# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_LS-34
_database_code_depnum_ccdc_archive 'CCDC 2124885'
loop_
_audit_author_name
_audit_author_address
'Christoph Foerster'
;Department of Chemistry, Johannes Gutenberg University Mainz
Germany
;
_audit_update_record             
;
2021-11-29 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24 Cr N3'
_chemical_formula_weight         514.55

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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.0243(3)
_cell_length_b                   23.0243(3)
_cell_length_c                   9.21690(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4886.05(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    75101
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      29.94

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             2136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.4753
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49789
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         29.750
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6346
_reflns_number_gt                5608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.866
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2249 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6346
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.46371(2) 0.25324(2) 0.62431(4) 0.01337(8) Uani 1 1 d . . . . .
N1 N 0.45235(7) 0.17008(7) 0.52339(18) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.51064(7) 0.28381(7) 0.43779(19) 0.0160(3) Uani 1 1 d . . . . .
N3 N 0.38303(7) 0.28744(7) 0.54707(19) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.53436(8) 0.20888(8) 0.7048(2) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.57482(8) 0.22599(9) 0.8099(2) 0.0181(4) Uani 1 1 d . . . . .
H2 H 0.570905 0.263251 0.853088 0.022 Uiso 1 1 calc R U . . .
C3 C 0.62055(9) 0.19049(9) 0.8535(2) 0.0215(4) Uani 1 1 d . . . . .
H3 H 0.646633 0.203469 0.926513 0.026 Uiso 1 1 calc R U . . .
C4 C 0.62819(9) 0.13614(10) 0.7908(3) 0.0269(5) Uani 1 1 d . . . . .
H4 H 0.659903 0.112289 0.818967 0.032 Uiso 1 1 calc R U . . .
C5 C 0.58915(9) 0.11700(9) 0.6866(3) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.593963 0.079890 0.643206 0.028 Uiso 1 1 calc R U . . .
C6 C 0.54250(8) 0.15265(8) 0.6456(2) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.49852(9) 0.13341(8) 0.5394(2) 0.0170(4) Uani 1 1 d . . . . .
C8 C 0.50174(10) 0.08242(9) 0.4584(2) 0.0246(5) Uani 1 1 d . . . . .
H8 H 0.533856 0.056941 0.469955 0.029 Uiso 1 1 calc R U . . .
C9 C 0.45802(9) 0.06900(9) 0.3609(3) 0.0267(5) Uani 1 1 d . . . . .
H9 H 0.460399 0.034648 0.304143 0.032 Uiso 1 1 calc R U . . .
C10 C 0.41090(9) 0.10569(9) 0.3465(2) 0.0226(5) Uani 1 1 d . . . . .
H10 H 0.380315 0.097069 0.280755 0.027 Uiso 1 1 calc R U . . .
C11 C 0.40967(8) 0.15550(9) 0.4309(2) 0.0183(4) Uani 1 1 d . . . . .
H11 H 0.377038 0.180549 0.423045 0.022 Uiso 1 1 calc R U . . .
C12 C 0.49243(8) 0.33263(8) 0.6986(2) 0.0154(4) Uani 1 1 d . . . . .
C13 C 0.48764(8) 0.35682(8) 0.8378(2) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.466146 0.336786 0.910188 0.022 Uiso 1 1 calc R U . . .
C14 C 0.51384(8) 0.40973(8) 0.8721(3) 0.0207(4) Uani 1 1 d . . . . .
H14 H 0.510730 0.424613 0.967874 0.025 Uiso 1 1 calc R U . . .
C15 C 0.54403(9) 0.44058(9) 0.7694(2) 0.0240(5) Uani 1 1 d . . . . .
H15 H 0.561239 0.476780 0.793827 0.029 Uiso 1 1 calc R U . . .
C16 C 0.54930(8) 0.41886(8) 0.6304(3) 0.0208(4) Uani 1 1 d . . . . .
H16 H 0.569591 0.440239 0.558291 0.025 Uiso 1 1 calc R U . . .
C17 C 0.52428(8) 0.36461(8) 0.5965(2) 0.0150(4) Uani 1 1 d . . . . .
C18 C 0.53259(8) 0.33856(8) 0.4521(2) 0.0149(4) Uani 1 1 d . . . . .
C19 C 0.56168(8) 0.36533(9) 0.3365(2) 0.0185(4) Uani 1 1 d . . . . .
H19 H 0.576436 0.403621 0.347271 0.022 Uiso 1 1 calc R U . . .
C20 C 0.56887(9) 0.33616(10) 0.2074(2) 0.0218(4) Uani 1 1 d . . . . .
H20 H 0.588368 0.354170 0.128517 0.026 Uiso 1 1 calc R U . . .
C21 C 0.54733(9) 0.28019(9) 0.1939(2) 0.0220(4) Uani 1 1 d . . . . .
H21 H 0.552231 0.258994 0.106301 0.026 Uiso 1 1 calc R U . . .
C22 C 0.51872(8) 0.25606(9) 0.3101(2) 0.0193(4) Uani 1 1 d . . . . .
