# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2154263'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-06-07 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         '2(C25 H37 Cl4 Cu2 N9), C O, 2(O)'
_chemical_formula_sum            'C51 H74 Cl8 Cu4 N18 O3'
_chemical_formula_weight         1525.04

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.7172(17)
_cell_length_b                   13.818(3)
_cell_length_c                   14.386(3)
_cell_angle_alpha                81.029(2)
_cell_angle_beta                 73.073(2)
_cell_angle_gamma                89.881(2)
_cell_volume                     1635.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.445
_cell_measurement_theta_max      26.590

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.665
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23830
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.494
_diffrn_reflns_theta_max         26.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6812
_reflns_number_gt                6218
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+1.5674P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6812
_refine_ls_number_parameters     390
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8511(3) 0.42871(17) 0.78722(16) 0.0361(5) Uani 1 1 d . . . A 1
H1A H 0.831184 0.362761 0.826282 0.054 Uiso 1 1 calc R U . A 1
H1B H 0.767709 0.471569 0.817236 0.054 Uiso 1 1 calc R U . A 1
H1C H 0.956435 0.455010 0.785316 0.054 Uiso 1 1 calc R U . A 1
C2 C 0.9815(3) 0.26518(15) 0.66909(18) 0.0314(5) Uani 1 1 d . . . A 1
H2A H 1.081524 0.286162 0.679768 0.047 Uiso 1 1 calc R U . A 1
H2B H 1.005419 0.220759 0.620351 0.047 Uiso 1 1 calc R U . A 1
H2C H 0.909417 0.231072 0.731308 0.047 Uiso 1 1 calc R U . A 1
N6 N 0.8478(2) 0.42392(12) 0.68751(12) 0.0249(4) Uani 1 1 d . . . A 1
C4 C 0.9026(2) 0.35290(14) 0.63227(16) 0.0243(4) Uani 1 1 d . . . A 1
C5 C 0.8708(2) 0.37964(14) 0.54337(15) 0.0234(4) Uani 1 1 d . . . A 1
H5 H 0.895342 0.345045 0.489100 0.028 Uiso 1 1 calc R U . A 1
C3 C 0.7950(2) 0.46837(14) 0.55035(14) 0.0207(4) Uani 1 1 d . . . A 1
C7 C 0.7225(2) 0.53402(13) 0.48759(14) 0.0197(4) Uani 1 1 d . . . A 1
C8 C 0.6990(2) 0.53605(14) 0.39523(14) 0.0218(4) Uani 1 1 d . . . A 1
H8 H 0.735675 0.490822 0.350996 0.026 Uiso 1 1 calc R U . A 1
C9 C 0.6110(2) 0.61801(14) 0.38178(13) 0.0210(4) Uani 1 1 d . . . A 1
C10 C 0.5521(3) 0.66140(15) 0.29735(14) 0.0258(4) Uani 1 1 d . . . A 1
H10A H 0.438668 0.675856 0.321946 0.039 Uiso 1 1 calc R U . A 1
H10B H 0.564084 0.614676 0.251251 0.039 Uiso 1 1 calc R U . A 1
H10C H 0.614946 0.722113 0.263482 0.039 Uiso 1 1 calc R U . A 1
N8 N 0.58553(19) 0.66028(11) 0.46398(11) 0.0194(3) Uani 1 1 d . . . A 1
C12 C 0.4943(2) 0.74617(14) 0.48891(14) 0.0221(4) Uani 1 1 d . . . A 1
H12A H 0.395237 0.744245 0.468713 0.026 Uiso 1 1 calc R U . A 1
H12B H 0.558947 0.806071 0.451258 0.026 Uiso 1 1 calc R U . A 1
C13 C 0.4489(2) 0.75217(14) 0.59857(14) 0.0213(4) Uani 1 1 d . . . A 1
H13A H 0.375473 0.806620 0.610782 0.026 Uiso 1 1 calc R U . A 1
H13B H 0.387620 0.690825 0.635203 0.026 Uiso 1 1 calc R U . A 1
N9 N 0.58348(19) 0.76729(11) 0.64180(11) 0.0180(3) Uani 1 1 d . . . A 1
C15 C 0.7103(2) 0.84045(13) 0.57497(13) 0.0196(4) Uani 1 1 d . . . A 1
H15A H 0.763421 0.812329 0.515031 0.024 Uiso 1 1 calc R U . A 1
H15B H 0.792412 0.849147 0.608546 0.024 Uiso 1 1 calc R U . A 1
C16 C 0.6539(2) 0.94155(14) 0.54308(15) 0.0232(4) Uani 1 1 d . . . A 1
H16A H 0.587670 0.936068 0.498550 0.028 Uiso 1 1 calc R U . A 1
H16B H 0.586469 0.966832 0.601655 0.028 Uiso 1 1 calc R U . A 1
C17 C 0.7966(3) 1.01283(16) 0.49041(17) 0.0320(5) Uani 1 1 d . . . A 1
H17A H 0.859110 1.020797 0.535603 0.048 Uiso 1 1 calc R U . A 1
H17B H 0.758109 1.076511 0.468467 0.048 Uiso 1 1 calc R U . A 1
H17C H 0.864545 0.987094 0.433232 0.048 Uiso 1 1 calc R U . A 1
C18 C 0.5032(2) 0.80197(14) 0.73731(13) 0.0194(4) Uani 1 1 d . . . A 1
H18A H 0.424350 0.750171 0.779898 0.023 Uiso 1 1 calc R U . A 1
H18B H 0.443007 0.860652 0.723631 0.023 Uiso 1 1 calc R U . A 1
C19 C 0.6172(2) 0.82762(14) 0.79395(14) 0.0217(4) Uani 1 1 d . . . A 1
H19A H 0.689879 0.773369 0.799852 0.026 Uiso 1 1 calc R U . A 1
H19B H 0.683406 0.887584 0.758266 0.026 Uiso 1 1 calc R U . A 1
N4 N 0.52196(19) 0.84374(11) 0.89194(11) 0.0195(3) Uani 1 1 d . . . A 1
C21 C 0.4976(2) 0.78367(14) 0.97931(14) 0.0226(4) Uani 1 1 d . . . A 1
C22 C 0.5777(3) 0.68841(15) 0.98948(17) 0.0339(5) Uani 1 1 d . . . A 1
H22A H 0.546218 0.645086 0.949672 0.051 Uiso 1 1 calc R U . A 1
H22B H 0.544804 0.657257 1.058735 0.051 Uiso 1 1 calc R U . A 1
H22C H 0.694402 0.700459 0.966708 0.051 Uiso 1 1 calc R U . A 1
C23 C 0.3901(2) 0.82818(14) 1.05000(14) 0.0224(4) Uani 1 1 d . . . A 1
H23 H 0.350600 0.804509 1.118643 0.027 Uiso 1 1 calc R U . A 1
C24 C 0.3524(2) 0.91500(13) 0.99910(13) 0.0181(4) Uani 1 1 d . . . A 1
C25 C 0.2435(2) 0.99300(13) 1.02615(13) 0.0176(3) Uani 1 1 d . . . A 1
C26 C 0.1386(2) 1.01252(14) 1.11393(14) 0.0217(4) Uani 1 1 d . . . A 1
H26 H 0.121548 0.975614 1.177867 0.026 Uiso 1 1 calc R U . A 1
C27 C 0.0645(2) 1.09688(14) 1.08860(14) 0.0215(4) Uani 1 1 d . . . A 1
C28 C -0.0594(3) 1.15335(16) 1.15141(16) 0.0292(4) Uani 1 1 d . . . A 1
H28A H -0.011886 1.216986 1.153224 0.044 Uiso 1 1 calc R U . A 1
H28B H -0.097877 1.116400 1.218373 0.044 Uiso 1 1 calc R U . A 1
H28C H -0.149580 1.163651 1.123753 0.044 Uiso 1 1 calc R U . A 1
N1 N 0.12449(19) 1.12457(11) 0.98989(12) 0.0203(3) Uani 1 1 d . . . A 1
C30 C 0.0828(3) 1.20802(15) 0.92800(16) 0.0286(4) Uani 1 1 d . . . A 1
H30A H -0.019629 1.232418 0.963741 0.043 Uiso 1 1 calc R U . A 1
H30B H 0.072935 1.187582 0.867656 0.043 Uiso 1 1 calc R U . A 1
H30C H 0.166918 1.260194 0.910945 0.043 Uiso 1 1 calc R U . A 1
N2 N 0.23503(19) 1.06117(11) 0.95039(11) 0.0198(3) Uani 1 1 d . . . A 1
N3 N 0.43258(18) 0.92456(11) 0.90295(11) 0.0177(3) Uani 1 1 d . . . A 1
N7 N 0.65406(19) 0.61017(11) 0.52847(11) 0.0191(3) Uani 1 1 d . . . A 1
N5 N 0.7811(2) 0.49536(12) 0.63802(12) 0.0230(3) Uani 1 1 d . . . A 1
Cl1 Cl 0.63354(6) 1.09430(3) 0.72212(3) 0.02371(10) Uani 1 1 d . . . A 1
Cl2 Cl 0.24417(6) 1.09179(4) 0.71897(3) 0.02582(11) Uani 1 1 d . . . A 1
Cl3 Cl 0.91404(6) 0.68210(4) 0.69511(4) 0.02627(11) Uani 1 1 d . . . A 1
Cl4 Cl 0.47417(7) 0.56099(4) 0.80128(4) 0.03343(12) Uani 1 1 d . . . A 1
Cu1 Cu 0.39017(3) 1.04724(2) 0.81922(2) 0.01861(6) Uani 1 1 d . . . A 1
Cu2 Cu 0.68553(3) 0.62877(2) 0.65970(2) 0.02008(7) Uani 1 1 d . . . A 1
C31 C -0.0545(12) 0.4118(8) 0.1091(8) 0.101(3) Uiso 0.5 1 d D . P B 1
O1A O -0.1843(4) 0.4089(2) 0.01475(19) 0.0887(8) Uani 1 1 d . . . C 2
O1B O 0.0731(4) 0.4004(2) 0.0816(2) 0.0297(6) Uani 0.5 1 d 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
C1 N6 1.454(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.494(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N6 N5 1.356(2) . ?
