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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 2336775'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   17.990(5)
_cell_length_b                   7.8905(19)
_cell_length_c                   24.355(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.540(9)
_cell_angle_gamma                90
_cell_volume                     3418.8(15)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C30 H30 Cl3 Co3 N6 O6 
# Dc =      1.66 Fooo =   1728.00 Mu =     17.25 M =    853.76
# Found Formula = C34 H30 Cl2 Co1 N6 O4 
# Dc =      1.39 FOOO =   1476.00 Mu =      7.05 M =    716.49

_chemical_formula_sum            'C34 H30 Cl2 Co1 N6 O4'
_chemical_formula_moiety         'C34 H30 Cl2 Co1 N6 O4'
_chemical_compound_source        ?
_chemical_formula_weight         716.49


_cell_measurement_reflns_used    328
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.060
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1476
_exptl_absorpt_coefficient_mu    0.705

# Sheldrick geometric approximatio 0.91 0.96 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            32375
_reflns_number_total             6531
_diffrn_reflns_av_R_equivalents  0.020
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6531 
# Theoretical number of reflections is about 13401 


_diffrn_reflns_theta_min         1.318
_diffrn_reflns_theta_max         25.972
_diffrn_measured_fraction_theta_max 0.974

_diffrn_reflns_theta_full        25.193
_diffrn_measured_fraction_theta_full 0.988


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -22
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   2.75
_oxford_diffrn_Wilson_scale      401.47

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.67
_refine_diff_density_max         0.40


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_number_parameters     424
_oxford_refine_ls_R_factor_ref   0.0368
_refine_ls_wR_factor_ref         0.0624
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0003551
_refine_ls_shift/su_mean         0.0000344


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6508
_refine_ls_R_factor_all          0.0557
_refine_ls_wR_factor_all         0.0637

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4605
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_gt          0.0624

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.07 1.27 0.410 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.43051(2) 0.29924(5) 0.707718(16) 0.0280 1.0000 Uani . . . . . .
O1 O 0.43758(10) 0.4592(2) 0.64604(8) 0.0351 1.0000 Uani . . . . . .
O2 O 0.32291(11) 0.3839(2) 0.60594(9) 0.0413 1.0000 Uani . . . . . .
O3 O 0.51658(10) 0.3676(2) 0.76568(8) 0.0338 1.0000 Uani . . . . . .
O4 O 0.42854(10) 0.5705(2) 0.76507(9) 0.0393 1.0000 Uani . . . . . .
N1 N 0.47254(12) 0.0742(3) 0.68379(10) 0.0351 1.0000 Uani . . . . . .
N2 N 0.49134(13) -0.1915(3) 0.67127(10) 0.0421 1.0000 Uani . . . . . .
N3 N 0.33654(12) 0.2343(3) 0.73934(10) 0.0330 1.0000 Uani . . . . . .
N4 N 0.22070(13) 0.1507(3) 0.74715(11) 0.0369 1.0000 Uani . . . . . .
N5 N 0.25656(14) 0.6657(3) 0.54913(11) 0.0481 1.0000 Uani . . . . . .
N6 N 0.64285(13) 0.3950(3) 0.83507(12) 0.0455 1.0000 Uani . . . . . .
C1 C 0.38024(16) 0.4712(4) 0.60602(13) 0.0374 1.0000 Uani . . . . . .
C2 C 0.39087(17) 0.6010(4) 0.56252(13) 0.0410 1.0000 Uani . . . . . .
C3 C 0.46067(17) 0.6309(4) 0.54647(14) 0.0426 1.0000 Uani . . . . . .
C4 C 0.47374(18) 0.7493(4) 0.50755(14) 0.0451 1.0000 Uani . . . . . .
C5 C 0.41348(18) 0.8448(4) 0.48370(14) 0.0479 1.0000 Uani . . . . . .
C6 C 0.34298(17) 0.8169(4) 0.49647(13) 0.0465 1.0000 Uani . . . . . .
C7 C 0.33010(16) 0.7000(4) 0.53698(13) 0.0451 1.0000 Uani . . . . . .
C8 C 0.20101(18) 0.7907(5) 0.55676(14) 0.0509 1.0000 Uani . . . . . .
C9 C 0.12857(19) 0.7425(4) 0.55504(16) 0.0548 1.0000 Uani . . . . . .
C10 C 0.07202(19) 0.8580(5) 0.56440(17) 0.0594 1.0000 Uani . . . . . .
C11 C 0.0946(2) 1.0303(5) 0.57208(16) 0.0598 1.0000 Uani . . . . . .
C12 C 0.16839(19) 1.0804(5) 0.57327(15) 0.0582 1.0000 Uani . . . . . .
C13 C 0.22264(19) 0.9616(4) 0.56547(15) 0.0547 1.0000 Uani . . . . . .
C14 C 0.10636(19) 0.5516(4) 0.54689(16) 0.0586 1.0000 Uani . . . . . .
C15 C 0.49366(15) 0.5122(3) 0.78322(13) 0.0359 1.0000 Uani . . . . . .
C16 C 0.55113(15) 0.6174(4) 0.82066(14) 0.0396 1.0000 Uani . . . . . .
C17 C 0.52551(16) 0.7853(4) 0.83128(14) 0.0444 1.0000 Uani . . . . . .
C18 C 0.57462(17) 0.8886(4) 0.86575(14) 0.0486 1.0000 Uani . . . . . .
C19 C 0.64581(18) 0.8361(4) 0.88688(15) 0.0491 1.0000 Uani . . . . . .
C20 C 0.66938(17) 0.6738(4) 0.87586(14) 0.0460 1.0000 Uani . . . . . .
C21 C 0.61972(16) 0.5600(4) 0.84497(14) 0.0429 1.0000 Uani . . . . . .
C22 C 0.70438(16) 0.3083(4) 0.86479(15) 0.0475 1.0000 Uani . . . . . .
C23 C 0.74530(16) 0.1889(4) 0.83919(14) 0.0496 1.0000 Uani . . . . . .
C24 C 0.80225(18) 0.1018(4) 0.87143(16) 0.0533 1.0000 Uani . . . . . .
C25 C 0.81609(17) 0.1165(4) 0.92940(15) 0.0510 1.0000 Uani . . . . . .
C26 C 0.77199(16) 0.2281(4) 0.95515(15) 0.0518 1.0000 Uani . . . . . .
C27 C 0.71530(16) 0.3184(4) 0.92299(15) 0.0493 1.0000 Uani . . . . . .
C28 C 0.73091(17) 0.1706(4) 0.77583(14) 0.0538 1.0000 Uani . . . . . .
C29 C 0.44533(17) -0.0795(4) 0.68636(13) 0.0394 1.0000 Uani . . . . . .
C30 C 0.55403(18) -0.1159(4) 0.65958(14) 0.0457 1.0000 Uani . . . . . .
C31 C 0.53841(16) 0.0525(4) 0.66607(13) 0.0419 1.0000 Uani . . . . . .
C32 C 0.26975(14) 0.1900(4) 0.71249(12) 0.0368 1.0000 Uani . . . . . .
C33 C 0.25639(16) 0.1613(4) 0.79762(14) 0.0403 1.0000 Uani . . . . . .
C34 C 0.32811(15) 0.2232(4) 0.79369(13) 0.0389 1.0000 Uani . . . . . .
Cl1 Cl -0.02024(5) 0.80546(14) 0.56449(5) 0.0725 1.0000 Uani . . . . . .
Cl2 Cl 0.85935(5) -0.03700(12) 0.83965(4) 0.0648 1.0000 Uani . . . . . .
H21 H 0.4903 -0.2982 0.6807 0.0508 1.0000 Uiso R . . . . .
H31 H 0.5022 0.5677 0.5631 0.0504 1.0000 Uiso R . . . . .
H41 H 0.5217 0.7620 0.4971 0.0533 1.0000 Uiso R . . . . .
H51 H 0.4211 0.9311 0.4590 0.0570 1.0000 Uiso R . . . . .
H61 H 0.6430 0.3805 0.8005 0.0547 1.0000 Uiso R . . . . .
H111 H 0.0581 1.1118 0.5765 0.0719 1.0000 Uiso R . . . . .
H121 H 0.1820 1.1928 0.5790 0.0696 1.0000 Uiso R . . . . .
H131 H 0.2722 0.9940 0.5661 0.0657 1.0000 Uiso R . . . . .
H141 H 0.1146 0.4974 0.5827 0.0876 1.0000 Uiso R . . . . .
H142 H 0.0533 0.5472 0.5327 0.0878 1.0000 Uiso R . . . . .
H143 H 0.1355 0.4988 0.5216 0.0875 1.0000 Uiso R . . . . .
H171 H 0.4773 0.8219 0.8152 0.0523 1.0000 Uiso R . . . . .
H181 H 0.5574 0.9970 0.8745 0.0580 1.0000 Uiso R . . . . .
H191 H 0.6773 0.9073 0.9095 0.0584 1.0000 Uiso R . . . . .
H201 H 0.7187 0.6387 0.8894 0.0538 1.0000 Uiso R . . . . .
H251 H 0.8538 0.0543 0.9506 0.0606 1.0000 Uiso R . . . . .
H261 H 0.7792 0.2402 0.9938 0.0614 1.0000 Uiso R . . . . .
H271 H 0.6832 0.3865 0.9401 0.0589 1.0000 Uiso R . . . . .
H281 H 0.6816 0.1243 0.7653 0.0808 1.0000 Uiso R . . . . .
H282 H 0.7351 0.2801 0.7593 0.0807 1.0000 Uiso R . . . . .
H283 H 0.7681 0.0946 0.7641 0.0805 1.0000 Uiso R . . . . .
H291 H 0.3979 -0.1069 0.6972 0.0466 1.0000 Uiso R . . . . .
H301 H 0.5965 -0.1654 0.6493 0.0542 1.0000 Uiso R . . . . .
H311 H 0.5701 0.1428 0.6599 0.0499 1.0000 Uiso R . . . . .
H321 H 0.2588 0.1863 0.6738 0.0438 1.0000 Uiso R . . . . .
H331 H 0.2370 0.1341 0.8304 0.0473 1.0000 Uiso R . . . . .
H341 H 0.3650 0.2511 0.8234 0.0469 1.0000 Uiso R . . . . .
H342 H 0.3025 0.8752 0.4775 0.0564 1.0000 Uiso R . . . . .
H343 H 0.2521 0.5740 0.5666 0.0575 1.0000 Uiso R . . . . .
H344 H 0.1730 0.1362 0.7383 0.0436 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.069986(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O1 . 1.980(2) yes
Co1 . O3 . 2.0078(18) yes
Co1 . N1 . 2.048(2) yes
Co1 . N3 . 2.025(2) yes
O1 . C1 . 1.313(3) yes
O2 . C1 . 1.240(3) yes
O3 . C15 . 1.306(3) yes
O4 . C15 . 1.275(3) yes
N1 . C29 . 1.313(3) yes
N1 . C31 . 1.331(4) yes
N2 . C29 . 1.301(4) yes
N2 . C30 . 1.343(4) yes
N2 . H21 . 0.873 no
N3 . C32 . 1.327(3) yes
N3 . C34 . 1.357(4) yes
N4 . C32 . 1.345(3) yes
N4 . C33 . 1.302(4) yes
N4 . H344 . 0.861 no
N5 . C7 . 1.424(4) yes
N5 . C8 . 1.435(4) yes
N5 . H343 . 0.850 no
N6 . C21 . 1.398(4) yes
N6 . C22 . 1.407(4) yes
N6 . H61 . 0.851 no
C1 . C2 . 1.506(4) yes
C2 . C3 . 1.390(4) yes
C2 . C7 . 1.411(4) yes
C3 . C4 . 1.376(4) yes
C3 . H31 . 0.938 no
C4 . C5 . 1.376(4) yes
C4 . H41 . 0.941 no
C5 . C6 . 1.368(4) yes
C5 . H51 . 0.933 no
C6 . C7 . 1.395(4) yes
C6 . H342 . 0.924 no
C8 . C9 . 1.352(4) yes
C8 . C13 . 1.411(5) yes
C9 . C10 . 1.409(5) yes
C9 . C14 . 1.563(5) yes
C10 . C11 . 1.424(5) yes
C10 . Cl1 . 1.711(4) yes
C11 . C12 . 1.381(5) yes
C11 . H111 . 0.937 no
C12 . C13 . 1.387(4) yes
C12 . H121 . 0.925 no
C13 . H131 . 0.925 no
C14 . H141 . 0.962 no
C14 . H142 . 0.967 no
C14 . H143 . 0.960 no
C15 . C16 . 1.520(4) yes
C16 . C17 . 1.439(4) yes
C16 . C21 . 1.364(4) yes
C17 . C18 . 1.389(4) yes
C17 . H171 . 0.943 no
C18 . C19 . 1.371(4) yes
C18 . H181 . 0.945 no
C19 . C20 . 1.388(4) yes
C19 . H191 . 0.920 no
C20 . C21 . 1.404(4) yes
C20 . H201 . 0.941 no
C22 . C23 . 1.398(4) yes
C22 . C27 . 1.404(5) yes
C23 . C24 . 1.378(4) yes
C23 . C28 . 1.533(4) yes
C24 . C25 . 1.401(5) yes
C24 . Cl2 . 1.758(4) yes
C25 . C26 . 1.395(4) yes
C25 . H251 . 0.929 no
C26 . C27 . 1.387(4) yes
C26 . H261 . 0.937 no
C27 . H271 . 0.931 no
C28 . H281 . 0.959 no
C28 . H282 . 0.961 no
C28 . H283 . 0.973 no
C29 . H291 . 0.955 no
C30 . C31 . 1.372(4) yes
C30 . H301 . 0.925 no
C31 . H311 . 0.938 no
C32 . H321 . 0.935 no
C33 . C34 . 1.396(4) yes
C33 . H331 . 0.941 no
C34 . H341 . 0.933 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Co1 . O3 . 103.45(8) yes
O1 . Co1 . N1 . 105.58(9) yes
O3 . Co1 . N1 . 98.86(9) yes
O1 . Co1 . N3 . 126.94(8) yes
O3 . Co1 . N3 . 113.63(9) yes
N1 . Co1 . N3 . 104.67(9) yes
Co1 . O1 . C1 . 118.51(18) yes
Co1 . O3 . C15 . 102.50(16) yes
Co1 . N1 . C29 . 129.1(2) yes
Co1 . N1 . C31 . 126.03(19) yes
C29 . N1 . C31 . 104.6(2) yes
C29 . N2 . C30 . 110.3(3) yes
C29 . N2 . H21 . 122.8 no
C30 . N2 . H21 . 122.3 no
Co1 . N3 . C32 . 128.7(2) yes
Co1 . N3 . C34 . 127.42(18) yes
C32 . N3 . C34 . 103.9(2) yes
C32 . N4 . C33 . 107.5(2) yes
C32 . N4 . H344 . 126.5 no
C33 . N4 . H344 . 125.4 no
C7 . N5 . C8 . 125.6(3) yes
C7 . N5 . H343 . 115.3 no
C8 . N5 . H343 . 113.6 no
C21 . N6 . C22 . 126.6(3) yes
C21 . N6 . H61 . 109.9 no
C22 . N6 . H61 . 109.1 no
O1 . C1 . O2 . 121.5(3) yes
O1 . C1 . C2 . 113.8(2) yes
O2 . C1 . C2 . 124.7(3) yes
C1 . C2 . C3 . 121.9(3) yes
C1 . C2 . C7 . 121.0(3) yes
C3 . C2 . C7 . 117.1(3) yes
C2 . C3 . C4 . 124.3(3) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 116.8 no
C3 . C4 . C5 . 117.3(3) yes
C3 . C4 . H41 . 121.1 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . C6 . 121.0(3) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 121.6(3) yes
C5 . C6 . H342 . 119.7 no
C7 . C6 . H342 . 118.7 no
N5 . C7 . C2 . 119.1(3) yes
N5 . C7 . C6 . 122.0(3) yes
C2 . C7 . C6 . 118.6(3) yes
N5 . C8 . C9 . 119.3(3) yes
N5 . C8 . C13 . 119.6(3) yes
C9 . C8 . C13 . 121.1(3) yes
C8 . C9 . C10 . 121.9(3) yes
C8 . C9 . C14 . 120.1(3) yes
C10 . C9 . C14 . 117.8(3) yes
C9 . C10 . C11 . 116.1(3) yes
C9 . C10 . Cl1 . 124.6(3) yes
C11 . C10 . Cl1 . 119.3(3) yes
C10 . C11 . C12 . 122.1(3) yes
C10 . C11 . H111 . 118.6 no
C12 . C11 . H111 . 119.3 no
C11 . C12 . C13 . 119.8(3) yes
C11 . C12 . H121 . 120.7 no
C13 . C12 . H121 . 119.5 no
C8 . C13 . C12 . 118.9(3) yes
C8 . C13 . H131 . 120.7 no
C12 . C13 . H131 . 120.4 no
C9 . C14 . H141 . 108.1 no
C9 . C14 . H142 . 107.5 no
H141 . C14 . H142 . 108.6 no
C9 . C14 . H143 . 110.3 no
H141 . C14 . H143 . 111.2 no
H142 . C14 . H143 . 111.1 no
O3 . C15 . O4 . 121.4(2) yes
O3 . C15 . C16 . 117.0(2) yes
O4 . C15 . C16 . 121.3(2) yes
C15 . C16 . C17 . 113.8(2) yes
C15 . C16 . C21 . 124.8(3) yes
C17 . C16 . C21 . 121.4(3) yes
C16 . C17 . C18 . 117.2(3) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 122.3 no
C17 . C18 . C19 . 121.6(3) yes
C17 . C18 . H181 . 117.8 no
C19 . C18 . H181 . 120.6 no
C18 . C19 . C20 . 120.1(3) yes
C18 . C19 . H191 . 119.9 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.4(3) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 119.4 no
C20 . C21 . N6 . 120.4(3) yes
C20 . C21 . C16 . 118.9(3) yes
N6 . C21 . C16 . 120.5(3) yes
N6 . C22 . C23 . 121.6(3) yes
N6 . C22 . C27 . 118.2(3) yes
C23 . C22 . C27 . 119.0(3) yes
C22 . C23 . C24 . 118.6(3) yes
C22 . C23 . C28 . 119.4(3) yes
C24 . C23 . C28 . 121.8(3) yes
C23 . C24 . C25 . 122.6(3) yes
C23 . C24 . Cl2 . 119.6(3) yes
C25 . C24 . Cl2 . 117.8(2) yes
C24 . C25 . C26 . 118.5(3) yes
C24 . C25 . H251 . 121.5 no
C26 . C25 . H251 . 120.0 no
C25 . C26 . C27 . 119.3(3) yes
C25 . C26 . H261 . 120.9 no
C27 . C26 . H261 . 119.7 no
C22 . C27 . C26 . 121.4(3) yes
C22 . C27 . H271 . 118.8 no
C26 . C27 . H271 . 119.8 no
C23 . C28 . H281 . 108.4 no
C23 . C28 . H282 . 109.0 no
H281 . C28 . H282 . 110.9 no
C23 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 109.7 no
H282 . C28 . H283 . 109.4 no
N1 . C29 . N2 . 110.9(3) yes
N1 . C29 . H291 . 125.3 no
N2 . C29 . H291 . 123.8 no
N2 . C30 . C31 . 102.3(3) yes
N2 . C30 . H301 . 128.5 no
C31 . C30 . H301 . 129.2 no
C30 . C31 . N1 . 111.7(3) yes
C30 . C31 . H311 . 125.3 no
N1 . C31 . H311 . 123.0 no
N4 . C32 . N3 . 112.5(3) yes
N4 . C32 . H321 . 124.5 no
N3 . C32 . H321 . 123.1 no
N4 . C33 . C34 . 106.8(3) yes
N4 . C33 . H331 . 126.3 no
C34 . C33 . H331 . 126.9 no
C33 . C34 . N3 . 109.1(3) yes
C33 . C34 . H341 . 126.0 no
N3 . C34 . H341 . 124.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H21 . O1 1_545 138 0.87 2.25 2.955(5) yes
N5 . H343 . O2 . 138 0.85 2.10 2.792(5) yes
N4 . H344 . O4 3_546 166 0.86 1.89 2.731(5) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2336777'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.9854(14)
_cell_length_b                   10.3306(17)
_cell_length_c                   13.136(2)
_cell_angle_alpha                111.673(9)
_cell_angle_beta                 91.634(9)
_cell_angle_gamma                109.250(8)
_cell_volume                     1171.3(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C40 H40 Cl8 Co4 N8 O8 
# Dc =      1.81 Fooo =    644.00 Mu =     19.10 M =   1280.16
# Found Formula = C48 H44 Cl4 Co1 N6 O6 
# Dc =      1.42 FOOO =    517.00 Mu =      6.50 M =   1001.66

_chemical_formula_sum            'C48 H44 Cl4 Co1 N6 O6'
_chemical_formula_moiety         'C48 H44 Cl4 Co1 N6 O6'
_chemical_compound_source        ?
_chemical_formula_weight         1001.66


