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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1891343'
loop_
_audit_author_name
_audit_author_address
Liu
;China
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H30 Co N10 O6'
_chemical_formula_sum            'C42 H30 Co N10 O6'
_chemical_formula_weight         829.69
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.2692(9)
_cell_length_b                   13.9397(14)
_cell_length_c                   17.5348(19)
_cell_angle_alpha                102.390(2)
_cell_angle_beta                 96.824(2)
_cell_angle_gamma                99.046(2)
_cell_volume                     1925.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    673
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.942
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.9033
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.1575
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11204
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.060
_diffrn_reflns_theta_max         25.060
_diffrn_reflns_theta_min         1.523
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3396
_reflns_number_total             6799
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      0.861
_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)+(0.0456P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C8')
3. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(H9BC)=Sof(H9BD)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H9AA)=Sof(H9AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C8(H8A,H8B), C8'(H8'A,H8'B), C9(H9AA,H9AB),
 C9(H9BC,H9BD)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3A), C4(H4), C5(H5), C10(H10), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C27(H27), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C36(H36), C40(H40), C41(H41), C43(H43)
4.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 -0.16627(8) 0.46447(4) 0.57254(4) 0.0260(2) Uani 1 1 d . . . . .
O1 O -0.3802(4) 0.4178(2) 0.62186(17) 0.0365(9) Uani 1 1 d . . . . .
N1 N -0.1894(5) 0.6144(3) 0.5738(2) 0.0312(10) Uani 1 1 d . . . . .
C1 C -0.0748(6) 0.6904(3) 0.6197(3) 0.0310(12) Uani 1 1 d . . . . .
H1 H 0.0075 0.6755 0.6539 0.037 Uiso 1 1 calc R . . . .
O2 O -0.1731(4) 0.5085(2) 0.71007(18) 0.0395(9) Uani 1 1 d . . . . .
N2 N 0.1193(5) 0.6862(3) 0.4298(2) 0.0359(11) Uani 1 1 d . . . . .
C2 C -0.0727(6) 0.7894(3) 0.6189(3) 0.0309(12) Uani 1 1 d . . . . .
N3 N 0.2816(5) 0.9428(3) 0.7390(2) 0.0383(11) Uani 1 1 d . . . . .
O3 O -1.0736(5) -0.3035(2) 0.7984(2) 0.0541(11) Uani 1 1 d . . . . .
H3 H -1.1146 -0.3632 0.7852 0.081 Uiso 1 1 calc GR . . . .
C3 C -0.1963(6) 0.8114(3) 0.5684(3) 0.0367(13) Uani 1 1 d . . . . .
H3A H -0.1993 0.8773 0.5665 0.044 Uiso 1 1 calc R . . . .
N4 N 0.1996(5) 0.8505(3) 0.7058(2) 0.0388(11) Uani 1 1 d . . . . .
C4 C -0.3138(6) 0.7347(3) 0.5214(3) 0.0377(13) Uani 1 1 d . . . . .
H4 H -0.3978 0.7479 0.4872 0.045 Uiso 1 1 calc R . . . .
O4 O -0.9809(5) -0.3411(2) 0.9118(2) 0.0654(13) Uani 1 1 d . . . . .
N5 N 0.0608(5) 0.9660(3) 0.6785(2) 0.0370(11) Uani 1 1 d . . . . .
C5 C -0.3067(6) 0.6385(3) 0.5253(3) 0.0352(13) Uani 1 1 d . . . . .
H5 H -0.3869 0.5872 0.4926 0.042 Uiso 1 1 calc R . . . .
O5 O -0.2834(4) 0.4136(2) 0.45821(17) 0.0326(9) Uani 1 1 d . . . . .
N6 N 0.2019(6) 1.0138(3) 0.7244(2) 0.0412(12) Uani 1 1 d . . . . .
C6 C 0.0620(6) 0.8676(3) 0.6680(3) 0.0300(12) Uani 1 1 d . . . . .
O6 O 0.0821(4) 0.5003(2) 0.58657(17) 0.0345(9) Uani 1 1 d . . . . .
N7 N 0.5046(5) 1.0192(3) 0.6315(2) 0.0393(11) Uani 1 1 d . . . . .
C7 C 0.4437(7) 0.9647(4) 0.7898(3) 0.0496(16) Uani 1 1 d . . . . .
H7AA H 0.4422 0.9169 0.8227 0.060 Uiso 0.700(7) 1 calc R . P A 1
H7AB H 0.4552 1.0304 0.8248 0.060 Uiso 0.700(7) 1 calc R . P A 1
H7BC H 0.4268 0.9785 0.8446 0.060 Uiso 0.300(7) 1 calc R . P A 2
H7BD H 0.4936 0.9057 0.7800 0.060 Uiso 0.300(7) 1 calc R . P A 2
N8 N 0.4403(6) 1.0889(3) 0.6058(3) 0.0493(13) Uani 1 1 d . . . . .
C8 C 0.5963(9) 0.9634(5) 0.7511(4) 0.043(2) Uani 0.700(7) 1 d . . P A 1
H8A H 0.5864 0.8978 0.7163 0.052 Uiso 0.700(7) 1 calc R . P A 1
H8B H 0.6913 0.9725 0.7919 0.052 Uiso 0.700(7) 1 calc R . P A 1
C8' C 0.560(2) 1.0492(13) 0.7782(10) 0.043(2) Uani 0.300(7) 1 d . . P A 2
H8'A H 0.6519 1.0655 0.8214 0.052 Uiso 0.300(7) 1 calc R . P A 2
H8'B H 0.5040 1.1060 0.7842 0.052 Uiso 0.300(7) 1 calc R . P A 2
N9 N 0.4374(5) 0.9273(3) 0.5925(2) 0.0406(11) Uani 1 1 d . . . . .
C9 C 0.6311(7) 1.0417(4) 0.7034(3) 0.0480(15) Uani 1 1 d . . . . .
H9AA H 0.6297 1.1074 0.7356 0.058 Uiso 0.700(7) 1 calc R . P A 1
H9AB H 0.7403 1.0423 0.6883 0.058 Uiso 0.700(7) 1 calc R . P A 1
H9BC H 0.7046 1.1044 0.7063 0.058 Uiso 0.300(7) 1 calc R . P A 2
H9BD H 0.6971 0.9897 0.6987 0.058 Uiso 0.300(7) 1 calc R . P A 2
N10 N 0.3244(6) 1.0407(3) 0.5447(2) 0.0473(13) Uani 1 1 d . . . . .
C10 C 0.0777(7) 0.8805(4) 0.4340(3) 0.0478(16) Uani 1 1 d . . . . .
H10 H 0.0648 0.9457 0.4345 0.057 Uiso 1 1 calc R . . . .
C11 C 0.2070(6) 0.8624(3) 0.4820(3) 0.0318(12) Uani 1 1 d . . . . .
C12 C 0.3241(6) 0.9429(3) 0.5387(3) 0.0334(13) Uani 1 1 d . . . . .
C13 C 0.2238(6) 0.7642(3) 0.4778(3) 0.0319(12) Uani 1 1 d . . . . .
H13 H 0.3123 0.7521 0.5100 0.038 Uiso 1 1 calc R . . . .
C14 C -0.0070(7) 0.7055(4) 0.3846(3) 0.0466(15) Uani 1 1 d . . . . .
H14 H -0.0816 0.6519 0.3511 0.056 Uiso 1 1 calc R . . . .
C15 C -0.0327(7) 0.8008(4) 0.3851(3) 0.0597(19) Uani 1 1 d . . . . .
H15 H -0.1231 0.8111 0.3529 0.072 Uiso 1 1 calc R . . . .
C16 C -0.5692(6) 0.2865(3) 0.9392(3) 0.0270(12) Uani 1 1 d . . . . .
C17 C -0.5198(6) 0.3356(3) 0.8764(3) 0.0293(12) Uani 1 1 d . . . . .
C18 C -0.3961(7) 0.4199(3) 0.8934(3) 0.0460(16) Uani 1 1 d . . . . .
H18 H -0.3538 0.4507 0.9461 0.055 Uiso 1 1 calc R . . . .
C19 C -0.3335(7) 0.4599(4) 0.8351(3) 0.0517(17) Uani 1 1 d . . . . .
H19 H -0.2491 0.5160 0.8491 0.062 Uiso 1 1 calc R . . . .
C20 C -0.3942(6) 0.4177(3) 0.7569(3) 0.0294(12) Uani 1 1 d . . . . .
C21 C -0.3147(6) 0.4510(3) 0.6927(3) 0.0295(12) Uani 1 1 d . . . . .
