# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2080990'
loop_
_audit_author_name
_audit_author_address
Klaus
;University of Innsbruck
Austria
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_vrf_THETM01_3                   
;
PROBLEM:  reduced two theta limit       
RESPONSE: weak diffraction by long lattice constant
          and disordered water-Cl (anion) network,
          see: _refine_special_details
;
_vrf_PLAT430_3                   
;
PROBLEM:  small O--O water distance       
RESPONSE: disordered postion of O4,
          see: _refine_special_details
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H33 Cl2 Co N4 O3.50'
_chemical_formula_weight         683.47

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.348(3)
_cell_length_b                   9.1460(16)
_cell_length_c                   49.790(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6534(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    263(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      24.9

_exptl_crystal_description       prism
_exptl_crystal_colour            'green and yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   'Bruker SADABS-2014/5)'


_diffrn_ambient_temperature      263(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microfocus'
_diffrn_radiation_monochromator  'multi layered optics'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            48316
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.454
_diffrn_reflns_theta_max         23.000
_diffrn_reflns_theta_full        23.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4515
_reflns_number_gt                3908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker Apex III'
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_structure_solution    'SHELXTL-XT-2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Measurement with low diffraction at higher 2 Theta values. Visible
 reflections on frames could only be seen until 2 Theta of 45 degrees
 and reflections with angles > 46 degrees were not used for refinement.
 Because of long lattice constant of 50 angs. the crystal-detector
 distance was increased to 70 mm.
 Another reason for the low diffraction may be the disoder of the
 solvent water molecules, which build up a hydrogen bonded network
 with the unccordinated Cl-Anion. This network is postional and
 occupational disorder in two layers with common positions for
 O1, O2 and O3 and separate Cl-positions Cl2 and Cl3, each with 
 occupancy of 0.5. At least a half occupied O4 position complete
 the network. O4 is with a distance of around 230 for O3 and in a 
 correct range of 290 pm for a symmetry related positions of O3.
 Hydrogens at water molecules were omitted. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+27.0404P] 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_number_reflns         4515
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.1958
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.199
_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
Co1 Co 0.36610(6) 0.56343(9) 0.60634(2) 0.0394(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23568(13) 0.6557(2) 0.62569(3) 0.0585(5) Uani 1 1 d . . . . .
N1 N 0.4917(4) 0.4841(6) 0.58595(10) 0.0443(13) Uani 1 1 d . . . . .
N2 N 0.4306(3) 0.4446(5) 0.63631(10) 0.0406(12) Uani 1 1 d . . . . .
N3 N 0.4396(4) 0.7519(6) 0.59956(12) 0.0543(15) Uani 1 1 d . . . . .
N4 N 0.3132(4) 0.4580(6) 0.57341(10) 0.0445(13) Uani 1 1 d . . . . .
C1 C 0.5630(5) 0.4546(8) 0.60653(13) 0.0542(17) Uani 1 1 d . . . . .
H1A H 0.5976 0.5435 0.6102 0.065 Uiso 1 1 calc R U . . .
H1B H 0.6065 0.3818 0.5999 0.065 Uiso 1 1 calc R U . . .
C2 C 0.5182(4) 0.4004(7) 0.63196(12) 0.0418(15) Uani 1 1 d . . . . .
C3 C 0.5649(5) 0.3158(8) 0.65041(13) 0.0525(18) Uani 1 1 d . . . . .
H3 H 0.6256 0.2854 0.6470 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5210(5) 0.2760(8) 0.67404(14) 0.0558(18) Uani 1 1 d . . . . .
H4 H 0.5524 0.2200 0.6867 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4302(5) 0.3199(7) 0.67874(13) 0.0470(16) Uani 1 1 d . . . . .
C6 C 0.3886(4) 0.4045(6) 0.65938(12) 0.0389(14) Uani 1 1 d . . . . .
H6 H 0.3278 0.4359 0.6623 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3760(4) 0.2695(7) 0.70263(12) 0.0438(15) Uani 1 1 d . . . . .
C8 C 0.2901(5) 0.2052(8) 0.69839(13) 0.0560(19) Uani 1 1 d . . . . .