N6 C4 1.358(3) . ?
C4 C5 1.381(3) . ?
C5 C3 1.395(3) . ?
C5 H5 0.9500 . ?
C3 N5 1.342(2) . ?
C3 C7 1.453(3) . ?
C7 N7 1.340(2) . ?
C7 C8 1.398(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 N8 1.360(2) . ?
C9 C10 1.494(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N8 N7 1.348(2) . ?
N8 C12 1.460(2) . ?
C12 C13 1.526(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N9 1.508(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N9 C15 1.500(2) . ?
N9 C18 1.500(2) . ?
N9 Cu2 2.1200(16) . ?
C15 C16 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.530(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N4 1.463(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N4 C21 1.354(2) . ?
N4 N3 1.363(2) . ?
C21 C23 1.388(3) . ?
C21 C22 1.496(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.396(3) . ?
C23 H23 0.9500 . ?
C24 N3 1.342(2) . ?
C24 C25 1.458(3) . ?
C25 N2 1.344(2) . ?
C25 C26 1.392(3) . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 N1 1.355(3) . ?
C27 C28 1.497(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 N2 1.361(2) . ?
N1 C30 1.457(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N2 Cu1 2.0132(16) . ?
N3 Cu1 2.0202(15) . ?
N7 Cu2 2.0393(16) . ?
N5 Cu2 2.0522(16) . ?
Cl1 Cu1 2.2072(6) . ?
Cl2 Cu1 2.2062(6) . ?
Cl3 Cu2 2.3419(6) . ?
Cl4 Cu2 2.3763(6) . ?
C31 O1B 1.087(10) . ?

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
N6 C1 H1A 109.5 . . ?
N6 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N6 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 N6 C4 110.88(16) . . ?
N5 N6 C1 120.72(16) . . ?
C4 N6 C1 128.39(17) . . ?
N6 C4 C5 107.34(17) . . ?
N6 C4 C2 122.11(19) . . ?
C5 C4 C2 130.55(19) . . ?
C4 C5 C3 105.21(17) . . ?
C4 C5 H5 127.4 . . ?
C3 C5 H5 127.4 . . ?
N5 C3 C5 110.76(17) . . ?
N5 C3 C7 114.18(16) . . ?
C5 C3 C7 134.97(18) . . ?
N7 C7 C8 110.29(17) . . ?
N7 C7 C3 113.67(16) . . ?
C8 C7 C3 135.96(17) . . ?
C9 C8 C7 105.52(16) . . ?
C9 C8 H8 127.2 . . ?
C7 C8 H8 127.2 . . ?
N8 C9 C8 106.65(16) . . ?
N8 C9 C10 121.81(18) . . ?
C8 C9 C10 131.51(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N7 N8 C9 111.22(16) . . ?
N7 N8 C12 119.88(15) . . ?
C9 N8 C12 128.87(16) . . ?
N8 C12 C13 112.93(15) . . ?
N8 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N8 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N9 C13 C12 117.43(16) . . ?
N9 C13 H13A 107.9 . . ?
C12 C13 H13A 107.9 . . ?
N9 C13 H13B 107.9 . . ?
C12 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C15 N9 C18 111.58(14) . . ?
C15 N9 C13 112.12(14) . . ?
C18 N9 C13 104.54(14) . . ?
C15 N9 Cu2 109.09(11) . . ?
C18 N9 Cu2 113.53(11) . . ?
C13 N9 Cu2 105.82(11) . . ?
N9 C15 C16 116.44(15) . . ?
N9 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
N9 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 C15 110.70(16) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N9 C18 C19 114.80(15) . . ?
N9 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
N9 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
N4 C19 C18 108.75(15) . . ?
N4 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 N4 N3 110.87(15) . . ?
C21 N4 C19 128.54(16) . . ?
N3 N4 C19 120.40(15) . . ?
N4 C21 C23 107.05(16) . . ?
N4 C21 C22 122.79(18) . . ?
C23 C21 C22 130.16(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C24 105.59(17) . . ?
C21 C23 H23 127.2 . . ?
C24 C23 H23 127.2 . . ?
N3 C24 C23 110.40(16) . . ?
N3 C24 C25 114.82(16) . . ?
C23 C24 C25 134.73(17) . . ?
N2 C25 C26 110.44(16) . . ?
N2 C25 C24 114.94(16) . . ?
C26 C25 C24 134.56(17) . . ?
C27 C26 C25 105.58(17) . . ?
C27 C26 H26 127.2 . . ?
C25 C26 H26 127.2 . . ?
N1 C27 C26 107.33(16) . . ?
N1 C27 C28 122.33(18) . . ?
C26 C27 C28 130.34(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 N1 N2 110.68(15) . . ?
C27 N1 C30 128.28(16) . . ?
N2 N1 C30 121.03(16) . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 N2 N1 105.98(15) . . ?
C25 N2 Cu1 115.02(12) . . ?
N1 N2 Cu1 138.85(13) . . ?
C24 N3 N4 106.07(14) . . ?
C24 N3 Cu1 115.05(12) . . ?
N4 N3 Cu1 138.88(12) . . ?
C7 N7 N8 106.32(15) . . ?
C7 N7 Cu2 117.68(13) . . ?
N8 N7 Cu2 135.86(12) . . ?
C3 N5 N6 105.81(15) . . ?
C3 N5 Cu2 116.85(13) . . ?
N6 N5 Cu2 137.18(13) . . ?
N2 Cu1 N3 79.84(6) . . ?
N2 Cu1 Cl2 101.39(5) . . ?
N3 Cu1 Cl2 138.75(5) . . ?
N2 Cu1 Cl1 142.30(5) . . ?
N3 Cu1 Cl1 101.94(5) . . ?
Cl2 Cu1 Cl1 101.10(2) . . ?
N7 Cu2 N5 76.79(6) . . ?
N7 Cu2 N9 87.43(6) . . ?
N5 Cu2 N9 164.07(6) . . ?
N7 Cu2 Cl3 130.03(5) . . ?
N5 Cu2 Cl3 91.24(5) . . ?
N9 Cu2 Cl3 97.46(5) . . ?
N7 Cu2 Cl4 115.07(5) . . ?
N5 Cu2 Cl4 93.73(5) . . ?
N9 Cu2 Cl4 94.87(5) . . ?
Cl3 Cu2 Cl4 113.98(2) . . ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2154266'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-06-07 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         'C27 H37 Fe N11 S2'
_chemical_formula_sum            'C27 H37 Fe N11 S2'
_chemical_formula_weight         635.64

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.817(4)
_cell_length_b                   21.125(7)
_cell_length_c                   14.003(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.244(5)
_cell_angle_gamma                90
_cell_volume                     3258(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4460
_cell_measurement_theta_min      2.480
_cell_measurement_theta_max      22.652

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25793
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.834
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6763
_reflns_number_gt                4752
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  WinGX
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+1.8075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6763
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0446(3) 0.42377(18) 0.4368(2) 0.0417(9) Uani 1 1 d . . . . .
H1A H -0.099459 0.460134 0.414938 0.063 Uiso 1 1 calc R U . . .
H1B H -0.014914 0.420236 0.511615 0.063 Uiso 1 1 calc R U . . .
H1C H -0.088318 0.385044 0.406049 0.063 Uiso 1 1 calc R U . . .
C2 C -0.0610(3) 0.4689(2) 0.2258(2) 0.0575(11) Uani 1 1 d . . . . .
H2A H -0.119641 0.434186 0.213090 0.086 Uiso 1 1 calc R U . . .
H2B H -0.044665 0.477642 0.163316 0.086 Uiso 1 1 calc R U . . .
H2C H -0.094534 0.506917 0.245904 0.086 Uiso 1 1 calc R U . . .
C3 C 0.0537(3) 0.45078(16) 0.3095(2) 0.0336(7) Uani 1 1 d . . . . .
C4 C 0.1723(2) 0.44984(15) 0.3131(2) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.200022 0.459946 0.259200 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2427(2) 0.43097(12) 0.41240(19) 0.0199(6) Uani 1 1 d . . . . .
C6 C 0.3737(2) 0.42130(12) 0.46171(18) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.4683(2) 0.43074(12) 0.42580(19) 0.0186(6) Uani 1 1 d . . . . .
H7 H 0.462120 0.446060 0.360303 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5727(2) 0.41318(12) 0.50528(19) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.7012(2) 0.41118(14) 0.5107(2) 0.0266(6) Uani 1 1 d . . . . .
H9A H 0.754875 0.426957 0.577655 0.040 Uiso 1 1 calc R U . . .
H9B H 0.709803 0.437805 0.456464 0.040 Uiso 1 1 calc R U . . .
H9C H 0.723279 0.367479 0.501722 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6123(2) 0.37227(13) 0.68555(19) 0.0218(6) Uani 1 1 d . . . . .
H10A H 0.695123 0.362830 0.687414 0.026 Uiso 1 1 calc R U . . .
