# 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. 
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data_cob1-dmf
_database_code_depnum_ccdc_archive 'CCDC 1878697'
loop_
_audit_author_name
_audit_author_address
'Phumile Sikiti'
;Stellenbosch university 
South Africa
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C352 H288 Co16 N32 O80)'
_chemical_formula_sum            'C44 H36 Co2 N4 O10'
_chemical_formula_weight         898.63
_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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   29.7813(12)
_cell_length_b                   15.7987(7)
_cell_length_c                   23.7492(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.808(2)
_cell_angle_gamma                90
_cell_volume                     10937.7(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.149
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1050 before and 0.0792 after correction. The Ratio of minimum to maximum transmission is 0.8532. The λ/2 correction factor is Not present'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.97
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11751
_reflns_number_total             21562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         21562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1108P)²+51.8478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C44(H44A,H44B), C22(H22A,H22B), C72(H72A,H72B), C73(H73A,
 H73B), C46(H46A,H46B), C45(H45A,H45B), C42(H42A,H42B), C43(H43A,H43B),
 C47(H47A,H47B), C21(H21A,H21B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C50(H50), C71(H71), C3(H3), C64(H64), C37(H37), C55(H55), C7(H7),
 C81(H81), C84(H84), C49(H49), C12(H12), C35(H35), C77(H77), C59(H59), C32(H32),
  C6(H6), C83(H83), C38(H38), C28(H28), C31(H31), C29(H29), C70(H70), C61(H61),
 C56(H56), C25(H25), C4(H4), C62(H62), C13(H13), C15(H15), C26(H26), C80(H80),
 C51(H51), C58(H58), C52(H52), C67(H67), C78(H78), C87(H87), C86(H86), C41(H41),
  C65(H65), C18(H18), C19(H19), C68(H68), C40(H40), C16(H16), C10(H10), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Co4 Co 0.22033(3) 0.68502(5) -0.00051(4) 0.0244(2) Uani 1 1 d . . . . .
Co2 Co 0.71658(3) -0.07307(5) -0.01339(4) 0.0243(2) Uani 1 1 d . . . . .
Co1 Co 0.78224(3) -0.18808(5) 0.01662(3) 0.0239(2) Uani 1 1 d . . . . .
Co3 Co 0.28415(3) 0.56842(5) 0.00404(4) 0.0259(2) Uani 1 1 d . . . . .
O2 O 0.75908(15) 0.0004(3) 0.04451(19) 0.0330(11) Uani 1 1 d . . . . .
O14 O 0.31528(14) 1.1010(3) 0.46176(19) 0.0303(10) Uani 1 1 d . . . . .
O9 O 0.76079(14) 0.2405(3) -0.45635(17) 0.0286(10) Uani 1 1 d . . . . .
O19 O 0.24756(15) 1.0314(3) -0.42303(18) 0.0320(11) Uani 1 1 d . . . . .
O16 O 0.26622(14) 0.7562(3) -0.03364(18) 0.0280(10) Uani 1 1 d . . . . .
O10 O 0.81634(14) 0.3373(3) -0.43141(17) 0.0282(10) Uani 1 1 d . . . . .
O20 O 0.30151(15) 1.1310(3) -0.42099(19) 0.0311(10) Uani 1 1 d . . . . .
O11 O 0.30606(15) 0.6225(3) 0.08298(18) 0.0300(10) Uani 1 1 d . . . . .
O1 O 0.81351(15) -0.0979(3) 0.07260(19) 0.0343(11) Uani 1 1 d . . . . .
O7 O 0.80833(15) -0.1348(3) -0.04724(18) 0.0315(10) Uani 1 1 d . . . . .
O5 O 0.80978(14) 0.3742(3) 0.44905(17) 0.0282(10) Uani 1 1 d . . . . .
O6 O 0.75232(14) -0.0401(3) -0.07414(18) 0.0300(10) Uani 1 1 d . . . . .
O12 O 0.25235(16) 0.7237(3) 0.07945(18) 0.0351(11) Uani 1 1 d . . . . .
O15 O 0.26291(15) 0.9987(3) 0.46429(19) 0.0314(10) Uani 1 1 d . . . . .
O4 O 0.75502(15) 0.2751(3) 0.42398(18) 0.0345(11) Uani 1 1 d . . . . .
O17 O 0.31997(15) 0.6551(3) -0.03297(19) 0.0331(11) Uani 1 1 d . . . . .
N3 N 0.66411(17) 0.0132(3) -0.0367(2) 0.0263(12) Uani 1 1 d . . . . .
N6 N 0.33560(17) 0.4787(3) 0.0178(2) 0.0245(11) Uani 1 1 d . . . . .
N1 N 0.83551(16) -0.2742(3) 0.0383(2) 0.0233(11) Uani 1 1 d . . . . .
N7 N 0.16962(17) 0.7752(3) -0.0123(2) 0.0265(12) Uani 1 1 d . . . . .
O18 O 0.38451(16) 0.9395(3) -0.1897(2) 0.0442(13) Uani 1 1 d . . . . .
O8 O 0.88446(16) 0.0554(3) -0.2430(2) 0.0410(12) Uani 1 1 d . . . . .
O13 O 0.38766(16) 0.8144(4) 0.3146(2) 0.0471(14) Uani 1 1 d . . . . .
O3 O 0.88657(16) 0.1922(3) 0.2513(2) 0.0439(13) Uani 1 1 d . . . . .
N8 N 0.03057(17) 0.9636(4) -0.0328(2) 0.0309(13) Uani 1 1 d . . . . .
N5 N 0.47012(18) 0.2804(4) 0.0274(2) 0.0321(13) Uani 1 1 d . . . . .
C34 C 0.8062(2) 0.1262(4) -0.3744(3) 0.0290(15) Uani 1 1 d . . . . .
H34 H 0.782077 0.105634 -0.402289 0.035 Uiso 1 1 calc R . . . .
N2 N 0.97705(19) -0.4537(4) 0.0386(3) 0.0420(15) Uani 1 1 d . . . . .
C85 C 0.3090(2) 1.0359(4) -0.3432(3) 0.0278(14) Uani 1 1 d . . . . .
C54 C 0.3139(2) 0.7187(4) 0.1599(3) 0.0274(14) Uani 1 1 d . . . . .
C63 C 0.3234(2) 0.9693(4) 0.4175(3) 0.0259(14) Uani 1 1 d . . . . .
N4 N 0.52384(19) 0.1979(4) -0.0435(3) 0.0378(14) Uani 1 1 d . . . . .
C33 C 0.8213(2) 0.2088(4) -0.3782(3) 0.0269(14) Uani 1 1 d . . . . .
C50 C 0.3284(2) 0.4005(4) -0.0072(3) 0.0292(14) Uani 1 1 d . . . . .
H50 H 0.301339 0.390596 -0.033799 0.035 Uiso 1 1 calc R . . . .
C36 C 0.7978(2) 0.2673(4) -0.4262(3) 0.0283(14) Uani 1 1 d . . . . .
C71 C 0.1763(2) 0.8518(4) 0.0100(3) 0.0302(15) Uani 1 1 d . . . . .
H71 H 0.203341 0.862398 0.036482 0.036 Uiso 1 1 calc R . . . .
C88 C 0.2841(2) 1.0694(4) -0.3996(3) 0.0282(14) Uani 1 1 d . . . . .
C2 C 0.8204(2) 0.0338(4) 0.1205(3) 0.0256(14) Uani 1 1 d . . . . .
C3 C 0.8047(2) 0.1152(4) 0.1247(3) 0.0328(15) Uani 1 1 d . . . . .
H3 H 0.779211 0.134074 0.098264 0.039 Uiso 1 1 calc R . . . .
C66 C 0.2992(2) 1.0272(4) 0.4506(3) 0.0269(14) Uani 1 1 d . . . . .
C76 C 0.3262(2) 0.7841(4) -0.0820(3) 0.0262(14) Uani 1 1 d . . . . .
C64 C 0.3147(2) 0.8833(4) 0.4142(3) 0.0310(15) Uani 1 1 d . . . . .
H64 H 0.294352 0.859947 0.434904 0.037 Uiso 1 1 calc R . . . .
C37 C 0.6718(2) 0.0892(4) -0.0585(3) 0.0372(17) Uani 1 1 d . . . . .
H37 H 0.700833 0.100636 -0.065463 0.045 Uiso 1 1 calc R . . . .
C55 C 0.3546(2) 0.6815(5) 0.1893(3) 0.0364(16) Uani 1 1 d . . . . .
H55 H 0.365895 0.633925 0.173733 0.044 Uiso 1 1 calc R . . . .
C7 C 0.8598(2) 0.0055(5) 0.1591(3) 0.0324(15) Uani 1 1 d . . . . .
H7 H 0.871213 -0.048657 0.155770 0.039 Uiso 1 1 calc R . . . .
C53 C 0.2891(2) 0.6857(4) 0.1039(3) 0.0291(15) Uani 1 1 d . . . . .
C81 C 0.3156(2) 0.8706(4) -0.0874(3) 0.0279(14) Uani 1 1 d . . . . .
H81 H 0.295022 0.893440 -0.066972 0.033 Uiso 1 1 calc R . . . .
C23 C 0.7900(2) -0.0744(4) -0.0783(2) 0.0273(14) Uani 1 1 d . . . . .
C1 C 0.7960(2) -0.0260(4) 0.0759(3) 0.0271(14) Uani 1 1 d . . . . .
C84 C 0.3520(2) 1.0701(4) -0.3170(3) 0.0329(15) Uani 1 1 d . . . . .
H84 H 0.363863 1.115504 -0.334102 0.040 Uiso 1 1 calc R . . . .
C24 C 0.8141(2) -0.0392(4) -0.1234(3) 0.0280(14) Uani 1 1 d . . . . .
C69 C 0.1036(2) 0.9010(4) -0.0443(3) 0.0287(15) Uani 1 1 d . . . . .
C49 C 0.3596(2) 0.3366(5) 0.0056(3) 0.0322(15) Uani 1 1 d . . . . .
H49 H 0.353873 0.284102 -0.012129 0.039 Uiso 1 1 calc R . . . .
C12 C 0.8559(2) 0.3204(4) 0.3646(3) 0.0292(15) Uani 1 1 d . . . . .
H12 H 0.867292 0.367859 0.385886 0.035 Uiso 1 1 calc R . . . .
C35 C 0.8266(2) 0.0746(5) -0.3300(3) 0.0350(16) Uani 1 1 d . . . . .
H35 H 0.816279 0.019399 -0.327735 0.042 Uiso 1 1 calc R . . . .
C77 C 0.3567(2) 0.7514(4) -0.1133(3) 0.0286(14) Uani 1 1 d . . . . .
H77 H 0.364451 0.694356 -0.109864 0.034 Uiso 1 1 calc R . . . .
C59 C 0.2987(2) 0.7912(4) 0.1845(3) 0.0343(16) Uani 1 1 d . . . . .
H59 H 0.272088 0.818175 0.165520 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8638(2) 0.1403(5) 0.2076(3) 0.0322(15) Uani 1 1 d . . . . .
C30 C 0.8629(2) 0.1050(5) -0.2883(3) 0.0341(16) Uani 1 1 d . . . . .
C32 C 0.8586(2) 0.2373(5) -0.3373(3) 0.0341(16) Uani 1 1 d . . . . .
H32 H 0.869812 0.291692 -0.340453 0.041 Uiso 1 1 calc R . . . .
C6 C 0.8820(2) 0.0610(5) 0.2032(3) 0.0367(17) Uani 1 1 d . . . . .
H6 H 0.908420 0.043998 0.228828 0.044 Uiso 1 1 calc R . . . .
C14 C 0.7923(2) 0.3131(4) 0.4195(3) 0.0282(14) Uani 1 1 d . . . . .
C27 C 0.8590(2) 0.0261(4) -0.2045(3) 0.0312(15) Uani 1 1 d . . . . .
C83 C 0.3765(2) 1.0371(4) -0.2661(3) 0.0333(16) Uani 1 1 d . . . . .
H83 H 0.404855 1.059672 -0.249262 0.040 Uiso 1 1 calc R . . . .
C38 C 0.6388(2) 0.1504(5) -0.0708(3) 0.0425(18) Uani 1 1 d . . . . .
H38 H 0.645719 0.202945 -0.084531 0.051 Uiso 1 1 calc R . . . .
C28 C 0.8156(2) 0.0549(5) -0.2013(3) 0.0340(16) Uani 1 1 d . . . . .
H28 H 0.801340 0.095772 -0.226975 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8162(2) 0.2806(4) 0.3741(3) 0.0287(14) Uani 1 1 d . . . . .
C75 C 0.3032(2) 0.7287(4) -0.0465(3) 0.0261(14) Uani 1 1 d . . . . .
C31 C 0.8790(2) 0.1865(5) -0.2925(3) 0.0377(17) Uani 1 1 d . . . . .
H31 H 0.903535 0.206658 -0.265126 0.045 Uiso 1 1 calc R . . . .
C29 C 0.7937(2) 0.0232(4) -0.1602(3) 0.0284(14) Uani 1 1 d . . . . .
H29 H 0.765055 0.043949 -0.157398 0.034 Uiso 1 1 calc R . . . .
C70 C 0.1451(2) 0.9173(4) -0.0040(3) 0.0305(15) Uani 1 1 d . . . . .
