . . .
C40 C 0.9854(13) 0.7643(14) 0.8413(13) 0.205(10) Uani 1 1 d . . . . .
H40A H 0.975027 0.732190 0.793353 0.307 Uiso 1 1 calc R U . . .
H40B H 0.939663 0.751675 0.866727 0.307 Uiso 1 1 calc R U . . .
H40C H 1.043362 0.750411 0.876253 0.307 Uiso 1 1 calc R U . . .
C41 C 0.7138(5) 0.4276(4) 0.8015(4) 0.0393(17) Uani 1 1 d . . . . .
C42 C 0.7576(6) 0.3245(5) 0.7250(4) 0.0433(17) Uani 1 1 d . . . . .
C43 C 0.6241(6) 0.2993(4) 0.7710(4) 0.0446(19) Uani 1 1 d . . . . .
C21A C 0.9613(9) 0.3447(12) 0.3629(10) 0.071(5) Uani 0.452(10) 1 d D . P A 1
H21A H 0.972532 0.376245 0.319435 0.086 Uiso 0.452(10) 1 calc R U P A 1
H21B H 0.955540 0.286113 0.347679 0.086 Uiso 0.452(10) 1 calc R U P A 1
C23A C 1.1192(17) 0.325(2) 0.4143(17) 0.117(3) Uani 0.452(10) 1 d D . P A 1
H23A H 1.111943 0.265844 0.401703 0.140 Uiso 0.452(10) 1 calc R U P A 1
H23B H 1.123486 0.354128 0.367022 0.140 Uiso 0.452(10) 1 calc R U P A 1
C24A C 1.200(3) 0.3366(19) 0.4748(19) 0.117(3) Uani 0.452(10) 1 d D . P A 1
H24A H 1.198445 0.382308 0.510705 0.140 Uiso 0.452(10) 1 calc R U P A 1
H24B H 1.253021 0.340985 0.455460 0.140 Uiso 0.452(10) 1 calc R U P A 1
C25A C 1.189(2) 0.2543(17) 0.5061(17) 0.117(3) Uani 0.452(10) 1 d D . P A 1
H25A H 1.130020 0.233248 0.479446 0.175 Uiso 0.452(10) 1 calc R U P A 1
H25B H 1.195119 0.258636 0.561928 0.175 Uiso 0.452(10) 1 calc R U P A 1
H25C H 1.233613 0.216756 0.497661 0.175 Uiso 0.452(10) 1 calc R U P A 1
C28A C 0.583(2) 0.6221(15) 0.9772(10) 0.084(10) Uani 0.52(3) 1 d . . P B 1
H28A H 0.577825 0.672776 0.946820 0.126 Uiso 0.52(3) 1 calc R U P B 1
H28B H 0.618436 0.632552 1.030702 0.126 Uiso 0.52(3) 1 calc R U P B 1
H28C H 0.524262 0.603200 0.977236 0.126 Uiso 0.52(3) 1 calc R U P B 1
C21B C 0.9654(10) 0.4137(12) 0.4099(11) 0.100(6) Uani 0.548(10) 1 d D . P A 2
H21C H 0.977226 0.451133 0.370590 0.120 Uiso 0.548(10) 1 calc R U P A 2
H21D H 0.963057 0.447291 0.455297 0.120 Uiso 0.548(10) 1 calc R U P A 2
C23B C 1.1299(12) 0.3910(16) 0.4692(14) 0.117(3) Uani 0.548(10) 1 d D . P A 2
H23C H 1.145158 0.421314 0.426878 0.140 Uiso 0.548(10) 1 calc R U P A 2
H23D H 1.124149 0.432506 0.507780 0.140 Uiso 0.548(10) 1 calc R U P A 2
C24B C 1.2083(18) 0.3388(17) 0.5079(14) 0.117(3) Uani 0.548(10) 1 d D . P A 2
H24C H 1.253397 0.375139 0.541486 0.140 Uiso 0.548(10) 1 calc R U P A 2
H24D H 1.189675 0.299788 0.542572 0.140 Uiso 0.548(10) 1 calc R U P A 2
C25B C 1.2519(18) 0.2905(16) 0.4586(14) 0.117(3) Uani 0.548(10) 1 d D . P A 2
H25D H 1.267900 0.327109 0.421427 0.175 Uiso 0.548(10) 1 calc R U P A 2
H25E H 1.211223 0.248217 0.430263 0.175 Uiso 0.548(10) 1 calc R U P A 2
H25F H 1.305080 0.264269 0.491598 0.175 Uiso 0.548(10) 1 calc R U P A 2
C28B C 0.536(2) 0.560(2) 0.9785(13) 0.105(12) Uani 0.48(3) 1 d . . P B 2