H8 H 0.2674 0.1990 0.6809 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2368(5) 0.1498(8) 0.71903(13) 0.0566(19) Uani 1 1 d . . . . .
H9 H 0.1791 0.1080 0.7154 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2691(5) 0.1564(7) 0.74524(12) 0.0480(16) Uani 1 1 d . . . . .
C11 C 0.2173(5) 0.0968(8) 0.76701(14) 0.0595(19) Uani 1 1 d . . . . .
H11 H 0.1599 0.0535 0.7636 0.071 Uiso 1 1 calc R U . . .
C12 C 0.2487(6) 0.1013(9) 0.79225(14) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.2140 0.0585 0.8059 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3350(6) 0.1711(8) 0.79845(13) 0.0581(19) Uani 1 1 d . . . . .
C14 C 0.3692(7) 0.1806(11) 0.82464(15) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.3352 0.1400 0.8387 0.101 Uiso 1 1 calc R U . . .
C15 C 0.4506(8) 0.2476(13) 0.82978(17) 0.103(3) Uani 1 1 d . . . . .
H15 H 0.4722 0.2513 0.8474 0.123 Uiso 1 1 calc R U . . .
C16 C 0.5032(7) 0.3113(10) 0.80965(17) 0.087(3) Uani 1 1 d . . . . .
H16 H 0.5587 0.3583 0.8140 0.104 Uiso 1 1 calc R U . . .
C17 C 0.4739(5) 0.3057(8) 0.78285(13) 0.0555(19) Uani 1 1 d . . . . .
C18 C 0.5236(5) 0.3698(8) 0.76144(15) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.5782 0.4207 0.7651 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4938(5) 0.3591(8) 0.73573(14) 0.0534(18) Uani 1 1 d . . . . .
H19 H 0.5290 0.4014 0.7221 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4094(4) 0.2843(6) 0.72898(12) 0.0410(15) Uani 1 1 d . . . . .
C21 C 0.3560(4) 0.2252(6) 0.75053(12) 0.0407(15) Uani 1 1 d . . . . .
C22 C 0.3884(5) 0.2345(7) 0.77717(12) 0.0469(16) Uani 1 1 d . . . . .
C23 C 0.5206(5) 0.6011(9) 0.56800(15) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.4832 0.5987 0.5518 0.078 Uiso 1 1 calc R U . . .
H23B H 0.5853 0.5876 0.5630 0.078 Uiso 1 1 calc R U . . .
C24 C 0.5090(5) 0.7445(9) 0.58153(18) 0.068(2) Uani 1 1 d . . . . .
C25 C 0.5648(7) 0.8650(11) 0.5774(3) 0.117(4) Uani 1 1 d . . . . .
H25 H 0.6134 0.8615 0.5650 0.141 Uiso 1 1 calc R U . . .
C26 C 0.5477(8) 0.9906(12) 0.5918(4) 0.147(6) Uani 1 1 d . . . . .
H26 H 0.5853 1.0723 0.5892 0.176 Uiso 1 1 calc R U . . .
C27 C 0.4784(8) 0.9963(10) 0.6091(3) 0.106(4) Uani 1 1 d . . . . .
H27 H 0.4666 1.0819 0.6186 0.127 Uiso 1 1 calc R U . . .
C28 C 0.4243(6) 0.8766(8) 0.61303(17) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.3756 0.8810 0.6253 0.081 Uiso 1 1 calc R U . . .
C29 C 0.4638(5) 0.3539(9) 0.57100(14) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.4647 0.2699 0.5829 0.074 Uiso 1 1 calc R U . . .
H29B H 0.5081 0.3363 0.5567 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3700(5) 0.3705(7) 0.55952(12) 0.0479(16) Uani 1 1 d . . . . .
C31 C 0.3399(7) 0.2984(9) 0.53650(15) 0.071(2) Uani 1 1 d . . . . .
H31 H 0.3809 0.2397 0.5269 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2509(7) 0.3141(10) 0.52824(15) 0.078(2) Uani 1 1 d . . . . .
H32 H 0.2302 0.2654 0.5130 0.094 Uiso 1 1 calc R U . . .
