# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_compound_1_protonated
_database_code_depnum_ccdc_archive 'CCDC 2230369'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_compound_1_protonated 
;
PROBLEM: Short Inter D...A Contact  O14      ..O14      .       2.42 Ang.
RESPONSE: O14 is disordered and s.o.f. is 0.5
;
_vrf_PLAT306_compound_1_protonated 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check
RESPONSE: Hydrogen atoms from the solvent molecules were neither found nor set in geometrical positions.
;
# Added during the CSD deposition process: Thursday 29 June 2023 05:53 PM
# end Validation Reply Form

_audit_creation_date             2023-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'(C44 H29 Co N6 O4), (C44 H30 Co N6 O4), 3(Cl O4), 8.5(H2 O)'
_chemical_formula_sum            'C88 H76 Cl3 Co2 N12 O28.50'
_chemical_formula_weight         1981.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.224(4)
_cell_length_b                   12.380(5)
_cell_length_c                   19.363(7)
_cell_angle_alpha                85.759(15)
_cell_angle_beta                 77.184(15)
_cell_angle_gamma                89.430(15)
_cell_volume                     2150.0(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    46699
_cell_measurement_temperature    120.03
_cell_measurement_theta_max      25.228
_cell_measurement_theta_min      2.264
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46691
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.228
_diffrn_reflns_theta_max         25.228
_diffrn_reflns_theta_min         2.264
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6578
_reflns_number_total             7617
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD plate'
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_refine_diff_density_max         1.881
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1290P)²+6.5114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2120
_refine_special_details          
;There is a somewhat large residual electron density that correspond to 
disordered solvent around the water molecules O16 and O17. Further modelling
of the disorder create a messy refinement model. The residual electron density
could be squeezed with a mask, but we prefer to keep it because it is not so 
high and we avoid the artifices of the mask.
The disordered perchlorate anions Cl1 and Cl1A were isotropically refined 
because the anisotropic refinement, even constrained, was unstable.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 Cl1-O5 = Cl1-O6 = Cl1-O7 = Cl1-O8
 1.41 with sigma of 0.02
 Cl1A-O5A = Cl1A-O6A = Cl1A-O7A = Cl1A-O8A
 1.41 with sigma of 0.02
 O5A-O6A \\sim O5A-O7A \\sim O5A-O8A \\sim O6A-O7A \\sim O6A-O8A \\sim O7A-O8A
 with sigma of 0.02
 O5-O6 \\sim O5-O7 \\sim O5-O8 \\sim O6-O7 \\sim O6-O8 \\sim O7-O8
 with sigma of 0.02
 Cl2A-O11A \\sim Cl2A-O9A \\sim Cl2A-O10A \\sim Cl2A-O12A
 with sigma of 0.02
 O11A-O9A \\sim O11A-O10A \\sim O11A-O12A \\sim O9A-O10A \\sim O9A-O12A \\sim
O10A-O12A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O5) = Uiso(O5A)
Uiso(O6) = Uiso(O6A)
4. Others
 Sof(Cl2A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(1)
 Sof(Cl2)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(1)
 Sof(Cl1A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=0.5*(1-FVAR(3))
 Sof(Cl1)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=0.5*FVAR(3)
 Fixed Sof: H2(0.75) H4(0.75) O14(0.5) O16(0.5) O16A(0.25) O17(0.5) O17A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4A), C7(H7), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C39(H39), C40(H40), C42(H42), C43(H43)
5.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22359(6) 0.24976(4) 0.74857(3) 0.0250(2) Uani 1 1 d . . . . .
O1 O 0.4246(4) 0.3589(3) 0.15904(16) 0.0409(8) Uani 1 1 d . . . . .
O2 O 0.6495(4) 0.4077(3) 0.16982(17) 0.0411(8) Uani 1 1 d . . . . .
H2 H 0.669463 0.407937 0.126377 0.062 Uiso 0.75 1 calc R U P . .
O3 O 0.0658(5) 0.1120(4) 1.3312(2) 0.0671(12) Uani 1 1 d . . . . .
O4 O -0.1704(6) 0.1508(6) 1.3321(2) 0.0934(19) Uani 1 1 d . . . . .
H4 H -0.177257 0.149973 1.375137 0.140 Uiso 0.75 1 calc R U P . .
N1 N 0.0330(4) 0.1898(3) 0.72314(19) 0.0310(8) Uani 1 1 d . . . . .
N2 N 0.2750(4) 0.2721(3) 0.64805(18) 0.0243(7) Uani 1 1 d . . . . .
N3 N 0.4324(4) 0.3203(3) 0.73501(17) 0.0257(7) Uani 1 1 d . . . . .
N4 N 0.3155(4) 0.0998(3) 0.76150(19) 0.0301(8) Uani 1 1 d . . . . .
N5 N 0.1730(4) 0.2281(3) 0.84872(18) 0.0253(7) Uani 1 1 d . . . . .
N6 N 0.1138(4) 0.3911(3) 0.77250(18) 0.0263(7) Uani 1 1 d . . . . .
C1 C -0.0932(5) 0.1541(4) 0.7676(3) 0.0384(11) Uani 1 1 d . . . . .
H1 H -0.097035 0.147864 0.816128 0.046 Uiso 1 1 calc R U . . .
C2 C -0.2169(5) 0.1266(4) 0.7441(3) 0.0429(12) Uani 1 1 d . . . . .
H2A H -0.302990 0.102840 0.776351 0.051 Uiso 1 1 calc R U . . .
C3 C -0.2121(5) 0.1346(4) 0.6721(3) 0.0418(11) Uani 1 1 d . . . . .
H3 H -0.294493 0.115507 0.655218 0.050 Uiso 1 1 calc R U . . .
C4 C -0.0826(5) 0.1713(4) 0.6252(3) 0.0369(10) Uani 1 1 d . . . . .
H4A H -0.076492 0.177783 0.576434 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0382(5) 0.1984(3) 0.6531(2) 0.0297(9) Uani 1 1 d . . . . .
C6 C 0.1805(5) 0.2423(3) 0.6088(2) 0.0283(9) Uani 1 1 d . . . . .
C7 C 0.2171(5) 0.2546(4) 0.5361(2) 0.0326(10) Uani 1 1 d . . . . .
H7 H 0.150487 0.232480 0.510168 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3539(5) 0.3001(4) 0.5005(2) 0.0294(9) Uani 1 1 d . . . . .
C9 C 0.4487(4) 0.3326(4) 0.5428(2) 0.0290(9) Uani 1 1 d . . . . .
H9 H 0.539851 0.364773 0.521482 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4076(4) 0.3171(3) 0.6154(2) 0.0246(8) Uani 1 1 d . . . . .
C11 C 0.4978(4) 0.3452(3) 0.6655(2) 0.0247(8) Uani 1 1 d . . . . .
C12 C 0.6376(5) 0.3914(4) 0.6452(2) 0.0302(9) Uani 1 1 d . . . . .
H12 H 0.680714 0.407649 0.597448 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7131(5) 0.4131(4) 0.6974(2) 0.0338(10) Uani 1 1 d . . . . .
H13 H 0.807315 0.444595 0.685006 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6471(5) 0.3876(4) 0.7674(2) 0.0347(10) Uani 1 1 d . . . . .
H14 H 0.696389 0.401087 0.802898 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5074(5) 0.3420(3) 0.7844(2) 0.0318(9) Uani 1 1 d . . . . .
H15 H 0.463063 0.325440 0.832015 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3967(5) 0.3146(4) 0.4222(2) 0.0297(9) Uani 1 1 d . . . . .
C17 C 0.2957(5) 0.2968(4) 0.3802(2) 0.0348(10) Uani 1 1 d . . . . .
