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

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

data_C66H46Co3N8O13
_database_code_depnum_ccdc_archive 'CCDC 1818294'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H46 Co3 N8 O13'
_chemical_formula_sum            'C66 H46 Co3 N8 O13'
_chemical_formula_weight         1335.90

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.750(2)
_cell_length_b                   16.747(4)
_cell_length_c                   17.011(4)
_cell_angle_alpha                95.475(2)
_cell_angle_beta                 100.277(3)
_cell_angle_gamma                101.979(2)
_cell_volume                     2919.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8475
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.495

_exptl_crystal_description       column
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             1366
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.918
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            30552
_diffrn_reflns_av_unetI/netI     0.1456
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.574
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13057
_reflns_number_gt                7430
_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       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)] 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         13057
_refine_ls_number_parameters     802
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.910
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.69734(3) 0.75065(2) 0.20074(2) 0.02814(10) Uani 1 1 d . . . . .
Co2 Co 0.40820(3) 0.76176(2) 0.12552(2) 0.02890(10) Uani 1 1 d . . . . .
Co3 Co 0.61088(4) 0.75523(2) -0.31084(2) 0.03433(11) Uani 1 1 d . . . . .
O1 O 0.5336(2) 0.63469(13) 0.67086(13) 0.0476(6) Uani 1 1 d . . . . .
O2 O 0.4051(2) 0.69550(12) 0.59590(12) 0.0440(5) Uani 1 1 d . . . . .
O3 O 0.3390(2) 0.67566(13) 0.18747(12) 0.0470(6) Uani 1 1 d . . . . .
O4 O 0.5446(2) 0.68074(13) 0.24190(12) 0.0462(6) Uani 1 1 d . . . . .
O5 O -0.12200(18) 0.76768(12) 0.28916(12) 0.0405(5) Uani 1 1 d . . . . .
O6 O -0.13068(18) 0.82702(12) 0.17961(11) 0.0385(5) Uani 1 1 d . . . . .
O7 O 0.45894(17) 0.86107(12) 0.20801(11) 0.0367(5) Uani 1 1 d . . . . .
O8 O 0.66163(19) 0.85312(13) 0.25906(13) 0.0517(6) Uani 1 1 d . . . . .
O9 O 0.42052(18) 0.66567(12) 0.00982(12) 0.0405(5) Uani 1 1 d . . . . .
O10 O 0.57562(17) 0.76227(11) 0.08693(10) 0.0300(4) Uani 1 1 d . . . . .
O11 O 0.77636(19) 0.80439(13) -0.23455(12) 0.0446(5) Uani 1 1 d . . . . .
O12 O 0.9824(2) 0.86968(14) -0.22573(14) 0.0578(6) Uani 1 1 d . . . . .
N1 N 0.7337(2) 0.64245(14) 0.14782(13) 0.0314(6) Uani 1 1 d . . . . .
N2 N 0.8226(2) 0.55961(14) 0.07923(14) 0.0344(6) Uani 1 1 d . . . . .
N3 N 0.2765(2) 0.80165(15) 0.04812(13) 0.0338(6) Uani 1 1 d . . . . .
N4 N 0.1534(2) 0.88340(14) 0.00189(13) 0.0309(6) Uani 1 1 d . . . . .
N5 N 0.5126(2) 0.81519(15) -0.24243(14) 0.0369(6) Uani 1 1 d . . . . .
N6 N 0.4705(2) 0.89785(15) -0.14667(14) 0.0371(6) Uani 1 1 d . . . . .
N7 N 0.6748(2) 0.80011(14) -0.40681(13) 0.0354(6) Uani 1 1 d . . . . .
N8 N 0.8004(2) 0.87547(14) -0.47428(13) 0.0341(6) Uani 1 1 d . . . . .
C1 C 0.3314(3) 0.55123(18) 0.59690(18) 0.0357(7) Uani 1 1 d . . . . .
C2 C 0.2709(3) 0.51937(19) 0.51693(19) 0.0416(8) Uani 1 1 d . . . . .
C3 C 0.1784(3) 0.4453(2) 0.5016(2) 0.0617(11) Uani 1 1 d . . . . .
H3A H 0.137983 0.423546 0.448701 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1455(3) 0.4034(2) 0.5640(2) 0.0698(12) Uani 1 1 d . . . . .
H4A H 0.082905 0.354033 0.552634 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2038(3) 0.4338(2) 0.6416(2) 0.0570(10) Uani 1 1 d . . . . .
H5A H 0.181051 0.405646 0.683352 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2980(3) 0.5075(2) 0.65837(19) 0.0450(8) Uani 1 1 d . . . . .
H6A H 0.339136 0.527729 0.711534 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3095(3) 0.55823(18) 0.44703(17) 0.0369(7) Uani 1 1 d . . . . .
C8 C 0.2182(3) 0.5721(2) 0.38426(19) 0.0525(9) Uani 1 1 d . . . . .
H8A H 0.130779 0.559232 0.386980 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2543(3) 0.6045(2) 0.31782(18) 0.0472(9) Uani 1 1 d . . . . .
H9A H 0.191140 0.613477 0.276749 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3831(3) 0.62360(17) 0.31181(17) 0.0330(7) Uani 1 1 d . . . . .
C11 C 0.4756(3) 0.60991(17) 0.37378(17) 0.0364(7) Uani 1 1 d . . . . .
H11A H 0.562802 0.622023 0.370478 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4389(3) 0.57831(18) 0.44053(18) 0.0388(7) Uani 1 1 d . . . . .
H12A H 0.502379 0.570327 0.482002 0.047 Uiso 1 1 calc R U . . .
C13 C 0.4262(3) 0.66265(17) 0.24275(18) 0.0365(7) Uani 1 1 d . . . . .
C14 C 0.4281(3) 0.63233(19) 0.62054(18) 0.0379(7) Uani 1 1 d . . . . .
C15 C 0.4755(3) 0.97814(17) 0.34870(17) 0.0329(7) Uani 1 1 d . . . . .
C16 C 0.5812(3) 0.95658(17) 0.32173(17) 0.0316(7) Uani 1 1 d . . . . .
C17 C 0.7061(3) 1.00286(19) 0.35361(19) 0.0442(8) Uani 1 1 d . . . . .
H17A H 0.775910 0.987598 0.335913 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7288(3) 1.0708(2) 0.4108(2) 0.0532(9) Uani 1 1 d . . . . .
