# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

#\#CIF_1.1
 
#  CIF produced by WinGX routine CIF_UPDATE
#  Created on 2017-09-04 at 10:39:03
#  Using CIFtbx version 3.0.4  1 Sep 2006
 
#  Dictionary name : cif_core.dic
#  Dictionary vers : 2.4.3
#  Request file    : c:\wingx\files\archive.reqdat
#  CIF files read  : rdc88
 
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#
 
data_global
 
#------------------ AUDIT DETAILS -------------------------------------------#
 
_audit_creation_date            2017-09-04
_audit_creation_method          'WinGX routine CIF_UPDATE'
_audit_conform_dict_name        cif_core.dic
_audit_conform_dict_version     2.4
_audit_conform_dict_location    ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record            ?
 
#==============================================================================
#
# SUBMISSION DETAILS
# Name and address of author for correspondence
 
_publ_contact_author_name       'Ramallho Freitas, Maria Clara'
_publ_contact_author_address
;
 
;
_publ_contact_author_email       'maria_freitas@id.uff.br'
_publ_contact_author_fax         ' '
_publ_contact_author_phone       '(24)981027676'
 
 
_publ_contact_letter
;
 Submission dated :2017-09-04
 
Please consider this CIF for submission to the Cambridge Crystallographic
Data Centre. I certify that all authors have seen and approved of this
submission, that all have made significant scientific contributions to the
work reported, and that all share responsibility and accountability for
the results.
 
This CIF  is submitted as a personal communication
 
This CIF is submitted as part of a journal submission
<Insert Journal details here>
 
<Insert NAME here>
;
 
 
#==============================================================================
#
# TITLE AND AUTHOR LIST
 
_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
 
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
 
loop_
 _publ_author_name
 _publ_author_address
'Scaldini, Felipe Mageste'
;
Departament of chemistry
Universidade Federal de Juiz de Fora
R. Jose Lourenco Kelmer, s/n
Campus Universitário,
Juiz de Fora Zip code:  36036-900
;
'Ramalho Freitas, Maria Clara'
;
Institute of Physics
Universidade Federal Fluminense
Laboratório de difração de raios x (LDRX-UFF),
Av. Gal. Milton Tavares de Souza, s/n
Campus Praia Vermelha,
Niterói-RJ Zip code  24210-346
;
'Yoshida, Maria Irene' 
;
Departament of chemistry
Universidade Federal de Minas Gerais
Av. Antonio Carlos, 6627
Campus Pampulha
Belo Horizonte � MG   Zip code 31270-901 
; 
'De Souza Reis, Mario'
;
Institute of Physics
Universidade Federal Fluminense
Laboratório de difração de raios x (LDRX-UFF),
Av. Gal. Milton Tavares de Souza, s/n
Campus Praia Vermelha,
Niterói-RJ Zip code  24210-346
;
'Krambrock, Klaus' 
;
Departament of Physics
Universidade Federal de Minas Gerais
Av. Antonio Carlos, 6627
Campus Pampulha
Belo Horizonte � MG   Zip code: 31270-901 
;
'Cavalieri Machado, Flavia'
;
Departament of chemistry
Universidade Federal Juiz de Fora
R. Jose Louren�o Kelmer, s/n
Campus Universitario,
Juiz de Fora Zip code:  36036-900
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#
 
data_rdc88
 
_audit_creation_date                    2017-09-04T10:39:03-00:00
_audit_creation_method                  'WinGX routine CIF_UPDATE'
 
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
 
_chemical_formula_sum                   'C19 H20 Co N2 O7'
_chemical_formula_weight                447.3
 
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
 
_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M          'P b c a'
_symmetry_space_group_name_Hall         '-P 2ac 2ab'
_symmetry_Int_Tables_number             61
loop_
    _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
 
_cell_length_a                          10.0102(3)
_cell_length_b                          9.8872(3)
_cell_length_c                          38.8711(14)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            3847.2(2)
_cell_formula_units_Z                   8
_cell_measurement_temperature           293(2)
_cell_measurement_reflns_used           7546
_cell_measurement_theta_min             2.62
_cell_measurement_theta_max             26.10
 
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
 
_exptl_crystal_size_max                 0.445
_exptl_crystal_size_mid                 0.322
_exptl_crystal_size_min                 0.226
_exptl_crystal_density_diffrn           1.545
_exptl_crystal_F_000                    1848
 
