# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ts006
_database_code_depnum_ccdc_archive 'CCDC 2359452'
loop_
_audit_author_name
_audit_author_address
'Brian Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H46 Br Mn N4 O2'
_chemical_formula_sum            'C35 H46 Br Mn N4 O2'
_chemical_formula_weight         689.61
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.477(2)
_cell_length_b                   15.0603(11)
_cell_length_c                   20.2126(14)
_cell_angle_alpha                90
_cell_angle_beta                 122.3273(18)
_cell_angle_gamma                90
_cell_volume                     7839.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.338
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0553 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.9320. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            165068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.737
_diffrn_reflns_theta_min         1.581
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker-Nonius APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       
'Bruker-Nonius APEXII CCD area detector and D8 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7774
_reflns_number_total             10145
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         10145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.042
_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)+(0.0389P)²+14.4826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C15(H15), C14(H14), C18(H18), C19(H19), C5(H5), C3(H3)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C34(H34A,H34B,H34C), C22(H22A,H22B,H22C),
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.72819(2) 0.58319(2) 0.81952(2) 0.01307(7) Uani 1 1 d . . . . .
O2 O 0.66454(6) 0.51980(10) 0.77047(8) 0.0199(3) Uani 1 1 d . . . . .
N4 N 0.65942(6) 0.60973(11) 0.64465(9) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.71389(6) 0.71723(11) 0.69563(9) 0.0159(3) Uani 1 1 d . . . . .
C13 C 0.63282(7) 0.52716(13) 0.63385(11) 0.0166(4) Uani 1 1 d . . . . .
C17 C 0.70159(7) 0.63811(13) 0.71299(11) 0.0153(4) Uani 1 1 d . . . . .
C10 C 0.57392(8) 0.37960(16) 0.60737(12) 0.0234(5) Uani 1 1 d . . . . .
H10 H 0.552817 0.330496 0.597765 0.028 Uiso 1 1 calc R U . . .
C9 C 0.60145(8) 0.41380(15) 0.68304(12) 0.0205(4) Uani 1 1 d . . . . .
C30 C 0.64721(9) 0.33340(15) 0.81207(13) 0.0262(5) Uani 1 1 d . . . . .
H30A H 0.655983 0.284977 0.790353 0.039 Uiso 1 1 calc R U . . .
H30B H 0.643826 0.311912 0.853849 0.039 Uiso 1 1 calc R U . . .
H30C H 0.674088 0.377500 0.831984 0.039 Uiso 1 1 calc R U . . .
C11 C 0.57591(8) 0.41433(15) 0.54456(12) 0.0204(4) Uani 1 1 d . . . . .
C12 C 0.60525(7) 0.48999(14) 0.55891(11) 0.0177(4) Uani 1 1 d . . . . .
H12 H 0.606689 0.516363 0.518509 0.021 Uiso 1 1 calc R U . . .
C15 C 0.67973(8) 0.73949(14) 0.61802(11) 0.0188(4) Uani 1 1 d . . . . .
H15 H 0.680405 0.790616 0.592771 0.023 Uiso 1 1 calc R U . . .
C8 C 0.63457(8) 0.48803(14) 0.69813(11) 0.0173(4) Uani 1 1 d . . . . .
C29 C 0.57923(9) 0.44795(17) 0.78375(13) 0.0269(5) Uani 1 1 d . . . . .
H29A H 0.605388 0.493352 0.805934 0.040 Uiso 1 1 calc R U . . .
H29B H 0.575257 0.422936 0.823933 0.040 Uiso 1 1 calc R U . . .
H29C H 0.546850 0.473285 0.743599 0.040 Uiso 1 1 calc R U . . .
C14 C 0.64546(8) 0.67276(14) 0.58639(11) 0.0192(4) Uani 1 1 d . . . . .
H14 H 0.617461 0.669244 0.534877 0.023 Uiso 1 1 calc R U . . .
C31 C 0.55382(11) 0.3022(2) 0.71735(15) 0.0413(7) Uani 1 1 d . . . . .
H31A H 0.521143 0.326340 0.676954 0.062 Uiso 1 1 calc R U . . .
H31B H 0.550762 0.280664 0.759428 0.062 Uiso 1 1 calc R U . . .
H31C H 0.563422 0.254073 0.696406 0.062 Uiso 1 1 calc R U . . .
C28 C 0.59560(8) 0.37468(15) 0.74814(12) 0.0229(5) Uani 1 1 d . . . . .
Br1 Br 0.79341(2) 0.48115(2) 0.81528(2) 0.03022(7) Uani 1 1 d . . . . .
C4 C 0.85426(7) 0.64181(13) 1.14353(11) 0.0155(4) Uani 1 1 d . . . . .
O1 O 0.73830(5) 0.56122(9) 0.91836(7) 0.0151(3) Uani 1 1 d . . . . .
C18 C 0.78807(8) 0.84326(13) 0.87513(12) 0.0183(4) Uani 1 1 d . . . . .
H18 H 0.792472 0.900017 0.861432 0.022 Uiso 1 1 calc R U . . .
C2 C 0.79011(7) 0.53093(13) 1.05590(11) 0.0139(4) Uani 1 1 d . . . . .
N1 N 0.78706(6) 0.72629(10) 0.93978(9) 0.0134(3) Uani 1 1 d . . . . .
C25 C 0.78548(9) 0.39017(14) 1.12182(12) 0.0231(4) Uani 1 1 d . . . . .
H25A H 0.822425 0.383017 1.148224 0.035 Uiso 1 1 calc R U . . .
H25B H 0.769313 0.332871 1.111741 0.035 Uiso 1 1 calc R U . . .
H25C H 0.777380 0.424106 1.154144 0.035 Uiso 1 1 calc R U . . .
N2 N 0.76925(6) 0.76992(11) 0.82706(9) 0.0156(3) Uani 1 1 d . . . . .
C6 C 0.79958(7) 0.66966(12) 1.00474(11) 0.0128(4) Uani 1 1 d . . . . .
C20 C 0.89878(8) 0.66712(14) 1.22646(11) 0.0187(4) Uani 1 1 d . . . . .
C26 C 0.70581(8) 0.44771(14) 1.00365(12) 0.0199(4) Uani 1 1 d . . . . .
H26A H 0.698019 0.480827 1.036714 0.030 Uiso 1 1 calc R U . . .
H26B H 0.690604 0.389665 0.994507 0.030 Uiso 1 1 calc R U . . .
H26C H 0.691861 0.478076 0.954615 0.030 Uiso 1 1 calc R U . . .
C24 C 0.76520(8) 0.43897(13) 1.04401(11) 0.0162(4) Uani 1 1 d . . . . .
C19 C 0.79885(8) 0.81650(13) 0.94590(12) 0.0173(4) Uani 1 1 d . . . . .
H19 H 0.811712 0.851569 0.990413 0.021 Uiso 1 1 calc R U . . .
C5 C 0.83877(8) 0.69636(13) 1.07955(11) 0.0159(4) Uani 1 1 d . . . . .
H5 H 0.854646 0.751277 1.086542 0.019 Uiso 1 1 calc R U . . .
C16 C 0.76119(8) 0.76577(14) 0.74930(11) 0.0194(4) Uani 1 1 d . . . . .
H16A H 0.758820 0.825503 0.729700 0.023 Uiso 1 1 calc R U . . .
H16B H 0.790608 0.736624 0.752372 0.023 Uiso 1 1 calc R U . . .
C35 C 0.55811(9) 0.27143(16) 0.47003(13) 0.0275(5) Uani 1 1 d . . . . .
H35A H 0.594735 0.265553 0.491910 0.041 Uiso 1 1 calc R U . . .
H35B H 0.539372 0.244998 0.418896 0.041 Uiso 1 1 calc R U . . .
H35C H 0.549058 0.241975 0.503244 0.041 Uiso 1 1 calc R U . . .
C3 C 0.82837(7) 0.56076(13) 1.12984(11) 0.0153(4) Uani 1 1 d . . . . .
H3 H 0.837272 0.524771 1.172645 0.018 Uiso 1 1 calc R U . . .
C7 C 0.76810(7) 0.69758(12) 0.86577(11) 0.0139(4) Uani 1 1 d . . . . .
C1 C 0.77517(7) 0.58680(13) 0.99041(11) 0.0137(4) Uani 1 1 d . . . . .
C33 C 0.55331(9) 0.41458(17) 0.40429(12) 0.0260(5) Uani 1 1 d . . . . .
H33A H 0.543391 0.475929 0.398792 0.039 Uiso 1 1 calc R U . . .
H33B H 0.532958 0.385317 0.354596 0.039 Uiso 1 1 calc R U . . .
H33C H 0.589447 0.410410 0.422184 0.039 Uiso 1 1 calc R U . . .
C32 C 0.54398(8) 0.37010(16) 0.46371(12) 0.0229(5) Uani 1 1 d . . . . .
C21 C 0.92845(10) 0.7482(2) 1.22615(13) 0.0421(7) Uani 1 1 d . . . . .
H21A H 0.940141 0.738244 1.191100 0.063 Uiso 1 1 calc R U . . .
H21B H 0.957852 0.758398 1.278049 0.063 Uiso 1 1 calc R U . . .
H21C H 0.906063 0.799170 1.209114 0.063 Uiso 1 1 calc R U . . .
C23 C 0.87738(10) 0.6867(2) 1.27752(14) 0.0388(7) Uani 1 1 d . . . . .
H23A H 0.855122 0.737717 1.257522 0.058 Uiso 1 1 calc R U . . .
H23B H 0.905566 0.698228 1.330115 0.058 Uiso 1 1 calc R U . . .
H23C H 0.857910 0.636422 1.277272 0.058 Uiso 1 1 calc R U . . .
C34 C 0.48599(9) 0.3797(2) 0.43411(14) 0.0346(6) Uani 1 1 d . . . . .
H34A H 0.478985 0.350114 0.469559 0.052 Uiso 1 1 calc R U . . .
H34B H 0.465405 0.353580 0.383048 0.052 Uiso 1 1 calc R U . . .
H34C H 0.477431 0.441543 0.431282 0.052 Uiso 1 1 calc R U . . .
C22 C 0.93748(11) 0.5897(2) 1.26196(18) 0.0563(9) Uani 1 1 d . . . . .
H22A H 0.921014 0.539728 1.269363 0.084 Uiso 1 1 calc R U . . .
H22B H 0.967036 0.607522 1.311519 0.084 Uiso 1 1 calc R U . . .
H22C H 0.948574 0.573572 1.227190 0.084 Uiso 1 1 calc R U . . .
C27 C 0.77858(9) 0.38115(14) 0.99410(12) 0.0209(4) Uani 1 1 d . . . . .
H27A H 0.767286 0.410658 0.945429 0.031 Uiso 1 1 calc R U . . .
H27B H 0.761331 0.324852 0.983876 0.031 Uiso 1 1 calc R U . . .
H27C H 0.815437 0.371964 1.021942 0.031 Uiso 1 1 calc R U . . .


_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
Mn1 O2 1.8975(14) . ?
Mn1 C17 2.0276(19) . ?
Mn1 Br1 2.5498(4) . ?
Mn1 O1 1.8808(13) . ?
Mn1 C7 2.0260(19) . ?
O2 C8 1.332(2) . ?
N4 C13 1.436(3) . ?
N4 C17 1.358(2) . ?
N4 C14 1.390(3) . ?
N3 C17 1.350(3) . ?
N3 C15 1.382(2) . ?
N3 C16 1.455(3) . ?
C13 C12 1.397(3) . ?
C13 C8 1.401(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.391(3) . ?
C10 C11 1.404(3) . ?
C9 C8 1.426(3) . ?
C9 C28 1.537(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C28 1.535(3) . ?
C11 C12 1.380(3) . ?
C11 C32 1.536(3) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.340(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.539(3) . ?
C14 H14 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C28 1.534(3) . ?
C4 C20 1.537(3) . ?
C4 C5 1.385(3) . ?
C4 C3 1.398(3) . ?
O1 C1 1.335(2) . ?
C18 H18 0.9300 . ?
C18 N2 1.377(2) . ?
C18 C19 1.347(3) . ?
C2 C24 1.535(3) . ?
C2 C3 1.390(3) . ?
C2 C1 1.422(3) . ?
N1 C6 1.436(2) . ?
N1 C19 1.394(2) . ?
N1 C7 1.354(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.535(3) . ?
N2 C16 1.457(2) . ?
N2 C7 1.353(2) . ?
C6 C5 1.394(3) . ?
C6 C1 1.401(3) . ?
C20 C21 1.521(3) . ?
C20 C23 1.516(3) . ?
C20 C22 1.536(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C24 1.543(3) . ?
C24 C27 1.543(3) . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C32 1.533(3) . ?
C3 H3 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C32 1.529(3) . ?
C32 C34 1.540(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O2 Mn1 C17 86.21(7) . . ?
O2 Mn1 Br1 106.07(5) . . ?
O2 Mn1 C7 149.61(7) . . ?
C17 Mn1 Br1 94.95(6) . . ?
O1 Mn1 O2 90.43(6) . . ?
O1 Mn1 C17 160.95(7) . . ?
O1 Mn1 Br1 103.99(4) . . ?
O1 Mn1 C7 86.71(7) . . ?
C7 Mn1 C17 86.76(8) . . ?
C7 Mn1 Br1 103.98(6) . . ?
C8 O2 Mn1 131.59(12) . . ?
C17 N4 C13 125.28(17) . . ?
C17 N4 C14 109.94(17) . . ?
C14 N4 C13 124.78(17) . . ?
C17 N3 C15 111.32(17) . . ?
C17 N3 C16 123.47(16) . . ?