_cell_measurement_reflns_used    193
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_min          0.170
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             517
_exptl_absorpt_coefficient_mu    0.650

# Sheldrick geometric approximatio 0.89 0.90 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            23179
_reflns_number_total             4530
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4530 
# Theoretical number of reflections is about 9230 


_diffrn_reflns_theta_min         1.693
_diffrn_reflns_theta_max         26.021
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -12
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   3.39
_oxford_diffrn_Wilson_scale      88.35

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.37
_refine_diff_density_max         0.74


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     6
_refine_ls_number_parameters     295
_oxford_refine_ls_R_factor_ref   0.0446
_refine_ls_wR_factor_ref         0.0777
_refine_ls_goodness_of_fit_ref   1.0001
_refine_ls_shift/su_max          0.0002678
_refine_ls_shift/su_mean         0.0000177


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4512
_refine_ls_R_factor_all          0.0682
_refine_ls_wR_factor_all         0.0810

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3205
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_gt          0.0777

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.5000 0.5000 0.5000 0.0330 1.0000 Uani S . . . . .
O1 O 0.6436(2) 0.5411(3) 0.63752(19) 0.0360 1.0000 Uani . . . . . .
O2 O 0.7720(3) 0.7833(3) 0.6972(2) 0.0465 1.0000 Uani . . . . . .
O3 O 0.4297(2) 0.2700(2) 0.46270(19) 0.0382 1.0000 Uani . . . . . .
N2 N 0.3389(3) 0.5230(3) 0.6096(2) 0.0364 1.0000 Uani . . . . . .
N3 N 0.6705(3) 0.3999(4) 0.7629(3) 0.0472 1.0000 Uani . . . . . .
N4 N 0.3065(4) 0.0871(4) 0.5794(3) 0.0626 1.0000 Uani . . . . . .
Cl1 Cl 0.40816(13) 0.38393(14) 0.86073(11) 0.0740 1.0000 Uani . . . . . .
Cl2 Cl 0.83150(12) 0.19078(14) 0.71289(10) 0.0670 1.0000 Uani . U . . . .
C1 C 0.7397(3) 0.6617(4) 0.7058(3) 0.0347 1.0000 Uani . . . . . .
C2 C 0.8152(3) 0.6559(4) 0.8029(3) 0.0364 1.0000 Uani . . . . . .
C3 C 0.9269(4) 0.7855(4) 0.8730(3) 0.0421 1.0000 Uani . . . . . .
C4 C 0.9970(4) 0.7975(5) 0.9686(3) 0.0471 1.0000 Uani . . . . . .
C5 C 0.9558(4) 0.6755(5) 0.9959(3) 0.0466 1.0000 Uani . . . . . .
C6 C 0.8470(4) 0.5453(4) 0.9285(3) 0.0431 1.0000 Uani . . . . . .
C7 C 0.7760(4) 0.5320(4) 0.8310(3) 0.0383 1.0000 Uani . . . . . .
C8 C 0.6174(4) 0.2785(4) 0.7950(3) 0.0481 1.0000 Uani . . . . . .
C9 C 0.4962(4) 0.2601(5) 0.8467(3) 0.0544 1.0000 Uani . . . . . .
C10 C 0.4452(5) 0.1440(5) 0.8850(4) 0.0604 1.0000 Uani . . . . . .
C11 C 0.5200(5) 0.0516(5) 0.8665(4) 0.0593 1.0000 Uani . . . . . .
C12 C 0.6372(5) 0.0616(5) 0.8151(3) 0.0588 1.0000 Uani . . . . . .
C13 C 0.6881(5) 0.1765(5) 0.7791(4) 0.0591 1.0000 Uani . U . . . .
C14 C 0.3159(5) 0.1278(6) 0.9363(4) 0.0804 1.0000 Uani . . . . . .
C15 C 0.2015(4) 0.4480(4) 0.5698(3) 0.0466 1.0000 Uani . . . . . .
C16 C 0.0942(4) 0.4583(5) 0.6364(4) 0.0525 1.0000 Uani . . . . . .
C17 C 0.1363(4) 0.5456(5) 0.7442(4) 0.0525 1.0000 Uani . . . . . .
C18 C 0.2772(4) 0.6256(5) 0.7887(3) 0.0554 1.0000 Uani . . . . . .
C19 C 0.3773(4) 0.6096(4) 0.7168(3) 0.0482 1.0000 Uani . . . . . .
C20 C 0.3404(5) -0.0240(5) 0.5808(4) 0.0628 1.0000 Uani . . . . . .
C21 C 0.2638(5) -0.1363(5) 0.6059(4) 0.0647 1.0000 Uani . . . . . .
C22 C 0.1325(5) -0.1371(5) 0.6357(4) 0.0667 1.0000 Uani . . . . . .
C23 C 0.0938(5) -0.0259(5) 0.6367(4) 0.0702 1.0000 Uani . . . . . .
C24 C 0.1779(5) 0.0829(5) 0.6088(4) 0.0695 1.0000 Uani . . . . . .
H31 H 0.9542 0.8686 0.8556 0.0501 1.0000 Uiso R . . . . .
H32 H 0.3657 0.2361 0.4093 0.0573 1.0000 Uiso R . . . . .
H41 H 1.0697 0.8856 1.0138 0.0567 1.0000 Uiso R . . . . .
H51 H 1.0010 0.6831 1.0619 0.0560 1.0000 Uiso R . . . . .
H61 H 0.8220 0.4640 0.9472 0.0520 1.0000 Uiso R . . . . .
H111 H 0.4885 -0.0291 0.8897 0.0716 1.0000 Uiso R . . . . .
H121 H 0.6803 -0.0115 0.8050 0.0711 1.0000 Uiso R . . . . .
H141 H 0.2424 0.1240 0.8849 0.1211 1.0000 Uiso R . . . . .
H142 H 0.2936 0.0345 0.9466 0.1212 1.0000 Uiso R . . . . .
H143 H 0.3442 0.2161 1.0057 0.1211 1.0000 Uiso R . . . . .
H151 H 0.1736 0.3852 0.4925 0.0558 1.0000 Uiso R . . . . .
H161 H -0.0044 0.4048 0.6045 0.0636 1.0000 Uiso R . . . . .
H171 H 0.0686 0.5491 0.7893 0.0632 1.0000 Uiso R . . . . .
H181 H 0.3068 0.6898 0.8647 0.0673 1.0000 Uiso R . . . . .
H191 H 0.4746 0.6625 0.7459 0.0584 1.0000 Uiso R . . . . .
H201 H 0.4288 -0.0249 0.5613 0.0765 1.0000 Uiso R . . . . .
H211 H 0.2943 -0.2115 0.6035 0.0784 1.0000 Uiso R . . . . .
H221 H 0.0733 -0.2133 0.6544 0.0803 1.0000 Uiso R . . . . .
H231 H 0.0057 -0.0222 0.6579 0.0852 1.0000 Uiso R . . . . .
H241 H 0.1494 0.1608 0.6110 0.0836 1.0000 Uiso R . . . . .
H242 H 0.6371 0.3912 0.6981 0.0570 1.0000 Uiso R . . . . .
H243 H 0.4269 0.2267 0.5025 0.0575 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.16213(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N2 2_666 2.201(3) yes
Co1 . O3 2_666 2.097(2) yes
Co1 . O1 2_666 2.094(2) yes
Co1 . O1 . 2.094(2) yes
Co1 . O3 . 2.097(2) yes
Co1 . N2 . 2.201(3) yes
O1 . C1 . 1.271(4) yes
O2 . C1 . 1.238(4) yes
O3 . H32 . 0.818 no
O3 . H243 . 0.799 no
N2 . C15 . 1.309(4) yes
N2 . C19 . 1.320(4) yes
N3 . C7 . 1.367(4) yes
N3 . C8 . 1.413(5) yes
N3 . H242 . 0.867 no
N4 . C20 . 1.304(5) yes
N4 . C24 . 1.343(5) yes
Cl1 . C9 . 1.738(4) yes
Cl2 . C13 . 1.690(4) yes
C1 . C2 . 1.494(5) yes
C2 . C3 . 1.389(5) yes
C2 . C7 . 1.398(5) yes
C3 . C4 . 1.364(5) yes
C3 . H31 . 0.926 no
C4 . C5 . 1.374(5) yes
C4 . H41 . 0.921 no
C5 . C6 . 1.370(5) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.384(5) yes
C6 . H61 . 0.920 no
C8 . C9 . 1.398(5) yes
C8 . C13 . 1.410(5) yes
C9 . C10 . 1.417(6) yes
C10 . C11 . 1.356(6) yes
C10 . C14 . 1.462(5) yes
C11 . C12 . 1.361(5) yes
C11 . H111 . 0.952 no
C12 . C13 . 1.387(6) yes
C12 . H121 . 0.958 no
C14 . H141 . 0.963 no
C14 . H142 . 0.977 no
C14 . H143 . 0.972 no
C15 . C16 . 1.409(5) yes
C15 . H151 . 0.953 no
C16 . C17 . 1.330(5) yes
C16 . H161 . 0.947 no
C17 . C18 . 1.354(5) yes
C17 . H171 . 0.912 no
C18 . C19 . 1.403(5) yes
C18 . H181 . 0.943 no
C19 . H191 . 0.929 no
C20 . C21 . 1.323(6) yes
C20 . H201 . 0.928 no
C21 . C22 . 1.377(6) yes
C21 . H211 . 0.914 no
C22 . C23 . 1.323(6) yes
C22 . H221 . 0.934 no
C23 . C24 . 1.344(6) yes
C23 . H231 . 0.938 no
C24 . H241 . 0.929 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 2_666 Co1 . O3 2_666 90.42(9) yes
N2 2_666 Co1 . O1 2_666 88.18(10) yes
O3 2_666 Co1 . O1 2_666 89.49(9) yes
N2 2_666 Co1 . O1 . 91.82(10) yes
O3 2_666 Co1 . O1 . 90.51(9) yes
O1 2_666 Co1 . O1 . 179.995 yes
N2 2_666 Co1 . O3 . 89.58(9) yes
O3 2_666 Co1 . O3 . 179.995 yes
O1 2_666 Co1 . O3 . 90.51(9) yes
O1 . Co1 . O3 . 89.49(9) yes
N2 2_666 Co1 . N2 . 179.995 yes
O3 2_666 Co1 . N2 . 89.58(9) yes
O1 2_666 Co1 . N2 . 91.82(9) yes
O1 . Co1 . N2 . 88.18(9) yes
O3 . Co1 . N2 . 90.42(9) yes
Co1 . O1 . C1 . 131.0(2) yes
Co1 . O3 . H32 . 101.5 no
Co1 . O3 . H243 . 130.5 no
H32 . O3 . H243 . 120.1 no
Co1 . N2 . C15 . 120.4(2) yes
Co1 . N2 . C19 . 121.5(2) yes
C15 . N2 . C19 . 118.2(3) yes
C7 . N3 . C8 . 121.8(3) yes
C7 . N3 . H242 . 118.2 no
C8 . N3 . H242 . 120.0 no
C20 . N4 . C24 . 113.5(4) yes
O1 . C1 . O2 . 123.7(3) yes
O1 . C1 . C2 . 117.6(3) yes
O2 . C1 . C2 . 118.6(3) yes
C1 . C2 . C3 . 117.3(3) yes
C1 . C2 . C7 . 124.4(3) yes
C3 . C2 . C7 . 118.2(3) yes
C2 . C3 . C4 . 122.8(4) yes
C2 . C3 . H31 . 119.3 no
C4 . C3 . H31 . 117.9 no
C3 . C4 . C5 . 118.4(4) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 121.0 no
C4 . C5 . C6 . 120.6(4) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 120.2 no
C5 . C6 . C7 . 121.4(4) yes
C5 . C6 . H61 . 119.5 no
C7 . C6 . H61 . 119.1 no
C2 . C7 . C6 . 118.7(3) yes
C2 . C7 . N3 . 120.6(3) yes
C6 . C7 . N3 . 120.7(3) yes
N3 . C8 . C9 . 120.5(3) yes
N3 . C8 . C13 . 120.9(4) yes
C9 . C8 . C13 . 118.6(4) yes
Cl1 . C9 . C8 . 117.4(3) yes
Cl1 . C9 . C10 . 121.0(3) yes
C8 . C9 . C10 . 121.6(4) yes
C9 . C10 . C11 . 115.7(4) yes
C9 . C10 . C14 . 119.4(4) yes
C11 . C10 . C14 . 124.9(4) yes
C10 . C11 . C12 . 125.6(4) yes
C10 . C11 . H111 . 118.6 no
C12 . C11 . H111 . 115.8 no
C11 . C12 . C13 . 118.5(4) yes
C11 . C12 . H121 . 118.5 no
C13 . C12 . H121 . 123.0 no
C8 . C13 . C12 . 119.8(4) yes
C8 . C13 . Cl2 . 120.2(3) yes
C12 . C13 . Cl2 . 119.9(3) yes
C10 . C14 . H141 . 106.5 no
C10 . C14 . H142 . 105.2 no
H141 . C14 . H142 . 112.9 no
C10 . C14 . H143 . 104.6 no
H141 . C14 . H143 . 113.2 no
H142 . C14 . H143 . 113.4 no
N2 . C15 . C16 . 122.6(4) yes
N2 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 119.1 no
C15 . C16 . C17 . 117.8(4) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 121.8 no
C16 . C17 . C18 . 121.5(4) yes
C16 . C17 . H171 . 118.9 no
C18 . C17 . H171 . 119.6 no
C17 . C18 . C19 . 117.2(4) yes
C17 . C18 . H181 . 121.4 no
C19 . C18 . H181 . 121.4 no
C18 . C19 . N2 . 122.7(4) yes
C18 . C19 . H191 . 118.5 no
N2 . C19 . H191 . 118.8 no
N4 . C20 . C21 . 128.0(4) yes
N4 . C20 . H201 . 116.1 no
C21 . C20 . H201 . 115.9 no
C20 . C21 . C22 . 117.0(4) yes
C20 . C21 . H211 . 122.8 no
C22 . C21 . H211 . 120.2 no
C21 . C22 . C23 . 117.3(4) yes
C21 . C22 . H221 . 121.2 no
C23 . C22 . H221 . 121.5 no
C22 . C23 . C24 . 121.7(5) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 118.8 no
C23 . C24 . N4 . 122.5(4) yes
C23 . C24 . H241 . 120.4 no
N4 . C24 . H241 . 117.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O3 . H32 . O2 2_666 163 0.82 1.84 2.636(6) yes
O3 . H32 . C1 2_666 137 0.82 2.52 3.160(6) yes
C12 . H121 . O2 1_545 156 0.96 2.54 3.443(6) yes
N3 . H242 . O1 . 132 0.87 1.97 2.631(6) yes
O3 . H243 . N4 . 150 0.80 2.13 2.855(6) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 0 2 x .
-3 1 2 x .
-4 2 3 x .
-2 1 2 x .
-2 1 1 x .
-4 1 3 x .
-3 2 2 x .
-3 1 3 x .
-4 0 2 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2336778'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   37.393(2)
_cell_length_b                   9.5275(5)
_cell_length_c                   9.8887(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.9463(18)
_cell_angle_gamma                90
_cell_volume                     3521.0(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C60 H60 Cl6 Co6 N12 O12 
# Dc =      1.61 Fooo =   1728.00 Mu =     16.75 M =   1707.52
# Found Formula = C61 H60 Cl8 Co2 N6 O15 
# Dc =      1.43 FOOO =   1556.00 Mu =      8.40 M =   1518.67

_chemical_formula_sum            'C61 H60 Cl8 Co2 N6 O15'
_chemical_formula_moiety         'C61 H60 Cl8 Co2 N6 O15'
_chemical_compound_source        ?
_chemical_formula_weight         1518.67


_cell_measurement_reflns_used    188
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale pink'
_exptl_crystal_size_min          0.210
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1556
_exptl_absorpt_coefficient_mu    0.840

# Sheldrick geometric approximatio 0.81 0.84 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            20090
_reflns_number_total             3362
_diffrn_reflns_av_R_equivalents  0.028
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 3362 
# Theoretical number of reflections is about 6737 


_diffrn_reflns_theta_min         1.090
_diffrn_reflns_theta_max         25.815
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.299
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_reflns_limit_h_min              -45
_reflns_limit_h_max              45
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   3.74
_oxford_diffrn_Wilson_scale      246.40

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.55
_refine_diff_density_max         0.84


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     22
_refine_ls_number_parameters     221
_oxford_refine_ls_R_factor_ref   0.0578
_refine_ls_wR_factor_ref         0.1331
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0010890
_refine_ls_shift/su_mean         0.0000277


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        3353
_refine_ls_R_factor_all          0.0752
_refine_ls_wR_factor_all         0.1433

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2590
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_gt          0.1331