C33 C 0.1924(6) 0.3999(10) 0.54204(15) 0.072(2) Uani 1 1 d . . . . .
H33 H 0.1308 0.4105 0.5366 0.086 Uiso 1 1 calc R U . . .
C34 C 0.2251(5) 0.4731(8) 0.56467(13) 0.0570(19) Uani 1 1 d . . . . .
H34 H 0.1848 0.5343 0.5740 0.068 Uiso 1 1 calc R U . . .
O1 O 0.7538(6) 0.9621(14) 0.53006(18) 0.171(4) Uani 1 1 d . . . . .
O2 O 0.7869(5) 0.7120(15) 0.5560(2) 0.210(6) Uani 1 1 d . . . . .
O3 O 0.7435(6) 0.7010(16) 0.6106(2) 0.183(5) Uani 1 1 d . . . . .
O4 O 0.7879(18) 0.496(6) 0.6329(8) 0.39(3) Uani 0.5 1 d . . P . .
Cl2 Cl 0.9333(6) 0.8934(10) 0.50024(14) 0.151(3) Uani 0.5 1 d . . P . .
Cl3 Cl 0.9522(6) 0.5979(13) 0.51508(18) 0.194(4) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N4 2.048(5) . ?
Co1 N3 2.049(6) . ?
Co1 N2 2.065(5) . ?
Co1 N1 2.192(5) . ?
Co1 Cl1 2.2675(19) . ?
N1 C23 1.455(9) . ?
N1 C29 1.460(9) . ?
N1 C1 1.473(8) . ?
N2 C2 1.339(8) . ?
N2 C6 1.348(7) . ?
N3 C28 1.341(9) . ?
N3 C24 1.342(10) . ?
N4 C30 1.335(8) . ?
N4 C34 1.344(9) . ?
C1 C2 1.504(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.375(9) . ?
C3 C4 1.384(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(9) . ?
C5 C7 1.494(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(9) . ?
C7 C20 1.403(8) . ?
C8 C9 1.377(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(9) . ?
C9 H9 0.9300 . ?
C10 C21 1.422(9) . ?
C10 C11 1.423(9) . ?
C11 C12 1.336(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.427(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(11) . ?
C13 C22 1.430(10) . ?
C14 C15 1.344(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.411(10) . ?
C17 C22 1.418(10) . ?
C18 C19 1.353(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.430(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.424(9) . ?
C21 C22 1.408(9) . ?
C23 C24 1.483(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.378(12) . ?
C25 C26 1.376(17) . ?
C25 H25 0.9300 . ?
C26 C27 1.318(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(12) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.469(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.391(10) . ?
C31 C32 1.350(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.338(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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
N4 Co1 N3 117.1(2) . . ?
N4 Co1 N2 119.8(2) . . ?
N3 Co1 N2 109.3(2) . . ?
N4 Co1 N1 77.2(2) . . ?
N3 Co1 N1 77.2(2) . . ?
N2 Co1 N1 77.99(19) . . ?
N4 Co1 Cl1 102.10(16) . . ?
N3 Co1 Cl1 100.48(19) . . ?
N2 Co1 Cl1 104.98(15) . . ?
N1 Co1 Cl1 176.79(15) . . ?
C23 N1 C29 111.4(6) . . ?
C23 N1 C1 111.4(5) . . ?
C29 N1 C1 113.4(6) . . ?
C23 N1 Co1 105.9(4) . . ?
C29 N1 Co1 106.3(4) . . ?
C1 N1 Co1 108.0(4) . . ?
C2 N2 C6 118.4(5) . . ?
C2 N2 Co1 117.6(4) . . ?
C6 N2 Co1 124.0(4) . . ?
C28 N3 C24 119.9(7) . . ?
C28 N3 Co1 123.3(6) . . ?
C24 N3 Co1 116.7(5) . . ?
C30 N4 C34 117.9(6) . . ?
C30 N4 Co1 118.1(4) . . ?
C34 N4 Co1 124.0(5) . . ?
N1 C1 C2 110.4(5) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C3 121.3(6) . . ?
N2 C2 C1 116.0(5) . . ?
C3 C2 C1 122.7(6) . . ?