C22 C -0.5227(7) 0.3375(4) 0.7388(3) 0.0506(17) Uani 1 1 d . . . . .
H22 H -0.5685 0.3094 0.6862 0.061 Uiso 1 1 calc R . . . .
C23 C -0.5866(7) 0.2971(4) 0.7976(3) 0.0573(19) Uani 1 1 d . . . . .
H23 H -0.6754 0.2434 0.7835 0.069 Uiso 1 1 calc R . . . .
C24 C -0.5123(6) 0.3301(3) 1.0202(3) 0.0329(13) Uani 1 1 d . . . . .
H24 H -0.4509 0.3949 1.0346 0.039 Uiso 1 1 calc R . . . .
C26 C -0.5433(6) 0.2814(3) 1.0792(3) 0.0314(12) Uani 1 1 d . . . . .
C27 C -0.6379(6) 0.1841(3) 1.0571(3) 0.0314(12) Uani 1 1 d . . . . .
H27 H -0.6604 0.1498 1.0959 0.038 Uiso 1 1 calc R . . . .
C28 C -0.6983(6) 0.1384(3) 0.9782(3) 0.0295(12) Uani 1 1 d . . . . .
C29 C -0.6670(6) 0.1896(3) 0.9208(3) 0.0326(13) Uani 1 1 d . . . . .
H29 H -0.7117 0.1593 0.8683 0.039 Uiso 1 1 calc R . . . .
C30 C -0.3188(6) 0.3952(3) 1.1815(3) 0.0335(13) Uani 1 1 d . . . . .
H30 H -0.2701 0.4155 1.1410 0.040 Uiso 1 1 calc R . . . .
C31 C -0.4683(6) 0.3271(3) 1.1630(2) 0.0281(12) Uani 1 1 d . . . . .
C32 C -0.9193(6) -0.0015(3) 0.8927(3) 0.0381(14) Uani 1 1 d . . . . .
H32 H -0.9617 0.0445 0.8687 0.046 Uiso 1 1 calc R . . . .
C33 C -0.5400(6) 0.3012(3) 1.2259(3) 0.0337(13) Uani 1 1 d . . . . .
H33 H -0.6423 0.2583 1.2155 0.040 Uiso 1 1 calc R . . . .
C34 C -0.4616(6) 0.3381(3) 1.3028(3) 0.0296(12) Uani 1 1 d . . . . .
H34 H -0.5096 0.3182 1.3436 0.036 Uiso 1 1 calc R . . . .
C35 C -0.3125(6) 0.4045(3) 1.3198(3) 0.0274(12) Uani 1 1 d . . . . .
C36 C -0.2419(6) 0.4330(3) 1.2582(3) 0.0326(12) Uani 1 1 d . . . . .
H36 H -0.1418 0.4781 1.2690 0.039 Uiso 1 1 calc R . . . .
C37 C -0.9950(6) -0.2803(4) 0.8739(3) 0.0422(14) Uani 1 1 d . . . . .
C38 C -0.2204(6) 0.4411(3) 1.4025(3) 0.0268(12) Uani 1 1 d . . . . .
C39 C -0.9281(6) -0.1711(3) 0.9020(3) 0.0378(13) Uani 1 1 d . . . . .
C40 C -0.8009(7) -0.1388(4) 0.9646(3) 0.0463(15) Uani 1 1 d . . . . .
H40 H -0.7616 -0.1848 0.9898 0.056 Uiso 1 1 calc R . . . .
C41 C -0.7302(6) -0.0385(3) 0.9908(3) 0.0373(14) Uani 1 1 d . . . . .
H41 H -0.6432 -0.0179 1.0329 0.045 Uiso 1 1 calc R . . . .
C42 C -0.7876(6) 0.0317(3) 0.9549(3) 0.0322(13) Uani 1 1 d . . . . .
C43 C -0.9879(6) -0.1017(3) 0.8662(3) 0.0390(14) Uani 1 1 d . . . . .
H43 H -1.0750 -0.1228 0.8240 0.047 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
Co1 O1 2.132(3) . ?
Co1 N1 2.123(4) . ?
Co1 O2 2.367(3) . ?
Co1 N2 2.187(4) 2_566 ?
Co1 O5 2.043(3) . ?
Co1 O6 2.008(3) . ?
O1 C21 1.252(5) . ?
N1 C1 1.344(5) . ?
N1 C5 1.345(5) . ?
C1 C2 1.381(6) . ?
O2 C21 1.274(5) . ?
N2 Co1 2.187(4) 2_566 ?
N2 C13 1.333(5) . ?
N2 C14 1.332(6) . ?
C2 C3 1.387(6) . ?
C2 C6 1.469(6) . ?
N3 N4 1.328(5) . ?
N3 N6 1.324(5) . ?
N3 C7 1.468(6) . ?
O3 C37 1.351(6) . ?
C3 C4 1.367(6) . ?
N4 C6 1.328(5) . ?
C4 C5 1.368(6) . ?
O4 C37 1.196(6) . ?
N5 N6 1.325(5) . ?
N5 C6 1.346(5) . ?
O5 C38 1.262(5) 1_554 ?
O6 C38 1.264(5) 2_567 ?
N7 N8 1.313(5) . ?
N7 N9 1.315(5) . ?
N7 C9 1.481(6) . ?
C7 C8 1.502(9) . ?
C7 C8' 1.464(17) . ?
N8 N10 1.327(5) . ?
C8 C9 1.525(8) . ?
C8' C9 1.491(18) . ?
N9 C12 1.326(6) . ?
N10 C12 1.343(5) . ?
C10 C11 1.370(6) . ?
C10 C15 1.375(6) . ?
C11 C12 1.462(6) . ?
C11 C13 1.384(6) . ?
C14 C15 1.377(6) . ?
C16 C17 1.480(6) . ?
C16 C24 1.411(6) . ?
C16 C29 1.411(5) . ?
C17 C18 1.384(5) . ?
C17 C23 1.382(6) . ?
C18 C19 1.379(6) . ?
C19 C20 1.370(6) . ?
C20 C21 1.489(6) . ?
C20 C22 1.369(6) . ?
C22 C23 1.394(7) . ?
C24 C26 1.380(6) . ?
C26 C27 1.405(6) . ?
C26 C31 1.485(6) . ?
C27 C28 1.388(6) . ?
C28 C29 1.380(6) . ?
C28 C42 1.499(6) . ?
C30 C31 1.392(6) . ?
C30 C36 1.370(6) . ?
C31 C33 1.399(6) . ?
C32 C42 1.390(6) . ?
C32 C43 1.378(6) . ?
C33 C34 1.376(6) . ?
C34 C35 1.379(6) . ?
C35 C36 1.388(6) . ?
C35 C38 1.497(6) . ?
C37 C39 1.487(6) . ?
C38 O5 1.262(5) 1_556 ?
C38 O6 1.264(5) 2_567 ?
C39 C40 1.371(6) . ?
C39 C43 1.383(6) . ?
C40 C41 1.382(6) . ?
C41 C42 1.384(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 Co1 O2 57.84(11) . . ?
O1 Co1 N2 84.64(14) . 2_566 ?
N1 Co1 O1 100.17(14) . . ?
N1 Co1 O2 85.93(13) . . ?
N1 Co1 N2 174.93(16) . 2_566 ?
N2 Co1 O2 95.37(13) 2_566 . ?
O5 Co1 O1 94.28(12) . . ?
O5 Co1 N1 92.47(13) . . ?
O5 Co1 O2 151.09(13) . . ?
O5 Co1 N2 88.75(13) . 2_566 ?
O6 Co1 O1 147.59(12) . . ?
O6 Co1 N1 91.58(14) . . ?
O6 Co1 O2 93.46(12) . . ?
O6 Co1 N2 83.45(14) . 2_566 ?
O6 Co1 O5 115.44(13) . . ?
C21 O1 Co1 96.3(3) . . ?
C1 N1 Co1 119.9(3) . . ?
C1 N1 C5 116.7(4) . . ?
C5 N1 Co1 123.2(3) . . ?
N1 C1 C2 123.5(4) . . ?
C21 O2 Co1 85.0(3) . . ?
C13 N2 Co1 118.9(3) . 2_566 ?
C14 N2 Co1 123.9(3) . 2_566 ?
C14 N2 C13 117.2(4) . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 C6 120.0(4) . . ?
C3 C2 C6 121.8(4) . . ?
N4 N3 C7 123.2(4) . . ?
N6 N3 N4 114.1(4) . . ?