H70 H 0.151134 0.970565 0.012449 0.037 Uiso 1 1 calc R . . . .
C61 C 0.3759(2) 0.9523(4) 0.3520(3) 0.0318(15) Uani 1 1 d . . . . .
H61 H 0.396550 0.974913 0.331560 0.038 Uiso 1 1 calc R . . . .
C56 C 0.3782(2) 0.7136(5) 0.2405(3) 0.0350(16) Uani 1 1 d . . . . .
H56 H 0.405127 0.688004 0.259580 0.042 Uiso 1 1 calc R . . . .
C25 C 0.8576(2) -0.0710(4) -0.1273(3) 0.0309(15) Uani 1 1 d . . . . .
H25 H 0.871178 -0.113895 -0.102843 0.037 Uiso 1 1 calc R . . . .
C4 C 0.8264(2) 0.1691(5) 0.1675(3) 0.0348(16) Uani 1 1 d . . . . .
H4 H 0.816002 0.224348 0.169467 0.042 Uiso 1 1 calc R . . . .
C39 C 0.5950(2) 0.1336(4) -0.0626(3) 0.0332(16) Uani 1 1 d . . . . .
C62 C 0.3549(2) 1.0040(4) 0.3871(3) 0.0310(15) Uani 1 1 d . . . . .
H62 H 0.361811 1.061401 0.390371 0.037 Uiso 1 1 calc R . . . .
C13 C 0.8782(2) 0.2888(4) 0.3231(3) 0.0328(15) Uani 1 1 d . . . . .
H13 H 0.905121 0.314352 0.317683 0.039 Uiso 1 1 calc R . . . .
C15 C 0.8301(2) -0.3490(5) 0.0604(3) 0.0412(18) Uani 1 1 d . . . . .
H15 H 0.801537 -0.362984 0.067883 0.049 Uiso 1 1 calc R . . . .
C26 C 0.8796(2) -0.0380(5) -0.1675(3) 0.0344(16) Uani 1 1 d . . . . .
H26 H 0.908447 -0.058263 -0.170189 0.041 Uiso 1 1 calc R . . . .
C74 C 0.0459(2) 0.9821(5) 0.0286(3) 0.0376(17) Uani 1 1 d . . . . .
H74A H 0.058610 1.038752 0.033584 0.045 Uiso 1 1 calc R . . . .
H74B H 0.069536 0.942307 0.045723 0.045 Uiso 1 1 calc R . . . .
C48 C 0.4003(2) 0.3513(4) 0.0458(3) 0.0297(15) Uani 1 1 d . . . . .
C79 C 0.3643(2) 0.8880(4) -0.1545(3) 0.0308(15) Uani 1 1 d . . . . .
C82 C 0.3581(2) 0.9687(5) -0.2399(3) 0.0346(16) Uani 1 1 d . . . . .
C80 C 0.3351(2) 0.9226(4) -0.1225(3) 0.0340(16) Uani 1 1 d . . . . .
H80 H 0.328717 0.980233 -0.124522 0.041 Uiso 1 1 calc R . . . .
C51 C 0.3748(2) 0.4909(5) 0.0552(3) 0.0354(16) Uani 1 1 d . . . . .
H51 H 0.380186 0.543605 0.072708 0.042 Uiso 1 1 calc R . . . .
C8 C 0.8613(2) 0.2212(5) 0.2906(3) 0.0363(17) Uani 1 1 d . . . . .
C58 C 0.3216(2) 0.8224(5) 0.2348(3) 0.0384(17) Uani 1 1 d . . . . .
H58 H 0.310552 0.870189 0.250329 0.046 Uiso 1 1 calc R . . . .
C57 C 0.3614(2) 0.7844(4) 0.2636(3) 0.0330(15) Uani 1 1 d . . . . .
C17 C 0.9083(2) -0.3866(4) 0.0641(3) 0.0344(16) Uani 1 1 d . . . . .
C52 C 0.4073(2) 0.4298(5) 0.0690(3) 0.0385(17) Uani 1 1 d . . . . .
H52 H 0.434588 0.441899 0.094619 0.046 Uiso 1 1 calc R . . . .
C44 C 0.4504(2) 0.2546(5) -0.0317(3) 0.0411(19) Uani 1 1 d . . . . .
H44A H 0.425568 0.292660 -0.047898 0.049 Uiso 1 1 calc R . . . .
H44B H 0.437843 0.197991 -0.031497 0.049 Uiso 1 1 calc R . . . .
C67 C 0.1286(2) 0.7589(5) -0.0475(3) 0.0399(18) Uani 1 1 d . . . . .
H67 H 0.122088 0.704253 -0.061412 0.048 Uiso 1 1 calc R . . . .
C22 C 0.9530(2) -0.4862(5) -0.0167(3) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.926962 -0.449885 -0.031470 0.055 Uiso 1 1 calc R . . . .
H22B H 0.941261 -0.542303 -0.011316 0.055 Uiso 1 1 calc R . . . .
C78 C 0.3761(2) 0.8030(5) -0.1501(3) 0.0332(16) Uani 1 1 d . . . . .
H78 H 0.396473 0.780664 -0.171033 0.040 Uiso 1 1 calc R . . . .
C87 C 0.3159(3) 0.9370(5) -0.2640(3) 0.047(2) Uani 1 1 d . . . . .
H87 H 0.303567 0.892932 -0.246065 0.056 Uiso 1 1 calc R . . . .
C86 C 0.2908(3) 0.9710(5) -0.3164(3) 0.0437(19) Uani 1 1 d . . . . .
H86 H 0.262011 0.949432 -0.332646 0.052 Uiso 1 1 calc R . . . .
C41 C 0.6224(2) -0.0023(4) -0.0294(3) 0.0347(16) Uani 1 1 d . . . . .
H41 H 0.616494 -0.054869 -0.014910 0.042 Uiso 1 1 calc R . . . .
C72 C 0.0695(2) 0.9703(5) -0.0618(3) 0.0357(17) Uani 1 1 d . . . . .
H72A H 0.084439 1.024492 -0.052609 0.043 Uiso 1 1 calc R . . . .
H72B H 0.058192 0.967989 -0.103055 0.043 Uiso 1 1 calc R . . . .
C65 C 0.3360(2) 0.8312(5) 0.3801(3) 0.0414(18) Uani 1 1 d . . . . .
H65 H 0.330727 0.773095 0.378686 0.050 Uiso 1 1 calc R . . . .
C73 C -0.0049(2) 1.0249(5) -0.0581(3) 0.0372(17) Uani 1 1 d . . . . .
H73A H -0.014810 1.013952 -0.098915 0.045 Uiso 1 1 calc R . . . .
H73B H 0.007573 1.081814 -0.053358 0.045 Uiso 1 1 calc R . . . .
C18 C 0.9143(3) -0.3079(5) 0.0426(3) 0.0448(19) Uani 1 1 d . . . . .
H18 H 0.942881 -0.291078 0.036464 0.054 Uiso 1 1 calc R . . . .
C60 C 0.3653(2) 0.8677(4) 0.3482(3) 0.0348(16) Uani 1 1 d . . . . .
C46 C 0.5439(2) 0.2250(5) 0.0151(3) 0.0400(18) Uani 1 1 d . . . . .
H46A H 0.556035 0.281907 0.014604 0.048 Uiso 1 1 calc R . . . .
H46B H 0.568846 0.187532 0.031867 0.048 Uiso 1 1 calc R . . . .
C45 C 0.5069(2) 0.2231(5) 0.0509(3) 0.0396(18) Uani 1 1 d . . . . .
H45A H 0.494912 0.166067 0.051363 0.048 Uiso 1 1 calc R . . . .
H45B H 0.520129 0.239177 0.090232 0.048 Uiso 1 1 calc R . . . .
C42 C 0.5579(2) 0.2001(5) -0.0799(4) 0.047(2) Uani 1 1 d . . . . .
H42A H 0.571934 0.255758 -0.077380 0.056 Uiso 1 1 calc R . . . .
H42B H 0.542623 0.190922 -0.119634 0.056 Uiso 1 1 calc R . . . .
C19 C 0.8772(2) -0.2542(4) 0.0302(3) 0.0342(16) Uani 1 1 d . . . . .
H19 H 0.881406 -0.201007 0.015453 0.041 Uiso 1 1 calc R . . . .
C43 C 0.4858(2) 0.2558(5) -0.0681(3) 0.0444(19) Uani 1 1 d . . . . .
H43A H 0.472020 0.238251 -0.106927 0.053 Uiso 1 1 calc R . . . .
H43B H 0.497466 0.312857 -0.069741 0.053 Uiso 1 1 calc R . . . .
C68 C 0.0966(2) 0.8214(5) -0.0631(3) 0.0404(18) Uani 1 1 d . . . . .
H68 H 0.068928 0.807934 -0.087605 0.048 Uiso 1 1 calc R . . . .
C40 C 0.5870(2) 0.0546(5) -0.0419(3) 0.0420(18) Uani 1 1 d . . . . .
H40 H 0.557914 0.040146 -0.036412 0.050 Uiso 1 1 calc R . . . .
C16 C 0.8655(2) -0.4079(5) 0.0730(3) 0.0419(18) Uani 1 1 d . . . . .
H16 H 0.860322 -0.460972 0.087328 0.050 Uiso 1 1 calc R . . . .
C47 C 0.4350(2) 0.2803(5) 0.0616(3) 0.0390(17) Uani 1 1 d . . . . .
H47A H 0.449510 0.285526 0.101933 0.047 Uiso 1 1 calc R . . . .
H47B H 0.418962 0.226465 0.056617 0.047 Uiso 1 1 calc R . . . .
C21 C 1.0166(2) -0.5091(6) 0.0602(3) 0.050(2) Uani 1 1 d . . . . .
H21A H 1.005935 -0.565401 0.067162 0.059 Uiso 1 1 calc R . . . .
H21B H 1.033947 -0.487061 0.096240 0.059 Uiso 1 1 calc R . . . .
C20 C 0.9477(3) -0.4504(5) 0.0808(3) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.966103 -0.434872 0.117973 0.058 Uiso 1 1 calc R . . . .
H20B H 0.934995 -0.506194 0.084469 0.058 Uiso 1 1 calc R . . . .
C10 C 0.7999(3) 0.2125(6) 0.3418(3) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.773249 0.186484 0.347718 0.064 Uiso 1 1 calc R . . . .
C9 C 0.8220(3) 0.1799(6) 0.2997(4) 0.060(3) Uani 1 1 d . . . . .
H9 H 0.810753 0.132143 0.278434 0.072 Uiso 1 1 calc R . . . .


_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
Co4 Co3 2.6331(12) . ?
Co4 O14 2.033(4) 2_545 ?
Co4 O16 2.047(4) . ?
Co4 O20 2.032(4) 2_544 ?
Co4 O12 2.037(4) . ?
Co4 N7 2.053(5) . ?
Co2 Co1 2.6576(11) . ?
Co2 O2 2.032(4) . ?
Co2 O10 2.039(4) 2_644 ?
Co2 O5 2.034(4) 2_645 ?
Co2 O6 2.028(4) . ?
Co2 N3 2.062(5) . ?
Co1 O9 2.052(4) 2_644 ?
Co1 O1 2.039(4) . ?
Co1 O7 2.023(4) . ?
Co1 O4 2.050(5) 2_645 ?
Co1 N1 2.073(5) . ?
Co3 O19 2.047(4) 2_544 ?
Co3 O11 2.042(4) . ?
Co3 O15 2.043(4) 2_545 ?
Co3 O17 2.042(5) . ?
Co3 N6 2.064(5) . ?
O2 C1 1.266(7) . ?
O14 C66 1.267(8) . ?
O9 C36 1.259(7) . ?
O19 C88 1.268(7) . ?
O16 C75 1.279(7) . ?
O10 C36 1.253(8) . ?
O20 C88 1.258(8) . ?
O11 C53 1.266(7) . ?
O1 C1 1.259(8) . ?
O7 C23 1.261(7) . ?
O5 C14 1.243(7) . ?
O6 C23 1.269(7) . ?
O12 C53 1.278(8) . ?
O15 C66 1.274(7) . ?
O4 C14 1.285(8) . ?
O17 C75 1.280(8) . ?
N3 C37 1.346(8) . ?
N3 C41 1.312(8) . ?
N6 C50 1.369(8) . ?
N6 C51 1.327(8) . ?
N1 C15 1.317(9) . ?
N1 C19 1.330(8) . ?
N7 C71 1.320(8) . ?
N7 C67 1.358(8) . ?
O18 C79 1.389(8) . ?
O18 C82 1.368(8) . ?
O8 C30 1.379(8) . ?
O8 C27 1.382(8) . ?
O13 C57 1.384(8) . ?
O13 C60 1.418(8) . ?
O3 C5 1.385(8) . ?
O3 C8 1.391(8) . ?
N8 C74 1.464(8) . ?
N8 C72 1.467(8) . ?
N8 C73 1.468(8) . ?
N5 C44 1.463(8) . ?
N5 C45 1.443(8) . ?
N5 C47 1.451(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.389(9) . ?
C34 C35 1.373(9) . ?
N2 C22 1.455(9) . ?
N2 C21 1.473(8) . ?
N2 C20 1.460(10) . ?
C85 C88 1.488(9) . ?