C2 C3 C4 119.6(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 117.0(6) . . ?
C6 C5 C7 120.4(6) . . ?
C4 C5 C7 122.4(6) . . ?
N2 C6 C5 123.8(6) . . ?
N2 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C8 C7 C20 119.2(6) . . ?
C8 C7 C5 118.3(6) . . ?
C20 C7 C5 122.5(6) . . ?
C9 C8 C7 122.5(6) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 120.1(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C21 119.1(6) . . ?
C9 C10 C11 121.8(6) . . ?
C21 C10 C11 119.1(6) . . ?
C12 C11 C10 121.9(7) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.7(7) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 122.3(8) . . ?
C14 C13 C22 118.6(8) . . ?
C12 C13 C22 119.1(6) . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.9(8) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 120.7(9) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 123.6(8) . . ?
C16 C17 C22 117.9(8) . . ?
C18 C17 C22 118.6(6) . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.6(7) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C7 C20 C21 118.9(6) . . ?
C7 C20 C19 123.7(6) . . ?
C21 C20 C19 117.4(6) . . ?
C22 C21 C10 119.3(6) . . ?
C22 C21 C20 120.7(6) . . ?
C10 C21 C20 120.0(5) . . ?
C21 C22 C17 120.0(6) . . ?
C21 C22 C13 119.8(6) . . ?
C17 C22 C13 120.1(6) . . ?
N1 C23 C24 109.8(6) . . ?
N1 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N3 C24 C25 119.4(9) . . ?
N3 C24 C23 115.5(6) . . ?
C25 C24 C23 125.0(9) . . ?
C26 C25 C24 119.0(11) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 120.6(10) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.6(11) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
N3 C28 C27 121.4(9) . . ?
N3 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
N1 C29 C30 111.4(6) . . ?
N1 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N1 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
N4 C30 C31 121.4(7) . . ?
N4 C30 C29 114.8(6) . . ?
C31 C30 C29 123.8(7) . . ?
C32 C31 C30 119.7(8) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C33 C32 C31 119.9(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.1(8) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N4 C34 C33 122.0(7) . . ?
N4 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?

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
C23 N1 C1 C2 149.8(6) . . . . ?
C29 N1 C1 C2 -83.7(7) . . . . ?
Co1 N1 C1 C2 33.8(6) . . . . ?
C6 N2 C2 C3 0.2(9) . . . . ?
Co1 N2 C2 C3 -177.3(5) . . . . ?
C6 N2 C2 C1 -177.1(5) . . . . ?
Co1 N2 C2 C1 5.4(7) . . . . ?
N1 C1 C2 N2 -27.3(8) . . . . ?
N1 C1 C2 C3 155.4(6) . . . . ?
N2 C2 C3 C4 -0.5(10) . . . . ?
C1 C2 C3 C4 176.7(7) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C3 C4 C5 C6 -1.1(10) . . . . ?
C3 C4 C5 C7 174.3(6) . . . . ?
C2 N2 C6 C5 -0.4(9) . . . . ?
Co1 N2 C6 C5 176.9(5) . . . . ?
C4 C5 C6 N2 0.8(10) . . . . ?
C7 C5 C6 N2 -174.7(6) . . . . ?
C6 C5 C7 C8 49.3(9) . . . . ?
C4 C5 C7 C8 -126.0(7) . . . . ?
C6 C5 C7 C20 -131.1(7) . . . . ?
C4 C5 C7 C20 53.6(10) . . . . ?
C20 C7 C8 C9 -2.4(11) . . . . ?
C5 C7 C8 C9 177.2(7) . . . . ?
C7 C8 C9 C10 -0.5(12) . . . . ?
C8 C9 C10 C21 2.1(11) . . . . ?
C8 C9 C10 C11 -178.2(7) . . . . ?
C9 C10 C11 C12 179.1(8) . . . . ?
C21 C10 C11 C12 -1.2(11) . . . . ?
C10 C11 C12 C13 2.1(12) . . . . ?
C11 C12 C13 C14 178.7(8) . . . . ?
C11 C12 C13 C22 -1.0(11) . . . . ?
C12 C13 C14 C15 -179.7(9) . . . . ?