N6 N3 C7 122.7(4) . . ?
C4 C3 C2 119.0(4) . . ?
N3 N4 C6 101.8(4) . . ?
C3 C4 C5 119.4(5) . . ?
N6 N5 C6 106.7(4) . . ?
N1 C5 C4 123.3(4) . . ?
C38 O5 Co1 121.0(3) 1_554 . ?
N3 N6 N5 105.3(3) . . ?
N4 C6 C2 124.7(4) . . ?
N4 C6 N5 112.1(4) . . ?
N5 C6 C2 123.2(4) . . ?
C38 O6 Co1 155.2(3) 2_567 . ?
N8 N7 N9 114.5(4) . . ?
N8 N7 C9 122.7(4) . . ?
N9 N7 C9 122.5(4) . . ?
N3 C7 C8 118.4(5) . . ?
C8' C7 N3 114.5(8) . . ?
N7 N8 N10 105.6(4) . . ?
C7 C8 C9 115.8(6) . . ?
C7 C8' C9 120.5(12) . . ?
N7 N9 C12 101.6(4) . . ?
N7 C9 C8 110.3(4) . . ?
N7 C9 C8' 113.7(8) . . ?
N8 N10 C12 105.8(4) . . ?
C11 C10 C15 119.0(5) . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 C13 118.6(4) . . ?
C13 C11 C12 119.3(4) . . ?
N9 C12 N10 112.4(4) . . ?
N9 C12 C11 123.4(4) . . ?
N10 C12 C11 124.1(5) . . ?
N2 C13 C11 123.2(4) . . ?
N2 C14 C15 123.3(4) . . ?
C10 C15 C14 118.7(5) . . ?
C24 C16 C17 122.4(4) . . ?
C29 C16 C17 121.3(4) . . ?
C29 C16 C24 116.1(4) . . ?
C18 C17 C16 121.2(4) . . ?
C23 C17 C16 122.3(4) . . ?
C23 C17 C18 116.4(4) . . ?
C19 C18 C17 122.4(4) . . ?
C20 C19 C18 120.7(4) . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 C22 117.9(4) . . ?
C22 C20 C21 120.1(4) . . ?
O1 C21 O2 119.8(4) . . ?
O1 C21 C20 120.7(4) . . ?
O2 C21 C20 119.3(4) . . ?
C20 C22 C23 121.5(5) . . ?
C17 C23 C22 121.0(4) . . ?
C26 C24 C16 123.3(4) . . ?
C24 C26 C27 118.1(4) . . ?
C24 C26 C31 121.2(4) . . ?
C27 C26 C31 120.6(4) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C42 120.2(4) . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 C42 119.9(4) . . ?
C28 C29 C16 122.0(4) . . ?
C36 C30 C31 121.3(4) . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 C33 117.5(4) . . ?
C33 C31 C26 122.0(4) . . ?
C43 C32 C42 121.0(5) . . ?
C34 C33 C31 121.1(4) . . ?
C33 C34 C35 120.4(4) . . ?
C34 C35 C36 119.1(4) . . ?
C34 C35 C38 121.3(4) . . ?
C36 C35 C38 119.5(4) . . ?
C30 C36 C35 120.5(4) . . ?
O3 C37 C39 111.3(5) . . ?
O4 C37 O3 123.4(5) . . ?
O4 C37 C39 125.4(5) . . ?
O5 C38 O6 122.7(4) 1_556 2_567 ?
O5 C38 C35 119.3(4) 1_556 . ?
O6 C38 C35 117.9(4) 2_567 . ?
C40 C39 C37 118.7(5) . . ?
C40 C39 C43 119.1(4) . . ?
C43 C39 C37 122.2(5) . . ?
C39 C40 C41 120.8(5) . . ?
C40 C41 C42 120.8(4) . . ?
C32 C42 C28 121.7(4) . . ?
C41 C42 C28 120.0(4) . . ?
C41 C42 C32 118.0(4) . . ?
C32 C43 C39 120.3(5) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1891344'
loop_
_audit_author_name
_audit_author_address
Liu
;China
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H30 Co N10 O6'
_chemical_formula_sum            'C42 H30 Co N10 O6'
_chemical_formula_weight         829.69
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.2017(8)
_cell_length_b                   13.1400(11)
_cell_length_c                   17.1774(15)
_cell_angle_alpha                100.435(2)
_cell_angle_beta                 97.755(2)
_cell_angle_gamma                93.142(2)
_cell_volume                     2017.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.097
_cell_measurement_theta_min      2.241
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.9080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15028
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         1.803
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6076
_reflns_number_total             9987
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9987
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0767P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C37, C38
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C32(H32), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40)
3.c Tetrahedral OH refined with riding coordinates:
 O5(H5A)
;
_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 0.34974(4) -0.00549(3) 0.57267(2) 0.03254(12) Uani 1 1 d . . . . .
O1 O 0.2012(2) -0.03846(15) 0.64239(11) 0.0470(5) Uani 1 1 d . . . . .
N1 N 0.2568(2) 0.13117(18) 0.54318(13) 0.0385(5) Uani 1 1 d . . . . .
C1 C 0.1313(3) 0.1251(2) 0.49266(18) 0.0437(7) Uani 1 1 d . . . . .
H1 H 0.0776 0.0609 0.4768 0.052 Uiso 1 1 calc R . . . .
O2 O 0.2460(2) -0.08889(15) 0.46636(10) 0.0411(5) Uani 1 1 d . . . . .
N2 N 0.5510(2) 0.14282(19) 0.39827(14) 0.0407(6) Uani 1 1 d . . . . .
C2 C 0.0772(3) 0.2068(2) 0.46313(18) 0.0442(7) Uani 1 1 d . . . . .
H2 H -0.0119 0.1982 0.4290 0.053 Uiso 1 1 calc R . . . .
C3 C 0.1560(3) 0.3035(2) 0.48433(16) 0.0379(6) Uani 1 1 d . . . . .
N3 N 0.0085(3) 0.3892(2) 0.38688(15) 0.0480(6) Uani 1 1 d . . . . .
O3 O 0.3250(2) 0.08286(18) 0.73537(13) 0.0579(6) Uani 1 1 d . . . . .
N4 N 0.0152(3) 0.4877(2) 0.37842(16) 0.0541(7) Uani 1 1 d . . . . .
C4 C 0.2824(3) 0.3117(2) 0.53960(18) 0.0480(8) Uani 1 1 d . . . . .
H4 H 0.3364 0.3756 0.5576 0.058 Uiso 1 1 calc R . . . .
O4 O 0.4507(2) -0.06700(16) 0.41581(11) 0.0442(5) Uani 1 1 d . . . . .
N5 N 0.1148(3) 0.5487(2) 0.43105(17) 0.0574(7) Uani 1 1 d . . . . .
C5 C 0.3282(3) 0.2258(2) 0.56772(18) 0.0468(7) Uani 1 1 d . . . . .
H5 H 0.4124 0.2334 0.6055 0.056 Uiso 1 1 calc R . . . .
O5 O -0.5677(2) -0.75817(19) -0.14840(16) 0.0661(7) Uani 1 1 d . . . . .
H5A H -0.6379 -0.8008 -0.1668 0.099 Uiso 1 1 calc R . . . .
N6 N 0.1775(3) 0.4894(2) 0.47713(16) 0.0525(7) Uani 1 1 d . . . . .
C6 C 0.1127(3) 0.3926(2) 0.44942(17) 0.0409(7) Uani 1 1 d . . . . .
O6 O -0.6954(3) -0.6562(2) -0.21720(17) 0.0781(8) Uani 1 1 d . . . . .
N7 N 0.2563(3) 0.5145(2) 0.27811(16) 0.0508(7) Uani 1 1 d . . . . .
C7 C -0.0128(4) 0.5059(3) 0.2356(2) 0.0665(10) Uani 1 1 d . . . . .
H7A H -0.0076 0.4315 0.2208 0.080 Uiso 1 1 calc R . . . .
H7B H -0.0829 0.5262 0.1949 0.080 Uiso 1 1 calc R . . . .
N8 N 0.3726(4) 0.5728(2) 0.3182(2) 0.0693(9) Uani 1 1 d . . . . .
C8 C -0.0729(4) 0.5275(3) 0.3138(2) 0.0717(11) Uani 1 1 d . . . . .
H8A H -0.0762 0.6019 0.3301 0.086 Uiso 1 1 calc R . . . .
H8B H -0.1729 0.4960 0.3058 0.086 Uiso 1 1 calc R . . . .