H18A H 0.812924 1.101883 0.430574 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6262(3) 1.0925(2) 0.43872(19) 0.0529(9) Uani 1 1 d . . . . .
H19A H 0.640594 1.138207 0.477652 0.064 Uiso 1 1 calc R U . . .
C20 C 0.5015(3) 1.04602(19) 0.40846(19) 0.0468(8) Uani 1 1 d . . . . .
H20A H 0.432934 1.060357 0.428509 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3384(3) 0.93278(18) 0.31866(16) 0.0311(7) Uani 1 1 d . . . . .
C22 C 0.2911(3) 0.85462(19) 0.33712(17) 0.0385(7) Uani 1 1 d . . . . .
H22A H 0.348262 0.827368 0.365011 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1604(3) 0.81653(18) 0.31479(18) 0.0380(7) Uani 1 1 d . . . . .
H23A H 0.130156 0.764938 0.329228 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0739(3) 0.85532(18) 0.27071(16) 0.0308(7) Uani 1 1 d . . . . .
C25 C 0.1211(3) 0.93331(18) 0.25206(16) 0.0333(7) Uani 1 1 d . . . . .
H25A H 0.064675 0.959968 0.222630 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2510(3) 0.97176(18) 0.27673(16) 0.0327(7) Uani 1 1 d . . . . .
H26A H 0.280393 1.024686 0.265027 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5647(3) 0.88442(17) 0.25811(17) 0.0318(7) Uani 1 1 d . . . . .
C28 C -0.0676(3) 0.81438(17) 0.24620(17) 0.0313(7) Uani 1 1 d . . . . .
C29 C 0.9375(3) 0.72473(19) -0.23014(17) 0.0372(7) Uani 1 1 d . . . . .
C30 C 1.0301(3) 0.7123(2) -0.2760(2) 0.0544(10) Uani 1 1 d . . . . .
H30A H 1.064067 0.753354 -0.304551 0.065 Uiso 1 1 calc R U . . .
C31 C 1.0705(4) 0.6399(3) -0.2788(2) 0.0705(12) Uani 1 1 d . . . . .
H31A H 1.131921 0.632206 -0.309226 0.085 Uiso 1 1 calc R U . . .
C32 C 1.0218(4) 0.5791(3) -0.2377(2) 0.0723(12) Uani 1 1 d . . . . .
H32A H 1.048312 0.529653 -0.240296 0.087 Uiso 1 1 calc R U . . .
C33 C 0.9317(4) 0.5923(2) -0.1916(2) 0.0629(11) Uani 1 1 d . . . . .
H33A H 0.899972 0.551058 -0.162524 0.075 Uiso 1 1 calc R U . . .
C34 C 0.8871(3) 0.66376(19) -0.18703(17) 0.0378(7) Uani 1 1 d . . . . .
C35 C 0.7951(3) 0.67420(18) -0.13361(17) 0.0350(7) Uani 1 1 d . . . . .
C36 C 0.6731(3) 0.6225(2) -0.1467(2) 0.0520(10) Uani 1 1 d . . . . .
H36A H 0.647667 0.579986 -0.189689 0.062 Uiso 1 1 calc R U . . .
C37 C 0.5876(3) 0.6335(2) -0.09577(19) 0.0520(10) Uani 1 1 d . . . . .
H37A H 0.505007 0.599021 -0.105884 0.062 Uiso 1 1 calc R U . . .
C38 C 0.6250(3) 0.69560(17) -0.03002(16) 0.0300(6) Uani 1 1 d . . . . .
C39 C 0.7457(3) 0.74771(18) -0.01836(17) 0.0380(7) Uani 1 1 d . . . . .
H39A H 0.771304 0.790410 0.024454 0.046 Uiso 1 1 calc R U . . .
C40 C 0.8291(3) 0.73759(19) -0.06909(18) 0.0443(8) Uani 1 1 d . . . . .
H40A H 0.910030 0.773863 -0.060135 0.053 Uiso 1 1 calc R U . . .
C41 C 0.8973(3) 0.8061(2) -0.22956(16) 0.0426(8) Uani 1 1 d . . . . .
C42 C 0.5344(3) 0.70622(17) 0.02421(17) 0.0293(6) Uani 1 1 d . . . . .
C43 C 0.6504(3) 0.56754(19) 0.1272(2) 0.0519(10) Uani 1 1 d . . . . .
H43A H 0.569304 0.553881 0.140898 0.062 Uiso 1 1 calc R U . . .
C44 C 0.7016(3) 0.5157(2) 0.0842(2) 0.0647(12) Uani 1 1 d . . . . .
H44A H 0.662986 0.461264 0.062348 0.078 Uiso 1 1 calc R U . . .
C45 C 0.8352(3) 0.63544(17) 0.11764(17) 0.0330(7) Uani 1 1 d . . . . .
H45A H 0.907957 0.678204 0.122309 0.040 Uiso 1 1 calc R U . . .
C46 C 0.9133(3) 0.52966(17) 0.03865(18) 0.0354(7) Uani 1 1 d . . . . .
C47 C 1.0416(3) 0.57072(19) 0.0555(2) 0.0505(10) Uani 1 1 d . . . . .
H47A H 1.069844 0.618250 0.092950 0.061 Uiso 1 1 calc R U . . .
C48 C 0.8710(3) 0.45917(19) -0.0164(2) 0.0479(9) Uani 1 1 d . . . . .
H48A H 0.784057 0.431535 -0.027410 0.057 Uiso 1 1 calc R U . . .
C49 C 0.2409(3) 0.78311(19) -0.03466(17) 0.0368(7) Uani 1 1 d . . . . .
H49A H 0.264464 0.742140 -0.065751 0.044 Uiso 1 1 calc R U . . .
C50 C 0.1663(3) 0.83401(18) -0.06352(17) 0.0362(7) Uani 1 1 d . . . . .
H50A H 0.130796 0.835142 -0.117307 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2216(3) 0.86185(18) 0.06791(17) 0.0360(7) Uani 1 1 d . . . . .
H51A H 0.228792 0.886313 0.120449 0.043 Uiso 1 1 calc R U . . .
C52 C 0.0757(3) 0.94300(17) 0.00089(16) 0.0311(7) Uani 1 1 d . . . . .
C53 C 0.0849(3) 0.99912(19) -0.05235(17) 0.0395(8) Uani 1 1 d . . . . .
H53A H 0.141446 0.998518 -0.087787 0.047 Uiso 1 1 calc R U . . .
C54 C -0.0088(3) 0.94260(19) 0.05313(17) 0.0381(7) Uani 1 1 d . . . . .
H54A H -0.015011 0.903766 0.088690 0.046 Uiso 1 1 calc R U . . .
C55 C 0.3857(3) 0.82283(19) -0.26284(18) 0.0454(8) Uani 1 1 d . . . . .
H55A H 0.327229 0.797101 -0.309953 0.055 Uiso 1 1 calc R U . . .
C56 C 0.3592(3) 0.8727(2) -0.20484(18) 0.0459(8) Uani 1 1 d . . . . .
H56A H 0.280488 0.887367 -0.204171 0.055 Uiso 1 1 calc R U . . .
C57 C 0.5602(3) 0.86132(18) -0.17254(17) 0.0382(7) Uani 1 1 d . . . . .
H57A H 0.644967 0.868189 -0.144158 0.046 Uiso 1 1 calc R U . . .
C58 C 0.4878(3) 0.95066(18) -0.07175(17) 0.0341(7) Uani 1 1 d . . . . .
C59 C 0.4305(3) 1.01718(19) -0.07000(17) 0.0396(7) Uani 1 1 d . . . . .
H59A H 0.383316 1.028705 -0.117232 0.048 Uiso 1 1 calc R U . . .
C60 C 0.5565(3) 0.93378(19) -0.00172(18) 0.0404(8) Uani 1 1 d . . . . .
H60A H 0.594624 0.888752 -0.002870 0.049 Uiso 1 1 calc R U . . .