C85 C84 1.410(9) . ?
C85 C86 1.375(9) . ?
C54 C55 1.398(9) . ?
C54 C53 1.479(9) . ?
C54 C59 1.401(9) . ?
C63 C66 1.486(8) . ?
C63 C64 1.383(9) . ?
C63 C62 1.404(9) . ?
N4 C46 1.463(9) . ?
N4 C42 1.461(9) . ?
N4 C43 1.482(8) . ?
C33 C36 1.522(8) . ?
C33 C32 1.391(9) . ?
C50 H50 0.9300 . ?
C50 C49 1.362(9) . ?
C71 H71 0.9300 . ?
C71 C70 1.384(9) . ?
C2 C3 1.378(9) . ?
C2 C7 1.406(9) . ?
C2 C1 1.494(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C76 C81 1.402(9) . ?
C76 C77 1.387(9) . ?
C76 C75 1.475(9) . ?
C64 H64 0.9300 . ?
C64 C65 1.395(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.367(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.372(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.422(9) . ?
C81 H81 0.9300 . ?
C81 C80 1.380(9) . ?
C23 C24 1.510(9) . ?
C84 H84 0.9300 . ?
C84 C83 1.379(9) . ?
C24 C29 1.374(9) . ?
C24 C25 1.411(9) . ?
C69 C70 1.422(9) . ?
C69 C72 1.494(9) . ?
C69 C68 1.337(10) . ?
C49 H49 0.9300 . ?
C49 C48 1.401(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.397(9) . ?
C12 C13 1.388(9) . ?
C35 H35 0.9300 . ?
C35 C30 1.392(9) . ?
C77 H77 0.9300 . ?
C77 C78 1.402(9) . ?
C59 H59 0.9300 . ?
C59 C58 1.343(9) . ?
C5 C6 1.377(10) . ?
C5 C4 1.385(9) . ?
C30 C31 1.385(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.372(9) . ?
C6 H6 0.9300 . ?
C14 C11 1.499(9) . ?
C27 C28 1.386(9) . ?
C27 C26 1.398(9) . ?
C83 H83 0.9300 . ?
C83 C82 1.411(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(9) . ?
C11 C10 1.352(9) . ?
C31 H31 0.9300 . ?
C29 H29 0.9300 . ?
C70 H70 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.403(9) . ?
C61 C60 1.371(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.381(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(9) . ?
C4 H4 0.9300 . ?
C39 C42 1.521(9) . ?
C39 C40 1.380(10) . ?
C62 H62 0.9300 . ?
C13 H13 0.9300 . ?
C13 C8 1.354(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(10) . ?
C26 H26 0.9300 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C73 1.530(9) 3_575 ?
C48 C52 1.356(10) . ?
C48 C47 1.519(9) . ?
C79 C80 1.377(9) . ?
C79 C78 1.387(9) . ?
C82 C87 1.366(10) . ?
C80 H80 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.360(9) . ?
C8 C9 1.394(10) . ?
C58 H58 0.9300 . ?
C58 C57 1.380(9) . ?
C17 C18 1.369(10) . ?
C17 C16 1.376(10) . ?
C17 C20 1.537(9) . ?
C52 H52 0.9300 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.493(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.370(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.508(11) 3_745 ?
C78 H78 0.9300 . ?
C87 H87 0.9300 . ?
C87 C86 1.420(10) . ?
C86 H86 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.370(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C65 H65 0.9300 . ?
C65 C60 1.392(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C19 1.378(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.523(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C19 H19 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C68 H68 0.9300 . ?
C40 H40 0.9300 . ?
C16 H16 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.403(10) . ?
C9 H9 0.9300 . ?

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
O14 Co4 Co3 87.92(12) 2_545 . ?
O14 Co4 O16 169.64(17) 2_545 . ?
O14 Co4 O12 87.83(19) 2_545 . ?
O14 Co4 N7 94.44(19) 2_545 . ?
O16 Co4 Co3 82.35(12) . . ?
O16 Co4 N7 95.56(19) . . ?
O20 Co4 Co3 80.61(13) 2_544 . ?
O20 Co4 O14 92.43(18) 2_544 2_545 ?
O20 Co4 O16 89.51(18) 2_544 . ?
O20 Co4 O12 169.17(18) 2_544 . ?
O20 Co4 N7 94.48(19) 2_544 . ?
O12 Co4 Co3 88.59(13) . . ?
O12 Co4 O16 88.36(18) . . ?
O12 Co4 N7 96.29(19) . . ?
N7 Co4 Co3 174.65(15) . . ?
O2 Co2 Co1 83.52(13) . . ?
O2 Co2 O10 169.35(18) . 2_644 ?
O2 Co2 O5 90.47(18) . 2_645 ?
O2 Co2 N3 97.85(19) . . ?
O10 Co2 Co1 85.88(12) 2_644 . ?
O10 Co2 N3 92.77(19) 2_644 . ?
O5 Co2 Co1 83.94(12) 2_645 . ?
O5 Co2 O10 89.43(18) 2_645 2_644 ?
O5 Co2 N3 94.85(18) 2_645 . ?
O6 Co2 Co1 84.38(12) . . ?
O6 Co2 O2 89.41(18) . . ?
O6 Co2 O10 88.53(18) . 2_644 ?
O6 Co2 O5 168.26(17) . 2_645 ?
O6 Co2 N3 96.79(19) . . ?
N3 Co2 Co1 178.19(15) . . ?
O9 Co1 Co2 82.44(12) 2_644 . ?
O9 Co1 N1 98.60(18) 2_644 . ?
O1 Co1 Co2 84.83(13) . . ?
O1 Co1 O9 167.24(18) . 2_644 ?
O1 Co1 O4 89.38(19) . 2_645 ?
O1 Co1 N1 94.16(18) . . ?
O7 Co1 Co2 83.64(13) . . ?
O7 Co1 O9 89.22(18) . 2_644 ?
O7 Co1 O1 90.23(19) . . ?
O7 Co1 O4 168.26(18) . 2_645 ?
O7 Co1 N1 93.83(18) . . ?
O4 Co1 Co2 84.64(13) 2_645 . ?
O4 Co1 O9 88.58(18) 2_645 2_644 ?
O4 Co1 N1 97.90(18) 2_645 . ?
N1 Co1 Co2 177.26(14) . . ?
O19 Co3 Co4 88.33(13) 2_544 . ?
O19 Co3 N6 97.90(19) 2_544 . ?
O11 Co3 Co4 80.65(12) . . ?
O11 Co3 O19 168.98(18) . 2_544 ?
O11 Co3 O15 90.10(18) . 2_545 ?
O11 Co3 O17 91.02(18) . . ?
O11 Co3 N6 93.11(18) . . ?
O15 Co3 Co4 81.28(12) 2_545 . ?
O15 Co3 O19 88.45(18) 2_545 2_544 ?
O15 Co3 N6 96.58(18) 2_545 . ?
O17 Co3 Co4 87.10(13) . . ?
O17 Co3 O19 88.18(18) . 2_544 ?
O17 Co3 O15 167.99(18) . 2_545 ?
O17 Co3 N6 95.30(19) . . ?
N6 Co3 Co4 173.37(14) . . ?
C1 O2 Co2 123.7(4) . . ?
C66 O14 Co4 119.1(4) . 2 ?
C36 O9 Co1 124.2(4) . 2_654 ?
C88 O19 Co3 117.9(4) . 2_554 ?
C75 O16 Co4 125.6(4) . . ?
C36 O10 Co2 120.9(4) . 2_654 ?
C88 O20 Co4 128.0(4) . 2_554 ?
C53 O11 Co3 127.7(4) . . ?
C1 O1 Co1 122.0(4) . . ?
C23 O7 Co1 124.6(4) . . ?
C14 O5 Co2 124.1(4) . 2_655 ?
C23 O6 Co2 123.2(4) . . ?
C53 O12 Co4 118.4(4) . . ?
C66 O15 Co3 125.9(4) . 2 ?
C14 O4 Co1 121.5(4) . 2_655 ?
C75 O17 Co3 120.5(4) . . ?
C37 N3 Co2 120.9(4) . . ?
C41 N3 Co2 121.8(4) . . ?
C41 N3 C37 117.2(6) . . ?
C50 N6 Co3 120.4(4) . . ?
C51 N6 Co3 121.9(4) . . ?
C51 N6 C50 117.3(6) . . ?
C15 N1 Co1 122.5(4) . . ?
C15 N1 C19 117.6(6) . . ?
C19 N1 Co1 119.8(4) . . ?
C71 N7 Co4 122.4(4) . . ?
C71 N7 C67 117.7(6) . . ?
C67 N7 Co4 119.8(5) . . ?
C82 O18 C79 118.7(5) . . ?
C30 O8 C27 118.4(5) . . ?
C57 O13 C60 116.8(5) . . ?
C5 O3 C8 116.6(5) . . ?
C74 N8 C72 109.8(5) . . ?
C74 N8 C73 109.1(5) . . ?
C72 N8 C73 109.4(5) . . ?
C45 N5 C44 108.7(5) . . ?
C45 N5 C47 111.1(5) . . ?
C47 N5 C44 110.0(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.6(6) . . ?
C22 N2 C21 108.4(6) . . ?
C22 N2 C20 112.3(6) . . ?
C20 N2 C21 109.3(6) . . ?
C84 C85 C88 120.1(6) . . ?
C86 C85 C88 120.6(6) . . ?
C86 C85 C84 119.3(6) . . ?
C55 C54 C53 121.5(6) . . ?
C55 C54 C59 117.2(6) . . ?
C59 C54 C53 121.2(6) . . ?
C64 C63 C66 121.9(6) . . ?
C64 C63 C62 119.6(6) . . ?
C62 C63 C66 118.5(6) . . ?
C46 N4 C43 108.9(6) . . ?
C42 N4 C46 111.1(6) . . ?
C42 N4 C43 108.6(5) . . ?
C34 C33 C36 120.9(6) . . ?
C34 C33 C32 118.8(6) . . ?
C32 C33 C36 120.3(6) . . ?
N6 C50 H50 118.9 . . ?
C49 C50 N6 122.2(6) . . ?
C49 C50 H50 118.9 . . ?
O9 C36 C33 115.9(6) . . ?
O10 C36 O9 126.3(6) . . ?
O10 C36 C33 117.8(5) . . ?
N7 C71 H71 118.3 . . ?
N7 C71 C70 123.4(6) . . ?
C70 C71 H71 118.3 . . ?
O19 C88 C85 116.9(6) . . ?
O20 C88 O19 125.1(6) . . ?
O20 C88 C85 117.9(6) . . ?
C3 C2 C7 120.0(6) . . ?
C3 C2 C1 121.2(6) . . ?
C7 C2 C1 118.8(6) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
O14 C66 O15 125.1(6) . . ?
O14 C66 C63 118.3(6) . . ?
O15 C66 C63 116.6(6) . . ?
C81 C76 C75 120.6(6) . . ?
C77 C76 C81 118.2(6) . . ?
C77 C76 C75 121.1(6) . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.6(7) . . ?
C65 C64 H64 119.7 . . ?
N3 C37 H37 118.6 . . ?
N3 C37 C38 122.8(6) . . ?
C38 C37 H37 118.6 . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(6) . . ?
C56 C55 H55 119.3 . . ?
C2 C7 H7 120.5 . . ?
C2 C7 C6 119.0(6) . . ?
C6 C7 H7 120.5 . . ?
O11 C53 O12 124.5(6) . . ?
O11 C53 C54 117.7(6) . . ?
O12 C53 C54 117.8(6) . . ?
C76 C81 H81 119.3 . . ?
C80 C81 C76 121.4(6) . . ?
C80 C81 H81 119.3 . . ?
O7 C23 O6 124.2(6) . . ?
O7 C23 C24 118.8(5) . . ?
O6 C23 C24 117.0(5) . . ?
O2 C1 C2 116.5(6) . . ?
O1 C1 O2 125.7(6) . . ?
O1 C1 C2 117.8(5) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 C85 120.7(6) . . ?
C83 C84 H84 119.6 . . ?
C29 C24 C23 120.3(5) . . ?
C29 C24 C25 120.3(6) . . ?
C25 C24 C23 119.4(6) . . ?
C70 C69 C72 120.2(6) . . ?
C68 C69 C70 116.8(6) . . ?
C68 C69 C72 123.0(6) . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 119.0(6) . . ?
C48 C49 H49 120.5 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C30 119.9(7) . . ?
C30 C35 H35 120.1 . . ?
C76 C77 H77 119.5 . . ?
C76 C77 C78 121.1(6) . . ?
C78 C77 H77 119.5 . . ?
C54 C59 H59 119.3 . . ?
C58 C59 C54 121.4(6) . . ?
C58 C59 H59 119.3 . . ?
C6 C5 O3 117.1(6) . . ?
C6 C5 C4 121.3(6) . . ?
C4 C5 O3 121.4(6) . . ?
O8 C30 C35 121.9(6) . . ?
O8 C30 C31 118.1(6) . . ?
C31 C30 C35 120.0(6) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 C33 121.0(7) . . ?
C31 C32 H32 119.5 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 120.5 . . ?
O5 C14 O4 125.9(6) . . ?
O5 C14 C11 117.8(6) . . ?
O4 C14 C11 116.4(6) . . ?