N9 N 0.4592(3) 0.5093(2) 0.34922(18) 0.0639(8) Uani 1 1 d . . . . .
C9 C 0.1336(4) 0.5573(3) 0.2331(2) 0.0633(10) Uani 1 1 d . . . . .
H9A H 0.1494 0.5502 0.1778 0.076 Uiso 1 1 calc R . . . .
H9B H 0.1342 0.6308 0.2549 0.076 Uiso 1 1 calc R . . . .
N10 N 0.2600(3) 0.41425(19) 0.28083(14) 0.0434(6) Uani 1 1 d . . . . .
C10 C 0.3896(3) 0.4140(2) 0.32698(18) 0.0436(7) Uani 1 1 d . . . . .
C11 C 0.4451(3) 0.3209(2) 0.35055(17) 0.0403(7) Uani 1 1 d . . . . .
C12 C 0.5760(3) 0.3253(2) 0.4016(2) 0.0508(8) Uani 1 1 d . . . . .
H12 H 0.6316 0.3883 0.4207 0.061 Uiso 1 1 calc R . . . .
C13 C 0.6238(3) 0.2358(2) 0.42395(19) 0.0486(8) Uani 1 1 d . . . . .
H13 H 0.7116 0.2406 0.4588 0.058 Uiso 1 1 calc R . . . .
C14 C 0.3684(4) 0.2247(2) 0.3252(2) 0.0539(9) Uani 1 1 d . . . . .
H14 H 0.2793 0.2178 0.2912 0.065 Uiso 1 1 calc R . . . .
C15 C 0.4236(3) 0.1397(2) 0.34988(19) 0.0523(8) Uani 1 1 d . . . . .
H15 H 0.3695 0.0759 0.3320 0.063 Uiso 1 1 calc R . . . .
C16 C 0.2343(3) 0.0058(2) 0.71393(16) 0.0336(6) Uani 1 1 d . . . . .
C17 C 0.1654(3) -0.0415(2) 0.77503(15) 0.0345(6) Uani 1 1 d . . . . .
C18 C 0.0922(5) -0.1366(3) 0.75392(19) 0.0775(13) Uani 1 1 d . . . . .
H18 H 0.0797 -0.1699 0.7006 0.093 Uiso 1 1 calc R . . . .
C19 C 0.0349(5) -0.1864(3) 0.80913(19) 0.0781(13) Uani 1 1 d . . . . .
H19 H -0.0154 -0.2517 0.7922 0.094 Uiso 1 1 calc R . . . .
C20 C 0.0520(3) -0.1400(2) 0.88878(15) 0.0370(6) Uani 1 1 d . . . . .
C21 C 0.1186(4) -0.0409(3) 0.90949(18) 0.0532(8) Uani 1 1 d . . . . .
H21 H 0.1248 -0.0056 0.9620 0.064 Uiso 1 1 calc R . . . .
C22 C 0.1769(4) 0.0079(3) 0.85434(18) 0.0525(8) Uani 1 1 d . . . . .
H22 H 0.2240 0.0743 0.8706 0.063 Uiso 1 1 calc R . . . .
C23 C 0.2364(3) -0.13651(19) 0.32609(14) 0.0287(5) Uani 1 1 d . . . . .
C24 C 0.3147(3) -0.1456(2) 0.26181(15) 0.0362(6) Uani 1 1 d . . . . .
H24 H 0.4162 -0.1310 0.2709 0.043 Uiso 1 1 calc R . . . .
C25 C 0.2426(3) -0.1762(2) 0.18442(15) 0.0377(6) Uani 1 1 d . . . . .
H25 H 0.2962 -0.1811 0.1419 0.045 Uiso 1 1 calc R . . . .
C26 C 0.0908(3) -0.1997(2) 0.16926(14) 0.0302(5) Uani 1 1 d . . . . .
C27 C 0.0137(3) -0.1935(2) 0.23364(14) 0.0318(6) Uani 1 1 d . . . . .
H27 H -0.0873 -0.2108 0.2246 0.038 Uiso 1 1 calc R . . . .
C28 C 0.0853(3) -0.1617(2) 0.31127(14) 0.0314(6) Uani 1 1 d . . . . .
H28 H 0.0318 -0.1573 0.3538 0.038 Uiso 1 1 calc R . . . .
C29 C 0.0174(3) -0.2271(2) 0.08465(15) 0.0334(6) Uani 1 1 d . . . . .
C30 C 0.0628(3) -0.1746(2) 0.02853(15) 0.0371(6) Uani 1 1 d . . . . .
H30 H 0.1390 -0.1225 0.0448 0.044 Uiso 1 1 calc R . . . .
C31 C -0.0010(3) -0.1966(2) -0.05182(15) 0.0362(6) Uani 1 1 d . . . . .
C32 C -0.1143(3) -0.2760(2) -0.07429(16) 0.0407(7) Uani 1 1 d . . . . .
H32 H -0.1593 -0.2921 -0.1273 0.049 Uiso 1 1 calc R . . . .
C33 C -0.1617(3) -0.3315(2) -0.01972(15) 0.0388(7) Uani 1 1 d . . . . .
C34 C -0.0962(3) -0.3072(2) 0.06009(15) 0.0368(6) Uani 1 1 d . . . . .
H34 H -0.1277 -0.3438 0.0971 0.044 Uiso 1 1 calc R . . . .
C35 C -0.2795(3) -0.4178(2) -0.04921(16) 0.0441(7) Uani 1 1 d . . . . .
C36 C -0.2726(4) -0.5118(3) -0.02585(18) 0.0516(8) Uani 1 1 d . . . . .
H36 H -0.1986 -0.5209 0.0143 0.062 Uiso 1 1 calc R . . . .
C37 C -0.3771(4) -0.5949(3) -0.06236(19) 0.0527(8) Uani 1 1 d . U . . .
H37 H -0.3714 -0.6589 -0.0468 0.063 Uiso 1 1 calc R . . . .
C38 C -0.4884(3) -0.5809(3) -0.12154(18) 0.0488(8) Uani 1 1 d . U . . .
C39 C -0.5001(4) -0.4861(3) -0.14118(19) 0.0572(9) Uani 1 1 d . . . . .
H39 H -0.5783 -0.4757 -0.1785 0.069 Uiso 1 1 calc R . . . .
C40 C -0.3973(3) -0.4052(3) -0.10642(18) 0.0563(9) Uani 1 1 d . . . . .
H40 H -0.4062 -0.3408 -0.1212 0.068 Uiso 1 1 calc R . . . .
C41 C -0.5955(3) -0.6694(3) -0.1680(2) 0.0547(8) Uani 1 1 d . . . . .
C42 C 0.3164(3) -0.09543(19) 0.40854(14) 0.0291(5) 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 O1 2.0141(19) . ?
Co1 N1 2.143(2) . ?
Co1 O2 2.0339(18) . ?
Co1 N2 2.173(2) 2_656 ?
Co1 O4 1.9902(19) 2_656 ?
O1 C16 1.250(3) . ?
N1 C1 1.337(3) . ?
N1 C5 1.342(4) . ?
C1 C2 1.359(4) . ?
O2 C42 1.250(3) . ?
N2 Co1 2.173(2) 2_656 ?
N2 C13 1.331(4) . ?
N2 C15 1.336(3) . ?
C2 C3 1.390(4) . ?
C3 C4 1.385(4) . ?
C3 C6 1.460(4) . ?
N3 N4 1.327(4) . ?
N3 C6 1.332(3) . ?
O3 C16 1.243(3) . ?
N4 N5 1.317(4) . ?
N4 C8 1.476(4) . ?
C4 C5 1.371(4) . ?
O4 Co1 1.9902(19) 2_656 ?
O4 C42 1.254(3) . ?
N5 N6 1.310(4) . ?
O5 C41 1.301(4) . ?
N6 C6 1.350(4) . ?
O6 C41 1.204(4) . ?
N7 N8 1.314(4) . ?
N7 C9 1.476(4) . ?
N7 N10 1.328(3) . ?
C7 C8 1.506(5) . ?
C7 C9 1.482(5) . ?
N8 N9 1.318(4) . ?
N9 C10 1.341(4) . ?
N10 C10 1.340(4) . ?
C10 C11 1.454(4) . ?
C11 C12 1.383(4) . ?
C11 C14 1.381(4) . ?
C12 C13 1.378(4) . ?
C14 C15 1.364(4) . ?
C16 C17 1.504(4) . ?
C17 C18 1.351(4) . ?
C17 C22 1.386(4) . ?
C18 C19 1.388(5) . ?
