# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1_PBA_5NO2BIm
_database_code_depnum_ccdc_archive 'CCDC 1892640'
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 Co3 N6 O18'
_chemical_formula_sum            'C40 H30 Co3 N6 O18'
_chemical_formula_weight         1059.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.2457(5)
_cell_length_b                   11.4450(5)
_cell_length_c                   13.8215(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.8810(10)
_cell_angle_gamma                90
_cell_volume                     2050.41(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.74

_exptl_crystal_description       Plate-like
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             1074
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.289
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22683
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         30.789
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6388
_reflns_number_gt                5314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.7438P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6388
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.5000 0.5000 0.00989(7) Uani 1 2 d S . P . .
Co2 Co 0.25244(2) 0.38107(2) 0.53241(2) 0.01186(6) Uani 1 1 d . . . . .
O1 O 0.06744(9) 0.52222(11) 0.38100(10) 0.0158(2) Uani 1 1 d . . . . .
O2 O 0.23884(10) 0.49327(11) 0.41610(10) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.00018(10) 0.31908(10) 0.49331(10) 0.0161(2) Uani 1 1 d . . . . .
O4 O 0.15588(10) 0.25522(11) 0.47570(10) 0.0189(3) Uani 1 1 d . . . . .
O5 O 0.28088(10) 0.27885(12) 0.66847(10) 0.0213(3) Uani 1 1 d . . . . .
H1O5 H 0.3271 0.3121 0.7051 0.026 Uiso 1 1 d R U . . .
O6 O 0.14982(9) 1.00841(10) 0.09682(9) 0.0139(2) Uani 1 1 d . . . . .
O7 O 0.31491(9) 0.96976(11) 0.13060(10) 0.0182(3) Uani 1 1 d . . . . .
O8 O 0.47320(13) -0.03276(16) 0.73303(15) 0.0407(4) Uani 1 1 d . . . . .
O9 O 0.59472(14) -0.11527(14) 0.67349(12) 0.0357(4) Uani 1 1 d . . . . .
N1 N 0.39410(11) 0.32641(13) 0.50167(12) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.53561(12) 0.35035(15) 0.43883(13) 0.0224(3) Uani 1 1 d . . . . .
H1N2 H 0.5876 0.3982 0.4015 0.027 Uiso 1 1 d R U . . .
N3 N 0.53553(14) -0.03210(16) 0.67876(14) 0.0276(4) Uani 1 1 d . . . . .
C20 C 0.20181(19) 0.2449(2) 0.72017(18) 0.0382(6) Uani 1 1 d . . . . .
H20A H 0.1552 0.3110 0.7222 0.057 Uiso 1 1 calc R U . . .
H20B H 0.2336 0.2215 0.7878 0.057 Uiso 1 1 calc R U . . .
H20C H 0.1627 0.1791 0.6858 0.057 Uiso 1 1 calc R U . . .
C1 C 0.15748(13) 0.54464(14) 0.37219(13) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.17247(13) 0.64443(14) 0.30571(13) 0.0140(3) Uani 1 1 d . . . . .
C3 C 0.09698(13) 0.72984(16) 0.28259(14) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.0342 0.7220 0.3050 0.022 Uiso 1 1 calc R U . . .
C4 C 0.11259(13) 0.82685(16) 0.22689(14) 0.0174(3) Uani 1 1 d . . . . .
H4 H 0.0606 0.8850 0.2111 0.021 Uiso 1 1 calc R U . . .
C5 C 0.20492(13) 0.83814(14) 0.19440(13) 0.0139(3) Uani 1 1 d . . . . .
C6 C 0.22369(13) 0.94295(14) 0.13730(13) 0.0134(3) Uani 1 1 d . . . . .
C7 C 0.28053(13) 0.75191(15) 0.21720(14) 0.0170(3) Uani 1 1 d . . . . .
H7 H 0.3435 0.7596 0.1949 0.020 Uiso 1 1 calc R U . . .
C8 C 0.26416(14) 0.65528(16) 0.27213(14) 0.0171(3) Uani 1 1 d . . . . .
H8 H 0.3155 0.5963 0.2869 0.020 Uiso 1 1 calc R U . . .
C9 C 0.06357(13) 0.24046(14) 0.48522(13) 0.0144(3) Uani 1 1 d . . . . .
C10 C 0.02971(13) 0.11559(14) 0.49058(14) 0.0149(3) Uani 1 1 d . . . . .
C11 C -0.07088(15) 0.08947(16) 0.4940(2) 0.0297(5) Uani 1 1 d . . . . .
H11 H -0.1201 0.1506 0.4901 0.036 Uiso 1 1 calc R U . . .
C12 C 0.10100(15) 0.02553(16) 0.4970(2) 0.0300(5) Uani 1 1 d . . . . .
H12 H 0.1707 0.0427 0.4951 0.036 Uiso 1 1 calc R U . . .
C13 C 0.44062(14) 0.38923(16) 0.44358(15) 0.0197(4) Uani 1 1 d . . . . .
H13 H 0.4099 0.4558 0.4083 0.024 Uiso 1 1 calc R U . . .
C14 C 0.55384(14) 0.25356(18) 0.49772(15) 0.0213(4) Uani 1 1 d . . . . .
C15 C 0.46472(14) 0.23834(16) 0.53753(14) 0.0185(3) Uani 1 1 d . . . . .
C16 C 0.45764(15) 0.14459(17) 0.59918(15) 0.0211(4) Uani 1 1 d . . . . .