H10B H 0.577319 0.332555 0.700385 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6199(3) 0.42116(13) 0.76799(19) 0.0256(6) Uani 1 1 d . . . . .
H11A H 0.669980 0.457506 0.762284 0.031 Uiso 1 1 calc R U . . .
H11B H 0.537582 0.437014 0.758064 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8075(3) 0.39349(18) 0.9088(2) 0.0459(9) Uani 1 1 d . . . . .
H12A H 0.836003 0.434208 0.944427 0.055 Uiso 1 1 calc R U . . .
H12B H 0.835603 0.391170 0.850369 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8653(4) 0.3389(2) 0.9833(3) 0.0743(14) Uani 1 1 d . . . . .
H13A H 0.836261 0.340492 1.041286 0.089 Uiso 1 1 calc R U . . .
H13B H 0.954566 0.344281 1.011267 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8338(5) 0.2737(3) 0.9303(4) 0.0966(19) Uani 1 1 d . . . . .
H14A H 0.745649 0.267311 0.905336 0.145 Uiso 1 1 calc R U . . .
H14B H 0.873898 0.240262 0.979486 0.145 Uiso 1 1 calc R U . . .
H14C H 0.861724 0.272029 0.872455 0.145 Uiso 1 1 calc R U . . .
C15 C 0.6241(3) 0.41781(15) 0.9428(2) 0.0337(7) Uani 1 1 d . . . . .
H15A H 0.632958 0.464447 0.945385 0.040 Uiso 1 1 calc R U . . .
H15B H 0.671889 0.401058 1.011724 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4893(3) 0.40098(13) 0.9166(2) 0.0275(6) Uani 1 1 d . . . . .
H16A H 0.469541 0.405007 0.979270 0.033 Uiso 1 1 calc R U . . .
H16B H 0.438528 0.431716 0.865727 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5679(3) 0.27663(15) 1.0370(2) 0.0373(8) Uani 1 1 d . . . . .
H17A H 0.654801 0.278999 1.049035 0.056 Uiso 1 1 calc R U . . .
H17B H 0.550159 0.236318 1.063308 0.056 Uiso 1 1 calc R U . . .
H17C H 0.545441 0.311710 1.072401 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4967(3) 0.28097(14) 0.9248(2) 0.0279(7) Uani 1 1 d . . . . .
C19 C 0.4557(3) 0.23418(14) 0.8530(2) 0.0300(7) Uani 1 1 d . . . . .
H19 H 0.467100 0.189870 0.863728 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3935(2) 0.26511(13) 0.7602(2) 0.0237(6) Uani 1 1 d . . . . .
C21 C 0.3304(2) 0.23924(13) 0.6590(2) 0.0240(6) Uani 1 1 d . . . . .
C22 C 0.3114(3) 0.17649(14) 0.6248(2) 0.0318(7) Uani 1 1 d . . . . .
H22 H 0.338688 0.139256 0.664547 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2445(3) 0.18009(14) 0.5211(2) 0.0312(7) Uani 1 1 d . . . . .
C24 C 0.1957(3) 0.12883(15) 0.4420(3) 0.0434(8) Uani 1 1 d . . . . .
H24A H 0.106940 0.131568 0.412523 0.065 Uiso 1 1 calc R U . . .
H24B H 0.219658 0.087349 0.474388 0.065 Uiso 1 1 calc R U . . .
H24C H 0.228805 0.134210 0.387677 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1647(3) 0.27086(16) 0.3978(2) 0.0396(8) Uani 1 1 d . . . . .
H25A H 0.139360 0.237645 0.345438 0.059 Uiso 1 1 calc R U . . .
H25B H 0.219334 0.300395 0.381837 0.059 Uiso 1 1 calc R U . . .
H25C H 0.093076 0.293752 0.398897 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0373(3) 0.33827(15) 0.6746(2) 0.0323(7) Uani 1 1 d . . . . .
C27 C 0.3428(2) 0.51875(14) 0.73248(19) 0.0233(6) Uani 1 1 d . . . . .
N1 N 0.2789(2) 0.27958(11) 0.58132(17) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.2274(2) 0.24242(11) 0.49722(17) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.3960(2) 0.32814(10) 0.77336(16) 0.0217(5) Uani 1 1 d . . . . .
N4 N 0.4591(2) 0.33711(11) 0.87565(16) 0.0233(5) Uani 1 1 d . . . . .
N5 N 0.6737(2) 0.39260(12) 0.86921(17) 0.0304(6) Uani 1 1 d . . . . .
N6 N 0.53808(19) 0.39443(10) 0.58363(15) 0.0187(5) Uani 1 1 d . . . . .
N7 N 0.41540(18) 0.39935(10) 0.55800(15) 0.0189(5) Uani 1 1 d . . . . .
N8 N 0.17336(19) 0.41990(11) 0.46824(16) 0.0225(5) Uani 1 1 d . . . . .
N9 N 0.0578(2) 0.43253(12) 0.40371(17) 0.0277(6) Uani 1 1 d . . . . .
N10 N 0.1211(2) 0.35955(13) 0.66026(18) 0.0344(6) Uani 1 1 d . . . . .
N11 N 0.3053(2) 0.47104(11) 0.69258(17) 0.0269(5) Uani 1 1 d . . . . .
Fe1 Fe 0.27558(3) 0.38023(2) 0.62728(3) 0.02113(12) Uani 1 1 d . . . . .
S1 S 0.39546(8) 0.58592(4) 0.78812(6) 0.0429(2) Uani 1 1 d . . . . .
S2 S -0.07832(7) 0.30830(5) 0.69615(7) 0.0536(3) 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
C1 N9 1.455(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.486(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N9 1.359(3) . ?
C3 C4 1.383(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 N8 1.342(3) . ?
C5 C6 1.463(4) . ?
C6 N7 1.340(3) . ?
C6 C7 1.397(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 N6 1.362(3) . ?
C8 C9 1.493(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N6 1.455(3) . ?
C10 C11 1.527(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.458(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.474(4) . ?
C12 C13 1.539(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.545(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N5 1.459(4) . ?
C15 C16 1.541(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.459(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.492(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.363(3) . ?
C18 C19 1.368(4) . ?
C19 C20 1.401(4) . ?
C19 H19 0.9500 . ?
C20 N3 1.343(3) . ?
C20 C21 1.448(4) . ?
C21 N1 1.342(3) . ?
C21 C22 1.400(4) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 N2 1.356(4) . ?
C23 C24 1.506(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N2 1.449(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N10 1.170(4) . ?
C26 S2 1.630(3) . ?
C27 N11 1.160(3) . ?
C27 S1 1.630(3) . ?
N1 N2 1.362(3) . ?
N1 Fe1 2.226(2) . ?
N3 N4 1.367(3) . ?
N3 Fe1 2.304(2) . ?
N6 N7 1.365(3) . ?
N7 Fe1 2.235(2) . ?
N8 N9 1.363(3) . ?
N8 Fe1 2.274(2) . ?
N10 Fe1 2.085(3) . ?
N11 Fe1 2.099(3) . ?

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
N9 C1 H1A 109.5 . . ?
N9 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N9 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N9 C3 C4 106.3(2) . . ?
N9 C3 C2 122.7(3) . . ?
C4 C3 C2 131.0(3) . . ?
C3 C4 C5 105.7(2) . . ?
C3 C4 H4 127.1 . . ?
C5 C4 H4 127.1 . . ?
N8 C5 C4 111.2(2) . . ?
N8 C5 C6 117.8(2) . . ?
C4 C5 C6 131.1(2) . . ?
N7 C6 C7 111.2(2) . . ?
N7 C6 C5 117.6(2) . . ?
C7 C6 C5 131.2(2) . . ?
C8 C7 C6 105.6(2) . . ?
C8 C7 H7 127.2 . . ?
C6 C7 H7 127.2 . . ?
N6 C8 C7 106.6(2) . . ?
N6 C8 C9 123.2(2) . . ?
C7 C8 C9 130.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 C11 111.9(2) . . ?
N6 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N6 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N5 C11 C10 109.9(2) . . ?
N5 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N5 C12 C13 113.4(3) . . ?
N5 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N5 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 111.9(3) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 113.1(2) . . ?
N5 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N5 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N4 C16 C15 113.1(2) . . ?
N4 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 107.1(2) . . ?
N4 C18 C17 122.8(3) . . ?
C19 C18 C17 130.1(3) . . ?
C18 C19 C20 105.8(3) . . ?
C18 C19 H19 127.1 . . ?
C20 C19 H19 127.1 . . ?
N3 C20 C19 111.0(2) . . ?
N3 C20 C21 119.1(2) . . ?
C19 C20 C21 130.0(3) . . ?
N1 C21 C22 110.8(2) . . ?
N1 C21 C20 118.4(2) . . ?
C22 C21 C20 130.9(3) . . ?
C23 C22 C21 105.5(3) . . ?
C23 C22 H22 127.2 . . ?
C21 C22 H22 127.2 . . ?
N2 C23 C22 106.9(2) . . ?
N2 C23 C24 122.3(3) . . ?
C22 C23 C24 130.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N10 C26 S2 179.2(3) . . ?
N11 C27 S1 179.8(3) . . ?
C21 N1 N2 105.3(2) . . ?
C21 N1 Fe1 115.00(18) . . ?
N2 N1 Fe1 138.72(18) . . ?
C23 N2 N1 111.5(2) . . ?
C23 N2 C25 128.2(2) . . ?
N1 N2 C25 120.3(2) . . ?
C20 N3 N4 104.9(2) . . ?
C20 N3 Fe1 112.10(17) . . ?
N4 N3 Fe1 142.24(17) . . ?
C18 N4 N3 111.3(2) . . ?