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.83 6.31 1.81 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.5000 0.08752(11) 0.2500 0.0537 1.0000 Uani S T . . . .
O1 O 0.54490(7) 0.0854(4) 0.1282(3) 0.0601 1.0000 Uani . . . . . .
O2 O 0.57600(9) 0.2523(5) 0.2309(6) 0.1053 1.0000 Uani . . . . . .
O3 O 0.5243(3) -0.0724(12) 0.3674(11) 0.118(2) 0.5000 Uiso . U . . 1 .
O4 O 0.4766(3) 0.2311(13) 0.1180(11) 0.124(3) 0.5000 Uiso . U . . 1 .
O5 O 0.46672(18) 0.1118(8) 0.0749(7) 0.0645(16) 0.5000 Uiso . U . . 4 .
O6 O 0.5090(4) 0.3116(15) 0.2712(17) 0.078(4) 0.2500 Uiso . U . . 2 .
N1 N 0.65206(9) 0.2413(3) 0.2750(4) 0.0449 1.0000 Uani . . . . . .
N2 N 0.4969(4) -0.1308(11) 0.2268(9) 0.056(4) 0.2500 Uiso D . . . 2 .
N3 N 0.5598(5) -0.421(2) 0.2183(11) 0.134(10) 0.2500 Uiso D . . . 2 .
Cl1 Cl 0.73045(3) 0.19953(11) 0.20984(11) 0.0501 1.0000 Uani . . . . . .
Cl2 Cl 0.62136(3) 0.45282(13) 0.46234(14) 0.0677 1.0000 Uani . . . . . .
C1 C 0.57307(11) 0.1546(6) 0.1478(5) 0.0591 1.0000 Uani . . . . . .
C2 C 0.60637(10) 0.1110(5) 0.0738(4) 0.0548 1.0000 Uani . . . . . .
C3 C 0.63079(10) 0.0272(4) 0.1676(4) 0.0443 1.0000 Uani . . . . . .
C4 C 0.63201(12) -0.1178(5) 0.1576(5) 0.0579 1.0000 Uani . . . . . .
C5 C 0.65408(13) -0.1972(5) 0.2414(5) 0.0622 1.0000 Uani . . . . . .
C6 C 0.67489(12) -0.1324(5) 0.3417(5) 0.0542 1.0000 Uani . . . . . .
C7 C 0.67400(10) 0.0116(4) 0.3537(4) 0.0449 1.0000 Uani . . . . . .
C8 C 0.65277(9) 0.0930(4) 0.2668(4) 0.0409 1.0000 Uani . . . . . .
C9 C 0.67705(10) 0.3202(4) 0.3491(4) 0.0392 1.0000 Uani . . . . . .
C10 C 0.71394(10) 0.3104(4) 0.3322(4) 0.0394 1.0000 Uani . . . . . .
C11 C 0.73854(11) 0.3896(4) 0.4062(4) 0.0484 1.0000 Uani . . . . . .
C12 C 0.72707(13) 0.4867(5) 0.4972(4) 0.0550 1.0000 Uani . . . . . .
C13 C 0.69078(13) 0.5068(5) 0.5124(4) 0.0545 1.0000 Uani . . . . . .
C14 C 0.66681(11) 0.4240(4) 0.4403(4) 0.0451 1.0000 Uani . . . . . .
C15 C 0.5284(4) -0.1999(14) 0.2334(10) 0.067(5) 0.2500 Uiso D . . . 2 .
C16 C 0.5271(4) -0.3452(14) 0.2123(10) 0.101(8) 0.2500 Uiso D . . . 2 .
C17 C 0.4943(5) -0.4133(14) 0.1875(10) 0.143(14) 0.2500 Uiso D . . . 2 .
C18 C 0.4624(4) -0.3365(16) 0.1847(10) 0.109(9) 0.2500 Uiso D . . . 2 .
C19 C 0.4645(3) -0.1912(15) 0.2042(9) 0.070(5) 0.2500 Uiso D . . . 2 .
H11 H 0.6321 0.2591 0.3129 0.0541 1.0000 Uiso R . . . . .
H21 H 0.6187 0.1948 0.0442 0.0669 1.0000 Uiso R . . . . .
H22 H 0.5994 0.0542 -0.0041 0.0670 1.0000 Uiso R . . . . .
H31 H 0.5794 -0.3796 0.2395 0.1529 0.2500 Uiso R . . . 2 .
H32 H 0.5597 -0.5076 0.1995 0.1529 0.2500 Uiso R . . . 2 .
H41 H 0.6178 -0.1628 0.0914 0.0690 1.0000 Uiso R . . . . .
H51 H 0.6548 -0.2946 0.2326 0.0721 1.0000 Uiso R . . . . .
H61 H 0.6897 -0.1854 0.4000 0.0641 1.0000 Uiso R . . . . .
H62 H 0.4918 0.3446 0.3126 0.0920 0.2500 Uiso R . . . 2 .
H71 H 0.6877 0.0567 0.4218 0.0540 1.0000 Uiso R . . . . .
H111 H 0.7630 0.3754 0.3944 0.0570 1.0000 Uiso R . . . . .
H121 H 0.7436 0.5399 0.5479 0.0680 1.0000 Uiso R . . . . .
H131 H 0.6827 0.5753 0.5717 0.0641 1.0000 Uiso R . . . . .
H151 H 0.5507 -0.1572 0.2565 0.1027 0.2500 Uiso R . . . 2 .
H171 H 0.4932 -0.5100 0.1644 0.1539 0.2500 Uiso R . . . 2 .
H181 H 0.4397 -0.3764 0.1629 0.1399 0.2500 Uiso R . . . 2 .
H191 H 0.4442 -0.1314 0.2034 0.1277 0.2500 Uiso R . . . 2 .
H33 H 0.5377 -0.0506 0.4363 0.1273 0.5000 Uiso R . . . 1 .
H35 H 0.5071 -0.1210 0.3988 0.1284 0.5000 Uiso R . . . 1 .
H52 H 0.4630 0.1999 0.0606 0.0757 0.5000 Uiso R . . . 4 .
H53 H 0.4772 0.0785 0.0063 0.0757 0.5000 Uiso R . . . 4 .
H42 H 0.4563 0.2553 0.1495 0.1368 0.5000 Uiso R . . . 1 .
H43 H 0.4900 0.3057 0.1201 0.1368 0.5000 Uiso R . . . 1 .
H63 H 0.5220 0.3803 0.2578 0.0930 0.2500 Uiso R . . . 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08619(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O3 5_655 2.103(11) yes
Co1 . O1 5_655 2.100(3) yes
Co1 . O4 5_655 2.065(12) yes
Co1 . O1 . 2.100(3) yes
Co1 . O3 . 2.103(11) yes
Co1 . O4 . 2.065(12) yes
O1 . C1 . 1.252(5) yes
O2 . C1 . 1.244(6) yes
O3 . H33 . 0.858 no
O3 . H35 . 0.857 no
O4 . H42 . 0.862 no
O4 . H43 . 0.869 no
O5 . H52 . 0.861 no
O5 . H53 . 0.856 no
O6 . H62 . 0.835 no
O6 . H63 . 0.830 no
N1 . C8 . 1.416(5) yes
N1 . C9 . 1.389(5) yes
N1 . H11 . 0.863 no
N2 . C15 . 1.3501(10) yes
N2 . C19 . 1.3501(10) yes
N3 . C16 . 1.4198(10) yes
N3 . H31 . 0.850 no
N3 . H32 . 0.850 no
Cl1 . C10 . 1.736(4) yes
Cl2 . C14 . 1.743(4) yes
C1 . C2 . 1.523(6) yes
C2 . C3 . 1.507(6) yes
C2 . H21 . 0.973 no
C2 . H22 . 0.970 no
C3 . C4 . 1.387(6) yes
C3 . C8 . 1.406(6) yes
C4 . C5 . 1.376(7) yes
C4 . H41 . 0.933 no
C5 . C6 . 1.385(7) yes
C5 . H51 . 0.933 no
C6 . C7 . 1.377(6) yes
C6 . H61 . 0.934 no
C7 . C8 . 1.387(6) yes
C7 . H71 . 0.937 no
C9 . C10 . 1.398(5) yes
C9 . C14 . 1.400(5) yes
C10 . C11 . 1.380(5) yes
C11 . C12 . 1.370(6) yes
C11 . H111 . 0.935 no
C12 . C13 . 1.384(7) yes
C12 . H121 . 0.933 no
C13 . C14 . 1.375(6) yes
C13 . H131 . 0.935 no
C15 . C16 . 1.3999(10) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.4001(10) yes
C17 . C18 . 1.4000(10) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.3998(10) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 5_655 Co1 . O1 5_655 88.4(3) yes
O3 5_655 Co1 . O4 5_655 174.2(5) yes
O1 5_655 Co1 . O4 5_655 88.5(3) yes
O3 5_655 Co1 . O1 . 90.8(3) yes
O1 5_655 Co1 . O1 . 178.9(2) yes
O4 5_655 Co1 . O1 . 92.3(3) yes
O3 5_655 Co1 . O3 . 87.1(6) yes
O1 5_655 Co1 . O3 . 90.8(3) yes
O4 5_655 Co1 . O3 . 88.0(5) yes
O1 . Co1 . O3 . 88.4(3) yes
O3 5_655 Co1 . O4 . 88.0(5) yes
O1 5_655 Co1 . O4 . 92.3(3) yes
O4 5_655 Co1 . O4 . 97.0(7) yes
O1 . Co1 . O4 . 88.5(3) yes
O3 . Co1 . O4 . 174.2(5) yes
Co1 . O1 . C1 . 126.2(3) yes
Co1 . O3 . H33 . 119.6 no
Co1 . O3 . H35 . 106.1 no
H33 . O3 . H35 . 105.4 no
Co1 . O4 . H42 . 107.9 no
Co1 . O4 . H43 . 107.1 no
H42 . O4 . H43 . 106.6 no
Co1 . O5 . H52 . 109.2 no
Co1 . O5 . H53 . 109.7 no
H52 . O5 . H53 . 107.8 no
Co1 . O6 . H62 . 107.4 no
Co1 . O6 . H63 . 148.3 no
H62 . O6 . H63 . 104.3 no
C8 . N1 . C9 . 123.9(3) yes
C8 . N1 . H11 . 103.9 no
C9 . N1 . H11 . 104.0 no
Co1 . N2 . C15 . 115.7(9) yes
Co1 . N2 . C19 . 119.2(9) yes
C15 . N2 . C19 . 125.1(11) yes
C16 . N3 . H31 . 120.9 no
C16 . N3 . H32 . 119.1 no
H31 . N3 . H32 . 120.0 no
O1 . C1 . O2 . 123.5(4) yes
O1 . C1 . C2 . 118.6(4) yes
O2 . C1 . C2 . 117.8(4) yes
C1 . C2 . C3 . 109.7(4) yes
C1 . C2 . H21 . 109.0 no
C3 . C2 . H21 . 109.6 no
C1 . C2 . H22 . 109.4 no
C3 . C2 . H22 . 109.5 no
H21 . C2 . H22 . 109.6 no
C2 . C3 . C4 . 120.3(4) yes
C2 . C3 . C8 . 121.4(4) yes
C4 . C3 . C8 . 118.3(4) yes
C3 . C4 . C5 . 121.7(4) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.1 no
C4 . C5 . C6 . 119.9(4) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . C7 . 119.4(4) yes
C5 . C6 . H61 . 120.6 no
C7 . C6 . H61 . 120.0 no
C6 . C7 . C8 . 121.2(4) yes
C6 . C7 . H71 . 120.3 no
C8 . C7 . H71 . 118.5 no
N1 . C8 . C3 . 118.2(4) yes
N1 . C8 . C7 . 122.3(4) yes
C3 . C8 . C7 . 119.5(4) yes
N1 . C9 . C10 . 123.4(3) yes
N1 . C9 . C14 . 121.9(3) yes
C10 . C9 . C14 . 114.6(3) yes
Cl1 . C10 . C9 . 120.0(3) yes
Cl1 . C10 . C11 . 117.1(3) yes
C9 . C10 . C11 . 122.9(4) yes
C10 . C11 . C12 . 120.0(4) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 120.6 no
C11 . C12 . C13 . 119.7(4) yes
C11 . C12 . H121 . 120.3 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C14 . 119.2(4) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 120.4 no
Cl2 . C14 . C9 . 118.8(3) yes
Cl2 . C14 . C13 . 117.8(3) yes
C9 . C14 . C13 . 123.5(4) yes
N2 . C15 . C16 . 116.7(11) yes
N2 . C15 . H151 . 124.2 no
C16 . C15 . H151 . 119.0 no
N3 . C16 . C15 . 117.9(11) yes
N3 . C16 . C17 . 121.4(9) yes
C15 . C16 . C17 . 120.7(8) yes
C16 . C17 . C18 . 120.1(7) yes
C16 . C17 . H171 . 121.7 no
C18 . C17 . H171 . 118.0 no
C17 . C18 . C19 . 118.0(7) yes
C17 . C18 . H181 . 123.5 no
C19 . C18 . H181 . 118.3 no
C18 . C19 . N2 . 119.4(8) yes
C18 . C19 . H191 . 123.3 no
N2 . C19 . H191 . 117.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H11 . O2 . 131 0.86 2.22 2.865(9) yes
N3 . H32 . O2 1_545 155 0.85 2.38 3.176(9) yes
C17 . H171 . O4 1_545 168 0.95 2.58 3.516(9) yes
C17 . H171 . O6 1_545 131 0.95 2.08 2.797(9) yes
C17 . H171 . O6 5_645 146 0.95 1.82 2.656(9) yes
O3 . H33 . O1 6_555 143 0.86 1.94 2.669(9) yes
O3 . H35 . O5 6_555 139 0.86 2.35 3.047(9) yes
O5 . H53 . O1 2_655 125 0.86 2.19 2.773(9) yes
O5 . H53 . O3 6_554 151 0.86 2.27 3.047(9) yes
O5 . H53 . N2 2_655 146 0.86 2.58 3.326(9) yes
O4 . H42 . O2 5_655 153 0.86 1.72 2.519(9) yes
O4 . H42 . C1 5_655 127 0.86 2.51 3.105(9) yes
O6 . H63 . N3 1_565 180 0.83 2.41 3.236(9) yes
O6 . H63 . C17 5_665 121 0.83 2.13 2.656(9) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2336776'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   19.151(3)
_cell_length_b                   7.9798(12)
_cell_length_c                   22.577(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.057(6)
_cell_angle_gamma                90
_cell_volume                     3397.2(10)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C30 H30 Co3 N6 O6 
# Dc =      1.46 Fooo =   1524.00 Mu =     14.96 M =    747.40
# Found Formula = C36 H36 Co1 N6 O4 
# Dc =      1.32 FOOO =   1412.00 Mu =      5.53 M =    675.65

_chemical_formula_sum            'C36 H36 Co1 N6 O4'
_chemical_formula_moiety         'C36 H36 Co1 N6 O4'
_chemical_compound_source        ?
_chemical_formula_weight         675.65


_cell_measurement_reflns_used    221
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.170
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1412
_exptl_absorpt_coefficient_mu    0.553

# Sheldrick geometric approximatio 0.91 0.91 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            30478
_reflns_number_total             6467
_diffrn_reflns_av_R_equivalents  0.051
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6467 
# Theoretical number of reflections is about 13018 


_diffrn_reflns_theta_min         1.288
_diffrn_reflns_theta_max         25.766
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        25.251
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -23
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      194.52

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.41
_refine_diff_density_max         0.35


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     0
_refine_ls_number_parameters     424
_oxford_refine_ls_R_factor_ref   0.0496
_refine_ls_wR_factor_ref         0.0716
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_shift/su_max          0.0005863
_refine_ls_shift/su_mean         0.0000242


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6445
_refine_ls_R_factor_all          0.0881
_refine_ls_wR_factor_all         0.0810

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4399
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_gt          0.0716