H16 H 0.3992 0.1328 0.6280 0.025 Uiso 1 1 calc R U . . .
C17 C 0.54164(15) 0.06887(18) 0.61623(15) 0.0232(4) Uani 1 1 d . . . . .
C18 C 0.62949(16) 0.0834(2) 0.57717(16) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.6840 0.0281 0.5919 0.033 Uiso 1 1 calc R U . . .
C19 C 0.63782(15) 0.1770(2) 0.51758(16) 0.0272(4) Uani 1 1 d . . . . .
H19 H 0.6977 0.1893 0.4911 0.033 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0428(13) . ?
Co1 O1 2.0429(13) 3_566 ?
Co1 O3 2.0728(12) . ?
Co1 O3 2.0728(12) 3_566 ?
Co1 O6 2.1551(12) 4_576 ?
Co1 O6 2.1551(12) 2_545 ?
Co2 O4 1.9779(13) . ?
Co2 O2 2.0362(13) . ?
Co2 N1 2.1025(15) . ?
Co2 O6 2.1768(12) 4_576 ?
Co2 O5 2.1807(14) . ?
Co2 O7 2.2314(13) 4_576 ?
O1 C1 1.250(2) . ?
O2 C1 1.267(2) . ?
O3 C9 1.251(2) . ?
O4 C9 1.268(2) . ?
O5 C20 1.438(3) . ?
O5 H1O5 0.8054 . ?
O6 C6 1.267(2) . ?
O6 Co1 2.1551(12) 2 ?
O6 Co2 2.1768(12) 4_575 ?
O7 C6 1.268(2) . ?
O7 Co2 2.2313(13) 4_575 ?
O8 N3 1.225(3) . ?
O9 N3 1.245(2) . ?
N1 C13 1.321(2) . ?
N1 C15 1.395(2) . ?
N2 C13 1.349(2) . ?
N2 C14 1.366(3) . ?
N2 H1N2 1.0894 . ?
N3 C17 1.455(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 C2 1.504(2) . ?
C2 C3 1.388(2) . ?
C2 C8 1.392(2) . ?
C3 C4 1.391(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C7 1.395(2) . ?
C5 C6 1.485(2) . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.504(2) . ?
C10 C11 1.376(3) . ?
C10 C12 1.388(2) . ?
C11 C12 1.388(3) 3_556 ?
C11 H11 0.9500 . ?
C12 C11 1.389(3) 3_556 ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.398(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C18 C19 1.370(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

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
O1 Co1 O1 180.0 . 3_566 ?
O1 Co1 O3 94.80(5) . . ?
O1 Co1 O3 85.20(5) 3_566 . ?
O1 Co1 O3 85.20(5) . 3_566 ?
O1 Co1 O3 94.80(5) 3_566 3_566 ?
O3 Co1 O3 180.0 . 3_566 ?
O1 Co1 O6 90.35(5) . 4_576 ?
O1 Co1 O6 89.65(5) 3_566 4_576 ?
O3 Co1 O6 88.49(5) . 4_576 ?
O3 Co1 O6 91.51(5) 3_566 4_576 ?
O1 Co1 O6 89.65(5) . 2_545 ?
O1 Co1 O6 90.35(5) 3_566 2_545 ?
O3 Co1 O6 91.51(5) . 2_545 ?
O3 Co1 O6 88.49(5) 3_566 2_545 ?
O6 Co1 O6 180.0 4_576 2_545 ?
O4 Co2 O2 101.63(6) . . ?
O4 Co2 N1 103.56(6) . . ?
O2 Co2 N1 88.03(6) . . ?
O4 Co2 O6 100.25(5) . 4_576 ?
O2 Co2 O6 89.73(5) . 4_576 ?
N1 Co2 O6 156.05(5) . 4_576 ?
O4 Co2 O5 86.21(5) . . ?
O2 Co2 O5 172.15(5) . . ?
N1 Co2 O5 90.67(6) . . ?
O6 Co2 O5 88.32(5) 4_576 . ?
O4 Co2 O7 157.94(5) . 4_576 ?
O2 Co2 O7 87.66(5) . 4_576 ?
N1 Co2 O7 96.66(5) . 4_576 ?
O6 Co2 O7 59.42(4) 4_576 4_576 ?
O5 Co2 O7 84.80(5) . 4_576 ?
C1 O1 Co1 133.48(12) . . ?
C1 O2 Co2 126.80(11) . . ?
C9 O3 Co1 136.82(11) . . ?
C9 O4 Co2 127.93(11) . . ?
C20 O5 Co2 124.01(13) . . ?
C20 O5 H1O5 110.6 . . ?
Co2 O5 H1O5 105.2 . . ?
C6 O6 Co1 140.91(11) . 2 ?
C6 O6 Co2 91.93(10) . 4_575 ?
Co1 O6 Co2 110.16(5) 2 4_575 ?
C6 O7 Co2 89.42(10) . 4_575 ?
C13 N1 C15 104.28(15) . . ?
C13 N1 Co2 120.55(12) . . ?
C15 N1 Co2 134.77(13) . . ?
C13 N2 C14 106.90(16) . . ?
C13 N2 H1N2 123.0 . . ?
C14 N2 H1N2 129.7 . . ?
O8 N3 O9 122.9(2) . . ?
O8 N3 C17 119.72(18) . . ?
O9 N3 C17 117.38(19) . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C1 O2 126.32(16) . . ?
O1 C1 C2 117.63(15) . . ?
O2 C1 C2 116.02(15) . . ?
C3 C2 C8 119.81(16) . . ?