H28D H 0.499784 0.608072 0.959125 0.158 Uiso 0.48(3) 1 calc R U P B 2
H28E H 0.556173 0.561294 1.035424 0.158 Uiso 0.48(3) 1 calc R U P B 2
H28F H 0.501687 0.509892 0.961419 0.158 Uiso 0.48(3) 1 calc R U P B 2
O1S O 0.9999(19) 0.4339(18) 0.8949(17) 0.200(11) Uani 0.5 1 d D U P C -1
C1S C 1.1464(17) 0.3773(18) 1.041(2) 0.158(12) Uani 0.5 1 d D U P C -1
H1SA H 1.178515 0.332292 1.024862 0.237 Uiso 0.5 1 calc R U P C -1
H1SB H 1.124889 0.359347 1.084316 0.237 Uiso 0.5 1 calc R U P C -1
H1SC H 1.185954 0.424390 1.057063 0.237 Uiso 0.5 1 calc R U P C -1
C2S C 1.063(2) 0.404(3) 0.968(2) 0.180(12) Uani 0.5 1 d D U P C -1
H2SB H 1.035941 0.348854 0.964065 0.215 Uiso 0.5 1 calc R U P C -1
H2SA H 1.033947 0.434127 1.001835 0.215 Uiso 0.5 1 calc R U P C -1
C3S C 0.981(3) 0.512(2) 0.848(2) 0.181(12) Uani 0.5 1 d D U P C -1
H3SB H 1.042208 0.518026 0.844604 0.217 Uiso 0.5 1 calc R U P C -1
H3SA H 0.981324 0.547014 0.893725 0.217 Uiso 0.5 1 calc R U P C -1
C4S C 0.942(2) 0.584(3) 0.786(2) 0.221(18) Uani 0.5 1 d D U P C -1
H4SA H 0.887946 0.565547 0.748253 0.332 Uiso 0.5 1 calc R U P C -1
H4SB H 0.985915 0.598156 0.757946 0.332 Uiso 0.5 1 calc R U P C -1
H4SC H 0.929989 0.633310 0.812613 0.332 Uiso 0.5 1 calc R U P C -1


_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
Br01 Mn1 2.5487(12) . ?
Mn1 N1 2.082(6) . ?
Mn1 N2 2.075(6) . ?
Mn1 C41 1.796(8) . ?
Mn1 C42 1.788(10) . ?
Mn1 C43 1.798(7) . ?
O1 C11 1.238(8) . ?
O2 C26 1.223(9) . ?
O3 C41 1.156(8) . ?
O4 C42 1.154(9) . ?
O5 C43 1.143(8) . ?
N1 C1 1.355(9) . ?
N1 C5 1.351(9) . ?
N2 C6 1.350(8) . ?
N2 C10 1.350(9) . ?
N3 C11 1.349(10) . ?
N3 C12 1.487(9) . ?
N3 C14 1.429(9) . ?
N4 C26 1.354(10) . ?
N4 C27 1.491(10) . ?
N4 C29 1.441(10) . ?
C1 C2 1.389(9) . ?
C1 C11 1.506(10) . ?
C2 C3 1.364(11) . ?
C3 C4 1.382(10) . ?
C4 C5 1.389(9) . ?
C5 C6 1.490(9) . ?
C6 C7 1.394(10) . ?
C7 C8 1.388(10) . ?
C8 C9 1.388(10) . ?
C9 C10 1.380(11) . ?
C10 C26 1.516(10) . ?
C12 C13 1.509(11) . ?
C14 C15 1.387(10) . ?
C14 C19 1.396(10) . ?
C15 C16 1.389(10) . ?
C16 C17 1.379(11) . ?
C17 C18 1.392(11) . ?
C17 C20 1.509(11) . ?
C18 C19 1.376(11) . ?
C20 C21A 1.501(13) . ?
C20 C21B 1.511(14) . ?
C22 C21A 1.518(13) . ?
C22 C23A 1.495(15) . ?
C22 C21B 1.477(14) . ?
C22 C23B 1.513(14) . ?
C27 C28A 1.44(2) . ?
C27 C28B 1.70(3) . ?
C29 C30 1.323(13) . ?
C29 C34 1.348(13) . ?
C30 C31 1.415(13) . ?
C31 C32 1.356(12) . ?
C32 C33 1.300(14) . ?
C32 C35 1.519(13) . ?
C33 C34 1.393(16) . ?
C35 C36 1.473(14) . ?
C36 C37 1.408(19) . ?
C37 C38 1.30(2) . ?
C38 C39 1.37(2) . ?
C39 C40 1.67(3) . ?
C23A C24A 1.44(4) . ?
C24A C25A 1.485(16) . ?
C23B C24B 1.503(15) . ?
C24B C25B 1.491(15) . ?
O1S C2S 1.50(3) . ?
O1S C3S 1.51(3) . ?
C1S C2S 1.63(4) . ?
C3S C4S 1.62(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 Br01 86.47(15) . . ?