C18 N4 C16 128.1(2) . . ?
N3 N4 C16 120.2(2) . . ?
C11 N5 C15 113.0(2) . . ?
C11 N5 C12 113.0(2) . . ?
C15 N5 C12 112.3(2) . . ?
C8 N6 N7 111.5(2) . . ?
C8 N6 C10 129.3(2) . . ?
N7 N6 C10 119.17(19) . . ?
C6 N7 N6 105.02(19) . . ?
C6 N7 Fe1 116.06(16) . . ?
N6 N7 Fe1 138.91(16) . . ?
C5 N8 N9 104.8(2) . . ?
C5 N8 Fe1 114.52(16) . . ?
N9 N8 Fe1 140.38(16) . . ?
C3 N9 N8 111.9(2) . . ?
C3 N9 C1 127.2(2) . . ?
N8 N9 C1 120.9(2) . . ?
C26 N10 Fe1 169.3(3) . . ?
C27 N11 Fe1 168.1(2) . . ?
N10 Fe1 N11 96.71(10) . . ?
N10 Fe1 N1 88.41(10) . . ?
N11 Fe1 N1 168.85(9) . . ?
N10 Fe1 N7 168.02(9) . . ?
N11 Fe1 N7 89.46(9) . . ?
N1 Fe1 N7 87.36(8) . . ?
N10 Fe1 N8 95.58(9) . . ?
N11 Fe1 N8 92.04(9) . . ?
N1 Fe1 N8 97.33(8) . . ?
N7 Fe1 N8 73.88(8) . . ?
N10 Fe1 N3 90.67(9) . . ?
N11 Fe1 N3 95.60(9) . . ?
N1 Fe1 N3 74.37(8) . . ?
N7 Fe1 N3 98.97(8) . . ?
N8 Fe1 N3 169.51(8) . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2154264'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-06-07 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         'C26 H42 N9 Ni O2, 2(Cl O4)'
_chemical_formula_sum            'C26 H42 Cl2 N9 Ni O10'
_chemical_formula_weight         770.29

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.909(2)
_cell_length_b                   21.821(5)
_cell_length_c                   14.531(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.616(3)
_cell_angle_gamma                90
_cell_volume                     3420.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.344
_cell_measurement_theta_max      26.751

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4779
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28750
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.697
_diffrn_reflns_theta_max         26.874
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7293
_reflns_number_gt                6342
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+4.2911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7293
_refine_ls_number_parameters     524
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3595(2) 0.51381(13) 0.9504(2) 0.0325(6) Uani 1 1 d . . . A 1
H1A H 0.399305 0.474383 0.967869 0.049 Uiso 1 1 calc R U . A 1
H1B H 0.363403 0.539859 1.005675 0.049 Uiso 1 1 calc R U . A 1
H1C H 0.402593 0.534036 0.904224 0.049 Uiso 1 1 calc R U . A 1
C2 C 0.1415(3) 0.59581(15) 0.9783(2) 0.0443(8) Uani 1 1 d . . . A 1
H2A H 0.176598 0.585498 1.042498 0.066 Uiso 1 1 calc R U . A 1
H2B H 0.059257 0.614123 0.977391 0.066 Uiso 1 1 calc R U . A 1
H2C H 0.195870 0.625100 0.953082 0.066 Uiso 1 1 calc R U . A 1
C3 C 0.1302(2) 0.53878(12) 0.92013(19) 0.0279(5) Uani 1 1 d . . . A 1
C4 C 0.0281(2) 0.51151(12) 0.86834(19) 0.0285(5) Uani 1 1 d . . . A 1
H4 H -0.055429 0.525204 0.861046 0.034 Uiso 1 1 calc R U . A 1
C5 C 0.0742(2) 0.45931(11) 0.82885(16) 0.0197(4) Uani 1 1 d . . . A 1
C6 C 0.0150(2) 0.41100(10) 0.76897(16) 0.0189(4) Uani 1 1 d . . . A 1
C7 C -0.1096(2) 0.39786(12) 0.73642(17) 0.0240(5) Uani 1 1 d . . . A 1
H7 H -0.180246 0.420980 0.746347 0.029 Uiso 1 1 calc R U . A 1
C8 C -0.1076(2) 0.34387(11) 0.68665(17) 0.0228(5) Uani 1 1 d . . . A 1
C9 C -0.2116(2) 0.30723(14) 0.6352(2) 0.0337(6) Uani 1 1 d . . . A 1
H9A H -0.202424 0.305140 0.569244 0.051 Uiso 1 1 calc R U . A 1
H9B H -0.290710 0.326792 0.641637 0.051 Uiso 1 1 calc R U . A 1
H9C H -0.209802 0.265708 0.661109 0.051 Uiso 1 1 calc R U . A 1
C10 C 0.0591(2) 0.26949(11) 0.65817(16) 0.0229(5) Uani 1 1 d . . . A 1
H10A H 0.146419 0.274482 0.648350 0.028 Uiso 1 1 calc R U . A 1
H10B H 0.009539 0.258450 0.597702 0.028 Uiso 1 1 calc R U . A 1
C11 C 0.0508(2) 0.21768(11) 0.72813(18) 0.0261(5) Uani 1 1 d . . . A 1
H11A H -0.027974 0.221889 0.753656 0.031 Uiso 1 1 calc R U . A 1
H11B H 0.048404 0.178007 0.694872 0.031 Uiso 1 1 calc R U . A 1
C12 C 0.1127(2) 0.18964(11) 0.89109(17) 0.0223(5) Uani 1 1 d . . . A 1
H12A H 0.048939 0.217059 0.910477 0.027 Uiso 1 1 calc R U . A 1
H12B H 0.184232 0.189604 0.941842 0.027 Uiso 1 1 calc R U . A 1
C13 C 0.0595(3) 0.12466(11) 0.88181(19) 0.0275(5) Uani 1 1 d . . . A 1
H13A H -0.014000 0.123999 0.832712 0.033 Uiso 1 1 calc R U . A 1
H13B H 0.122168 0.096397 0.862905 0.033 Uiso 1 1 calc R U . A 1
C14 C 0.0224(3) 0.10287(14) 0.9732(2) 0.0325(6) Uani 1 1 d . . . A 1
H14A H 0.094964 0.103800 1.021931 0.049 Uiso 1 1 calc R U . A 1
H14B H -0.009456 0.060888 0.965819 0.049 Uiso 1 1 calc R U . A 1
H14C H -0.042062 0.129867 0.990669 0.049 Uiso 1 1 calc R U . A 1
C15 C 0.2646(2) 0.18211(11) 0.78241(19) 0.0262(5) Uani 1 1 d . . . A 1
H15A H 0.244121 0.166550 0.717941 0.031 Uiso 1 1 calc R U . A 1
H15B H 0.278990 0.146109 0.824097 0.031 Uiso 1 1 calc R U . A 1
C16 C 0.3855(2) 0.21868(11) 0.78978(17) 0.0224(5) Uani 1 1 d . . . A 1
H16A H 0.392897 0.244647 0.846210 0.027 Uiso 1 1 calc R U . A 1
H16B H 0.455904 0.189595 0.797945 0.027 Uiso 1 1 calc R U . A 1
C17 C 0.5073(3) 0.18248(12) 0.6210(2) 0.0337(6) Uani 1 1 d . . . A 1
H17A H 0.577697 0.176342 0.670611 0.051 Uiso 1 1 calc R U . A 1
H17B H 0.536454 0.181317 0.560446 0.051 Uiso 1 1 calc R U . A 1
H17C H 0.446159 0.149918 0.623865 0.051 Uiso 1 1 calc R U . A 1
C18 C 0.4490(2) 0.24329(11) 0.63350(18) 0.0230(5) Uani 1 1 d . . . A 1
C19 C 0.4407(2) 0.29486(11) 0.57766(17) 0.0234(5) Uani 1 1 d . . . A 1
H19 H 0.468771 0.299216 0.519203 0.028 Uiso 1 1 calc R U . A 1
C20 C 0.3823(2) 0.33931(11) 0.62531(16) 0.0192(4) Uani 1 1 d . . . A 1
C21 C 0.3533(2) 0.40342(11) 0.60489(16) 0.0194(4) Uani 1 1 d . . . A 1
C22 C 0.3639(2) 0.43970(11) 0.52693(17) 0.0235(5) Uani 1 1 d . . . A 1
H22 H 0.392339 0.427482 0.471033 0.028 Uiso 1 1 calc R U . A 1
C23 C 0.3238(2) 0.49741(11) 0.54935(17) 0.0229(5) Uani 1 1 d . . . A 1
C24 C 0.3139(3) 0.55534(12) 0.4933(2) 0.0311(6) Uani 1 1 d . . . A 1
H24A H 0.226337 0.564894 0.472664 0.047 Uiso 1 1 calc R U . A 1
H24B H 0.356180 0.549982 0.438913 0.047 Uiso 1 1 calc R U . A 1
H24C H 0.352753 0.589025 0.531720 0.047 Uiso 1 1 calc R U . A 1
C25 C 0.2499(3) 0.54323(12) 0.69057(19) 0.0281(5) Uani 1 1 d . . . A 1
H25A H 0.244084 0.581218 0.654195 0.042 Uiso 1 1 calc R U . A 1
H25B H 0.309395 0.548712 0.747539 0.042 Uiso 1 1 calc R U . A 1
H25C H 0.168278 0.533162 0.706944 0.042 Uiso 1 1 calc R U . A 1
C26 C 0.1995(3) 0.33529(13) 0.97214(19) 0.0331(6) Uani 1 1 d . . . A 1
H26A H 0.234198 0.373743 0.999496 0.050 Uiso 1 1 calc R U . A 1
H26B H 0.213076 0.302602 1.018803 0.050 Uiso 1 1 calc R U . A 1