C61 C 0.6216(3) 0.78099(19) -0.48807(18) 0.0460(8) Uani 1 1 d . . . . .
H61A H 0.544285 0.742741 -0.510431 0.055 Uiso 1 1 calc R U . . .
C62 C 0.6981(3) 0.82592(18) -0.53043(18) 0.0440(8) Uani 1 1 d . . . . .
H62A H 0.684628 0.823921 -0.586194 0.053 Uiso 1 1 calc R U . . .
C63 C 0.7815(3) 0.85666(18) -0.40164(16) 0.0345(7) Uani 1 1 d . . . . .
H63A H 0.837743 0.880962 -0.353250 0.041 Uiso 1 1 calc R U . . .
C64 C 0.9016(3) 0.93823(18) -0.48777(16) 0.0338(7) Uani 1 1 d . . . . .
C65 C 0.9656(3) 0.92441(18) -0.54950(17) 0.0408(8) Uani 1 1 d . . . . .
H65A H 0.942041 0.874295 -0.583165 0.049 Uiso 1 1 calc R U . . .
C66 C 0.9342(3) 1.01326(18) -0.43972(17) 0.0403(8) Uani 1 1 d . . . . .
H66A H 0.888552 1.022337 -0.399442 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.0399(19) . ?
Co1 O4 2.0800(19) . ?
Co1 N1 2.087(2) . ?
Co1 O6 2.1275(19) 1_655 ?
Co1 O5 2.182(2) 1_655 ?
Co1 O10 2.1845(19) . ?
Co1 C28 2.480(3) 1_655 ?
Co2 O3 1.966(2) . ?
Co2 O7 1.9843(18) . ?
Co2 N3 2.020(2) . ?
Co2 O10 2.0215(17) . ?
Co3 O11 1.973(2) . ?
Co3 O1 1.988(2) 1_554 ?
Co3 N7 2.030(2) . ?
Co3 N5 2.033(2) . ?
O1 C14 1.284(3) . ?
O2 C14 1.230(3) . ?
O3 C13 1.273(4) . ?
O4 C13 1.248(3) . ?
O5 C28 1.249(3) . ?
O6 C28 1.273(3) . ?
O7 C27 1.256(3) . ?
O8 C27 1.258(3) . ?
O9 C42 1.239(3) . ?
O10 C42 1.298(3) . ?
O11 C41 1.282(3) . ?
O12 C41 1.240(3) . ?
N1 C45 1.308(3) . ?
N1 C43 1.355(3) . ?
N2 C45 1.340(3) . ?
N2 C44 1.377(3) . ?
N2 C46 1.434(3) . ?
N3 C51 1.316(3) . ?
N3 C49 1.379(3) . ?
N4 C51 1.350(3) . ?
N4 C50 1.367(3) . ?
N4 C52 1.428(3) . ?
N5 C57 1.310(3) . ?
N5 C55 1.382(4) . ?
N6 C57 1.357(3) . ?
N6 C56 1.371(4) . ?
N6 C58 1.440(3) . ?
N7 C63 1.311(3) . ?
N7 C61 1.378(3) . ?
N8 C63 1.343(3) . ?
N8 C62 1.380(3) . ?
N8 C64 1.415(3) . ?
C1 C6 1.389(4) . ?
C1 C2 1.400(4) . ?
C1 C14 1.500(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.490(4) . ?
C3 C4 1.385(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.356(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.387(4) . ?
C7 C12 1.389(4) . ?
C8 C9 1.382(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.380(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(4) . ?
C10 C13 1.496(4) . ?
C11 C12 1.383(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C15 C20 1.397(4) . ?
C15 C16 1.398(4) . ?
C15 C21 1.484(4) . ?
C16 C17 1.388(4) . ?
C16 C27 1.502(4) . ?
C17 C18 1.375(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C26 1.386(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.394(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(4) . ?
C24 C28 1.498(4) . ?
C25 C26 1.381(4) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C29 C34 1.389(4) . ?
C29 C30 1.406(4) . ?
C29 C41 1.512(4) . ?
C30 C31 1.370(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.358(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.388(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.379(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.483(3) . ?
C35 C36 1.381(4) . ?
C35 C40 1.392(4) . ?
C36 C37 1.397(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.392(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.375(4) . ?
C38 C42 1.481(3) . ?
C39 C40 1.374(3) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C43 C44 1.346(4) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.372(4) . ?
C46 C48 1.375(4) . ?
C47 C48 1.390(3) 2_765 ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.355(4) . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.367(4) . ?
C52 C54 1.379(3) . ?
C53 C54 1.398(4) 2_575 ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.339(4) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C60 1.372(4) . ?
C58 C59 1.381(4) . ?
C59 C60 1.372(4) 2_675 ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.349(4) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 C66 1.374(4) . ?
C64 C65 1.381(3) . ?
C65 C66 1.386(4) 2_774 ?
C65 H65A 0.9300 . ?
C66 H66A 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
O8 Co1 O4 88.08(9) . . ?
O8 Co1 N1 176.35(10) . . ?
O4 Co1 N1 89.54(8) . . ?
O8 Co1 O6 87.91(8) . 1_655 ?
O4 Co1 O6 170.29(8) . 1_655 ?
N1 Co1 O6 94.01(8) . 1_655 ?
O8 Co1 O5 89.31(8) . 1_655 ?
O4 Co1 O5 110.02(8) . 1_655 ?
N1 Co1 O5 88.90(8) . 1_655 ?
O6 Co1 O5 61.09(7) 1_655 1_655 ?
O8 Co1 O10 92.64(8) . . ?
O4 Co1 O10 94.03(8) . . ?
N1 Co1 O10 90.28(8) . . ?
O6 Co1 O10 94.99(7) 1_655 . ?
O5 Co1 O10 155.93(7) 1_655 . ?
O8 Co1 C28 87.83(8) . 1_655 ?
O4 Co1 C28 140.05(10) . 1_655 ?
N1 Co1 C28 92.23(9) . 1_655 ?
O6 Co1 C28 30.87(8) 1_655 1_655 ?
O5 Co1 C28 30.23(8) 1_655 1_655 ?
O10 Co1 C28 125.85(9) . 1_655 ?
O3 Co2 O7 101.77(9) . . ?
O3 Co2 N3 116.56(9) . . ?
O7 Co2 N3 97.07(9) . . ?
O3 Co2 O10 120.52(9) . . ?
O7 Co2 O10 101.96(8) . . ?
N3 Co2 O10 113.45(8) . . ?
O11 Co3 O1 122.20(9) . 1_554 ?
O11 Co3 N7 93.99(9) . . ?
O1 Co3 N7 114.24(9) 1_554 . ?
O11 Co3 N5 91.04(9) . . ?
O1 Co3 N5 110.48(9) 1_554 . ?
N7 Co3 N5 122.64(10) . . ?
C14 O1 Co3 100.15(19) . 1_556 ?
C13 O3 Co2 112.44(19) . . ?
C13 O4 Co1 149.1(2) . . ?
C28 O5 Co1 88.20(18) . 1_455 ?
C28 O6 Co1 90.05(17) . 1_455 ?