O8 C27 C28 124.7(6) . . ?
O8 C27 C26 115.4(6) . . ?
C28 C27 C26 119.8(6) . . ?
C84 C83 H83 120.2 . . ?
C84 C83 C82 119.5(6) . . ?
C82 C83 H83 120.2 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(7) . . ?
C39 C38 H38 120.3 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(6) . . ?
C29 C28 H28 119.9 . . ?
C12 C11 C14 120.3(6) . . ?
C10 C11 C12 118.8(6) . . ?
C10 C11 C14 120.9(6) . . ?
O16 C75 O17 123.9(6) . . ?
O16 C75 C76 117.2(6) . . ?
O17 C75 C76 118.7(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.2 . . ?
C24 C29 C28 120.1(6) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C71 C70 C69 118.3(6) . . ?
C71 C70 H70 120.8 . . ?
C69 C70 H70 120.8 . . ?
C62 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.8(6) . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(6) . . ?
C57 C56 H56 120.3 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.3 . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C38 C39 C42 118.9(6) . . ?
C40 C39 C38 117.5(6) . . ?
C40 C39 C42 123.5(6) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 C63 120.2(6) . . ?
C61 C62 H62 119.9 . . ?
C12 C13 H13 119.6 . . ?
C8 C13 C12 120.8(6) . . ?
C8 C13 H13 119.6 . . ?
N1 C15 H15 118.8 . . ?
N1 C15 C16 122.4(7) . . ?
C16 C15 H15 118.8 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26 119.9 . . ?
N8 C74 H74A 109.9 . . ?
N8 C74 H74B 109.9 . . ?
N8 C74 C73 109.1(5) . 3_575 ?
H74A C74 H74B 108.3 . . ?
C73 C74 H74A 109.9 3_575 . ?
C73 C74 H74B 109.9 3_575 . ?
C49 C48 C47 119.8(6) . . ?
C52 C48 C49 117.9(6) . . ?
C52 C48 C47 122.3(6) . . ?
C80 C79 O18 120.0(6) . . ?
C80 C79 C78 121.4(6) . . ?
C78 C79 O18 118.5(6) . . ?
O18 C82 C83 116.0(6) . . ?
C87 C82 O18 123.8(6) . . ?
C87 C82 C83 120.1(6) . . ?
C81 C80 H80 120.4 . . ?
C79 C80 C81 119.2(6) . . ?
C79 C80 H80 120.4 . . ?
N6 C51 H51 118.5 . . ?
N6 C51 C52 122.9(6) . . ?
C52 C51 H51 118.5 . . ?
O3 C8 C9 122.4(6) . . ?
C13 C8 O3 116.9(6) . . ?
C13 C8 C9 120.5(6) . . ?
C59 C58 H58 119.7 . . ?
C59 C58 C57 120.7(7) . . ?
C57 C58 H58 119.7 . . ?
C56 C57 O13 116.1(6) . . ?
C58 C57 O13 124.0(6) . . ?
C58 C57 C56 120.0(6) . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 C20 122.7(7) . . ?
C16 C17 C20 118.8(7) . . ?
C48 C52 C51 120.6(6) . . ?
C48 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
N5 C44 H44A 109.4 . . ?
N5 C44 H44B 109.4 . . ?
N5 C44 C43 111.1(6) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
N7 C67 H67 119.4 . . ?
N7 C67 C68 121.3(6) . . ?
C68 C67 H67 119.4 . . ?
N2 C22 H22A 109.1 . . ?
N2 C22 H22B 109.1 . . ?
N2 C22 C21 112.4(6) . 3_745 ?
H22A C22 H22B 107.9 . . ?
C21 C22 H22A 109.1 3_745 . ?
C21 C22 H22B 109.1 3_745 . ?
C77 C78 H78 120.7 . . ?
C79 C78 C77 118.6(6) . . ?
C79 C78 H78 120.7 . . ?
C82 C87 H87 119.9 . . ?
C82 C87 C86 120.2(7) . . ?
C86 C87 H87 119.9 . . ?
C85 C86 C87 120.1(7) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
N3 C41 H41 118.1 . . ?
N3 C41 C40 123.8(7) . . ?
C40 C41 H41 118.1 . . ?
N8 C72 C69 112.1(5) . . ?
N8 C72 H72A 109.2 . . ?
N8 C72 H72B 109.2 . . ?
C69 C72 H72A 109.2 . . ?
C69 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C64 C65 H65 120.6 . . ?
C60 C65 C64 118.7(7) . . ?
C60 C65 H65 120.6 . . ?
N8 C73 C74 109.8(6) . 3_575 ?
N8 C73 H73A 109.7 . . ?
N8 C73 H73B 109.7 . . ?
C74 C73 H73A 109.7 3_575 . ?
C74 C73 H73B 109.7 3_575 . ?
H73A C73 H73B 108.2 . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.5(7) . . ?
C19 C18 H18 120.8 . . ?
C61 C60 O13 119.1(6) . . ?
C61 C60 C65 122.1(7) . . ?
C65 C60 O13 118.6(6) . . ?
N4 C46 H46A 109.9 . . ?
N4 C46 H46B 109.9 . . ?
N4 C46 C45 109.0(6) . . ?
H46A C46 H46B 108.3 . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
N5 C45 C46 110.5(6) . . ?
N5 C45 H45A 109.6 . . ?
N5 C45 H45B 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
N4 C42 C39 112.2(6) . . ?
N4 C42 H42A 109.2 . . ?
N4 C42 H42B 109.2 . . ?
C39 C42 H42A 109.2 . . ?
C39 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N1 C19 C18 123.8(7) . . ?
N1 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
N4 C43 C44 109.7(6) . . ?
N4 C43 H43A 109.7 . . ?
N4 C43 H43B 109.7 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C69 C68 C67 122.3(6) . . ?
C69 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(7) . . ?
C41 C40 H40 120.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16 120.4 . . ?
N5 C47 C48 113.1(6) . . ?
N5 C47 H47A 109.0 . . ?
N5 C47 H47B 109.0 . . ?
C48 C47 H47A 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
N2 C21 C22 109.9(6) . 3_745 ?
N2 C21 H21A 109.7 . . ?
N2 C21 H21B 109.7 . . ?
C22 C21 H21A 109.7 3_745 . ?
C22 C21 H21B 109.7 3_745 . ?
H21A C21 H21B 108.2 . . ?
N2 C20 C17 112.2(6) . . ?
N2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
C17 C20 H20A 109.2 . . ?
C17 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C11 C10 H10 118.9 . . ?
C11 C10 C9 122.1(7) . . ?
C9 C10 H10 118.9 . . ?
C8 C9 C10 117.9(7) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.861 -0.739 2125.6 367.0 ?
2 0.500 -0.357 -0.757 2125.6 367.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_BPY
_database_code_depnum_ccdc_archive 'CCDC 1880241'
loop_
_audit_author_name
_audit_author_address
'Biraj Jyoti Borah and Mitu Sharma'
;Tezpur University
India
;
_audit_update_record             
;
2018-11-21 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        '[Cu(def)(bpy)]NO3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_suM            'C17 H16 Cu N4 O5'
_chemical_formula_weight         419.89

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'
Cu Cu 0.3201 1.2651 '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                   7.936(4)
_cell_length_b                   14.009(7)
_cell_length_c                   15.450(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.041(6)
_cell_angle_gamma                90
_cell_volume                     1716.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1412
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      20.78

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             1122
_exptl_transmission_factor_min   0.682
_exptl_transmission_factor_max   0.790
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.311
_shelx_estimated_absorpt_T_min   0.238
_shelx_estimated_absorpt_T_max   0.377
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32356
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_av_R_equivalents  0.1595
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         28.862
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4448
_reflns_number_gt                2214
_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 (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)+(0.0526P)²+1.0475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4448
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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
Cu1 Cu 1.03612(7) 0.04926(4) 0.11209(4) 0.0403(2) Uani 1 1 d . . . . .
N1 N 0.9098(5) -0.0389(3) 0.1851(2) 0.0390(9) Uani 1 1 d . . . . .
N2 N 1.1944(5) -0.0595(3) 0.1112(2) 0.0403(9) Uani 1 1 d . . . . .
O1 O 0.8674(4) 0.1468(2) 0.11139(19) 0.0436(8) Uani 1 1 d . . . . .
O2 O 1.1483(4) 0.1262(2) 0.0276(2) 0.0465(8) Uani 1 1 d . . . . .
N3 N 0.8617(5) 0.3640(3) -0.0154(2) 0.0422(10) Uani 1 1 d . . . . .
C6 C 1.1564(6) -0.1328(3) 0.1646(3) 0.0386(11) Uani 1 1 d . . . . .
C4 C 0.9225(7) -0.1886(3) 0.2609(3) 0.0481(12) Uani 1 1 d . . . . .
H4 H 0.9802 -0.2445 0.2750 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9910(6) -0.1217(3) 0.2057(3) 0.0384(11) Uani 1 1 d . . . . .
C1 C 0.7589(6) -0.0218(3) 0.2188(3) 0.0434(12) Uani 1 1 d . . . . .
H1 H 0.7029 0.0347 0.2047 0.052 Uiso 1 1 calc R U . . .
C10 C 1.3405(6) -0.0633(3) 0.0692(3) 0.0481(12) Uani 1 1 d . . . . .
H10 H 1.3677 -0.0130 0.0330 0.058 Uiso 1 1 calc R U . . .
C9 C 1.4512(7) -0.1390(4) 0.0780(4) 0.0565(14) Uani 1 1 d . . . . .
H9 H 1.5502 -0.1403 0.0476 0.068 Uiso 1 1 calc R U . . .
C8 C 1.4117(7) -0.2123(4) 0.1327(3) 0.0550(14) Uani 1 1 d . . . . .
H8 H 1.4847 -0.2638 0.1400 0.066 Uiso 1 1 calc R U . . .
C7 C 1.2644(6) -0.2095(3) 0.1768(3) 0.0484(13) Uani 1 1 d . . . . .
H7 H 1.2376 -0.2586 0.2144 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7664(7) -0.1698(4) 0.2942(3) 0.0535(14) Uani 1 1 d . . . . .
H3 H 0.7167 -0.2138 0.3304 0.064 Uiso 1 1 calc R U . . .
C2 C 0.6850(6) -0.0856(4) 0.2734(3) 0.0499(13) Uani 1 1 d . . . . .
H2 H 0.5808 -0.0719 0.2961 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9092(6) 0.2156(3) 0.0563(3) 0.0372(11) Uani 1 1 d . . . . .
C12 C 0.8110(6) 0.2963(3) 0.0420(3) 0.0402(11) Uani 1 1 d . . . . .
C14 C 1.1096(6) 0.2773(3) -0.0434(3) 0.0451(12) Uani 1 1 d . . . . .
H14 H 1.2108 0.2734 -0.0717 0.054 Uiso 1 1 calc R U . . .
C13 C 1.0077(6) 0.3535(3) -0.0561(3) 0.0459(12) Uani 1 1 d . . . . .
H13 H 1.0397 0.4007 -0.0945 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6478(6) 0.3097(4) 0.0865(3) 0.0569(14) Uani 1 1 d . . . . .
H17A H 0.6598 0.3603 0.1282 0.085 Uiso 1 1 calc R U . . .
H17B H 0.6186 0.2517 0.1153 0.085 Uiso 1 1 calc R U . . .
H17C H 0.5604 0.3259 0.0444 0.085 Uiso 1 1 calc R U . . .
C16 C 0.7546(7) 0.4487(4) -0.0341(4) 0.0629(15) Uani 1 1 d . . . . .
H16A H 0.6524 0.4290 -0.0640 0.094 Uiso 1 1 calc R U . . .
H16B H 0.8143 0.4925 -0.0696 0.094 Uiso 1 1 calc R U . . .
H16C H 0.7279 0.4793 0.0193 0.094 Uiso 1 1 calc R U . . .
C15 C 1.0627(6) 0.2037(3) 0.0127(3) 0.0391(11) Uani 1 1 d . . . . .
O3 O 0.1688(5) 0.0862(3) 0.2565(3) 0.0798(13) Uani 1 1 d . . . . .
N4 N 0.3191(6) 0.0869(3) 0.2754(3) 0.0569(12) Uani 1 1 d . . . . .
O4 O 0.4207(6) 0.1142(3) 0.2213(3) 0.0921(14) Uani 1 1 d . . . . .
O5 O 0.3762(6) 0.0679(3) 0.3485(3) 0.0953(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.913(3) . ?
Cu1 O2 1.934(3) . ?
Cu1 N1 1.971(4) . ?
Cu1 N2 1.975(4) . ?
N1 C1 1.344(5) . ?
N1 C5 1.359(5) . ?
N2 C10 1.350(6) . ?
N2 C6 1.358(5) . ?
O1 C11 1.335(5) . ?
O2 C15 1.297(5) . ?
N3 C13 1.346(6) . ?
N3 C12 1.367(5) . ?
N3 C16 1.482(6) . ?
C6 C7 1.383(6) . ?
C6 C5 1.486(6) . ?
C4 C3 1.383(7) . ?
C4 C5 1.390(6) . ?
C1 C2 1.374(6) . ?
C10 C9 1.380(6) . ?
C9 C8 1.373(7) . ?
C8 C7 1.374(7) . ?