C15 N3 C16 124.68(17) . . ?
C12 C13 N4 118.36(18) . . ?
C12 C13 C8 122.63(19) . . ?
C8 C13 N4 118.99(17) . . ?
N4 C17 Mn1 125.12(14) . . ?
N3 C17 Mn1 128.82(14) . . ?
N3 C17 N4 104.88(16) . . ?
C9 C10 H10 117.8 . . ?
C9 C10 C11 124.3(2) . . ?
C11 C10 H10 117.8 . . ?
C10 C9 C8 117.85(19) . . ?
C10 C9 C28 121.43(19) . . ?
C8 C9 C28 120.71(17) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
C10 C11 C32 119.43(19) . . ?
C12 C11 C10 116.99(18) . . ?
C12 C11 C32 123.52(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.34(19) . . ?
C11 C12 H12 119.8 . . ?
N3 C15 H15 126.8 . . ?
C14 C15 N3 106.34(18) . . ?
C14 C15 H15 126.8 . . ?
O2 C8 C13 122.06(18) . . ?
O2 C8 C9 120.54(18) . . ?
C13 C8 C9 117.37(17) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
N4 C14 H14 126.3 . . ?
C15 C14 N4 107.50(17) . . ?
C15 C14 H14 126.3 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
C9 C28 C29 109.91(19) . . ?
C30 C28 C9 109.89(17) . . ?
C30 C28 C29 109.82(17) . . ?
C31 C28 C9 112.14(17) . . ?
C31 C28 C30 107.9(2) . . ?
C31 C28 C29 107.10(19) . . ?
C5 C4 C20 122.17(18) . . ?
C5 C4 C3 117.29(17) . . ?
C3 C4 C20 120.52(17) . . ?
C1 O1 Mn1 132.25(12) . . ?
N2 C18 H18 126.8 . . ?
C19 C18 H18 126.8 . . ?
C19 C18 N2 106.39(17) . . ?
C3 C2 C24 121.35(17) . . ?
C3 C2 C1 118.46(17) . . ?
C1 C2 C24 120.18(16) . . ?
C19 N1 C6 124.61(16) . . ?
C7 N1 C6 124.63(16) . . ?
C7 N1 C19 110.29(16) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C18 N2 C16 124.18(17) . . ?
C7 N2 C18 111.58(16) . . ?
C7 N2 C16 123.23(16) . . ?
C5 C6 N1 118.37(17) . . ?
C5 C6 C1 122.23(17) . . ?
C1 C6 N1 119.20(16) . . ?
C21 C20 C4 112.00(17) . . ?
C21 C20 C22 107.6(2) . . ?
C23 C20 C4 109.89(17) . . ?
C23 C20 C21 108.7(2) . . ?
C23 C20 C22 109.4(2) . . ?
C22 C20 C4 109.32(18) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C2 C24 C26 110.36(16) . . ?
C2 C24 C27 109.27(16) . . ?
C25 C24 C2 112.16(16) . . ?
C25 C24 C26 107.36(17) . . ?
C25 C24 C27 107.29(17) . . ?
C26 C24 C27 110.35(16) . . ?
C18 C19 N1 107.01(17) . . ?
C18 C19 H19 126.5 . . ?
N1 C19 H19 126.5 . . ?
C4 C5 C6 120.55(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N3 C16 N2 110.74(16) . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
C4 C3 H3 118.1 . . ?
C2 C3 C4 123.72(18) . . ?
C2 C3 H3 118.1 . . ?
N1 C7 Mn1 125.27(14) . . ?
N2 C7 Mn1 127.79(14) . . ?
N2 C7 N1 104.71(16) . . ?
O1 C1 C2 120.55(17) . . ?
O1 C1 C6 121.78(17) . . ?
C6 C1 C2 117.65(17) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C11 C32 C34 108.35(17) . . ?
C35 C32 C11 109.97(18) . . ?
C35 C32 C34 109.66(19) . . ?
C33 C32 C11 111.56(18) . . ?
C33 C32 C35 109.16(18) . . ?
C33 C32 C34 108.09(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O2 C8 C13 -28.3(3) . . . . ?
Mn1 O2 C8 C9 153.82(16) . . . . ?
Mn1 O1 C1 C2 -147.90(14) . . . . ?
Mn1 O1 C1 C6 33.7(3) . . . . ?
O2 Mn1 O1 C1 -176.88(17) . . . . ?
N4 C13 C12 C11 -175.08(18) . . . . ?
N4 C13 C8 O2 -7.3(3) . . . . ?
N4 C13 C8 C9 170.60(18) . . . . ?
N3 C15 C14 N4 -0.8(2) . . . . ?
C13 N4 C17 Mn1 -12.7(3) . . . . ?
C13 N4 C17 N3 178.88(17) . . . . ?
C13 N4 C14 C15 -178.85(17) . . . . ?
C17 Mn1 O2 C8 33.03(19) . . . . ?
C17 Mn1 O1 C1 -97.3(3) . . . . ?
C17 N4 C13 C12 -154.39(19) . . . . ?
C17 N4 C13 C8 26.9(3) . . . . ?
C17 N4 C14 C15 1.5(2) . . . . ?
C17 N3 C15 C14 0.0(2) . . . . ?
C17 N3 C16 N2 -47.4(3) . . . . ?
C10 C9 C8 O2 -175.4(2) . . . . ?
C10 C9 C8 C13 6.7(3) . . . . ?
C10 C9 C28 C30 115.2(2) . . . . ?
C10 C9 C28 C29 -123.8(2) . . . . ?
C10 C9 C28 C31 -4.8(3) . . . . ?
C10 C11 C12 C13 2.2(3) . . . . ?
C10 C11 C32 C35 -56.0(3) . . . . ?
C10 C11 C32 C33 -177.2(2) . . . . ?
C10 C11 C32 C34 63.9(3) . . . . ?
C9 C10 C11 C12 -3.3(3) . . . . ?
C9 C10 C11 C32 179.5(2) . . . . ?
C11 C10 C9 C8 -1.2(3) . . . . ?
C11 C10 C9 C28 177.4(2) . . . . ?
C12 C13 C8 O2 174.06(19) . . . . ?
C12 C13 C8 C9 -8.0(3) . . . . ?
C12 C11 C32 C35 127.1(2) . . . . ?
C12 C11 C32 C33 5.8(3) . . . . ?
C12 C11 C32 C34 -113.1(2) . . . . ?
C15 N3 C17 Mn1 -166.97(15) . . . . ?
C15 N3 C17 N4 0.9(2) . . . . ?
C15 N3 C16 N2 141.62(19) . . . . ?
C8 C13 C12 C11 3.6(3) . . . . ?
C8 C9 C28 C30 -66.2(3) . . . . ?
C8 C9 C28 C29 54.7(3) . . . . ?
C8 C9 C28 C31 173.7(2) . . . . ?
C14 N4 C13 C12 26.0(3) . . . . ?
C14 N4 C13 C8 -152.74(19) . . . . ?
C14 N4 C17 Mn1 167.03(14) . . . . ?
C14 N4 C17 N3 -1.4(2) . . . . ?
C28 C9 C8 O2 6.0(3) . . . . ?
C28 C9 C8 C13 -171.93(19) . . . . ?
Br1 Mn1 O2 C8 -61.04(19) . . . . ?
Br1 Mn1 O1 C1 76.44(16) . . . . ?
O1 Mn1 O2 C8 -165.74(18) . . . . ?
C18 N2 C16 N3 -141.19(19) . . . . ?
C18 N2 C7 Mn1 163.03(15) . . . . ?
C18 N2 C7 N1 -0.5(2) . . . . ?
N1 C6 C5 C4 -176.38(17) . . . . ?
N1 C6 C1 O1 -4.1(3) . . . . ?
N1 C6 C1 C2 177.43(16) . . . . ?
N2 C18 C19 N1 1.0(2) . . . . ?
C6 N1 C19 C18 171.10(17) . . . . ?
C6 N1 C7 Mn1 24.6(3) . . . . ?
C6 N1 C7 N2 -171.30(16) . . . . ?
C20 C4 C5 C6 177.50(18) . . . . ?
C20 C4 C3 C2 -175.74(18) . . . . ?
C24 C2 C3 C4 176.51(18) . . . . ?
C24 C2 C1 O1 2.1(3) . . . . ?
C24 C2 C1 C6 -179.40(17) . . . . ?
C19 C18 N2 C16 -169.08(18) . . . . ?
C19 C18 N2 C7 -0.3(2) . . . . ?
C19 N1 C6 C5 -20.5(3) . . . . ?
C19 N1 C6 C1 164.51(18) . . . . ?
C19 N1 C7 Mn1 -162.97(14) . . . . ?
C19 N1 C7 N2 1.1(2) . . . . ?
C5 C4 C20 C21 -10.0(3) . . . . ?
C5 C4 C20 C23 110.9(2) . . . . ?
C5 C4 C20 C22 -129.1(2) . . . . ?
C5 C4 C3 C2 3.0(3) . . . . ?
C5 C6 C1 O1 -178.82(17) . . . . ?
C5 C6 C1 C2 2.7(3) . . . . ?
C16 N3 C17 Mn1 21.0(3) . . . . ?
C16 N3 C17 N4 -171.11(17) . . . . ?
C16 N3 C15 C14 171.87(18) . . . . ?
C16 N2 C7 Mn1 -28.0(3) . . . . ?
C16 N2 C7 N1 168.39(17) . . . . ?
C3 C4 C20 C21 168.7(2) . . . . ?
C3 C4 C20 C23 -70.4(3) . . . . ?
C3 C4 C20 C22 49.6(3) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C3 C2 C24 C25 3.1(3) . . . . ?
C3 C2 C24 C26 122.71(19) . . . . ?
C3 C2 C24 C27 -115.8(2) . . . . ?
C3 C2 C1 O1 -179.48(17) . . . . ?
C3 C2 C1 C6 -1.0(3) . . . . ?
C7 Mn1 O2 C8 110.0(2) . . . . ?
C7 Mn1 O1 C1 -27.15(17) . . . . ?
C7 N1 C6 C5 150.83(18) . . . . ?
C7 N1 C6 C1 -24.1(3) . . . . ?
C7 N1 C19 C18 -1.3(2) . . . . ?
C7 N2 C16 N3 51.3(3) . . . . ?
C1 C2 C24 C25 -178.56(17) . . . . ?
C1 C2 C24 C26 -58.9(2) . . . . ?
C1 C2 C24 C27 62.6(2) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C6 C5 C4 -1.6(3) . . . . ?
C32 C11 C12 C13 179.20(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.389 926.0 212.2 ?
2 0.500 0.000 -0.805 926.0 212.2 ?

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

data_ts011_0m
_database_code_depnum_ccdc_archive 'CCDC 2359453'
loop_
_audit_author_name
_audit_author_address
'Brian Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H46 Br0.027 Mn N6.966 O2'
_chemical_formula_sum            'C35 H46 Br0.03 Mn N6.97 O2'
_chemical_formula_weight         653.47
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6595(7)
_cell_length_b                   9.0777(5)
_cell_length_c                   25.7615(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.347(3)
_cell_angle_gamma                90
_cell_volume                     3662.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1387
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29267
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        22.533
_diffrn_reflns_theta_max         22.533
_diffrn_reflns_theta_min         1.526
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.99
_diffrn_source_power             0.0495
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3777
_reflns_number_total             4778
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00059(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.019
_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)+(0.0309P)²+1.8911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Br2-Mn1
 2.55 with sigma of 0.01
3. Rigid bond restraints
 H3, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, N2, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Rigid body (RIGU) restrains
 H3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, N2, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N1)=Sof(N2)=Sof(N3)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C13(H13), C14(H14), C19(H19)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C21(H21A,H21B,H21C), C33(H33A,H33B,H33C), C27(H27A,H27B,H27C), C23(H23A,
 H23B,H23C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.64301(2) 0.83162(4) 0.08969(2) 0.01561(13) Uani 1 1 d D . . . .
O2 O 0.52864(9) 0.77685(18) 0.10152(6) 0.0199(4) Uani 1 1 d . . . . .
N4 N 0.82473(11) 0.9061(2) 0.12274(7) 0.0167(5) Uani 1 1 d . . . . .
N6 N 0.63755(11) 1.1330(2) 0.03782(7) 0.0140(5) Uani 1 1 d . . . . .
N5 N 0.77719(11) 1.0660(2) 0.06802(7) 0.0175(5) Uani 1 1 d . . . . .
O1 O 0.68791(9) 0.71020(18) 0.14277(6) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.45319(14) 0.8451(3) 0.10233(9) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.38090(14) 0.7704(3) 0.12325(9) 0.0170(6) Uani 1 1 d . . . . .
N7 N 0.51163(11) 1.0662(2) 0.06043(7) 0.0141(5) Uani 1 1 d . . . . .
N1 N 0.6676(2) 0.6993(5) 0.02414(13) 0.0276(9) Uani 0.989(7) 1 d . U P A 1
C8 C 0.44105(13) 0.9878(3) 0.08313(9) 0.0145(6) Uani 1 1 d . . . . .
C6 C 0.83673(14) 0.7702(3) 0.15091(9) 0.0167(6) Uani 1 1 d . . . . .
C1 C 0.76748(14) 0.6741(3) 0.15718(9) 0.0178(6) Uani 1 1 d . . . . .
C11 C 0.30407(14) 0.8461(3) 0.12504(9) 0.0197(6) Uani 1 1 d . . . . .
H11 H 0.257148 0.797538 0.138891 0.024 Uiso 1 1 calc R U . . .
C4 C 0.93262(15) 0.6087(3) 0.19741(9) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.58314(14) 1.2431(3) 0.02154(9) 0.0176(6) Uani 1 1 d . . . . .