C27 O7 Co2 126.26(18) . . ?
C27 O8 Co1 135.57(19) . . ?
C42 O10 Co2 100.51(16) . . ?
C42 O10 Co1 126.11(17) . . ?
Co2 O10 Co1 98.73(7) . . ?
C41 O11 Co3 137.88(19) . . ?
C45 N1 C43 105.3(2) . . ?
C45 N1 Co1 126.77(19) . . ?
C43 N1 Co1 127.33(19) . . ?
C45 N2 C44 105.9(2) . . ?
C45 N2 C46 127.9(2) . . ?
C44 N2 C46 126.2(2) . . ?
C51 N3 C49 106.0(2) . . ?
C51 N3 Co2 124.24(19) . . ?
C49 N3 Co2 129.07(19) . . ?
C51 N4 C50 107.2(2) . . ?
C51 N4 C52 126.4(2) . . ?
C50 N4 C52 126.3(2) . . ?
C57 N5 C55 105.2(2) . . ?
C57 N5 Co3 126.9(2) . . ?
C55 N5 Co3 127.6(2) . . ?
C57 N6 C56 106.5(2) . . ?
C57 N6 C58 126.8(3) . . ?
C56 N6 C58 126.7(2) . . ?
C63 N7 C61 105.2(2) . . ?
C63 N7 Co3 124.49(19) . . ?
C61 N7 Co3 130.3(2) . . ?
C63 N8 C62 106.5(2) . . ?
C63 N8 C64 125.3(2) . . ?
C62 N8 C64 128.1(2) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 C14 117.6(3) . . ?
C2 C1 C14 123.3(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C7 118.4(3) . . ?
C1 C2 C7 122.5(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C12 117.4(3) . . ?
C8 C7 C2 121.8(3) . . ?
C12 C7 C2 120.8(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 C13 122.0(3) . . ?
C11 C10 C13 119.2(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C7 121.5(3) . . ?
C11 C12 H12A 119.3 . . ?
C7 C12 H12A 119.3 . . ?
O4 C13 O3 123.3(3) . . ?
O4 C13 C10 119.0(3) . . ?
O3 C13 C10 117.7(3) . . ?
O2 C14 O1 120.7(3) . . ?
O2 C14 C1 121.4(3) . . ?
O1 C14 C1 117.7(3) . . ?
C20 C15 C16 117.6(3) . . ?
C20 C15 C21 118.3(2) . . ?
C16 C15 C21 124.1(2) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 C27 117.9(3) . . ?
C15 C16 C27 122.2(2) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C19 C20 C15 122.0(3) . . ?
C19 C20 H20A 119.0 . . ?
C15 C20 H20A 119.0 . . ?
C26 C21 C22 118.1(3) . . ?
C26 C21 C15 119.5(3) . . ?
C22 C21 C15 122.2(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 C28 120.9(3) . . ?
C23 C24 C28 120.4(3) . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26A 119.4 . . ?
C21 C26 H26A 119.4 . . ?
O7 C27 O8 125.3(3) . . ?
O7 C27 C16 118.9(2) . . ?
O8 C27 C16 115.8(2) . . ?
O5 C28 O6 120.6(3) . . ?
O5 C28 C24 121.0(3) . . ?
O6 C28 C24 118.4(3) . . ?
O5 C28 Co1 61.58(15) . 1_455 ?
O6 C28 Co1 59.08(14) . 1_455 ?
C24 C28 Co1 177.4(2) . 1_455 ?
C34 C29 C30 120.1(3) . . ?
C34 C29 C41 122.4(3) . . ?
C30 C29 C41 117.5(3) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C31 C32 C33 118.7(4) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C34 C33 C32 122.9(3) . . ?
C34 C33 H33A 118.5 . . ?
C32 C33 H33A 118.5 . . ?
C33 C34 C29 117.3(3) . . ?
C33 C34 C35 119.4(3) . . ?
C29 C34 C35 123.2(3) . . ?
C36 C35 C40 118.1(2) . . ?
C36 C35 C34 121.4(3) . . ?
C40 C35 C34 120.6(3) . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C39 C38 C37 118.5(2) . . ?
C39 C38 C42 121.3(2) . . ?
C37 C38 C42 120.2(2) . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C35 121.4(3) . . ?
C39 C40 H40A 119.3 . . ?
C35 C40 H40A 119.3 . . ?
O12 C41 O11 124.3(3) . . ?
O12 C41 C29 118.3(3) . . ?
O11 C41 C29 117.4(3) . . ?
O9 C42 O10 119.7(2) . . ?
O9 C42 C38 122.2(2) . . ?
O10 C42 C38 118.1(2) . . ?
C44 C43 N1 110.4(3) . . ?
C44 C43 H43A 124.8 . . ?
N1 C43 H43A 124.8 . . ?
C43 C44 N2 106.1(3) . . ?
C43 C44 H44A 127.0 . . ?
N2 C44 H44A 127.0 . . ?
N1 C45 N2 112.3(2) . . ?
N1 C45 H45A 123.8 . . ?
N2 C45 H45A 123.8 . . ?
C47 C46 C48 120.5(2) . . ?
C47 C46 N2 120.0(3) . . ?
C48 C46 N2 119.5(3) . . ?
C46 C47 C48 119.6(3) . 2_765 ?
C46 C47 H47A 120.2 . . ?
C48 C47 H47A 120.2 2_765 . ?
C46 C48 C47 119.9(3) . 2_765 ?
C46 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 2_765 . ?
C50 C49 N3 109.2(2) . . ?
C50 C49 H49A 125.4 . . ?
N3 C49 H49A 125.4 . . ?
C49 C50 N4 106.6(2) . . ?
C49 C50 H50A 126.7 . . ?
N4 C50 H50A 126.7 . . ?
N3 C51 N4 111.1(3) . . ?
N3 C51 H51A 124.5 . . ?
N4 C51 H51A 124.5 . . ?
C53 C52 C54 120.9(3) . . ?
C53 C52 N4 119.7(2) . . ?
C54 C52 N4 119.5(3) . . ?
C52 C53 C54 119.5(3) . 2_575 ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 2_575 . ?
C52 C54 C53 119.6(3) . 2_575 ?
C52 C54 H54A 120.2 . . ?
C53 C54 H54A 120.2 2_575 . ?
C56 C55 N5 110.1(3) . . ?
C56 C55 H55A 125.0 . . ?
N5 C55 H55A 125.0 . . ?
C55 C56 N6 106.6(3) . . ?
C55 C56 H56A 126.7 . . ?
N6 C56 H56A 126.7 . . ?
N5 C57 N6 111.6(3) . . ?
N5 C57 H57A 124.2 . . ?
N6 C57 H57A 124.2 . . ?
C60 C58 C59 119.8(3) . . ?
C60 C58 N6 120.6(3) . . ?
C59 C58 N6 119.5(3) . . ?
C60 C59 C58 119.7(3) 2_675 . ?
C60 C59 H59A 120.1 2_675 . ?
C58 C59 H59A 120.1 . . ?
C58 C60 C59 120.5(3) . 2_675 ?
C58 C60 H60A 119.7 . . ?
C59 C60 H60A 119.7 2_675 . ?
C62 C61 N7 110.0(3) . . ?
C62 C61 H61A 125.0 . . ?
N7 C61 H61A 125.0 . . ?
C61 C62 N8 106.1(3) . . ?
C61 C62 H62A 126.9 . . ?
N8 C62 H62A 126.9 . . ?
N7 C63 N8 112.2(3) . . ?
N7 C63 H63A 123.9 . . ?
N8 C63 H63A 123.9 . . ?
C66 C64 C65 120.4(3) . . ?
C66 C64 N8 119.4(2) . . ?
C65 C64 N8 120.1(3) . . ?
C64 C65 C66 118.7(3) . 2_774 ?
C64 C65 H65A 120.7 . . ?
C66 C65 H65A 120.7 2_774 . ?
C64 C66 C65 120.9(3) . 2_774 ?
C64 C66 H66A 119.6 . . ?
C65 C66 H66A 119.6 2_774 . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.080