H22 H 0.503822 0.217789 0.300213 0.023 Uiso 1 1 calc R U . . .
C23 C 0.41219(8) 0.24225(8) 0.8047(2) 0.0163(4) Uani 1 1 d . . . . .
C24 C 0.42762(9) 0.22251(9) 0.9429(2) 0.0205(4) Uani 1 1 d . . . . .
H24 H 0.465322 0.206760 0.957232 0.025 Uiso 1 1 calc R U . . .
C25 C 0.38982(10) 0.22511(10) 1.0598(2) 0.0248(5) Uani 1 1 d . . . . .
H25 H 0.402103 0.211739 1.152375 0.030 Uiso 1 1 calc R U . . .
C26 C 0.33423(9) 0.24708(10) 1.0425(2) 0.0262(5) Uani 1 1 d . . . . .
H26 H 0.308231 0.248348 1.122452 0.031 Uiso 1 1 calc R U . . .
C27 C 0.31689(9) 0.26713(9) 0.9081(2) 0.0234(5) Uani 1 1 d . . . . .
H27 H 0.278861 0.282321 0.895601 0.028 Uiso 1 1 calc R U . . .
C28 C 0.35521(8) 0.26513(8) 0.7903(2) 0.0165(4) Uani 1 1 d . . . . .
C29 C 0.33968(8) 0.28867(8) 0.6472(2) 0.0163(4) Uani 1 1 d . . . . .
C30 C 0.28553(8) 0.31259(8) 0.6119(2) 0.0194(4) Uani 1 1 d . . . . .
H30 H 0.255402 0.313406 0.682327 0.023 Uiso 1 1 calc R U . . .
C32 C 0.32004(8) 0.33329(8) 0.3741(3) 0.0217(4) Uani 1 1 d . . . . .
H32 H 0.314404 0.348392 0.279201 0.026 Uiso 1 1 calc R U . . .
C33 C 0.37270(9) 0.30911(9) 0.4141(2) 0.0192(4) Uani 1 1 d . . . . .
H33 H 0.402998 0.307745 0.344188 0.023 Uiso 1 1 calc R U . . .
C31 C 0.27591(9) 0.33494(9) 0.4754(3) 0.0226(5) Uani 1 1 d . . . . .
H31 H 0.239291 0.351305 0.451188 0.027 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
Cr1 C23 2.058(2) . ?
Cr1 C1 2.0590(19) . ?
Cr1 C12 2.0609(19) . ?
Cr1 N3 2.1396(16) . ?
Cr1 N1 2.1448(16) . ?
Cr1 N2 2.1491(17) . ?
N1 C11 1.343(3) . ?
N1 C7 1.366(2) . ?
N2 C22 1.352(3) . ?
N2 C18 1.365(2) . ?
N3 C33 1.345(3) . ?
N3 C29 1.360(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.417(3) . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.477(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.402(3) . ?
C12 C13 1.403(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.472(3) . ?
C18 C19 1.401(3) . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.399(3) . ?
C23 C28 1.420(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.470(3) . ?
C29 C30 1.401(3) . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C32 C31 1.380(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?

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
C23 Cr1 C1 95.93(8) . . ?
C23 Cr1 C12 91.47(8) . . ?
C1 Cr1 C12 93.83(7) . . ?
C23 Cr1 N3 79.26(7) . . ?
C1 Cr1 N3 171.25(7) . . ?
C12 Cr1 N3 93.60(7) . . ?
C23 Cr1 N1 99.81(7) . . ?
C1 Cr1 N1 79.03(7) . . ?
C12 Cr1 N1 167.17(7) . . ?
N3 Cr1 N1 94.50(6) . . ?
C23 Cr1 N2 167.52(7) . . ?
C1 Cr1 N2 93.05(7) . . ?
C12 Cr1 N2 79.28(7) . . ?
N3 Cr1 N2 92.86(6) . . ?
N1 Cr1 N2 90.39(6) . . ?
C11 N1 C7 118.92(17) . . ?
C11 N1 Cr1 125.97(13) . . ?
C7 N1 Cr1 114.21(12) . . ?
C22 N2 C18 118.01(18) . . ?
C22 N2 Cr1 127.64(13) . . ?
C18 N2 Cr1 114.31(13) . . ?
C33 N3 C29 118.78(17) . . ?
C33 N3 Cr1 126.40(14) . . ?
C29 N3 Cr1 114.77(13) . . ?
C2 C1 C6 115.79(17) . . ?
C2 C1 Cr1 129.42(14) . . ?
C6 C1 Cr1 114.78(14) . . ?
C3 C2 C1 122.52(19) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.75(19) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 122.14(18) . . ?
C5 C6 C7 121.85(18) . . ?
C1 C6 C7 116.00(17) . . ?
N1 C7 C8 120.28(18) . . ?
N1 C7 C6 114.84(17) . . ?
C8 C7 C6 124.88(18) . . ?
C9 C8 C7 119.83(19) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.81(19) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 117.90(19) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
N1 C11 C10 123.23(19) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C17 C12 C13 116.53(17) . . ?