H15 H 0.598064 1.329256 0.004279 0.021 Uiso 1 1 calc R U . . .
C5 C 0.91748(15) 0.7376(3) 0.17078(10) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.36255(14) 1.0597(3) 0.08631(9) 0.0179(6) Uani 1 1 d . . . . .
H13 H 0.357464 1.155687 0.074016 0.022 Uiso 1 1 calc R U . . .
C14 C 0.50435(14) 1.2016(3) 0.03552(9) 0.0165(6) Uani 1 1 d . . . . .
H14 H 0.454096 1.253687 0.029630 0.020 Uiso 1 1 calc R U . . .
C7 C 0.75672(14) 0.9381(3) 0.09152(9) 0.0163(6) Uani 1 1 d . . . . .
C2 C 0.78353(14) 0.5350(3) 0.18103(9) 0.0188(6) Uani 1 1 d . . . . .
C19 C 0.88537(15) 1.0173(3) 0.11867(10) 0.0233(6) Uani 1 1 d . . . . .
H19 H 0.936931 1.022161 0.136699 0.028 Uiso 1 1 calc R U . . .
C29 C 0.41865(16) 0.5061(3) 0.10280(10) 0.0304(7) Uani 1 1 d . . . . .
H29A H 0.376462 0.500960 0.075662 0.046 Uiso 1 1 calc R U . . .
H29B H 0.426501 0.410035 0.117697 0.046 Uiso 1 1 calc R U . . .
H29C H 0.471739 0.539938 0.088680 0.046 Uiso 1 1 calc R U . . .
C20 C 1.01909(15) 0.5717(3) 0.22317(10) 0.0273(7) Uani 1 1 d . . . . .
C17 C 0.59472(14) 1.0219(3) 0.06119(9) 0.0155(6) Uani 1 1 d . . . . .
C3 C 0.86481(16) 0.5089(3) 0.20042(10) 0.0218(6) Uani 1 1 d . . . . .
C16 C 0.72823(13) 1.1293(3) 0.02523(9) 0.0188(6) Uani 1 1 d . . . . .
H16A H 0.736748 1.070892 -0.005845 0.023 Uiso 1 1 calc R U . . .
H16B H 0.748218 1.228488 0.018369 0.023 Uiso 1 1 calc R U . . .
C31 C 0.30322(15) 0.5550(3) 0.16559(11) 0.0333(7) Uani 1 1 d . . . . .
H31A H 0.283369 0.618097 0.192866 0.050 Uiso 1 1 calc R U . . .
H31B H 0.311081 0.457049 0.178865 0.050 Uiso 1 1 calc R U . . .
H31C H 0.261862 0.553180 0.137933 0.050 Uiso 1 1 calc R U . . .
C18 C 0.85653(15) 1.1163(3) 0.08424(11) 0.0231(7) Uani 1 1 d . . . . .
C32 C 0.20522(15) 1.0676(3) 0.11448(10) 0.0254(7) Uani 1 1 d . . . . .
C28 C 0.38868(15) 0.6135(3) 0.14492(10) 0.0220(6) Uani 1 1 d . . . . .
C25 C 0.74503(17) 0.2732(3) 0.20743(11) 0.0318(7) Uani 1 1 d . . . . .
H25A H 0.786701 0.236567 0.183488 0.048 Uiso 1 1 calc R U . . .
H25B H 0.698588 0.204498 0.209748 0.048 Uiso 1 1 calc R U . . .
H25C H 0.770930 0.285125 0.241036 0.048 Uiso 1 1 calc R U . . .
C12 C 0.29227(14) 0.9908(3) 0.10740(9) 0.0179(6) Uani 1 1 d . . . . .
C26 C 0.64979(15) 0.4811(3) 0.22935(10) 0.0251(6) Uani 1 1 d . . . . .
H26A H 0.679334 0.490169 0.261957 0.038 Uiso 1 1 calc R U . . .
H26B H 0.602789 0.414115 0.233037 0.038 Uiso 1 1 calc R U . . .
H26C H 0.628720 0.575902 0.218829 0.038 Uiso 1 1 calc R U . . .
C21 C 1.08320(15) 0.6976(3) 0.21718(11) 0.0378(8) Uani 1 1 d . . . . .
H21A H 1.094294 0.713537 0.181005 0.057 Uiso 1 1 calc R U . . .
H21B H 1.135483 0.672445 0.234698 0.057 Uiso 1 1 calc R U . . .
H21C H 1.060050 0.785792 0.232080 0.057 Uiso 1 1 calc R U . . .
C33 C 0.13378(15) 0.9747(3) 0.09033(11) 0.0344(7) Uani 1 1 d . . . . .
H33A H 0.143112 0.965329 0.053682 0.052 Uiso 1 1 calc R U . . .
H33B H 0.079787 1.021732 0.096186 0.052 Uiso 1 1 calc R U . . .
H33C H 0.133621 0.878695 0.105972 0.052 Uiso 1 1 calc R U . . .
C27 C 0.66379(17) 0.3928(3) 0.13663(10) 0.0326(7) Uani 1 1 d . . . . .
H27A H 0.633979 0.480238 0.125974 0.049 Uiso 1 1 calc R U . . .
H27B H 0.623621 0.314114 0.141325 0.049 Uiso 1 1 calc R U . . .
H27C H 0.704262 0.365677 0.110474 0.049 Uiso 1 1 calc R U . . .
C24 C 0.71123(15) 0.4224(3) 0.18827(9) 0.0224(6) Uani 1 1 d . . . . .
C35 C 0.2036(2) 1.2193(3) 0.08880(15) 0.0374(8) Uani 1 1 d . . . . .
C23 C 1.00593(17) 0.5463(4) 0.28142(10) 0.0389(8) Uani 1 1 d . . . . .
H23A H 0.984155 0.634586 0.296987 0.058 Uiso 1 1 calc R U . . .
H23B H 1.059486 0.520844 0.297393 0.058 Uiso 1 1 calc R U . . .
H23C H 0.965919 0.467447 0.286358 0.058 Uiso 1 1 calc R U . . .
C34 C 0.18902(17) 1.0853(3) 0.17266(11) 0.0408(8) Uani 1 1 d . . . . .
H34A H 0.191749 0.990584 0.189187 0.061 Uiso 1 1 calc R U . . .
H34B H 0.133499 1.127429 0.177828 0.061 Uiso 1 1 calc R U . . .
H34C H 0.231657 1.148875 0.187467 0.061 Uiso 1 1 calc R U . . .
C30 C 0.45164(16) 0.6137(3) 0.19076(10) 0.0308(7) Uani 1 1 d . . . . .
H30A H 0.506489 0.647094 0.179179 0.046 Uiso 1 1 calc R U . . .
H30B H 0.456775 0.515705 0.204422 0.046 Uiso 1 1 calc R U . . .
H30C H 0.431061 0.678458 0.217357 0.046 Uiso 1 1 calc R U . . .
C22 C 1.0563(2) 0.4327(4) 0.19839(15) 0.0437(9) Uani 1 1 d . . . . .
N2 N 0.7118(3) 0.5930(6) 0.01831(9) 0.0258(8) Uani 0.989(7) 1 d . U P A 1
N3 N 0.75372(17) 0.4900(3) 0.01036(11) 0.0502(12) Uani 0.989(7) 1 d . U P A 1
H35A H 0.2111(16) 1.211(3) 0.0499(12) 0.043(9) Uiso 1 1 d . . . . .
H35B H 0.1461(18) 1.261(3) 0.0926(10) 0.045(8) Uiso 1 1 d . . . . .
H35C H 0.2427(19) 1.289(4) 0.1046(11) 0.056(10) Uiso 1 1 d . . . . .
H3 H 0.8718(12) 0.421(2) 0.2187(8) 0.006(6) Uiso 1 1 d . . . . .
H22A H 1.0170(19) 0.337(4) 0.2022(12) 0.060(10) Uiso 1 1 d . . . . .
H22B H 1.1093(18) 0.405(3) 0.2143(10) 0.042(8) Uiso 1 1 d . . . . .
H22C H 1.0645(17) 0.444(3) 0.1623(12) 0.044(9) Uiso 1 1 d . . . . .
H18 H 0.8796(15) 1.206(3) 0.0716(9) 0.027(7) Uiso 1 1 d . . . . .
H5 H 0.9613(13) 0.803(2) 0.1668(8) 0.011(6) Uiso 1 1 d . . . . .
Br2 Br 0.6838(13) 0.653(2) 0.0190(7) 0.011(5) Uiso 0.027(3) 1 d D . . 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
Mn1 O2 1.8853(15) . ?
Mn1 O1 1.8888(16) . ?
Mn1 N1 2.110(4) . ?
Mn1 C7 2.026(2) . ?
Mn1 C17 2.022(2) . ?
Mn1 Br2 2.526(10) . ?
O2 C9 1.334(3) . ?
N4 C6 1.443(3) . ?
N4 C7 1.362(3) . ?
N4 C19 1.391(3) . ?
N6 C15 1.378(3) . ?
N6 C17 1.354(3) . ?
N6 C16 1.459(3) . ?
N5 C7 1.349(3) . ?
N5 C16 1.457(3) . ?
N5 C18 1.386(3) . ?
O1 C1 1.339(3) . ?
C9 C10 1.428(3) . ?
C9 C8 1.399(3) . ?
C10 C11 1.386(3) . ?
C10 C28 1.534(3) . ?
N7 C8 1.441(3) . ?
N7 C14 1.390(3) . ?
N7 C17 1.362(3) . ?
N1 N2 1.197(11) . ?
C8 C13 1.395(3) . ?
C6 C1 1.402(3) . ?
C6 C5 1.393(3) . ?
C1 C2 1.426(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.401(3) . ?
C4 C5 1.376(3) . ?
C4 C20 1.542(3) . ?
C4 C3 1.399(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.341(3) . ?
C5 H5 0.92(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(3) . ?
C14 H14 0.9300 . ?
C2 C3 1.385(3) . ?
C2 C24 1.538(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.339(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.535(3) . ?
C20 C21 1.530(4) . ?
C20 C23 1.534(4) . ?
C20 C22 1.530(4) . ?
C3 H3 0.93(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C28 1.538(3) . ?
C18 H18 0.95(3) . ?
C32 C12 1.543(3) . ?
C32 C33 1.530(4) . ?
C32 C35 1.528(4) . ?
C32 C34 1.530(4) . ?
C28 C30 1.534(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.535(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C24 1.530(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C24 1.543(3) . ?
C35 H35A 1.01(3) . ?
C35 H35B 0.98(3) . ?
C35 H35C 0.97(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C22 H22A 1.07(3) . ?
C22 H22B 0.96(3) . ?
C22 H22C 0.95(3) . ?
N2 N3 1.161(6) . ?

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
O2 Mn1 O1 94.53(7) . . ?
O2 Mn1 N1 99.07(10) . . ?
O2 Mn1 C7 163.25(8) . . ?
O2 Mn1 C17 86.01(8) . . ?
O2 Mn1 Br2 101.0(5) . . ?
O1 Mn1 N1 100.26(13) . . ?
O1 Mn1 C7 86.46(8) . . ?
O1 Mn1 C17 153.93(8) . . ?
O1 Mn1 Br2 93.0(6) . . ?
C7 Mn1 N1 97.19(11) . . ?
C7 Mn1 Br2 95.6(5) . . ?
C17 Mn1 N1 105.39(13) . . ?
C17 Mn1 C7 85.85(9) . . ?
C17 Mn1 Br2 112.6(6) . . ?
C9 O2 Mn1 136.23(15) . . ?
C7 N4 C6 125.31(19) . . ?
C7 N4 C19 109.4(2) . . ?
C19 N4 C6 124.88(18) . . ?
C15 N6 C16 123.37(19) . . ?
C17 N6 C15 111.64(18) . . ?
C17 N6 C16 124.55(19) . . ?
C7 N5 C16 123.59(19) . . ?
C7 N5 C18 111.3(2) . . ?
C18 N5 C16 124.4(2) . . ?
C1 O1 Mn1 133.26(15) . . ?
O2 C9 C10 119.3(2) . . ?
O2 C9 C8 122.9(2) . . ?
C8 C9 C10 117.8(2) . . ?
C9 C10 C28 121.1(2) . . ?
C11 C10 C9 117.9(2) . . ?
C11 C10 C28 121.0(2) . . ?
C14 N7 C8 124.24(18) . . ?
C17 N7 C8 125.7(2) . . ?
C17 N7 C14 110.08(19) . . ?
N2 N1 Mn1 131.9(2) . . ?
C9 C8 N7 119.9(2) . . ?
C13 C8 C9 122.0(2) . . ?
C13 C8 N7 118.1(2) . . ?
C1 C6 N4 119.4(2) . . ?
C5 C6 N4 118.8(2) . . ?
C5 C6 C1 121.8(2) . . ?
O1 C1 C6 122.4(2) . . ?
O1 C1 C2 119.8(2) . . ?
C6 C1 C2 117.8(2) . . ?
C10 C11 H11 117.8 . . ?
C10 C11 C12 124.5(2) . . ?
C12 C11 H11 117.8 . . ?
C5 C4 C20 123.3(2) . . ?
C5 C4 C3 116.8(2) . . ?
C3 C4 C20 120.0(2) . . ?
N6 C15 H15 126.8 . . ?
C14 C15 N6 106.4(2) . . ?
C14 C15 H15 126.8 . . ?
C6 C5 H5 120.0(13) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 118.8(13) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
N7 C14 H14 126.3 . . ?
C15 C14 N7 107.4(2) . . ?
C15 C14 H14 126.3 . . ?
N4 C7 Mn1 126.58(17) . . ?