_vrf_plat910                     
;
Problem:Test for missing reflections below Theta(Min)
Response: Beamstop Theta(min) limit set too high.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_C27H20Co2N4O8
_database_code_depnum_ccdc_archive 'CCDC 1818297'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H20 Co2 N4 O8'
_chemical_formula_sum            'C27 H20 Co2 N4 O8'
_chemical_formula_weight         646.33

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

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

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

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

_cell_length_a                   15.8312(12)
_cell_length_b                   11.1386(8)
_cell_length_c                   27.232(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.996(5)
_cell_angle_gamma                90
_cell_volume                     4729.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10855
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.499


_exptl_crystal_description       column
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            33494
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10657
_reflns_number_gt                7601
_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       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0500P)²] 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         10657
_refine_ls_number_parameters     361
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.05261(2) 0.02152(3) 0.05557(2) 0.02907(11) Uani 1 1 d . . . . .
Co2 Co -0.09662(2) -0.16241(3) 0.04989(2) 0.03426(11) Uani 1 1 d . . . . .
O1 O 0.04940(12) -0.16594(14) 0.06388(6) 0.0354(4) Uani 1 1 d . . . . .
O2 O 0.14818(14) -0.24160(16) 0.02231(8) 0.0533(5) Uani 1 1 d . . . . .
O3 O 0.09284(12) -0.69816(15) -0.00384(6) 0.0378(4) Uani 1 1 d . . . . .
O4 O 0.03917(12) -0.79261(15) 0.05631(6) 0.0411(5) Uani 1 1 d . . . . .
O5 O 0.08559(14) -0.61954(18) 0.37858(6) 0.0524(5) Uani 1 1 d . . . . .
O6 O -0.01363(12) -0.47273(15) 0.37362(6) 0.0408(5) Uani 1 1 d . . . . .
O7 O -0.07458(11) -0.00843(13) 0.01793(6) 0.0310(4) Uani 1 1 d D . . . .
H7 H -0.114673 0.055635 0.022913 0.037 Uiso 1 1 calc DR U . . .
N1 N -0.22902(16) -0.1751(2) 0.03925(9) 0.0499(6) Uani 1 1 d . . . . .
N2 N -0.36689(18) -0.1510(3) 0.04339(12) 0.0687(8) Uani 1 1 d . . . . .
N3 N -0.67515(17) 0.0269(3) 0.09052(11) 0.0684(9) Uani 1 1 d . . . . .
N4 N -0.81568(15) 0.0430(2) 0.08543(9) 0.0482(6) Uani 1 1 d . . . . .
C1 C -0.2785(2) -0.2565(4) 0.00796(14) 0.0827(13) Uani 1 1 d . . . . .
H1A H -0.256509 -0.313083 -0.011593 0.099 Uiso 1 1 calc R U . . .
C2 C -0.3622(2) -0.2427(4) 0.00970(17) 0.0985(16) Uani 1 1 d . . . . .
H2A H -0.407760 -0.285973 -0.008093 0.118 Uiso 1 1 calc R U . . .
C3 C -0.2848(2) -0.1140(3) 0.05979(12) 0.0578(9) Uani 1 1 d . . . . .
H3A H -0.269975 -0.052644 0.082839 0.069 Uiso 1 1 calc R U . . .
C4 C -0.4431(2) -0.1037(3) 0.05761(15) 0.0689(10) Uani 1 1 d . . . . .
C5 C -0.5144(3) -0.1744(4) 0.0524(2) 0.1152(17) Uani 1 1 d . U . . .
H5A H -0.512400 -0.252300 0.040418 0.138 Uiso 1 1 calc R U . . .
C6 C -0.5896(3) -0.1311(4) 0.0649(2) 0.1096(17) Uani 1 1 d . U . . .
H6A H -0.637107 -0.181350 0.062291 0.131 Uiso 1 1 calc R U . . .
C7 C -0.5955(2) -0.0195(3) 0.08056(15) 0.0676(10) Uani 1 1 d . . . . .
C8 C -0.5255(3) 0.0536(4) 0.08469(18) 0.1025(16) Uani 1 1 d . U . . .
H8A H -0.528936 0.132501 0.095356 0.123 Uiso 1 1 calc R U . . .
C9 C -0.4481(3) 0.0100(4) 0.07285(19) 0.0997(16) Uani 1 1 d . U . . .
H9A H -0.400433 0.060049 0.075603 0.120 Uiso 1 1 calc R U . . .
C10 C -0.6886(3) 0.1207(4) 0.12194(17) 0.1027(16) Uani 1 1 d . U . . .
H10A H -0.647030 0.167255 0.141521 0.123 Uiso 1 1 calc R U . . .
C11 C -0.7757(2) 0.1304(4) 0.11814(16) 0.0917(15) Uani 1 1 d . . . . .
H11A H -0.803796 0.186531 0.134776 0.110 Uiso 1 1 calc R U . . .
C12 C -0.7530(2) -0.0143(3) 0.06976(12) 0.0514(8) Uani 1 1 d . . . . .
H12A H -0.761557 -0.076798 0.046771 0.062 Uiso 1 1 calc R U . . .
C13 C 0.07203(16) -0.5883(2) 0.06763(8) 0.0324(6) Uani 1 1 d . . . . .
C14 C 0.08692(16) -0.4773(2) 0.04689(8) 0.0295(5) Uani 1 1 d . . . . .
H14A H 0.099135 -0.473501 0.014726 0.035 Uiso 1 1 calc R U . . .
C15 C 0.08357(16) -0.3725(2) 0.07411(9) 0.0305(5) Uani 1 1 d . . . . .
C16 C 0.06954(18) -0.3802(2) 0.12311(9) 0.0367(6) Uani 1 1 d . . . . .
H16A H 0.065710 -0.309911 0.141050 0.044 Uiso 1 1 calc R U . . .
C17 C 0.06115(19) -0.4896(2) 0.14576(9) 0.0369(6) Uani 1 1 d . . . . .
C18 C 0.06018(18) -0.5937(2) 0.11693(9) 0.0378(6) Uani 1 1 d . . . . .
H18A H 0.051459 -0.667726 0.131012 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0538(2) -0.4998(2) 0.19962(9) 0.0415(7) Uani 1 1 d . . . . .
C20 C 0.0071(2) -0.4176(3) 0.22303(10) 0.0549(9) Uani 1 1 d . . . . .
H20A H -0.019992 -0.353421 0.204905 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0006(2) -0.4304(3) 0.27281(10) 0.0547(8) Uani 1 1 d . . . . .
H21A H -0.032306 -0.376239 0.287408 0.066 Uiso 1 1 calc R U . . .
C22 C 0.04273(18) -0.5234(2) 0.30126(9) 0.0384(6) Uani 1 1 d . . . . .