C3 C2 C1 119.73(15) . . ?
C8 C2 C1 120.34(15) . . ?
C2 C3 C4 120.51(16) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.54(16) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C7 119.92(15) . . ?
C4 C5 C6 120.03(15) . . ?
C7 C5 C6 120.04(15) . . ?
O6 C6 O7 119.03(15) . . ?
O6 C6 C5 120.91(15) . . ?
O7 C6 C5 120.04(15) . . ?
C8 C7 C5 120.20(16) . . ?
C8 C7 H7 119.9 . . ?
C5 C7 H7 119.9 . . ?
C7 C8 C2 120.01(16) . . ?
C7 C8 H8 120.0 . . ?
C2 C8 H8 120.0 . . ?
O3 C9 O4 126.36(16) . . ?
O3 C9 C10 117.80(15) . . ?
O4 C9 C10 115.81(15) . . ?
C11 C10 C12 119.17(16) . . ?
C11 C10 C9 120.58(15) . . ?
C12 C10 C9 120.18(16) . . ?
C10 C11 C12 120.48(17) . 3_556 ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 3_556 . ?
C10 C12 C11 120.35(18) . 3_556 ?
C10 C12 H12 119.8 . . ?
C11 C12 H12 119.8 3_556 . ?
N1 C13 N2 113.98(17) . . ?
N1 C13 H13 123.0 . . ?
N2 C13 H13 123.0 . . ?
N2 C14 C19 131.37(19) . . ?
N2 C14 C15 105.83(16) . . ?
C19 C14 C15 122.8(2) . . ?
C16 C15 N1 130.76(17) . . ?
C16 C15 C14 120.21(17) . . ?
N1 C15 C14 109.01(17) . . ?
C15 C16 C17 115.69(18) . . ?
C15 C16 H16 122.2 . . ?
C17 C16 H16 122.2 . . ?
C18 C17 C16 124.3(2) . . ?
C18 C17 N3 118.61(18) . . ?
C16 C17 N3 117.05(18) . . ?
C19 C18 C17 120.30(19) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 116.68(19) . . ?
C18 C19 H19 121.7 . . ?
C14 C19 H19 121.7 . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.093



# start Validation Reply Form
_vrf_PLAT353_1_PBA_5NO2BIm       
;
PROBLEM: Long   N-H (N0.87,N1.01A)  N2       - H1N2      
RESPONSE: This level B alert is related to the hydrogen atoms.
It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. We used DIF-Fourier maps 
to determin the position of H. The current result is the best.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_PBA_5CH3OBIm
_database_code_depnum_ccdc_archive 'CCDC 1892642'
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 Co3 N6 O16'
_chemical_formula_sum            'C46 H42 Co3 N6 O16'
_chemical_formula_weight         1111.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.306(6)
_cell_length_b                   9.760(4)
_cell_length_c                   18.493(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.339(7)
_cell_angle_gamma                90
_cell_volume                     2397.5(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3526
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.35

_exptl_crystal_description       Plate-like
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_F_000             1138
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.103
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13019
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.533
_diffrn_reflns_theta_max         22.722
_diffrn_reflns_theta_full        22.722
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             3158
_reflns_number_gt                2671
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1009P)²+0.5458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3158
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.76394(4) 0.45356(6) 0.49520(3) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.7661(2) 0.5762(3) 0.57910(17) 0.0334(8) Uani 1 1 d . . . . .
N1 N 0.6267(3) 0.3716(4) 0.4779(2) 0.0315(9) Uani 1 1 d . . . . .
C1 C 0.8496(3) 0.6054(5) 0.6116(2) 0.0279(10) Uani 1 1 d . . . . .
Co1 Co 1.0000 1.0000 1.0000 0.0203(3) Uani 1 2 d S . P . .
O2 O 0.8858(2) 0.3415(3) 0.48502(16) 0.0277(7) Uani 1 1 d . . . . .
N2 N 0.4694(3) 0.3775(5) 0.4324(2) 0.0450(12) Uani 1 1 d . . . . .
H1N2 H 0.4281 0.4064 0.4056 0.054 Uiso 1 1 d R U . . .
C2 C 0.8472(3) 0.6801(5) 0.6826(2) 0.0311(11) Uani 1 1 d . . . . .
O3 O 0.8324(3) 0.2442(3) 0.5837(2) 0.0447(9) Uani 1 1 d . . . . .
N3 N 0.3441(6) 0.7014(6) 0.2494(3) 0.096(2) Uani 1 1 d . . . . .
C3 C 0.9352(4) 0.6933(5) 0.7259(3) 0.0388(12) Uani 1 1 d . . . . .
H3 H 0.9967 0.6578 0.7102 0.047 Uiso 1 1 calc R U . . .
O4 O 0.9329(2) 0.5765(3) 0.58963(17) 0.0355(8) Uani 1 1 d . . . . .
C4 C 0.9330(4) 0.7585(5) 0.7920(3) 0.0401(13) Uani 1 1 d . . . . .
H4 H 0.9936 0.7680 0.8213 0.048 Uiso 1 1 calc R U . . .
O5 O 0.9220(2) 0.8741(3) 0.92879(16) 0.0337(8) Uani 1 1 d . . . . .
C5 C 0.8452(3) 0.8099(5) 0.8163(2) 0.0305(11) Uani 1 1 d . . . . .
O6 O 0.7644(2) 0.9411(3) 0.90346(17) 0.0319(8) Uani 1 1 d . . . . .