H17 H 0.199824 0.273279 0.401737 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3356(5) 0.3134(4) 0.3071(2) 0.0344(10) Uani 1 1 d . . . . .
H18 H 0.266687 0.300333 0.280175 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4765(5) 0.3493(3) 0.2738(2) 0.0282(9) Uani 1 1 d . . . . .
C20 C 0.5786(5) 0.3635(5) 0.3143(3) 0.0447(13) Uani 1 1 d . . . . .
H20 H 0.675080 0.385221 0.292397 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5391(5) 0.3457(5) 0.3872(3) 0.0497(14) Uani 1 1 d . . . . .
H21 H 0.610365 0.354931 0.413540 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5133(5) 0.3722(3) 0.1948(2) 0.0305(9) Uani 1 1 d . . . . .
C23 C 0.3933(5) 0.0394(4) 0.7113(2) 0.0352(10) Uani 1 1 d . . . . .
H23 H 0.396463 0.060337 0.663895 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4684(6) -0.0522(4) 0.7276(3) 0.0404(11) Uani 1 1 d . . . . .
H24 H 0.520348 -0.092804 0.691649 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4656(5) -0.0832(4) 0.7981(3) 0.0375(10) Uani 1 1 d . . . . .
H25 H 0.517299 -0.143912 0.810253 0.045 Uiso 1 1 calc R U . . .
C26 C 0.3846(5) -0.0222(3) 0.8500(2) 0.0325(10) Uani 1 1 d . . . . .
H26 H 0.380413 -0.041508 0.897696 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3099(5) 0.0677(3) 0.8302(2) 0.0282(9) Uani 1 1 d . . . . .
C28 C 0.2194(4) 0.1388(3) 0.8810(2) 0.0272(9) Uani 1 1 d . . . . .
C29 C 0.1834(5) 0.1205(4) 0.9540(2) 0.0302(9) Uani 1 1 d . . . . .
H29 H 0.216169 0.058275 0.975678 0.036 Uiso 1 1 calc R U . . .
C30 C 0.0982(5) 0.1953(3) 0.9949(2) 0.0286(9) Uani 1 1 d . . . . .
C31 C 0.0522(4) 0.2885(3) 0.9602(2) 0.0271(9) Uani 1 1 d . . . . .
H31 H -0.004183 0.340311 0.986444 0.033 Uiso 1 1 calc R U . . .
C32 C 0.0909(4) 0.3032(3) 0.8870(2) 0.0256(8) Uani 1 1 d . . . . .
C33 C 0.0553(4) 0.3971(3) 0.8429(2) 0.0252(8) Uani 1 1 d . . . . .
C34 C -0.0307(4) 0.4832(3) 0.8686(2) 0.0286(9) Uani 1 1 d . . . . .
H34 H -0.070333 0.485268 0.917031 0.034 Uiso 1 1 calc R U . . .
C35 C -0.0573(5) 0.5661(4) 0.8218(2) 0.0315(9) Uani 1 1 d . . . . .
H35 H -0.115797 0.624581 0.838052 0.038 Uiso 1 1 calc R U . . .
C36 C 0.0045(5) 0.5613(4) 0.7499(2) 0.0326(10) Uani 1 1 d . . . . .
H36 H -0.010316 0.617078 0.717396 0.039 Uiso 1 1 calc R U . . .
C37 C 0.0883(5) 0.4723(4) 0.7275(2) 0.0313(9) Uani 1 1 d . . . . .
H37 H 0.128368 0.468709 0.679212 0.038 Uiso 1 1 calc R U . . .
C38 C 0.0623(5) 0.1783(3) 1.0739(2) 0.0289(9) Uani 1 1 d . . . . .
C39 C 0.1689(5) 0.1396(4) 1.1089(2) 0.0359(10) Uani 1 1 d . . . . .
H39 H 0.262823 0.122244 1.083200 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1363(5) 0.1265(4) 1.1829(2) 0.0374(10) Uani 1 1 d . . . . .
H40 H 0.209082 0.101367 1.206396 0.045 Uiso 1 1 calc R U . . .
C41 C -0.0034(5) 0.1505(3) 1.2214(2) 0.0322(10) Uani 1 1 d . . . . .
C42 C -0.1100(5) 0.1890(4) 1.1861(2) 0.0374(10) Uani 1 1 d . . . . .
H42 H -0.204324 0.205216 1.211821 0.045 Uiso 1 1 calc R U . . .
C43 C -0.0780(5) 0.2034(4) 1.1133(2) 0.0344(10) Uani 1 1 d . . . . .
H43 H -0.150432 0.230193 1.090074 0.041 Uiso 1 1 calc R U . . .
C44 C -0.0332(6) 0.1362(4) 1.3007(3) 0.0410(11) Uani 1 1 d . . . . .
Cl1 Cl 0.9257(9) 0.4623(9) 0.4710(4) 0.021(2) Uiso 0.126(6) 1 d D . P A 1
Cl1A Cl 0.9155(4) 0.4319(4) 0.4615(2) 0.0354(10) Uiso 0.374(6) 1 d D . P A 2
O5 O 1.023(3) 0.3725(19) 0.4349(13) 0.079(4) Uiso 0.126(6) 1 d D . P A 1
O5A O 0.9282(15) 0.3382(9) 0.4276(6) 0.079(4) Uiso 0.374(6) 1 d D . P A 2
O6 O 0.7978(19) 0.4445(16) 0.4535(10) 0.0152(14) Uiso 0.126(6) 1 d D . P A 1
O6A O 0.7743(7) 0.4709(6) 0.4672(4) 0.0152(14) Uiso 0.374(6) 1 d D . P A 2
O7 O 0.938(2) 0.4463(16) 0.5396(8) 0.013(5) Uiso 0.126(6) 1 d D . P A 1
O7A O 0.9509(12) 0.4077(10) 0.5289(5) 0.056(3) Uiso 0.374(6) 1 d D . P A 2
O8 O 1.002(2) 0.5549(16) 0.4368(10) 0.028(6) Uiso 0.126(6) 1 d D . P A 1
O8A O 1.0195(11) 0.5106(9) 0.4231(6) 0.057(3) Uiso 0.374(6) 1 d D . P A 2
Cl2 Cl -0.3590(3) 0.1931(2) 0.95499(14) 0.0221(7) Uani 0.711(12) 1 d . . P B 1
O9 O -0.2711(12) 0.2825(8) 0.9131(6) 0.051(3) Uani 0.711(12) 1 d . . P B 1
O10 O -0.5047(6) 0.1991(5) 0.9398(3) 0.0469(19) Uani 0.711(12) 1 d . . P B 1
O11 O -0.3745(8) 0.2157(5) 1.0287(3) 0.0460(16) Uani 0.711(12) 1 d . . P B 1
O12 O -0.2892(12) 0.0939(6) 0.9408(4) 0.068(2) Uani 0.711(12) 1 d . . P B 1
Cl2A Cl -0.3600(14) 0.1838(12) 0.9526(6) 0.099(6) Uani 0.289(12) 1 d D . P B 2
O9A O -0.313(3) 0.2927(15) 0.9292(13) 0.064(10) Uani 0.289(12) 1 d D . P B 2
O10A O -0.420(2) 0.1369(14) 0.8999(9) 0.079(7) Uani 0.289(12) 1 d D . P B 2
O11A O -0.465(2) 0.1800(18) 1.0187(8) 0.097(9) Uani 0.289(12) 1 d D . P B 2
O12A O -0.2297(16) 0.1217(13) 0.9620(10) 0.057(5) Uani 0.289(12) 1 d D . P B 2
O13 O 0.7307(4) 0.4409(3) 0.03327(17) 0.0405(8) Uani 1 1 d . . . . .