C23 C 0.09030(19) -0.6035(2) 0.27820(9) 0.0444(7) Uani 1 1 d . . . . .
H23A H 0.118900 -0.666050 0.296696 0.053 Uiso 1 1 calc R U . . .
C24 C 0.0962(2) -0.5926(2) 0.22855(9) 0.0474(8) Uani 1 1 d . . . . .
H24A H 0.128632 -0.647589 0.214083 0.057 Uiso 1 1 calc R U . . .
C25 C 0.09547(18) -0.2518(2) 0.05115(9) 0.0346(6) Uani 1 1 d . . . . .
C26 C 0.06781(17) -0.7020(2) 0.03817(9) 0.0331(6) Uani 1 1 d . . . . .
C27 C 0.03704(19) -0.5385(2) 0.35540(9) 0.0378(6) 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 O4 2.0817(17) 1_565 ?
Co1 O7 2.0953(16) 3 ?
Co1 O1 2.1018(16) . ?
Co1 N4 2.116(2) 1_655 ?
Co1 O7 2.1213(18) . ?
Co1 O6 2.1251(17) 2 ?
Co2 O7 1.9815(15) . ?
Co2 O5 1.9836(18) 2 ?
Co2 O3 2.0034(16) 3_545 ?
Co2 N1 2.070(2) . ?
Co2 O1 2.2771(18) . ?
O1 C25 1.286(3) . ?
O2 C25 1.246(3) . ?
O3 C26 1.275(3) . ?
O4 C26 1.243(3) . ?
O5 C27 1.279(3) . ?
O6 C27 1.251(3) . ?
O7 H7 0.9800 . ?
N1 C3 1.314(4) . ?
N1 C1 1.389(4) . ?
N2 C3 1.362(4) . ?
N2 C2 1.384(4) . ?
N2 C4 1.430(4) . ?
N3 C12 1.345(4) . ?
N3 C10 1.390(4) . ?
N3 C7 1.432(4) . ?
N4 C12 1.311(4) . ?
N4 C11 1.395(4) . ?
C1 C2 1.344(5) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C9 1.339(5) . ?
C4 C5 1.364(5) . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.322(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.364(5) . ?
C8 C9 1.407(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.368(5) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.389(3) . ?
C13 C14 1.396(3) . ?
C13 C26 1.495(3) . ?
C14 C15 1.388(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.393(3) . ?
C15 C25 1.509(3) . ?
C16 C17 1.383(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.399(3) . ?
C17 C19 1.496(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(4) . ?
C19 C24 1.399(4) . ?
C20 C21 1.384(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.392(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.387(3) . ?
C22 C27 1.502(3) . ?
C23 C24 1.376(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 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
O4 Co1 O7 96.47(6) 1_565 3 ?
O4 Co1 O1 169.29(7) 1_565 . ?
O7 Co1 O1 92.56(6) 3 . ?
O4 Co1 N4 88.83(9) 1_565 1_655 ?
O7 Co1 N4 93.38(8) 3 1_655 ?
O1 Co1 N4 96.40(8) . 1_655 ?
O4 Co1 O7 94.08(7) 1_565 . ?
O7 Co1 O7 80.13(7) 3 . ?
O1 Co1 O7 81.78(6) . . ?
N4 Co1 O7 173.14(8) 1_655 . ?
O4 Co1 O6 85.13(7) 1_565 2 ?
O7 Co1 O6 172.47(7) 3 2 ?
O1 Co1 O6 85.19(6) . 2 ?
N4 Co1 O6 94.01(8) 1_655 2 ?
O7 Co1 O6 92.43(7) . 2 ?
O7 Co2 O5 103.33(8) . 2 ?
O7 Co2 O3 111.68(7) . 3_545 ?
O5 Co2 O3 142.58(8) 2 3_545 ?
O7 Co2 N1 104.41(9) . . ?
O5 Co2 N1 93.91(9) 2 . ?
O3 Co2 N1 89.95(8) 3_545 . ?
O7 Co2 O1 80.64(6) . . ?
O5 Co2 O1 85.76(8) 2 . ?
O3 Co2 O1 87.22(7) 3_545 . ?
N1 Co2 O1 174.86(8) . . ?
C25 O1 Co1 133.17(16) . . ?
C25 O1 Co2 125.07(16) . . ?
Co1 O1 Co2 90.44(6) . . ?
C26 O3 Co2 125.67(15) . 3_545 ?
C26 O4 Co1 139.32(17) . 1_545 ?
C27 O5 Co2 126.71(16) . 2_545 ?
C27 O6 Co1 130.51(17) . 2_545 ?
Co2 O7 Co1 115.49(7) . 3 ?
Co2 O7 Co1 98.55(7) . . ?
Co1 O7 Co1 99.88(7) 3 . ?
Co2 O7 H7 113.7 . . ?
Co1 O7 H7 113.7 3 . ?
Co1 O7 H7 113.7 . . ?
C3 N1 C1 104.5(3) . . ?
C3 N1 Co2 130.1(2) . . ?
C1 N1 Co2 125.4(2) . . ?
C3 N2 C2 106.4(3) . . ?
C3 N2 C4 127.0(3) . . ?
C2 N2 C4 126.6(3) . . ?
C12 N3 C10 106.7(3) . . ?
C12 N3 C7 124.8(3) . . ?
C10 N3 C7 128.5(3) . . ?
C12 N4 C11 105.2(3) . . ?
C12 N4 Co1 124.8(2) . 1_455 ?
C11 N4 Co1 129.2(2) . 1_455 ?
C2 C1 N1 111.0(3) . . ?
C2 C1 H1A 124.5 . . ?
N1 C1 H1A 124.5 . . ?
C1 C2 N2 105.9(3) . . ?
C1 C2 H2A 127.0 . . ?
N2 C2 H2A 127.0 . . ?
N1 C3 N2 112.2(3) . . ?
N1 C3 H3A 123.9 . . ?
N2 C3 H3A 123.9 . . ?
C9 C4 C5 119.1(4) . . ?
C9 C4 N2 122.0(3) . . ?
C5 C4 N2 118.8(3) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 N3 120.9(3) . . ?
C8 C7 N3 119.9(3) . . ?
C7 C8 C9 120.2(4) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C4 C9 C8 119.9(4) . . ?
C4 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 N3 105.8(3) . . ?
C11 C10 H10A 127.1 . . ?
N3 C10 H10A 127.1 . . ?
C10 C11 N4 109.5(3) . . ?
C10 C11 H11A 125.3 . . ?
N4 C11 H11A 125.3 . . ?
N4 C12 N3 112.8(3) . . ?
N4 C12 H12A 123.6 . . ?
N3 C12 H12A 123.6 . . ?
C18 C13 C14 119.4(2) . . ?
C18 C13 C26 118.7(2) . . ?
C14 C13 C26 121.9(2) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.2(2) . . ?
C14 C15 C25 120.6(2) . . ?
C16 C15 C25 120.2(2) . . ?
C17 C16 C15 121.6(2) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 118.2(2) . . ?
C16 C17 C19 122.3(2) . . ?
C18 C17 C19 119.5(2) . . ?
C13 C18 C17 121.1(2) . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C24 117.8(2) . . ?
C20 C19 C17 122.3(2) . . ?
C24 C19 C17 119.8(2) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C27 120.1(2) . . ?
C21 C22 C27 121.7(2) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C19 120.7(2) . . ?
C23 C24 H24A 119.6 . . ?
C19 C24 H24A 119.6 . . ?
O2 C25 O1 125.1(2) . . ?
O2 C25 C15 119.2(2) . . ?
O1 C25 C15 115.7(2) . . ?
O4 C26 O3 125.2(2) . . ?
O4 C26 C13 117.4(2) . . ?
O3 C26 C13 117.4(2) . . ?
O6 C27 O5 126.1(2) . . ?
O6 C27 C22 118.4(2) . . ?
O5 C27 C22 115.5(2) . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.065