H26C H 0.110334 0.340328 0.951543 0.050 Uiso 1 1 calc R U . A 1
N1 N 0.23027(19) 0.50361(9) 0.91075(14) 0.0220(4) Uani 1 1 d . . . A 1
N2 N 0.19745(17) 0.45440(9) 0.85468(13) 0.0188(4) Uani 1 1 d . . . A 1
N3 N 0.09061(18) 0.36831(9) 0.74104(13) 0.0180(4) Uani 1 1 d . . . A 1
N4 N 0.01380(18) 0.32742(9) 0.69060(13) 0.0194(4) Uani 1 1 d . . . A 1
N5 N 0.15443(18) 0.21651(9) 0.80624(14) 0.0201(4) Uani 1 1 d . . . A 1
N6 N 0.39567(18) 0.25765(9) 0.70993(14) 0.0198(4) Uani 1 1 d . . . A 1
N7 N 0.35397(17) 0.31666(9) 0.70551(13) 0.0186(4) Uani 1 1 d . . . A 1
N8 N 0.30943(17) 0.43583(9) 0.67137(13) 0.0184(4) Uani 1 1 d . . . A 1
N9 N 0.29121(17) 0.49358(9) 0.63560(14) 0.0201(4) Uani 1 1 d . . . A 1
Ni1 Ni 0.28020(2) 0.38266(2) 0.78893(2) 0.01551(10) Uani 1 1 d . . . A 1
O1 O 0.5515(9) 0.5656(5) 0.7008(8) 0.048(2) Uani 0.5 1 d D . P B 1
O2 O 0.6860(12) 0.5461(6) 0.8522(6) 0.088(4) Uani 0.5 1 d D . P B 1
O3 O 0.5955(9) 0.4645(4) 0.7379(5) 0.0416(17) Uani 0.5 1 d D . P B 1
O4 O 0.7392(7) 0.5322(3) 0.7122(5) 0.044(2) Uani 0.5 1 d D . P B 1
O5 O 0.6520(6) 0.3073(3) 0.8288(4) 0.0379(12) Uiso 0.5 1 d D . P C 1
O6 O 0.6418(6) 0.2228(5) 0.9367(4) 0.075(3) Uani 0.5 1 d D . P C 1
O7 O 0.7379(9) 0.2128(3) 0.8091(3) 0.059(2) Uani 0.5 1 d D . P C 1
O8 O 0.8297(16) 0.2671(12) 0.931(2) 0.049(4) Uani 0.5 1 d D . P C 1
O9 O 0.46203(16) 0.39579(9) 0.85701(12) 0.0223(3) Uiso 1 1 d D . . A 1
O10 O 0.25946(15) 0.31943(7) 0.89371(11) 0.0200(3) Uiso 1 1 d . . . A 1
Cl1 Cl 0.6393(4) 0.5267(2) 0.7580(4) 0.0239(8) Uani 0.5 1 d D . P B 1
Cl2 Cl 0.7111(7) 0.2530(4) 0.8793(5) 0.0376(19) Uani 0.5 1 d D . P C 1
Cl1' Cl 0.6363(6) 0.5270(3) 0.7693(4) 0.0511(17) Uani 0.5 1 d D . P D 2
O3' O 0.6211(9) 0.4624(4) 0.7790(8) 0.089(4) Uani 0.5 1 d D . P D 2
O1' O 0.5380(11) 0.5616(6) 0.7295(12) 0.115(6) Uani 0.5 1 d D . P D 2
O2' O 0.635(3) 0.5458(7) 0.8541(9) 0.244(14) Uani 0.5 1 d D . P D 2
O4' O 0.7518(8) 0.5344(5) 0.7379(11) 0.137(7) Uani 0.5 1 d D . P D 2
Cl2' Cl 0.7184(7) 0.2590(4) 0.8812(4) 0.0264(11) Uani 0.5 1 d D . P E 2
O5' O 0.7013(14) 0.2015(4) 0.8498(18) 0.273(13) Uani 0.5 1 d D . P E 2
O7' O 0.6421(9) 0.2696(9) 0.9485(7) 0.175(8) Uani 0.5 1 d D . P E 2
O8' O 0.8409(15) 0.2759(11) 0.920(2) 0.049(5) Uani 0.5 1 d D . P E 2
O6' O 0.6575(14) 0.3010(8) 0.8248(14) 0.196(8) Uani 0.5 1 d D . P E 2
H61 H 0.500(3) 0.4169(12) 0.8193(17) 0.028(7) Uiso 1 1 d D . . . .
H60 H 0.503(3) 0.3612(18) 0.858(2) 0.050(10) Uiso 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
C1 N1 1.458(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.499(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.358(3) . ?
C3 C4 1.382(4) . ?
C4 C5 1.402(3) . ?
C4 H4 0.9500 . ?
C5 N2 1.345(3) . ?
C5 C6 1.455(3) . ?
C6 N3 1.347(3) . ?
C6 C7 1.400(3) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 N4 1.365(3) . ?
C8 C9 1.493(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N4 1.461(3) . ?
C10 C11 1.532(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.477(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.496(3) . ?
C12 C13 1.531(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N5 1.501(3) . ?
C15 C16 1.531(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N6 1.456(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.495(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N6 1.365(3) . ?
C18 C19 1.382(4) . ?
C19 C20 1.399(3) . ?
C19 H19 0.9500 . ?
C20 N7 1.344(3) . ?
C20 C21 1.455(3) . ?
C21 N8 1.342(3) . ?
C21 C22 1.401(3) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 N9 1.356(3) . ?
C23 C24 1.499(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N9 1.457(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O10 1.439(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 N2 1.363(3) . ?
N2 Ni1 2.1064(19) . ?
N3 N4 1.361(3) . ?
N3 Ni1 2.1044(19) . ?
N6 N7 1.364(3) . ?
N7 Ni1 2.1175(19) . ?
N8 N9 1.366(3) . ?
N8 Ni1 2.1282(19) . ?
Ni1 O10 2.0920(16) . ?
Ni1 O9 2.0995(18) . ?
O1 Cl1 1.446(9) . ?
O2 Cl1 1.450(7) . ?
O3 Cl1 1.454(9) . ?
O4 Cl1 1.365(7) . ?
O5 Cl2 1.490(9) . ?
O6 Cl2 1.375(9) . ?
O7 Cl2 1.408(9) . ?
O8 Cl2 1.429(14) . ?
O9 H61 0.869(17) . ?
O9 H60 0.88(4) . ?
Cl1' O2' 1.300(12) . ?
Cl1' O1' 1.366(11) . ?
Cl1' O4' 1.411(10) . ?
Cl1' O3' 1.430(9) . ?
Cl2' O6' 1.337(12) . ?
Cl2' O5' 1.338(11) . ?
Cl2' O7' 1.395(9) . ?
Cl2' O8' 1.418(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 107.2(2) . . ?
N1 C3 C2 121.8(2) . . ?
C4 C3 C2 131.0(2) . . ?
C3 C4 C5 105.3(2) . . ?
C3 C4 H4 127.4 . . ?
C5 C4 H4 127.4 . . ?
N2 C5 C4 110.8(2) . . ?
N2 C5 C6 116.4(2) . . ?
C4 C5 C6 132.8(2) . . ?
N3 C6 C7 111.3(2) . . ?
N3 C6 C5 116.4(2) . . ?
C7 C6 C5 132.2(2) . . ?
C8 C7 C6 105.1(2) . . ?
C8 C7 H7 127.5 . . ?
C6 C7 H7 127.5 . . ?
N4 C8 C7 107.0(2) . . ?
N4 C8 C9 122.7(2) . . ?
C7 C8 C9 130.3(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 111.6(2) . . ?
N4 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N4 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N5 C11 C10 114.08(19) . . ?
N5 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N5 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N5 C12 C13 116.7(2) . . ?
N5 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
N5 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 C12 111.1(2) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 115.7(2) . . ?
N5 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
N5 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N6 C16 C15 114.6(2) . . ?
N6 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
N6 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 C19 107.0(2) . . ?
N6 C18 C17 122.9(2) . . ?
C19 C18 C17 130.0(2) . . ?
C18 C19 C20 105.6(2) . . ?
C18 C19 H19 127.2 . . ?
C20 C19 H19 127.2 . . ?
N7 C20 C19 110.8(2) . . ?
N7 C20 C21 117.3(2) . . ?
C19 C20 C21 131.8(2) . . ?
N8 C21 C22 111.5(2) . . ?
N8 C21 C20 116.8(2) . . ?
C22 C21 C20 131.8(2) . . ?
C23 C22 C21 104.8(2) . . ?
C23 C22 H22 127.6 . . ?
C21 C22 H22 127.6 . . ?
N9 C23 C22 107.3(2) . . ?
N9 C23 C24 123.1(2) . . ?
C22 C23 C24 129.6(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 H25A 109.5 . . ?
N9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O10 C26 H26A 109.5 . . ?
O10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 N1 N2 111.24(19) . . ?
C3 N1 C1 128.2(2) . . ?
N2 N1 C1 120.6(2) . . ?
C5 N2 N1 105.43(18) . . ?
C5 N2 Ni1 114.27(15) . . ?
N1 N2 Ni1 139.87(15) . . ?
C6 N3 N4 105.08(18) . . ?
C6 N3 Ni1 114.44(15) . . ?
N4 N3 Ni1 140.45(15) . . ?
N3 N4 C8 111.44(19) . . ?