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.76 1.97 0.693 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.35174(2) 0.45341(5) 0.388756(17) 0.0349 1.0000 Uani . . . . . .
O1 O 0.43967(13) 0.3114(3) 0.41823(12) 0.0573 1.0000 Uani . . . . . .
O2 O 0.43603(13) 0.3817(3) 0.32445(11) 0.0637 1.0000 Uani . . . . . .
O3 O 0.29279(12) 0.4195(3) 0.45405(9) 0.0459 1.0000 Uani . . . . . .
O4 O 0.28584(12) 0.1962(3) 0.39730(9) 0.0515 1.0000 Uani . . . . . .
N1 N 0.40086(15) 0.6801(3) 0.40827(11) 0.0417 1.0000 Uani . . . . . .
N2 N 0.4230(2) 0.9458(4) 0.42188(14) 0.0752 1.0000 Uani . . . . . .
N3 N 0.27981(13) 0.5126(3) 0.31427(10) 0.0409 1.0000 Uani . . . . . .
N4 N 0.23869(15) 0.5924(4) 0.22247(11) 0.0538 1.0000 Uani . . . . . .
N5 N 0.50861(15) 0.1492(4) 0.26865(12) 0.0527 1.0000 Uani . . . . . .
N6 N 0.23567(15) 0.4150(4) 0.55307(11) 0.0525 1.0000 Uani . . . . . .
C1 C 0.46775(17) 0.3135(4) 0.37131(16) 0.0433 1.0000 Uani . . . . . .
C2 C 0.53771(15) 0.2331(4) 0.37348(13) 0.0341 1.0000 Uani . . . . . .
C3 C 0.58698(17) 0.2385(4) 0.42679(14) 0.0450 1.0000 Uani . . . . . .
C4 C 0.65171(19) 0.1634(5) 0.43079(16) 0.0560 1.0000 Uani . . . . . .
C5 C 0.66788(18) 0.0776(5) 0.38236(18) 0.0593 1.0000 Uani . . . . . .
C6 C 0.62049(17) 0.0692(5) 0.32947(16) 0.0513 1.0000 Uani . . . . . .
C7 C 0.55476(16) 0.1482(4) 0.32385(13) 0.0377 1.0000 Uani . . . . . .
C8 C 0.49478(16) 0.0099(4) 0.23005(14) 0.0426 1.0000 Uani . . . . . .
C9 C 0.47714(16) 0.0375(5) 0.16821(14) 0.0489 1.0000 Uani . . . . . .
C10 C 0.46052(19) -0.0990(6) 0.13014(17) 0.0624 1.0000 Uani . . . . . .
C11 C 0.4623(2) -0.2585(6) 0.1540(2) 0.0685 1.0000 Uani . . . . . .
C12 C 0.48054(19) -0.2851(5) 0.2151(2) 0.0633 1.0000 Uani . . . . . .
C13 C 0.49621(18) -0.1515(5) 0.25282(16) 0.0509 1.0000 Uani . . . . . .
C14 C 0.4761(3) 0.2142(6) 0.14487(19) 0.0836 1.0000 Uani . . . . . .
C15 C 0.4415(3) -0.0740(7) 0.06271(17) 0.1045 1.0000 Uani . . . . . .
C16 C 0.26921(16) 0.2720(4) 0.44170(12) 0.0373 1.0000 Uani . . . . . .
C17 C 0.22285(16) 0.1915(4) 0.47967(12) 0.0371 1.0000 Uani . . . . . .
C18 C 0.19274(19) 0.0368(5) 0.46164(15) 0.0549 1.0000 Uani . . . . . .
C19 C 0.1499(2) -0.0475(5) 0.49410(19) 0.0705 1.0000 Uani . . . . . .
C20 C 0.1358(2) 0.0242(5) 0.54648(18) 0.0644 1.0000 Uani . . . . . .
C21 C 0.16394(17) 0.1749(5) 0.56604(14) 0.0478 1.0000 Uani . . . . . .
C22 C 0.20802(16) 0.2642(4) 0.53338(12) 0.0364 1.0000 Uani . . . . . .
C23 C 0.22892(17) 0.4894(4) 0.60925(12) 0.0383 1.0000 Uani . . . . . .
C24 C 0.28659(16) 0.4903(3) 0.65651(13) 0.0361 1.0000 Uani . . . . . .
C25 C 0.27886(19) 0.5732(4) 0.70940(14) 0.0475 1.0000 Uani . . . . . .
C26 C 0.2151(2) 0.6466(5) 0.71368(17) 0.0625 1.0000 Uani . . . . . .
C27 C 0.1587(2) 0.6420(5) 0.6678(2) 0.0699 1.0000 Uani . . . . . .
C28 C 0.16589(18) 0.5648(5) 0.61495(16) 0.0586 1.0000 Uani . . . . . .
C29 C 0.35397(19) 0.4037(5) 0.65035(19) 0.0646 1.0000 Uani . . . . . .
C30 C 0.3398(2) 0.5862(6) 0.76193(17) 0.0860 1.0000 Uani . . . . . .
C31 C 0.3727(2) 0.8302(5) 0.40723(16) 0.0588 1.0000 Uani . . . . . .
C32 C 0.4871(3) 0.8682(5) 0.43316(19) 0.0709 1.0000 Uani . . . . . .
C33 C 0.4729(2) 0.7054(4) 0.42493(16) 0.0549 1.0000 Uani . . . . . .
C34 C 0.29589(17) 0.5667(5) 0.26351(14) 0.0508 1.0000 Uani . . . . . .
C35 C 0.18206(19) 0.5519(6) 0.24729(17) 0.0711 1.0000 Uani . . . . . .
C36 C 0.20766(18) 0.5030(6) 0.30381(16) 0.0664 1.0000 Uani . . . . . .
H21 H 0.4159 1.0519 0.4221 0.0903 1.0000 Uiso R . . . . .
H31 H 0.5750 0.2950 0.4601 0.0538 1.0000 Uiso R . . . . .
H41 H 0.6850 0.1710 0.4662 0.0673 1.0000 Uiso R . . . . .
H51 H 0.4780 0.2271 0.2645 0.0629 1.0000 Uiso R . . . . .
H61 H 0.6320 0.0119 0.2964 0.0617 1.0000 Uiso R . . . . .
H111 H 0.4523 -0.3487 0.1282 0.0816 1.0000 Uiso R . . . . .
H121 H 0.4825 -0.3943 0.2308 0.0756 1.0000 Uiso R . . . . .
H131 H 0.5074 -0.1675 0.2942 0.0604 1.0000 Uiso R . . . . .
H141 H 0.4325 0.2664 0.1472 0.1249 1.0000 Uiso R . . . . .
H142 H 0.4821 0.2146 0.1041 0.1250 1.0000 Uiso R . . . . .
H143 H 0.5132 0.2782 0.1671 0.1250 1.0000 Uiso R . . . . .
H151 H 0.4394 -0.1809 0.0435 0.1567 1.0000 Uiso R . . . . .
H152 H 0.3966 -0.0197 0.0528 0.1569 1.0000 Uiso R . . . . .
H153 H 0.4768 -0.0070 0.0491 0.1566 1.0000 Uiso R . . . . .
H181 H 0.2030 -0.0094 0.4264 0.0657 1.0000 Uiso R . . . . .
H191 H 0.1304 -0.1502 0.4809 0.0848 1.0000 Uiso R . . . . .
H201 H 0.1070 -0.0311 0.5691 0.0766 1.0000 Uiso R . . . . .
H211 H 0.1536 0.2217 0.6014 0.0570 1.0000 Uiso R . . . . .
H261 H 0.2108 0.7004 0.7495 0.0751 1.0000 Uiso R . . . . .
H271 H 0.1157 0.6905 0.6718 0.0841 1.0000 Uiso R . . . . .
H281 H 0.1280 0.5630 0.5826 0.0695 1.0000 Uiso R . . . . .
H291 H 0.3508 0.3438 0.6141 0.0975 1.0000 Uiso R . . . . .
H292 H 0.3675 0.3250 0.6816 0.0977 1.0000 Uiso R . . . . .
H293 H 0.3917 0.4793 0.6525 0.0972 1.0000 Uiso R . . . . .
H301 H 0.3275 0.6628 0.7901 0.1296 1.0000 Uiso R . . . . .
H302 H 0.3496 0.4810 0.7806 0.1294 1.0000 Uiso R . . . . .
H303 H 0.3812 0.6268 0.7490 0.1289 1.0000 Uiso R . . . . .
H311 H 0.3243 0.8503 0.3974 0.0710 1.0000 Uiso R . . . . .
H321 H 0.5326 0.9190 0.4452 0.0858 1.0000 Uiso R . . . . .
H331 H 0.5068 0.6197 0.4314 0.0662 1.0000 Uiso R . . . . .
H341 H 0.3417 0.5857 0.2569 0.0611 1.0000 Uiso R . . . . .
H351 H 0.1349 0.5570 0.2287 0.0851 1.0000 Uiso R . . . . .
H361 H 0.1811 0.4660 0.3314 0.0800 1.0000 Uiso R . . . . .
H362 H 0.7112 0.0269 0.3842 0.0710 1.0000 Uiso R . . . . .
H363 H 0.2648 0.4617 0.5330 0.0625 1.0000 Uiso R . . . . .
H364 H 0.2386 0.6260 0.1865 0.0652 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.10807(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O1 . 2.042(2) yes
Co1 . O2 . 2.420(3) yes
Co1 . O3 . 2.025(2) yes
Co1 . O4 . 2.435(3) yes
Co1 . N1 . 2.051(3) yes
Co1 . N3 . 2.035(2) yes
O1 . C1 . 1.269(4) yes
O2 . C1 . 1.249(4) yes
O3 . C16 . 1.274(4) yes
O4 . C16 . 1.259(3) yes
N1 . C31 . 1.312(4) yes
N1 . C33 . 1.379(4) yes
N2 . C31 . 1.334(5) yes
N2 . C32 . 1.358(5) yes
N2 . H21 . 0.858 no
N3 . C34 . 1.311(4) yes
N3 . C36 . 1.363(4) yes
N4 . C34 . 1.321(4) yes
N4 . C35 . 1.344(4) yes
N4 . H364 . 0.855 no
N5 . C7 . 1.396(4) yes
N5 . C8 . 1.409(4) yes
N5 . H51 . 0.848 no
N6 . C22 . 1.358(4) yes
N6 . C23 . 1.426(4) yes
N6 . H363 . 0.861 no
C1 . C2 . 1.478(4) yes
C2 . C3 . 1.394(4) yes
C2 . C7 . 1.396(4) yes
C3 . C4 . 1.365(5) yes
C3 . H31 . 0.939 no
C4 . C5 . 1.371(5) yes
C4 . H41 . 0.934 no
C5 . C6 . 1.370(5) yes
C5 . H362 . 0.918 no
C6 . C7 . 1.394(4) yes
C6 . H61 . 0.933 no
C8 . C9 . 1.395(4) yes
C8 . C13 . 1.386(5) yes
C9 . C10 . 1.389(5) yes
C9 . C14 . 1.504(5) yes
C10 . C11 . 1.380(6) yes
C10 . C15 . 1.516(5) yes
C11 . C12 . 1.377(6) yes
C11 . H111 . 0.925 no
C12 . C13 . 1.365(5) yes
C12 . H121 . 0.939 no
C13 . H131 . 0.929 no
C14 . H141 . 0.942 no
C14 . H142 . 0.947 no
C14 . H143 . 0.946 no
C15 . H151 . 0.955 no
C15 . H152 . 0.953 no
C15 . H153 . 0.954 no
C16 . C17 . 1.484(4) yes
C17 . C18 . 1.393(5) yes
C17 . C22 . 1.417(4) yes
C18 . C19 . 1.368(5) yes
C18 . H181 . 0.928 no
C19 . C20 . 1.382(5) yes
C19 . H191 . 0.928 no
C20 . C21 . 1.359(5) yes
C20 . H201 . 0.927 no
C21 . C22 . 1.408(4) yes
C21 . H211 . 0.933 no
C23 . C24 . 1.395(4) yes
C23 . C28 . 1.375(4) yes
C24 . C25 . 1.395(4) yes
C24 . C29 . 1.492(4) yes
C25 . C26 . 1.373(5) yes
C25 . C30 . 1.515(5) yes
C26 . C27 . 1.361(5) yes
C26 . H261 . 0.933 no
C27 . C28 . 1.371(5) yes
C27 . H271 . 0.927 no
C28 . H281 . 0.935 no
C29 . H291 . 0.941 no
C29 . H292 . 0.946 no
C29 . H293 . 0.937 no
C30 . H301 . 0.941 no
C30 . H302 . 0.944 no
C30 . H303 . 0.948 no
C31 . H311 . 0.929 no
C32 . C33 . 1.334(5) yes
C32 . H321 . 0.956 no
C33 . H331 . 0.936 no
C34 . H341 . 0.928 no
C35 . C36 . 1.342(5) yes
C35 . H351 . 0.928 no
C36 . H361 . 0.919 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Co1 . O2 . 57.73(9) yes
O1 . Co1 . O3 . 102.79(10) yes
O2 . Co1 . O3 . 156.90(9) yes
O1 . Co1 . O4 . 85.17(9) yes
O2 . Co1 . O4 . 104.92(8) yes
O3 . Co1 . O4 . 57.80(8) yes
O1 . Co1 . N1 . 95.64(11) yes
O2 . Co1 . N1 . 90.48(10) yes
O3 . Co1 . N1 . 104.74(10) yes
O4 . Co1 . N1 . 162.02(9) yes
O1 . Co1 . N3 . 143.01(11) yes
O2 . Co1 . N3 . 89.15(9) yes
O3 . Co1 . N3 . 104.45(9) yes
O4 . Co1 . N3 . 88.61(9) yes
N1 . Co1 . N3 . 101.05(11) yes
Co1 . O1 . C1 . 99.6(2) yes
Co1 . O2 . C1 . 82.6(2) yes
Co1 . O3 . C16 . 100.69(19) yes
Co1 . O4 . C16 . 82.2(2) yes
Co1 . N1 . C31 . 129.0(3) yes
Co1 . N1 . C33 . 125.9(2) yes
C31 . N1 . C33 . 105.0(3) yes
C31 . N2 . C32 . 108.7(3) yes
C31 . N2 . H21 . 125.1 no
C32 . N2 . H21 . 126.0 no
Co1 . N3 . C34 . 124.8(2) yes
Co1 . N3 . C36 . 130.5(2) yes
C34 . N3 . C36 . 104.6(3) yes
C34 . N4 . C35 . 107.5(3) yes
C34 . N4 . H364 . 125.3 no
C35 . N4 . H364 . 127.1 no
C7 . N5 . C8 . 124.7(3) yes
C7 . N5 . H51 . 114.8 no
C8 . N5 . H51 . 117.3 no
C22 . N6 . C23 . 124.7(3) yes
C22 . N6 . H363 . 117.5 no
C23 . N6 . H363 . 117.0 no
O1 . C1 . O2 . 119.9(3) yes
O1 . C1 . C2 . 118.7(3) yes
O2 . C1 . C2 . 121.4(3) yes
C1 . C2 . C3 . 119.2(3) yes
C1 . C2 . C7 . 121.4(3) yes
C3 . C2 . C7 . 119.3(3) yes
C2 . C3 . C4 . 120.9(3) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 119.7(3) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 120.8(3) yes
C4 . C5 . H362 . 120.8 no
C6 . C5 . H362 . 118.3 no
C5 . C6 . C7 . 120.5(3) yes
C5 . C6 . H61 . 120.5 no
C7 . C6 . H61 . 118.9 no
N5 . C7 . C2 . 120.9(3) yes
N5 . C7 . C6 . 120.3(3) yes
C2 . C7 . C6 . 118.7(3) yes
N5 . C8 . C9 . 118.8(3) yes
N5 . C8 . C13 . 121.0(3) yes
C9 . C8 . C13 . 120.2(3) yes
C8 . C9 . C10 . 119.0(4) yes
C8 . C9 . C14 . 119.0(3) yes
C10 . C9 . C14 . 122.0(3) yes
C9 . C10 . C11 . 119.6(4) yes
C9 . C10 . C15 . 120.5(4) yes
C11 . C10 . C15 . 119.9(4) yes
C10 . C11 . C12 . 121.2(4) yes
C10 . C11 . H111 . 118.9 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 119.6(4) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 119.9 no
C8 . C13 . C12 . 120.4(3) yes
C8 . C13 . H131 . 119.1 no
C12 . C13 . H131 . 120.5 no
C9 . C14 . H141 . 110.7 no
C9 . C14 . H142 . 110.3 no
H141 . C14 . H142 . 108.2 no
C9 . C14 . H143 . 110.9 no
H141 . C14 . H143 . 108.9 no
H142 . C14 . H143 . 107.8 no
C10 . C15 . H151 . 108.8 no
C10 . C15 . H152 . 110.2 no
H151 . C15 . H152 . 109.6 no
C10 . C15 . H153 . 109.7 no
H151 . C15 . H153 . 109.2 no
H152 . C15 . H153 . 109.2 no
O3 . C16 . O4 . 119.3(3) yes
O3 . C16 . C17 . 119.9(3) yes
O4 . C16 . C17 . 120.8(3) yes
C16 . C17 . C18 . 118.3(3) yes
C16 . C17 . C22 . 123.1(3) yes
C18 . C17 . C22 . 118.6(3) yes
C17 . C18 . C19 . 122.4(3) yes
C17 . C18 . H181 . 117.6 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 118.6(4) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 120.8 no
C19 . C20 . C21 . 121.3(4) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 118.9 no
C20 . C21 . C22 . 121.2(3) yes
C20 . C21 . H211 . 120.0 no
C22 . C21 . H211 . 118.8 no
C17 . C22 . C21 . 118.0(3) yes
C17 . C22 . N6 . 121.2(3) yes
C21 . C22 . N6 . 120.8(3) yes
N6 . C23 . C24 . 120.0(3) yes
N6 . C23 . C28 . 118.9(3) yes
C24 . C23 . C28 . 121.1(3) yes
C23 . C24 . C25 . 118.0(3) yes
C23 . C24 . C29 . 120.5(3) yes
C25 . C24 . C29 . 121.5(3) yes
C24 . C25 . C26 . 119.4(3) yes
C24 . C25 . C30 . 121.3(4) yes
C26 . C25 . C30 . 119.3(3) yes
C25 . C26 . C27 . 122.2(3) yes
C25 . C26 . H261 . 118.2 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 119.2(4) yes
C26 . C27 . H271 . 121.0 no
C28 . C27 . H271 . 119.9 no
C23 . C28 . C27 . 120.1(3) yes
C23 . C28 . H281 . 119.5 no
C27 . C28 . H281 . 120.3 no
C24 . C29 . H291 . 113.0 no
C24 . C29 . H292 . 111.6 no
H291 . C29 . H292 . 106.2 no
C24 . C29 . H293 . 111.6 no
H291 . C29 . H293 . 107.7 no
H292 . C29 . H293 . 106.3 no
C25 . C30 . H301 . 108.9 no
C25 . C30 . H302 . 110.7 no
H301 . C30 . H302 . 109.2 no
C25 . C30 . H303 . 110.7 no
H301 . C30 . H303 . 107.9 no
H302 . C30 . H303 . 109.3 no
N2 . C31 . N1 . 110.5(4) yes
N2 . C31 . H311 . 126.0 no
N1 . C31 . H311 . 123.5 no
N2 . C32 . C33 . 105.2(4) yes
N2 . C32 . H321 . 127.5 no
C33 . C32 . H321 . 127.3 no
N1 . C33 . C32 . 110.5(4) yes
N1 . C33 . H331 . 124.6 no
C32 . C33 . H331 . 124.8 no
N4 . C34 . N3 . 111.8(3) yes
N4 . C34 . H341 . 123.6 no
N3 . C34 . H341 . 124.5 no
N4 . C35 . C36 . 106.2(3) yes
N4 . C35 . H351 . 126.4 no
C36 . C35 . H351 . 127.4 no
N3 . C36 . C35 . 109.8(3) yes
N3 . C36 . H361 . 124.4 no
C35 . C36 . H361 . 125.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H21 . O1 1_565 158 0.86 2.13 2.937(5) yes
N5 . H51 . O2 . 134 0.85 2.09 2.752(5) yes
N6 . H363 . O3 . 135 0.86 1.98 2.655(5) yes
N4 . H364 . O4 3_555 166 0.86 1.95 2.788(5) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2336782'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   31.461(19)
_cell_length_b                   7.752(5)
_cell_length_c                   21.744(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.004(15)
_cell_angle_gamma                90
_cell_volume                     5252(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C40 H40 Co4 F4 N8 O8 
# Dc =      1.36 Fooo =   2176.00 Mu =     13.06 M =   1072.53
# Found Formula = C55 H40 Co2 F4 N4 O7 
# Dc =      1.34 FOOO =   2176.00 Mu =      7.00 M =   1062.80

_chemical_formula_sum            'C55 H40 Co2 F4 N4 O7'
_chemical_formula_moiety         'C55 H40 Co2 F4 N4 O7'
_chemical_compound_source        ?
_chemical_formula_weight         1062.80


_cell_measurement_reflns_used    219
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.180
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.230

_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.700

# Sheldrick geometric approximatio 0.86 0.88 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            20180
_reflns_number_total             4985
_diffrn_reflns_av_R_equivalents  0.017
# Number of reflections without Friedels Law is 4985 
# Number of reflections with Friedels Law is 4985 
# Theoretical number of reflections is about 5155 


_diffrn_reflns_theta_min         1.307
_diffrn_reflns_theta_max         25.988
_diffrn_measured_fraction_theta_max 0.967

_diffrn_reflns_theta_full        25.208
_diffrn_measured_fraction_theta_full 0.983


_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -38
_reflns_limit_h_max              38
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.92
_oxford_diffrn_Wilson_scale      34.36

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.46
_refine_diff_density_max         0.65


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     2
_refine_ls_number_parameters     332
_oxford_refine_ls_R_factor_ref   0.0515
_refine_ls_wR_factor_ref         0.0869
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0005794
_refine_ls_shift/su_mean         0.0000270


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4970
_refine_ls_R_factor_all          0.0687
_refine_ls_wR_factor_all         0.0879

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3934
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_gt          0.0869