C6 C 0.7581(4) 0.7990(6) 0.7719(3) 0.0438(14) Uani 1 1 d . . . . .
H6 H 0.6970 0.8363 0.7874 0.053 Uiso 1 1 calc R U . . .
O7 O 0.4072(4) 0.5264(6) 0.3114(3) 0.0944(17) Uani 1 1 d . . . . .
C7 C 0.7588(4) 0.7352(6) 0.7060(3) 0.0457(14) Uani 1 1 d . . . . .
H7 H 0.6985 0.7287 0.6761 0.055 Uiso 1 1 calc R U . . .
O8 O 0.3613(4) 0.0181(6) 0.5987(3) 0.0934(17) Uani 1 1 d . . . . .
C8 C 0.8437(3) 0.8806(4) 0.8880(2) 0.0284(11) Uani 1 1 d . . . . .
C9 C 0.8844(3) 0.2401(4) 0.5317(3) 0.0299(11) Uani 1 1 d . . . . .
C10 C 0.9466(3) 0.1167(4) 0.5160(2) 0.0281(11) Uani 1 1 d . . . . .
C11 C 0.9947(3) 0.1067(5) 0.4514(2) 0.0323(11) Uani 1 1 d . . . . .
H11 H 0.9904 0.1803 0.4178 0.039 Uiso 1 1 calc R U . . .
C12 C 1.0484(4) -0.0087(4) 0.4360(3) 0.0337(12) Uani 1 1 d . . . . .
H12 H 1.0821 -0.0141 0.3922 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5627(4) 0.4295(5) 0.4302(3) 0.0394(13) Uani 1 1 d . . . . .
H13 H 0.5805 0.5000 0.3979 0.047 Uiso 1 1 calc R U . . .
C14 C 0.5698(3) 0.2744(5) 0.5138(3) 0.0347(12) Uani 1 1 d . . . . .
C15 C 0.5963(4) 0.1844(6) 0.5692(3) 0.0475(14) Uani 1 1 d . . . . .
H15 H 0.6635 0.1806 0.5895 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5224(4) 0.0995(7) 0.5947(4) 0.0610(17) Uani 1 1 d . . . . .
H16 H 0.5394 0.0353 0.6321 0.073 Uiso 1 1 calc R U . . .
C17 C 0.4247(4) 0.1078(6) 0.5662(4) 0.0581(16) Uani 1 1 d . . . . .
C18 C 0.3958(4) 0.1947(6) 0.5110(4) 0.0557(17) Uani 1 1 d . . . . .
H18 H 0.3283 0.1980 0.4911 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4715(4) 0.2789(5) 0.4852(3) 0.0408(13) Uani 1 1 d . . . . .
C21 C 0.2611(5) 0.0116(9) 0.5699(6) 0.102(3) Uani 1 1 d . . . . .
H21A H 0.2265 0.0974 0.5802 0.153 Uiso 1 1 calc R U . . .
H21B H 0.2266 -0.0650 0.5921 0.153 Uiso 1 1 calc R U . . .
H21C H 0.2605 -0.0023 0.5174 0.153 Uiso 1 1 calc R U . . .
C22 C 0.3372(7) 0.6017(8) 0.2933(4) 0.081(2) Uani 1 1 d . . . . .
H22 H 0.2739 0.5851 0.3129 0.098 Uiso 1 1 calc R U . . .
C23 C 0.4454(10) 0.7307(12) 0.2227(7) 0.165(5) Uani 1 1 d . . . . .
H23A H 0.4971 0.7128 0.2614 0.247 Uiso 1 1 calc R U . . .
H23B H 0.4487 0.8270 0.2080 0.247 Uiso 1 1 calc R U . . .
H23C H 0.4569 0.6717 0.1811 0.247 Uiso 1 1 calc R U . . .
C24 C 0.2549(11) 0.7839(12) 0.2295(7) 0.179(6) Uani 1 1 d . . . . .
H24A H 0.2587 0.8172 0.1797 0.268 Uiso 1 1 calc R U . . .
H24B H 0.2519 0.8621 0.2625 0.268 Uiso 1 1 calc R U . . .
H24C H 0.1943 0.7276 0.2328 0.268 Uiso 1 1 calc R U . . .


_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
Co2 O1 1.959(3) . ?
Co2 O2 1.975(3) . ?
Co2 O6 1.984(3) 4_575 ?
Co2 N1 2.002(4) . ?
O1 C1 1.265(5) . ?
N1 C13 1.317(6) . ?
N1 C14 1.404(6) . ?
C1 O4 1.235(5) . ?
C1 C2 1.505(6) . ?
Co1 O5 2.040(3) . ?
Co1 O5 2.040(3) 3_777 ?
Co1 O4 2.067(3) 4_576 ?
Co1 O4 2.067(3) 2_756 ?
Co1 O2 2.174(3) 2_756 ?
Co1 O2 2.174(3) 4_576 ?
O2 C9 1.313(5) . ?
O2 Co1 2.174(3) 2_746 ?
N2 C13 1.344(6) . ?
N2 C19 1.370(7) . ?
N2 H1N2 0.7715 . ?
C2 C7 1.384(7) . ?
C2 C3 1.385(6) . ?
O3 C9 1.217(6) . ?
N3 C22 1.273(8) . ?
N3 C24 1.464(12) . ?
N3 C23 1.489(13) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
O4 Co1 2.067(3) 2_746 ?
C4 C5 1.371(7) . ?
C4 H4 0.9500 . ?
O5 C8 1.252(5) . ?