O14 O 0.0902(13) 0.0614(6) 1.4623(4) 0.071(3) Uani 0.5 1 d . . P . .
O15 O 0.6504(4) 0.6247(3) -0.02719(19) 0.0480(9) Uani 1 1 d . . . . .
O16 O 0.3691(7) -0.0402(5) 0.4972(3) 0.0333(13) Uiso 0.5 1 d . . P C 1
O16A O 0.500000 0.000000 0.500000 0.103(5) Uiso 0.5 2 d S . P D 2
O17 O 0.193(2) -0.2297(19) 0.5274(12) 0.179(8) Uiso 0.5 1 d . . P E 1
O17A O 0.2681(14) -0.1148(11) 0.5212(7) 0.100(4) Uiso 0.5 1 d . . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.085(4) . ?
Co1 N2 1.898(3) . ?
Co1 N3 2.077(4) . ?
Co1 N4 2.054(4) . ?
Co1 N5 1.891(4) . ?
Co1 N6 2.044(4) . ?
O1 C22 1.203(5) . ?
O2 H2 0.8200 . ?
O2 C22 1.310(5) . ?
O3 C44 1.216(7) . ?
O4 H4 0.8200 . ?
O4 C44 1.294(7) . ?
N1 C1 1.342(6) . ?
N1 C5 1.343(6) . ?
N2 C6 1.347(5) . ?
N2 C10 1.351(5) . ?
N3 C11 1.361(5) . ?
N3 C15 1.342(6) . ?
N4 C23 1.343(6) . ?
N4 C27 1.349(5) . ?
N5 C28 1.343(5) . ?
N5 C32 1.352(5) . ?
N6 C33 1.358(5) . ?
N6 C37 1.335(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.382(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(7) . ?
C4 H4A 0.9300 . ?
C4 C5 1.396(6) . ?
C5 C6 1.483(6) . ?
C6 C7 1.371(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(6) . ?
C8 C9 1.403(6) . ?
C8 C16 1.477(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(6) . ?
C10 C11 1.473(6) . ?
C11 C12 1.378(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(6) . ?
C16 C21 1.382(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.378(6) . ?
C19 C20 1.372(6) . ?
C19 C22 1.498(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(7) . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.376(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(6) . ?
C27 C28 1.480(6) . ?
C28 C29 1.380(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(6) . ?
C30 C31 1.401(6) . ?
C30 C38 1.490(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(6) . ?
C32 C33 1.469(6) . ?
C33 C34 1.379(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.387(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(6) . ?
C38 C43 1.393(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.394(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(7) . ?
C41 C42 1.379(7) . ?
C41 C44 1.496(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(6) . ?
C43 H43 0.9300 . ?
Cl1 Cl1 2.21(2) 2_766 ?
Cl1 O5 1.532(16) . ?
Cl1 O6 1.322(14) . ?
Cl1 O7 1.357(14) . ?
Cl1 O7 1.67(2) 2_766 ?
Cl1 O8 2.04(2) 2_766 ?
Cl1 O8 1.394(15) . ?
Cl1A O5A 1.366(10) . ?
Cl1A O6A 1.369(7) . ?
Cl1A O7A 1.425(9) . ?
Cl1A O8A 1.420(9) . ?
O7 O8 0.79(2) 2_766 ?
O7A O8A 1.488(18) 2_766 ?
Cl2 O9 1.461(10) . ?
Cl2 O10 1.437(6) . ?
Cl2 O11 1.451(6) . ?
Cl2 O12 1.398(7) . ?
Cl2A O9A 1.431(16) . ?
Cl2A O10A 1.425(14) . ?
Cl2A O11A 1.423(14) . ?
Cl2A O12A 1.458(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
N2 Co1 N1 79.58(14) . . ?
N2 Co1 N3 80.01(13) . . ?
N2 Co1 N4 99.92(14) . . ?
N2 Co1 N6 99.64(14) . . ?
N3 Co1 N1 159.57(14) . . ?
N4 Co1 N1 94.62(15) . . ?
N4 Co1 N3 89.65(14) . . ?
N5 Co1 N1 100.67(14) . . ?
N5 Co1 N2 179.74(15) . . ?
N5 Co1 N3 99.75(14) . . ?
N5 Co1 N4 80.17(14) . . ?
N5 Co1 N6 80.27(14) . . ?
N6 Co1 N1 89.06(14) . . ?
N6 Co1 N3 93.57(13) . . ?
N6 Co1 N4 160.44(14) . . ?
C22 O2 H2 109.5 . . ?
C44 O4 H4 109.5 . . ?
C1 N1 Co1 128.1(3) . . ?
C1 N1 C5 118.6(4) . . ?
C5 N1 Co1 113.0(3) . . ?
C6 N2 Co1 120.4(3) . . ?
C6 N2 C10 119.6(3) . . ?
C10 N2 Co1 120.0(3) . . ?
C11 N3 Co1 112.8(3) . . ?
C15 N3 Co1 128.9(3) . . ?
C15 N3 C11 118.3(4) . . ?
C23 N4 Co1 128.3(3) . . ?
C23 N4 C27 118.1(4) . . ?
C27 N4 Co1 113.0(3) . . ?
C28 N5 Co1 119.8(3) . . ?
C28 N5 C32 120.7(4) . . ?
C32 N5 Co1 119.4(3) . . ?
C33 N6 Co1 113.7(3) . . ?
C37 N6 Co1 127.8(3) . . ?
C37 N6 C33 118.5(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2A 120.3 . . ?
C1 C2 C3 119.3(4) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4A 120.9 . . ?
C3 C4 C5 118.2(5) . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C6 114.3(4) . . ?
C4 C5 C6 123.3(4) . . ?
N2 C6 C5 112.5(4) . . ?
N2 C6 C7 121.4(4) . . ?
C7 C6 C5 126.1(4) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 116.8(4) . . ?
C7 C8 C16 121.8(4) . . ?
C9 C8 C16 121.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 121.3(4) . . ?
N2 C10 C11 113.0(3) . . ?
C9 C10 C11 125.7(4) . . ?
N3 C11 C10 114.2(3) . . ?
N3 C11 C12 121.8(4) . . ?
C12 C11 C10 124.0(4) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.5(4) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C8 121.7(4) . . ?
C21 C16 C8 121.5(4) . . ?
C21 C16 C17 116.8(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C22 119.2(4) . . ?
C20 C19 C18 118.8(4) . . ?
C20 C19 C22 122.1(4) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.0 . . ?
C20 C21 C16 121.9(4) . . ?
C20 C21 H21 119.0 . . ?
O1 C22 O2 124.5(4) . . ?
O1 C22 C19 122.3(4) . . ?
O2 C22 C19 113.2(4) . . ?
N4 C23 H23 118.8 . . ?
N4 C23 C24 122.5(4) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.7(4) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
N4 C27 C26 122.3(4) . . ?
N4 C27 C28 113.8(4) . . ?
C26 C27 C28 123.9(4) . . ?
N5 C28 C27 112.6(4) . . ?
N5 C28 C29 121.1(4) . . ?
C29 C28 C27 126.4(4) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 118.3(4) . . ?
C29 C30 C38 120.3(4) . . ?
C31 C30 C38 121.3(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 H31 120.1 . . ?
N5 C32 C31 120.3(4) . . ?
N5 C32 C33 113.1(3) . . ?
C31 C32 C33 126.6(4) . . ?
N6 C33 C32 113.4(4) . . ?
N6 C33 C34 121.9(4) . . ?
C34 C33 C32 124.7(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 118.9(4) . . ?
C37 C36 H36 120.5 . . ?
N6 C37 C36 122.4(4) . . ?
N6 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C30 120.1(4) . . ?