C19 C20 1.378(4) . ?
C20 C21 1.372(4) . ?
C20 C31 1.484(4) 1_556 ?
C21 C22 1.385(4) . ?
C23 C24 1.388(3) . ?
C23 C28 1.390(3) . ?
C23 C42 1.496(3) . ?
C24 C25 1.381(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.385(3) . ?
C26 C29 1.489(3) . ?
C27 C28 1.385(3) . ?
C29 C30 1.378(4) . ?
C29 C34 1.406(3) . ?
C30 C31 1.397(3) . ?
C31 C20 1.484(4) 1_554 ?
C31 C32 1.397(4) . ?
C32 C33 1.387(4) . ?
C33 C34 1.393(3) . ?
C33 C35 1.492(4) . ?
C35 C36 1.368(4) . ?
C35 C40 1.400(4) . ?
C36 C37 1.408(4) . ?
C37 C38 1.386(4) . ?
C38 C39 1.355(5) . ?
C38 C41 1.512(4) . ?
C39 C40 1.375(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 N1 96.46(9) . . ?
O1 Co1 O2 98.43(8) . . ?
O1 Co1 N2 84.86(9) . 2_656 ?
N1 Co1 N2 178.60(9) . 2_656 ?
O2 Co1 N1 89.56(8) . . ?
O2 Co1 N2 90.70(8) . 2_656 ?
O4 Co1 O1 138.94(8) 2_656 . ?
O4 Co1 N1 88.99(9) 2_656 . ?
O4 Co1 O2 122.35(8) 2_656 . ?
O4 Co1 N2 89.71(8) 2_656 2_656 ?
C16 O1 Co1 113.43(18) . . ?
C1 N1 Co1 121.3(2) . . ?
C1 N1 C5 116.4(3) . . ?
C5 N1 Co1 121.96(18) . . ?
N1 C1 C2 124.1(3) . . ?
C42 O2 Co1 116.39(16) . . ?
C13 N2 Co1 119.69(18) . 2_656 ?
C13 N2 C15 116.4(3) . . ?
C15 N2 Co1 123.7(2) . 2_656 ?
C1 C2 C3 119.5(3) . . ?
C2 C3 C6 122.8(3) . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C6 120.4(3) . . ?
N4 N3 C6 101.3(3) . . ?
N3 N4 C8 124.6(3) . . ?
N5 N4 N3 114.1(3) . . ?
N5 N4 C8 121.2(3) . . ?
C5 C4 C3 120.0(3) . . ?
C42 O4 Co1 168.84(19) . 2_656 ?
N6 N5 N4 106.1(3) . . ?
N1 C5 C4 123.0(3) . . ?
N5 N6 C6 106.4(2) . . ?
N3 C6 C3 125.2(3) . . ?
N3 C6 N6 112.0(3) . . ?
N6 C6 C3 122.8(3) . . ?
N8 N7 C9 122.4(3) . . ?
N8 N7 N10 114.3(3) . . ?
N10 N7 C9 123.3(3) . . ?
C9 C7 C8 117.2(3) . . ?
N7 N8 N9 105.9(3) . . ?
N4 C8 C7 113.1(3) . . ?
N8 N9 C10 106.7(3) . . ?
N7 C9 C7 113.6(3) . . ?
N7 N10 C10 101.2(2) . . ?
N9 C10 N10 111.9(3) . . ?
N9 C10 C11 124.7(3) . . ?
N10 C10 C11 123.3(3) . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 C14 116.8(3) . . ?
C14 C11 C10 122.0(3) . . ?
C11 C12 C13 119.7(3) . . ?
N2 C13 C12 123.4(3) . . ?
C15 C14 C11 119.9(3) . . ?
N2 C15 C14 123.8(3) . . ?
O1 C16 C17 117.0(2) . . ?
O3 C16 O1 122.5(3) . . ?
O3 C16 C17 120.4(2) . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 C22 117.5(3) . . ?
C22 C17 C16 122.4(2) . . ?
C17 C18 C19 122.2(3) . . ?
C20 C19 C18 120.6(3) . . ?
C19 C20 C31 120.2(3) . 1_556 ?
C21 C20 C19 117.2(3) . . ?
C21 C20 C31 122.6(2) . 1_556 ?
C20 C21 C22 121.8(3) . . ?
C21 C22 C17 120.4(3) . . ?
C24 C23 C28 118.8(2) . . ?
C24 C23 C42 118.9(2) . . ?
C28 C23 C42 122.2(2) . . ?
C25 C24 C23 120.4(2) . . ?
C24 C25 C26 120.9(2) . . ?
C25 C26 C29 118.8(2) . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 C29 122.6(2) . . ?
C26 C27 C28 120.7(2) . . ?
C27 C28 C23 120.5(2) . . ?
C30 C29 C26 119.7(2) . . ?
C30 C29 C34 118.9(2) . . ?
C34 C29 C26 121.4(2) . . ?
C29 C30 C31 122.7(2) . . ?
C30 C31 C20 121.5(2) . 1_554 ?
C32 C31 C20 121.4(2) . 1_554 ?
C32 C31 C30 117.1(2) . . ?
C33 C32 C31 121.9(2) . . ?
C32 C33 C34 119.5(2) . . ?
C32 C33 C35 118.5(2) . . ?
C34 C33 C35 122.0(2) . . ?
C33 C34 C29 120.0(2) . . ?
C36 C35 C33 122.3(3) . . ?
C36 C35 C40 118.3(3) . . ?
C40 C35 C33 119.3(3) . . ?
C35 C36 C37 120.2(3) . . ?
C38 C37 C36 119.9(3) . . ?
C37 C38 C41 122.3(3) . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 C41 117.9(3) . . ?
C38 C39 C40 120.5(3) . . ?
C39 C40 C35 121.2(3) . . ?
O5 C41 C38 112.8(3) . . ?
O6 C41 O5 125.1(3) . . ?
O6 C41 C38 122.0(4) . . ?
O2 C42 O4 123.3(2) . . ?
O2 C42 C23 118.7(2) . . ?