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.00 3.41 1.44 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.504045(15) 0.30247(5) 0.322180(19) 0.0321 1.0000 Uani . . . . . .
N1 N 0.55420(8) 0.1983(4) 0.38362(11) 0.0353 1.0000 Uani . . . . . .
N2 N 0.51452(9) 0.5063(3) 0.38419(12) 0.0372 1.0000 Uani . . . . . .
O1 O 0.46517(8) 0.1480(3) 0.35956(10) 0.0386 1.0000 Uani . . . . . .
O2 O 0.40506(8) 0.0401(3) 0.38127(11) 0.0479 1.0000 Uani . . . . . .
O3 O 0.45890(7) 0.3244(3) 0.24488(9) 0.0316 1.0000 Uani . . . . . .
O4 O 0.2941(5) 0.449(2) 0.0250(7) 0.094(4) 0.2500 Uiso D . . . 2 .
O5 O 0.2527(5) 0.3452(18) 0.0104(7) 0.090(4) 0.2500 Uiso D . . . 1 .
C1 C 0.42566(11) 0.1392(5) 0.35036(15) 0.0395 1.0000 Uani . . . . . .
C2 C 0.39977(11) 0.2475(4) 0.30029(15) 0.0390 1.0000 Uani . . . . . .
C3 C 0.41763(11) 0.3285(4) 0.25196(15) 0.0381 1.0000 Uani . . . . . .
C4 C 0.38950(11) 0.4244(5) 0.20951(17) 0.0449 1.0000 Uani . . . . . .
C5 C 0.34544(13) 0.4373(5) 0.21310(19) 0.0525 1.0000 Uani . . . . . .
C6 C 0.32782(13) 0.3605(5) 0.26023(19) 0.0549 1.0000 Uani . . . . . .
C7 C 0.35574(12) 0.2639(5) 0.30251(17) 0.0458 1.0000 Uani . . . . . .
C8 C 0.28122(14) 0.3721(6) 0.2629(2) 0.0614 1.0000 Uani . . . . . .
C9 C 0.26775(14) 0.4066(6) 0.3199(2) 0.0627 1.0000 Uani . . . . . .
C10 C 0.22535(14) 0.4200(7) 0.3293(2) 0.0678 1.0000 Uani . . . . . .
C11 C 0.19525(14) 0.3849(6) 0.2782(2) 0.0650 1.0000 Uani . . . . . .
C12 C 0.20635(14) 0.3477(6) 0.2192(2) 0.0690 1.0000 Uani . . . . . .
C13 C 0.25012(13) 0.3394(6) 0.2118(2) 0.0673 1.0000 Uani . . . . . .
C14 C 0.56312(11) -0.0580(4) 0.32528(15) 0.0380 1.0000 Uani . . . . . .
C15 C 0.57515(11) 0.0489(5) 0.38243(15) 0.0391 1.0000 Uani . . . . . .
C16 C 0.60451(11) -0.0100(5) 0.43062(15) 0.0424 1.0000 Uani . . . . . .
C17 C 0.61501(11) 0.0894(5) 0.48428(16) 0.0434 1.0000 Uani . . . . . .
C18 C 0.59582(11) 0.2509(4) 0.48643(14) 0.0392 1.0000 Uani . . . . . .
C19 C 0.60546(13) 0.3630(5) 0.53738(16) 0.0491 1.0000 Uani . . . . . .
C20 C 0.58552(13) 0.5244(5) 0.53829(17) 0.0498 1.0000 Uani . . . . . .
C21 C 0.55506(12) 0.5705(5) 0.48731(15) 0.0433 1.0000 Uani . . . . . .
C22 C 0.53205(12) 0.7242(4) 0.48572(16) 0.0446 1.0000 Uani . . . . . .
C23 C 0.50191(11) 0.7664(4) 0.43530(14) 0.0386 1.0000 Uani . . . . . .
C24 C 0.49378(12) 0.6541(4) 0.38437(15) 0.0385 1.0000 Uani . . . . . .
C25 C 0.46195(12) 0.6884(5) 0.32583(15) 0.0438 1.0000 Uani . . . . . .
C26 C 0.56750(11) 0.3039(5) 0.43505(13) 0.0375 1.0000 Uani . . . . . .
C27 C 0.54540(12) 0.4635(4) 0.43514(15) 0.0392 1.0000 Uani . . . . . .
C28 C 0.2959(8) 0.631(2) 0.0359(12) 0.105(8) 0.2500 Uiso D . . . 2 .
C29 C 0.2433(7) 0.517(2) 0.0280(10) 0.086(6) 0.2500 Uiso D . . . 1 .
F1 F 0.29897(7) 0.4431(3) 0.36610(11) 0.0572 1.0000 Uani . . . . . .
F2 F 0.15406(7) 0.3967(3) 0.28705(10) 0.0562 1.0000 Uani . . . . . .
H41 H 0.2768 0.4017 0.0189 0.1086 0.2500 Uiso R . . . 2 .
H51 H 0.2800 0.3624 0.0165 0.0948 0.2500 Uiso R . . . 1 .
H71 H 0.3451 0.2089 0.3352 0.0570 1.0000 Uiso R . . . . .
H101 H 0.2170 0.4483 0.3676 0.0670 1.0000 Uiso R . . . . .
H121 H 0.1861 0.3263 0.1846 0.0680 1.0000 Uiso R . . . . .
H131 H 0.2585 0.3120 0.1734 0.0679 1.0000 Uiso R . . . . .
H141 H 0.5721 -0.1750 0.3339 0.0630 1.0000 Uiso R . . . . .
H142 H 0.5771 -0.0135 0.2921 0.0629 1.0000 Uiso R . . . . .
H143 H 0.5325 -0.0547 0.3133 0.0631 1.0000 Uiso R . . . . .
H161 H 0.6173 -0.1175 0.4276 0.0500 1.0000 Uiso R . . . . .
H171 H 0.6348 0.0495 0.5170 0.0500 1.0000 Uiso R . . . . .
H191 H 0.6251 0.3294 0.5713 0.0510 1.0000 Uiso R . . . . .
H201 H 0.5916 0.5988 0.5719 0.0511 1.0000 Uiso R . . . . .
H221 H 0.5374 0.7994 0.5194 0.0481 1.0000 Uiso R . . . . .
H231 H 0.4874 0.8707 0.4350 0.0460 1.0000 Uiso R . . . . .
H251 H 0.4645 0.5961 0.2972 0.0590 1.0000 Uiso R . . . . .
H252 H 0.4680 0.7955 0.3067 0.0590 1.0000 Uiso R . . . . .
H253 H 0.4331 0.6907 0.3357 0.0590 1.0000 Uiso R . . . . .
H281 H 0.2820 0.6919 0.0008 0.0945 0.2500 Uiso R . . . 2 .
H282 H 0.3253 0.6635 0.0433 0.0945 0.2500 Uiso R . . . 2 .
H283 H 0.2825 0.6579 0.0712 0.0945 0.2500 Uiso R . . . 2 .
H291 H 0.2354 0.5076 0.0685 0.0922 0.2500 Uiso R . . . 1 .
H292 H 0.2674 0.5916 0.0292 0.0922 0.2500 Uiso R . . . 1 .
H293 H 0.2199 0.5633 0.0005 0.0922 0.2500 Uiso R . . . 1 .
H294 H 0.4001 0.4792 0.1768 0.0560 1.0000 Uiso R . . . . .
H295 H 0.3275 0.5003 0.1835 0.0590 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.076266(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O3 5_655 1.997(2) yes
Co1 . N1 . 2.083(3) yes
Co1 . N2 . 2.073(3) yes
Co1 . O1 . 1.967(2) yes
Co1 . O3 . 2.051(2) yes
N1 . C15 . 1.335(4) yes
N1 . C26 . 1.402(4) yes
N2 . C24 . 1.319(4) yes
N2 . C27 . 1.408(4) yes
O1 . C1 . 1.233(4) yes
O2 . C1 . 1.258(4) yes
O3 . C3 . 1.329(4) yes
O4 . C28 . 1.431(5) yes
O4 . H41 . 0.654 no
O5 . O5 4_555 1.55(3) yes
O5 . C29 . 1.430(5) yes
O5 . H51 . 0.861 no
C1 . C2 . 1.519(5) yes
C2 . C3 . 1.406(4) yes
C2 . C7 . 1.399(5) yes
C3 . C4 . 1.400(5) yes
C4 . C5 . 1.403(5) yes
C4 . H294 . 0.929 no
C5 . C6 . 1.368(5) yes
C5 . H295 . 0.933 no
C6 . C7 . 1.397(5) yes
C6 . C8 . 1.478(6) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.390(6) yes
C8 . C13 . 1.397(6) yes
C9 . C10 . 1.382(6) yes
C9 . F1 . 1.335(5) yes
C10 . C11 . 1.383(6) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.406(6) yes
C11 . F2 . 1.339(5) yes
C12 . C13 . 1.410(6) yes
C12 . H121 . 0.931 no
C13 . H131 . 0.934 no
C14 . C15 . 1.498(4) yes
C14 . H141 . 0.960 no
C14 . H142 . 0.960 no
C14 . H143 . 0.961 no
C15 . C16 . 1.375(5) yes
C16 . C17 . 1.399(5) yes
C16 . H161 . 0.931 no
C17 . C18 . 1.394(5) yes
C17 . H171 . 0.931 no
C18 . C19 . 1.408(5) yes
C18 . C26 . 1.390(5) yes
C19 . C20 . 1.401(5) yes
C19 . H191 . 0.932 no
C20 . C21 . 1.407(5) yes
C20 . H201 . 0.929 no
C21 . C22 . 1.392(5) yes
C21 . C27 . 1.404(5) yes
C22 . C23 . 1.385(5) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.404(4) yes
C23 . H231 . 0.929 no
C24 . C25 . 1.529(5) yes
C25 . H251 . 0.959 no
C25 . H252 . 0.960 no
C25 . H253 . 0.960 no
C26 . C27 . 1.420(5) yes
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 5_655 Co1 . N1 . 91.96(10) yes
O3 5_655 Co1 . N2 . 110.74(10) yes
N1 . Co1 . N2 . 80.83(11) yes
O3 5_655 Co1 . O1 . 144.43(9) yes
N1 . Co1 . O1 . 87.59(11) yes
N2 . Co1 . O1 . 104.30(11) yes
O3 5_655 Co1 . O3 . 78.62(11) yes
N1 . Co1 . O3 . 159.05(9) yes
N2 . Co1 . O3 . 119.94(10) yes
O1 . Co1 . O3 . 89.40(10) yes
Co1 . N1 . C15 . 131.0(2) yes
Co1 . N1 . C26 . 113.6(2) yes
C15 . N1 . C26 . 115.4(3) yes
Co1 . N2 . C24 . 129.0(2) yes
Co1 . N2 . C27 . 111.2(2) yes
C24 . N2 . C27 . 119.3(3) yes
Co1 . O1 . C1 . 129.6(2) yes
Co1 . O3 . Co1 5_655 100.56(10) yes
Co1 . O3 . C3 . 118.90(19) yes
Co1 5_655 O3 . C3 . 140.0(2) yes
C28 . O4 . H41 . 126.8 no
O5 4_555 O5 . C29 . 162(2) yes
O5 4_555 O5 . H51 . 105.2 no
C29 . O5 . H51 . 93.1 no
O2 . C1 . O1 . 122.0(3) yes
O2 . C1 . C2 . 117.1(3) yes
O1 . C1 . C2 . 120.9(3) yes
C1 . C2 . C3 . 123.5(3) yes
C1 . C2 . C7 . 117.4(3) yes
C3 . C2 . C7 . 119.1(3) yes
C2 . C3 . O3 . 125.0(3) yes
C2 . C3 . C4 . 116.6(3) yes
O3 . C3 . C4 . 118.3(3) yes
C3 . C4 . C5 . 122.7(3) yes
C3 . C4 . H294 . 119.1 no
C5 . C4 . H294 . 118.2 no
C4 . C5 . C6 . 121.1(4) yes
C4 . C5 . H295 . 120.5 no
C6 . C5 . H295 . 118.4 no
C5 . C6 . C7 . 116.3(4) yes
C5 . C6 . C8 . 120.7(4) yes
C7 . C6 . C8 . 122.9(4) yes
C2 . C7 . C6 . 124.1(3) yes
C2 . C7 . H71 . 116.6 no
C6 . C7 . H71 . 119.3 no
C6 . C8 . C9 . 118.3(4) yes
C6 . C8 . C13 . 123.1(4) yes
C9 . C8 . C13 . 118.5(4) yes
C8 . C9 . C10 . 124.6(5) yes
C8 . C9 . F1 . 115.4(4) yes
C10 . C9 . F1 . 119.8(4) yes
C9 . C10 . C11 . 115.6(4) yes
C9 . C10 . H101 . 123.3 no
C11 . C10 . H101 . 121.1 no
C10 . C11 . C12 . 123.0(4) yes
C10 . C11 . F2 . 116.0(4) yes
C12 . C11 . F2 . 120.9(4) yes
C11 . C12 . C13 . 119.0(5) yes
C11 . C12 . H121 . 123.1 no
C13 . C12 . H121 . 117.9 no
C12 . C13 . C8 . 119.2(4) yes
C12 . C13 . H131 . 120.9 no
C8 . C13 . H131 . 119.9 no
C15 . C14 . H141 . 109.1 no
C15 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.5 no
C15 . C14 . H143 . 109.7 no
H141 . C14 . H143 . 109.4 no
H142 . C14 . H143 . 109.5 no
C14 . C15 . N1 . 115.3(3) yes
C14 . C15 . C16 . 120.9(3) yes
N1 . C15 . C16 . 123.7(3) yes
C15 . C16 . C17 . 120.5(3) yes
C15 . C16 . H161 . 119.6 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 118.0(3) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 121.4 no
C17 . C18 . C19 . 122.3(3) yes
C17 . C18 . C26 . 118.1(3) yes
C19 . C18 . C26 . 119.6(3) yes
C18 . C19 . C20 . 121.0(3) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 119.2 no
C19 . C20 . C21 . 118.2(3) yes
C19 . C20 . H201 . 121.4 no
C21 . C20 . H201 . 120.3 no
C20 . C21 . C22 . 122.1(3) yes
C20 . C21 . C27 . 122.2(3) yes
C22 . C21 . C27 . 115.6(3) yes
C21 . C22 . C23 . 121.2(3) yes
C21 . C22 . H221 . 118.6 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 120.5(3) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . N2 . 120.4(3) yes
C23 . C24 . C25 . 125.1(3) yes
N2 . C24 . C25 . 114.6(3) yes
C24 . C25 . H251 . 107.8 no
C24 . C25 . H252 . 111.4 no
H251 . C25 . H252 . 108.9 no
C24 . C25 . H253 . 110.2 no
H251 . C25 . H253 . 109.1 no
H252 . C25 . H253 . 109.4 no
N1 . C26 . C18 . 123.7(3) yes
N1 . C26 . C27 . 114.7(3) yes
C18 . C26 . C27 . 121.0(3) yes
C26 . C27 . N2 . 119.3(3) yes
C26 . C27 . C21 . 117.7(3) yes
N2 . C27 . C21 . 123.0(3) yes
O4 . C28 . H281 . 110.8 no
O4 . C28 . H282 . 107.8 no
H281 . C28 . H282 . 109.5 no
O4 . C28 . H283 . 109.8 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
O5 . C29 . H291 . 105.4 no
O5 . C29 . H292 . 112.2 no
H291 . C29 . H292 . 109.5 no
O5 . C29 . H293 . 110.7 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O5 . H41 . C28 . 139 0.87 1.90 2.617(7) yes
O4 . H51 . O5 . 132 0.81 0.86 1.525(7) yes
O4 . H51 . O5 4_555 176 0.81 1.96 2.766(7) yes
C25 . H251 . O3 . 164 0.96 2.39 3.320(7) yes
C28 . H281 . C29 4_565 140 0.95 2.44 3.227(7) yes
C28 . H292 . O5 . 122 0.94 1.99 2.617(7) yes
C28 . H292 . C29 . 161 0.94 0.95 1.863(7) yes
C29 . H293 . C28 4_565 131 0.95 2.53 3.227(7) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2336780'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.4414(8)
_cell_length_b                   12.2235(13)
_cell_length_c                   17.5565(18)
_cell_angle_alpha                102.832(6)
_cell_angle_beta                 97.905(5)
_cell_angle_gamma                107.314(5)
_cell_volume                     1840.3(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C40 H40 Co4 N8 O8 
# Dc =      1.80 Fooo =   1016.00 Mu =     18.41 M =    996.54
# Found Formula = C44 H40 Co1 N4 O4 
# Dc =      1.35 FOOO =    782.00 Mu =      5.16 M =    747.76

_chemical_formula_sum            'C44 H40 Co1 N4 O4'
_chemical_formula_moiety         'C44 H40 Co1 N4 O4'
_chemical_compound_source        ?
_chemical_formula_weight         747.76


_cell_measurement_reflns_used    227
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             782
_exptl_absorpt_coefficient_mu    0.516

# Sheldrick geometric approximatio 0.91 0.94 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            29698
_reflns_number_total             6757
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 6808 
# Number of reflections with Friedels Law is 6757 
# Theoretical number of reflections is about 6804 


_diffrn_reflns_theta_min         1.219
_diffrn_reflns_theta_max         25.460
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        25.460
_diffrn_measured_fraction_theta_full 0.990


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.53
_oxford_diffrn_Wilson_scale      128.34

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.34
_refine_diff_density_max         0.38


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     0
_refine_ls_number_parameters     478
_oxford_refine_ls_R_factor_ref   0.0419
_refine_ls_wR_factor_ref         0.0551
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0004452
_refine_ls_shift/su_mean         0.0000281


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6735
_refine_ls_R_factor_all          0.0708
_refine_ls_wR_factor_all         0.0668

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5110
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_gt          0.0551