N3 N4 C10 122.03(19) . . ?
C8 N4 C10 125.9(2) . . ?
C11 N5 C12 110.34(19) . . ?
C11 N5 C15 112.2(2) . . ?
C12 N5 C15 110.30(18) . . ?
N7 N6 C18 110.98(19) . . ?
N7 N6 C16 121.60(19) . . ?
C18 N6 C16 127.4(2) . . ?
C20 N7 N6 105.65(18) . . ?
C20 N7 Ni1 113.75(15) . . ?
N6 N7 Ni1 140.16(15) . . ?
C21 N8 N9 105.04(18) . . ?
C21 N8 Ni1 113.76(15) . . ?
N9 N8 Ni1 141.03(15) . . ?
C23 N9 N8 111.42(19) . . ?
C23 N9 C25 127.3(2) . . ?
N8 N9 C25 121.10(19) . . ?
O10 Ni1 O9 86.83(7) . . ?
O10 Ni1 N3 86.24(7) . . ?
O9 Ni1 N3 171.31(7) . . ?
O10 Ni1 N2 93.42(7) . . ?
O9 Ni1 N2 97.10(7) . . ?
N3 Ni1 N2 78.10(7) . . ?
O10 Ni1 N7 93.44(7) . . ?
O9 Ni1 N7 87.09(7) . . ?
N3 Ni1 N7 98.54(7) . . ?
N2 Ni1 N7 172.15(7) . . ?
O10 Ni1 N8 171.62(7) . . ?
O9 Ni1 N8 93.39(7) . . ?
N3 Ni1 N8 94.23(7) . . ?
N2 Ni1 N8 94.87(8) . . ?
N7 Ni1 N8 78.22(8) . . ?
Ni1 O9 H61 106.5(19) . . ?
Ni1 O9 H60 110(2) . . ?
H61 O9 H60 100(3) . . ?
C26 O10 Ni1 121.97(15) . . ?
O4 Cl1 O1 100.2(6) . . ?
O4 Cl1 O2 104.0(7) . . ?
O1 Cl1 O2 118.7(8) . . ?
O4 Cl1 O3 104.2(6) . . ?
O1 Cl1 O3 105.3(6) . . ?
O2 Cl1 O3 121.3(7) . . ?
O6 Cl2 O7 109.5(9) . . ?
O6 Cl2 O8 108.8(14) . . ?
O7 Cl2 O8 104.2(12) . . ?
O6 Cl2 O5 116.3(6) . . ?
O7 Cl2 O5 105.1(6) . . ?
O8 Cl2 O5 112.2(14) . . ?
O2' Cl1' O1' 96.4(12) . . ?
O2' Cl1' O4' 113.8(14) . . ?
O1' Cl1' O4' 118.8(9) . . ?
O2' Cl1' O3' 101.5(10) . . ?
O1' Cl1' O3' 119.4(9) . . ?
O4' Cl1' O3' 105.5(7) . . ?
O6' Cl2' O5' 113.7(13) . . ?
O6' Cl2' O7' 91.3(11) . . ?
O5' Cl2' O7' 109.1(14) . . ?
O6' Cl2' O8' 114.5(16) . . ?
O5' Cl2' O8' 116.9(11) . . ?
O7' Cl2' O8' 107.9(13) . . ?

_refine_diff_density_max         1.121
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2154265'
loop_
_audit_author_name
_audit_author_address
'Charalampos Moiras'
;University of Glasgow
United Kingdom
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2022-06-07 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         'C26 H43 Co N9 O2, 0.5(Cl2 O8), Cl O4'
_chemical_formula_sum            'C26 H43 Cl2 Co N9 O10'
_chemical_formula_weight         771.52

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.900(3)
_cell_length_b                   21.782(5)
_cell_length_c                   14.480(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.704(3)
_cell_angle_gamma                90
_cell_volume                     3398.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7917
_cell_measurement_theta_min      2.350
_cell_measurement_theta_max      26.001

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33069
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         26.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7054
_reflns_number_gt                5598
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  WinGX
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0645P)²+6.2253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7054
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7521(3) 0.54190(15) 0.3103(2) 0.0293(7) Uani 1 1 d . . . A 1
H1A H 0.754041 0.580384 0.345530 0.044 Uiso 1 1 calc R U . A 1
H1B H 0.695444 0.546215 0.251263 0.044 Uiso 1 1 calc R U . A 1
H1C H 0.835646 0.532397 0.297231 0.044 Uiso 1 1 calc R U . A 1
C2 C 0.6866(3) 0.55393(17) 0.5072(3) 0.0344(8) Uani 1 1 d . . . A 1
H2A H 0.774314 0.563161 0.528465 0.052 Uiso 1 1 calc R U . A 1
H2B H 0.643656 0.548751 0.561469 0.052 Uiso 1 1 calc R U . A 1
H2C H 0.648557 0.587809 0.468487 0.052 Uiso 1 1 calc R U . A 1
C3 C 0.6763(3) 0.49626(15) 0.4512(2) 0.0249(7) Uani 1 1 d . . . A 1
C4 C 0.6359(3) 0.43881(15) 0.4728(2) 0.0247(7) Uani 1 1 d . . . A 1
H4 H 0.607080 0.426558 0.528755 0.030 Uiso 1 1 calc R U . A 1
C5 C 0.6461(3) 0.40250(15) 0.3951(2) 0.0201(6) Uani 1 1 d . . . A 1
C6 C 0.6172(3) 0.33845(14) 0.3755(2) 0.0191(6) Uani 1 1 d . . . A 1
C7 C 0.5584(3) 0.29463(15) 0.4235(2) 0.0243(7) Uani 1 1 d . . . A 1
H7 H 0.529289 0.299712 0.481623 0.029 Uiso 1 1 calc R U . A 1
C8 C 0.5511(3) 0.24252(15) 0.3695(2) 0.0237(7) Uani 1 1 d . . . A 1
C9 C 0.4936(3) 0.18189(16) 0.3828(3) 0.0337(8) Uani 1 1 d . . . A 1
H9A H 0.460622 0.181815 0.442135 0.051 Uiso 1 1 calc R U . A 1
H9B H 0.556296 0.149555 0.383808 0.051 Uiso 1 1 calc R U . A 1
H9C H 0.425965 0.174358 0.331301 0.051 Uiso 1 1 calc R U . A 1
C10 C 0.6176(3) 0.21620(14) 0.2141(2) 0.0242(7) Uani 1 1 d . . . A 1
H10A H 0.608909 0.241370 0.156575 0.029 Uiso 1 1 calc R U . A 1
H10B H 0.548718 0.186124 0.206816 0.029 Uiso 1 1 calc R U . A 1
C11 C 0.7405(3) 0.18118(15) 0.2232(3) 0.0306(8) Uani 1 1 d . . . A 1
H11A H 0.763360 0.168116 0.289009 0.037 Uiso 1 1 calc R U . A 1
H11B H 0.727441 0.143560 0.184550 0.037 Uiso 1 1 calc R U . A 1
C12 C 0.9761(3) 0.10168(18) 0.0275(2) 0.0334(8) Uani 1 1 d . . . A 1
H12A H 0.902917 0.101924 -0.021066 0.050 Uiso 1 1 calc R U . A 1
H12B H 1.009468 0.059901 0.035040 0.050 Uiso 1 1 calc R U . A 1
H12C H 1.039431 0.129180 0.009177 0.050 Uiso 1 1 calc R U . A 1
C13 C 0.9397(3) 0.12347(15) 0.1193(2) 0.0278(7) Uani 1 1 d . . . A 1
H13A H 1.013543 0.123111 0.168400 0.033 Uiso 1 1 calc R U . A 1
H13B H 0.877389 0.095049 0.138688 0.033 Uiso 1 1 calc R U . A 1
C14 C 0.8858(3) 0.18821(15) 0.1096(2) 0.0225(6) Uani 1 1 d . . . A 1
H14A H 0.948361 0.215527 0.088090 0.027 Uiso 1 1 calc R U . A 1
H14B H 0.812616 0.187586 0.059933 0.027 Uiso 1 1 calc R U . A 1
C15 C 0.9540(3) 0.21893(15) 0.2708(2) 0.0265(7) Uani 1 1 d . . . A 1
H15A H 1.030926 0.223579 0.242798 0.032 Uiso 1 1 calc R U . A 1
H15B H 0.959757 0.179601 0.305409 0.032 Uiso 1 1 calc R U . A 1
C16 C 0.9469(3) 0.27130(15) 0.3397(2) 0.0245(7) Uani 1 1 d . . . A 1
H16A H 0.859708 0.276464 0.349980 0.029 Uiso 1 1 calc R U . A 1
H16B H 0.997080 0.260620 0.400342 0.029 Uiso 1 1 calc R U . A 1
C17 C 1.1117(3) 0.34623(15) 0.3098(2) 0.0237(7) Uani 1 1 d . . . A 1
C18 C 1.2167(3) 0.31035(18) 0.3614(3) 0.0360(8) Uani 1 1 d . . . A 1
H18A H 1.207775 0.308216 0.427675 0.054 Uiso 1 1 calc R U . A 1
H18B H 1.295323 0.330497 0.354896 0.054 Uiso 1 1 calc R U . A 1
H18C H 1.216056 0.268739 0.335609 0.054 Uiso 1 1 calc R U . A 1
C19 C 1.1118(3) 0.40005(16) 0.2607(2) 0.0251(7) Uani 1 1 d . . . A 1