C39 C38 C43 119.2(4) . . ?
C43 C38 C30 120.7(4) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C44 118.6(4) . . ?
C42 C41 C40 119.4(4) . . ?
C42 C41 C44 122.0(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(4) . . ?
C42 C43 H43 119.8 . . ?
O3 C44 O4 124.6(5) . . ?
O3 C44 C41 121.1(5) . . ?
O4 C44 C41 114.3(4) . . ?
O5 Cl1 Cl1 102.5(13) . 2_766 ?
O5 Cl1 O7 96.0(15) . 2_766 ?
O5 Cl1 O8 95.7(13) . 2_766 ?
O6 Cl1 Cl1 155.5(14) . 2_766 ?
O6 Cl1 O5 101.6(11) . . ?
O6 Cl1 O7 142.3(11) . 2_766 ?
O6 Cl1 O7 120.5(11) . . ?
O6 Cl1 O8 134.5(10) . 2_766 ?
O6 Cl1 O8 114.6(10) . . ?
O7 Cl1 Cl1 49.0(8) . 2_766 ?
O7 Cl1 Cl1 37.9(6) 2_766 2_766 ?
O7 Cl1 O5 102.9(10) . . ?
O7 Cl1 O7 86.9(11) . 2_766 ?
O7 Cl1 O8 14.2(9) . 2_766 ?
O7 Cl1 O8 112.2(10) . . ?
O7 Cl1 O8 75.3(8) 2_766 2_766 ?
O8 Cl1 Cl1 64.3(9) . 2_766 ?
O8 Cl1 Cl1 38.1(5) 2_766 2_766 ?
O8 Cl1 O5 101.5(10) . . ?
O8 Cl1 O7 28.3(10) . 2_766 ?
O8 Cl1 O8 102.4(10) . 2_766 ?
O5A Cl1A O6A 109.0(6) . . ?
O5A Cl1A O7A 107.5(7) . . ?
O5A Cl1A O8A 110.6(7) . . ?
O6A Cl1A O7A 112.4(6) . . ?
O6A Cl1A O8A 109.6(5) . . ?
O8A Cl1A O7A 107.6(6) . . ?
Cl1 O7 Cl1 93.1(10) . 2_766 ?
O8 O7 Cl1 141(3) 2_766 . ?
O8 O7 Cl1 56.2(18) 2_766 2_766 ?
Cl1A O7A O8A 125.2(10) . 2_766 ?
Cl1 O8 Cl1 77.6(10) . 2_766 ?
O7 O8 Cl1 24.8(17) 2_766 2_766 ?
O7 O8 Cl1 95(2) 2_766 . ?
O10 Cl2 O9 107.3(5) . . ?
O10 Cl2 O11 107.4(4) . . ?
O11 Cl2 O9 106.0(5) . . ?
O12 Cl2 O9 111.0(6) . . ?
O12 Cl2 O10 113.3(6) . . ?
O12 Cl2 O11 111.6(4) . . ?
O9A Cl2A O12A 108.0(11) . . ?
O10A Cl2A O9A 109.9(11) . . ?
O10A Cl2A O12A 108.3(11) . . ?
O11A Cl2A O9A 110.9(11) . . ?
O11A Cl2A O10A 111.0(11) . . ?
O11A Cl2A O12A 108.6(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C1 C2 173.3(3) . . . . ?
Co1 N1 C5 C4 -174.7(4) . . . . ?
Co1 N1 C5 C6 3.4(5) . . . . ?
Co1 N2 C6 C5 2.9(5) . . . . ?
Co1 N2 C6 C7 -178.0(3) . . . . ?
Co1 N2 C10 C9 178.9(3) . . . . ?
Co1 N2 C10 C11 -0.7(5) . . . . ?
Co1 N3 C11 C10 0.0(4) . . . . ?
Co1 N3 C11 C12 -179.1(3) . . . . ?
Co1 N3 C15 C14 178.8(3) . . . . ?
Co1 N4 C23 C24 169.7(3) . . . . ?
Co1 N4 C27 C26 -170.0(3) . . . . ?
Co1 N4 C27 C28 8.9(4) . . . . ?
Co1 N5 C28 C27 0.8(5) . . . . ?
Co1 N5 C28 C29 -179.6(3) . . . . ?
Co1 N5 C32 C31 179.7(3) . . . . ?
Co1 N5 C32 C33 -1.9(4) . . . . ?
Co1 N6 C33 C32 3.3(4) . . . . ?
Co1 N6 C33 C34 -175.7(3) . . . . ?
Co1 N6 C37 C36 175.9(3) . . . . ?
N1 Co1 N2 C6 -0.9(3) . . . . ?
N1 Co1 N2 C10 179.8(3) . . . . ?
N1 Co1 N5 C28 96.0(3) . . . . ?
N1 Co1 N5 C32 -84.3(3) . . . . ?
N1 C1 C2 C3 0.6(7) . . . . ?
N1 C5 C6 N2 -4.1(5) . . . . ?
N1 C5 C6 C7 176.8(4) . . . . ?
N2 C6 C7 C8 -0.9(7) . . . . ?
N2 C10 C11 N3 0.4(5) . . . . ?
N2 C10 C11 C12 179.5(4) . . . . ?
N3 Co1 N2 C6 179.9(3) . . . . ?
N3 Co1 N2 C10 0.6(3) . . . . ?
N3 Co1 N5 C28 -84.8(3) . . . . ?
N3 Co1 N5 C32 94.9(3) . . . . ?
N3 C11 C12 C13 -0.2(6) . . . . ?
N4 Co1 N2 C6 92.1(3) . . . . ?
N4 Co1 N2 C10 -87.3(3) . . . . ?
N4 Co1 N5 C28 3.1(3) . . . . ?
N4 Co1 N5 C32 -177.2(3) . . . . ?
N4 C23 C24 C25 -0.7(7) . . . . ?
N4 C27 C28 N5 -6.6(5) . . . . ?
N4 C27 C28 C29 173.8(4) . . . . ?
N5 C28 C29 C30 -0.1(6) . . . . ?
N5 C32 C33 N6 -1.1(5) . . . . ?
N5 C32 C33 C34 177.9(4) . . . . ?
N6 Co1 N2 C6 -88.1(3) . . . . ?
N6 Co1 N2 C10 92.5(3) . . . . ?
N6 Co1 N5 C28 -176.8(3) . . . . ?
N6 Co1 N5 C32 2.9(3) . . . . ?
N6 C33 C34 C35 -0.5(6) . . . . ?
C1 N1 C5 C4 -0.2(6) . . . . ?
C1 N1 C5 C6 177.9(4) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 N1 0.2(7) . . . . ?
C3 C4 C5 C6 -177.7(4) . . . . ?
C4 C5 C6 N2 174.0(4) . . . . ?
C4 C5 C6 C7 -5.2(7) . . . . ?
C5 N1 C1 C2 -0.2(7) . . . . ?
C5 C6 C7 C8 178.2(4) . . . . ?
C6 N2 C10 C9 -0.5(6) . . . . ?
C6 N2 C10 C11 179.9(3) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C6 C7 C8 C16 -179.9(4) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C7 C8 C16 C17 8.5(7) . . . . ?
C7 C8 C16 C21 -171.1(5) . . . . ?
C8 C9 C10 N2 -1.0(6) . . . . ?
C8 C9 C10 C11 178.6(4) . . . . ?
C8 C16 C17 C18 178.2(4) . . . . ?
C8 C16 C21 C20 -177.5(5) . . . . ?
C9 C8 C16 C17 -170.9(4) . . . . ?
C9 C8 C16 C21 9.6(7) . . . . ?