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.77394(3) 0.43266(3) 0.18518(2) 0.0439 1.0000 Uani . . . . . .
O1 O 0.62896(16) 0.32385(14) 0.07849(9) 0.0510 1.0000 Uani . . . . . .
O2 O 0.58505(16) 0.26851(14) 0.18407(9) 0.0521 1.0000 Uani . . . . . .
O3 O 0.86569(17) 0.53351(15) 0.30553(9) 0.0531 1.0000 Uani . . . . . .
O4 O 0.66021(17) 0.54753(15) 0.24508(9) 0.0545 1.0000 Uani . . . . . .
N1 N 0.97241(19) 0.38836(16) 0.19767(11) 0.0440 1.0000 Uani . . . . . .
N2 N 0.90345(18) 0.54530(16) 0.12575(11) 0.0431 1.0000 Uani . . . . . .
N3 N 0.3300(2) 0.08737(19) 0.17160(12) 0.0662 1.0000 Uani . . . . . .
N4 N 1.0196(2) 0.69065(19) 0.44180(12) 0.0566 1.0000 Uani . . . . . .
C1 C 0.5497(2) 0.2507(2) 0.10939(14) 0.0471 1.0000 Uani . . . . . .
C2 C 0.4194(2) 0.1487(2) 0.05986(14) 0.0492 1.0000 Uani . . . . . .
C3 C 0.3984(3) 0.1263(2) -0.02203(14) 0.0569 1.0000 Uani . . . . . .
C4 C 0.2797(3) 0.0323(2) -0.07338(16) 0.0657 1.0000 Uani . . . . . .
C5 C 0.1789(3) -0.0414(2) -0.04227(16) 0.0670 1.0000 Uani . . . . . .
C6 C 0.1947(3) -0.0226(2) 0.03778(15) 0.0627 1.0000 Uani . . . . . .
C7 C 0.3174(3) 0.0706(2) 0.09058(15) 0.0554 1.0000 Uani . . . . . .
C8 C 0.2428(3) 0.0009(2) 0.20667(15) 0.0628 1.0000 Uani . . . . . .
C9 C 0.2993(3) -0.0794(2) 0.23085(15) 0.0623 1.0000 Uani . . . . . .
C10 C 0.2156(3) -0.1556(2) 0.26965(15) 0.0633 1.0000 Uani . . . . . .
C11 C 0.0766(3) -0.1512(3) 0.27992(16) 0.0688 1.0000 Uani . . . . . .
C12 C 0.0173(3) -0.0728(3) 0.25376(17) 0.0726 1.0000 Uani . . . . . .
C13 C 0.1023(3) 0.0055(3) 0.21652(16) 0.0700 1.0000 Uani . . . . . .
C14 C 0.4473(3) -0.0867(3) 0.21378(16) 0.0721 1.0000 Uani . . . . . .
C15 C 0.2724(3) -0.2419(3) 0.30014(16) 0.0731 1.0000 Uani . . . . . .
C16 C 0.7634(3) 0.5802(2) 0.30676(14) 0.0494 1.0000 Uani . . . . . .
C17 C 0.7676(3) 0.6724(2) 0.37807(14) 0.0516 1.0000 Uani . . . . . .
C18 C 0.6390(3) 0.7043(2) 0.38062(16) 0.0599 1.0000 Uani . . . . . .
C19 C 0.6316(3) 0.7875(3) 0.44658(16) 0.0663 1.0000 Uani . . . . . .
C20 C 0.7534(3) 0.8347(3) 0.51066(16) 0.0666 1.0000 Uani . . . . . .
C21 C 0.8814(3) 0.8054(2) 0.51011(15) 0.0611 1.0000 Uani . . . . . .
C22 C 0.8932(3) 0.7227(2) 0.44347(15) 0.0551 1.0000 Uani . . . . . .
C23 C 1.1617(3) 0.7404(2) 0.49573(15) 0.0582 1.0000 Uani . . . . . .
C24 C 1.2410(3) 0.6661(3) 0.51197(15) 0.0609 1.0000 Uani . . . . . .
C25 C 1.3773(3) 0.7146(3) 0.56826(17) 0.0686 1.0000 Uani . . . . . .
C26 C 1.4345(3) 0.8358(3) 0.60365(17) 0.0755 1.0000 Uani . . . . . .
C27 C 1.3602(3) 0.9098(3) 0.58290(17) 0.0750 1.0000 Uani . . . . . .
C28 C 1.2220(3) 0.8622(3) 0.52878(16) 0.0671 1.0000 Uani . . . . . .
C29 C 1.1833(3) 0.5356(2) 0.46738(17) 0.0698 1.0000 Uani . . . . . .
C30 C 1.4666(3) 0.6393(3) 0.58984(18) 0.0828 1.0000 Uani . . . . . .
C31 C 0.8951(3) 0.2557(2) 0.27993(15) 0.0550 1.0000 Uani . . . . . .
C32 C 1.0114(2) 0.3217(2) 0.24130(14) 0.0477 1.0000 Uani . . . . . .
C33 C 1.1581(3) 0.3151(2) 0.25273(15) 0.0531 1.0000 Uani . . . . . .
C34 C 1.2633(3) 0.3737(2) 0.21720(14) 0.0525 1.0000 Uani . . . . . .
C35 C 1.2260(2) 0.4434(2) 0.17089(14) 0.0477 1.0000 Uani . . . . . .
C36 C 1.3279(2) 0.5102(2) 0.13087(14) 0.0517 1.0000 Uani . . . . . .
C37 C 1.2906(2) 0.5807(2) 0.09074(14) 0.0498 1.0000 Uani . . . . . .
C38 C 1.1468(2) 0.5971(2) 0.08686(13) 0.0446 1.0000 Uani . . . . . .
C39 C 1.1023(2) 0.6728(2) 0.04829(14) 0.0473 1.0000 Uani . . . . . .
C40 C 0.9642(2) 0.6843(2) 0.04897(14) 0.0466 1.0000 Uani . . . . . .
C41 C 0.8663(2) 0.6204(2) 0.08936(14) 0.0449 1.0000 Uani . . . . . .
C42 C 0.7142(2) 0.6320(2) 0.08937(14) 0.0507 1.0000 Uani . . . . . .
C43 C 1.0797(2) 0.4524(2) 0.16462(13) 0.0435 1.0000 Uani . . . . . .
C44 C 1.0417(2) 0.5325(2) 0.12490(13) 0.0421 1.0000 Uani . . . . . .
H31 H 0.4665 0.1782 -0.0428 0.0654 1.0000 Uiso R . . . . .
H41 H 0.2669 0.0206 -0.1283 0.0769 1.0000 Uiso R . . . . .
H51 H 0.0990 -0.1059 -0.0760 0.0770 1.0000 Uiso R . . . . .
H61 H 0.1233 -0.0729 0.0571 0.0718 1.0000 Uiso R . . . . .
H424 H 0.4250 0.1148 0.1947 0.0768 1.0000 Uiso R . . . . .
H131 H 0.0657 0.0608 0.1990 0.0803 1.0000 Uiso R . . . . .
H121 H -0.0787 -0.0723 0.2608 0.0836 1.0000 Uiso R . . . . .
H111 H 0.0193 -0.2021 0.3054 0.0791 1.0000 Uiso R . . . . .
H141 H 0.4448 -0.0990 0.1589 0.1051 1.0000 Uiso R . . . . .
H143 H 0.5279 -0.0155 0.2412 0.1048 1.0000 Uiso R . . . . .
H142 H 0.4671 -0.1514 0.2300 0.1050 1.0000 Uiso R . . . . .
H153 H 0.3457 -0.2003 0.3493 0.1061 1.0000 Uiso R . . . . .
H151 H 0.1899 -0.3030 0.3076 0.1057 1.0000 Uiso R . . . . .
H152 H 0.3232 -0.2758 0.2629 0.1062 1.0000 Uiso R . . . . .
H401 H 0.9351 0.7372 0.0242 0.0527 1.0000 Uiso R . . . . .
H391 H 1.1677 0.7177 0.0232 0.0545 1.0000 Uiso R . . . . .
H312 H 0.9258 0.1951 0.2957 0.0787 1.0000 Uiso R . . . . .
H313 H 0.8859 0.3080 0.3249 0.0799 1.0000 Uiso R . . . . .
H311 H 0.7987 0.2170 0.2442 0.0793 1.0000 Uiso R . . . . .
H331 H 1.1816 0.2675 0.2837 0.0613 1.0000 Uiso R . . . . .
H341 H 1.3599 0.3684 0.2231 0.0607 1.0000 Uiso R . . . . .
H361 H 1.4221 0.5003 0.1334 0.0591 1.0000 Uiso R . . . . .
H371 H 1.3591 0.6215 0.0643 0.0575 1.0000 Uiso R . . . . .
H422 H 0.6966 0.6830 0.0578 0.0729 1.0000 Uiso R . . . . .
H421 H 0.7107 0.6688 0.1426 0.0729 1.0000 Uiso R . . . . .
H423 H 0.6353 0.5548 0.0695 0.0727 1.0000 Uiso R . . . . .
H425 H 1.0074 0.6277 0.4060 0.0659 1.0000 Uiso R . . . . .
H301 H 1.5525 0.6900 0.6323 0.1210 1.0000 Uiso R . . . . .
H303 H 1.5022 0.6042 0.5455 0.1210 1.0000 Uiso R . . . . .
H302 H 1.4056 0.5774 0.6086 0.1207 1.0000 Uiso R . . . . .
H261 H 1.5259 0.8684 0.6409 0.0875 1.0000 Uiso R . . . . .
H271 H 1.4045 0.9921 0.6043 0.0867 1.0000 Uiso R . . . . .
H281 H 1.1700 0.9115 0.5153 0.0778 1.0000 Uiso R . . . . .
H292 H 1.2169 0.4880 0.4976 0.1011 1.0000 Uiso R . . . . .
H291 H 1.2168 0.5249 0.4187 0.1012 1.0000 Uiso R . . . . .
H293 H 1.0746 0.5040 0.4534 0.1005 1.0000 Uiso R . . . . .
H211 H 0.9623 0.8394 0.5541 0.0706 1.0000 Uiso R . . . . .
H201 H 0.7500 0.8894 0.5563 0.0773 1.0000 Uiso R . . . . .
H191 H 0.5450 0.8094 0.4474 0.0765 1.0000 Uiso R . . . . .
H181 H 0.5567 0.6688 0.3382 0.0685 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.17181(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O1 . 2.0630(15) yes
Co1 . O2 . 2.2472(15) yes
Co1 . O3 . 2.1067(16) yes
Co1 . O4 . 2.1869(17) yes
Co1 . N1 . 2.0966(18) yes
Co1 . N2 . 2.1135(18) yes
O1 . C1 . 1.258(2) yes
O2 . C1 . 1.260(3) yes
O3 . C16 . 1.260(3) yes
O4 . C16 . 1.252(3) yes
N1 . C32 . 1.328(3) yes
N1 . C43 . 1.366(3) yes
N2 . C41 . 1.329(3) yes
N2 . C44 . 1.362(3) yes
N3 . C7 . 1.374(3) yes
N3 . C8 . 1.443(3) yes
N3 . H424 . 0.862 no
N4 . C22 . 1.364(3) yes
N4 . C23 . 1.406(3) yes
N4 . H425 . 0.844 no
C1 . C2 . 1.462(3) yes
C2 . C3 . 1.377(3) yes
C2 . C7 . 1.398(3) yes
C3 . C4 . 1.372(3) yes
C3 . H31 . 0.934 no
C4 . C5 . 1.367(3) yes
C4 . H41 . 0.928 no
C5 . C6 . 1.352(3) yes
C5 . H51 . 0.926 no
C6 . C7 . 1.396(3) yes
C6 . H61 . 0.926 no
C8 . C9 . 1.365(4) yes
C8 . C13 . 1.377(4) yes
C9 . C10 . 1.396(3) yes
C9 . C14 . 1.492(4) yes
C10 . C11 . 1.364(4) yes
C10 . C15 . 1.482(4) yes
C11 . C12 . 1.374(4) yes
C11 . H111 . 0.932 no
C12 . C13 . 1.398(4) yes
C12 . H121 . 0.933 no
C13 . H131 . 0.934 no
C14 . H141 . 0.937 no
C14 . H143 . 0.942 no
C14 . H142 . 0.957 no
C15 . H153 . 0.955 no
C15 . H151 . 0.952 no
C15 . H152 . 0.956 no
C16 . C17 . 1.474(3) yes
C17 . C18 . 1.384(3) yes
C17 . C22 . 1.407(3) yes
C18 . C19 . 1.387(3) yes
C18 . H181 . 0.919 no
C19 . C20 . 1.371(3) yes
C19 . H191 . 0.934 no
C20 . C21 . 1.360(3) yes
C20 . H201 . 0.934 no
C21 . C22 . 1.407(3) yes
C21 . H211 . 0.927 no
C23 . C24 . 1.388(4) yes
C23 . C28 . 1.377(4) yes
C24 . C25 . 1.386(3) yes
C24 . C29 . 1.506(4) yes
C25 . C26 . 1.376(4) yes
C25 . C30 . 1.493(4) yes
C26 . C27 . 1.377(4) yes
C26 . H261 . 0.925 no
C27 . C28 . 1.380(3) yes
C27 . H271 . 0.932 no
C28 . H281 . 0.931 no
C29 . H292 . 0.959 no
C29 . H291 . 0.947 no
C29 . H293 . 0.957 no
C30 . H301 . 0.963 no
C30 . H303 . 0.956 no
C30 . H302 . 0.957 no
C31 . C32 . 1.496(3) yes
C31 . H312 . 0.952 no
C31 . H313 . 0.931 no
C31 . H311 . 0.949 no
C32 . C33 . 1.402(3) yes
C33 . C34 . 1.354(3) yes
C33 . H331 . 0.932 no
C34 . C35 . 1.385(3) yes
C34 . H341 . 0.927 no
C35 . C36 . 1.435(3) yes
C35 . C43 . 1.410(3) yes
C36 . C37 . 1.321(3) yes
C36 . H361 . 0.929 no
C37 . C38 . 1.425(3) yes
C37 . H371 . 0.936 no
C38 . C39 . 1.387(3) yes
C38 . C44 . 1.416(3) yes
C39 . C40 . 1.353(3) yes
C39 . H391 . 0.925 no
C40 . C41 . 1.401(3) yes
C40 . H401 . 0.939 no
C41 . C42 . 1.485(3) yes
C42 . H422 . 0.956 no
C42 . H421 . 0.953 no
C42 . H423 . 0.964 no
C43 . C44 . 1.420(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Co1 . O2 . 59.98(6) yes
O1 . Co1 . O3 . 164.11(6) yes
O2 . Co1 . O3 . 107.46(6) yes
O1 . Co1 . O4 . 108.14(6) yes
O2 . Co1 . O4 . 91.04(6) yes
O3 . Co1 . O4 . 60.13(6) yes
O1 . Co1 . N1 . 108.48(7) yes
O2 . Co1 . N1 . 105.69(7) yes
O3 . Co1 . N1 . 83.57(7) yes
O4 . Co1 . N1 . 143.34(6) yes
O1 . Co1 . N2 . 91.61(6) yes
O2 . Co1 . N2 . 151.50(6) yes
O3 . Co1 . N2 . 100.91(7) yes
O4 . Co1 . N2 . 100.91(7) yes
N1 . Co1 . N2 . 79.79(7) yes
Co1 . O1 . C1 . 95.18(14) yes
Co1 . O2 . C1 . 86.64(12) yes
Co1 . O3 . C16 . 92.69(14) yes
Co1 . O4 . C16 . 89.23(14) yes
Co1 . N1 . C32 . 128.54(15) yes
Co1 . N1 . C43 . 112.24(14) yes
C32 . N1 . C43 . 118.49(18) yes
Co1 . N2 . C41 . 129.28(14) yes
Co1 . N2 . C44 . 111.95(14) yes
C41 . N2 . C44 . 118.74(19) yes
C7 . N3 . C8 . 123.9(2) yes
C7 . N3 . H424 . 108.7 no
C8 . N3 . H424 . 111.6 no
C22 . N4 . C23 . 129.2(2) yes
C22 . N4 . H425 . 114.9 no
C23 . N4 . H425 . 115.5 no
O2 . C1 . O1 . 118.2(2) yes
O2 . C1 . C2 . 121.1(2) yes
O1 . C1 . C2 . 120.7(2) yes
C1 . C2 . C3 . 118.0(2) yes
C1 . C2 . C7 . 123.9(2) yes
C3 . C2 . C7 . 118.1(2) yes
C2 . C3 . C4 . 122.2(2) yes
C2 . C3 . H31 . 118.3 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 119.0(2) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C6 . 120.9(2) yes
C4 . C5 . H51 . 120.1 no
C6 . C5 . H51 . 119.0 no
C5 . C6 . C7 . 120.7(2) yes
C5 . C6 . H61 . 119.0 no
C7 . C6 . H61 . 120.4 no
C2 . C7 . C6 . 119.1(2) yes
C2 . C7 . N3 . 121.6(2) yes
C6 . C7 . N3 . 119.2(2) yes
N3 . C8 . C9 . 121.3(3) yes
N3 . C8 . C13 . 116.9(3) yes
C9 . C8 . C13 . 121.8(3) yes
C8 . C9 . C10 . 119.2(3) yes
C8 . C9 . C14 . 119.7(2) yes
C10 . C9 . C14 . 121.0(3) yes
C9 . C10 . C11 . 119.3(3) yes
C9 . C10 . C15 . 122.2(3) yes
C11 . C10 . C15 . 118.5(3) yes
C10 . C11 . C12 . 121.7(3) yes
C10 . C11 . H111 . 120.1 no
C12 . C11 . H111 . 118.3 no
C11 . C12 . C13 . 119.2(3) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 120.7 no
C12 . C13 . C8 . 118.8(3) yes
C12 . C13 . H131 . 121.1 no
C8 . C13 . H131 . 120.2 no
C9 . C14 . H141 . 110.3 no
C9 . C14 . H143 . 111.1 no
H141 . C14 . H143 . 107.7 no
C9 . C14 . H142 . 109.9 no
H141 . C14 . H142 . 108.9 no
H143 . C14 . H142 . 108.8 no
C10 . C15 . H153 . 108.9 no
C10 . C15 . H151 . 109.9 no
H153 . C15 . H151 . 111.0 no
C10 . C15 . H152 . 109.4 no
H153 . C15 . H152 . 107.3 no
H151 . C15 . H152 . 110.2 no
O3 . C16 . O4 . 117.9(2) yes
O3 . C16 . C17 . 120.8(2) yes
O4 . C16 . C17 . 121.3(2) yes
C16 . C17 . C18 . 117.4(2) yes
C16 . C17 . C22 . 122.2(2) yes
C18 . C17 . C22 . 120.4(2) yes
C17 . C18 . C19 . 121.1(2) yes
C17 . C18 . H181 . 119.4 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 118.2(3) yes
C18 . C19 . H191 . 120.5 no
C20 . C19 . H191 . 121.2 no
C19 . C20 . C21 . 122.1(3) yes
C19 . C20 . H201 . 119.8 no
C21 . C20 . H201 . 118.1 no
C20 . C21 . C22 . 120.9(2) yes
C20 . C21 . H211 . 120.2 no
C22 . C21 . H211 . 118.9 no
C21 . C22 . C17 . 117.2(2) yes
C21 . C22 . N4 . 122.1(2) yes
C17 . C22 . N4 . 120.7(2) yes
N4 . C23 . C24 . 119.2(2) yes
N4 . C23 . C28 . 119.3(2) yes
C24 . C23 . C28 . 121.4(2) yes
C23 . C24 . C25 . 119.0(3) yes
C23 . C24 . C29 . 120.8(2) yes
C25 . C24 . C29 . 120.1(3) yes
C24 . C25 . C26 . 119.3(3) yes
C24 . C25 . C30 . 121.7(3) yes
C26 . C25 . C30 . 118.9(3) yes
C25 . C26 . C27 . 121.2(3) yes
C25 . C26 . H261 . 119.4 no
C27 . C26 . H261 . 119.4 no
C26 . C27 . C28 . 120.0(3) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C23 . 118.8(3) yes
C27 . C28 . H281 . 120.6 no
C23 . C28 . H281 . 120.7 no
C24 . C29 . H292 . 112.7 no
C24 . C29 . H291 . 109.6 no
H292 . C29 . H291 . 108.8 no
C24 . C29 . H293 . 111.7 no
H292 . C29 . H293 . 107.3 no
H291 . C29 . H293 . 106.6 no
C25 . C30 . H301 . 107.6 no
C25 . C30 . H303 . 112.0 no
H301 . C30 . H303 . 109.1 no
C25 . C30 . H302 . 110.1 no
H301 . C30 . H302 . 108.9 no
H303 . C30 . H302 . 109.1 no
C32 . C31 . H312 . 109.3 no
C32 . C31 . H313 . 110.0 no
H312 . C31 . H313 . 109.2 no
C32 . C31 . H311 . 112.0 no
H312 . C31 . H311 . 106.8 no
H313 . C31 . H311 . 109.5 no
C31 . C32 . N1 . 118.1(2) yes
C31 . C32 . C33 . 120.5(2) yes
N1 . C32 . C33 . 121.3(2) yes
C32 . C33 . C34 . 120.7(2) yes
C32 . C33 . H331 . 119.1 no
C34 . C33 . H331 . 120.2 no
C33 . C34 . C35 . 119.3(2) yes
C33 . C34 . H341 . 121.6 no
C35 . C34 . H341 . 119.1 no
C34 . C35 . C36 . 124.4(2) yes
C34 . C35 . C43 . 117.9(2) yes
C36 . C35 . C43 . 117.7(2) yes
C35 . C36 . C37 . 122.6(2) yes
C35 . C36 . H361 . 116.6 no
C37 . C36 . H361 . 120.8 no
C36 . C37 . C38 . 121.3(2) yes
C36 . C37 . H371 . 120.3 no
C38 . C37 . H371 . 118.4 no
C37 . C38 . C39 . 124.4(2) yes
C37 . C38 . C44 . 118.3(2) yes
C39 . C38 . C44 . 117.3(2) yes
C38 . C39 . C40 . 120.2(2) yes
C38 . C39 . H391 . 120.5 no
C40 . C39 . H391 . 119.3 no
C39 . C40 . C41 . 120.0(2) yes
C39 . C40 . H401 . 120.3 no
C41 . C40 . H401 . 119.6 no
C40 . C41 . N2 . 121.7(2) yes
C40 . C41 . C42 . 120.0(2) yes
N2 . C41 . C42 . 118.25(19) yes
C41 . C42 . H422 . 110.9 no
C41 . C42 . H421 . 109.0 no
H422 . C42 . H421 . 106.5 no
C41 . C42 . H423 . 110.8 no
H422 . C42 . H423 . 109.7 no
H421 . C42 . H423 . 109.8 no
C35 . C43 . N1 . 122.0(2) yes
C35 . C43 . C44 . 119.9(2) yes
N1 . C43 . C44 . 118.05(19) yes
C43 . C44 . C38 . 120.09(19) yes
C43 . C44 . N2 . 117.89(19) yes
C38 . C44 . N2 . 122.0(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N3 . H424 . O2 . 125 0.86 2.10 2.686(4) yes
C31 . H311 . O2 . 139 0.95 2.46 3.234(4) yes
C36 . H361 . O4 1_655 136 0.93 2.60 3.329(4) yes
C42 . H421 . O4 . 121 0.95 2.58 3.181(4) yes
N4 . H425 . O3 . 137 0.84 1.94 2.620(4) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2336779'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.3476(8)
_cell_length_b                   21.4206(15)
_cell_length_c                   14.9086(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.1479(19)
_cell_angle_gamma                90
_cell_volume                     3618.4(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C30 H30 Cl0.50 Co3 N6 O6 
# Dc =      1.40 Fooo =   1558.00 Mu =     14.42 M =    765.13
# Found Formula = C42 H34 Cl2 Co1 N4 O4 
# Dc =      1.45 FOOO =   1628.00 Mu =      6.72 M =    788.59

_chemical_formula_sum            'C42 H34 Cl2 Co1 N4 O4'
_chemical_formula_moiety         'C42 H34 Cl2 Co1 N4 O4'
_chemical_compound_source        ?
_chemical_formula_weight         788.59


_cell_measurement_reflns_used    277
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1628
_exptl_absorpt_coefficient_mu    0.672

# Sheldrick geometric approximatio 0.90 0.91 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            44442
_reflns_number_total             6865
_diffrn_reflns_av_R_equivalents  0.049
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6865 
# Theoretical number of reflections is about 13815 


_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         25.728
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.68
_oxford_diffrn_Wilson_scale      259.28

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.49
_refine_diff_density_max         0.45


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_number_parameters     478
_oxford_refine_ls_R_factor_ref   0.0465
_refine_ls_wR_factor_ref         0.0589
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0010484
_refine_ls_shift/su_mean         0.0000684


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6843
_refine_ls_R_factor_all          0.0815
_refine_ls_wR_factor_all         0.0688

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4956
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.0589