####################################################################### 
# 
# 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_C80H62Co5N8O22
_database_code_depnum_ccdc_archive 'CCDC 1818296'
loop_
_audit_author_name
_audit_author_address
'Mingxing Yang'
;College of Chemistry and Materials Science, Fujian Normal University
China
;
_audit_update_record             
;
2019-07-14 deposited with the CCDC.	2019-08-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H62 Co5 N8 O22'
_chemical_formula_sum            'C80 H62 Co5 N8 O22'
_chemical_formula_weight         1782.02

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.560(3)
_cell_length_b                   13.891(3)
_cell_length_c                   14.765(4)
_cell_angle_alpha                93.156(2)
_cell_angle_beta                 107.051(3)
_cell_angle_gamma                96.782(4)
_cell_volume                     2240.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6391
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.489

_exptl_crystal_description       column
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             909
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.976
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            21328
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.177
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10125
_reflns_number_gt                6351
_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       '(CrystalClear; Rigaku, 2002)'
_computing_cell_refinement       '(CrystalClear; Rigaku, 2002)'
_computing_data_reduction        '(CrystalClear; Rigaku, 2002)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10125
_refine_ls_number_parameters     520
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.000000 0.000000 0.02738(12) Uani 1 2 d S . P . .
Co2 Co 0.43206(3) 0.19768(2) 0.07355(2) 0.02632(10) Uani 1 1 d . . . . .
Co3 Co 0.70813(3) 0.21037(2) 0.02860(3) 0.03360(11) Uani 1 1 d . . . . .
O1 O 1.16607(17) -0.12067(15) -0.05893(15) 0.0499(5) Uani 1 1 d . . . . .
O2 O 1.1505(2) -0.17362(17) -0.20523(17) 0.0712(7) Uani 1 1 d . . . . .
O3 O 0.69912(18) 0.23302(13) -0.10261(13) 0.0439(5) Uani 1 1 d . . . . .
O4 O 0.69000(18) 0.08485(13) -0.17476(13) 0.0423(5) Uani 1 1 d . . . . .
O5 O 0.57444(17) -0.05296(12) 0.12474(12) 0.0389(5) Uani 1 1 d . . . . .
O6 O 0.63141(17) -0.18931(12) 0.07517(11) 0.0349(4) Uani 1 1 d . . . . .
O7 O 0.52093(17) -0.66060(12) 0.08476(13) 0.0387(5) Uani 1 1 d . . . . .
O8 O 0.71198(19) -0.65504(13) 0.07627(15) 0.0485(5) Uani 1 1 d . . . . .
O9 O 0.34707(16) 0.03353(12) 0.05290(13) 0.0311(4) Uani 1 1 d D . . . .
H9B H 0.2766(12) 0.0241(19) 0.0181(15) 0.047 Uiso 1 1 d D U . . .
H9C H 0.358(2) 0.0017(17) 0.1010(12) 0.047 Uiso 1 1 d D U . . .
O10 O 0.58215(15) 0.13324(11) 0.06901(12) 0.0278(4) Uani 1 1 d D . . . .
H10 H 0.623(2) 0.1232(18) 0.1209(10) 0.033 Uiso 1 1 d D U . . .
N1 N 0.27052(19) 0.24665(15) 0.07473(16) 0.0347(5) Uani 1 1 d . . . . .
N2 N 0.1294(2) 0.34295(16) 0.05149(18) 0.0430(6) Uani 1 1 d . . . . .
N3 N 0.5234(2) 0.12541(17) 0.36205(16) 0.0501(7) Uani 1 1 d . . . . .
N4 N 0.4918(2) 0.18619(15) 0.22359(15) 0.0374(6) Uani 1 1 d . . . . .
C1 C 1.0443(3) -0.0420(2) -0.1832(2) 0.0399(7) Uani 1 1 d . . . . .
C2 C 1.0326(3) 0.0321(2) -0.1209(2) 0.0483(8) Uani 1 1 d . . . . .
H2A H 1.072555 0.032486 -0.054659 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9646(3) 0.1049(2) -0.1528(2) 0.0480(8) Uani 1 1 d . . . . .
H3A H 0.959559 0.155399 -0.108619 0.058 Uiso 1 1 calc R U . . .
C4 C 0.9037(2) 0.1057(2) -0.2481(2) 0.0391(7) Uani 1 1 d . . . . .
C5 C 0.9128(3) 0.0306(2) -0.3109(2) 0.0592(9) Uani 1 1 d . . . . .
H5A H 0.870697 0.028893 -0.376800 0.071 Uiso 1 1 calc R U . . .
C6 C 0.9826(3) -0.0417(2) -0.2781(2) 0.0599(9) Uani 1 1 d . . . . .
H6A H 0.988150 -0.092143 -0.322102 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8369(3) 0.1880(2) -0.28434(19) 0.0389(7) Uani 1 1 d . . . . .
C8 C 0.7537(2) 0.22440(18) -0.24390(18) 0.0341(6) Uani 1 1 d . . . . .
C9 C 0.7029(3) 0.3070(2) -0.2771(2) 0.0506(8) Uani 1 1 d . . . . .
H9A H 0.647483 0.332541 -0.248949 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7320(3) 0.3519(2) -0.3498(2) 0.0629(10) Uani 1 1 d . . . . .
H10A H 0.696402 0.407732 -0.371856 0.076 Uiso 1 1 calc R U . . .
C11 C 0.8134(3) 0.3154(2) -0.3910(2) 0.0608(9) Uani 1 1 d . . . . .
H11A H 0.833262 0.345562 -0.441709 0.073 Uiso 1 1 calc R U . . .
C12 C 0.8650(3) 0.2353(2) -0.3575(2) 0.0515(8) Uani 1 1 d . . . . .
H12A H 0.921709 0.211254 -0.385213 0.062 Uiso 1 1 calc R U . . .
C13 C 1.1241(3) -0.1183(2) -0.1500(2) 0.0450(7) Uani 1 1 d . . . . .
C14 C 0.7120(2) 0.17557(19) -0.16826(19) 0.0344(6) Uani 1 1 d . . . . .
C15 C 0.6548(2) -0.51162(17) 0.13251(18) 0.0310(6) Uani 1 1 d . . . . .
C16 C 0.7748(3) -0.46830(18) 0.1690(2) 0.0415(7) Uani 1 1 d . . . . .
H16A H 0.838949 -0.503522 0.164673 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8023(3) -0.37346(19) 0.2119(2) 0.0429(7) Uani 1 1 d . . . . .
H17A H 0.885244 -0.345128 0.238704 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7101(2) -0.31977(17) 0.21596(18) 0.0323(6) Uani 1 1 d . . . . .
C19 C 0.5897(2) -0.36222(18) 0.17528(19) 0.0350(6) Uani 1 1 d . . . . .
H19A H 0.525396 -0.325485 0.175177 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5625(3) -0.45725(18) 0.13498(19) 0.0363(6) Uani 1 1 d . . . . .
H20A H 0.479502 -0.485772 0.108622 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7420(2) -0.22241(17) 0.27345(18) 0.0334(6) Uani 1 1 d . . . . .
C22 C 0.8153(3) -0.2191(2) 0.36773(19) 0.0492(8) Uani 1 1 d . . . . .
H22A H 0.846625 -0.276313 0.390549 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8433(3) -0.1354(2) 0.4283(2) 0.0618(10) Uani 1 1 d . . . . .
H23A H 0.893117 -0.135438 0.492176 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7995(3) -0.0519(2) 0.3970(2) 0.0584(9) Uani 1 1 d . . . . .
H24A H 0.818087 0.005926 0.438940 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7282(3) -0.05283(19) 0.3038(2) 0.0449(7) Uani 1 1 d . . . . .
H25A H 0.698138 0.005230 0.282197 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6990(2) -0.13655(17) 0.24053(17) 0.0294(6) Uani 1 1 d . . . . .
C27 C 0.6255(3) -0.61733(17) 0.09428(17) 0.0306(6) Uani 1 1 d . . . . .
C28 C 0.6298(2) -0.12727(17) 0.13959(18) 0.0300(6) Uani 1 1 d . . . . .
C29 C 0.5982(4) 0.2330(3) 0.2836(3) 0.0944(16) Uani 1 1 d . . . . .
H29A H 0.648537 0.285006 0.268806 0.113 Uiso 1 1 calc R U . . .
C30 C 0.6219(4) 0.1941(3) 0.3683(3) 0.0985(17) Uani 1 1 d . . . . .
H30A H 0.692795 0.210999 0.421641 0.118 Uiso 1 1 calc R U . . .
C31 C 0.4586(3) 0.11940(19) 0.27249(19) 0.0437(7) Uani 1 1 d . . . . .
H31A H 0.391704 0.069441 0.245071 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5119(3) 0.0615(2) 0.43258(19) 0.0434(7) Uani 1 1 d . . . . .
C33 C 0.4570(3) -0.0322(2) 0.4055(2) 0.0678(11) Uani 1 1 d . . . . .
H33A H 0.426998 -0.054914 0.339818 0.081 Uiso 1 1 calc R U . . .
C34 C 0.5553(3) 0.0942(2) 0.5270(2) 0.0607(10) Uani 1 1 d . . . . .
H34A H 0.593837 0.159503 0.546032 0.073 Uiso 1 1 calc R U . . .