C9 C10 C11 N3 -179.2(4) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C10 N2 C6 C5 -177.8(4) . . . . ?
C10 N2 C6 C7 1.4(6) . . . . ?
C10 C11 C12 C13 -179.2(4) . . . . ?
C11 N3 C15 C14 -0.3(6) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C14 C15 N3 0.5(7) . . . . ?
C15 N3 C11 C10 179.2(4) . . . . ?
C15 N3 C11 C12 0.1(6) . . . . ?
C16 C8 C9 C10 -179.2(4) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C16 C21 C20 3.0(8) . . . . ?
C17 C18 C19 C20 2.9(7) . . . . ?
C17 C18 C19 C22 -176.8(4) . . . . ?
C18 C19 C20 C21 -2.2(8) . . . . ?
C18 C19 C22 O1 -1.0(7) . . . . ?
C18 C19 C22 O2 178.8(4) . . . . ?
C19 C20 C21 C16 -0.8(9) . . . . ?
C20 C19 C22 O1 179.3(5) . . . . ?
C20 C19 C22 O2 -0.9(6) . . . . ?
C21 C16 C17 C18 -2.2(7) . . . . ?
C22 C19 C20 C21 177.4(5) . . . . ?
C23 N4 C27 C26 2.1(6) . . . . ?
C23 N4 C27 C28 -179.0(4) . . . . ?
C23 C24 C25 C26 1.4(7) . . . . ?
C24 C25 C26 C27 -0.4(7) . . . . ?
C25 C26 C27 N4 -1.4(7) . . . . ?
C25 C26 C27 C28 179.8(4) . . . . ?
C26 C27 C28 N5 172.3(4) . . . . ?
C26 C27 C28 C29 -7.3(7) . . . . ?
C27 N4 C23 C24 -1.0(6) . . . . ?
C27 C28 C29 C30 179.5(4) . . . . ?
C28 N5 C32 C31 -0.6(6) . . . . ?
C28 N5 C32 C33 177.8(3) . . . . ?
C28 C29 C30 C31 -0.6(6) . . . . ?
C28 C29 C30 C38 -178.1(4) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C29 C30 C38 C39 40.8(6) . . . . ?
C29 C30 C38 C43 -140.6(4) . . . . ?
C30 C31 C32 N5 -0.1(6) . . . . ?
C30 C31 C32 C33 -178.3(4) . . . . ?
C30 C38 C39 C40 178.3(4) . . . . ?
C30 C38 C43 C42 -179.2(4) . . . . ?
C31 C30 C38 C39 -136.7(4) . . . . ?
C31 C30 C38 C43 41.9(6) . . . . ?
C31 C32 C33 N6 177.2(4) . . . . ?
C31 C32 C33 C34 -3.8(6) . . . . ?
C32 N5 C28 C27 -178.9(3) . . . . ?
C32 N5 C28 C29 0.7(6) . . . . ?
C32 C33 C34 C35 -179.4(4) . . . . ?
C33 N6 C37 C36 -0.2(6) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C37 1.3(6) . . . . ?
C35 C36 C37 N6 -0.9(6) . . . . ?
C37 N6 C33 C32 180.0(3) . . . . ?
C37 N6 C33 C34 0.9(6) . . . . ?
C38 C30 C31 C32 178.2(4) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C39 C38 C43 C42 -0.5(7) . . . . ?
C39 C40 C41 C42 -0.8(7) . . . . ?
C39 C40 C41 C44 -179.4(4) . . . . ?
C40 C41 C42 C43 -0.1(7) . . . . ?
C40 C41 C44 O3 5.6(7) . . . . ?
C40 C41 C44 O4 -173.8(5) . . . . ?
C41 C42 C43 C38 0.7(7) . . . . ?
C42 C41 C44 O3 -173.0(5) . . . . ?
C42 C41 C44 O4 7.6(7) . . . . ?
C43 C38 C39 C40 -0.3(7) . . . . ?
C44 C41 C42 C43 178.5(4) . . . . ?
Cl1 Cl1 O7 O8 -35(4) 2_766 . . 2_766 ?
Cl1 Cl1 O8 O7 17(2) 2_766 . . 2_766 ?
O5 Cl1 O7 Cl1 95.5(15) . . . 2_766 ?
O5 Cl1 O7 O8 60(5) . . . 2_766 ?
O5 Cl1 O8 Cl1 -98.5(13) . . . 2_766 ?
O5 Cl1 O8 O7 -81(3) . . . 2_766 ?
O5A Cl1A O7A O8A 167.1(11) . . . 2_766 ?
O5A Cl1A O8A O7A -157.5(9) . . . 2_766 ?
O6 Cl1 O7 Cl1 -152.5(17) . . . 2_766 ?
O6 Cl1 O7 O8 172(5) . . . 2_766 ?
O6 Cl1 O8 Cl1 152.9(15) . . . 2_766 ?
O6 Cl1 O8 O7 170(3) . . . 2_766 ?
O6A Cl1A O7A O8A -72.9(12) . . . 2_766 ?
O6A Cl1A O8A O7A 82.3(10) . . . 2_766 ?
O7 Cl1 O7 Cl1 0.000(2) 2_766 . . 2_766 ?
O7 Cl1 O7 O8 -35(4) 2_766 . . 2_766 ?
O7 Cl1 O8 Cl1 -17(2) 2_766 . . 2_766 ?
O7 Cl1 O8 Cl1 10.7(13) . . . 2_766 ?
O7 Cl1 O8 O7 28(3) . . . 2_766 ?
O7A Cl1A O8A O7A -40.2(12) . . . 2_766 ?
O8 Cl1 O7 Cl1 -12.9(16) . . . 2_766 ?
O8 Cl1 O7 Cl1 35(4) 2_766 . . 2_766 ?
O8 Cl1 O7 O8 -48(5) . . . 2_766 ?
O8 Cl1 O8 Cl1 -0.001(1) 2_766 . . 2_766 ?
O8 Cl1 O8 O7 17(2) 2_766 . . 2_766 ?
O8A Cl1A O7A O8A 47.9(14) . . . 2_766 ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_2_deprotonated
_database_code_depnum_ccdc_archive 'CCDC 2230370'
loop_
_audit_author_name
_audit_author_address
'Jorge Pasan'
;University of La Laguna
Spain
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_compound_2_deprotonated 
;
PROBLEM: Short Inter D...A Contact  O8       ..O8       .       2.20 Ang.
RESPONSE: O8 s.o.f. is 0.5
;
_vrf_PLAT430_compound_2_deprotonated_2 
;
PROBLEM: Short Inter D...A Contact  O10      ..O10      .       1.58 Ang.
RESPONSE: O10 s.o.f. is 0.5
;
_vrf_PLAT430_compound_2_deprotonated_3 
;
PROBLEM: Short Inter D...A Contact  O10      ..O12      .       2.38 Ang.
RESPONSE: O10 and O12 are disordered with s.o.f.s 0.5 and 0.45, respectively.