N5 C7 Mn1 127.69(16) . . ?
N5 C7 N4 105.14(19) . . ?
C1 C2 C24 120.9(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C24 121.2(2) . . ?
N4 C19 H19 126.0 . . ?
C18 C19 N4 108.0(2) . . ?
C18 C19 H19 126.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C21 C20 C4 111.6(2) . . ?
C21 C20 C23 107.6(2) . . ?
C21 C20 C22 108.8(2) . . ?
C23 C20 C4 109.3(2) . . ?
C22 C20 C4 109.6(2) . . ?
C22 C20 C23 109.8(2) . . ?
N6 C17 Mn1 127.76(16) . . ?
N6 C17 N7 104.43(19) . . ?
N7 C17 Mn1 127.80(17) . . ?
C4 C3 H3 119.7(12) . . ?
C2 C3 C4 124.4(2) . . ?
C2 C3 H3 115.7(12) . . ?
N6 C16 H16A 109.6 . . ?
N6 C16 H16B 109.6 . . ?
N5 C16 N6 110.44(18) . . ?
N5 C16 H16A 109.6 . . ?
N5 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
N5 C18 H18 121.4(14) . . ?
C19 C18 N5 106.1(2) . . ?
C19 C18 H18 132.5(14) . . ?
C33 C32 C12 110.3(2) . . ?
C35 C32 C12 111.6(2) . . ?
C35 C32 C33 108.1(2) . . ?
C35 C32 C34 109.1(3) . . ?
C34 C32 C12 108.4(2) . . ?
C34 C32 C33 109.3(2) . . ?
C10 C28 C29 110.9(2) . . ?
C10 C28 C31 112.3(2) . . ?
C29 C28 C31 107.2(2) . . ?
C30 C28 C10 109.2(2) . . ?
C30 C28 C29 110.3(2) . . ?
C30 C28 C31 106.9(2) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C11 C12 C32 120.0(2) . . ?
C13 C12 C11 116.7(2) . . ?
C13 C12 C32 123.3(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
C2 C24 C27 111.2(2) . . ?
C25 C24 C2 111.9(2) . . ?
C25 C24 C27 106.7(2) . . ?
C26 C24 C2 108.6(2) . . ?
C26 C24 C25 107.6(2) . . ?
C26 C24 C27 110.8(2) . . ?
C32 C35 H35A 111.2(16) . . ?
C32 C35 H35B 108.3(16) . . ?
C32 C35 H35C 113.6(18) . . ?
H35A C35 H35B 104(2) . . ?
H35A C35 H35C 113(2) . . ?
H35B C35 H35C 107(2) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C20 C22 H22A 114.2(16) . . ?
C20 C22 H22B 111.6(17) . . ?
C20 C22 H22C 112.1(18) . . ?
H22A C22 H22B 104(2) . . ?
H22A C22 H22C 105(2) . . ?
H22B C22 H22C 109(2) . . ?
N3 N2 N1 177.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O2 C9 C10 -167.46(16) . . . . ?
Mn1 O2 C9 C8 13.0(3) . . . . ?
Mn1 O1 C1 C6 30.8(3) . . . . ?
Mn1 O1 C1 C2 -150.83(18) . . . . ?
O2 Mn1 O1 C1 172.7(2) . . . . ?
O2 C9 C10 C11 178.0(2) . . . . ?
O2 C9 C10 C28 0.2(3) . . . . ?
O2 C9 C8 N7 1.2(3) . . . . ?
O2 C9 C8 C13 -177.2(2) . . . . ?
N4 C6 C1 O1 -7.2(3) . . . . ?
N4 C6 C1 C2 174.4(2) . . . . ?
N4 C6 C5 C4 -179.2(2) . . . . ?
N4 C19 C18 N5 1.0(3) . . . . ?
N6 C15 C14 N7 0.2(3) . . . . ?
O1 Mn1 O2 C9 140.0(2) . . . . ?
O1 C1 C2 C3 -173.1(2) . . . . ?
O1 C1 C2 C24 2.8(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C28 C29 -60.3(3) . . . . ?
C9 C10 C28 C31 179.8(2) . . . . ?
C9 C10 C28 C30 61.4(3) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
C10 C9 C8 N7 -178.44(19) . . . . ?
C10 C9 C8 C13 3.2(3) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C10 C11 C12 C32 -176.1(2) . . . . ?
N7 C8 C13 C12 179.7(2) . . . . ?
N1 Mn1 O2 C9 -118.8(2) . . . . ?
N1 Mn1 O1 C1 72.6(2) . . . . ?
C8 C9 C10 C11 -2.4(3) . . . . ?
C8 C9 C10 C28 179.8(2) . . . . ?
C8 N7 C14 C15 177.4(2) . . . . ?
C8 N7 C17 Mn1 4.0(3) . . . . ?
C8 N7 C17 N6 -176.92(19) . . . . ?
C8 C13 C12 C11 -0.2(3) . . . . ?
C8 C13 C12 C32 176.7(2) . . . . ?
C6 N4 C7 Mn1 16.3(3) . . . . ?
C6 N4 C7 N5 -172.0(2) . . . . ?
C6 N4 C19 C18 171.8(2) . . . . ?
C6 C1 C2 C3 5.4(3) . . . . ?
C6 C1 C2 C24 -178.8(2) . . . . ?
C1 C6 C5 C4 0.2(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C24 C25 171.8(2) . . . . ?
C1 C2 C24 C26 -69.6(3) . . . . ?
C1 C2 C24 C27 52.6(3) . . . . ?
C11 C10 C28 C29 121.9(2) . . . . ?
C11 C10 C28 C31 2.0(3) . . . . ?
C11 C10 C28 C30 -116.3(2) . . . . ?
C15 N6 C17 Mn1 177.67(16) . . . . ?
C15 N6 C17 N7 -1.4(2) . . . . ?
C15 N6 C16 N5 145.6(2) . . . . ?
C5 C6 C1 O1 173.4(2) . . . . ?
C5 C6 C1 C2 -5.1(3) . . . . ?
C5 C4 C20 C21 2.3(3) . . . . ?
C5 C4 C20 C23 121.3(3) . . . . ?
C5 C4 C20 C22 -118.3(3) . . . . ?
C5 C4 C3 C2 -3.6(4) . . . . ?
C14 N7 C8 C9 173.0(2) . . . . ?
C14 N7 C8 C13 -8.5(3) . . . . ?
C14 N7 C17 Mn1 -177.56(16) . . . . ?
C14 N7 C17 N6 1.5(2) . . . . ?
C7 Mn1 O2 C9 47.3(4) . . . . ?
C7 Mn1 O1 C1 -24.0(2) . . . . ?
C7 N4 C6 C1 -15.1(3) . . . . ?
C7 N4 C6 C5 164.4(2) . . . . ?
C7 N4 C19 C18 -1.5(3) . . . . ?
C7 N5 C16 N6 49.4(3) . . . . ?
C7 N5 C18 C19 -0.3(3) . . . . ?
C19 N4 C6 C1 172.7(2) . . . . ?
C19 N4 C6 C5 -7.9(3) . . . . ?
C19 N4 C7 Mn1 -170.45(17) . . . . ?
C19 N4 C7 N5 1.3(2) . . . . ?
C20 C4 C5 C6 -176.0(2) . . . . ?
C20 C4 C3 C2 176.4(2) . . . . ?
C17 Mn1 O2 C9 -13.8(2) . . . . ?
C17 Mn1 O1 C1 -97.1(3) . . . . ?
C17 N6 C15 C14 0.8(3) . . . . ?
C17 N6 C16 N5 -42.6(3) . . . . ?
C17 N7 C8 C9 -8.7(3) . . . . ?
C17 N7 C8 C13 169.7(2) . . . . ?
C17 N7 C14 C15 -1.1(3) . . . . ?
C3 C4 C5 C6 4.1(4) . . . . ?
C3 C4 C20 C21 -177.8(2) . . . . ?
C3 C4 C20 C23 -58.8(3) . . . . ?
C3 C4 C20 C22 61.6(3) . . . . ?
C3 C2 C24 C25 -12.5(3) . . . . ?
C3 C2 C24 C26 106.1(3) . . . . ?
C3 C2 C24 C27 -131.7(2) . . . . ?
C16 N6 C15 C14 173.5(2) . . . . ?
C16 N6 C17 Mn1 5.1(3) . . . . ?
C16 N6 C17 N7 -174.03(19) . . . . ?
C16 N5 C7 Mn1 -18.2(3) . . . . ?
C16 N5 C7 N4 170.2(2) . . . . ?
C16 N5 C18 C19 -171.0(2) . . . . ?
C18 N5 C7 Mn1 170.96(18) . . . . ?
C18 N5 C7 N4 -0.6(3) . . . . ?
C18 N5 C16 N6 -140.9(2) . . . . ?
C28 C10 C11 C12 178.2(2) . . . . ?
C33 C32 C12 C11 -55.2(3) . . . . ?
C33 C32 C12 C13 127.9(3) . . . . ?
C24 C2 C3 C4 -177.0(2) . . . . ?
C35 C32 C12 C11 -175.4(2) . . . . ?
C35 C32 C12 C13 7.7(4) . . . . ?
C34 C32 C12 C11 64.5(3) . . . . ?
C34 C32 C12 C13 -112.4(3) . . . . ?
Br2 Mn1 O2 C9 -126.1(6) . . . . ?
Br2 Mn1 O1 C1 71.4(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.040 0.000 212 41 ' '
2 0.500 -0.003 0.500 212 41 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 2359456'
loop_
_audit_author_name
_audit_author_address
'Brian Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cl, C35 H48 N5 O2, H2 O, 0.748(C1 H2 Cl2), 1.25(C2 H3 N)'
_chemical_formula_sum            'C38.25 H55.24 Cl2.50 N6.25 O3'
_chemical_formula_weight         739.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1811(16)
_cell_length_b                   13.290(3)
_cell_length_c                   20.518(4)
_cell_angle_alpha                96.27(3)
_cell_angle_beta                 96.47(3)
_cell_angle_gamma                106.01(3)
_cell_volume                     2107.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33145
_cell_measurement_temperature    210
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.392
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.513887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1274 before and 0.0773 after correction.
The Ratio of minimum to maximum transmission is 0.5139.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33145
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      210.00
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5498
_reflns_number_total             7349
_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       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT-2016 (Sheldrick, 2008)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.113
_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)+(0.0814P)²+1.4610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C38B-Cl2B
 1.7 with sigma of 0.02
 C38B-Cl3B
 1.7 with sigma of 0.02
 Cl3A-C38A
 1.7 with sigma of 0.02
 C38A-Cl2A
 1.7 with sigma of 0.02
 C37A-C36A
 1.5 with sigma of 0.02
 C36B-C37B
 1.5 with sigma of 0.02
 N6A-C36A
 1.1 with sigma of 0.02
 N6B-C36B
 1.1 with sigma of 0.02
 N6A-C37A
 2.7 with sigma of 0.02
 C37B-N6B
 2.7 with sigma of 0.02
 C38C-N7C
 1.2 with sigma of 0.02
 C39C-C38C
 1.5 with sigma of 0.02
 C39C-N7C
 2.7 with sigma of 0.02
3. Rigid bond restraints
 Cl3B, Cl2B, C38B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl3B, Cl3A, C38B, C38A, Cl2B, Cl2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C33B, C35B, C34B, C34, C33, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36A, C37A, N6A, C36B, C37B, N6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C39C, C38C, N7C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl3B \\sim Cl2B \\sim C38B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Cl3B \\sim Cl3A \\sim C38B \\sim C38A \\sim Cl2B \\sim Cl2A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C32 \\sim C33B \\sim C35B \\sim C34B \\sim C34 \\sim C33 \\sim C35: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C36B \\sim C37A \\sim C36A \\sim N6A \\sim C37B \\sim N6B: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C39C \\sim C38C \\sim N7C: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
Uanis(C37A) \\sim Ueq, Uanis(C37B) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C36B) \\sim Ueq, Uanis(N6B) \\sim Ueq, Uanis(N6A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C34)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(C35)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35B)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C34B)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(Cl3B)=Sof(Cl2B)=Sof(C38B)=Sof(H38A)=Sof(H38B)=FVAR(2)
 Sof(C36B)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(N6B)=1-FVAR(3)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C36A)=Sof(N6A)=FVAR(3)
 Sof(Cl3A)=Sof(Cl2A)=Sof(C38A)=Sof(H38C)=Sof(H38D)=FVAR(4)
 Fixed Sof: C38C(0.25) N7C(0.25) C39C(0.25) H39A(0.25) H39B(0.25) H39C(0.25)
6.a Free rotating group:
 O1(H1), O2(H2), O3(H3A,H3B)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C38B(H38A,H38B), C38A(H38C,H38D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C8(H8), C4(H4), C12(H12), C14(H14), C18(H18), C19(H19), C9(H9)
6.d Idealised Me refined with riding coordinates:
 C37A(H37A,H37B,H37C), C37B(H37D,H37E,H37F)
6.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,
 H25C), C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C30(H30A,
 H30B,H30C), C29(H29A,H29B,H29C), C33B(H33A,H33B,H33C), C35B(H35A,H35B,H35C),
 C34B(H34A,H34B,H34C), C34(H34D,H34E,H34F), C33(H33D,H33E,H33F), C35(H35D,H35E,
 H35F), C39C(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.67312(11) 0.60903(7) 0.44118(4) 0.0553(2) Uani 1 1 d . . . . .
O1 O 0.7294(3) 0.76748(17) 0.34388(10) 0.0478(5) Uani 1 1 d G . . . .
H1 H 0.726860 0.717720 0.365324 0.072 Uiso 1 1 d G U . . .