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_crystal_description              square 
_exptl_absorpt_coefficient_mu           0.937
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details          SADABS 
_exptl_absorpt_correction_T_min         0.6542
_exptl_absorpt_correction_T_max         0.7454
 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_measurement_device_type         'Bruker APEX-II CCD'
_diffrn_measurement_method              'φ and ω scans'  
_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_reflns_av_R_equivalents         0.044
_diffrn_reflns_av_unetI/netI            0.0365
_diffrn_reflns_number                   23502
_diffrn_reflns_limit_h_min              -12
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              -11
_diffrn_reflns_limit_k_max              12
_diffrn_reflns_limit_l_min              -47
_diffrn_reflns_limit_l_max              48
_diffrn_reflns_theta_min                2.289
_diffrn_reflns_theta_max                26.426
_diffrn_reflns_theta_full               25.242
_diffrn_measured_fraction_theta_full
                                        0.999
_diffrn_measured_fraction_theta_max
                                        0.992
_diffrn_reflns_Laue_measured_fraction_full
                                        0.999
_diffrn_reflns_Laue_measured_fraction_max
                                        0.992
_diffrn_reflns_point_group_measured_fraction_full
                                        0.999
_diffrn_reflns_point_group_measured_fraction_max
                                        0.992
_reflns_Friedel_coverage                0
_reflns_number_total                    3936
_reflns_number_gt                       2870
_reflns_threshold_expression            'I > 2σ(I)'
 
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
 
_computing_structure_refinement         'SHELXL-2014/7 (Sheldrick, 2014)'
 
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#
 
_atom_sites_solution_hydrogens          mixed
 
#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
 
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0411P)²+2.7973P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment           mixed
_refine_ls_extinction_method            none
_refine_ls_number_reflns                3936
_refine_ls_number_parameters            269
_refine_ls_number_restraints            2
_refine_ls_R_factor_all                 0.0685
_refine_ls_R_factor_gt                  0.0398
_refine_ls_wR_factor_ref                0.0939
_refine_ls_wR_factor_gt                 0.0845
_refine_ls_goodness_of_fit_ref          1.037
_refine_ls_restrained_S_all             1.037
_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0
_refine_diff_density_max                0.545
_refine_diff_density_min                -0.266
_refine_diff_density_rms                0.059
 