;
_vrf_PLAT043_compound_2_deprotonated 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      10.00 Check
RESPONSE: No hydrogen atoms were found in the Fourier differences, but they were added to the Molecular Weight
;
_vrf_PLAT306_compound_2_deprotonated 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check
RESPONSE: No hydrogen atoms were found in Fourier differences
;
_vrf_PLAT306_compound_2_deprotonated_2 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O9 Check
RESPONSE: No hydrogen atoms were found in Fourier differences
;
# Added during the CSD deposition process: Monday 19 December 2022 03:07 PM
# end Validation Reply Form

_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H28 Co N6 O4, 5(H2 O)'
_chemical_formula_sum            'C44 H38 Co N6 O9'
_chemical_formula_weight         853.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7247(5)
_cell_length_b                   13.4869(7)
_cell_length_c                   16.4323(8)
_cell_angle_alpha                93.298(2)
_cell_angle_beta                 97.277(2)
_cell_angle_gamma                91.254(2)
_cell_volume                     1913.99(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    100316
_cell_measurement_temperature    120.06
_cell_measurement_theta_max      40.738
_cell_measurement_theta_min      2.354
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.2312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            100316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.738
_diffrn_reflns_theta_min         2.354
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9769
_reflns_number_total             23465
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD plate'
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         23465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2509
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+2.2866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.2183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(O12)=1-FVAR(1)
 Sof(O11)=FVAR(1)
 Fixed Sof: O6(0.5) O7(0.5) O8(0.5) O10(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.56040(4) 0.73175(3) 0.23046(2) 0.01570(8) Uani 1 1 d . . . . .
O1 O 0.0775(3) 0.62961(17) -0.42913(13) 0.0346(5) Uani 1 1 d . . . . .
O2 O 0.1934(3) 0.77802(18) -0.43711(13) 0.0373(6) Uani 1 1 d . . . . .
O3 O 0.8583(3) 0.84682(18) 0.90814(13) 0.0360(5) Uani 1 1 d . . . . .
O4 O 0.7183(3) 0.98283(17) 0.89141(12) 0.0318(5) Uani 1 1 d . . . . .
O5 O 1.1077(4) 0.86131(19) 1.02690(16) 0.0544(8) Uani 1 1 d . . . . .
N1 N 0.6427(2) 0.86563(16) 0.20161(13) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.5124(2) 0.71858(15) 0.11557(13) 0.0157(4) Uani 1 1 d . . . . .
N3 N 0.4695(3) 0.59118(16) 0.21759(14) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.7867(3) 0.67701(16) 0.25253(14) 0.0196(4) Uani 1 1 d . . . . .
N5 N 0.6009(2) 0.75192(15) 0.34764(13) 0.0148(4) Uani 1 1 d . . . . .
N6 N 0.3493(2) 0.79064(15) 0.25727(13) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.7172(3) 0.9373(2) 0.25313(16) 0.0195(5) Uani 1 1 d . . . . .
H1 H 0.722170 0.931234 0.310707 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7871(3) 1.0198(2) 0.22486(17) 0.0231(6) Uani 1 1 d . . . . .
H2 H 0.840782 1.068558 0.262562 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7774(3) 1.0301(2) 0.14087(18) 0.0234(6) Uani 1 1 d . . . . .
H3 H 0.825515 1.085717 0.120374 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6966(3) 0.95815(19) 0.08699(16) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.687119 0.964170 0.029263 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6300(3) 0.87726(18) 0.11952(15) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.5442(3) 0.79490(18) 0.06983(16) 0.0164(5) Uani 1 1 d . . . . .
C7 C 0.4937(3) 0.79198(19) -0.01396(15) 0.0178(5) Uani 1 1 d . . . . .
H7 H 0.517050 0.846204 -0.045171 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4082(3) 0.70911(18) -0.05261(15) 0.0166(5) Uani 1 1 d . . . . .
C9 C 0.3804(3) 0.63013(19) -0.00358(16) 0.0183(5) Uani 1 1 d . . . . .
H9 H 0.325432 0.571961 -0.027736 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4327(3) 0.63686(18) 0.07957(16) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.4107(3) 0.56165(18) 0.13940(16) 0.0172(5) Uani 1 1 d . . . . .
C12 C 0.3384(3) 0.46964(19) 0.11921(17) 0.0204(5) Uani 1 1 d . . . . .
H12 H 0.297801 0.450874 0.063939 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3263(3) 0.4050(2) 0.18134(19) 0.0262(6) Uani 1 1 d . . . . .
H13 H 0.276121 0.341640 0.169244 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3884(4) 0.4345(2) 0.26106(19) 0.0261(6) Uani 1 1 d . . . . .
H14 H 0.382312 0.391289 0.304281 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4598(3) 0.5278(2) 0.27717(17) 0.0229(5) Uani 1 1 d . . . . .
H15 H 0.503005 0.547419 0.331854 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3484(3) 0.70513(19) -0.14130(15) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.4107(3) 0.7675(2) -0.19458(16) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.494011 0.812204 -0.173721 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3532(3) 0.7654(2) -0.27715(17) 0.0207(5) Uani 1 1 d . . . . .
H18 H 0.396997 0.809118 -0.311833 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2330(3) 0.7006(2) -0.31008(16) 0.0205(5) Uani 1 1 d . . . . .
C20 C 0.1735(4) 0.6357(2) -0.25816(18) 0.0280(6) Uani 1 1 d . . . . .
H20 H 0.094162 0.588723 -0.280130 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2281(4) 0.6385(2) -0.17494(17) 0.0257(6) Uani 1 1 d . . . . .
H21 H 0.183536 0.594864 -0.140430 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1641(3) 0.7026(2) -0.39969(17) 0.0257(6) Uani 1 1 d . . . . .
C23 C 0.8727(4) 0.6339(2) 0.19928(18) 0.0247(6) Uani 1 1 d . . . . .
H23 H 0.834487 0.630378 0.142389 0.030 Uiso 1 1 calc R U . . .
C24 C 1.0159(4) 0.5939(2) 0.2239(2) 0.0306(7) Uani 1 1 d . . . . .
H24 H 1.074106 0.563827 0.184588 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0716(3) 0.5989(2) 0.3068(2) 0.0282(6) Uani 1 1 d . . . . .
H25 H 1.168508 0.571661 0.325243 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9850(3) 0.6438(2) 0.36242(18) 0.0228(5) Uani 1 1 d . . . . .
H26 H 1.021248 0.647825 0.419558 0.027 Uiso 1 1 calc R U . . .
C27 C 0.8438(3) 0.68310(19) 0.33338(16) 0.0178(5) Uani 1 1 d . . . . .
C28 C 0.7415(3) 0.73224(19) 0.38697(16) 0.0175(5) Uani 1 1 d . . . . .
C29 C 0.7810(3) 0.7588(2) 0.46993(16) 0.0189(5) Uani 1 1 d . . . . .
H29 H 0.881711 0.746812 0.496209 0.023 Uiso 1 1 calc R U . . .
C30 C 0.6720(3) 0.80324(19) 0.51475(16) 0.0185(5) Uani 1 1 d . . . . .
C31 C 0.5241(3) 0.81776(19) 0.47354(16) 0.0184(5) Uani 1 1 d . . . . .
H31 H 0.445693 0.844563 0.502686 0.022 Uiso 1 1 calc R U . . .
C32 C 0.4933(3) 0.79279(19) 0.39011(15) 0.0165(5) Uani 1 1 d . . . . .
C33 C 0.3464(3) 0.81119(18) 0.33878(16) 0.0163(5) Uani 1 1 d . . . . .
C34 C 0.2179(3) 0.8494(2) 0.36961(16) 0.0188(5) Uani 1 1 d . . . . .
H34 H 0.217854 0.861620 0.427125 0.023 Uiso 1 1 calc R U . . .
C35 C 0.0891(3) 0.8696(2) 0.31500(17) 0.0223(5) Uani 1 1 d . . . . .
H35 H -0.000256 0.896225 0.334560 0.027 Uiso 1 1 calc R U . . .
C36 C 0.0928(3) 0.8502(2) 0.23170(17) 0.0214(5) Uani 1 1 d . . . . .
H36 H 0.006729 0.864519 0.193116 0.026 Uiso 1 1 calc R U . . .
C37 C 0.2239(3) 0.80975(19) 0.20541(16) 0.0186(5) Uani 1 1 d . . . . .
H37 H 0.224821 0.794948 0.148248 0.022 Uiso 1 1 calc R U . . .