C5 C6 1.384(6) . ?
C5 C8 1.496(6) . ?
O6 C8 1.257(5) . ?
O6 Co2 1.984(3) 4_576 ?
C6 C7 1.369(7) . ?
C6 H6 0.9500 . ?
O7 C22 1.218(9) . ?
C7 H7 0.9500 . ?
O8 C17 1.377(7) . ?
O8 C21 1.408(9) . ?
C9 C10 1.499(6) . ?
C10 C12 1.378(6) 3_756 ?
C10 C11 1.390(6) . ?
C11 C12 1.373(7) . ?
C11 H11 0.9500 . ?
C12 C10 1.378(6) 3_756 ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.381(7) . ?
C14 C19 1.383(7) . ?
C15 C16 1.389(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(9) . ?
C18 C19 1.405(8) . ?
C18 H18 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
O1 Co2 O2 116.11(12) . . ?
O1 Co2 O6 111.11(14) . 4_575 ?
O2 Co2 O6 99.31(13) . 4_575 ?
O1 Co2 N1 109.97(14) . . ?
O2 Co2 N1 120.69(14) . . ?
O6 Co2 N1 96.82(14) 4_575 . ?
C1 O1 Co2 119.0(3) . . ?
C13 N1 C14 105.1(4) . . ?
C13 N1 Co2 118.9(3) . . ?
C14 N1 Co2 134.9(3) . . ?
O4 C1 O1 125.0(4) . . ?
O4 C1 C2 117.6(4) . . ?
O1 C1 C2 117.4(4) . . ?
O5 Co1 O5 180.00(13) . 3_777 ?
O5 Co1 O4 94.19(13) . 4_576 ?
O5 Co1 O4 85.81(13) 3_777 4_576 ?
O5 Co1 O4 85.81(13) . 2_756 ?
O5 Co1 O4 94.19(13) 3_777 2_756 ?
O4 Co1 O4 180.0 4_576 2_756 ?
O5 Co1 O2 88.80(12) . 2_756 ?
O5 Co1 O2 91.20(12) 3_777 2_756 ?
O4 Co1 O2 88.40(12) 4_576 2_756 ?
O4 Co1 O2 91.60(12) 2_756 2_756 ?
O5 Co1 O2 91.20(12) . 4_576 ?
O5 Co1 O2 88.80(12) 3_777 4_576 ?
O4 Co1 O2 91.60(12) 4_576 4_576 ?
O4 Co1 O2 88.40(12) 2_756 4_576 ?
O2 Co1 O2 180.0 2_756 4_576 ?
C9 O2 Co2 108.1(3) . . ?
C9 O2 Co1 119.3(3) . 2_746 ?
Co2 O2 Co1 99.52(12) . 2_746 ?
C13 N2 C19 107.9(4) . . ?
C13 N2 H1N2 117.9 . . ?
C19 N2 H1N2 134.3 . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 121.5(4) . . ?
C3 C2 C1 119.3(4) . . ?
C22 N3 C24 119.5(9) . . ?
C22 N3 C23 117.3(9) . . ?
C24 N3 C23 123.1(9) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C1 O4 Co1 141.6(3) . 2_746 ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C8 O5 Co1 137.1(3) . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 C8 120.9(4) . . ?
C6 C5 C8 120.5(4) . . ?
C8 O6 Co2 118.9(3) . 4_576 ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C17 O8 C21 117.0(6) . . ?
O5 C8 O6 124.5(4) . . ?
O5 C8 C5 117.2(4) . . ?
O6 C8 C5 118.2(4) . . ?
O3 C9 O2 121.7(4) . . ?
O3 C9 C10 121.6(4) . . ?
O2 C9 C10 116.7(4) . . ?
C12 C10 C11 119.5(4) 3_756 . ?
C12 C10 C9 119.8(4) 3_756 . ?
C11 C10 C9 120.6(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C10 120.0(5) . 3_756 ?
C11 C12 H12 120.0 . . ?
C10 C12 H12 120.0 3_756 . ?
N1 C13 N2 112.3(5) . . ?
N1 C13 H13 123.8 . . ?
N2 C13 H13 123.8 . . ?
C15 C14 C19 120.0(5) . . ?
C15 C14 N1 131.2(4) . . ?
C19 C14 N1 108.8(4) . . ?
C14 C15 C16 118.4(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 O8 124.6(6) . . ?
C18 C17 C16 122.8(5) . . ?
O8 C17 C16 112.6(6) . . ?
C17 C18 C19 116.2(5) . . ?
C17 C18 H18 121.9 . . ?
C19 C18 H18 121.9 . . ?
N2 C19 C14 105.9(4) . . ?
N2 C19 C18 131.9(5) . . ?
C14 C19 C18 122.2(5) . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 N3 123.6(9) . . ?
O7 C22 H22 118.2 . . ?
N3 C22 H22 118.2 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.628
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.115


# start Validation Reply Form
_vrf_THETM01_3_PBA_5CH3OBIm      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The possible reason is mainly due to the poor quality
of the crystal, which decreases the diffraction power.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_2_PBA_5ClBIm
_database_code_depnum_ccdc_archive 'CCDC 1892641'
_audit_update_record             
;
2019-02-18 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.02.04 svn.r3569 for OlexSys, GUI svn.r5585)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C76 H44 Cl4 Co6 N8 O24), 2(C H4 O)'
_chemical_formula_sum            'C40 H30 Cl2 Co3 N4 O14'
_chemical_formula_weight         1038.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.3565(11)
_cell_length_b                   9.4440(4)
_cell_length_c                   18.7778(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.3630(10)
_cell_angle_gamma                90
_cell_volume                     4336.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26761
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.928
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6922
_reflns_number_total             8072
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+5.6126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-C20 \\sim O7A-C20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20A) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(O7A)=Sof(H7AA)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C14(H14),
 C15(H15), C18(H18), C19(H19)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
5.c Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O7A(H7AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.61903(2) 0.27835(2) 0.95012(2) 0.01227(5) Uani 1 1 d . . . . .