C3 C2 1.378(7) . ?
C11 C12 1.387(6) . ?
C11 C15 1.422(6) . ?
C12 C17 1.500(6) . ?
C14 C13 1.350(6) . ?
C14 C15 1.405(6) . ?
O3 N4 1.218(5) . ?
N4 O5 1.231(6) . ?
N4 O4 1.242(6) . ?

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 Cu1 O2 86.38(13) . . ?
O1 Cu1 N1 94.65(14) . . ?
O2 Cu1 N1 172.48(14) . . ?
O1 Cu1 N2 175.06(15) . . ?
O2 Cu1 N2 96.72(14) . . ?
N1 Cu1 N2 81.78(16) . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Cu1 126.0(3) . . ?
C5 N1 Cu1 115.0(3) . . ?
C10 N2 C6 118.4(4) . . ?
C10 N2 Cu1 126.3(3) . . ?
C6 N2 Cu1 115.1(3) . . ?
C11 O1 Cu1 109.2(3) . . ?
C15 O2 Cu1 109.6(3) . . ?
C13 N3 C12 120.4(4) . . ?
C13 N3 C16 119.5(4) . . ?
C12 N3 C16 120.1(4) . . ?
N2 C6 C7 121.4(4) . . ?
N2 C6 C5 113.5(4) . . ?
C7 C6 C5 125.1(4) . . ?
C3 C4 C5 118.4(5) . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 124.2(4) . . ?
N1 C1 C2 121.8(5) . . ?
N2 C10 C9 122.5(5) . . ?
C8 C9 C10 118.5(5) . . ?
C9 C8 C7 120.0(5) . . ?
C8 C7 C6 119.2(5) . . ?
C4 C3 C2 119.6(5) . . ?
C1 C2 C3 119.6(5) . . ?
O1 C11 C12 122.6(4) . . ?
O1 C11 C15 117.0(4) . . ?
C12 C11 C15 120.4(4) . . ?
N3 C12 C11 119.5(4) . . ?
N3 C12 C17 119.3(4) . . ?
C11 C12 C17 121.2(4) . . ?
C13 C14 C15 120.0(5) . . ?
N3 C13 C14 122.6(4) . . ?
O2 C15 C14 125.1(4) . . ?
O2 C15 C11 117.8(4) . . ?
C14 C15 C11 117.1(4) . . ?
O3 N4 O5 122.9(6) . . ?
O3 N4 O4 119.7(5) . . ?
O5 N4 O4 117.2(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
C10 N2 C6 C7 0.5(6) . . . . ?
Cu1 N2 C6 C7 -173.8(3) . . . . ?
C10 N2 C6 C5 -178.8(4) . . . . ?
Cu1 N2 C6 C5 6.9(5) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
Cu1 N1 C5 C4 176.2(3) . . . . ?
C1 N1 C5 C6 179.9(4) . . . . ?
Cu1 N1 C5 C6 -3.5(4) . . . . ?
C3 C4 C5 N1 0.9(7) . . . . ?
C3 C4 C5 C6 -179.4(4) . . . . ?
N2 C6 C5 N1 -2.2(5) . . . . ?
C7 C6 C5 N1 178.5(4) . . . . ?
N2 C6 C5 C4 178.1(4) . . . . ?
C7 C6 C5 C4 -1.2(7) . . . . ?
C5 N1 C1 C2 0.2(6) . . . . ?
Cu1 N1 C1 C2 -176.0(3) . . . . ?
C6 N2 C10 C9 0.6(7) . . . . ?
Cu1 N2 C10 C9 174.2(4) . . . . ?
N2 C10 C9 C8 -1.1(8) . . . . ?
C10 C9 C8 C7 0.4(8) . . . . ?
C9 C8 C7 C6 0.7(7) . . . . ?
N2 C6 C7 C8 -1.2(7) . . . . ?
C5 C6 C7 C8 178.1(4) . . . . ?
C5 C4 C3 C2 -1.2(7) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
C4 C3 C2 C1 0.9(7) . . . . ?
Cu1 O1 C11 C12 -179.8(3) . . . . ?
Cu1 O1 C11 C15 -0.8(5) . . . . ?
C13 N3 C12 C11 -1.6(6) . . . . ?
C16 N3 C12 C11 177.4(4) . . . . ?
C13 N3 C12 C17 180.0(4) . . . . ?
C16 N3 C12 C17 -1.0(6) . . . . ?
O1 C11 C12 N3 179.9(4) . . . . ?
C15 C11 C12 N3 0.9(6) . . . . ?
O1 C11 C12 C17 -1.7(7) . . . . ?
C15 C11 C12 C17 179.3(4) . . . . ?
C12 N3 C13 C14 0.4(7) . . . . ?
C16 N3 C13 C14 -178.7(4) . . . . ?
C15 C14 C13 N3 1.6(7) . . . . ?
Cu1 O2 C15 C14 178.1(4) . . . . ?
Cu1 O2 C15 C11 -1.8(5) . . . . ?
C13 C14 C15 O2 177.9(4) . . . . ?
C13 C14 C15 C11 -2.2(7) . . . . ?
O1 C11 C15 O2 1.8(6) . . . . ?
C12 C11 C15 O2 -179.1(4) . . . . ?
O1 C11 C15 C14 -178.1(4) . . . . ?
C12 C11 C15 C14 1.0(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
C16 H16C O5 0.96 2.55 3.508(7) 173.0 2_655
C16 H16A O5 0.96 2.53 3.461(7) 162.2 4_565
C13 H13 O3 0.93 2.56 3.316(6) 138.8 4_665
C10 H10 O2 0.93 2.61 3.117(6) 114.6 .
C1 H1 O4 0.93 2.52 3.293(7) 140.4 .
C1 H1 O1 0.93 2.53 3.030(6) 114.2 .
C4 H4 O1 0.93 2.59 3.429(6) 150.3 2_745

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.094

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_19bar
_database_code_depnum_ccdc_archive 'CCDC 1880240'
loop_
_audit_author_name
_audit_author_address
'Phumile Sikiti'
;Stellenbosch university 
South Africa
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H36 Co2 N4 O10'
_chemical_formula_weight         898.63

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   30.071(3)
_cell_length_b                   7.8976(6)
_cell_length_c                   23.8471(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.951(4)
_cell_angle_gamma                90
_cell_volume                     5540.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      2.442
_cell_measurement_theta_max      26.398

_exptl_crystal_description       block
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0961 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.9255. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11595
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0016
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         26.750
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5775
_reflns_number_gt                4463
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0559P)²+75.4920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5775
_refine_ls_number_parameters     481
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.1391
_refine_ls_wR_factor_ref         0.3033
_refine_ls_wR_factor_gt          0.2845
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.242
_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
O4A O 0.4335(5) 0.0572(17) 0.5350(6) 0.044(3) Uani 0.5098 1 d . . P A 2
O2B O 0.4339(5) 0.944(2) 0.9271(6) 0.056(3) Uani 0.4902 1 d . . P B 1
N2A N 0.7199(6) 0.310(2) 1.0356(9) 0.047(4) Uani 0.47 1 d . U P C 4
O5B O 0.4950(4) 0.1909(15) 0.5731(4) 0.049(3) Uani 0.4902 1 d . . P B 1
O1A O 0.4987(4) 0.8075(16) 0.9238(5) 0.058(3) Uani 0.5098 1 d . . P A 2
C17B C 0.6544(15) 0.470(6) 1.0643(10) 0.069(8) Uani 0.53 1 d . . P D 3
C22A C 0.7069(7) 0.298(3) 0.9691(10) 0.059(6) Uani 0.47 1 d . U P C 4
H22A H 0.693444 0.188750 0.957658 0.071 Uiso 0.47 1 calc R U P C 4
H22B H 0.684791 0.385202 0.954201 0.071 Uiso 0.47 1 calc R U P C 4
C14B C 0.4578(5) 0.113(2) 0.5761(6) 0.044(3) Uani 0.4902 1 d . . P B 1
C11A C 0.4279(5) 0.313(2) 0.5848(6) 0.047(3) Uani 0.5098 1 d . . P A 2
C21A C 0.7532(8) 0.179(3) 1.0536(12) 0.073(7) Uani 0.47 1 d . U P C 4
H21A H 0.761536 0.178267 1.095104 0.088 Uiso 0.47 1 calc R U P C 4
H21B H 0.739751 0.070101 1.041287 0.088 Uiso 0.47 1 calc R U P C 4
O3A O 0.3665(4) 0.623(2) 0.6874(6) 0.096(5) Uani 0.5098 1 d . . P A 2
O3B O 0.3660(4) 0.381(2) 0.7410(6) 0.097(5) Uani 0.4902 1 d . . P B 1
C16A C 0.6591(10) 0.615(5) 1.0692(10) 0.069(5) Uani 0.47 1 d . . P C 4
H16A H 0.685788 0.641064 1.095274 0.083 Uiso 0.47 1 calc R U P C 4
C20A C 0.6825(7) 0.300(3) 1.0623(10) 0.063(5) Uani 0.47 1 d . U P C 4
H20A H 0.692854 0.303577 1.103639 0.076 Uiso 0.47 1 calc R U P C 4
H20B H 0.666521 0.193728 1.052384 0.076 Uiso 0.47 1 calc R U P C 4
C2A C 0.4387(5) 0.8179(19) 0.8414(6) 0.050(4) Uani 0.5098 1 d . . P A 2
C7B C 0.4301(5) 0.683(2) 0.8749(6) 0.048(4) Uani 0.4902 1 d . . P B 1
C7A C 0.4581(6) 0.694(2) 0.8154(6) 0.057(4) Uani 0.5098 1 d . . P A 2
H7A H 0.486974 0.654992 0.832145 0.069 Uiso 0.5098 1 calc R U P A 2
C4A C 0.3739(5) 0.814(2) 0.7639(7) 0.058(4) Uani 0.5098 1 d . . P A 2
H4A H 0.345927 0.858670 0.745787 0.069 Uiso 0.5098 1 calc R U P A 2
C12B C 0.3960(6) 0.112(2) 0.6312(6) 0.055(4) Uani 0.4902 1 d . . P B 1
H12B H 0.384223 0.015836 0.611055 0.066 Uiso 0.4902 1 calc R U P B 1
C1B C 0.4549(5) 0.8004(19) 0.9243(6) 0.041(2) Uani 0.4902 1 d . . P B 1
C11B C 0.4353(6) 0.184(2) 0.6219(7) 0.051(4) Uani 0.4902 1 d . . P B 1
C1AA C 0.4624(5) 0.8820(19) 0.9009(5) 0.041(2) Uani 0.5098 1 d . . P A 2
C10A C 0.3978(7) 0.237(3) 0.6162(7) 0.063(4) Uani 0.5098 1 d . . P A 2
H10A H 0.391303 0.121884 0.614052 0.076 Uiso 0.5098 1 calc R U P A 2
C19A C 0.5781(5) 0.548(2) 0.9957(6) 0.052(4) Uani 0.47 1 d . . P C 4
H19A H 0.552166 0.532227 0.967217 0.062 Uiso 0.47 1 calc R U P C 4
C2B C 0.4442(5) 0.522(2) 0.8720(7) 0.055(4) Uani 0.4902 1 d . . P B 1
H2B H 0.468112 0.481044 0.899777 0.066 Uiso 0.4902 1 calc R U P B 1
C6B C 0.3945(6) 0.746(3) 0.8344(8) 0.064(5) Uani 0.4902 1 d . . P B 1
H6B H 0.384518 0.856283 0.837088 0.077 Uiso 0.4902 1 calc R U P B 1
C3A C 0.3966(5) 0.880(2) 0.8160(7) 0.058(4) Uani 0.5098 1 d . . P A 2
H3A H 0.383389 0.966389 0.833634 0.070 Uiso 0.5098 1 calc R U P A 2
C12A C 0.4380(5) 0.4822(18) 0.5891(6) 0.045(3) Uani 0.5098 1 d . . P A 2
H12A H 0.459067 0.526534 0.569420 0.054 Uiso 0.5098 1 calc R U P A 2
C10B C 0.4519(7) 0.326(2) 0.6545(7) 0.068(5) Uani 0.4902 1 d . . P B 1
H10B H 0.478047 0.378011 0.647840 0.081 Uiso 0.4902 1 calc R U P B 1
C8B C 0.3918(6) 0.316(3) 0.7030(8) 0.067(5) Uani 0.4902 1 d . . P B 1
C5A C 0.3929(6) 0.685(2) 0.7397(7) 0.068(5) Uani 0.5098 1 d . . P A 2
C8A C 0.3887(6) 0.518(3) 0.6539(7) 0.066(5) Uani 0.5098 1 d . . P A 2
C13A C 0.4170(6) 0.590(2) 0.6230(7) 0.066(5) Uani 0.5098 1 d . . P A 2
H13A H 0.422224 0.705914 0.624126 0.079 Uiso 0.5098 1 calc R U P A 2
C13B C 0.3735(6) 0.186(2) 0.6718(7) 0.058(4) Uani 0.4902 1 d . . P B 1
H13B H 0.345807 0.142287 0.676482 0.070 Uiso 0.4902 1 calc R U P B 1
C15B C 0.5770(6) 0.549(2) 1.0532(8) 0.072(5) Uani 0.53 1 d . . P D 3
H15B H 0.548723 0.527372 1.061714 0.086 Uiso 0.53 1 calc R U P D 3
C9A C 0.3786(6) 0.347(3) 0.6503(8) 0.072(5) Uani 0.5098 1 d . . P A 2
H9A H 0.358395 0.303580 0.671419 0.086 Uiso 0.5098 1 calc R U P A 2
C6A C 0.4351(6) 0.624(3) 0.7637(7) 0.071(5) Uani 0.5098 1 d . . P A 2
H6A H 0.448211 0.538332 0.745903 0.086 Uiso 0.5098 1 calc R U P A 2
C16B C 0.6105(6) 0.4319(18) 1.0664(8) 0.062(3) Uani 0.53 1 d . . P D 3
H16B H 0.603441 0.323493 1.077024 0.075 Uiso 0.53 1 calc R U P D 3
C18A C 0.6095(6) 0.421(2) 1.0081(9) 0.062(3) Uani 0.47 1 d . . P C 4
H18A H 0.602500 0.313421 0.992859 0.075 Uiso 0.47 1 calc R U P C 4
C3B C 0.4224(6) 0.416(3) 0.8262(9) 0.072(6) Uani 0.4902 1 d . . P B 1
H3B H 0.431254 0.303356 0.824309 0.086 Uiso 0.4902 1 calc R U P B 1
C9B C 0.4313(7) 0.392(3) 0.6957(8) 0.077(6) Uani 0.4902 1 d . . P B 1
H9B H 0.443472 0.484764 0.717839 0.093 Uiso 0.4902 1 calc R U P B 1
C4B C 0.3883(6) 0.482(3) 0.7853(7) 0.071(6) Uani 0.4902 1 d . . P B 1
C5B C 0.3737(7) 0.643(3) 0.7900(7) 0.073(6) Uani 0.4902 1 d . . P B 1
H5B H 0.349338 0.684787 0.762842 0.088 Uiso 0.4902 1 calc R U P B 1
O4B O 0.4419(6) -0.0078(17) 0.5500(6) 0.049(3) Uani 0.4902 1 d . . P B 1
O1B O 0.4900(4) 0.7463(17) 0.9535(5) 0.056(3) Uani 0.4902 1 d . . P B 1
O5A O 0.4877(3) 0.2494(14) 0.5379(5) 0.049(2) Uani 0.5098 1 d . . P A 2
O2A O 0.4460(5) 1.0010(19) 0.9208(6) 0.058(3) Uani 0.5098 1 d . . P A 2
C14A C 0.4520(5) 0.196(2) 0.5510(6) 0.044(3) Uani 0.5098 1 d . . P A 2
Co1 Co 0.53333(3) 0.88013(13) 1.00842(5) 0.0499(4) Uani 1 1 d . . . . .