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 1.00559(3) 0.618404(18) 0.72417(2) 0.0362 1.0000 Uani . . . . . .
O1 O 0.83948(16) 0.57606(9) 0.70104(12) 0.0431 1.0000 Uani . . . . . .
O2 O 0.84948(16) 0.66187(9) 0.77982(12) 0.0437 1.0000 Uani . . . . . .
O3 O 1.02868(18) 0.57822(10) 0.85319(12) 0.0491 1.0000 Uani . . . . . .
O4 O 1.13969(17) 0.65823(10) 0.82381(12) 0.0459 1.0000 Uani . . . . . .
N1 N 1.09401(18) 0.55632(11) 0.63921(14) 0.0363 1.0000 Uani . . . . . .
N2 N 1.01364(18) 0.67374(10) 0.60806(13) 0.0319 1.0000 Uani . . . . . .
N3 N 0.6875(2) 0.68145(11) 0.89739(15) 0.0478 1.0000 Uani . . . . . .
N4 N 1.2720(2) 0.70652(11) 0.96485(15) 0.0433 1.0000 Uani . . . . . .
C1 C 0.7915(2) 0.61428(13) 0.75264(15) 0.0335 1.0000 Uani . . . . . .
C2 C 0.6711(2) 0.60221(12) 0.78182(16) 0.0323 1.0000 Uani . . . . . .
C3 C 0.6048(2) 0.55468(13) 0.73989(18) 0.0400 1.0000 Uani . . . . . .
C4 C 0.4953(3) 0.53925(14) 0.7666(2) 0.0515 1.0000 Uani . . . . . .
C5 C 0.4481(3) 0.57179(16) 0.8363(2) 0.0535 1.0000 Uani . . . . . .
C6 C 0.5107(2) 0.61877(15) 0.87833(18) 0.0462 1.0000 Uani . . . . . .
C7 C 0.6233(2) 0.63489(12) 0.85376(17) 0.0353 1.0000 Uani . . . . . .
C8 C 0.6649(2) 0.70636(15) 0.98287(19) 0.0433 1.0000 Uani . . . . . .
C9 C 0.6595(3) 0.66712(15) 1.05710(19) 0.0488 1.0000 Uani . . . . . .
C10 C 0.6376(3) 0.69649(17) 1.1383(2) 0.0543 1.0000 Uani . . . . . .
C11 C 0.6271(3) 0.75948(18) 1.1471(2) 0.0603 1.0000 Uani . . . . . .
C12 C 0.6385(3) 0.79660(17) 1.0739(3) 0.0615 1.0000 Uani . . . . . .
C13 C 0.6561(3) 0.77007(15) 0.9913(2) 0.0521 1.0000 Uani . . . . . .
C14 C 0.6811(4) 0.59795(16) 1.0529(2) 0.0786 1.0000 Uani . . . . . .
C15 C 1.1089(2) 0.61643(15) 0.87741(17) 0.0397 1.0000 Uani . . . . . .
C16 C 1.1678(2) 0.60880(14) 0.96919(17) 0.0412 1.0000 Uani . . . . . .
C17 C 1.1434(3) 0.55388(15) 1.0151(2) 0.0549 1.0000 Uani . . . . . .
C18 C 1.1968(3) 0.54123(16) 1.0986(2) 0.0670 1.0000 Uani . . . . . .
C19 C 1.2790(3) 0.58280(16) 1.1350(2) 0.0633 1.0000 Uani . . . . . .
C20 C 1.3049(3) 0.63656(15) 1.0919(2) 0.0521 1.0000 Uani . . . . . .
C21 C 1.2474(2) 0.65195(14) 1.00849(18) 0.0424 1.0000 Uani . . . . . .
C22 C 1.3092(2) 0.76394(13) 1.00073(18) 0.0388 1.0000 Uani . . . . . .
C23 C 1.3551(3) 0.80763(14) 0.94253(19) 0.0423 1.0000 Uani . . . . . .
C24 C 1.3895(3) 0.86454(14) 0.9782(2) 0.0482 1.0000 Uani . . . . . .
C25 C 1.3804(3) 0.88034(16) 1.0677(2) 0.0566 1.0000 Uani . . . . . .
C26 C 1.3337(3) 0.83684(16) 1.1232(2) 0.0535 1.0000 Uani . . . . . .
C27 C 1.2969(2) 0.77947(15) 1.09088(19) 0.0448 1.0000 Uani . . . . . .
C28 C 1.3634(3) 0.79210(16) 0.8445(2) 0.0617 1.0000 Uani . . . . . .
C29 C 1.1403(3) 0.47509(15) 0.7490(2) 0.0658 1.0000 Uani . . . . . .
C30 C 1.1397(2) 0.49978(14) 0.65528(19) 0.0451 1.0000 Uani . . . . . .
C31 C 1.1854(3) 0.46372(15) 0.5866(2) 0.0525 1.0000 Uani . . . . . .
C32 C 1.1798(3) 0.48443(15) 0.5007(2) 0.0503 1.0000 Uani . . . . . .
C33 C 1.1310(2) 0.54265(13) 0.48058(18) 0.0403 1.0000 Uani . . . . . .
C34 C 1.1207(3) 0.56799(16) 0.39156(19) 0.0511 1.0000 Uani . . . . . .
C35 C 1.0777(3) 0.62513(16) 0.37621(18) 0.0531 1.0000 Uani . . . . . .
C36 C 1.0388(3) 0.66319(14) 0.44817(18) 0.0433 1.0000 Uani . . . . . .
C37 C 0.9990(3) 0.72438(15) 0.43630(19) 0.0514 1.0000 Uani . . . . . .
C38 C 0.9721(3) 0.75925(14) 0.5082(2) 0.0464 1.0000 Uani . . . . . .
C39 C 0.9815(2) 0.73293(13) 0.59466(18) 0.0386 1.0000 Uani . . . . . .
C40 C 0.9594(3) 0.77244(14) 0.67468(19) 0.0529 1.0000 Uani . . . . . .
C44 C 1.0449(2) 0.63930(12) 0.53616(17) 0.0337 1.0000 Uani . . . . . .
C45 C 1.0898(2) 0.57761(12) 0.55201(16) 0.0326 1.0000 Uani . . . . . .
Cl1 Cl 0.62633(11) 0.65087(6) 1.23488(6) 0.0957 1.0000 Uani . . . . . .
Cl2 Cl 1.45096(10) 0.92121(4) 0.91021(8) 0.0849 1.0000 Uani . . . . . .
H1 H 0.7550 0.6906 0.8766 0.0570 1.0000 Uiso R . . . . .
H31 H 0.6368 0.5330 0.6924 0.0468 1.0000 Uiso R . . . . .
H41 H 0.4526 0.5068 0.7387 0.0610 1.0000 Uiso R . . . . .
H42 H 1.2510 0.7065 0.9108 0.0528 1.0000 Uiso R . . . . .
H51 H 0.3738 0.5614 0.8548 0.0640 1.0000 Uiso R . . . . .
H61 H 0.4781 0.6414 0.9245 0.0548 1.0000 Uiso R . . . . .
H111 H 0.6112 0.7772 1.2022 0.0719 1.0000 Uiso R . . . . .
H121 H 0.6343 0.8398 1.0795 0.0746 1.0000 Uiso R . . . . .
H131 H 0.6613 0.7958 0.9419 0.0614 1.0000 Uiso R . . . . .
H141 H 0.7260 0.5846 1.1045 0.1183 1.0000 Uiso R . . . . .
H142 H 0.7239 0.5881 1.0019 0.1177 1.0000 Uiso R . . . . .
H143 H 0.6087 0.5758 1.0493 0.1186 1.0000 Uiso R . . . . .
H171 H 1.0882 0.5254 0.9892 0.0656 1.0000 Uiso R . . . . .
H181 H 1.1774 0.5054 1.1285 0.0804 1.0000 Uiso R . . . . .
H191 H 1.3178 0.5742 1.1905 0.0761 1.0000 Uiso R . . . . .
H201 H 1.3610 0.6643 1.1168 0.0616 1.0000 Uiso R . . . . .
H251 H 1.4033 0.9189 1.0889 0.0675 1.0000 Uiso R . . . . .
H261 H 1.3250 0.8467 1.1826 0.0642 1.0000 Uiso R . . . . .
H271 H 1.2626 0.7508 1.1287 0.0529 1.0000 Uiso R . . . . .
H281 H 1.3992 0.8253 0.8141 0.0918 1.0000 Uiso R . . . . .
H282 H 1.4117 0.7561 0.8379 0.0922 1.0000 Uiso R . . . . .
H283 H 1.2867 0.7847 0.8177 0.0923 1.0000 Uiso R . . . . .
H291 H 1.1566 0.4310 0.7492 0.0963 1.0000 Uiso R . . . . .
H292 H 1.1992 0.4971 0.7848 0.0975 1.0000 Uiso R . . . . .
H293 H 1.0653 0.4818 0.7742 0.0967 1.0000 Uiso R . . . . .
H311 H 1.2188 0.4252 0.6007 0.0624 1.0000 Uiso R . . . . .
H321 H 1.2095 0.4598 0.4558 0.0594 1.0000 Uiso R . . . . .
H341 H 1.1449 0.5439 0.3444 0.0612 1.0000 Uiso R . . . . .
H351 H 1.0755 0.6413 0.3184 0.0637 1.0000 Uiso R . . . . .
H371 H 0.9918 0.7417 0.3787 0.0619 1.0000 Uiso R . . . . .
H381 H 0.9476 0.8007 0.5014 0.0544 1.0000 Uiso R . . . . .
H401 H 1.0231 0.7667 0.7180 0.0796 1.0000 Uiso R . . . . .
H402 H 0.9560 0.8154 0.6592 0.0797 1.0000 Uiso R . . . . .
H403 H 0.8879 0.7609 0.7013 0.0799 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.086193(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O1 . 2.1032(19) yes
Co1 . O2 . 2.2034(18) yes
Co1 . O3 . 2.1105(19) yes
Co1 . O4 . 2.2365(19) yes
Co1 . N1 . 2.126(2) yes
Co1 . N2 . 2.104(2) yes
O1 . C1 . 1.267(3) yes
O2 . C1 . 1.268(3) yes
O3 . C15 . 1.262(3) yes
O4 . C15 . 1.262(3) yes
N1 . C30 . 1.334(4) yes
N1 . C45 . 1.376(3) yes
N2 . C39 . 1.331(3) yes
N2 . C44 . 1.364(3) yes
N3 . C7 . 1.377(3) yes
N3 . C8 . 1.418(3) yes
N3 . H1 . 0.865 no
N4 . C21 . 1.374(3) yes
N4 . C22 . 1.397(3) yes
N4 . H42 . 0.828 no
C1 . C2 . 1.479(3) yes
C2 . C3 . 1.394(4) yes
C2 . C7 . 1.414(3) yes
C3 . C4 . 1.366(4) yes
C3 . H31 . 0.937 no
C4 . C5 . 1.383(4) yes
C4 . H41 . 0.933 no
C5 . C6 . 1.365(4) yes
C5 . H51 . 0.928 no
C6 . C7 . 1.392(4) yes
C6 . H61 . 0.934 no
C8 . C9 . 1.394(4) yes
C8 . C13 . 1.375(4) yes
C9 . C10 . 1.398(4) yes
C9 . C14 . 1.504(4) yes
C10 . C11 . 1.361(5) yes
C10 . Cl1 . 1.751(3) yes
C11 . C12 . 1.363(5) yes
C11 . H111 . 0.931 no
C12 . C13 . 1.380(4) yes
C12 . H121 . 0.932 no
C13 . H131 . 0.924 no
C14 . H141 . 0.943 no
C14 . H142 . 0.948 no
C14 . H143 . 0.947 no
C15 . C16 . 1.498(3) yes
C16 . C17 . 1.396(4) yes
C16 . C21 . 1.399(4) yes
C17 . C18 . 1.381(4) yes
C17 . H171 . 0.943 no
C18 . C19 . 1.379(5) yes
C18 . H181 . 0.921 no
C19 . C20 . 1.359(4) yes
C19 . H191 . 0.934 no
C20 . C21 . 1.411(4) yes
C20 . H201 . 0.933 no
C22 . C23 . 1.396(4) yes
C22 . C27 . 1.399(4) yes
C23 . C24 . 1.378(4) yes
C23 . C28 . 1.506(4) yes
C24 . C25 . 1.385(4) yes
C24 . Cl2 . 1.751(3) yes
C25 . C26 . 1.372(4) yes
C25 . H251 . 0.917 no
C26 . C27 . 1.377(4) yes
C26 . H261 . 0.921 no
C27 . H271 . 0.933 no
C28 . H281 . 0.947 no
C28 . H282 . 0.954 no
C28 . H283 . 0.951 no
C29 . C30 . 1.494(4) yes
C29 . H291 . 0.961 no
C29 . H292 . 0.956 no
C29 . H293 . 0.960 no
C30 . C31 . 1.405(4) yes
C31 . C32 . 1.354(4) yes
C31 . H311 . 0.926 no
C32 . C33 . 1.390(4) yes
C32 . H321 . 0.930 no
C33 . C34 . 1.433(4) yes
C33 . C45 . 1.403(3) yes
C34 . C35 . 1.333(4) yes
C34 . H341 . 0.926 no
C35 . C36 . 1.436(4) yes
C35 . H351 . 0.929 no
C36 . C37 . 1.395(4) yes
C36 . C44 . 1.406(4) yes
C37 . C38 . 1.354(4) yes
C37 . H371 . 0.935 no
C38 . C39 . 1.406(4) yes
C38 . H381 . 0.935 no
C39 . C40 . 1.495(4) yes
C40 . H401 . 0.951 no
C40 . H402 . 0.949 no
C40 . H403 . 0.955 no
C44 . C45 . 1.431(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Co1 . O2 . 60.80(7) yes
O1 . Co1 . O3 . 92.22(8) yes
O2 . Co1 . O3 . 83.76(8) yes
O1 . Co1 . O4 . 147.61(7) yes
O2 . Co1 . O4 . 96.92(7) yes
O3 . Co1 . O4 . 60.28(7) yes
O1 . Co1 . N1 . 94.62(8) yes
O2 . Co1 . N1 . 154.72(8) yes
O3 . Co1 . N1 . 104.41(8) yes
O4 . Co1 . N1 . 107.95(8) yes
O1 . Co1 . N2 . 100.78(8) yes
O2 . Co1 . N2 . 98.27(8) yes
O3 . Co1 . N2 . 166.11(8) yes
O4 . Co1 . N2 . 105.84(8) yes
N1 . Co1 . N2 . 79.57(8) yes
Co1 . O1 . C1 . 91.88(16) yes
Co1 . O2 . C1 . 87.35(15) yes
Co1 . O3 . C15 . 92.73(17) yes
Co1 . O4 . C15 . 87.01(16) yes
Co1 . N1 . C30 . 130.73(19) yes
Co1 . N1 . C45 . 111.26(17) yes
C30 . N1 . C45 . 117.6(2) yes
Co1 . N2 . C39 . 129.50(18) yes
Co1 . N2 . C44 . 111.52(17) yes
C39 . N2 . C44 . 118.6(2) yes
C7 . N3 . C8 . 125.5(2) yes
C7 . N3 . H1 . 116.8 no
C8 . N3 . H1 . 116.4 no
C21 . N4 . C22 . 129.2(2) yes
C21 . N4 . H42 . 113.9 no
C22 . N4 . H42 . 116.0 no
O2 . C1 . O1 . 118.8(2) yes
O2 . C1 . C2 . 121.2(2) yes
O1 . C1 . C2 . 120.0(2) yes
C1 . C2 . C3 . 118.7(2) yes
C1 . C2 . C7 . 122.4(2) yes
C3 . C2 . C7 . 118.8(2) yes
C2 . C3 . C4 . 121.6(3) yes
C2 . C3 . H31 . 118.6 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 119.5(3) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 120.2(3) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 121.6(3) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 118.2 no
C2 . C7 . C6 . 118.2(2) yes
C2 . C7 . N3 . 120.2(2) yes
C6 . C7 . N3 . 121.6(2) yes
N3 . C8 . C9 . 120.3(3) yes
N3 . C8 . C13 . 118.2(3) yes
C9 . C8 . C13 . 121.3(3) yes
C8 . C9 . C10 . 115.7(3) yes
C8 . C9 . C14 . 123.2(3) yes
C10 . C9 . C14 . 121.1(3) yes
C9 . C10 . C11 . 123.4(3) yes
C9 . C10 . Cl1 . 119.0(3) yes
C11 . C10 . Cl1 . 117.5(3) yes
C10 . C11 . C12 . 119.2(3) yes
C10 . C11 . H111 . 120.9 no
C12 . C11 . H111 . 120.0 no
C11 . C12 . C13 . 120.0(3) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C8 . 120.3(3) yes
C12 . C13 . H131 . 118.9 no
C8 . C13 . H131 . 120.8 no
C9 . C14 . H141 . 110.3 no
C9 . C14 . H142 . 110.2 no
H141 . C14 . H142 . 107.9 no
C9 . C14 . H143 . 110.6 no
H141 . C14 . H143 . 108.8 no
H142 . C14 . H143 . 108.8 no
O4 . C15 . O3 . 120.0(2) yes
O4 . C15 . C16 . 122.0(3) yes
O3 . C15 . C16 . 118.0(3) yes
C15 . C16 . C17 . 116.7(3) yes
C15 . C16 . C21 . 123.8(3) yes
C17 . C16 . C21 . 119.5(3) yes
C16 . C17 . C18 . 121.2(3) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 118.8(3) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 121.6 no
C18 . C19 . C20 . 121.3(3) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 118.9 no
C19 . C20 . C21 . 120.9(3) yes
C19 . C20 . H201 . 120.7 no
C21 . C20 . H201 . 118.4 no
C20 . C21 . C16 . 118.1(3) yes
C20 . C21 . N4 . 121.3(3) yes
C16 . C21 . N4 . 120.5(2) yes
N4 . C22 . C23 . 117.8(2) yes
N4 . C22 . C27 . 122.2(3) yes
C23 . C22 . C27 . 119.9(3) yes
C22 . C23 . C24 . 117.4(3) yes
C22 . C23 . C28 . 120.0(3) yes
C24 . C23 . C28 . 122.6(3) yes
C23 . C24 . C25 . 123.6(3) yes
C23 . C24 . Cl2 . 120.2(3) yes
C25 . C24 . Cl2 . 116.2(2) yes
C24 . C25 . C26 . 117.8(3) yes
C24 . C25 . H251 . 121.1 no
C26 . C25 . H251 . 121.1 no
C25 . C26 . C27 . 121.0(3) yes
C25 . C26 . H261 . 119.3 no
C27 . C26 . H261 . 119.7 no
C22 . C27 . C26 . 120.3(3) yes
C22 . C27 . H271 . 119.4 no
C26 . C27 . H271 . 120.3 no
C23 . C28 . H281 . 110.4 no
C23 . C28 . H282 . 110.3 no
H281 . C28 . H282 . 107.0 no
C23 . C28 . H283 . 109.9 no
H281 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 109.8 no
C30 . C29 . H291 . 109.9 no
C30 . C29 . H292 . 108.4 no
H291 . C29 . H292 . 110.7 no
C30 . C29 . H293 . 110.7 no
H291 . C29 . H293 . 108.8 no
H292 . C29 . H293 . 108.4 no
C29 . C30 . N1 . 118.1(3) yes
C29 . C30 . C31 . 120.3(3) yes
N1 . C30 . C31 . 121.6(3) yes
C30 . C31 . C32 . 120.6(3) yes
C30 . C31 . H311 . 119.2 no
C32 . C31 . H311 . 120.2 no
C31 . C32 . C33 . 119.7(3) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 120.7 no
C32 . C33 . C34 . 123.4(3) yes
C32 . C33 . C45 . 117.4(3) yes
C34 . C33 . C45 . 119.2(3) yes
C33 . C34 . C35 . 121.1(3) yes
C33 . C34 . H341 . 118.7 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 121.2(3) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.2 no
C35 . C36 . C37 . 123.3(3) yes
C35 . C36 . C44 . 119.3(3) yes
C37 . C36 . C44 . 117.3(3) yes
C36 . C37 . C38 . 120.2(3) yes
C36 . C37 . H371 . 120.0 no
C38 . C37 . H371 . 119.8 no
C37 . C38 . C39 . 119.7(3) yes
C37 . C38 . H381 . 121.1 no
C39 . C38 . H381 . 119.2 no
C38 . C39 . N2 . 121.7(3) yes
C38 . C39 . C40 . 119.8(3) yes
N2 . C39 . C40 . 118.4(2) yes
C39 . C40 . H401 . 108.3 no
C39 . C40 . H402 . 111.2 no
H401 . C40 . H402 . 108.0 no
C39 . C40 . H403 . 111.7 no
H401 . C40 . H403 . 108.4 no
H402 . C40 . H403 . 109.1 no
C36 . C44 . N2 . 122.3(2) yes
C36 . C44 . C45 . 119.3(2) yes
N2 . C44 . C45 . 118.4(2) yes
C44 . C45 . C33 . 119.9(2) yes
C44 . C45 . N1 . 117.1(2) yes
C33 . C45 . N1 . 123.0(3) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N3 . H1 . O2 . 137 0.87 1.94 2.642(4) yes
N4 . H42 . O4 . 139 0.83 2.04 2.720(4) yes
C32 . H321 . O1 2_766 141 0.93 2.49 3.271(4) yes
C40 . H403 . O2 . 126 0.96 2.47 3.136(4) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 2336781'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.7879(16)
_cell_length_b                   28.495(4)
_cell_length_c                   10.0793(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.441(4)
_cell_angle_gamma                90
_cell_volume                     3661.8(9)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C41 H37 Co1 N4 O4 
# Dc =      1.29 Fooo =   1480.00 Mu =      5.15 M =    708.70
# Found Formula = C42 H38 Co1 N2 O6 
# Dc =      1.32 FOOO =   1516.00 Mu =      5.19 M =    725.71

_chemical_formula_sum            'C42 H38 Co1 N2 O6'
_chemical_formula_moiety         'C42 H38 Co1 N2 O6'
_chemical_compound_source        ?
_chemical_formula_weight         725.71


_cell_measurement_reflns_used    188
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1516
_exptl_absorpt_coefficient_mu    0.519

# Sheldrick geometric approximatio 0.93 0.93 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            34918
_reflns_number_total             6937
_diffrn_reflns_av_R_equivalents  0.007
# Number of reflections without Friedels Law is 13644 
# Number of reflections with Friedels Law is 6937 
# Theoretical number of reflections is about 7020 


_diffrn_reflns_theta_min         1.429
_diffrn_reflns_theta_max         25.767
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        25.252
_diffrn_measured_fraction_theta_full 0.994


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              34
_reflns_limit_l_min              0
_reflns_limit_l_max              12

_oxford_diffrn_Wilson_B_factor   4.70
_oxford_diffrn_Wilson_scale      129.49

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.59
_refine_diff_density_max         0.44


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     5
_refine_ls_number_parameters     458
_oxford_refine_ls_R_factor_ref   0.0566
_refine_ls_wR_factor_ref         0.0844
_refine_ls_goodness_of_fit_ref   0.9998
_refine_ls_shift/su_max          0.0002861
_refine_ls_shift/su_mean         0.0000257


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6918
_refine_ls_R_factor_all          0.0724
_refine_ls_wR_factor_all         0.0856

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5178
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_gt          0.0844