C38 C 0.7084(3) 0.83379(19) 0.60324(15) 0.0179(5) Uani 1 1 d . . . . .
C39 C 0.8142(3) 0.7814(2) 0.65476(17) 0.0214(5) Uani 1 1 d . . . . .
H39 H 0.867632 0.727912 0.632200 0.026 Uiso 1 1 calc R U . . .
C40 C 0.8411(3) 0.8069(2) 0.73811(16) 0.0210(5) Uani 1 1 d . . . . .
H40 H 0.913897 0.771245 0.772217 0.025 Uiso 1 1 calc R U . . .
C41 C 0.7624(3) 0.8846(2) 0.77280(16) 0.0196(5) Uani 1 1 d . . . . .
C42 C 0.6604(3) 0.9387(2) 0.72154(16) 0.0200(5) Uani 1 1 d . . . . .
H42 H 0.608889 0.992987 0.744136 0.024 Uiso 1 1 calc R U . . .
C43 C 0.6337(3) 0.9138(2) 0.63789(16) 0.0205(5) Uani 1 1 d . . . . .
H43 H 0.563995 0.951274 0.603624 0.025 Uiso 1 1 calc R U . . .
C44 C 0.7821(3) 0.9075(2) 0.86486(17) 0.0232(6) Uani 1 1 d . . . . .
O6 O 0.8271(9) 1.0228(4) 0.4355(3) 0.0581(17) Uani 0.5 1 d . . P . .
O7 O -0.0493(9) 1.0431(5) 0.4312(4) 0.0586(17) Uani 0.5 1 d . . P . .
O8 O 0.4948(7) 0.5708(4) 0.4696(3) 0.0514(14) Uani 0.5 1 d . . P . .
O9 O 0.7945(4) 0.5222(2) 0.5201(3) 0.0859(13) Uani 1 1 d . . . . .
O10 O 1.0515(5) 0.5041(4) 0.9641(3) 0.0361(11) Uani 0.5 1 d . . P . .
O11 O 1.0867(10) 0.3136(3) 0.9934(4) 0.043(2) Uani 0.554(15) 1 d . . P A 1
O12 O 1.0051(12) 0.3236(5) 1.0296(6) 0.048(3) Uani 0.446(15) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.032(2) . ?
Co1 N2 1.879(2) . ?
Co1 N3 2.028(2) . ?
Co1 N4 2.118(2) . ?
Co1 N5 1.916(2) . ?
Co1 N6 2.109(2) . ?
O1 C22 1.263(4) . ?
O2 C22 1.256(4) . ?
O3 C44 1.260(3) . ?
O4 C44 1.252(4) . ?
N1 C1 1.346(3) . ?
N1 C5 1.358(3) . ?
N2 C6 1.353(3) . ?
N2 C10 1.355(3) . ?
N3 C11 1.356(3) . ?
N3 C15 1.346(3) . ?
N4 C23 1.339(4) . ?
N4 C27 1.356(3) . ?
N5 C28 1.351(3) . ?
N5 C32 1.348(3) . ?
N6 C33 1.356(3) . ?
N6 C37 1.338(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.471(3) . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(3) . ?
C8 C9 1.407(4) . ?
C8 C16 1.482(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 C11 1.479(3) . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(4) . ?
C16 C21 1.404(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 C20 1.394(4) . ?
C19 C22 1.520(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C27 C28 1.473(4) . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(4) . ?
C30 C31 1.402(3) . ?
C30 C38 1.481(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C32 C33 1.477(3) . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(4) . ?
C38 C43 1.402(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(4) . ?
C41 C42 1.394(4) . ?
C41 C44 1.514(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(4) . ?
C43 H43 0.9500 . ?
O6 O7 1.119(8) 1_655 ?
O10 O10 1.577(9) 2_767 ?

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 Co1 N4 91.67(8) . . ?
N1 Co1 N6 92.84(8) . . ?
N2 Co1 N1 80.49(9) . . ?
N2 Co1 N3 80.34(9) . . ?
N2 Co1 N4 104.02(9) . . ?
N2 Co1 N5 176.46(9) . . ?
N2 Co1 N6 97.66(9) . . ?
N3 Co1 N1 160.69(9) . . ?
N3 Co1 N4 90.71(9) . . ?
N3 Co1 N6 91.99(8) . . ?
N5 Co1 N1 97.87(9) . . ?
N5 Co1 N3 101.40(9) . . ?
N5 Co1 N4 79.11(9) . . ?
N5 Co1 N6 79.25(8) . . ?
N6 Co1 N4 158.30(9) . . ?
C1 N1 Co1 127.63(18) . . ?
C1 N1 C5 118.5(2) . . ?
C5 N1 Co1 113.61(17) . . ?
C6 N2 Co1 119.75(17) . . ?
C6 N2 C10 120.1(2) . . ?
C10 N2 Co1 119.88(17) . . ?
C11 N3 Co1 113.99(17) . . ?
C15 N3 Co1 127.3(2) . . ?
C15 N3 C11 118.7(2) . . ?
C23 N4 Co1 129.1(2) . . ?
C23 N4 C27 118.0(2) . . ?
C27 N4 Co1 112.72(17) . . ?
C28 N5 Co1 119.92(18) . . ?
C32 N5 Co1 119.96(16) . . ?
C32 N5 C28 119.9(2) . . ?
C33 N6 Co1 112.95(16) . . ?
C37 N6 Co1 128.80(18) . . ?
C37 N6 C33 118.2(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(2) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 113.4(2) . . ?
C4 C5 C6 124.3(2) . . ?
N2 C6 C5 112.3(2) . . ?
N2 C6 C7 121.0(2) . . ?
C7 C6 C5 126.6(2) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 117.3(2) . . ?
C7 C8 C16 121.5(2) . . ?
C9 C8 C16 121.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 121.2(2) . . ?
N2 C10 C11 112.0(2) . . ?
C9 C10 C11 126.9(2) . . ?
N3 C11 C10 113.3(2) . . ?
N3 C11 C12 122.3(2) . . ?
C12 C11 C10 124.4(2) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.9(3) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C8 121.0(2) . . ?
C17 C16 C21 117.6(2) . . ?
C21 C16 C8 121.4(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 118.2(2) . . ?
C18 C19 C22 121.0(3) . . ?
C20 C19 C22 120.9(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
O1 C22 C19 116.8(3) . . ?
O2 C22 O1 125.6(3) . . ?
O2 C22 C19 117.5(3) . . ?
N4 C23 H23 118.7 . . ?
N4 C23 C24 122.7(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(3) . . ?
C27 C26 H26 120.6 . . ?
N4 C27 C26 122.3(2) . . ?
N4 C27 C28 114.0(2) . . ?
C26 C27 C28 123.6(2) . . ?
N5 C28 C27 113.7(2) . . ?
N5 C28 C29 121.1(2) . . ?
C29 C28 C27 125.2(2) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 118.0(2) . . ?
C29 C30 C38 122.0(2) . . ?
C31 C30 C38 120.0(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31 120.2 . . ?
N5 C32 C31 121.5(2) . . ?
N5 C32 C33 113.8(2) . . ?
C31 C32 C33 124.6(2) . . ?
N6 C33 C32 113.9(2) . . ?
N6 C33 C34 122.2(2) . . ?
C34 C33 C32 123.8(2) . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(2) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(2) . . ?
C37 C36 H36 120.5 . . ?
N6 C37 C36 122.7(2) . . ?
N6 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C30 120.8(2) . . ?
C43 C38 C30 120.6(2) . . ?
C43 C38 C39 118.5(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C44 120.9(2) . . ?
C42 C41 C40 119.0(2) . . ?