O2 O 0.4341(3) 0.19459(17) 0.35431(10) 0.0505(5) Uani 1 1 d G . . . .
H2 H 0.480080 0.250601 0.379978 0.076 Uiso 1 1 d G U . . .
O3 O 0.5526(3) 0.36527(17) 0.44635(11) 0.0548(6) Uani 1 1 d G . . . .
H3A H 0.476620 0.362796 0.471659 0.082 Uiso 1 1 d G U . . .
H3B H 0.584300 0.426747 0.435356 0.082 Uiso 1 1 d G U . . .
N2 N 0.9764(3) 0.66076(17) 0.33077(10) 0.0326(5) Uani 1 1 d . . . . .
N5 N 0.7742(3) 0.29261(17) 0.33857(10) 0.0351(5) Uani 1 1 d . . . . .
N1 N 0.8639(3) 0.47153(17) 0.31642(10) 0.0350(5) Uani 1 1 d . . . . .
N3 N 1.0893(3) 0.58039(18) 0.40222(11) 0.0367(5) Uani 1 1 d . . . . .
N4 N 0.9909(3) 0.40090(18) 0.40627(10) 0.0378(5) Uani 1 1 d . . . . .
C7 C 0.9701(3) 0.5643(2) 0.34686(12) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.8823(3) 0.6834(2) 0.27291(12) 0.0315(5) Uani 1 1 d . . . . .
C2 C 0.9211(3) 0.6553(2) 0.21096(12) 0.0325(6) Uani 1 1 d . . . . .
H2A H 1.000044 0.616205 0.206574 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7639(3) 0.7396(2) 0.28218(12) 0.0329(6) Uani 1 1 d . . . . .
C3 C 0.8443(3) 0.6844(2) 0.15530(13) 0.0343(6) Uani 1 1 d . . . . .
C8 C 1.0993(3) 0.7377(2) 0.37686(13) 0.0401(6) Uani 1 1 d . . . . .
H8 H 1.127574 0.811319 0.377078 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8765(3) 0.3938(2) 0.35087(12) 0.0331(6) Uani 1 1 d . . . . .
C4 C 0.7273(3) 0.7425(2) 0.16539(13) 0.0360(6) Uani 1 1 d . . . . .
H4 H 0.675672 0.763756 0.128131 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6444(3) 0.2469(2) 0.28197(12) 0.0326(6) Uani 1 1 d . . . . .
C5 C 0.6828(3) 0.7705(2) 0.22642(13) 0.0348(6) Uani 1 1 d . . . . .
C16 C 0.4767(3) 0.1959(2) 0.29216(13) 0.0354(6) Uani 1 1 d . . . . .
C12 C 0.6892(3) 0.2506(2) 0.21919(13) 0.0348(6) Uani 1 1 d . . . . .
H12 H 0.802082 0.286892 0.214065 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4046(3) 0.1471(2) 0.17463(14) 0.0402(6) Uani 1 1 d . . . . .
H14 H 0.323127 0.111118 0.137502 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3535(3) 0.1430(2) 0.23679(14) 0.0382(6) Uani 1 1 d . . . . .
C20 C 0.8828(4) 0.6581(2) 0.08504(13) 0.0432(7) Uani 1 1 d . . . . .
C18 C 0.8270(4) 0.2362(2) 0.38707(13) 0.0409(6) Uani 1 1 d . . . . .
H18 H 0.777308 0.164394 0.389955 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5474(3) 0.8301(2) 0.23379(15) 0.0428(7) Uani 1 1 d . . . . .
C19 C 0.9603(4) 0.3030(2) 0.42828(14) 0.0425(7) Uani 1 1 d . . . . .
H19 H 1.021910 0.286799 0.465214 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5692(3) 0.2012(2) 0.16362(13) 0.0372(6) Uani 1 1 d . . . . .
C9 C 1.1694(3) 0.6879(2) 0.42068(14) 0.0419(7) Uani 1 1 d . . . . .
H9 H 1.256248 0.719773 0.456952 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1665(3) 0.0862(2) 0.24488(17) 0.0485(7) Uani 1 1 d . . . . .
C32 C 0.6161(4) 0.2039(2) 0.09338(14) 0.0483(7) Uani 1 1 d . U . . .
C10 C 1.1334(4) 0.4949(2) 0.43098(15) 0.0444(7) Uani 1 1 d . . . . .
H10A H 1.148524 0.509194 0.479495 0.053 Uiso 1 1 calc R U . . .
H10B H 1.240307 0.485984 0.417453 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6238(4) 0.9348(2) 0.28116(19) 0.0557(8) Uani 1 1 d . . . . .
H26A H 0.666882 0.920537 0.324131 0.084 Uiso 1 1 calc R U . . .
H26B H 0.535355 0.969792 0.285993 0.084 Uiso 1 1 calc R U . . .
H26C H 0.717291 0.980162 0.263273 0.084 Uiso 1 1 calc R U . . .
C22 C 1.0202(4) 0.5999(3) 0.08497(15) 0.0539(8) Uani 1 1 d . . . . .
H22A H 1.123062 0.641921 0.114577 0.081 Uiso 1 1 calc R U . . .
H22B H 1.047241 0.588931 0.040405 0.081 Uiso 1 1 calc R U . . .
H22C H 0.977245 0.532023 0.099877 0.081 Uiso 1 1 calc R U . . .
C23 C 0.9485(5) 0.7603(3) 0.05550(16) 0.0606(9) Uani 1 1 d . . . . .
H23A H 0.866235 0.800568 0.057310 0.091 Uiso 1 1 calc R U . . .
H23B H 0.962749 0.742836 0.009742 0.091 Uiso 1 1 calc R U . . .
H23C H 1.058278 0.802193 0.080768 0.091 Uiso 1 1 calc R U . . .
C25 C 0.4794(4) 0.8564(3) 0.16651(18) 0.0623(9) Uani 1 1 d . . . . .
H25A H 0.574521 0.898779 0.147903 0.093 Uiso 1 1 calc R U . . .
H25B H 0.397195 0.895756 0.172888 0.093 Uiso 1 1 calc R U . . .
H25C H 0.423573 0.791294 0.136403 0.093 Uiso 1 1 calc R U . . .
C31 C 0.1604(4) 0.0019(3) 0.2899(2) 0.0640(10) Uani 1 1 d . . . . .
H31A H 0.205030 -0.052436 0.269700 0.096 Uiso 1 1 calc R U . . .
H31B H 0.042386 -0.029594 0.296233 0.096 Uiso 1 1 calc R U . . .
H31C H 0.229794 0.033941 0.332499 0.096 Uiso 1 1 calc R U . . .
C27 C 0.3943(4) 0.7581(3) 0.25932(19) 0.0554(8) Uani 1 1 d . . . . .
H27A H 0.351791 0.691140 0.229957 0.083 Uiso 1 1 calc R U . . .
H27B H 0.303559 0.791963 0.260559 0.083 Uiso 1 1 calc R U . . .
H27C H 0.430938 0.745667 0.303599 0.083 Uiso 1 1 calc R U . . .
C21 C 0.7170(5) 0.5876(3) 0.04110(16) 0.0650(9) Uani 1 1 d . . . . .
H21A H 0.674595 0.523016 0.059723 0.097 Uiso 1 1 calc R U . . .
H21B H 0.741307 0.570272 -0.003254 0.097 Uiso 1 1 calc R U . . .
H21C H 0.630703 0.625131 0.039121 0.097 Uiso 1 1 calc R U . . .
C30 C 0.0846(4) 0.1690(3) 0.2725(2) 0.0685(10) Uani 1 1 d . . . . .
H30A H 0.148267 0.204351 0.315434 0.103 Uiso 1 1 calc R U . . .
H30B H -0.033669 0.134526 0.277153 0.103 Uiso 1 1 calc R U . . .
H30C H 0.087076 0.220550 0.242302 0.103 Uiso 1 1 calc R U . . .
C29 C 0.0591(4) 0.0302(3) 0.1777(2) 0.0773(12) Uani 1 1 d . . . . .
H29A H 0.056542 0.081919 0.148043 0.116 Uiso 1 1 calc R U . . .
H29B H -0.057287 -0.005156 0.184287 0.116 Uiso 1 1 calc R U . . .
H29C H 0.110237 -0.021615 0.158523 0.116 Uiso 1 1 calc R U . . .
C33B C 0.738(2) 0.1392(14) 0.0843(7) 0.072(4) Uani 0.48(2) 1 d . U P A 1
H33A H 0.848226 0.175375 0.111249 0.108 Uiso 0.48(2) 1 calc R U P A 1
H33B H 0.752730 0.129893 0.038035 0.108 Uiso 0.48(2) 1 calc R U P A 1
H33C H 0.691626 0.070599 0.097846 0.108 Uiso 0.48(2) 1 calc R U P A 1
C35B C 0.4512(15) 0.1496(19) 0.0384(5) 0.100(5) Uani 0.48(2) 1 d . U P A 1
H35A H 0.404302 0.076017 0.043746 0.151 Uiso 0.48(2) 1 calc R U P A 1
H35B H 0.484368 0.153532 -0.005368 0.151 Uiso 0.48(2) 1 calc R U P A 1
H35C H 0.364982 0.186213 0.043533 0.151 Uiso 0.48(2) 1 calc R U P A 1
C34B C 0.685(3) 0.3150(8) 0.0814(6) 0.084(4) Uani 0.48(2) 1 d . U P A 1
H34A H 0.597697 0.351181 0.085175 0.125 Uiso 0.48(2) 1 calc R U P A 1
H34B H 0.716688 0.315361 0.037281 0.125 Uiso 0.48(2) 1 calc R U P A 1
H34C H 0.785487 0.350887 0.114001 0.125 Uiso 0.48(2) 1 calc R U P A 1
C34 C 0.791(2) 0.2943(11) 0.0954(5) 0.084(4) Uani 0.52(2) 1 d . U P A 2
H34D H 0.782314 0.360333 0.118041 0.126 Uiso 0.52(2) 1 calc R U P A 2
H34E H 0.812136 0.302892 0.050531 0.126 Uiso 0.52(2) 1 calc R U P A 2
H34F H 0.884619 0.275071 0.119012 0.126 Uiso 0.52(2) 1 calc R U P A 2
C33 C 0.646(2) 0.0999(10) 0.0684(6) 0.077(3) Uani 0.52(2) 1 d . U P A 2
H33D H 0.737918 0.088444 0.098026 0.116 Uiso 0.52(2) 1 calc R U P A 2
H33E H 0.677505 0.102101 0.024255 0.116 Uiso 0.52(2) 1 calc R U P A 2
H33F H 0.541409 0.042649 0.066767 0.116 Uiso 0.52(2) 1 calc R U P A 2
C35 C 0.483(2) 0.2295(18) 0.0486(6) 0.103(5) Uani 0.52(2) 1 d . U P A 2
H35D H 0.375053 0.173891 0.044370 0.155 Uiso 0.52(2) 1 calc R U P A 2
H35E H 0.518625 0.235083 0.005356 0.155 Uiso 0.52(2) 1 calc R U P A 2
H35F H 0.467764 0.296225 0.066903 0.155 Uiso 0.52(2) 1 calc R U P A 2
Cl3B Cl 0.2230(6) 0.4596(2) 0.2669(2) 0.0737(15) Uani 0.397(7) 1 d D U P B 1
Cl2B Cl 0.4314(10) 0.4774(4) 0.1636(4) 0.129(3) Uani 0.397(7) 1 d D U P B 1
C38B C 0.412(2) 0.452(3) 0.2415(10) 0.086(5) Uani 0.397(7) 1 d D U P B 1
H38A H 0.508023 0.502908 0.271932 0.103 Uiso 0.397(7) 1 calc R U P B 1
H38B H 0.423120 0.381314 0.244765 0.103 Uiso 0.397(7) 1 calc R U P B 1
Cl3A Cl 0.3662(17) 0.4700(5) 0.2920(3) 0.160(4) Uani 0.352(7) 1 d D U P C 2
Cl2A Cl 0.3077(13) 0.4370(7) 0.1511(3) 0.151(3) Uani 0.352(7) 1 d D U P C 2
C38A C 0.452(2) 0.462(2) 0.2212(7) 0.065(4) Uani 0.352(7) 1 d D U P C 2
H38C H 0.509036 0.405928 0.220808 0.079 Uiso 0.352(7) 1 calc R U P C 2
H38D H 0.540980 0.528909 0.220946 0.079 Uiso 0.352(7) 1 calc R U P C 2
C37A C 0.652(2) 0.8751(7) 0.4933(6) 0.126(5) Uani 0.616(13) 1 d D U P D 1
H37A H 0.625785 0.840534 0.447646 0.189 Uiso 0.616(13) 1 calc R U P D 1
H37B H 0.553554 0.849265 0.515837 0.189 Uiso 0.616(13) 1 calc R U P D 1
H37C H 0.750990 0.859533 0.515475 0.189 Uiso 0.616(13) 1 calc R U P D 1
C36A C 0.687(2) 0.9865(7) 0.4947(4) 0.121(4) Uani 0.616(13) 1 d D U P D 1
N6A N 0.745(2) 1.0726(6) 0.4951(4) 0.170(6) Uani 0.616(13) 1 d D U P D 1
C36B C 0.838(3) 0.9954(12) 0.4992(7) 0.107(5) Uani 0.384(13) 1 d D U P D 2
C37B C 0.762(3) 0.8853(13) 0.5110(12) 0.132(7) Uani 0.384(13) 1 d D U P D 2
H37D H 0.721816 0.839189 0.468817 0.197 Uiso 0.384(13) 1 calc R U P D 2
H37E H 0.665952 0.882215 0.535265 0.197 Uiso 0.384(13) 1 calc R U P D 2
H37F H 0.848404 0.862294 0.536627 0.197 Uiso 0.384(13) 1 calc R U P D 2
N6B N 0.914(4) 1.0655(18) 0.4777(14) 0.237(11) Uani 0.384(13) 1 d D U P D 2
C38C C 0.300(3) 0.4560(19) 0.234(2) 0.139(11) Uani 0.25 1 d D U P E 3
N7C N 0.154(2) 0.435(2) 0.206(3) 0.205(14) Uani 0.25 1 d D U P E 3
C39C C 0.485(3) 0.460(4) 0.241(3) 0.116(14) Uani 0.25 1 d D U P E 3
H39A H 0.512524 0.433373 0.199197 0.173 Uiso 0.25 1 calc R U P E 3
H39B H 0.508417 0.417436 0.274448 0.173 Uiso 0.25 1 calc R U P E 3
H39C H 0.555608 0.533010 0.254996 0.173 Uiso 0.25 1 calc R U P E 3


_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
O1 H1 0.8302 . ?