N2 Mn1 Br01 84.81(15) . . ?
N2 Mn1 N1 78.9(2) . . ?
C41 Mn1 Br01 89.0(2) . . ?
C41 Mn1 N1 175.0(3) . . ?
C41 Mn1 N2 98.7(3) . . ?
C41 Mn1 C43 88.1(3) . . ?
C42 Mn1 Br01 89.0(2) . . ?
C42 Mn1 N1 98.2(3) . . ?
C42 Mn1 N2 173.3(3) . . ?
C42 Mn1 C41 83.7(3) . . ?
C42 Mn1 C43 88.8(4) . . ?
C43 Mn1 Br01 176.5(3) . . ?
C43 Mn1 N1 96.5(3) . . ?
C43 Mn1 N2 97.5(3) . . ?
C1 N1 Mn1 128.0(5) . . ?
C5 N1 Mn1 113.7(4) . . ?
C5 N1 C1 117.4(6) . . ?
C6 N2 Mn1 113.8(4) . . ?
C10 N2 Mn1 128.4(5) . . ?
C10 N2 C6 117.3(6) . . ?
C11 N3 C12 117.9(6) . . ?
C11 N3 C14 123.7(6) . . ?
C14 N3 C12 118.2(6) . . ?
C26 N4 C27 116.9(7) . . ?
C26 N4 C29 125.0(6) . . ?
C29 N4 C27 117.5(7) . . ?
N1 C1 C2 122.0(7) . . ?
N1 C1 C11 117.7(6) . . ?
C2 C1 C11 119.6(6) . . ?
C3 C2 C1 120.4(7) . . ?
C2 C3 C4 118.1(7) . . ?
C3 C4 C5 119.7(7) . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 C6 114.9(6) . . ?
C4 C5 C6 122.7(7) . . ?
N2 C6 C5 115.5(6) . . ?
N2 C6 C7 122.7(6) . . ?
C7 C6 C5 121.8(6) . . ?
C8 C7 C6 118.6(7) . . ?
C9 C8 C7 119.1(7) . . ?
C10 C9 C8 118.7(7) . . ?
N2 C10 C9 123.5(6) . . ?
N2 C10 C26 117.7(6) . . ?
C9 C10 C26 118.3(6) . . ?
O1 C11 N3 122.5(7) . . ?
O1 C11 C1 118.5(7) . . ?
N3 C11 C1 118.8(6) . . ?
N3 C12 C13 113.2(7) . . ?
C15 C14 N3 121.0(7) . . ?
C15 C14 C19 118.0(7) . . ?
C19 C14 N3 120.8(7) . . ?
C14 C15 C16 120.5(7) . . ?
C17 C16 C15 121.8(7) . . ?
C16 C17 C18 117.3(7) . . ?
C16 C17 C20 121.0(8) . . ?
C18 C17 C20 121.7(8) . . ?
C19 C18 C17 121.8(8) . . ?
C18 C19 C14 120.6(7) . . ?
C17 C20 C21B 114.7(10) . . ?
C21A C20 C17 115.7(10) . . ?
C23A C22 C21A 107.3(16) . . ?
C21B C22 C23B 116.6(16) . . ?
O2 C26 N4 124.2(7) . . ?
O2 C26 C10 118.9(7) . . ?
N4 C26 C10 116.6(6) . . ?
N4 C27 C28B 107.3(11) . . ?
C28A C27 N4 110.3(10) . . ?
C30 C29 N4 122.3(7) . . ?
C30 C29 C34 117.1(9) . . ?
C34 C29 N4 120.6(9) . . ?
C29 C30 C31 121.8(8) . . ?
C32 C31 C30 120.6(10) . . ?
C31 C32 C35 121.4(9) . . ?
C33 C32 C31 115.8(9) . . ?
C33 C32 C35 122.7(8) . . ?
C32 C33 C34 124.5(10) . . ?
C29 C34 C33 119.9(11) . . ?
C36 C35 C32 113.0(8) . . ?
C37 C36 C35 115.5(14) . . ?
C38 C37 C36 129.9(19) . . ?
C37 C38 C39 131(2) . . ?
C38 C39 C40 112.1(19) . . ?
O3 C41 Mn1 173.9(7) . . ?
O4 C42 Mn1 173.9(6) . . ?
O5 C43 Mn1 174.3(8) . . ?
C20 C21A C22 112.1(12) . . ?
C24A C23A C22 114(2) . . ?
C23A C24A C25A 89(3) . . ?
C22 C21B C20 113.9(14) . . ?
C24B C23B C22 122(2) . . ?
C25B C24B C23B 119(2) . . ?
C2S O1S C3S 138(3) . . ?
O1S C2S C1S 169(3) . . ?
O1S C3S C4S 167(4) . . ?

_olex2_exptl_crystal_mounting_method 'Mitigen microloop in fomblin oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