C17 C12 Cr1 114.24(14) . . ?
C13 C12 Cr1 129.10(15) . . ?
C14 C13 C12 121.28(19) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.79(19) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 119.39(19) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.98(18) . . ?
C12 C17 C18 117.45(16) . . ?
C16 C17 C18 120.54(18) . . ?
N2 C18 C19 120.68(19) . . ?
N2 C18 C17 114.54(17) . . ?
C19 C18 C17 124.76(17) . . ?
C20 C19 C18 120.00(19) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.24(19) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 118.5(2) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
N2 C22 C21 123.59(19) . . ?
N2 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C24 C23 C28 116.15(18) . . ?
C24 C23 Cr1 129.01(14) . . ?
C28 C23 Cr1 114.28(15) . . ?
C25 C24 C23 122.31(19) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 121.4(2) . . ?
C27 C28 C29 122.03(18) . . ?
C23 C28 C29 116.48(18) . . ?
N3 C29 C30 120.24(19) . . ?
N3 C29 C28 115.00(16) . . ?
C30 C29 C28 124.74(18) . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C32 C33 118.4(2) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
N3 C33 C32 123.2(2) . . ?
N3 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C30 C31 C32 119.29(19) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?

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
C6 C1 C2 C3 0.5(3) . . . . ?
Cr1 C1 C2 C3 179.68(16) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C4 C5 C6 C7 -177.7(2) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
Cr1 C1 C6 C5 178.84(16) . . . . ?
C2 C1 C6 C7 177.46(17) . . . . ?
Cr1 C1 C6 C7 -1.9(2) . . . . ?
C11 N1 C7 C8 1.5(3) . . . . ?
Cr1 N1 C7 C8 -168.35(15) . . . . ?
C11 N1 C7 C6 -178.77(17) . . . . ?
Cr1 N1 C7 C6 11.4(2) . . . . ?
C5 C6 C7 N1 172.77(18) . . . . ?
C1 C6 C7 N1 -6.5(3) . . . . ?
C5 C6 C7 C8 -7.5(3) . . . . ?
C1 C6 C7 C8 173.22(19) . . . . ?
N1 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C8 C9 -179.5(2) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C7 N1 C11 C10 -2.2(3) . . . . ?
Cr1 N1 C11 C10 166.28(15) . . . . ?
C9 C10 C11 N1 1.2(3) . . . . ?
C17 C12 C13 C14 -0.6(3) . . . . ?
Cr1 C12 C13 C14 174.88(14) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C13 C12 C17 C16 -1.3(3) . . . . ?
Cr1 C12 C17 C16 -177.38(14) . . . . ?
C13 C12 C17 C18 176.72(16) . . . . ?
Cr1 C12 C17 C18 0.6(2) . . . . ?
C15 C16 C17 C12 2.1(3) . . . . ?
C15 C16 C17 C18 -175.84(18) . . . . ?
C22 N2 C18 C19 1.1(3) . . . . ?
Cr1 N2 C18 C19 -176.76(14) . . . . ?
C22 N2 C18 C17 -177.29(16) . . . . ?
Cr1 N2 C18 C17 4.8(2) . . . . ?
C12 C17 C18 N2 -3.7(2) . . . . ?
C16 C17 C18 N2 174.31(17) . . . . ?
C12 C17 C18 C19 177.98(17) . . . . ?
C16 C17 C18 C19 -4.0(3) . . . . ?
N2 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C20 177.58(18) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C18 N2 C22 C21 -0.6(3) . . . . ?
Cr1 N2 C22 C21 176.96(15) . . . . ?
C20 C21 C22 N2 -0.4(3) . . . . ?
C28 C23 C24 C25 -0.2(3) . . . . ?
Cr1 C23 C24 C25 170.63(16) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C23 0.6(3) . . . . ?
C26 C27 C28 C29 -176.83(19) . . . . ?
C24 C23 C28 C27 -0.5(3) . . . . ?
Cr1 C23 C28 C27 -172.70(15) . . . . ?
C24 C23 C28 C29 177.01(16) . . . . ?
Cr1 C23 C28 C29 4.8(2) . . . . ?
C33 N3 C29 C30 -0.5(3) . . . . ?
Cr1 N3 C29 C30 177.02(13) . . . . ?
C33 N3 C29 C28 -178.87(16) . . . . ?
Cr1 N3 C29 C28 -1.3(2) . . . . ?
C27 C28 C29 N3 175.24(17) . . . . ?
C23 C28 C29 N3 -2.3(2) . . . . ?
C27 C28 C29 C30 -3.0(3) . . . . ?
C23 C28 C29 C30 179.49(17) . . . . ?
N3 C29 C30 C31 0.1(3) . . . . ?
C28 C29 C30 C31 178.26(18) . . . . ?
C29 N3 C33 C32 0.7(3) . . . . ?
Cr1 N3 C33 C32 -176.55(15) . . . . ?
C31 C32 C33 N3 -0.4(3) . . . . ?
C29 C30 C31 C32 0.2(3) . . . . ?
C33 C32 C31 C30 -0.1(3) . . . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.044