Co1 Co 0.750000 -0.250000 0.500000 0.01036(6) Uani 1 2 d S T P . .
Cl1 Cl 0.45705(3) 0.06938(8) 1.11496(4) 0.05388(17) Uani 1 1 d . . . . .
O1 O 0.68319(4) 0.40308(11) 0.99323(6) 0.01447(18) Uani 1 1 d . . . . .
O2 O 0.62320(5) 0.19690(13) 0.85661(6) 0.0203(2) Uani 1 1 d . . . . .
O3 O 0.71425(5) 0.17550(13) 0.89555(6) 0.0214(2) Uani 1 1 d . . . . .
O4 O 0.64261(5) 0.51611(13) 0.89042(7) 0.0246(2) Uani 1 1 d . . . . .
O5 O 0.62504(4) -0.14441(13) 0.53232(6) 0.0202(2) Uani 1 1 d . . . . .
O6 O 0.71482(4) -0.10553(12) 0.55278(6) 0.0183(2) Uani 1 1 d . . . . .
N1 N 0.54160(5) 0.34719(15) 0.93186(7) 0.0199(2) Uani 1 1 d . . . . .
N2 N 0.46193(6) 0.43703(18) 0.86821(9) 0.0303(3) Uani 1 1 d . . . . .
H2 H 0.438062 0.484676 0.834055 0.036 Uiso 1 1 calc R . . . .
C1 C 0.51595(7) 0.4274(2) 0.87529(10) 0.0269(3) Uani 1 1 d . . . . .
H1 H 0.533878 0.473260 0.843185 0.032 Uiso 1 1 calc R . . . .
C2 C 0.45082(6) 0.35835(19) 0.92440(10) 0.0245(3) Uani 1 1 d . . . . .
C3 C 0.50094(6) 0.30173(18) 0.96421(9) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.40235(7) 0.3295(2) 0.94365(12) 0.0335(4) Uani 1 1 d . . . . .
H4 H 0.368432 0.368991 0.916898 0.040 Uiso 1 1 calc R . . . .
C5 C 0.40589(8) 0.2412(2) 1.00311(13) 0.0353(4) Uani 1 1 d . . . . .
H5 H 0.373808 0.218899 1.017872 0.042 Uiso 1 1 calc R . . . .
C6 C 0.45599(8) 0.1841(2) 1.04190(12) 0.0321(4) Uani 1 1 d . . . . .
C7 C 0.50455(7) 0.2127(2) 1.02419(10) 0.0264(3) Uani 1 1 d . . . . .
H7 H 0.538409 0.173701 1.051493 0.032 Uiso 1 1 calc R . . . .
C8 C 0.67858(6) 0.51187(15) 0.94949(8) 0.0151(2) Uani 1 1 d . . . . .
C9 C 0.71625(5) 0.63380(15) 0.97542(8) 0.0141(2) Uani 1 1 d . . . . .
C10 C 0.72016(6) 0.74189(16) 0.92637(8) 0.0171(3) Uani 1 1 d . . . . .
H10 H 0.699796 0.736077 0.876099 0.021 Uiso 1 1 calc R . . . .
C11 C 0.75367(6) 0.85770(16) 0.95081(8) 0.0165(3) Uani 1 1 d . . . . .
H11 H 0.756152 0.931250 0.917335 0.020 Uiso 1 1 calc R . . . .
C12 C 0.66955(6) 0.16446(15) 0.84774(7) 0.0158(2) Uani 1 1 d . . . . .
C13 C 0.67015(6) 0.10638(16) 0.77372(7) 0.0160(2) Uani 1 1 d . . . . .
C14 C 0.71935(6) 0.06634(18) 0.75962(8) 0.0205(3) Uani 1 1 d . . . . .
H14 H 0.752874 0.080726 0.796133 0.025 Uiso 1 1 calc R . . . .
C15 C 0.71946(6) 0.00554(18) 0.69239(8) 0.0199(3) Uani 1 1 d . . . . .
H15 H 0.753062 -0.021311 0.682905 0.024 Uiso 1 1 calc R . . . .
C16 C 0.67038(6) -0.01619(16) 0.63880(8) 0.0153(2) Uani 1 1 d . . . . .
C17 C 0.67047(6) -0.09351(15) 0.56923(7) 0.0144(2) Uani 1 1 d . . . . .
C18 C 0.62123(6) 0.08891(17) 0.71919(8) 0.0191(3) Uani 1 1 d . . . . .
H18 H 0.587763 0.118895 0.728032 0.023 Uiso 1 1 calc R . . . .
C19 C 0.62126(6) 0.02790(17) 0.65208(8) 0.0185(3) Uani 1 1 d . . . . .
H19 H 0.587824 0.016039 0.615053 0.022 Uiso 1 1 calc R . . . .