O4 C42 C23 118.0(2) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1891345'
loop_
_audit_author_name
_audit_author_address
Liu
;China
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2018-01-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.25(C324 H248 Co12 N60 O52)'
_chemical_formula_sum            'C81 H62 Co3 N15 O13'
_chemical_formula_weight         1630.24
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.702(5)
_cell_length_b                   29.879(5)
_cell_length_c                   18.259(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.563(5)
_cell_angle_gamma                90
_cell_volume                     8287(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.070
_cell_measurement_theta_min      2.682
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41865
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.148
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5724
_reflns_number_total             7317
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     1088
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+11.8607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1270
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N6-C39 = N6A-C39A = C34-N3 = C34A-N3
 1.55 with sigma of 0.02
 C39A-C38A = C37A-C36A = C35A-C34A = C38A-C37A = C35A-C36A = C37A-C38A = C39-
 C38 = C37-C36 = C35-C34 = C38-C37 = C36-C35
 1.52 with sigma of 0.01
 C37B-C38B_$1
 1.52 with sigma of 0.02
 C36B-C37B
 1.52 with sigma of 0.02
 C37B-C36B = C35B-C34B = C39B-C38B
 1.52 with sigma of 0.02
 C36B-C35B
 1.52 with sigma of 0.02
 C39-C37 = C38-C35 = C36-C34
 2.52 with sigma of 0.04
 C38-C36
 2.52 with sigma of 0.04
 C37A-C39A = C36A-C34A
 2.52 with sigma of 0.04
 C38A-C36A = C37A-C35A
 2.52 with sigma of 0.04
 N7-C38A \\sim C38A-N9
 with sigma of 0.001
 C39A-N6A \\sim N6-C38A
 with sigma of 0.01
 N6A-C40A \\sim C40-N6
 with sigma of 0.02
 C39B-N3 \\sim N3-C34A
 with sigma of 0.01
 C34B-N3 \\sim N3-C34
 with sigma of 0.01
 C34A-N3 \\sim N6-C38A
 with sigma of 0.01
3. Rigid bond restraints
 N6, N7, N8, N9, N10, C40, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C34A, C35, C35A, C36, C36A, C37, C37A, C38, C38A, C39, C39A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C34 \\sim C34A \\sim C35 \\sim C35A \\sim C36 \\sim C36A \\sim C37 \\sim C37A
\\sim C38 \\sim C38A \\sim C39 \\sim C39A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C34B \\sim C35B \\sim C36B \\sim C37B \\sim C38B \\sim C39B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N6) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C40) \\sim
Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(N9) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C40) \\sim
Ueq, Uanis(N8) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(N9A) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(N7A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C41A)
\\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(N10A) \\sim Ueq,
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) N6A(0.25) N9A(0.25) N8A(0.25) C40A(0.25)
 N7A(0.25) N9(0.25) N6(0.25) N7(0.25) C40(0.25) N8(0.25) C34(0.25) H34A(0.25)
 H34B(0.25) C34A(0.25) H34C(0.25) H34D(0.25) C34B(0.25) H34E(0.25) H34F(0.25)
 C35(0.25) H35A(0.25) H35B(0.25) C35A(0.25) H35C(0.25) H35D(0.25) C35B(0.25)
 H35E(0.25) H35F(0.25) C36(0.25) H36A(0.25) H36B(0.25) C36A(0.25) H36C(0.25)
 H36D(0.25) C36B(0.25) H36E(0.25) H36F(0.25) C37(0.25) H37A(0.25) H37B(0.25)
 C37A(0.25) H37D(0.25) H37C(0.25) C37B(0.25) H37E(0.25) H37F(0.25) C38(0.25)
 H38A(0.25) H38B(0.25) C38A(0.25) H38C(0.25) H38D(0.25) C38B(0.25) H38E(0.25)
 H38F(0.25) C39(0.25) H39A(0.25) H39B(0.25) C39A(0.25) H39C(0.25) H39D(0.25)
 C39B(0.25) H39E(0.25) H39F(0.25) C41(0.25) C42(0.25) H42(0.25) C43(0.25)
 H43(0.25) N10(0.25) C44(0.25) H44(0.25) C45(0.25) H45(0.25) C45A(0.25)
 H45A(0.25) C41A(0.25) C42A(0.25) H42A(0.25) C43A(0.25) H43A(0.25) N10A(0.25)
 C44A(0.25) H44A(0.25)
7.a Rotating group:
 O1W(H1WA,H1WB)
7.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C34A(H34C,H34D), C34B(H34E,H34F), C35(H35A,H35B), C35A(H35C,
 H35D), C35B(H35E,H35F), C36(H36A,H36B), C36A(H36C,H36D), C36B(H36E,H36F),
 C37(H37A,H37B), C37A(H37D,H37C), C38(H38A,H38B), C38A(H38C,H38D), C39(H39A,
 H39B), C39A(H39C,H39D), C39B(H39E,H39F)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C31(H31), C32(H32), C42(H42), C43(H43), C44(H44), C45(H45),
 C45A(H45A), C42A(H42A), C43A(H43A), C44A(H44A)
7.d Fitted pentagon refined as free rotating group:
 N6A(N9A,N8A,C40A,N7A), N9(N6,N7,C40,N8)
7.e Fitted hexagon refined as free rotating group:
 C41(C42,C43,N10,C44,C45), C45A(C41A,C42A,C43A,N10A,C44A)
7.f X=CH2 refined with riding coordinates:
 C37B(H37E,H37F), C38B(H38E,H38F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.5000 0.67100(2) 0.2500 0.02689(15) Uani 1 2 d S TU P . .
Co2 Co 0.59048(3) 0.60329(2) 0.40354(3) 0.03138(13) Uani 1 1 d . U . . .
O1 O 0.69790(13) 0.63147(7) 0.39915(14) 0.0419(5) Uani 1 1 d . U . . .
O2 O 0.62963(13) 0.67113(8) 0.28736(13) 0.0448(6) Uani 1 1 d . U . . .
O3 O 0.51611(13) 0.66596(6) 0.37613(12) 0.0342(5) Uani 1 1 d . U . . .
O4 O 0.46157(14) 0.60583(6) 0.40598(14) 0.0427(5) Uani 1 1 d . U . . .
O5 O 1.10879(17) 1.03090(7) 0.28463(15) 0.0503(6) Uani 1 1 d . U . . .
O6 O 1.09365(14) 1.03768(6) 0.39939(13) 0.0392(5) Uani 1 1 d . U . . .
O1W O 0.5000 0.59923(9) 0.2500 0.0421(8) Uani 1 2 d S TU P . .
H1WA H 0.5452 0.5889 0.2913 0.063 Uiso 0.5 1 d GR . . . .
H1WB H 0.4552 0.5889 0.2575 0.063 Uiso 0.5 1 d GR . . . .
N1 N 0.65249(18) 0.60784(8) 0.52918(17) 0.0403(6) Uani 1 1 d . U . . .
N2 N 0.8443(3) 0.58094(12) 0.8270(2) 0.0774(11) Uani 1 1 d . U . . .
N3 N 0.8883(3) 0.60101(15) 0.8972(2) 0.0993(14) Uani 1 1 d D U . . .
N4 N 0.8833(3) 0.64465(14) 0.8947(2) 0.0941(14) Uani 1 1 d . U . . .
N5 N 0.8350(3) 0.65498(12) 0.8196(2) 0.0755(10) Uani 1 1 d . U . . .
N6A N 1.0035(11) 0.4517(3) 1.2685(7) 0.075(5) Uani 0.25 1 d D U . A -2
N9A N 1.0534(10) 0.4465(3) 1.3527(6) 0.086(4) Uani 0.25 1 d G U . A -2
N8A N 1.0679(9) 0.4000(3) 1.3693(5) 0.081(4) Uani 0.25 1 d G U . A -2
C40A C 1.0269(9) 0.3765(2) 1.2954(7) 0.061(4) Uani 0.25 1 d DG U . A -2
N7A N 0.9871(10) 0.4084(3) 1.2331(5) 0.058(3) Uani 0.25 1 d G U . A -2
N9 N 1.0144(9) 0.4500(3) 1.2883(8) 0.066(4) Uani 0.25 1 d D U . B -1
N6 N 0.9527(8) 0.4522(2) 1.2065(8) 0.065(3) Uani 0.25 1 d DG U . B -1
N7 N 0.9447(10) 0.4087(3) 1.1729(7) 0.074(4) Uani 0.25 1 d DG U . B -1
C40 C 1.0016(12) 0.3796(2) 1.2339(9) 0.050(4) Uani 0.25 1 d DG U . B -1
N8 N 1.0447(9) 0.4052(3) 1.3052(8) 0.074(4) Uani 0.25 1 d G U . B -1
C1 C 1.08772(18) 0.82198(9) 0.37420(18) 0.0295(6) Uani 1 1 d . U . . .
C2 C 1.01486(18) 0.80049(9) 0.37604(18) 0.0306(6) Uani 1 1 d . U . . .
H2 H 0.9663 0.8173 0.3720 0.037 Uiso 1 1 calc R . . . .
C3 C 1.01346(18) 0.75420(9) 0.38386(18) 0.0291(6) Uani 1 1 d . U . . .
C4 C 1.08722(18) 0.72931(9) 0.39124(18) 0.0315(6) Uani 1 1 d . U . . .
H4 H 1.0869 0.6984 0.3977 0.038 Uiso 1 1 calc R . . . .
C5 C 1.16116(18) 0.74974(9) 0.38910(17) 0.0287(6) Uani 1 1 d . U . . .
C6 C 1.15933(19) 0.79622(9) 0.37964(18) 0.0315(6) Uani 1 1 d . U . . .
H6 H 1.2076 0.8104 0.3769 0.038 Uiso 1 1 calc R . . . .
C7 C 1.08950(18) 0.87135(9) 0.36579(18) 0.0299(6) Uani 1 1 d . U . . .
C8 C 1.1165(2) 0.89067(9) 0.3107(2) 0.0376(7) Uani 1 1 d . U . . .
H8 H 1.1334 0.8723 0.2784 0.045 Uiso 1 1 calc R . . . .
C9 C 1.1190(2) 0.93655(10) 0.3027(2) 0.0374(7) Uani 1 1 d . U . . .
H9 H 1.1362 0.9487 0.2646 0.045 Uiso 1 1 calc R . . . .
C10 C 1.09573(19) 0.96475(9) 0.35162(18) 0.0317(6) Uani 1 1 d . U . . .
C11 C 1.0678(2) 0.94574(9) 0.40626(19) 0.0380(7) Uani 1 1 d . U . . .
H11 H 1.0519 0.9641 0.4391 0.046 Uiso 1 1 calc R . . . .
C12 C 1.0634(2) 0.89990(9) 0.4126(2) 0.0385(7) Uani 1 1 d . U . . .
H12 H 1.0428 0.8878 0.4484 0.046 Uiso 1 1 calc R . . . .
C13 C 1.1000(2) 1.01445(9) 0.34394(19) 0.0346(7) Uani 1 1 d . U . . .