C18B C 0.6619(9) 0.630(4) 1.0428(8) 0.069(5) Uani 0.53 1 d . . P D 3
H18B H 0.690502 0.660720 1.036982 0.083 Uiso 0.53 1 calc R U P D 3
N1 N 0.5849(2) 0.7050(8) 1.0263(4) 0.068(2) Uani 1 1 d . . . . .
C19B C 0.6261(10) 0.742(4) 1.0304(10) 0.062(6) Uani 0.53 1 d . . P D 3
H19B H 0.632988 0.854289 1.024663 0.074 Uiso 0.53 1 calc R U P D 3
C15A C 0.6227(12) 0.733(6) 1.0516(12) 0.069(5) Uani 0.47 1 d . . P C 4
H15A H 0.629349 0.846096 1.061187 0.083 Uiso 0.47 1 calc R U P C 4
C20B C 0.6960(8) 0.352(3) 1.0778(11) 0.090(7) Uani 0.53 1 d . U P D 3
H20C H 0.713771 0.380395 1.115419 0.108 Uiso 0.53 1 calc R U P D 3
H20D H 0.685389 0.236422 1.079553 0.108 Uiso 0.53 1 calc R U P D 3
C17A C 0.6503(13) 0.450(6) 1.0422(11) 0.064(8) Uani 0.53 1 d . . P C 4
C21B C 0.7651(8) 0.240(3) 1.0608(11) 0.087(7) Uani 0.53 1 d . U P D 3
H21C H 0.753366 0.127892 1.066452 0.105 Uiso 0.53 1 calc R U P D 3
H21D H 0.781694 0.281975 1.097413 0.105 Uiso 0.53 1 calc R U P D 3
N2B N 0.7267(9) 0.360(3) 1.0348(13) 0.101(10) Uani 0.53 1 d . U P D 3
C22B C 0.7019(10) 0.267(4) 0.9864(12) 0.095(9) Uani 0.53 1 d . U P D 3
H22C H 0.673439 0.322681 0.970411 0.114 Uiso 0.53 1 calc R U P D 3
H22D H 0.695392 0.152859 0.997879 0.114 Uiso 0.53 1 calc R U P D 3


_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
O4A C14A 1.25(2) . ?
O4A Co1 2.110(16) 2_646 ?
O2B C1B 1.31(2) . ?
O2B Co1 2.152(14) 5_677 ?
N2A C20A 1.41(3) . ?
N2A C21A 1.44(3) . ?
N2A C22A 1.56(3) . ?
O5B C14B 1.289(18) . ?
O5B Co1 2.181(10) 6_565 ?
O1A C1AA 1.260(17) . ?
O1A Co1 2.148(11) . ?
C17B C16B 1.37(5) . ?
C17B C18B 1.40(6) . ?
C17B C20B 1.54(5) . ?
C22A C21A 1.43(3) 7_657 ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C14B O4B 1.19(2) . ?
C14B C11B 1.51(2) . ?
C11A C12A 1.37(2) . ?
C11A C10A 1.42(2) . ?
C11A C14A 1.51(2) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
O3A C8A 1.410(19) . ?
O3A C5A 1.419(19) . ?
O3B C4B 1.38(2) . ?
O3B C8B 1.41(2) . ?
C16A C15A 1.44(3) . ?
C16A C17A 1.45(6) . ?
C16A H16A 0.9300 . ?
C20A C17A 1.54(4) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C2A C7A 1.35(2) . ?
C2A C3A 1.38(2) . ?
C2A C1AA 1.536(19) . ?
C7B C2B 1.35(2) . ?
C7B C6B 1.38(2) . ?
C7B C1B 1.56(2) . ?
C7A C6A 1.40(2) . ?
C7A H7A 0.9300 . ?
C4A C5A 1.36(2) . ?
C4A C3A 1.39(2) . ?
C4A H4A 0.9300 . ?
C12B C11B 1.37(2) . ?
C12B C13B 1.41(2) . ?
C12B H12B 0.9300 . ?
C1B O1B 1.215(17) . ?
C11B C10B 1.39(2) . ?
C1AA O2A 1.21(2) . ?
C10A C9A 1.39(3) . ?
C10A H10A 0.9300 . ?
C19A C18A 1.37(2) . ?
C19A N1 1.432(18) . ?
C19A H19A 0.9300 . ?
C2B C3B 1.43(2) . ?
C2B H2B 0.9300 . ?
C6B C5B 1.38(2) . ?
C6B H6B 0.9300 . ?
C3A H3A 0.9300 . ?
C12A C13A 1.41(2) . ?
C12A H12A 0.9300 . ?
C10B C9B 1.37(2) . ?
C10B H10B 0.9300 . ?
C8B C13B 1.32(2) . ?
C8B C9B 1.37(2) . ?
C5A C6A 1.37(2) . ?
C8A C13A 1.36(3) . ?
C8A C9A 1.38(3) . ?
C13A H13A 0.9300 . ?
C13B H13B 0.9300 . ?
C15B C16B 1.35(2) . ?
C15B N1 1.434(19) . ?
C15B H15B 0.9300 . ?
C9A H9A 0.9300 . ?
C6A H6A 0.9300 . ?
C16B H16B 0.9300 . ?
C18A C17A 1.34(4) . ?
C18A H18A 0.9300 . ?
C3B C4B 1.36(3) . ?
C3B H3B 0.9300 . ?
C9B H9B 0.9300 . ?
C4B C5B 1.36(3) . ?
C5B H5B 0.9300 . ?
O4B Co1 1.926(16) 2_646 ?
O1B Co1 1.955(11) . ?
O5A C14A 1.253(17) . ?
O5A Co1 1.954(10) 6_565 ?
O2A Co1 1.919(14) 5_677 ?
Co1 N1 2.055(6) . ?
Co1 Co1 2.7261(19) 5_677 ?
C18B C19B 1.37(3) . ?
C18B H18B 0.9300 . ?
N1 C15A 1.19(4) . ?
N1 C19B 1.26(3) . ?
C19B H19B 0.9300 . ?
C15A H15A 0.9300 . ?
C20B N2B 1.52(4) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B N2B 1.52(3) . ?
C21B C22B 1.65(4) 7_657 ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
N2B C22B 1.44(4) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?

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
C1B O2B Co1 116.2(11) . 5_677 ?
C20A N2A C21A 113.3(19) . . ?
C20A N2A C22A 113.8(18) . . ?
C21A N2A C22A 106.0(18) . . ?
C14B O5B Co1 120.6(9) . 6_565 ?
C1AA O1A Co1 119.4(9) . . ?
C16B C17B C18B 116(3) . . ?
C16B C17B C20B 127(4) . . ?
C18B C17B C20B 116(4) . . ?
C21A C22A N2A 109.0(19) 7_657 . ?
C21A C22A H22A 109.9 7_657 . ?
N2A C22A H22A 109.9 . . ?
C21A C22A H22B 109.9 7_657 . ?
N2A C22A H22B 109.9 . . ?
H22A C22A H22B 108.3 . . ?
O4B C14B O5B 127.8(16) . . ?
O4B C14B C11B 119.1(15) . . ?
O5B C14B C11B 113.0(13) . . ?
C12A C11A C10A 121.9(15) . . ?
C12A C11A C14A 120.7(14) . . ?
C10A C11A C14A 117.1(14) . . ?
C22A C21A N2A 113(2) 7_657 . ?
C22A C21A H21A 109.1 7_657 . ?
N2A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 7_657 . ?
N2A C21A H21B 109.1 . . ?
H21A C21A H21B 107.8 . . ?
C8A O3A C5A 117.2(13) . . ?
C4B O3B C8B 117.3(14) . . ?
C15A C16A C17A 113(3) . . ?
C15A C16A H16A 123.3 . . ?
C17A C16A H16A 123.3 . . ?
N2A C20A C17A 109(2) . . ?
N2A C20A H20A 109.9 . . ?
C17A C20A H20A 109.9 . . ?
N2A C20A H20B 109.9 . . ?
C17A C20A H20B 109.9 . . ?
H20A C20A H20B 108.3 . . ?
C7A C2A C3A 120.2(15) . . ?
C7A C2A C1AA 120.0(13) . . ?
C3A C2A C1AA 119.8(13) . . ?
C2B C7B C6B 120.6(15) . . ?
C2B C7B C1B 119.4(14) . . ?
C6B C7B C1B 120.0(14) . . ?
C2A C7A C6A 120.5(15) . . ?
C2A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C5A C4A C3A 119.4(14) . . ?
C5A C4A H4A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C11B C12B C13B 119.3(16) . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B H12B 120.3 . . ?
O1B C1B O2B 130.4(15) . . ?
O1B C1B C7B 116.6(13) . . ?
O2B C1B C7B 113.0(13) . . ?
C12B C11B C10B 117.7(16) . . ?
C12B C11B C14B 119.7(14) . . ?
C10B C11B C14B 122.6(14) . . ?
O2A C1AA O1A 125.6(14) . . ?
O2A C1AA C2A 118.2(13) . . ?
O1A C1AA C2A 116.2(12) . . ?
C9A C10A C11A 115.6(18) . . ?
C9A C10A H10A 122.2 . . ?
C11A C10A H10A 122.2 . . ?
C18A C19A N1 120.4(14) . . ?
C18A C19A H19A 119.8 . . ?
N1 C19A H19A 119.8 . . ?
C7B C2B C3B 119.8(16) . . ?
C7B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C7B C6B C5B 119.6(17) . . ?
C7B C6B H6B 120.2 . . ?
C5B C6B H6B 120.2 . . ?
C2A C3A C4A 119.7(15) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C11A C12A C13A 120.7(15) . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A H12A 119.7 . . ?
C9B C10B C11B 123.0(16) . . ?
C9B C10B H10B 118.5 . . ?
C11B C10B H10B 118.5 . . ?
C13B C8B C9B 122.8(16) . . ?
C13B C8B O3B 115.3(16) . . ?
C9B C8B O3B 121.7(16) . . ?
C4A C5A C6A 121.5(15) . . ?
C4A C5A O3A 115.2(14) . . ?
C6A C5A O3A 123.2(15) . . ?
C13A C8A C9A 121.8(17) . . ?
C13A C8A O3A 118.9(19) . . ?
C9A C8A O3A 119.2(19) . . ?
C8A C13A C12A 117.7(17) . . ?
C8A C13A H13A 121.1 . . ?
C12A C13A H13A 121.1 . . ?
C8B C13B C12B 120.2(16) . . ?
C8B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C16B C15B N1 120.5(15) . . ?
C16B C15B H15B 119.8 . . ?
N1 C15B H15B 119.8 . . ?
C8A C9A C10A 122.1(19) . . ?