O7 O 0.6183(4) 0.5579(9) 0.7411(4) 0.0405(16) Uani 0.414(17) 1 d D U . A 1
H7A H 0.634012 0.542755 0.785768 0.061 Uiso 0.414(17) 1 calc GR . . A 1
C20 C 0.6260(6) 0.6989(11) 0.7241(6) 0.061(3) Uani 0.414(17) 1 d D U . A 1
H20A H 0.607496 0.760796 0.751832 0.091 Uiso 0.414(17) 1 calc GR . . A 1
H20B H 0.610622 0.714479 0.671072 0.091 Uiso 0.414(17) 1 calc GR . . A 1
H20C H 0.665168 0.720634 0.737590 0.091 Uiso 0.414(17) 1 calc GR . . A 1
O7A O 0.5977(4) 0.5846(6) 0.7479(3) 0.0527(16) Uani 0.586(17) 1 d D U . A 2
H7AA H 0.610890 0.563899 0.792611 0.079 Uiso 0.586(17) 1 calc GR . . A 2
C20A C 0.6027(4) 0.7301(6) 0.7382(3) 0.0536(18) Uani 0.586(17) 1 d D U . A 2
H20D H 0.596519 0.780737 0.780832 0.080 Uiso 0.586(17) 1 calc GR . . A 2
H20E H 0.575517 0.760497 0.693245 0.080 Uiso 0.586(17) 1 calc GR . . A 2
H20F H 0.639474 0.751255 0.733630 0.080 Uiso 0.586(17) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 O1 1.9979(10) . ?
Co2 O2 1.9453(11) . ?
Co2 O5 1.9700(11) 6_556 ?
Co2 N1 2.0096(13) . ?
Co1 O1 2.2050(10) 6 ?
Co1 O1 2.2049(10) 4_646 ?
Co1 O3 2.0546(10) 4_646 ?
Co1 O3 2.0546(10) 6 ?
Co1 O6 2.0268(10) . ?
Co1 O6 2.0268(10) 7_646 ?
Cl1 C6 1.743(2) . ?
O1 C8 1.3011(17) . ?
O2 C12 1.2675(18) . ?
O3 C12 1.2499(18) . ?
O4 C8 1.2360(18) . ?
O5 C17 1.2709(17) . ?
O6 C17 1.2479(16) . ?
N1 C1 1.327(2) . ?
N1 C3 1.396(2) . ?
N2 H2 0.8800 . ?
N2 C1 1.344(2) . ?
N2 C2 1.379(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(2) . ?
C2 C4 1.397(2) . ?
C3 C7 1.389(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C6 C7 1.385(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.493(2) . ?
C9 C10 1.396(2) . ?
C9 C11 1.395(2) 7_667 ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.4981(19) . ?
C13 C14 1.394(2) . ?
C13 C18 1.3934(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(2) . ?
C16 C17 1.4971(19) . ?
C16 C19 1.3970(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.3857(19) . ?
C19 H19 0.9500 . ?
O7 H7A 0.8400 . ?
O7 C20 1.395(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O7A H7AA 0.8400 . ?
O7A C20A 1.397(6) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?

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
O1 Co2 N1 122.15(5) . . ?
O2 Co2 O1 111.45(5) . . ?
O2 Co2 O5 116.23(5) . 6_556 ?
O2 Co2 N1 104.96(5) . . ?
O5 Co2 O1 100.11(5) 6_556 . ?
O5 Co2 N1 102.16(5) 6_556 . ?
O1 Co1 O1 180.00(3) 4_646 6 ?
O3 Co1 O1 88.19(4) 4_646 6 ?
O3 Co1 O1 91.81(4) 6 6 ?
O3 Co1 O1 91.81(4) 4_646 4_646 ?
O3 Co1 O1 88.19(4) 6 4_646 ?
O3 Co1 O3 180.00(3) 6 4_646 ?
O6 Co1 O1 87.79(4) 7_646 6 ?
O6 Co1 O1 92.21(4) . 6 ?
O6 Co1 O1 87.79(4) . 4_646 ?
O6 Co1 O1 92.21(4) 7_646 4_646 ?
O6 Co1 O3 84.48(5) . 4_646 ?
O6 Co1 O3 95.52(5) 7_646 4_646 ?
O6 Co1 O3 84.48(5) 7_646 6 ?
O6 Co1 O3 95.52(5) . 6 ?
O6 Co1 O6 180.00(8) 7_646 . ?
Co2 O1 Co1 99.64(4) . 4_656 ?
C8 O1 Co2 106.40(9) . . ?
C8 O1 Co1 119.55(9) . 4_656 ?
C12 O2 Co2 119.22(9) . . ?
C12 O3 Co1 143.23(10) . 4_656 ?
C17 O5 Co2 122.74(9) . 6 ?
C17 O6 Co1 136.43(10) . . ?
C1 N1 Co2 124.82(11) . . ?
C1 N1 C3 105.20(13) . . ?
C3 N1 Co2 128.85(11) . . ?
C1 N2 H2 126.3 . . ?
C1 N2 C2 107.30(14) . . ?
C2 N2 H2 126.3 . . ?
N1 C1 N2 112.85(16) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
N2 C2 C3 105.91(14) . . ?
N2 C2 C4 132.47(17) . . ?
C4 C2 C3 121.61(18) . . ?
N1 C3 C2 108.73(15) . . ?
C7 C3 N1 129.89(14) . . ?
C7 C3 C2 121.36(15) . . ?
C2 C4 H4 121.5 . . ?
C5 C4 C2 117.08(17) . . ?
C5 C4 H4 121.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.80(17) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 Cl1 118.26(14) . . ?
C7 C6 Cl1 118.76(16) . . ?