#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#
 
 
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#
 
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
loop_
    _atom_site_label
    _atom_site_type_symbol
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_occupancy
    _atom_site_site_symmetry_order
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
O4 O 0.23644(18) 0.21401(16) 0.43175(5) 0.0369(4) Uani 1 1 d . . . . .
O2 O 0.0032(2) 0.15263(19) 0.47079(4) 0.0456(5) Uani 1 1 d . . . . .
O3 O -0.1218(3) 0.3322(2) 0.46064(6) 0.0732(8) Uani 1 1 d . . . . .
C4 C -0.0579(3) 0.2344(3) 0.45118(7) 0.0339(6) Uani 1 1 d . . . . .
C5 C 0.1837(2) 0.3115(2) 0.41599(6) 0.0239(5) Uani 1 1 d . . . . .
O5 O 0.22236(17) 0.43089(16) 0.41711(4) 0.0310(4) Uani 1 1 d . . . . .
O6W O 0.05595(18) -0.14942(17) 0.46144(5) 0.0376(5) Uani 1 1 d . . . . .
H6WA H 0.0371 -0.1472 0.4828 0.056 Uiso 1 1 d R U . . .
H6WB H 0.1104 -0.2139 0.4576 0.056 Uiso 1 1 d R U . . .
O7W O 0.2749(4) 0.0169(3) 0.48887(8) 0.0907(11) Uani 1 1 d D . . . .
H7WC H 0.296(5) 0.045(5) 0.5084(10) 0.136 Uiso 1 1 d D U . . .
H7WA H 0.339(4) 0.047(6) 0.4799(12) 0.136 Uiso 1 1 d D U . . .
Co1 Co 0.14326(4) 0.03269(3) 0.44684(2) 0.02863(12) Uani 1 1 d . . . . .
O1 O 0.06921(17) -0.04331(17) 0.35716(5) 0.0347(4) Uani 1 1 d . . . . .
N2 N 0.0957(2) 0.1840(2) 0.36670(5) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.0622(2) 0.2822(2) 0.39334(6) 0.0238(5) Uani 1 1 d . . . . .
H2 H 0.0284 0.3659 0.383 0.029 Uiso 1 1 calc R U . . .
C13 C -0.1357(2) -0.0301(2) 0.40817(7) 0.0315(6) Uani 1 1 d . . . . .
H13A H -0.1687 -0.0291 0.4316 0.038 Uiso 1 1 calc R U . . .
H13B H -0.1056 -0.1212 0.4031 0.038 Uiso 1 1 calc R U . . .
N1 N -0.01994(19) 0.06393(18) 0.40549(5) 0.0237(4) Uani 1 1 d . . . . .
C14 C -0.2486(3) 0.0054(2) 0.38417(7) 0.0309(6) Uani 1 1 d . . . . .
C3 C -0.0502(2) 0.2077(2) 0.41255(6) 0.0241(5) Uani 1 1 d . . . . .
H3 H -0.1361 0.2308 0.402 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1505(3) 0.2613(3) 0.30726(6) 0.0341(6) Uani 1 1 d . . . . .
C6 C 0.2002(3) 0.2087(3) 0.34139(7) 0.0337(6) Uani 1 1 d . . . . .
H6A H 0.2484 0.125 0.3375 0.04 Uiso 1 1 calc R U . . .
H6B H 0.263 0.2736 0.3509 0.04 Uiso 1 1 calc R U . . .
C1 C 0.0508(2) 0.0585(2) 0.37383(6) 0.0252(5) Uani 1 1 d . . . . .
C15 C -0.3536(3) 0.0859(3) 0.39541(8) 0.0390(7) Uani 1 1 d . . . . .
H15 H -0.3567 0.1132 0.4183 0.047 Uiso 1 1 calc R U . . .
C19 C -0.2497(3) -0.0390(3) 0.35057(8) 0.0524(8) Uani 1 1 d . . . . .
H19 H -0.1823 -0.0958 0.3427 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2148(3) 0.3669(3) 0.29147(8) 0.0484(8) Uani 1 1 d . . . . .
H12 H 0.2861 0.4089 0.3025 0.058 Uiso 1 1 calc R U . . .
C16 C -0.4535(3) 0.1261(3) 0.37312(9) 0.0486(8) Uani 1 1 d . . . . .
H16 H -0.5225 0.1812 0.3809 0.058 Uiso 1 1 calc R U . . .
C18 C -0.3508(3) 0.0010(4) 0.32858(9) 0.0697(11) Uani 1 1 d . . . . .
H18 H -0.351 -0.0295 0.3059 0.084 Uiso 1 1 calc R U . . .
C11 C 0.1749(4) 0.4118(4) 0.25941(9) 0.0674(10) Uani 1 1 d . . . . .
H11 H 0.219 0.4839 0.249 0.081 Uiso 1 1 calc R U . . .
C10 C 0.0715(4) 0.3507(4) 0.24304(9) 0.0772(12) Uani 1 1 d . . . . .
H10 H 0.0458 0.3802 0.2213 0.093 Uiso 1 1 calc R U . . .
C9 C 0.0051(4) 0.2462(4) 0.25830(9) 0.0751(12) Uani 1 1 d . . . . .
H9 H -0.0663 0.2051 0.2471 0.09 Uiso 1 1 calc R U . . .
C8 C 0.0443(3) 0.2015(3) 0.29057(8) 0.0558(9) Uani 1 1 d . . . . .
H8 H -0.0014 0.1307 0.301 0.067 Uiso 1 1 calc R U . . .
C17 C -0.4508(3) 0.0850(4) 0.33975(9) 0.0593(9) Uani 1 1 d . . . . .
H17 H -0.5166 0.1138 0.3245 0.071 Uiso 1 1 calc R U . . .
 