O1 C6 1.362(3) . ?
O2 H2 0.8297 . ?
O2 C16 1.360(3) . ?
O3 H3A 0.8498 . ?
O3 H3B 0.8499 . ?
N2 C7 1.347(3) . ?
N2 C1 1.446(3) . ?
N2 C8 1.400(3) . ?
N5 C17 1.353(3) . ?
N5 C11 1.434(3) . ?
N5 C18 1.408(3) . ?
N1 C7 1.335(3) . ?
N1 C17 1.334(3) . ?
N3 C7 1.367(3) . ?
N3 C9 1.387(4) . ?
N3 C10 1.447(4) . ?
N4 C17 1.366(3) . ?
N4 C19 1.391(4) . ?
N4 C10 1.449(4) . ?
C1 C2 1.381(4) . ?
C1 C6 1.394(4) . ?
C2 H2A 0.9400 . ?
C2 C3 1.384(4) . ?
C6 C5 1.413(4) . ?
C3 C4 1.404(4) . ?
C3 C20 1.533(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.342(4) . ?
C4 H4 0.9400 . ?
C4 C5 1.384(4) . ?
C11 C16 1.403(4) . ?
C11 C12 1.381(4) . ?
C5 C24 1.541(4) . ?
C16 C15 1.407(4) . ?
C12 H12 0.9400 . ?
C12 C13 1.387(4) . ?
C14 H14 0.9400 . ?
C14 C15 1.388(4) . ?
C14 C13 1.397(4) . ?
C15 C28 1.544(4) . ?
C20 C22 1.530(4) . ?
C20 C23 1.533(4) . ?
C20 C21 1.539(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.337(4) . ?
C24 C26 1.536(5) . ?
C24 C25 1.542(4) . ?
C24 C27 1.534(4) . ?
C19 H19 0.9400 . ?
C13 C32 1.534(4) . ?
C9 H9 0.9400 . ?
C28 C31 1.523(5) . ?
C28 C30 1.528(4) . ?
C28 C29 1.539(5) . ?
C32 C33B 1.499(11) . ?
C32 C35B 1.598(10) . ?
C32 C34B 1.486(10) . ?
C32 C34 1.586(10) . ?
C32 C33 1.514(11) . ?
C32 C35 1.480(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C33B H33A 0.9700 . ?
C33B H33B 0.9700 . ?
C33B H33C 0.9700 . ?
C35B H35A 0.9700 . ?
C35B H35B 0.9700 . ?
C35B H35C 0.9700 . ?
C34B H34A 0.9700 . ?
C34B H34B 0.9700 . ?
C34B H34C 0.9700 . ?
C34 H34D 0.9700 . ?
C34 H34E 0.9700 . ?
C34 H34F 0.9700 . ?
C33 H33D 0.9700 . ?
C33 H33E 0.9700 . ?
C33 H33F 0.9700 . ?
C35 H35D 0.9700 . ?
C35 H35E 0.9700 . ?
C35 H35F 0.9700 . ?
Cl3B C38B 1.714(13) . ?
Cl2B C38B 1.683(17) . ?
C38B H38A 0.9800 . ?
C38B H38B 0.9800 . ?
Cl3A C38A 1.690(14) . ?
Cl2A C38A 1.696(14) . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C37A H37A 0.9700 . ?
C37A H37B 0.9700 . ?
C37A H37C 0.9700 . ?
C37A C36A 1.424(11) . ?
C36A N6A 1.110(9) . ?
C36B C37B 1.481(14) . ?
C36B N6B 1.134(14) . ?
C37B H37D 0.9700 . ?
C37B H37E 0.9700 . ?
C37B H37F 0.9700 . ?
C38C N7C 1.197(17) . ?
C38C C39C 1.495(18) . ?
C39C H39A 0.9700 . ?
C39C H39B 0.9700 . ?
C39C H39C 0.9700 . ?

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
C6 O1 H1 108.6 . . ?
C16 O2 H2 114.3 . . ?
H3A O3 H3B 109.5 . . ?
C7 N2 C1 126.6(2) . . ?
C7 N2 C8 109.1(2) . . ?
C8 N2 C1 124.2(2) . . ?
C17 N5 C11 125.9(2) . . ?
C17 N5 C18 108.8(2) . . ?
C18 N5 C11 125.0(2) . . ?
C17 N1 C7 110.7(2) . . ?
C7 N3 C9 109.7(2) . . ?
C7 N3 C10 123.0(2) . . ?
C9 N3 C10 126.9(2) . . ?
C17 N4 C19 109.7(2) . . ?
C17 N4 C10 122.7(2) . . ?
C19 N4 C10 127.2(2) . . ?
N2 C7 N3 106.4(2) . . ?
N1 C7 N2 126.9(2) . . ?
N1 C7 N3 126.7(2) . . ?
C2 C1 N2 119.1(2) . . ?
C2 C1 C6 122.2(2) . . ?
C6 C1 N2 118.5(2) . . ?
C1 C2 H2A 119.8 . . ?
C1 C2 C3 120.4(2) . . ?
C3 C2 H2A 119.8 . . ?
O1 C6 C1 121.1(2) . . ?
O1 C6 C5 120.0(2) . . ?
C1 C6 C5 118.9(2) . . ?
C2 C3 C4 116.8(2) . . ?
C2 C3 C20 123.7(2) . . ?
C4 C3 C20 119.5(2) . . ?
N2 C8 H8 126.1 . . ?
C9 C8 N2 107.9(2) . . ?
C9 C8 H8 126.1 . . ?
N5 C17 N4 106.5(2) . . ?
N1 C17 N5 126.3(2) . . ?
N1 C17 N4 127.1(2) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 C3 124.5(2) . . ?
C5 C4 H4 117.7 . . ?
C16 C11 N5 118.8(2) . . ?
C12 C11 N5 119.2(2) . . ?
C12 C11 C16 121.9(2) . . ?
C6 C5 C24 120.9(2) . . ?
C4 C5 C6 117.1(2) . . ?
C4 C5 C24 122.0(2) . . ?
O2 C16 C11 121.1(2) . . ?
O2 C16 C15 120.2(2) . . ?
C11 C16 C15 118.7(2) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C15 C14 H14 117.8 . . ?
C15 C14 C13 124.3(3) . . ?
C13 C14 H14 117.8 . . ?
C16 C15 C28 121.0(2) . . ?
C14 C15 C16 117.5(2) . . ?
C14 C15 C28 121.4(3) . . ?
C3 C20 C21 109.3(2) . . ?
C22 C20 C3 111.5(2) . . ?
C22 C20 C23 108.0(3) . . ?
C22 C20 C21 108.8(3) . . ?
C23 C20 C3 110.0(2) . . ?
C23 C20 C21 109.2(3) . . ?
N5 C18 H18 126.1 . . ?
C19 C18 N5 107.8(2) . . ?
C19 C18 H18 126.1 . . ?
C5 C24 C25 111.3(2) . . ?
C26 C24 C5 111.0(2) . . ?
C26 C24 C25 107.7(3) . . ?
C27 C24 C5 108.4(2) . . ?
C27 C24 C26 110.8(3) . . ?
C27 C24 C25 107.6(3) . . ?
N4 C19 H19 126.4 . . ?
C18 C19 N4 107.2(2) . . ?
C18 C19 H19 126.4 . . ?
C12 C13 C14 116.9(2) . . ?
C12 C13 C32 121.5(2) . . ?
C14 C13 C32 121.5(2) . . ?
N3 C9 H9 126.6 . . ?
C8 C9 N3 106.9(2) . . ?
C8 C9 H9 126.6 . . ?
C31 C28 C15 111.2(2) . . ?
C31 C28 C30 111.1(3) . . ?
C31 C28 C29 107.0(3) . . ?
C30 C28 C15 108.6(2) . . ?
C30 C28 C29 107.8(3) . . ?
C29 C28 C15 111.2(3) . . ?
C13 C32 C35B 111.3(5) . . ?
C13 C32 C34 109.4(4) . . ?
C33B C32 C13 108.7(5) . . ?
C33B C32 C35B 105.9(7) . . ?
C34B C32 C13 110.4(5) . . ?
C34B C32 C33B 113.5(7) . . ?
C34B C32 C35B 106.9(8) . . ?
C33 C32 C13 109.5(5) . . ?
C33 C32 C34 107.3(6) . . ?
C35 C32 C13 110.9(5) . . ?
C35 C32 C34 107.1(7) . . ?
C35 C32 C33 112.5(7) . . ?
N3 C10 N4 105.9(2) . . ?
N3 C10 H10A 110.6 . . ?
N3 C10 H10B 110.6 . . ?
N4 C10 H10A 110.6 . . ?
N4 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C33B H33A 109.5 . . ?
C32 C33B H33B 109.5 . . ?
C32 C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C32 C35B H35A 109.5 . . ?
C32 C35B H35B 109.5 . . ?
C32 C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
C32 C34B H34A 109.5 . . ?
C32 C34B H34B 109.5 . . ?
C32 C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C32 C34 H34D 109.5 . . ?
C32 C34 H34E 109.5 . . ?
C32 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C32 C33 H33D 109.5 . . ?
C32 C33 H33E 109.5 . . ?
C32 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C32 C35 H35D 109.5 . . ?
C32 C35 H35E 109.5 . . ?
C32 C35 H35F 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
Cl3B C38B H38A 108.7 . . ?
Cl3B C38B H38B 108.7 . . ?
Cl2B C38B Cl3B 114.4(11) . . ?
Cl2B C38B H38A 108.7 . . ?
Cl2B C38B H38B 108.7 . . ?
H38A C38B H38B 107.6 . . ?
Cl3A C38A Cl2A 114.1(10) . . ?
Cl3A C38A H38C 108.7 . . ?
Cl3A C38A H38D 108.7 . . ?
Cl2A C38A H38C 108.7 . . ?
Cl2A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
N6A C36A C37A 167.2(17) . . ?
N6B C36B C37B 161(3) . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37E 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N7C C38C C39C 157(5) . . ?
C38C C39C H39A 109.5 . . ?
C38C C39C H39B 109.5 . . ?
C38C C39C H39C 109.5 . . ?
H39A C39C H39B 109.5 . . ?
H39A C39C H39C 109.5 . . ?
H39B C39C H39C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Cl1 0.83 2.24 3.037(2) 162.3 . yes
O2 H2 O3 0.83 1.84 2.663(3) 169.6 . yes
O3 H3A Cl1 0.85 2.33 3.160(2) 164.8 2_666 yes
O3 H3B Cl1 0.85 2.31 3.133(3) 161.7 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C6 C5 C4 178.1(2) . . . . ?
O1 C6 C5 C24 -3.5(4) . . . . ?
O2 C16 C15 C14 -180.0(2) . . . . ?
O2 C16 C15 C28 2.4(4) . . . . ?
N2 C1 C2 C3 -174.2(2) . . . . ?
N2 C1 C6 O1 -3.8(4) . . . . ?
N2 C1 C6 C5 174.3(2) . . . . ?
N2 C8 C9 N3 -0.5(3) . . . . ?
N5 C11 C16 O2 3.7(4) . . . . ?
N5 C11 C16 C15 -174.4(2) . . . . ?
N5 C11 C12 C13 175.9(2) . . . . ?
N5 C18 C19 N4 0.4(3) . . . . ?
C7 N2 C1 C2 -67.2(3) . . . . ?
C7 N2 C1 C6 117.2(3) . . . . ?
C7 N2 C8 C9 0.7(3) . . . . ?
C7 N1 C17 N5 171.9(2) . . . . ?
C7 N1 C17 N4 -6.1(4) . . . . ?
C7 N3 C9 C8 0.1(3) . . . . ?
C7 N3 C10 N4 -20.2(3) . . . . ?
C1 N2 C7 N1 -7.2(4) . . . . ?
C1 N2 C7 N3 175.2(2) . . . . ?
C1 N2 C8 C9 -175.2(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C20 178.8(2) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C1 C6 C5 C24 178.3(2) . . . . ?
C2 C1 C6 O1 -179.2(2) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C3 C20 C22 -2.1(4) . . . . ?
C2 C3 C20 C23 -121.8(3) . . . . ?
C2 C3 C20 C21 118.3(3) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C6 C5 C24 C26 59.3(3) . . . . ?
C6 C5 C24 C25 179.2(3) . . . . ?
C6 C5 C24 C27 -62.7(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C24 -177.2(2) . . . . ?
C8 N2 C7 N1 177.0(2) . . . . ?
C8 N2 C7 N3 -0.6(3) . . . . ?
C8 N2 C1 C2 108.0(3) . . . . ?