C14 C 0.93305(18) 0.73122(9) 0.38004(18) 0.0314(6) Uani 1 1 d . U . . .
C15 C 0.85138(19) 0.74258(10) 0.31935(19) 0.0368(7) Uani 1 1 d . U . . .
H15 H 0.8476 0.7658 0.2842 0.044 Uiso 1 1 calc R . . . .
C16 C 0.77627(19) 0.71988(10) 0.31071(19) 0.0373(7) Uani 1 1 d . U . . .
H16 H 0.7226 0.7279 0.2697 0.045 Uiso 1 1 calc R . . . .
C17 C 0.77954(18) 0.68521(9) 0.36230(18) 0.0307(6) Uani 1 1 d . U . . .
C18 C 0.85980(19) 0.67443(10) 0.4242(2) 0.0394(7) Uani 1 1 d . U . . .
H18 H 0.8628 0.6518 0.4603 0.047 Uiso 1 1 calc R . . . .
C19 C 0.93528(19) 0.69687(10) 0.4328(2) 0.0401(7) Uani 1 1 d . U . . .
H19 H 0.9887 0.6890 0.4745 0.048 Uiso 1 1 calc R . . . .
C20 C 0.69635(18) 0.66072(9) 0.34910(18) 0.0308(6) Uani 1 1 d . U . . .
C21 C 1.23826(19) 0.72313(9) 0.39339(18) 0.0303(6) Uani 1 1 d . U . . .
C22 C 1.2340(2) 0.67693(10) 0.3836(3) 0.0591(11) Uani 1 1 d . U . . .
H22 H 1.1823 0.6621 0.3763 0.071 Uiso 1 1 calc R . . . .
C23 C 1.3044(2) 0.65236(10) 0.3843(3) 0.0553(10) Uani 1 1 d . U . . .
H23 H 1.2997 0.6214 0.3790 0.066 Uiso 1 1 calc R . . . .
C24 C 1.38131(18) 0.67320(9) 0.39282(17) 0.0301(6) Uani 1 1 d . U . . .
C25 C 1.3869(2) 0.71903(10) 0.4030(2) 0.0391(7) Uani 1 1 d . U . . .
H25 H 1.4383 0.7338 0.4090 0.047 Uiso 1 1 calc R . . . .
C26 C 1.31719(19) 0.74316(9) 0.4045(2) 0.0384(7) Uani 1 1 d . U . . .
H26 H 1.3234 0.7739 0.4132 0.046 Uiso 1 1 calc R . . . .
C27 C 0.45566(19) 0.64669(9) 0.39132(17) 0.0317(6) Uani 1 1 d . U . . .
C28 C 0.6723(3) 0.57135(11) 0.5765(2) 0.0500(9) Uani 1 1 d . U . . .
H28 H 0.6501 0.5439 0.5528 0.060 Uiso 1 1 calc R . . . .
C29 C 0.7232(3) 0.57251(12) 0.6571(2) 0.0517(9) Uani 1 1 d . U . . .
H29 H 0.7358 0.5463 0.6872 0.062 Uiso 1 1 calc R . . . .
C30 C 0.7559(2) 0.61298(11) 0.6940(2) 0.0443(8) Uani 1 1 d . U . . .
C31 C 0.7338(3) 0.65067(12) 0.6466(2) 0.0534(9) Uani 1 1 d . U . . .
H31 H 0.7534 0.6786 0.6694 0.064 Uiso 1 1 calc R . . . .
C32 C 0.6827(2) 0.64692(11) 0.5658(2) 0.0512(9) Uani 1 1 d . U . . .
H32 H 0.6683 0.6729 0.5349 0.061 Uiso 1 1 calc R . . . .
C33 C 0.8118(2) 0.61611(13) 0.7793(2) 0.0530(9) Uani 1 1 d . U . . .
C34 C 0.950(2) 0.5766(19) 0.9733(17) 0.118(5) Uani 0.25 1 d D U . B -1
H34A H 0.9543 0.5454 0.9607 0.142 Uiso 0.25 1 calc R . . B -1
H34B H 1.0089 0.5895 0.9916 0.142 Uiso 0.25 1 calc R . . B -1
C34A C 0.906(2) 0.5764(11) 0.9740(14) 0.122(4) Uani 0.25 1 d D U . A -2
H34C H 0.9512 0.5927 1.0177 0.147 Uiso 0.25 1 calc R . . A -2
H34D H 0.9307 0.5474 0.9708 0.147 Uiso 0.25 1 calc R . . A -2
C34B C 0.933(2) 0.5694(15) 0.969(2) 0.135(6) Uani 0.25 1 d D U . B 1
H34E H 0.9705 0.5487 0.9561 0.162 Uiso 0.25 1 calc R . . B 1
H34F H 0.9711 0.5869 1.0152 0.162 Uiso 0.25 1 calc R . . B 1
C35 C 0.9194(17) 0.5799(8) 1.0401(14) 0.121(4) Uani 0.25 1 d D U . B -1
H35A H 0.9598 0.5623 1.0850 0.145 Uiso 0.25 1 calc R . . B -1
H35B H 0.9263 0.6108 1.0578 0.145 Uiso 0.25 1 calc R . . B -1
C35A C 0.8295(19) 0.5687(8) 0.9966(16) 0.127(4) Uani 0.25 1 d D U . A -2
H35C H 0.7766 0.5707 0.9469 0.153 Uiso 0.25 1 calc R . . A -2
H35D H 0.8285 0.5941 1.0291 0.153 Uiso 0.25 1 calc R . . A -2
C35B C 0.869(2) 0.5428(10) 0.9910(15) 0.140(6) Uani 0.25 1 d D U . B 1
H35E H 0.8979 0.5365 1.0483 0.168 Uiso 0.25 1 calc R . . B 1
H35F H 0.8196 0.5623 0.9831 0.168 Uiso 0.25 1 calc R . . B 1
C36 C 0.8280(17) 0.5659(7) 1.0263(17) 0.128(4) Uani 0.25 1 d D U . B -1
H36A H 0.7855 0.5854 0.9868 0.153 Uiso 0.25 1 calc R . . B -1
H36B H 0.8207 0.5685 1.0762 0.153 Uiso 0.25 1 calc R . . B -1
C36A C 0.8183(19) 0.5273(7) 1.0402(12) 0.134(4) Uani 0.25 1 d D U . A -2
H36C H 0.7575 0.5233 1.0321 0.160 Uiso 0.25 1 calc R . . A -2
H36D H 0.8386 0.5004 1.0232 0.160 Uiso 0.25 1 calc R . . A -2
C36B C 0.8318(19) 0.4994(9) 0.9491(16) 0.154(7) Uani 0.25 1 d D U . B 1
H36E H 0.8000 0.4844 0.9761 0.185 Uiso 0.25 1 calc R . . B 1
H36F H 0.7909 0.5052 0.8939 0.185 Uiso 0.25 1 calc R . . B 1
C37 C 0.8116(19) 0.5177(7) 0.9967(14) 0.129(4) Uani 0.25 1 d D U . B -1
H37A H 0.7544 0.5082 0.9927 0.155 Uiso 0.25 1 calc R . . B -1
H37B H 0.8108 0.5161 0.9433 0.155 Uiso 0.25 1 calc R . . B -1
C37A C 0.877(2) 0.5392(6) 1.1272(12) 0.140(4) Uani 0.25 1 d D U . A -2
H37D H 0.9224 0.5604 1.1305 0.168 Uiso 0.25 1 calc R . . A -2
H37C H 0.8432 0.5513 1.1547 0.168 Uiso 0.25 1 calc R . . A -2
C37B C 0.905(2) 0.4699(10) 0.9503(14) 0.160(8) Uani 0.25 1 d D U . B 1
H37E H 0.9630 0.4798 0.9747 0.192 Uiso 0.25 1 calc R . . B 1
H37F H 0.8924 0.4417 0.9265 0.192 Uiso 0.25 1 calc R . . B 1
C38 C 0.8813(18) 0.4863(7) 1.0521(14) 0.133(4) Uani 0.25 1 d D U . B -1
H38A H 0.8699 0.4566 1.0284 0.160 Uiso 0.25 1 calc R . . B -1
H38B H 0.9380 0.4959 1.0549 0.160 Uiso 0.25 1 calc R . . B -1
C38A C 0.916(2) 0.4937(5) 1.1608(12) 0.137(5) Uani 0.25 1 d D U . A -2
H38C H 0.8764 0.4788 1.1797 0.164 Uiso 0.25 1 calc R . . A -2
H38D H 0.9180 0.4758 1.1173 0.164 Uiso 0.25 1 calc R . . A -2
C38B C 1.0377(18) 0.5553(9) 0.9696(13) 0.136(6) Uani 0.25 1 d D U . A 2