 
 
#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_distance
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
O4 C5 1.259(3) . ?
O4 Co1 2.1042(17) . ?
O2 C4 1.269(3) . ?
O2 Co1 2.0588(18) . ?
O3 C4 1.217(3) . ?
C4 C3 1.527(3) . ?
C5 O5 1.243(3) . ?
C5 C2 1.529(3) . ?
O5 Co1 2.0390(16) 7_665 ?
O6W Co1 2.0804(18) . ?
O7W Co1 2.105(2) . ?
Co1 O5 2.0389(16) 7_655 ?
Co1 N1 2.3125(19) . ?
O1 C1 1.212(3) . ?
N2 C1 1.348(3) . ?
N2 C6 1.457(3) . ?
N2 C2 1.459(3) . ?
C2 C3 1.538(3) . ?
C13 N1 1.489(3) . ?
C13 C14 1.507(4) . ?
N1 C1 1.421(3) . ?
N1 C3 1.479(3) . ?
C14 C19 1.378(4) . ?
C14 C15 1.389(4) . ?
C7 C12 1.372(4) . ?
C7 C8 1.379(4) . ?
C7 C6 1.509(4) . ?
C15 C16 1.382(4) . ?
C19 C18 1.383(5) . ?
C12 C11 1.382(4) . ?
C16 C17 1.360(5) . ?
C18 C17 1.372(5) . ?
C11 C10 1.357(5) . ?
C10 C9 1.365(5) . ?
C9 C8 1.387(4) . ?
 
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle_publ_flag
C5 O4 Co1 127.04(16) . . ?
C4 O2 Co1 115.07(15) . . ?
O3 C4 O2 125.4(2) . . ?
O3 C4 C3 117.5(2) . . ?
O2 C4 C3 117.1(2) . . ?
O5 C5 O4 125.4(2) . . ?
O5 C5 C2 116.6(2) . . ?
O4 C5 C2 118.0(2) . . ?
C5 O5 Co1 133.96(16) . 7_665 ?
O5 Co1 O2 171.83(7) 7_655 . ?
O5 Co1 O6W 90.26(7) 7_655 . ?
O2 Co1 O6W 95.11(8) . . ?
O5 Co1 O4 88.29(7) 7_655 . ?
O2 Co1 O4 86.39(8) . . ?
O6W Co1 O4 178.43(7) . . ?
O5 Co1 O7W 89.44(12) 7_655 . ?
O2 Co1 O7W 96.77(12) . . ?
O6W Co1 O7W 89.25(10) . . ?
O4 Co1 O7W 90.12(10) . . ?
O5 Co1 N1 97.95(7) 7_655 . ?
O2 Co1 N1 75.90(7) . . ?
O6W Co1 N1 90.49(7) . . ?
O4 Co1 N1 90.32(7) . . ?
O7W Co1 N1 172.61(12) . . ?
C1 N2 C6 122.2(2) . . ?
C1 N2 C2 112.93(19) . . ?
C6 N2 C2 122.2(2) . . ?
N2 C2 C5 110.59(19) . . ?
N2 C2 C3 101.17(18) . . ?
C5 C2 C3 113.15(19) . . ?
N1 C13 C14 113.2(2) . . ?
C1 N1 C3 107.39(18) . . ?
C1 N1 C13 115.15(19) . . ?
C3 N1 C13 115.32(18) . . ?
C1 N1 Co1 104.17(14) . . ?
C3 N1 Co1 98.29(13) . . ?
C13 N1 Co1 114.68(14) . . ?
C19 C14 C15 118.3(3) . . ?
C19 C14 C13 121.2(3) . . ?
C15 C14 C13 120.4(2) . . ?
N1 C3 C4 111.07(19) . . ?
N1 C3 C2 102.74(18) . . ?
C4 C3 C2 115.5(2) . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 C6 120.1(3) . . ?
C8 C7 C6 121.4(3) . . ?
N2 C6 C7 114.5(2) . . ?
O1 C1 N2 127.1(2) . . ?
O1 C1 N1 124.8(2) . . ?
N2 C1 N1 108.06(19) . . ?
C16 C15 C14 121.0(3) . . ?
C14 C19 C18 120.1(3) . . ?
C7 C12 C11 120.9(3) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C18 C19 120.8(3) . . ?
C10 C11 C12 120.0(3) . . ?
C11 C10 C9 120.3(3) . . ?
C10 C9 C8 119.8(4) . . ?
C7 C8 C9 120.5(3) . . ?
C16 C17 C18 119.8(3) . . ?
 