C8 N2 C1 C6 -67.5(3) . . . . ?
C17 N5 C11 C16 -126.3(3) . . . . ?
C17 N5 C11 C12 56.2(3) . . . . ?
C17 N5 C18 C19 -0.1(3) . . . . ?
C17 N1 C7 N2 -171.3(2) . . . . ?
C17 N1 C7 N3 5.9(4) . . . . ?
C17 N4 C19 C18 -0.5(3) . . . . ?
C17 N4 C10 N3 19.9(3) . . . . ?
C4 C3 C20 C22 176.9(2) . . . . ?
C4 C3 C20 C23 57.1(3) . . . . ?
C4 C3 C20 C21 -62.7(3) . . . . ?
C4 C5 C24 C26 -122.4(3) . . . . ?
C4 C5 C24 C25 -2.4(4) . . . . ?
C4 C5 C24 C27 115.7(3) . . . . ?
C11 N5 C17 N1 7.1(4) . . . . ?
C11 N5 C17 N4 -174.6(2) . . . . ?
C11 N5 C18 C19 174.3(2) . . . . ?
C11 C16 C15 C14 -1.8(4) . . . . ?
C11 C16 C15 C28 -179.5(2) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C11 C12 C13 C32 -179.8(2) . . . . ?
C16 C11 C12 C13 -1.5(4) . . . . ?
C16 C15 C28 C31 -58.2(4) . . . . ?
C16 C15 C28 C30 64.2(4) . . . . ?
C16 C15 C28 C29 -177.4(3) . . . . ?
C12 C11 C16 O2 -178.9(2) . . . . ?
C12 C11 C16 C15 3.0(4) . . . . ?
C12 C13 C32 C33B 68.5(9) . . . . ?
C12 C13 C32 C35B -175.2(10) . . . . ?
C12 C13 C32 C34B -56.6(10) . . . . ?
C12 C13 C32 C34 -16.3(9) . . . . ?
C12 C13 C32 C33 101.0(8) . . . . ?
C12 C13 C32 C35 -134.2(10) . . . . ?
C14 C15 C28 C31 124.2(3) . . . . ?
C14 C15 C28 C30 -113.4(3) . . . . ?
C14 C15 C28 C29 5.0(4) . . . . ?
C14 C13 C32 C33B -110.2(9) . . . . ?
C14 C13 C32 C35B 6.1(11) . . . . ?
C14 C13 C32 C34B 124.7(10) . . . . ?
C14 C13 C32 C34 165.0(9) . . . . ?
C14 C13 C32 C33 -77.7(8) . . . . ?
C14 C13 C32 C35 47.1(10) . . . . ?
C15 C14 C13 C12 2.3(4) . . . . ?
C15 C14 C13 C32 -179.0(3) . . . . ?
C20 C3 C4 C5 179.9(2) . . . . ?
C18 N5 C17 N1 -178.6(2) . . . . ?
C18 N5 C17 N4 -0.2(3) . . . . ?
C18 N5 C11 C16 60.3(3) . . . . ?
C18 N5 C11 C12 -117.2(3) . . . . ?
C19 N4 C17 N5 0.5(3) . . . . ?
C19 N4 C17 N1 178.8(2) . . . . ?
C19 N4 C10 N3 -168.5(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C13 C14 C15 C28 176.9(2) . . . . ?
C9 N3 C7 N2 0.3(3) . . . . ?
C9 N3 C7 N1 -177.3(2) . . . . ?
C9 N3 C10 N4 167.0(2) . . . . ?
C10 N3 C7 N2 -173.6(2) . . . . ?
C10 N3 C7 N1 8.7(4) . . . . ?
C10 N3 C9 C8 173.8(3) . . . . ?
C10 N4 C17 N5 173.4(2) . . . . ?
C10 N4 C17 N1 -8.3(4) . . . . ?
C10 N4 C19 C18 -173.1(3) . . . . ?

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

data_ts012
_database_code_depnum_ccdc_archive 'CCDC 2359455'
loop_
_audit_author_name
_audit_author_address
'Brian Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H46 Cr N5 O2'
_chemical_formula_sum            'C35 H46 Cr N5 O2'
_chemical_formula_weight         620.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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                   15.7083(10)
_cell_length_b                   12.5593(9)
_cell_length_c                   16.5802(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.354(2)
_cell_angle_gamma                90
_cell_volume                     3250.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.585
_cell_measurement_theta_min      2.345
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0518 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.9464.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93516
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.591
_diffrn_reflns_theta_min         2.039
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8454
_reflns_number_total             9981
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         9981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.026
_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)+(0.0479P)²+1.7095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C10(H10), C15(H15), C18(H18), C19(H19), C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.77450(6) 0.16985(8) 0.52259(6) 0.01333(18) Uani 1 1 d . . . . .
N4 N 0.90642(6) 0.18486(8) 0.57059(6) 0.01348(18) Uani 1 1 d . . . . .
C8 C 0.70013(7) 0.10842(9) 0.39286(7) 0.0131(2) Uani 1 1 d . . . . .
C11 C 0.54275(8) 0.17606(11) 0.44899(8) 0.0184(2) Uani 1 1 d . . . . .
C14 C 0.77688(8) 0.17875(10) 0.60672(7) 0.0165(2) Uani 1 1 d . . . . .
H14 H 0.730036 0.178091 0.636454 0.020 Uiso 1 1 calc R U . . .
C12 C 0.62038(8) 0.19090(10) 0.49626(7) 0.0175(2) Uani 1 1 d . . . . .
H12 H 0.621432 0.224138 0.546488 0.021 Uiso 1 1 calc R U . . .
C17 C 0.85474(7) 0.17374(9) 0.49950(7) 0.0127(2) Uani 1 1 d . . . . .
C13 C 0.69691(7) 0.15659(10) 0.46942(7) 0.0142(2) Uani 1 1 d . . . . .
C9 C 0.62080(7) 0.09494(10) 0.34346(7) 0.0144(2) Uani 1 1 d . . . . .
C10 C 0.54538(8) 0.12799(10) 0.37326(7) 0.0174(2) Uani 1 1 d . . . . .
H10 H 0.493886 0.117396 0.340827 0.021 Uiso 1 1 calc R U . . .
C15 C 0.85973(8) 0.18846(10) 0.63678(7) 0.0159(2) Uani 1 1 d . . . . .
H15 H 0.881292 0.196045 0.691007 0.019 Uiso 1 1 calc R U . . .
Cr1 Cr 0.88634(2) 0.13473(2) 0.38555(2) 0.01012(5) Uani 1 1 d . . . . .
N2 N 1.07742(6) 0.09021(8) 0.40659(6) 0.01228(17) Uani 1 1 d . . . . .
O1 O 0.92478(5) 0.02247(7) 0.31822(5) 0.01281(15) Uani 1 1 d . . . . .
C27 C 0.88458(8) -0.15696(10) 0.20282(7) 0.0168(2) Uani 1 1 d . . . . .
H27A H 0.834620 -0.186886 0.172572 0.025 Uiso 1 1 calc R U . . .
H27B H 0.870120 -0.131670 0.254224 0.025 Uiso 1 1 calc R U . . .
H27C H 0.928231 -0.210517 0.211544 0.025 Uiso 1 1 calc R U . . .
C26 C 0.93570(7) -0.10841(10) 0.07225(7) 0.0152(2) Uani 1 1 d . . . . .
H26A H 0.981340 -0.159495 0.079940 0.023 Uiso 1 1 calc R U . . .
H26B H 0.951915 -0.051410 0.038526 0.023 Uiso 1 1 calc R U . . .
H26C H 0.884989 -0.142308 0.046607 0.023 Uiso 1 1 calc R U . . .
C2 C 0.99881(7) -0.01656(9) 0.20203(7) 0.01168(19) Uani 1 1 d . . . . .
O2 O 0.77324(5) 0.07510(7) 0.36842(5) 0.01369(16) Uani 1 1 d . . . . .
N3 N 1.04136(6) 0.14664(8) 0.51997(6) 0.01282(18) Uani 1 1 d . . . . .
C18 C 1.12736(8) 0.12097(9) 0.53402(7) 0.0153(2) Uani 1 1 d . . . . .
H18 H 1.162381 0.127180 0.582823 0.018 Uiso 1 1 calc R U . . .
N1 N 0.88698(7) 0.24251(8) 0.33907(6) 0.01618(19) Uani 1 1 d . . . . .
C7 C 1.00977(7) 0.12848(9) 0.44156(7) 0.0122(2) Uani 1 1 d . . . . .
C1 C 0.99658(7) 0.02301(9) 0.28228(7) 0.01143(19) Uani 1 1 d . . . . .
C31 C 0.66451(8) -0.05663(11) 0.25461(8) 0.0210(2) Uani 1 1 d . . . . .
H31A H 0.722945 -0.049454 0.277935 0.031 Uiso 1 1 calc R U . . .
H31B H 0.663089 -0.080294 0.199425 0.031 Uiso 1 1 calc R U . . .
H31C H 0.635863 -0.107731 0.285176 0.031 Uiso 1 1 calc R U . . .
C16 C 0.99785(8) 0.20528(10) 0.57888(7) 0.0155(2) Uani 1 1 d . . . . .
H16A H 1.022203 0.185569 0.633139 0.019 Uiso 1 1 calc R U . . .
H16B H 1.007472 0.280884 0.572109 0.019 Uiso 1 1 calc R U . . .
C28 C 0.84892(7) 0.02301(10) 0.14015(7) 0.0163(2) Uani 1 1 d . . . . .
H28A H 0.797219 -0.007776 0.113781 0.024 Uiso 1 1 calc R U . . .
H28B H 0.868623 0.077733 0.106299 0.024 Uiso 1 1 calc R U . . .
H28C H 0.837818 0.053243 0.191128 0.024 Uiso 1 1 calc R U . . .
C29 C 0.61910(7) 0.05158(11) 0.25671(7) 0.0170(2) Uani 1 1 d . . . . .
C30 C 0.66258(8) 0.13527(11) 0.20692(7) 0.0194(2) Uani 1 1 d . . . . .
H30A H 0.630406 0.200373 0.205228 0.029 Uiso 1 1 calc R U . . .
H30B H 0.664634 0.109376 0.152692 0.029 Uiso 1 1 calc R U . . .
H30C H 0.719757 0.148161 0.231838 0.029 Uiso 1 1 calc R U . . .
C19 C 1.15032(7) 0.08508(10) 0.46274(7) 0.0153(2) Uani 1 1 d . . . . .
H19 H 1.204355 0.061490 0.452966 0.018 Uiso 1 1 calc R U . . .
C21 C 1.30093(8) -0.05202(13) 0.22148(8) 0.0241(3) Uani 1 1 d . . . . .
H21A H 1.353409 -0.056506 0.196989 0.036 Uiso 1 1 calc R U . . .
H21B H 1.276053 -0.121653 0.223511 0.036 Uiso 1 1 calc R U . . .
H21C H 1.312510 -0.024302 0.275537 0.036 Uiso 1 1 calc R U . . .
C23 C 1.27612(10) 0.13472(12) 0.16996(11) 0.0315(3) Uani 1 1 d . . . . .
H23A H 1.282719 0.162914 0.224110 0.047 Uiso 1 1 calc R U . . .
H23B H 1.238468 0.179856 0.135572 0.047 Uiso 1 1 calc R U . . .
H23C H 1.331000 0.131731 0.149704 0.047 Uiso 1 1 calc R U . . .
C3 C 1.07613(7) -0.01352(9) 0.16785(7) 0.0132(2) Uani 1 1 d . . . . .
H3 H 1.076581 -0.038487 0.115095 0.016 Uiso 1 1 calc R U . . .
C5 C 1.15063(7) 0.06163(9) 0.28698(7) 0.0137(2) Uani 1 1 d . . . . .
H5 H 1.200206 0.088360 0.315776 0.016 Uiso 1 1 calc R U . . .
C6 C 1.07491(7) 0.05889(9) 0.32316(7) 0.01184(19) Uani 1 1 d . . . . .
C24 C 1.22802(8) -0.02223(13) 0.08412(8) 0.0251(3) Uani 1 1 d . . . . .
H24A H 1.282700 -0.022457 0.063367 0.038 Uiso 1 1 calc R U . . .
H24B H 1.188770 0.021450 0.050144 0.038 Uiso 1 1 calc R U . . .
H24C H 1.206302 -0.093649 0.084630 0.038 Uiso 1 1 calc R U . . .
C32 C 0.52747(9) 0.03583(15) 0.21613(9) 0.0297(3) Uani 1 1 d . . . . .
H32A H 0.498206 -0.014422 0.246888 0.045 Uiso 1 1 calc R U . . .
H32B H 0.529151 0.009385 0.162009 0.045 Uiso 1 1 calc R U . . .
H32C H 0.497664 0.102675 0.214090 0.045 Uiso 1 1 calc R U . . .
C20 C 1.23807(7) 0.02244(10) 0.17076(7) 0.0166(2) Uani 1 1 d . . . . .
C34 C 0.46254(11) 0.33682(14) 0.48915(12) 0.0373(4) Uani 1 1 d . . . . .
H34A H 0.470061 0.369030 0.437912 0.056 Uiso 1 1 calc R U . . .
H34B H 0.509612 0.355972 0.528402 0.056 Uiso 1 1 calc R U . . .
H34C H 0.409954 0.361466 0.507134 0.056 Uiso 1 1 calc R U . . .
C35 C 0.44948(12) 0.16596(17) 0.56199(12) 0.0450(5) Uani 1 1 d . . . . .
H35A H 0.396724 0.189792 0.580109 0.067 Uiso 1 1 calc R U . . .
H35B H 0.496593 0.187672 0.600305 0.067 Uiso 1 1 calc R U . . .