H19 H 1.181897 0.423753 0.250968 0.030 Uiso 1 1 calc R U . A 1
C20 C 0.9875(3) 0.41264(14) 0.2281(2) 0.0197(6) Uani 1 1 d . . . A 1
C21 C 0.9279(3) 0.46092(14) 0.1683(2) 0.0207(6) Uani 1 1 d . . . A 1
C22 C 0.9733(3) 0.51333(16) 0.1304(2) 0.0300(7) Uani 1 1 d . . . A 1
H22 H 1.056821 0.527327 0.138585 0.036 Uiso 1 1 calc R U . A 1
C23 C 0.8723(3) 0.54050(15) 0.0787(2) 0.0295(7) Uani 1 1 d . . . A 1
C24 C 0.8609(4) 0.59820(19) 0.0206(3) 0.0487(11) Uani 1 1 d . . . A 1
H24A H 0.824226 0.588253 -0.043722 0.073 Uiso 1 1 calc R U . A 1
H24B H 0.943326 0.616187 0.020793 0.073 Uiso 1 1 calc R U . A 1
H24C H 0.807633 0.627679 0.046829 0.073 Uiso 1 1 calc R U . A 1
C25 C 0.6438(3) 0.51503(18) 0.0453(3) 0.0414(10) Uani 1 1 d . . . A 1
H25A H 0.597208 0.531212 0.092742 0.062 Uiso 1 1 calc R U . A 1
H25B H 0.607498 0.475888 0.021594 0.062 Uiso 1 1 calc R U . A 1
H25C H 0.640103 0.544416 -0.006304 0.062 Uiso 1 1 calc R U . A 1
C26 C 0.8048(3) 0.33246(16) 0.0277(2) 0.0318(8) Uani 1 1 d . . . A 1
H26A H 0.771001 0.370815 -0.001043 0.048 Uiso 1 1 calc R U . A 1
H26B H 0.791915 0.299274 -0.018429 0.048 Uiso 1 1 calc R U . A 1
H26C H 0.893811 0.337406 0.049535 0.048 Uiso 1 1 calc R U . A 1
N1 N 0.6908(2) 0.43509(11) 0.32895(17) 0.0196(5) Uani 1 1 d . . . A 1
N2 N 0.7092(2) 0.49252(12) 0.36486(18) 0.0215(5) Uani 1 1 d . . . A 1
N3 N 0.6465(2) 0.31504(11) 0.29569(18) 0.0194(5) Uani 1 1 d . . . A 1
N4 N 0.6051(2) 0.25609(11) 0.29273(18) 0.0202(5) Uani 1 1 d . . . A 1
N5 N 0.8474(2) 0.21590(12) 0.19493(18) 0.0213(5) Uani 1 1 d . . . A 1
N6 N 0.9914(2) 0.32876(12) 0.30655(17) 0.0200(5) Uani 1 1 d . . . A 1
N7 N 0.9138(2) 0.36937(11) 0.25582(17) 0.0182(5) Uani 1 1 d . . . A 1
N8 N 0.8050(2) 0.45575(12) 0.14156(17) 0.0205(5) Uani 1 1 d . . . A 1
N9 N 0.7729(2) 0.50546(12) 0.08673(18) 0.0243(6) Uani 1 1 d . . . A 1
Cl1A Cl 0.2816(7) 0.2525(5) 0.1176(6) 0.054(2) Uani 0.5 1 d . . P B 1
Cl2A Cl 0.3631(7) 0.5288(4) 0.2415(5) 0.0291(9) Uani 0.5 1 d . . P C 1
O1A O 0.2611(12) 0.2086(4) 0.1928(6) 0.052(2) Uani 0.5 1 d . . P B 1
O2A O 0.1689(13) 0.2658(10) 0.0845(15) 0.056(5) Uani 0.5 1 d . . P B 1
O3A O 0.3603(6) 0.2390(3) 0.0533(5) 0.0572(16) Uiso 0.5 1 d . . P B 1
O4A O 0.3379(8) 0.3104(4) 0.1623(6) 0.051(2) Uiso 0.5 1 d . . P B 1
O5 O 0.74270(19) 0.31767(10) 0.10544(15) 0.0203(4) Uani 1 1 d . . . A 1
O6A O 0.4601(12) 0.5640(6) 0.2699(9) 0.086(5) Uani 0.5 1 d . . P C 1
O7A O 0.3202(9) 0.5508(3) 0.1408(4) 0.075(3) Uani 0.5 1 d . . P C 1
O8A O 0.2582(4) 0.53214(19) 0.2830(4) 0.0303(11) Uani 0.5 1 d . . P C 1
O9A O 0.3797(10) 0.4634(5) 0.2185(11) 0.094(5) Uani 0.5 1 d . . P C 1
O10 O 0.5368(2) 0.39388(12) 0.14056(16) 0.0235(5) Uani 1 1 d . . . A 1
Co1 Co 0.72111(3) 0.38241(2) 0.20999(3) 0.01627(12) Uani 1 1 d . . . A 1
Cl1B Cl 0.2864(4) 0.2523(3) 0.1221(5) 0.0226(13) Uani 0.5 1 d . . P D 2
O1B O 0.279(3) 0.2130(11) 0.1925(18) 0.171(9) Uiso 0.5 1 d . . P D 2
O2B O 0.1614(17) 0.2694(9) 0.0615(15) 0.048(4) Uani 0.5 1 d . . P D 2
O3B O 0.3524(5) 0.2045(3) 0.0743(4) 0.0473(14) Uiso 0.5 1 d . . P D 2
O4B O 0.3597(9) 0.2958(5) 0.1726(7) 0.070(3) Uiso 0.5 1 d . . P D 2
Cl2B Cl 0.3788(9) 0.5240(5) 0.2291(7) 0.050(2) Uani 0.5 1 d . . P . .
O8B O 0.4805(10) 0.5267(5) 0.1769(8) 0.116(3) Uiso 0.5 1 d . . P C .
O7B O 0.2775(11) 0.5439(5) 0.1881(9) 0.107(3) Uiso 0.5 1 d . . P C .
O9B O 0.4015(11) 0.4632(7) 0.2651(8) 0.059(3) Uani 0.5 1 d . . P C .
O6B O 0.4464(13) 0.5636(6) 0.3104(7) 0.054(3) Uani 0.5 1 d . . P C .
H10 H 0.494(4) 0.365(2) 0.138(3) 0.033(11) Uiso 1 1 d . . . E 1
H11 H 0.500(4) 0.422(2) 0.162(3) 0.050(14) Uiso 1 1 d . . . F 1
H12 H 0.781(4) 0.288(2) 0.133(3) 0.053(14) Uiso 1 1 d . . . G 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.453(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.490(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N2 1.355(4) . ?
C3 C4 1.378(5) . ?
C4 C5 1.394(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.341(4) . ?
C5 C6 1.449(4) . ?
C6 N3 1.346(4) . ?
C6 C7 1.392(4) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 N4 1.366(4) . ?
C8 C9 1.487(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N4 1.455(4) . ?
C10 C11 1.530(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.497(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.521(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N5 1.491(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N5 1.475(4) . ?
C15 C16 1.525(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N6 1.450(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N6 1.360(4) . ?
C17 C19 1.371(5) . ?
C17 C18 1.490(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 N7 1.339(4) . ?
C20 C21 1.452(4) . ?
C21 N8 1.342(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.369(5) . ?
C22 H22 0.9500 . ?
C23 N9 1.345(4) . ?
C23 C24 1.507(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N9 1.458(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O5 1.435(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 N2 1.358(3) . ?
N1 Co1 2.137(3) . ?
N3 N4 1.360(3) . ?
N3 Co1 2.159(2) . ?
N6 N7 1.360(3) . ?
N7 Co1 2.123(2) . ?
N8 N9 1.357(3) . ?
N8 Co1 2.155(3) . ?
Cl1A O2A 1.282(18) . ?
Cl1A O3A 1.390(11) . ?
Cl1A O1A 1.490(15) . ?
Cl1A O4A 1.505(13) . ?
Cl2A O7B 1.166(16) . ?
Cl2A O6A 1.320(14) . ?
Cl2A O8A 1.371(10) . ?
Cl2A O6B 1.456(14) . ?
Cl2A O9A 1.480(14) . ?
Cl2A O9B 1.513(16) . ?
Cl2A O7A 1.539(9) . ?
Cl2A O8B 1.697(14) . ?
O5 Co1 2.108(2) . ?
O5 H12 0.84(5) . ?
O6A O6B 0.628(17) . ?
O6A Cl2B 1.317(15) . ?
O6A O8B 1.615(17) . ?
O7A O7B 0.897(12) . ?
O7A Cl2B 1.461(12) . ?
O8A O7B 1.444(13) . ?
O8A Cl2B 1.637(11) . ?
O9A O9B 0.681(19) . ?
O9A Cl2B 1.329(16) . ?
O10 Co1 2.121(2) . ?
O10 H10 0.79(4) . ?
O10 H11 0.81(5) . ?
Cl1B O1B 1.34(3) . ?
Cl1B O4B 1.375(13) . ?
Cl1B O3B 1.495(9) . ?
Cl1B O2B 1.55(2) . ?
Cl2B O7B 1.249(13) . ?
Cl2B O9B 1.431(17) . ?
Cl2B O8B 1.434(15) . ?
Cl2B O6B 1.553(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 107.0(3) . . ?
N2 C3 C2 123.0(3) . . ?
C4 C3 C2 130.0(3) . . ?
C3 C4 C5 105.3(3) . . ?
C3 C4 H4 127.3 . . ?
C5 C4 H4 127.3 . . ?
N1 C5 C4 111.0(3) . . ?
N1 C5 C6 117.5(3) . . ?