C8A C9A H9A 118.9 . . ?
C10A C9A H9A 118.9 . . ?
C5A C6A C7A 118.6(15) . . ?
C5A C6A H6A 120.7 . . ?
C7A C6A H6A 120.7 . . ?
C15B C16B C17B 121(2) . . ?
C15B C16B H16B 119.4 . . ?
C17B C16B H16B 119.4 . . ?
C17A C18A C19A 121(2) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A H18A 119.7 . . ?
C4B C3B C2B 118.5(18) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C10B C9B C8B 116.9(16) . . ?
C10B C9B H9B 121.6 . . ?
C8B C9B H9B 121.6 . . ?
C5B C4B C3B 120.7(16) . . ?
C5B C4B O3B 119.3(18) . . ?
C3B C4B O3B 119.9(19) . . ?
C4B C5B C6B 120.6(17) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C14B O4B Co1 125.1(14) . 2_646 ?
C1B O1B Co1 124.9(11) . . ?
O5A C14A O4A 124.5(15) . . ?
O5A C14A C11A 117.6(13) . . ?
O4A C14A C11A 117.7(14) . . ?
O4B Co1 O5A 154.9(5) 2_666 6_566 ?
O4B Co1 O1B 93.9(6) 2_666 . ?
O2A Co1 N1 93.1(5) 5_677 . ?
O4B Co1 N1 94.1(5) 2_666 . ?
O5A Co1 N1 97.4(4) 6_566 . ?
O1B Co1 N1 98.3(4) . . ?
O4B Co1 O4A 17.7(4) 2_666 2_666 ?
O1B Co1 O4A 110.3(5) . 2_666 ?
N1 Co1 O4A 97.7(4) . 2_666 ?
O2A Co1 O1A 164.3(5) 5_677 . ?
O5A Co1 O1A 87.6(5) 6_566 . ?
N1 Co1 O1A 102.3(4) . . ?
O4A Co1 O1A 84.4(5) 2_666 . ?
O4B Co1 O2B 91.9(5) 2_666 5_677 ?
O1B Co1 O2B 165.9(5) . 5_677 ?
N1 Co1 O2B 94.1(5) . 5_677 ?
O4B Co1 O5B 165.9(5) 2_666 6_566 ?
O1B Co1 O5B 87.6(5) . 6_566 ?
N1 Co1 O5B 99.6(4) . 6_566 ?
O2B Co1 O5B 83.7(5) 5_677 6_566 ?
O4B Co1 Co1 87.5(5) 2_666 5_677 ?
O1B Co1 Co1 84.8(3) . 5_677 ?
N1 Co1 Co1 176.4(3) . 5_677 ?
O2B Co1 Co1 82.6(4) 5_677 5_677 ?
O5B Co1 Co1 78.6(3) 6_566 5_677 ?
C19B C18B C17B 119(3) . . ?
C19B C18B H18B 120.7 . . ?
C17B C18B H18B 120.7 . . ?
C15A N1 C19A 116(2) . . ?
C19B N1 C15B 114.4(16) . . ?
C15A N1 Co1 125(2) . . ?
C19B N1 Co1 123.4(15) . . ?
C19A N1 Co1 117.1(7) . . ?
C15B N1 Co1 119.0(8) . . ?
N1 C19B C18B 126(2) . . ?
N1 C19B H19B 117.0 . . ?
C18B C19B H19B 117.0 . . ?
N1 C15A C16A 128(3) . . ?
N1 C15A H15A 116.0 . . ?
C16A C15A H15A 116.0 . . ?
N2B C20B C17B 114(2) . . ?
N2B C20B H20C 108.6 . . ?
C17B C20B H20C 108.6 . . ?
N2B C20B H20D 108.6 . . ?
C17B C20B H20D 108.6 . . ?
H20C C20B H20D 107.6 . . ?
C18A C17A C16A 119(3) . . ?
C18A C17A C20A 119(3) . . ?
C16A C17A C20A 120(3) . . ?
N2B C21B C22B 105(2) . 7_657 ?
N2B C21B H21C 110.8 . . ?
C22B C21B H21C 110.8 7_657 . ?
N2B C21B H21D 110.8 . . ?
C22B C21B H21D 110.8 7_657 . ?
H21C C21B H21D 108.9 . . ?
C22B N2B C20B 103(2) . . ?
C22B N2B C21B 103(2) . . ?
C20B N2B C21B 102(2) . . ?
N2B C22B H22C 110.5 . . ?
C21B C22B H22C 110.5 7_657 . ?
N2B C22B H22D 110.5 . . ?
C21B C22B H22D 110.5 7_657 . ?
H22C C22B H22D 108.7 . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_10bar
_database_code_depnum_ccdc_archive 'CCDC 1878701'
loop_
_audit_author_name
_audit_author_address
'Phumile Sikiti'
;Stellenbosch university 
South Africa
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C176 H144 Co8 N16 O40)'
_chemical_formula_sum            'C44 H36 Co2 N4 O10'
_chemical_formula_weight         898.63
_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'
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'

_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                   23.7632(11)
_cell_length_b                   9.8043(5)
_cell_length_c                   20.3897(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.360(2)
_cell_angle_gamma                90
_cell_volume                     4640.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0961 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.9255. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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                   'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2754
_reflns_number_total             4122
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+5.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C16(H16), C19(H19), C15(H15), C4(H4), C18(H18), C13(H13),
 C6(H6), C9(H9), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.04752(2) 0.08217(4) 0.01953(2) 0.04673(15) Uani 1 1 d . . . . .
O1 O 0.08556(10) -0.0727(2) 0.07782(12) 0.0647(7) Uani 1 1 d . . . . .
N2 N 0.24875(11) 0.6055(3) 0.00662(16) 0.0600(8) Uani 1 1 d . . . . .
N1 N 0.11712(12) 0.2106(2) 0.02766(15) 0.0494(7) Uani 1 1 d . . . . .
O3 O 0.16391(11) -0.6225(3) 0.23633(16) 0.0934(10) Uani 1 1 d . . . . .
C1 C 0.05812(16) -0.1840(3) 0.07706(18) 0.0532(9) Uani 1 1 d . . . . .
C2 C 0.08772(15) -0.2982(3) 0.11923(18) 0.0533(9) Uani 1 1 d . . . . .
C21 C 0.30061(14) 0.6771(3) -0.0021(2) 0.0720(12) Uani 1 1 d . . . . .
H21A H 0.322643 0.619192 -0.025900 0.086 Uiso 1 1 calc R . . . .
H21B H 0.324547 0.698871 0.041435 0.086 Uiso 1 1 calc R . . . .
C7 C 0.13731(17) -0.2794(4) 0.1669(2) 0.0695(11) Uani 1 1 d . . . . .
H7 H 0.154247 -0.193548 0.172724 0.083 Uiso 1 1 calc R . . . .
C3 C 0.06412(15) -0.4283(4) 0.10947(19) 0.0622(9) Uani 1 1 d . . . . .
H3 H 0.030968 -0.442510 0.076513 0.075 Uiso 1 1 calc R . . . .
C16 C 0.16678(16) 0.3868(4) -0.0171(2) 0.0716(11) Uani 1 1 d . . . . .
H16 H 0.167424 0.447159 -0.052096 0.086 Uiso 1 1 calc R . . . .
C19 C 0.16064(16) 0.2090(4) 0.0802(2) 0.0655(10) Uani 1 1 d . . . . .
H19 H 0.159326 0.147215 0.114478 0.079 Uiso 1 1 calc R . . . .
C17 C 0.21128(14) 0.3853(3) 0.0377(2) 0.0591(10) Uani 1 1 d . . . . .
C8 C 0.12944(16) -0.6874(4) 0.2747(2) 0.0738(12) Uani 1 1 d . . . . .
C5 C 0.13769(18) -0.5147(4) 0.1966(2) 0.0729(12) Uani 1 1 d . . . . .
C22 C 0.21625(16) 0.6938(3) 0.0412(2) 0.0711(12) Uani 1 1 d . . . . .
H22A H 0.239254 0.716239 0.085206 0.085 Uiso 1 1 calc R . . . .
H22B H 0.181866 0.646823 0.047504 0.085 Uiso 1 1 calc R . . . .
C15 C 0.12054(15) 0.2986(4) -0.0207(2) 0.0645(10) Uani 1 1 d . . . . .
H15 H 0.090763 0.301245 -0.058649 0.077 Uiso 1 1 calc R . . . .
C4 C 0.08920(17) -0.5360(4) 0.1480(2) 0.0727(12) Uani 1 1 d . . . . .
H4 H 0.073290 -0.622873 0.140942 0.087 Uiso 1 1 calc R . . . .
C20 C 0.26277(15) 0.4780(4) 0.0430(2) 0.0768(12) Uani 1 1 d . . . . .
H20A H 0.278419 0.498057 0.089912 0.092 Uiso 1 1 calc R . . . .
H20B H 0.292297 0.430883 0.025422 0.092 Uiso 1 1 calc R . . . .
C18 C 0.20775(16) 0.2933(4) 0.0873(2) 0.0712(11) Uani 1 1 d . . . . .
H18 H 0.237111 0.287974 0.125514 0.085 Uiso 1 1 calc R . . . .
C13 C 0.13894(17) -0.8231(4) 0.2868(2) 0.0785(12) Uani 1 1 d . . . . .
H13 H 0.165680 -0.869816 0.268001 0.094 Uiso 1 1 calc R . . . .
C6 C 0.16246(17) -0.3872(4) 0.2063(2) 0.0778(12) Uani 1 1 d . . . . .
H6 H 0.195772 -0.373695 0.239122 0.093 Uiso 1 1 calc R . . . .
C9 C 0.08994(19) -0.6182(4) 0.3014(2) 0.0912(15) Uani 1 1 d . . . . .
H9 H 0.084042 -0.525514 0.293096 0.109 Uiso 1 1 calc R . . . .
O2 O 0.00828(10) -0.2052(2) 0.04448(13) 0.0656(7) Uani 1 1 d . . . . .
C11 C 0.06798(14) -0.8225(3) 0.35474(18) 0.0548(9) Uani 1 1 d . . . . .
C10 C 0.05900(17) -0.6860(4) 0.3407(2) 0.0802(13) Uani 1 1 d . . . . .
H10 H 0.031499 -0.638998 0.358143 0.096 Uiso 1 1 calc R . . . .
C12 C 0.10849(16) -0.8898(4) 0.32720(19) 0.0713(11) Uani 1 1 d . . . . .
H12 H 0.115250 -0.982094 0.336191 0.086 Uiso 1 1 calc R . . . .
C14 C 0.03765(15) -0.8911(3) 0.40238(18) 0.0564(9) Uani 1 1 d . . . . .
O4 O 0.06303(10) -0.9897(2) 0.43545(12) 0.0640(7) Uani 1 1 d . . . . .
O5 O -0.01033(10) -0.8442(2) 0.40791(12) 0.0642(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.7497(8) 5 ?
Co1 O1 2.018(2) . ?
Co1 N1 2.057(2) . ?
Co1 O2 2.044(2) 5 ?
Co1 O4 2.041(2) 6_545 ?
Co1 O5 2.012(2) 2_565 ?
O1 C1 1.270(4) . ?
N2 C21 1.462(4) . ?
N2 C22 1.442(4) . ?
N2 C20 1.455(4) . ?
N1 C19 1.321(4) . ?
N1 C15 1.326(4) . ?
O3 C8 1.400(4) . ?
O3 C5 1.394(4) . ?
C1 C2 1.492(5) . ?
C1 O2 1.245(4) . ?
C2 C7 1.370(5) . ?
C2 C3 1.391(4) . ?
C21 C22 1.504(5) 7_565 ?
C7 C6 1.384(5) . ?
C3 C4 1.374(5) . ?
C16 C17 1.364(5) . ?
C16 C15 1.388(4) . ?
C19 C18 1.374(4) . ?
C17 C20 1.510(4) . ?
C17 C18 1.371(5) . ?
C8 C13 1.363(5) . ?
C8 C9 1.363(5) . ?
C5 C4 1.366(5) . ?
C5 C6 1.378(5) . ?
C13 C12 1.373(5) . ?
C9 C10 1.369(5) . ?
C11 C10 1.376(5) . ?
C11 C12 1.382(4) . ?
C11 C14 1.489(4) . ?
C14 O4 1.256(4) . ?
C14 O5 1.257(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
O1 Co1 Co1 88.08(7) . 5 ?
O1 Co1 N1 99.32(10) . . ?
O1 Co1 O2 165.39(9) . 5 ?
O1 Co1 O4 91.25(10) . 6_545 ?
N1 Co1 Co1 168.09(9) . 5 ?
O2 Co1 Co1 77.33(7) 5 5 ?
O2 Co1 N1 95.20(10) 5 . ?
O2 Co1 O4 86.28(10) 5 6_545 ?
O4 Co1 Co1 77.37(7) 6_545 5 ?
O4 Co1 N1 93.04(10) 6_545 . ?
O5 Co1 Co1 87.73(7) 2_565 5 ?
O5 Co1 O1 92.78(10) 2_565 . ?
O5 Co1 N1 101.13(10) 2_565 . ?
O5 Co1 O2 86.03(10) 2_565 5 ?
O5 Co1 O4 164.42(9) 2_565 6_545 ?