C22 C13 C14 C15 -0.1(13) . . . . ?
C13 C14 C15 C16 0.8(17) . . . . ?
C14 C15 C16 C17 -1.1(17) . . . . ?
C15 C16 C17 C18 179.2(9) . . . . ?
C15 C16 C17 C22 0.7(13) . . . . ?
C16 C17 C18 C19 178.5(8) . . . . ?
C22 C17 C18 C19 -3.0(11) . . . . ?
C17 C18 C19 C20 1.1(12) . . . . ?
C8 C7 C20 C21 3.5(9) . . . . ?
C5 C7 C20 C21 -176.1(6) . . . . ?
C8 C7 C20 C19 -175.0(6) . . . . ?
C5 C7 C20 C19 5.4(10) . . . . ?
C18 C19 C20 C7 -179.5(7) . . . . ?
C18 C19 C20 C21 2.0(10) . . . . ?
C9 C10 C21 C22 178.9(6) . . . . ?
C11 C10 C21 C22 -0.8(9) . . . . ?
C9 C10 C21 C20 -0.9(9) . . . . ?
C11 C10 C21 C20 179.4(6) . . . . ?
C7 C20 C21 C22 178.3(6) . . . . ?
C19 C20 C21 C22 -3.1(9) . . . . ?
C7 C20 C21 C10 -1.9(9) . . . . ?
C19 C20 C21 C10 176.7(6) . . . . ?
C10 C21 C22 C17 -178.5(6) . . . . ?
C20 C21 C22 C17 1.3(9) . . . . ?
C10 C21 C22 C13 1.8(9) . . . . ?
C20 C21 C22 C13 -178.4(6) . . . . ?
C16 C17 C22 C21 -179.6(7) . . . . ?
C18 C17 C22 C21 1.8(10) . . . . ?
C16 C17 C22 C13 0.0(10) . . . . ?
C18 C17 C22 C13 -178.6(6) . . . . ?
C14 C13 C22 C21 179.3(7) . . . . ?
C12 C13 C22 C21 -1.0(10) . . . . ?
C14 C13 C22 C17 -0.3(10) . . . . ?
C12 C13 C22 C17 179.4(7) . . . . ?
C29 N1 C23 C24 155.6(6) . . . . ?
C1 N1 C23 C24 -76.8(7) . . . . ?
Co1 N1 C23 C24 40.5(7) . . . . ?
C28 N3 C24 C25 1.0(12) . . . . ?
Co1 N3 C24 C25 -175.9(7) . . . . ?
C28 N3 C24 C23 179.4(6) . . . . ?
Co1 N3 C24 C23 2.5(9) . . . . ?
N1 C23 C24 N3 -30.5(9) . . . . ?
N1 C23 C24 C25 147.8(9) . . . . ?
N3 C24 C25 C26 -0.3(16) . . . . ?
C23 C24 C25 C26 -178.5(10) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C24 N3 C28 C27 -0.8(12) . . . . ?
Co1 N3 C28 C27 175.9(7) . . . . ?
C26 C27 C28 N3 -0.2(16) . . . . ?
C23 N1 C29 C30 -77.5(7) . . . . ?
C1 N1 C29 C30 156.0(6) . . . . ?
Co1 N1 C29 C30 37.4(6) . . . . ?
C34 N4 C30 C31 0.8(10) . . . . ?
Co1 N4 C30 C31 -178.2(5) . . . . ?
C34 N4 C30 C29 -177.2(6) . . . . ?
Co1 N4 C30 C29 3.8(8) . . . . ?
N1 C29 C30 N4 -29.1(9) . . . . ?
N1 C29 C30 C31 152.9(7) . . . . ?
N4 C30 C31 C32 -1.5(12) . . . . ?
C29 C30 C31 C32 176.4(8) . . . . ?
C30 C31 C32 C33 0.7(13) . . . . ?
C31 C32 C33 C34 0.7(13) . . . . ?
C30 N4 C34 C33 0.6(10) . . . . ?
Co1 N4 C34 C33 179.5(5) . . . . ?
C32 C33 C34 N4 -1.3(12) . . . . ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.082