C7 C6 C5 122.97(19) . . ?
C3 C7 H7 121.9 . . ?
C6 C7 C3 116.17(17) . . ?
C6 C7 H7 121.9 . . ?
O1 C8 C9 117.41(12) . . ?
O4 C8 O1 120.91(13) . . ?
O4 C8 C9 121.59(13) . . ?
C10 C9 C8 120.00(13) . . ?
C11 C9 C8 120.16(13) 7_667 . ?
C11 C9 C10 119.81(13) 7_667 . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.20(13) . . ?
C11 C10 H10 119.9 . . ?
C9 C11 H11 120.0 7_667 . ?
C10 C11 C9 119.99(13) . 7_667 ?
C10 C11 H11 120.0 . . ?
O2 C12 C13 116.62(12) . . ?
O3 C12 O2 125.54(13) . . ?
O3 C12 C13 117.83(13) . . ?
C14 C13 C12 120.33(13) . . ?
C18 C13 C12 119.96(13) . . ?
C18 C13 C14 119.69(13) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.17(13) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.11(13) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.66(12) . . ?
C15 C16 C19 119.68(13) . . ?
C19 C16 C17 120.58(12) . . ?
O5 C17 C16 116.72(12) . . ?
O6 C17 O5 125.22(13) . . ?
O6 C17 C16 118.04(12) . . ?
C13 C18 H18 119.9 . . ?
C19 C18 C13 120.17(13) . . ?
C19 C18 H18 119.9 . . ?
C16 C19 H19 119.9 . . ?
C18 C19 C16 120.11(13) . . ?
C18 C19 H19 119.9 . . ?
C20 O7 H7A 109.5 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20A O7A H7AA 109.5 . . ?
O7A C20A H20D 109.5 . . ?
O7A C20A H20E 109.5 . . ?
O7A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

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
Co2 O1 C8 O4 -6.61(16) . . . . ?
Co2 O1 C8 C9 170.05(10) . . . . ?
Co2 O2 C12 O3 2.6(2) . . . . ?
Co2 O2 C12 C13 -178.17(10) . . . . ?
Co2 O5 C17 O6 10.1(2) 6 . . . ?
Co2 O5 C17 C16 -168.41(10) 6 . . . ?
Co2 N1 C1 N2 168.44(12) . . . . ?
Co2 N1 C3 C2 -168.09(12) . . . . ?
Co2 N1 C3 C7 10.2(3) . . . . ?
Co1 O1 C8 O4 104.95(14) 4_656 . . . ?
Co1 O1 C8 C9 -78.38(14) 4_656 . . . ?
Co1 O3 C12 O2 -6.5(3) 4_656 . . . ?
Co1 O3 C12 C13 174.28(13) 4_656 . . . ?
Co1 O6 C17 O5 -30.3(2) . . . . ?
Co1 O6 C17 C16 148.20(12) . . . . ?
Cl1 C6 C7 C3 178.27(14) . . . . ?
O1 C8 C9 C10 168.57(13) . . . . ?
O1 C8 C9 C11 -13.43(19) . . . 7_667 ?
O2 C12 C13 C14 -179.19(15) . . . . ?
O2 C12 C13 C18 -0.8(2) . . . . ?
O3 C12 C13 C14 0.1(2) . . . . ?
O3 C12 C13 C18 178.48(15) . . . . ?
O4 C8 C9 C10 -14.8(2) . . . . ?
O4 C8 C9 C11 163.21(14) . . . 7_667 ?
N1 C3 C7 C6 -178.19(18) . . . . ?
N2 C2 C3 N1 0.22(19) . . . . ?
N2 C2 C3 C7 -178.24(16) . . . . ?
N2 C2 C4 C5 178.0(2) . . . . ?
C1 N1 C3 C2 0.03(19) . . . . ?
C1 N1 C3 C7 178.32(19) . . . . ?
C1 N2 C2 C3 -0.4(2) . . . . ?
C1 N2 C2 C4 -179.3(2) . . . . ?
C2 N2 C1 N1 0.4(2) . . . . ?
C2 C3 C7 C6 -0.1(3) . . . . ?
C2 C4 C5 C6 0.1(3) . . . . ?
C3 N1 C1 N2 -0.3(2) . . . . ?
C3 C2 C4 C5 -0.8(3) . . . . ?
C4 C2 C3 N1 179.27(16) . . . . ?
C4 C2 C3 C7 0.8(3) . . . . ?
C4 C5 C6 Cl1 -178.26(17) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C3 -0.6(3) . . . . ?
C8 C9 C10 C11 177.80(13) . . . . ?
C9 C10 C11 C9 0.2(2) . . . 7_667 ?
C11 C9 C10 C11 -0.2(2) 7_667 . . . ?
C12 C13 C14 C15 176.53(15) . . . . ?
C12 C13 C18 C19 -176.39(15) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C18 C19 C16 -0.1(3) . . . . ?
C14 C13 C18 C19 2.0(2) . . . . ?
C14 C15 C16 C17 -174.55(15) . . . . ?
C14 C15 C16 C19 2.2(2) . . . . ?
C15 C16 C17 O5 161.13(15) . . . . ?
C15 C16 C17 O6 -17.5(2) . . . . ?
C15 C16 C19 C18 -2.0(2) . . . . ?
C17 C16 C19 C18 174.67(15) . . . . ?
C18 C13 C14 C15 -1.9(2) . . . . ?
C19 C16 C17 O5 -15.6(2) . . . . ?
C19 C16 C17 O6 165.84(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