C1 O1 Co1 118.4(2) . . ?
C22 N2 C21 108.9(3) . . ?
C22 N2 C20 110.8(3) . . ?
C20 N2 C21 111.6(3) . . ?
C19 N1 Co1 122.3(2) . . ?
C19 N1 C15 116.7(3) . . ?
C15 N1 Co1 121.0(2) . . ?
C5 O3 C8 115.3(3) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 117.3(3) . . ?
C7 C2 C1 122.4(3) . . ?
C7 C2 C3 118.9(3) . . ?
C3 C2 C1 118.7(3) . . ?
N2 C21 C22 109.5(3) . 7_565 ?
C2 C7 C6 120.6(4) . . ?
C4 C3 C2 120.8(4) . . ?
C17 C16 C15 120.2(4) . . ?
N1 C19 C18 123.8(3) . . ?
C16 C17 C20 121.8(3) . . ?
C16 C17 C18 116.9(3) . . ?
C18 C17 C20 121.4(4) . . ?
C13 C8 O3 116.8(3) . . ?
C9 C8 O3 122.2(3) . . ?
C9 C8 C13 120.9(3) . . ?
C4 C5 O3 120.6(4) . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 O3 118.7(4) . . ?
N2 C22 C21 110.8(3) . 7_565 ?
N1 C15 C16 122.6(4) . . ?
C5 C4 C3 119.5(4) . . ?
N2 C20 C17 112.8(3) . . ?
C17 C18 C19 119.7(4) . . ?
C8 C13 C12 119.1(4) . . ?
C5 C6 C7 119.4(4) . . ?
C8 C9 C10 119.7(4) . . ?
C1 O2 Co1 130.9(2) . 5 ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C14 120.0(3) . . ?
C12 C11 C14 121.7(3) . . ?
C9 C10 C11 121.0(4) . . ?
C13 C12 C11 121.2(3) . . ?
O4 C14 C11 117.0(3) . . ?
O4 C14 O5 125.0(3) . . ?
O5 C14 C11 117.9(3) . . ?
C14 O4 Co1 129.8(2) . 6_546 ?
C14 O5 Co1 119.0(2) . 2_545 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cob1
_database_code_depnum_ccdc_archive 'CCDC 1878700'
loop_
_audit_author_name
_audit_author_address
'Phumile Sikiti'
;Stellenbosch university 
South Africa
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-05-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C176 H144 Co8 N16 O40)'
_chemical_formula_sum            'C44 H36 Co2 N4 O10'
_chemical_formula_weight         898.63
_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'
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'

_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                   23.7504(14)
_cell_length_b                   9.7971(6)
_cell_length_c                   20.3230(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.156(2)
_cell_angle_gamma                90
_cell_volume                     4585.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1115 before and 0.0753 after correction. The Ratio of minimum to maximum transmission is 0.8946. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2666
_reflns_number_total             4721
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+10.9556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C18(H18), C6(H6), C15(H15), C4(H4), C9(H9), C19(H19),
 C13(H13), C16(H16), C12(H12), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.04821(2) 0.58149(5) 0.02156(3) 0.04888(19) Uani 1 1 d . . . . .
O1 O 0.08817(13) 0.4266(3) 0.08017(16) 0.0652(8) Uani 1 1 d . . . . .
N2 N 0.24902(15) 1.1054(3) 0.0076(2) 0.0628(10) Uani 1 1 d . . . . .
N1 N 0.11755(15) 0.7105(3) 0.02951(18) 0.0508(8) Uani 1 1 d . . . . .
O3 O 0.16479(14) -0.1294(4) 0.23920(19) 0.0898(12) Uani 1 1 d . . . . .
C2 C 0.08940(19) 0.1983(4) 0.1199(2) 0.0527(11) Uani 1 1 d . . . . .
C1 C 0.0601(2) 0.3161(4) 0.0778(2) 0.0570(11) Uani 1 1 d . . . . .
C3 C 0.1403(2) 0.2152(5) 0.1694(3) 0.0677(13) Uani 1 1 d . . . . .
H3 H 0.157851 0.300631 0.175993 0.081 Uiso 1 1 calc R . . . .
C7 C 0.0651(2) 0.0698(4) 0.1090(2) 0.0613(11) Uani 1 1 d . . . . .
H7 H 0.031537 0.056798 0.074721 0.074 Uiso 1 1 calc R . . . .
C17 C 0.21247(19) 0.8855(4) 0.0392(3) 0.0611(12) Uani 1 1 d . . . . .
C18 C 0.1659(2) 0.8877(5) -0.0158(3) 0.0704(14) Uani 1 1 d . . . . .
H18 H 0.165287 0.948237 -0.051224 0.085 Uiso 1 1 calc R . . . .
C22 C 0.29994(19) 1.1766(4) -0.0041(3) 0.0755(15) Uani 1 1 d . . . . .
H22A H 0.320114 1.117872 -0.029230 0.091 Uiso 1 1 calc R . . . .
H22B H 0.326432 1.198385 0.039054 0.091 Uiso 1 1 calc R . . . .
C5 C 0.1392(2) -0.0197(5) 0.1985(3) 0.0699(14) Uani 1 1 d . . . . .
C8 C 0.1294(2) -0.1931(5) 0.2760(2) 0.0696(14) Uani 1 1 d . . . . .
C6 C 0.0900(2) -0.0399(5) 0.1483(3) 0.0690(14) Uani 1 1 d . . . . .
H6 H 0.073432 -0.126264 0.140622 0.083 Uiso 1 1 calc R . . . .
C15 C 0.1631(2) 0.7081(5) 0.0827(3) 0.0678(13) Uani 1 1 d . . . . .
H15 H 0.162865 0.645941 0.117207 0.081 Uiso 1 1 calc R . . . .
C4 C 0.1656(2) 0.1059(5) 0.2094(3) 0.0753(14) Uani 1 1 d . . . . .
H4 H 0.199753 0.117541 0.242953 0.090 Uiso 1 1 calc R . . . .
C21 C 0.2185(2) 1.1948(4) 0.0433(3) 0.0724(14) Uani 1 1 d . . . . .
H21A H 0.243561 1.217348 0.087297 0.087 Uiso 1 1 calc R . . . .
H21B H 0.184570 1.148228 0.050777 0.087 Uiso 1 1 calc R . . . .
C9 C 0.1366(2) -0.3297(5) 0.2865(3) 0.0778(15) Uani 1 1 d . . . . .
H9 H 0.162072 -0.378236 0.267096 0.093 Uiso 1 1 calc R . . . .
C19 C 0.1197(2) 0.7995(4) -0.0188(2) 0.0651(13) Uani 1 1 d . . . . .
H19 H 0.088608 0.803032 -0.056818 0.078 Uiso 1 1 calc R . . . .
C20 C 0.2642(2) 0.9780(5) 0.0442(3) 0.0800(16) Uani 1 1 d . . . . .
H20A H 0.281445 0.998019 0.091598 0.096 Uiso 1 1 calc R . . . .
H20B H 0.293053 0.930735 0.026176 0.096 Uiso 1 1 calc R . . . .
C13 C 0.0907(2) -0.1212(5) 0.3030(3) 0.0864(17) Uani 1 1 d . . . . .
H13 H 0.086175 -0.027715 0.295763 0.104 Uiso 1 1 calc R . . . .
C16 C 0.2105(2) 0.7924(5) 0.0895(3) 0.0764(15) Uani 1 1 d . . . . .
H16 H 0.241168 0.786596 0.127864 0.092 Uiso 1 1 calc R . . . .
O2 O 0.00960(14) 0.2946(3) 0.04297(16) 0.0668(8) Uani 1 1 d . . . . .
C11 C 0.06632(18) -0.3255(4) 0.3541(2) 0.0560(11) Uani 1 1 d . . . . .
C12 C 0.0589(2) -0.1890(5) 0.3409(3) 0.0739(14) Uani 1 1 d . . . . .
H12 H 0.031666 -0.141074 0.357793 0.089 Uiso 1 1 calc R . . . .
C10 C 0.1054(2) -0.3954(5) 0.3265(2) 0.0720(14) Uani 1 1 d . . . . .
H10 H 0.111005 -0.488345 0.334895 0.086 Uiso 1 1 calc R . . . .
C14 C 0.03563(19) -0.3933(4) 0.4014(2) 0.0563(11) Uani 1 1 d . . . . .
O4 O 0.06166(13) -0.4912(3) 0.43578(15) 0.0664(8) Uani 1 1 d . . . . .
O5 O -0.01247(13) -0.3457(3) 0.40506(15) 0.0662(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Co1 2.7533(11) 5_565 ?
Co1 O1 2.017(3) . ?
Co1 N1 2.051(3) . ?
Co1 O2 2.049(3) 5_565 ?
Co1 O4 2.048(3) 6 ?
Co1 O5 2.018(3) 2_565 ?
O1 C1 1.265(5) . ?
N2 C22 1.465(5) . ?
N2 C21 1.441(5) . ?
N2 C20 1.452(6) . ?
N1 C15 1.329(5) . ?
N1 C19 1.324(5) . ?
O3 C5 1.401(5) . ?
O3 C8 1.402(5) . ?
C2 C1 1.503(6) . ?
C2 C3 1.381(6) . ?
C2 C7 1.380(5) . ?
C1 O2 1.252(5) . ?
C3 C4 1.389(6) . ?
C7 C6 1.382(6) . ?
C17 C18 1.367(6) . ?
C17 C20 1.510(6) . ?
C17 C16 1.377(6) . ?
C18 C19 1.386(6) . ?
C22 C21 1.498(6) 7_575 ?
C5 C6 1.366(7) . ?
C5 C4 1.374(7) . ?
C8 C9 1.358(6) . ?
C8 C13 1.374(6) . ?
C15 C16 1.377(6) . ?
C9 C10 1.384(6) . ?
C13 C12 1.375(6) . ?
C11 C12 1.367(6) . ?
C11 C10 1.379(6) . ?
C11 C14 1.496(5) . ?
C14 O4 1.257(5) . ?
C14 O5 1.253(5) . ?

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 Co1 89.20(9) . 5_565 ?
O1 Co1 N1 99.47(13) . . ?
O1 Co1 O2 165.58(12) . 5_565 ?
O1 Co1 O4 91.65(12) . 6 ?
O1 Co1 O5 92.97(13) . 2_565 ?
N1 Co1 Co1 166.39(11) . 5_565 ?
O2 Co1 Co1 76.41(9) 5_565 5_565 ?
O2 Co1 N1 94.85(13) 5_565 . ?
O4 Co1 Co1 76.67(9) 6 5_565 ?
O4 Co1 N1 92.52(12) 6 . ?
O4 Co1 O2 86.04(13) 6 5_565 ?
O5 Co1 Co1 88.44(9) 2_565 5_565 ?
O5 Co1 N1 101.46(13) 2_565 . ?
O5 Co1 O2 85.77(13) 2_565 5_565 ?
O5 Co1 O4 164.34(12) 2_565 6 ?
C1 O1 Co1 116.9(3) . . ?
C21 N2 C22 109.2(3) . . ?
C21 N2 C20 110.9(4) . . ?
C20 N2 C22 112.4(4) . . ?
C15 N1 Co1 122.1(3) . . ?
C19 N1 Co1 121.6(3) . . ?
C19 N1 C15 116.3(4) . . ?
C5 O3 C8 115.3(3) . . ?
C3 C2 C1 121.6(4) . . ?
C7 C2 C1 119.5(4) . . ?
C7 C2 C3 118.9(4) . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 O1 126.1(4) . . ?
O2 C1 C2 116.0(4) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C7 C6 120.9(4) . . ?
C18 C17 C20 121.8(4) . . ?
C18 C17 C16 116.7(4) . . ?
C16 C17 C20 121.5(5) . . ?
C17 C18 C19 119.9(4) . . ?
N2 C22 C21 110.0(4) . 7_575 ?
C6 C5 O3 119.9(5) . . ?
C6 C5 C4 121.6(5) . . ?
C4 C5 O3 118.5(5) . . ?
C9 C8 O3 117.0(4) . . ?
C9 C8 C13 120.9(4) . . ?
C13 C8 O3 122.1(4) . . ?
C5 C6 C7 119.1(4) . . ?
N1 C15 C16 123.6(4) . . ?
C5 C4 C3 118.7(5) . . ?
N2 C21 C22 111.2(4) . 7_575 ?
C8 C9 C10 119.0(4) . . ?
N1 C19 C18 123.5(4) . . ?
N2 C20 C17 112.7(4) . . ?
C8 C13 C12 119.3(4) . . ?
C15 C16 C17 119.9(5) . . ?
C1 O2 Co1 131.3(3) . 5_565 ?
C12 C11 C10 118.3(4) . . ?
C12 C11 C14 120.0(4) . . ?
C10 C11 C14 121.5(4) . . ?
C11 C12 C13 121.3(4) . . ?
C11 C10 C9 121.2(4) . . ?
O4 C14 C11 116.5(4) . . ?
O5 C14 C11 117.9(4) . . ?
O5 C14 O4 125.6(4) . . ?
C14 O4 Co1 130.2(3) . 6_556 ?
C14 O5 Co1 117.9(3) . 2_545 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.550 0.066 0.250 403.3 14.4 ?
2 -0.425 -0.832 0.750 403.3 14.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