C35 C 0.1797(3) 0.2073(2) 0.1090(3) 0.0649(11) Uani 1 1 d . . . . .
H35A H 0.178022 0.147818 0.137712 0.078 Uiso 1 1 calc R U . . .
C36 C 0.0931(3) 0.2661(3) 0.0955(3) 0.0824(14) Uani 1 1 d . . . . .
H36A H 0.020237 0.256183 0.113207 0.099 Uiso 1 1 calc R U . . .
C37 C 0.2365(3) 0.3282(2) 0.0404(2) 0.0404(7) Uani 1 1 d . . . . .
H37A H 0.282540 0.370879 0.011532 0.048 Uiso 1 1 calc R U . . .
C38 C 0.0642(2) 0.42377(19) 0.0247(2) 0.0397(7) Uani 1 1 d . . . . .
C39 C 0.1235(3) 0.5165(2) 0.0471(3) 0.0584(9) Uani 1 1 d . . . . .
H39A H 0.208747 0.528118 0.079341 0.070 Uiso 1 1 calc R U . . .
C40 C -0.0585(3) 0.4056(2) -0.0224(3) 0.0593(10) Uani 1 1 d . . . . .
H40A H -0.098906 0.340542 -0.038158 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.0108(17) 2_655 ?
Co1 O5 2.0108(17) . ?
Co1 O10 2.0434(16) . ?
Co1 O10 2.0434(16) 2_655 ?
Co1 O9 2.2172(19) 2_655 ?
Co1 O9 2.2173(19) . ?
Co2 O10 2.0602(18) . ?
Co2 N1 2.066(2) . ?
Co2 O7 2.0845(17) 1_565 ?
Co2 O6 2.0930(17) 2_655 ?
Co2 N4 2.140(2) . ?
Co2 O9 2.3401(17) . ?
Co3 O8 1.9520(18) 1_565 ?
Co3 O3 1.9544(19) . ?
Co3 O10 1.9586(18) . ?
Co3 O1 1.994(2) 2_755 ?
O1 C13 1.292(3) . ?
O2 C13 1.217(4) . ?
O3 C14 1.275(3) . ?
O4 C14 1.249(3) . ?
O5 C28 1.273(3) . ?
O6 C28 1.254(3) . ?
O7 C27 1.249(3) . ?
O8 C27 1.269(3) . ?
O9 H9B 0.816(9) . ?
O9 H9C 0.844(9) . ?
O10 H10 0.801(10) . ?
N1 C37 1.322(3) . ?
N1 C35 1.365(4) . ?
N2 C37 1.333(3) . ?
N2 C36 1.367(4) . ?
N2 C38 1.435(3) . ?
N3 C31 1.307(3) . ?
N3 C30 1.373(4) . ?
N3 C32 1.430(3) . ?
N4 C31 1.297(3) . ?
N4 C29 1.352(4) . ?
C1 C6 1.374(4) . ?
C1 C2 1.388(4) . ?
C1 C13 1.496(4) . ?
C2 C3 1.373(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(4) . ?
C4 C7 1.491(4) . ?
C5 C6 1.381(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.392(4) . ?
C7 C8 1.398(4) . ?
C8 C9 1.398(4) . ?
C8 C14 1.504(4) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.372(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C15 C16 1.380(4) . ?
C15 C20 1.386(4) . ?
C15 C27 1.506(3) . ?
C16 C17 1.389(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(4) . ?
C18 C21 1.503(3) . ?
C19 C20 1.379(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.396(4) . ?
C21 C26 1.403(3) . ?
C22 C23 1.372(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25A 0.9500 . ?
C26 C28 1.491(3) . ?
C29 C30 1.356(5) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.362(4) . ?
C32 C34 1.366(4) . ?
C33 C34 1.382(4) 2_656 ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.343(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.360(4) . ?
C38 C40 1.370(4) . ?
C39 C40 1.394(4) 2_565 ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O5 180.0 2_655 . ?
O5 Co1 O10 94.33(7) 2_655 . ?
O5 Co1 O10 85.67(7) . . ?
O5 Co1 O10 85.67(7) 2_655 2_655 ?
O5 Co1 O10 94.33(7) . 2_655 ?
O10 Co1 O10 180.0 . 2_655 ?
O5 Co1 O9 88.51(7) 2_655 2_655 ?
O5 Co1 O9 91.49(7) . 2_655 ?
O10 Co1 O9 96.57(7) . 2_655 ?
O10 Co1 O9 83.43(7) 2_655 2_655 ?
O5 Co1 O9 91.49(7) 2_655 . ?
O5 Co1 O9 88.51(7) . . ?
O10 Co1 O9 83.43(7) . . ?
O10 Co1 O9 96.57(7) 2_655 . ?
O9 Co1 O9 180.0 2_655 . ?
O10 Co2 N1 173.52(7) . . ?
O10 Co2 O7 94.47(7) . 1_565 ?
N1 Co2 O7 91.96(8) . 1_565 ?
O10 Co2 O6 91.09(7) . 2_655 ?
N1 Co2 O6 87.75(8) . 2_655 ?
O7 Co2 O6 92.96(7) 1_565 2_655 ?
O10 Co2 N4 86.19(8) . . ?
N1 Co2 N4 94.19(9) . . ?
O7 Co2 N4 94.10(8) 1_565 . ?
O6 Co2 N4 172.61(7) 2_655 . ?
O10 Co2 O9 80.05(6) . . ?
N1 Co2 O9 93.49(7) . . ?
O7 Co2 O9 173.90(7) 1_565 . ?
O6 Co2 O9 84.51(6) 2_655 . ?
N4 Co2 O9 88.25(7) . . ?
O8 Co3 O3 97.90(8) 1_565 . ?
O8 Co3 O10 105.90(8) 1_565 . ?
O3 Co3 O10 125.71(8) . . ?
O8 Co3 O1 131.29(9) 1_565 2_755 ?
O3 Co3 O1 101.57(9) . 2_755 ?
O10 Co3 O1 97.97(8) . 2_755 ?
C13 O1 Co3 110.0(2) . 2_755 ?
C14 O3 Co3 129.41(18) . . ?
C28 O5 Co1 128.30(17) . . ?
C28 O6 Co2 133.25(16) . 2_655 ?
C27 O7 Co2 139.23(17) . 1_545 ?
C27 O8 Co3 127.15(17) . 1_545 ?
Co1 O9 Co2 87.93(6) . . ?
Co1 O9 H9B 121(2) . . ?
Co2 O9 H9B 112.6(18) . . ?
Co1 O9 H9C 101.7(18) . . ?
Co2 O9 H9C 118.8(18) . . ?
H9B O9 H9C 112.7(16) . . ?
Co3 O10 Co1 120.83(9) . . ?
Co3 O10 Co2 117.27(8) . . ?
Co1 O10 Co2 100.94(7) . . ?
Co3 O10 H10 99.3(19) . . ?
Co1 O10 H10 106.2(18) . . ?
Co2 O10 H10 112.1(19) . . ?
C37 N1 C35 105.8(2) . . ?
C37 N1 Co2 123.82(19) . . ?
C35 N1 Co2 130.32(18) . . ?
C37 N2 C36 106.6(2) . . ?
C37 N2 C38 127.6(2) . . ?
C36 N2 C38 125.8(2) . . ?
C31 N3 C30 103.8(3) . . ?
C31 N3 C32 128.6(2) . . ?
C30 N3 C32 126.3(3) . . ?
C31 N4 C29 103.6(3) . . ?
C31 N4 Co2 129.74(18) . . ?
C29 N4 Co2 124.3(2) . . ?
C6 C1 C2 117.7(3) . . ?
C6 C1 C13 120.4(3) . . ?
C2 C1 C13 121.9(3) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C7 121.2(3) . . ?
C5 C4 C7 120.6(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C1 C6 C5 121.4(3) . . ?
C1 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C12 C7 C8 118.3(3) . . ?
C12 C7 C4 118.4(3) . . ?
C8 C7 C4 123.1(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C14 118.1(3) . . ?
C7 C8 C14 122.5(2) . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C7 122.1(3) . . ?
C11 C12 H12A 118.9 . . ?
C7 C12 H12A 118.9 . . ?
O2 C13 O1 121.7(3) . . ?
O2 C13 C1 122.1(3) . . ?
O1 C13 C1 116.2(3) . . ?
O4 C14 O3 125.3(3) . . ?
O4 C14 C8 119.4(2) . . ?
O3 C14 C8 115.3(2) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 C27 120.3(2) . . ?
C20 C15 C27 120.8(2) . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 C21 119.5(2) . . ?
C19 C18 C21 121.5(2) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 C18 117.0(2) . . ?
C26 C21 C18 124.7(2) . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C24 C25 C26 121.8(3) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C25 C26 C21 118.7(2) . . ?
C25 C26 C28 117.3(2) . . ?
C21 C26 C28 123.9(2) . . ?
O7 C27 O8 125.7(2) . . ?
O7 C27 C15 118.4(2) . . ?
O8 C27 C15 115.9(2) . . ?
O6 C28 O5 124.1(2) . . ?
O6 C28 C26 119.9(2) . . ?
O5 C28 C26 116.1(2) . . ?
N4 C29 C30 109.5(3) . . ?
N4 C29 H29A 125.3 . . ?
C30 C29 H29A 125.3 . . ?
C29 C30 N3 106.6(3) . . ?
C29 C30 H30A 126.7 . . ?
N3 C30 H30A 126.7 . . ?
N4 C31 N3 115.5(3) . . ?
N4 C31 H31A 122.2 . . ?
N3 C31 H31A 122.2 . . ?
C33 C32 C34 120.0(3) . . ?
C33 C32 N3 119.8(2) . . ?
C34 C32 N3 120.2(3) . . ?
C32 C33 C34 120.2(3) . 2_656 ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 2_656 . ?
C32 C34 C33 119.8(3) . 2_656 ?
C32 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 2_656 . ?
C36 C35 N1 109.1(3) . . ?
C36 C35 H35A 125.5 . . ?
N1 C35 H35A 125.5 . . ?
C35 C36 N2 107.2(3) . . ?
C35 C36 H36A 126.4 . . ?
N2 C36 H36A 126.4 . . ?
N1 C37 N2 111.4(2) . . ?
N1 C37 H37A 124.3 . . ?
N2 C37 H37A 124.3 . . ?
C39 C38 C40 121.0(3) . . ?
C39 C38 N2 120.2(3) . . ?
C40 C38 N2 118.8(2) . . ?
C38 C39 C40 119.6(3) . 2_565 ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 2_565 . ?
C38 C40 C39 119.4(3) . 2_565 ?
C38 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 2_565 . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.070


_vrf_plat910                     
;
Problem:Test for missing reflections below Theta(Min)
Response: Beamstop Theta(min) limit set too high.
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# end Validation Reply Form