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.34 1.63 0.438 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.26016(4) 0.417745(16) 0.63698(5) 0.0691 1.0000 Uani . . . . . .
N1 N 0.1653(2) 0.45615(9) 0.4932(3) 0.0598 1.0000 Uani . . . . . .
N2 N 0.3486(2) 0.48001(8) 0.6287(3) 0.0578 1.0000 Uani . . . . . .
O1 O 0.36394(17) 0.38161(8) 0.5334(2) 0.0672 1.0000 Uani . . . . . .
O2 O 0.23029(17) 0.34330(7) 0.5665(2) 0.0690 1.0000 Uani . . . . . .
O3 O 0.96950(18) 0.28833(7) 0.4858(2) 0.0668 1.0000 Uani . . . . . .
O4 O 0.15802(17) 0.43609(8) 0.7887(2) 0.0654 1.0000 Uani . . . . . .
O5 O 0.27922(18) 0.38742(8) 0.8351(2) 0.0687 1.0000 Uani . . . . . .
O6 O -0.44462(17) 0.37948(8) 1.0189(2) 0.0663 1.0000 Uani . . . . . .
C1 C 0.3153(3) 0.34526(12) 0.5170(3) 0.0640 1.0000 Uani . . . . . .
C2 C 0.3520(3) 0.30494(11) 0.4339(3) 0.0670 1.0000 Uani D . . . . .
C3 C 0.3073(5) 0.3174(3) 0.2952(5) 0.075(2) 0.5000 Uiso D . . . 1 .
C4 C 0.4695(3) 0.30074(11) 0.4623(3) 0.0651 1.0000 Uani . . . . . .
C5 C 0.5500(3) 0.31007(11) 0.3804(3) 0.0636 1.0000 Uani . . . . . .
C6 C 0.6547(3) 0.30572(11) 0.4103(3) 0.0631 1.0000 Uani . . . . . .
C7 C 0.7309(3) 0.31609(11) 0.3195(3) 0.0631 1.0000 Uani . . . . . .
C8 C 0.8291(3) 0.31058(11) 0.3472(3) 0.0643 1.0000 Uani . . . . . .
C9 C 0.8657(3) 0.29233(11) 0.4704(3) 0.0633 1.0000 Uani . . . . . .
C10 C 0.8000(3) 0.28341(10) 0.5692(3) 0.0639 1.0000 Uani . . . . . .
C11 C 0.6924(3) 0.28870(10) 0.5368(3) 0.0615 1.0000 Uani . . . . . .
C12 C 0.6217(3) 0.28051(11) 0.6323(3) 0.0644 1.0000 Uani . . . . . .
C13 C 0.5112(3) 0.28481(11) 0.5920(3) 0.0639 1.0000 Uani . . . . . .
C14 C 1.0176(3) 0.27423(12) 0.6086(3) 0.0686 1.0000 Uani . . . . . .
C15 C 0.2033(3) 0.40944(12) 0.8664(3) 0.0618 1.0000 Uani . . . . . .
C16 C 0.1712(3) 0.40038(11) 1.0060(3) 0.0655 1.0000 Uani D . . . . .
C17 C 0.2386(6) 0.3730(3) 1.1078(7) 0.0979(18) 0.5000 Uiso D U . . 2 .
C18 C 0.0535(3) 0.39199(12) 0.9993(3) 0.0632 1.0000 Uani . . . . . .
C19 C -0.0158(2) 0.42281(12) 1.0342(3) 0.0637 1.0000 Uani . . . . . .
C20 C -0.1261(2) 0.41182(11) 1.0285(3) 0.0613 1.0000 Uani . . . . . .
C21 C -0.2048(3) 0.44349(11) 1.0711(3) 0.0640 1.0000 Uani . . . . . .
C22 C -0.3044(3) 0.43244(11) 1.0652(3) 0.0653 1.0000 Uani . . . . . .
C23 C -0.3383(3) 0.38913(11) 1.0185(3) 0.0621 1.0000 Uani . . . . . .
C24 C -0.2683(2) 0.35686(11) 0.9771(3) 0.0619 1.0000 Uani . . . . . .
C25 C -0.1608(2) 0.36716(11) 0.9804(3) 0.0607 1.0000 Uani . . . . . .
C26 C -0.0835(3) 0.33521(11) 0.9415(3) 0.0643 1.0000 Uani . . . . . .
C27 C 0.0203(3) 0.34782(12) 0.9536(3) 0.0642 1.0000 Uani . . . . . .
C28 C -0.4871(3) 0.33869(12) 0.9559(3) 0.0676 1.0000 Uani . . . . . .
C29 C 0.0277(3) 0.39875(11) 0.4670(3) 0.0663 1.0000 Uani . . . . . .
C30 C 0.0695(3) 0.44412(11) 0.4328(3) 0.0638 1.0000 Uani . . . . . .
C31 C 0.0204(3) 0.47696(12) 0.3409(3) 0.0642 1.0000 Uani . . . . . .
C32 C 0.0666(3) 0.51804(12) 0.3135(3) 0.0653 1.0000 Uani . . . . . .
C33 C 0.1620(3) 0.53103(11) 0.3730(3) 0.0640 1.0000 Uani . . . . . .
C34 C 0.2076(3) 0.57336(11) 0.3449(3) 0.0656 1.0000 Uani . . . . . .
C35 C 0.3023(3) 0.58308(11) 0.4115(3) 0.0651 1.0000 Uani . . . . . .
C36 C 0.3536(3) 0.55352(11) 0.5068(3) 0.0634 1.0000 Uani . . . . . .
C37 C 0.4498(3) 0.56241(12) 0.5744(3) 0.0642 1.0000 Uani . . . . . .
C38 C 0.4939(3) 0.53213(11) 0.6688(3) 0.0648 1.0000 Uani . . . . . .
C39 C 0.4419(3) 0.49015(11) 0.6948(3) 0.0623 1.0000 Uani . . . . . .
C40 C 0.4885(3) 0.45465(11) 0.7958(3) 0.0660 1.0000 Uani . . . . . .
C41 C 0.2064(3) 0.49833(11) 0.4669(3) 0.0587 1.0000 Uani . . . . . .
C42 C 0.3059(3) 0.51015(10) 0.5382(3) 0.0585 1.0000 Uani . . . . . .
C43 C 0.2814(6) 0.2620(2) 0.4325(8) 0.094(2) 0.5000 Uiso D . . . 2 .
C44 C 0.2259(6) 0.4287(3) 1.1179(6) 0.0927(18) 0.5000 Uiso D U . . 1 .
H21 H 0.3459 0.3169 0.3446 0.0800 0.5000 Uiso . . . . 2 .
H22 H 0.3196 0.2766 0.4584 0.0800 0.5000 Uiso R . . . 1 .
H31 H 0.2979 0.2889 0.2431 0.1054 0.5000 Uiso R . . . 1 .
H32 H 0.3624 0.3369 0.2611 0.1059 0.5000 Uiso R . . . 1 .
H33 H 0.2415 0.3350 0.2957 0.1062 0.5000 Uiso R . . . 1 .
H51 H 0.5264 0.3206 0.2925 0.0780 1.0000 Uiso R . . . . .
H71 H 0.7013 0.3244 0.2333 0.0763 1.0000 Uiso R . . . . .
H81 H 0.8789 0.3174 0.2853 0.0765 1.0000 Uiso R . . . . .
H101 H 0.8226 0.2733 0.6502 0.0751 1.0000 Uiso R . . . . .
H121 H 0.6419 0.2721 0.7164 0.0767 1.0000 Uiso R . . . . .
H131 H 0.4631 0.2773 0.6546 0.0767 1.0000 Uiso R . . . . .
H141 H 0.9943 0.2438 0.6383 0.1041 1.0000 Uiso R . . . . .
H142 H 1.0021 0.2990 0.6713 0.1046 1.0000 Uiso R . . . . .
H143 H 1.0933 0.2719 0.6039 0.1046 1.0000 Uiso R . . . . .
H161 H 0.1761 0.4315 1.0443 0.0773 0.5000 Uiso . . . . 2 .
H162 H 0.1984 0.3698 1.0241 0.0773 0.5000 Uiso R . . . 1 .
H171 H 0.3119 0.3862 1.1114 0.1506 0.5000 Uiso R . . . 2 .
H172 H 0.2330 0.3404 1.0692 0.1503 0.5000 Uiso R . . . 2 .
H173 H 0.2080 0.3749 1.1977 0.1507 0.5000 Uiso R . . . 2 .
H191 H 0.0073 0.4537 1.0603 0.0764 1.0000 Uiso R . . . . .
H211 H -0.1832 0.4726 1.1023 0.0770 1.0000 Uiso R . . . . .
H221 H -0.3532 0.4530 1.0965 0.0781 1.0000 Uiso R . . . . .
H241 H -0.2904 0.3255 0.9473 0.0731 1.0000 Uiso R . . . . .
H261 H -0.1064 0.3051 0.9070 0.0745 1.0000 Uiso R . . . . .
H271 H 0.0713 0.3264 0.9315 0.0772 1.0000 Uiso R . . . . .
H281 H -0.4723 0.3392 0.8630 0.1021 1.0000 Uiso R . . . . .
H282 H -0.5637 0.3378 0.9605 0.1018 1.0000 Uiso R . . . . .
H283 H -0.4559 0.3092 0.9975 0.1011 1.0000 Uiso R . . . . .
H291 H 0.0395 0.3917 0.5636 0.0989 1.0000 Uiso R . . . . .
H292 H 0.0608 0.3744 0.4195 0.0992 1.0000 Uiso R . . . . .
H293 H -0.0477 0.3990 0.4432 0.0996 1.0000 Uiso R . . . . .
H311 H -0.0448 0.4681 0.3014 0.0780 1.0000 Uiso R . . . . .
H321 H 0.0333 0.5377 0.2503 0.0797 1.0000 Uiso R . . . . .
H341 H 0.1748 0.5939 0.2794 0.0792 1.0000 Uiso R . . . . .
H351 H 0.3369 0.6115 0.3933 0.0775 1.0000 Uiso R . . . . .
H371 H 0.4827 0.5898 0.5574 0.0761 1.0000 Uiso R . . . . .
H381 H 0.5592 0.5386 0.7158 0.0770 1.0000 Uiso R . . . . .
H401 H 0.5591 0.4615 0.8210 0.0990 1.0000 Uiso R . . . . .
H402 H 0.4476 0.4547 0.8751 0.0976 1.0000 Uiso R . . . . .
H403 H 0.4862 0.4236 0.7548 0.0981 1.0000 Uiso R . . . . .
H431 H 0.2098 0.2707 0.4098 0.1322 0.5000 Uiso R . . . 2 .
H432 H 0.3065 0.2418 0.3655 0.1321 0.5000 Uiso R . . . 2 .
H433 H 0.2885 0.2470 0.5181 0.1319 0.5000 Uiso R . . . 2 .
H441 H 0.2872 0.4413 1.0930 0.1343 0.5000 Uiso R . . . 1 .
H442 H 0.1816 0.4524 1.1413 0.1344 0.5000 Uiso R . . . 1 .
H443 H 0.2410 0.4090 1.1891 0.1338 0.5000 Uiso R . . . 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.091866(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 2.121(3) yes
Co1 . N2 . 2.110(3) yes
Co1 . O1 . 2.031(2) yes
Co1 . O2 . 2.260(2) yes
Co1 . O4 . 2.151(2) yes
Co1 . O5 . 2.172(2) yes
N1 . C30 . 1.369(4) yes
N1 . C41 . 1.346(4) yes
N2 . C39 . 1.351(4) yes
N2 . C42 . 1.339(4) yes
O1 . C1 . 1.213(4) yes
O2 . C1 . 1.232(3) yes
O3 . C9 . 1.329(4) yes
O3 . C14 . 1.398(4) yes
O4 . C15 . 1.207(4) yes
O5 . C15 . 1.218(3) yes
O6 . C23 . 1.388(4) yes
O6 . C28 . 1.413(4) yes
C1 . C2 . 1.518(4) yes
C2 . C3 . 1.511(4) yes
C2 . C4 . 1.511(4) yes
C2 . H22 . 0.950 no
C3 . H31 . 0.969 no
C3 . H32 . 0.979 no
C3 . H33 . 0.980 no
C4 . C5 . 1.394(4) yes
C4 . C13 . 1.446(4) yes
C5 . C6 . 1.356(4) yes
C5 . H51 . 0.962 no
C6 . C7 . 1.418(4) yes
C6 . C11 . 1.414(4) yes
C7 . C8 . 1.274(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.394(5) yes
C8 . H81 . 0.946 no
C9 . C10 . 1.375(4) yes
C10 . C11 . 1.398(4) yes
C10 . H101 . 0.892 no
C11 . C12 . 1.390(4) yes
C12 . C13 . 1.444(4) yes
C12 . H121 . 0.900 no
C13 . H131 . 0.940 no
C14 . H141 . 0.971 no
C14 . H142 . 0.978 no
C14 . H143 . 0.975 no
C15 . C16 . 1.518(4) yes
C16 . C18 . 1.520(4) yes
C16 . C44 . 1.513(4) yes
C16 . H162 . 0.950 no
C17 . H171 . 1.009 no
C17 . H172 . 1.007 no
C17 . H173 . 1.016 no
C18 . C19 . 1.315(4) yes
C18 . C27 . 1.395(4) yes
C19 . C20 . 1.441(4) yes
C19 . H191 . 0.959 no
C20 . C21 . 1.442(4) yes
C20 . C25 . 1.420(4) yes
C21 . C22 . 1.309(4) yes
C21 . H211 . 0.922 no
C22 . C23 . 1.378(4) yes
C22 . H221 . 0.929 no
C23 . C24 . 1.371(4) yes
C24 . C25 . 1.403(4) yes
C24 . H241 . 0.978 no
C25 . C26 . 1.420(4) yes
C26 . C27 . 1.371(4) yes
C26 . H261 . 0.964 no
C27 . H271 . 0.933 no
C28 . H281 . 0.970 no
C28 . H282 . 0.984 no
C28 . H283 . 1.009 no
C29 . C30 . 1.451(4) yes
C29 . H291 . 0.994 no
C29 . H292 . 0.959 no
C29 . H293 . 0.975 no
C30 . C31 . 1.427(4) yes
C31 . C32 . 1.349(4) yes
C31 . H311 . 0.931 no
C32 . C33 . 1.368(5) yes
C32 . H321 . 0.927 no
C33 . C34 . 1.378(4) yes
C33 . C41 . 1.416(4) yes
C34 . C35 . 1.366(5) yes
C34 . H341 . 0.956 no
C35 . C36 . 1.402(4) yes
C35 . H351 . 0.948 no
C36 . C37 . 1.383(5) yes
C36 . C42 . 1.424(4) yes
C37 . C38 . 1.373(4) yes
C37 . H371 . 0.910 no
C38 . C39 . 1.403(4) yes
C38 . H381 . 0.945 no
C39 . C40 . 1.523(4) yes
C40 . H401 . 0.939 no
C40 . H402 . 0.988 no
C40 . H403 . 0.975 no
C41 . C42 . 1.451(4) yes
C43 . H431 . 0.960 no
C43 . H432 . 0.962 no
C43 . H433 . 0.961 no
C44 . H441 . 0.915 no
C44 . H442 . 0.923 no
C44 . H443 . 0.920 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 79.59(11) yes
N1 . Co1 . O1 . 105.81(10) yes
N2 . Co1 . O1 . 91.85(9) yes
N1 . Co1 . O2 . 101.29(10) yes
N2 . Co1 . O2 . 148.78(9) yes
O1 . Co1 . O2 . 57.58(8) yes
N1 . Co1 . O4 . 90.78(9) yes
N2 . Co1 . O4 . 100.41(9) yes
O1 . Co1 . O4 . 160.99(9) yes
O2 . Co1 . O4 . 110.76(8) yes
N1 . Co1 . O5 . 148.33(9) yes
N2 . Co1 . O5 . 110.39(10) yes
O1 . Co1 . O5 . 103.86(9) yes
O2 . Co1 . O5 . 85.41(8) yes
O4 . Co1 . O5 . 58.28(8) yes
Co1 . N1 . C30 . 128.3(2) yes
Co1 . N1 . C41 . 112.6(2) yes
C30 . N1 . C41 . 119.1(3) yes
Co1 . N2 . C39 . 128.0(2) yes
Co1 . N2 . C42 . 112.0(2) yes
C39 . N2 . C42 . 119.8(3) yes
Co1 . O1 . C1 . 98.9(2) yes
Co1 . O2 . C1 . 87.2(2) yes
C9 . O3 . C14 . 119.7(3) yes
Co1 . O4 . C15 . 91.23(19) yes
Co1 . O5 . C15 . 89.9(2) yes
C23 . O6 . C28 . 120.3(2) yes
O2 . C1 . O1 . 116.3(3) yes
O2 . C1 . C2 . 120.7(3) yes
O1 . C1 . C2 . 123.0(3) yes
C1 . C2 . C3 . 102.8(4) yes
C1 . C2 . C4 . 107.5(3) yes
C3 . C2 . C4 . 119.6(4) yes
C1 . C2 . H22 . 109.9 no
C3 . C2 . H22 . 107.4 no
C4 . C2 . H22 . 109.3 no
C2 . C3 . H31 . 109.1 no
C2 . C3 . H32 . 103.1 no
H31 . C3 . H32 . 110.4 no
C2 . C3 . H33 . 112.3 no
H31 . C3 . H33 . 111.1 no
H32 . C3 . H33 . 110.7 no
C2 . C4 . C5 . 129.9(3) yes
C2 . C4 . C13 . 119.2(3) yes
C5 . C4 . C13 . 110.9(3) yes
C4 . C5 . C6 . 127.8(3) yes
C4 . C5 . H51 . 114.4 no
C6 . C5 . H51 . 117.8 no
C5 . C6 . C7 . 123.6(3) yes
C5 . C6 . C11 . 119.6(3) yes
C7 . C6 . C11 . 116.8(3) yes
C6 . C7 . C8 . 123.2(3) yes
C6 . C7 . H71 . 113.4 no
C8 . C7 . H71 . 123.1 no
C7 . C8 . C9 . 119.9(3) yes
C7 . C8 . H81 . 122.2 no
C9 . C8 . H81 . 117.8 no
C8 . C9 . O3 . 113.6(3) yes
C8 . C9 . C10 . 122.2(3) yes
O3 . C9 . C10 . 124.0(3) yes
C9 . C10 . C11 . 117.1(3) yes
C9 . C10 . H101 . 123.4 no
C11 . C10 . H101 . 119.4 no
C6 . C11 . C10 . 120.5(3) yes
C6 . C11 . C12 . 119.1(3) yes
C10 . C11 . C12 . 120.1(3) yes
C11 . C12 . C13 . 117.8(3) yes
C11 . C12 . H121 . 122.8 no
C13 . C12 . H121 . 119.4 no
C4 . C13 . C12 . 124.4(3) yes
C4 . C13 . H131 . 117.6 no
C12 . C13 . H131 . 118.0 no
O3 . C14 . H141 . 113.9 no
O3 . C14 . H142 . 105.5 no
H141 . C14 . H142 . 111.2 no
O3 . C14 . H143 . 110.3 no
H141 . C14 . H143 . 106.5 no
H142 . C14 . H143 . 109.5 no
O5 . C15 . O4 . 120.5(3) yes
O5 . C15 . C16 . 115.5(3) yes
O4 . C15 . C16 . 124.0(3) yes
C15 . C16 . C18 . 108.8(3) yes
C15 . C16 . C44 . 117.2(4) yes
C18 . C16 . C44 . 121.1(4) yes
C15 . C16 . H162 . 102.2 no
C18 . C16 . H162 . 102.2 no
C44 . C16 . H162 . 101.8 no
C16 . C17 . H171 . 108.2 no
C16 . C17 . H172 . 101.2 no
H171 . C17 . H172 . 113.3 no
C16 . C17 . H173 . 109.9 no
H171 . C17 . H173 . 111.7 no
H172 . C17 . H173 . 111.9 no
C16 . C18 . C19 . 124.7(3) yes
C16 . C18 . C27 . 115.6(3) yes
C19 . C18 . C27 . 119.7(3) yes
C18 . C19 . C20 . 121.5(3) yes
C18 . C19 . H191 . 119.1 no
C20 . C19 . H191 . 119.4 no
C19 . C20 . C21 . 123.7(3) yes
C19 . C20 . C25 . 119.2(3) yes
C21 . C20 . C25 . 117.1(3) yes
C20 . C21 . C22 . 122.4(3) yes
C20 . C21 . H211 . 117.8 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 120.6(3) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 118.7 no
O6 . C23 . C22 . 117.3(3) yes
O6 . C23 . C24 . 122.1(3) yes
C22 . C23 . C24 . 120.6(3) yes
C23 . C24 . C25 . 120.9(3) yes
C23 . C24 . H241 . 121.8 no
C25 . C24 . H241 . 117.3 no
C20 . C25 . C24 . 118.4(3) yes
C20 . C25 . C26 . 117.6(3) yes
C24 . C25 . C26 . 124.1(3) yes
C25 . C26 . C27 . 119.8(3) yes
C25 . C26 . H261 . 118.2 no
C27 . C26 . H261 . 122.0 no
C18 . C27 . C26 . 122.3(3) yes
C18 . C27 . H271 . 117.9 no
C26 . C27 . H271 . 119.8 no
O6 . C28 . H281 . 109.0 no
O6 . C28 . H282 . 110.5 no
H281 . C28 . H282 . 108.4 no
O6 . C28 . H283 . 111.9 no
H281 . C28 . H283 . 108.3 no
H282 . C28 . H283 . 108.7 no
C30 . C29 . H291 . 112.5 no
C30 . C29 . H292 . 109.9 no
H291 . C29 . H292 . 107.6 no
C30 . C29 . H293 . 108.0 no
H291 . C29 . H293 . 108.4 no
H292 . C29 . H293 . 110.5 no
C29 . C30 . N1 . 116.8(3) yes
C29 . C30 . C31 . 125.9(3) yes
N1 . C30 . C31 . 117.2(3) yes
C30 . C31 . C32 . 121.6(3) yes
C30 . C31 . H311 . 115.7 no
C32 . C31 . H311 . 122.7 no
C31 . C32 . C33 . 122.3(3) yes
C31 . C32 . H321 . 118.7 no
C33 . C32 . H321 . 119.0 no
C32 . C33 . C34 . 121.6(3) yes
C32 . C33 . C41 . 114.4(3) yes
C34 . C33 . C41 . 124.0(3) yes
C33 . C34 . C35 . 116.7(3) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 122.7 no
C34 . C35 . C36 . 124.3(3) yes
C34 . C35 . H351 . 119.2 no
C36 . C35 . H351 . 116.5 no
C35 . C36 . C37 . 125.4(3) yes
C35 . C36 . C42 . 119.2(3) yes
C37 . C36 . C42 . 115.4(3) yes
C36 . C37 . C38 . 121.9(3) yes
C36 . C37 . H371 . 118.1 no
C38 . C37 . H371 . 119.9 no
C37 . C38 . C39 . 119.3(3) yes
C37 . C38 . H381 . 121.7 no
C39 . C38 . H381 . 119.0 no
C38 . C39 . N2 . 120.2(3) yes
C38 . C39 . C40 . 121.6(3) yes
N2 . C39 . C40 . 118.2(3) yes
C39 . C40 . H401 . 111.2 no
C39 . C40 . H402 . 109.6 no
H401 . C40 . H402 . 109.7 no
C39 . C40 . H403 . 108.8 no
H401 . C40 . H403 . 107.5 no
H402 . C40 . H403 . 110.1 no
C33 . C41 . N1 . 125.2(3) yes
C33 . C41 . C42 . 118.0(3) yes
N1 . C41 . C42 . 116.8(3) yes
C41 . C42 . C36 . 117.7(3) yes
C41 . C42 . N2 . 119.0(3) yes
C36 . C42 . N2 . 123.3(3) yes
C2 . C43 . H431 . 110.5 no
C2 . C43 . H432 . 105.0 no
H431 . C43 . H432 . 110.6 no
C2 . C43 . H433 . 109.6 no
H431 . C43 . H433 . 110.5 no
H432 . C43 . H433 . 110.5 no
C16 . C44 . H441 . 111.2 no
C16 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 109.8 no
C16 . C44 . H443 . 108.2 no
H441 . C44 . H443 . 108.6 no
H442 . C44 . H443 . 110.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C44 . H161 . O4 . 143 0.94 2.57 3.371(5) yes
C44 . H161 . C15 . 123 0.94 1.96 2.588(5) yes
C44 . H161 . C18 . 128 0.94 1.95 2.641(5) yes
C44 . H161 . C19 . 129 0.94 2.46 3.145(5) yes
C17 . H162 . C15 . 128 0.96 1.95 2.652(5) yes
C17 . H162 . C18 . 121 0.96 1.96 2.587(5) yes
C17 . H162 . C27 . 135 0.96 2.42 3.171(5) yes
C32 . H321 . O4 2_566 132 0.93 2.56 3.250(5) yes
C37 . H371 . O1 2_666 141 0.91 2.37 3.131(5) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