C42 C41 C44 120.1(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.7(2) . . ?
C42 C43 H43 119.6 . . ?
O3 C44 C41 116.5(3) . . ?
O4 C44 O3 125.8(3) . . ?
O4 C44 C41 117.6(2) . . ?

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
Co1 N1 C1 C2 170.75(19) . . . . ?
Co1 N1 C5 C4 -171.9(2) . . . . ?
Co1 N1 C5 C6 6.3(3) . . . . ?
Co1 N2 C6 C5 5.9(3) . . . . ?
Co1 N2 C6 C7 -172.29(19) . . . . ?
Co1 N2 C10 C9 172.53(19) . . . . ?
Co1 N2 C10 C11 -7.0(3) . . . . ?
Co1 N3 C11 C10 2.9(3) . . . . ?
Co1 N3 C11 C12 -177.4(2) . . . . ?
Co1 N3 C15 C14 177.1(2) . . . . ?
Co1 N4 C23 C24 -174.6(2) . . . . ?
Co1 N4 C27 C26 174.5(2) . . . . ?
Co1 N4 C27 C28 -4.0(3) . . . . ?
Co1 N5 C28 C27 -8.0(3) . . . . ?
Co1 N5 C28 C29 171.07(19) . . . . ?
Co1 N5 C32 C31 -173.33(19) . . . . ?
Co1 N5 C32 C33 4.3(3) . . . . ?
Co1 N6 C33 C32 3.0(3) . . . . ?
Co1 N6 C33 C34 -179.3(2) . . . . ?
Co1 N6 C37 C36 -178.99(19) . . . . ?
N1 Co1 N2 C6 -2.05(19) . . . . ?
N1 Co1 N2 C10 -175.6(2) . . . . ?
N1 C1 C2 C3 1.4(4) . . . . ?
N1 C5 C6 N2 -7.8(3) . . . . ?
N1 C5 C6 C7 170.3(2) . . . . ?
N2 C6 C7 C8 0.0(4) . . . . ?
N2 C10 C11 N3 2.2(3) . . . . ?
N2 C10 C11 C12 -177.5(2) . . . . ?
N3 Co1 N2 C6 -179.7(2) . . . . ?
N3 Co1 N2 C10 6.76(19) . . . . ?
N3 C11 C12 C13 -0.3(4) . . . . ?
N4 Co1 N2 C6 -91.40(19) . . . . ?
N4 Co1 N2 C10 95.1(2) . . . . ?
N4 C23 C24 C25 0.0(4) . . . . ?
N4 C27 C28 N5 7.5(3) . . . . ?
N4 C27 C28 C29 -171.5(2) . . . . ?
N5 C28 C29 C30 2.5(4) . . . . ?
N5 C32 C33 N6 -4.6(3) . . . . ?
N5 C32 C33 C34 177.7(2) . . . . ?
N6 Co1 N2 C6 89.56(19) . . . . ?
N6 Co1 N2 C10 -84.0(2) . . . . ?
N6 C33 C34 C35 -1.6(4) . . . . ?
C1 N1 C5 C4 2.8(4) . . . . ?
C1 N1 C5 C6 -179.1(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C3 C4 C5 C6 -178.7(2) . . . . ?
C4 C5 C6 N2 170.3(2) . . . . ?
C4 C5 C6 C7 -11.6(4) . . . . ?
C5 N1 C1 C2 -3.1(4) . . . . ?
C5 C6 C7 C8 -177.9(2) . . . . ?
C6 N2 C10 C9 -1.0(4) . . . . ?
C6 N2 C10 C11 179.5(2) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C8 C16 178.0(2) . . . . ?
C7 C8 C9 C10 1.7(4) . . . . ?
C7 C8 C16 C17 19.2(4) . . . . ?
C7 C8 C16 C21 -161.1(3) . . . . ?
C8 C9 C10 N2 -0.5(4) . . . . ?
C8 C9 C10 C11 178.9(2) . . . . ?
C8 C16 C17 C18 -178.7(2) . . . . ?
C8 C16 C21 C20 -180.0(3) . . . . ?
C9 C8 C16 C17 -161.3(3) . . . . ?
C9 C8 C16 C21 18.3(4) . . . . ?
C9 C10 C11 N3 -177.3(2) . . . . ?
C9 C10 C11 C12 3.0(4) . . . . ?
C10 N2 C6 C5 179.4(2) . . . . ?
C10 N2 C6 C7 1.2(4) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C11 N3 C15 C14 -1.5(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 N3 0.5(4) . . . . ?
C15 N3 C11 C10 -178.3(2) . . . . ?
C15 N3 C11 C12 1.4(4) . . . . ?
C16 C8 C9 C10 -177.8(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C17 C18 C19 C22 176.5(3) . . . . ?
C18 C19 C20 C21 2.8(5) . . . . ?
C18 C19 C22 O1 166.4(3) . . . . ?
C18 C19 C22 O2 -16.2(4) . . . . ?
C19 C20 C21 C16 -1.9(5) . . . . ?
C20 C19 C22 O1 -15.7(4) . . . . ?
C20 C19 C22 O2 161.7(3) . . . . ?
C21 C16 C17 C18 1.6(4) . . . . ?
C22 C19 C20 C21 -175.2(3) . . . . ?
C23 N4 C27 C26 -1.9(4) . . . . ?
C23 N4 C27 C28 179.6(2) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 N4 1.4(4) . . . . ?
C25 C26 C27 C28 179.7(3) . . . . ?
C26 C27 C28 N5 -170.9(2) . . . . ?
C26 C27 C28 C29 10.1(4) . . . . ?
C27 N4 C23 C24 1.2(4) . . . . ?
C27 C28 C29 C30 -178.6(2) . . . . ?
C28 N5 C32 C31 1.6(4) . . . . ?
C28 N5 C32 C33 179.2(2) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C28 C29 C30 C38 -179.5(2) . . . . ?
C29 C30 C31 C32 -3.3(4) . . . . ?
C29 C30 C38 C39 -31.3(4) . . . . ?
C29 C30 C38 C43 150.9(3) . . . . ?
C30 C31 C32 N5 2.0(4) . . . . ?
C30 C31 C32 C33 -175.4(2) . . . . ?
C30 C38 C39 C40 -176.4(3) . . . . ?
C30 C38 C43 C42 176.0(3) . . . . ?
C31 C30 C38 C39 148.1(3) . . . . ?
C31 C30 C38 C43 -29.7(4) . . . . ?
C31 C32 C33 N6 172.9(2) . . . . ?
C31 C32 C33 C34 -4.8(4) . . . . ?
C32 N5 C28 C27 177.1(2) . . . . ?
C32 N5 C28 C29 -3.9(4) . . . . ?
C32 C33 C34 C35 176.0(2) . . . . ?
C33 N6 C37 C36 0.6(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C35 C36 C37 N6 -1.7(4) . . . . ?
C37 N6 C33 C32 -176.7(2) . . . . ?
C37 N6 C33 C34 1.1(4) . . . . ?
C38 C30 C31 C32 177.3(2) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C38 C43 C42 -1.8(4) . . . . ?
C39 C40 C41 C42 -2.5(4) . . . . ?
C39 C40 C41 C44 175.1(3) . . . . ?
C40 C41 C42 C43 2.1(4) . . . . ?
C40 C41 C44 O3 -7.5(4) . . . . ?
C40 C41 C44 O4 174.4(3) . . . . ?
C41 C42 C43 C38 0.1(4) . . . . ?
C42 C41 C44 O3 170.0(3) . . . . ?
C42 C41 C44 O4 -8.1(4) . . . . ?
C43 C38 C39 C40 1.4(4) . . . . ?
C44 C41 C42 C43 -175.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