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion_publ_flag
Co1 O2 C4 O3 -163.4(3) . . . . ?
Co1 O2 C4 C3 16.7(3) . . . . ?
Co1 O4 C5 O5 154.72(19) . . . . ?
Co1 O4 C5 C2 -25.6(3) . . . . ?
O4 C5 O5 Co1 -10.4(4) . . . 7_665 ?
C2 C5 O5 Co1 169.88(15) . . . 7_665 ?
C1 N2 C2 C5 102.3(2) . . . . ?
C6 N2 C2 C5 -59.5(3) . . . . ?
C1 N2 C2 C3 -17.8(2) . . . . ?
C6 N2 C2 C3 -179.7(2) . . . . ?
O5 C5 C2 N2 120.8(2) . . . . ?
O4 C5 C2 N2 -59.0(3) . . . . ?
O5 C5 C2 C3 -126.6(2) . . . . ?
O4 C5 C2 C3 53.7(3) . . . . ?
C14 C13 N1 C1 -67.3(3) . . . . ?
C14 C13 N1 C3 58.7(3) . . . . ?
C14 C13 N1 Co1 171.85(16) . . . . ?
N1 C13 C14 C19 85.2(3) . . . . ?
N1 C13 C14 C15 -93.8(3) . . . . ?
C1 N1 C3 C4 -150.6(2) . . . . ?
C13 N1 C3 C4 79.5(3) . . . . ?
Co1 N1 C3 C4 -42.9(2) . . . . ?
C1 N1 C3 C2 -26.5(2) . . . . ?
C13 N1 C3 C2 -156.39(19) . . . . ?
Co1 N1 C3 C2 81.23(16) . . . . ?
O3 C4 C3 N1 -156.9(3) . . . . ?
O2 C4 C3 N1 23.0(3) . . . . ?
O3 C4 C3 C2 86.6(3) . . . . ?
O2 C4 C3 C2 -93.4(3) . . . . ?
N2 C2 C3 N1 25.8(2) . . . . ?
C5 C2 C3 N1 -92.5(2) . . . . ?
N2 C2 C3 C4 146.9(2) . . . . ?
C5 C2 C3 C4 28.6(3) . . . . ?
C1 N2 C6 C7 102.5(3) . . . . ?
C2 N2 C6 C7 -97.3(3) . . . . ?
C12 C7 C6 N2 135.2(3) . . . . ?
C8 C7 C6 N2 -47.6(4) . . . . ?
C6 N2 C1 O1 -14.5(4) . . . . ?
C2 N2 C1 O1 -176.4(2) . . . . ?
C6 N2 C1 N1 163.5(2) . . . . ?
C2 N2 C1 N1 1.6(3) . . . . ?
C3 N1 C1 O1 -165.4(2) . . . . ?
C13 N1 C1 O1 -35.5(3) . . . . ?
Co1 N1 C1 O1 91.0(2) . . . . ?
C3 N1 C1 N2 16.4(3) . . . . ?
C13 N1 C1 N2 146.4(2) . . . . ?
Co1 N1 C1 N2 -87.15(18) . . . . ?
C19 C14 C15 C16 -3.0(4) . . . . ?
C13 C14 C15 C16 176.0(2) . . . . ?
C15 C14 C19 C18 2.5(4) . . . . ?
C13 C14 C19 C18 -176.5(3) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
C6 C7 C12 C11 176.6(3) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C14 C19 C18 C17 0.1(5) . . . . ?
C7 C12 C11 C10 -0.4(5) . . . . ?
C12 C11 C10 C9 1.0(6) . . . . ?
C11 C10 C9 C8 -0.6(6) . . . . ?
C12 C7 C8 C9 1.0(5) . . . . ?
C6 C7 C8 C9 -176.2(3) . . . . ?
C10 C9 C8 C7 -0.5(6) . . . . ?
C15 C16 C17 C18 1.7(5) . . . . ?
C19 C18 C17 C16 -2.3(6) . . . . ?
 
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_site_symmetry_A
O6W H6WA O2 0.85 1.85 2.700(2) 176.9 5_556
O6W H6WB O4 0.85 1.97 2.734(2) 149.2 7_655
O7W H7WC O3 0.83(4) 1.90(5) 2.673(3) 154(5) 3_556
C6 H6B O1 0.97 2.48 3.422(3) 163.3 7_665
 
# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./
 
# END of CIF