C4 C5 C6 131.5(3) . . ?
N3 C6 C7 110.8(3) . . ?
N3 C6 C5 117.4(3) . . ?
C7 C6 C5 131.8(3) . . ?
C8 C7 C6 105.9(3) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
N4 C8 C7 106.8(3) . . ?
N4 C8 C9 122.7(3) . . ?
C7 C8 C9 130.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 114.6(3) . . ?
N4 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N4 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N5 C11 C10 115.6(3) . . ?
N5 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
N5 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C13 C14 110.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N5 C14 C13 116.7(3) . . ?
N5 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
N5 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
N5 C15 C16 114.1(3) . . ?
N5 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N5 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N6 C16 C15 112.1(3) . . ?
N6 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N6 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N6 C17 C19 107.3(3) . . ?
N6 C17 C18 122.3(3) . . ?
C19 C17 C18 130.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 105.5(3) . . ?
C17 C19 H19 127.3 . . ?
C20 C19 H19 127.3 . . ?
N7 C20 C19 110.9(3) . . ?
N7 C20 C21 117.0(3) . . ?
C19 C20 C21 132.0(3) . . ?
N8 C21 C22 110.8(3) . . ?
N8 C21 C20 116.6(3) . . ?
C22 C21 C20 132.6(3) . . ?
C23 C22 C21 105.4(3) . . ?
C23 C22 H22 127.3 . . ?
C21 C22 H22 127.3 . . ?
N9 C23 C22 107.4(3) . . ?
N9 C23 C24 121.5(3) . . ?
C22 C23 C24 131.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 C25 H25A 109.5 . . ?
N9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 N1 N2 105.2(2) . . ?
C5 N1 Co1 114.1(2) . . ?
N2 N1 Co1 140.5(2) . . ?
C3 N2 N1 111.4(3) . . ?
C3 N2 C1 127.6(3) . . ?
N1 N2 C1 121.0(2) . . ?
C6 N3 N4 105.3(2) . . ?
C6 N3 Co1 113.29(19) . . ?
N4 N3 Co1 140.91(19) . . ?
N3 N4 C8 111.1(2) . . ?
N3 N4 C10 121.2(2) . . ?
C8 N4 C10 127.6(3) . . ?
C15 N5 C14 110.3(2) . . ?
C15 N5 C11 112.2(3) . . ?
C14 N5 C11 110.5(2) . . ?
C17 N6 N7 110.8(2) . . ?
C17 N6 C16 126.8(3) . . ?
N7 N6 C16 121.9(2) . . ?
C20 N7 N6 105.5(2) . . ?
C20 N7 Co1 114.97(19) . . ?
N6 N7 Co1 139.52(19) . . ?
C21 N8 N9 105.0(2) . . ?
C21 N8 Co1 113.85(19) . . ?
N9 N8 Co1 140.44(19) . . ?
C23 N9 N8 111.3(3) . . ?
C23 N9 C25 128.5(3) . . ?
N8 N9 C25 120.1(3) . . ?
O2A Cl1A O3A 116.8(12) . . ?
O2A Cl1A O1A 100.3(12) . . ?
O3A Cl1A O1A 121.9(8) . . ?
O2A Cl1A O4A 106.0(12) . . ?
O3A Cl1A O4A 102.3(7) . . ?
O1A Cl1A O4A 108.7(7) . . ?
O7B Cl2A O6A 124.4(10) . . ?
O7B Cl2A O8A 68.9(8) . . ?
O6A Cl2A O8A 121.0(9) . . ?
O7B Cl2A O6B 131.4(10) . . ?
O6A Cl2A O6B 25.5(8) . . ?
O8A Cl2A O6B 98.4(7) . . ?
O7B Cl2A O9A 103.6(9) . . ?
O6A Cl2A O9A 120.6(10) . . ?
O8A Cl2A O9A 106.8(7) . . ?
O6B Cl2A O9A 124.8(9) . . ?
O7B Cl2A O9B 125.7(9) . . ?
O6A Cl2A O9B 107.2(9) . . ?
O8A Cl2A O9B 99.9(8) . . ?
O6B Cl2A O9B 102.4(7) . . ?
O9A Cl2A O9B 26.3(7) . . ?
O7B Cl2A O7A 35.4(6) . . ?
O6A Cl2A O7A 103.1(8) . . ?
O8A Cl2A O7A 104.2(6) . . ?
O6B Cl2A O7A 123.7(8) . . ?
O9A Cl2A O7A 96.7(8) . . ?
O9B Cl2A O7A 122.8(8) . . ?
O7B Cl2A O8B 103.7(9) . . ?
O6A Cl2A O8B 63.3(8) . . ?
O8A Cl2A O8B 172.5(7) . . ?
O6B Cl2A O8B 87.0(7) . . ?
O9A Cl2A O8B 73.9(7) . . ?
O9B Cl2A O8B 83.9(8) . . ?
O7A Cl2A O8B 68.4(6) . . ?
C26 O5 Co1 122.02(19) . . ?
C26 O5 H12 107(3) . . ?
Co1 O5 H12 106(3) . . ?
O6B O6A Cl2B 100(2) . . ?
O6B O6A Cl2A 89(2) . . ?
Cl2B O6A Cl2A 12.5(8) . . ?
O6B O6A O8B 149(3) . . ?
Cl2B O6A O8B 57.5(8) . . ?
Cl2A O6A O8B 69.8(8) . . ?
O7B O7A Cl2B 58.3(9) . . ?
O7B O7A Cl2A 48.9(10) . . ?
Cl2B O7A Cl2A 10.6(7) . . ?
Cl2A O8A O7B 48.8(7) . . ?
Cl2A O8A Cl2B 4.1(7) . . ?
O7B O8A Cl2B 47.3(5) . . ?
O9B O9A Cl2B 84(2) . . ?
O9B O9A Cl2A 80(2) . . ?
Cl2B O9A Cl2A 10.0(8) . . ?
Co1 O10 H10 116(3) . . ?
Co1 O10 H11 113(3) . . ?
H10 O10 H11 108(4) . . ?
O5 Co1 O10 86.51(9) . . ?
O5 Co1 N7 85.55(9) . . ?
O10 Co1 N7 170.05(9) . . ?
O5 Co1 N1 170.37(9) . . ?
O10 Co1 N1 93.89(9) . . ?
N7 Co1 N1 94.95(9) . . ?
O5 Co1 N8 93.70(9) . . ?
O10 Co1 N8 97.59(9) . . ?
N7 Co1 N8 76.97(9) . . ?
N1 Co1 N8 95.78(10) . . ?
O5 Co1 N3 92.91(9) . . ?
O10 Co1 N3 86.58(10) . . ?
N7 Co1 N3 99.79(9) . . ?
N1 Co1 N3 77.53(10) . . ?
N8 Co1 N3 172.39(10) . . ?
O1B Cl1B O4B 97.7(12) . . ?
O1B Cl1B O3B 89.8(12) . . ?
O4B Cl1B O3B 116.4(6) . . ?
O1B Cl1B O2B 115.5(15) . . ?
O4B Cl1B O2B 121.7(10) . . ?
O3B Cl1B O2B 110.4(9) . . ?
O7B Cl2B O6A 118.0(12) . . ?
O7B Cl2B O9A 108.1(11) . . ?
O6A Cl2B O9A 133.8(12) . . ?
O7B Cl2B O9B 125.9(12) . . ?
O6A Cl2B O9B 112.4(10) . . ?
O9A Cl2B O9B 28.3(8) . . ?
O7B Cl2B O8B 115.7(10) . . ?
O6A Cl2B O8B 71.8(9) . . ?
O9A Cl2B O8B 87.8(9) . . ?
O9B Cl2B O8B 97.2(9) . . ?
O7B Cl2B O7A 37.6(7) . . ?
O6A Cl2B O7A 107.7(10) . . ?
O9A Cl2B O7A 107.8(10) . . ?
O9B Cl2B O7A 135.8(9) . . ?
O8B Cl2B O7A 78.1(7) . . ?
O7B Cl2B O6B 116.8(10) . . ?
O6A Cl2B O6B 23.5(8) . . ?
O9A Cl2B O6B 128.9(11) . . ?
O9B Cl2B O6B 101.6(9) . . ?
O8B Cl2B O6B 93.5(9) . . ?
O7A Cl2B O6B 122.4(9) . . ?
O7B Cl2B O8A 58.2(7) . . ?
O6A Cl2B O8A 104.4(9) . . ?
O9A Cl2B O8A 100.5(8) . . ?
O9B Cl2B O8A 91.9(8) . . ?
O8B Cl2B O8A 170.9(9) . . ?
O7A Cl2B O8A 95.6(7) . . ?
O6B Cl2B O8A 84.3(7) . . ?
Cl2B O8B O6A 50.7(7) . . ?
Cl2B O8B Cl2A 4.2(7) . . ?
O6A O8B Cl2A 46.9(6) . . ?
O7A O7B Cl2A 95.7(13) . . ?
O7A O7B Cl2B 84.1(13) . . ?
Cl2A O7B Cl2B 13.0(9) . . ?
O7A O7B O8A 157.4(15) . . ?
Cl2A O7B O8A 62.3(8) . . ?
Cl2B O7B O8A 74.5(8) . . ?
O9A O9B Cl2B 68(2) . . ?
O9A O9B Cl2A 74(2) . . ?
Cl2B O9B Cl2A 10.7(7) . . ?
O6A O6B Cl2A 65.0(19) . . ?
O6A O6B Cl2B 56.6(19) . . ?
Cl2A O6B Cl2B 10.3(7) . . ?

_refine_diff_density_max         1.123
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.083