H35C H 0.448903 0.089735 0.557623 0.067 Uiso 1 1 calc R U . . .
C25 C 0.91787(7) -0.06365(9) 0.15494(7) 0.01190(19) Uani 1 1 d . . . . .
C33 C 0.45932(8) 0.21455(12) 0.47951(8) 0.0230(3) Uani 1 1 d . . . . .
C36 C 0.38036(10) 0.18912(19) 0.41977(13) 0.0482(5) Uani 1 1 d . . . . .
H36A H 0.387539 0.218923 0.367636 0.072 Uiso 1 1 calc R U . . .
H36B H 0.330350 0.219190 0.439358 0.072 Uiso 1 1 calc R U . . .
H36C H 0.373734 0.113330 0.414905 0.072 Uiso 1 1 calc R U . . .
C4 C 1.15295(7) 0.02480(9) 0.20820(7) 0.0136(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C14 1.3958(14) . ?
N5 C17 1.3581(15) . ?
N5 C13 1.4327(15) . ?
N4 C17 1.3623(14) . ?
N4 C15 1.3864(15) . ?
N4 C16 1.4504(15) . ?
C8 C13 1.4121(16) . ?
C8 C9 1.4234(16) . ?
C8 O2 1.3271(13) . ?
C11 C12 1.3873(17) . ?
C11 C10 1.3980(17) . ?
C11 C33 1.5343(17) . ?
C14 H14 0.9300 . ?
C14 C15 1.3466(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.3955(16) . ?
C17 Cr1 2.0650(11) . ?
C9 C10 1.3962(16) . ?
C9 C29 1.5356(16) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
Cr1 O1 1.9360(8) . ?
Cr1 O2 1.9200(8) . ?
Cr1 N1 1.5582(10) . ?
Cr1 C7 2.0565(11) . ?
N2 C7 1.3538(15) . ?
N2 C19 1.3950(14) . ?
N2 C6 1.4345(14) . ?
O1 C1 1.3326(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C25 1.5392(16) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.5358(15) . ?
C2 C1 1.4245(15) . ?
C2 C3 1.3964(15) . ?
C2 C25 1.5350(15) . ?
N3 C18 1.3832(15) . ?
N3 C7 1.3586(14) . ?
N3 C16 1.4530(15) . ?
C18 H18 0.9300 . ?
C18 C19 1.3508(17) . ?
C1 C6 1.4113(15) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C29 1.5371(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C25 1.5360(16) . ?
C29 C30 1.5419(18) . ?
C29 C32 1.5326(17) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C20 1.5405(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C20 1.5322(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.3987(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.3906(15) . ?
C5 C4 1.3900(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C20 1.5339(18) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C20 C4 1.5354(16) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C33 1.544(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C33 1.521(2) . ?
C33 C36 1.533(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C14 N5 C13 123.45(10) . . ?
C17 N5 C14 110.83(10) . . ?
C17 N5 C13 125.71(10) . . ?
C17 N4 C15 111.80(10) . . ?
C17 N4 C16 126.09(10) . . ?
C15 N4 C16 121.62(10) . . ?
C13 C8 C9 116.87(10) . . ?
O2 C8 C13 121.86(10) . . ?
O2 C8 C9 121.25(10) . . ?
C12 C11 C10 117.00(11) . . ?
C12 C11 C33 120.05(11) . . ?
C10 C11 C33 122.93(11) . . ?
N5 C14 H14 126.4 . . ?
C15 C14 N5 107.16(10) . . ?
C15 C14 H14 126.4 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.84(11) . . ?
C13 C12 H12 119.6 . . ?
N5 C17 N4 104.04(9) . . ?
N5 C17 Cr1 125.02(8) . . ?
N4 C17 Cr1 129.45(8) . . ?
C8 C13 N5 119.36(10) . . ?
C12 C13 N5 118.17(10) . . ?
C12 C13 C8 122.47(11) . . ?
C8 C9 C29 120.30(10) . . ?
C10 C9 C8 118.96(11) . . ?
C10 C9 C29 120.62(10) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 C11 123.83(11) . . ?
C9 C10 H10 118.1 . . ?
N4 C15 H15 126.9 . . ?
C14 C15 N4 106.16(10) . . ?
C14 C15 H15 126.9 . . ?
O1 Cr1 C17 145.32(4) . . ?
O1 Cr1 C7 83.91(4) . . ?
O2 Cr1 C17 85.16(4) . . ?
O2 Cr1 O1 88.47(3) . . ?
O2 Cr1 C7 149.62(4) . . ?
N1 Cr1 C17 105.17(5) . . ?
N1 Cr1 O1 109.15(5) . . ?
N1 Cr1 O2 108.79(5) . . ?
N1 Cr1 C7 101.49(5) . . ?
C7 Cr1 C17 84.60(4) . . ?
C7 N2 C19 110.85(9) . . ?
C7 N2 C6 124.83(9) . . ?
C19 N2 C6 124.32(10) . . ?
C1 O1 Cr1 125.98(7) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C1 C2 C25 120.33(10) . . ?
C3 C2 C1 118.81(10) . . ?
C3 C2 C25 120.85(10) . . ?
C8 O2 Cr1 130.52(8) . . ?
C18 N3 C16 121.89(10) . . ?
C7 N3 C18 111.62(10) . . ?
C7 N3 C16 125.39(10) . . ?
N3 C18 H18 126.8 . . ?
C19 C18 N3 106.31(10) . . ?
C19 C18 H18 126.8 . . ?
N2 C7 Cr1 124.45(8) . . ?
N2 C7 N3 104.39(9) . . ?
N3 C7 Cr1 130.69(8) . . ?
O1 C1 C2 121.70(10) . . ?
O1 C1 C6 121.53(10) . . ?
C6 C1 C2 116.72(10) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
N4 C16 N3 112.42(9) . . ?
N4 C16 H16A 109.1 . . ?
N4 C16 H16B 109.1 . . ?
N3 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
C9 C29 C31 112.01(10) . . ?
C9 C29 C30 107.27(10) . . ?
C31 C29 C30 110.88(10) . . ?
C32 C29 C9 112.03(10) . . ?
C32 C29 C31 106.96(11) . . ?
C32 C29 C30 107.64(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C19 H19 126.6 . . ?
C18 C19 N2 106.83(10) . . ?
C18 C19 H19 126.6 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 123.95(10) . . ?
C4 C3 H3 118.0 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.65(10) . . ?
C1 C6 N2 118.70(10) . . ?
C5 C6 N2 118.40(10) . . ?
C5 C6 C1 122.86(10) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C20 C21 109.65(11) . . ?
C23 C20 C24 109.17(11) . . ?
C23 C20 C4 110.10(11) . . ?
C24 C20 C21 106.41(11) . . ?
C24 C20 C4 112.44(10) . . ?
C4 C20 C21 108.98(10) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
C26 C25 C27 106.72(9) . . ?
C26 C25 C28 108.17(9) . . ?
C2 C25 C27 109.91(9) . . ?
C2 C25 C26 111.87(9) . . ?
C2 C25 C28 109.75(9) . . ?
C28 C25 C27 110.36(10) . . ?
C11 C33 C34 109.15(12) . . ?
C35 C33 C11 110.22(12) . . ?
C35 C33 C34 108.15(14) . . ?
C35 C33 C36 109.99(15) . . ?
C36 C33 C11 112.38(12) . . ?
C36 C33 C34 106.80(14) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C3 C4 C20 122.94(10) . . ?
C5 C4 C3 116.93(10) . . ?
C5 C4 C20 120.06(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 C14 C15 N4 -0.25(13) . . . . ?
C8 C9 C10 C11 1.29(19) . . . . ?
C8 C9 C29 C31 55.81(15) . . . . ?
C8 C9 C29 C30 -66.08(14) . . . . ?
C8 C9 C29 C32 176.00(12) . . . . ?
C11 C12 C13 N5 -177.21(11) . . . . ?
C11 C12 C13 C8 1.90(19) . . . . ?
C14 N5 C17 N4 0.15(13) . . . . ?
C14 N5 C17 Cr1 167.34(8) . . . . ?
C14 N5 C13 C8 -155.70(11) . . . . ?
C14 N5 C13 C12 23.44(17) . . . . ?
C12 C11 C10 C9 -0.06(19) . . . . ?
C12 C11 C33 C34 62.85(17) . . . . ?
C12 C11 C33 C35 -55.78(19) . . . . ?
C12 C11 C33 C36 -178.86(15) . . . . ?
C17 N5 C14 C15 0.06(14) . . . . ?
C17 N5 C13 C8 23.14(17) . . . . ?
C17 N5 C13 C12 -157.72(12) . . . . ?
C17 N4 C15 C14 0.36(14) . . . . ?
C17 N4 C16 N3 -39.25(16) . . . . ?
C13 N5 C14 C15 179.06(11) . . . . ?
C13 N5 C17 N4 -178.81(10) . . . . ?
C13 N5 C17 Cr1 -11.63(16) . . . . ?
C13 C8 C9 C10 -0.92(17) . . . . ?
C13 C8 C9 C29 175.08(11) . . . . ?
C13 C8 O2 Cr1 -36.59(16) . . . . ?
C9 C8 C13 N5 178.48(10) . . . . ?
C9 C8 C13 C12 -0.62(18) . . . . ?
C9 C8 O2 Cr1 144.82(9) . . . . ?
C10 C11 C12 C13 -1.52(19) . . . . ?
C10 C11 C33 C34 -115.41(15) . . . . ?
C10 C11 C33 C35 125.96(16) . . . . ?
C10 C11 C33 C36 2.9(2) . . . . ?
C10 C9 C29 C31 -128.26(12) . . . . ?
C10 C9 C29 C30 109.85(12) . . . . ?
C10 C9 C29 C32 -8.06(17) . . . . ?
C15 N4 C17 N5 -0.32(13) . . . . ?
C15 N4 C17 Cr1 -166.71(9) . . . . ?
C15 N4 C16 N3 149.46(10) . . . . ?
Cr1 O1 C1 C2 -139.76(9) . . . . ?
Cr1 O1 C1 C6 42.85(14) . . . . ?
O1 C1 C6 N2 3.19(16) . . . . ?
O1 C1 C6 C5 -179.20(10) . . . . ?
C2 C1 C6 N2 -174.32(10) . . . . ?
C2 C1 C6 C5 3.29(16) . . . . ?
C2 C3 C4 C5 0.02(17) . . . . ?
C2 C3 C4 C20 177.03(11) . . . . ?
O2 C8 C13 N5 -0.17(17) . . . . ?
O2 C8 C13 C12 -179.26(11) . . . . ?
O2 C8 C9 C10 177.73(11) . . . . ?
O2 C8 C9 C29 -6.26(17) . . . . ?
N3 C18 C19 N2 0.24(13) . . . . ?
C18 N3 C7 Cr1 172.62(9) . . . . ?
C18 N3 C7 N2 0.38(13) . . . . ?
C18 N3 C16 N4 -155.04(10) . . . . ?
C7 N2 C19 C18 -0.02(13) . . . . ?
C7 N2 C6 C1 -27.41(16) . . . . ?
C7 N2 C6 C5 154.88(11) . . . . ?
C7 N3 C18 C19 -0.40(13) . . . . ?
C7 N3 C16 N4 37.97(16) . . . . ?
C1 C2 C3 C4 1.05(17) . . . . ?
C1 C2 C25 C27 -57.75(13) . . . . ?
C1 C2 C25 C26 -176.12(10) . . . . ?
C1 C2 C25 C28 63.80(13) . . . . ?
C16 N4 C17 N5 -172.34(11) . . . . ?
C16 N4 C17 Cr1 21.27(17) . . . . ?
C16 N4 C15 C14 172.79(11) . . . . ?
C16 N3 C18 C19 -169.01(11) . . . . ?
C16 N3 C7 Cr1 -19.25(17) . . . . ?
C16 N3 C7 N2 168.51(10) . . . . ?
C29 C9 C10 C11 -174.70(12) . . . . ?
C19 N2 C7 Cr1 -173.08(8) . . . . ?
C19 N2 C7 N3 -0.22(13) . . . . ?
C19 N2 C6 C1 152.51(11) . . . . ?
C19 N2 C6 C5 -25.21(16) . . . . ?
C21 C20 C4 C3 -115.55(13) . . . . ?
C21 C20 C4 C5 61.37(15) . . . . ?
C23 C20 C4 C3 124.15(13) . . . . ?
C23 C20 C4 C5 -58.93(15) . . . . ?
C3 C2 C1 O1 179.90(10) . . . . ?
C3 C2 C1 C6 -2.59(16) . . . . ?
C3 C2 C25 C27 121.02(11) . . . . ?
C3 C2 C25 C26 2.65(15) . . . . ?
C3 C2 C25 C28 -117.43(11) . . . . ?
C6 N2 C7 Cr1 6.84(16) . . . . ?
C6 N2 C7 N3 179.70(10) . . . . ?
C6 N2 C19 C18 -179.94(10) . . . . ?
C6 C5 C4 C3 0.56(17) . . . . ?
C6 C5 C4 C20 -176.54(11) . . . . ?
C24 C20 C4 C3 2.18(17) . . . . ?
C24 C20 C4 C5 179.10(11) . . . . ?
C25 C2 C1 O1 -1.31(16) . . . . ?
C25 C2 C1 C6 176.20(10) . . . . ?
C25 C2 C3 C4 -177.73(11) . . . . ?
C33 C11 C12 C13 -179.88(12) . . . . ?
C33 C11 C10 C9 178.25(12) . . . . ?
C4 C5 C6 N2 175.30(10) . . . . ?
C4 C5 C6 C1 -2.31(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