H38E H 1.0429 0.5502 0.9215 0.163 Uiso 0.25 1 calc R . . A 2
H38F H 1.0801 0.5442 1.0177 0.163 Uiso 0.25 1 calc R . . A 2
C39 C 0.888(2) 0.4830(8) 1.1368(12) 0.134(5) Uani 0.25 1 d D U . B -1
H39A H 0.8290 0.4751 1.1312 0.161 Uiso 0.25 1 calc R . . B -1
H39B H 0.8984 0.5132 1.1580 0.161 Uiso 0.25 1 calc R . . B -1
C39A C 1.0069(16) 0.4947(5) 1.2290(13) 0.125(6) Uani 0.25 1 d D U . A -2
H39C H 1.0528 0.4947 1.2094 0.150 Uiso 0.25 1 calc R . . A -2
H39D H 1.0148 0.5201 1.2644 0.150 Uiso 0.25 1 calc R . . A -2
C39B C 0.960(2) 0.582(2) 0.9696(16) 0.132(6) Uani 0.25 1 d D U . A 2
H39E H 0.9317 0.5623 0.9944 0.159 Uiso 0.25 1 calc R . . A 2
H39F H 0.9851 0.6064 1.0065 0.159 Uiso 0.25 1 calc R . . A 2
C41 C 0.996(2) 0.3345(3) 1.256(2) 0.038(4) Uani 0.25 1 d . U . B -1
C42 C 1.046(2) 0.3128(6) 1.328(2) 0.045(5) Uani 0.25 1 d G U . B -1
H42 H 1.0778 0.3294 1.3740 0.054 Uiso 0.25 1 calc R . . B -1
C43 C 1.048(2) 0.2664(6) 1.3310(14) 0.047(5) Uani 0.25 1 d G U . B -1
H43 H 1.0816 0.2518 1.3792 0.057 Uiso 0.25 1 calc R . . B -1
N10 N 1.001(2) 0.2415(3) 1.2622(14) 0.033(6) Uani 0.25 1 d G U . B -1
C44 C 0.951(2) 0.2632(6) 1.1901(15) 0.034(5) Uani 0.25 1 d G U . B -1
H44 H 0.9188 0.2466 1.1441 0.041 Uiso 0.25 1 calc R . . B -1
C45 C 0.948(2) 0.3097(6) 1.187(2) 0.042(5) Uani 0.25 1 d G U . B -1
H45 H 0.9151 0.3242 1.1388 0.050 Uiso 0.25 1 calc R . . B -1
C45A C 0.9700(13) 0.3157(4) 1.2119(8) 0.046(5) Uani 0.25 1 d . U . A -2
H45A H 0.9379 0.3350 1.1699 0.055 Uiso 0.25 1 calc R . . A -2
C41A C 1.0218(12) 0.3328(3) 1.2878(9) 0.041(4) Uani 0.25 1 d G U . A -2
C42A C 1.0697(10) 0.3040(4) 1.3504(8) 0.048(4) Uani 0.25 1 d G U . A -2
H42A H 1.1044 0.3154 1.4012 0.058 Uiso 0.25 1 calc R . . A -2
C43A C 1.0660(13) 0.2580(4) 1.3372(11) 0.054(5) Uani 0.25 1 d G U . A -2
H43A H 1.0980 0.2387 1.3792 0.065 Uiso 0.25 1 calc R . . A -2
N10A N 1.0142(14) 0.2410(3) 1.2614(13) 0.031(5) Uani 0.25 1 d G U . A -2
C44A C 0.9662(13) 0.2698(5) 1.1987(10) 0.034(5) Uani 0.25 1 d G U . A -2
H44A H 0.9316 0.2584 1.1479 0.040 Uiso 0.25 1 calc R . . A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.981(2) . ?
Co1 O2 1.981(2) 2_655 ?
Co1 O3 2.210(2) 2_655 ?
Co1 O3 2.210(2) . ?
Co1 O1W 2.144(3) . ?
Co2 O1 2.014(2) . ?
Co2 O3 2.187(2) . ?
Co2 O4 2.173(2) . ?
Co2 O6 1.9634(19) 3_445 ?
Co2 N1 2.092(3) . ?
O1 C20 1.257(3) . ?
O2 C20 1.251(3) . ?
O3 C27 1.289(3) . ?
O4 C27 1.245(3) . ?
O5 C13 1.252(4) . ?
O6 Co2 1.9634(19) 3 ?
O6 C13 1.268(4) . ?
N1 C28 1.344(4) . ?
N1 C32 1.336(4) . ?
N2 N3 1.327(5) . ?
N2 C33 1.328(5) . ?
N3 N4 1.306(5) . ?
N3 C34 1.529(14) . ?
N3 C34A 1.499(11) . ?
N3 C34B 1.532(15) . ?
N3 C39B 1.484(12) . ?
N4 N5 1.307(5) . ?
N5 C33 1.342(5) . ?
N6A N9A 1.4200 . ?
N6A N7A 1.4200 . ?
N6A C39A 1.487(11) . ?
N9A N8A 1.4200 . ?
N8A C40A 1.4200 . ?
C40A N7A 1.4200 . ?
C40A C41A 1.312(11) . ?
N9 N6 1.4200 . ?
N9 N8 1.4200 . ?
N6 N7 1.4200 . ?
N6 C39 1.580(16) . ?
N7 C40 1.4200 . ?
C40 N8 1.4200 . ?
C40 C41 1.420(16) . ?
C1 C2 1.389(4) . ?
C1 C6 1.391(4) . ?
C1 C7 1.485(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.397(4) . ?
C3 C14 1.484(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.398(4) . ?
C5 C21 1.488(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.399(4) . ?
C8 C9 1.381(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.386(4) . ?
C10 C13 1.496(4) . ?
C11 C12 1.379(4) . ?
C14 C15 1.395(4) . ?
C14 C19 1.398(4) . ?
C15 C16 1.376(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.385(4) . ?
C17 C20 1.499(4) . ?
C18 C19 1.378(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.384(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.380(4) . ?
C24 C27 1.483(4) 1_655 ?
C25 C26 1.380(4) . ?
C27 C24 1.483(4) 1_455 ?
C28 C29 1.361(5) . ?
C29 C30 1.382(5) . ?
C30 C31 1.374(5) . ?
C30 C33 1.448(5) . ?
C31 C32 1.367(5) . ?
C34 C35 1.516(10) . ?
C34 C35B 1.83(7) . ?
C34A C35A 1.517(10) . ?
C34A C39B 0.95(5) . ?
C34B C35 1.45(6) . ?
C34B C35B 1.52(2) . ?
C35 C35B 1.45(3) . ?
C35 C36 1.499(10) . ?
C35A C36A 1.525(10) . ?
C35B C36 1.31(4) . ?
C35B C36B 1.503(19) . ?
C35B C37 1.25(4) . ?
C35B C38 1.99(3) . ?
C36 C37 1.523(10) . ?
C36A C37A 1.521(10) . ?
C36B C37 1.19(4) . ?
C36B C37B 1.500(14) . ?
C36B C38 1.75(3) . ?
C37 C38 1.510(10) . ?
C37A C38A 1.521(7) . ?
C38 C39 1.508(10) . ?
C38A C39A 1.514(10) . ?
C38B C37B 1.568(18) 5_767 ?
C38B C39B 1.52(2) . ?
C41 C42 1.3900 . ?
C41 C45 1.3900 . ?
C42 C43 1.3900 . ?
C43 N10 1.3900 . ?
N10 Co1 2.119(9) 3_546 ?
N10 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45A C41A 1.3900 . ?
C45A C44A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A N10A 1.3900 . ?
N10A Co1 2.104(10) 3_546 ?
N10A C44A 1.3900 . ?

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
O2 Co1 O2 179.77(14) . 2_655 ?
O2 Co1 O3 90.07(8) . 2_655 ?
O2 Co1 O3 89.95(8) . . ?
O2 Co1 O3 89.94(8) 2_655 2_655 ?
O2 Co1 O3 90.07(8) 2_655 . ?
O2 Co1 O1W 90.11(7) 2_655 . ?
O2 Co1 O1W 90.12(7) . . ?
O3 Co1 O3 172.19(10) 2_655 . ?
O1W Co1 O3 86.09(5) . . ?
O1W Co1 O3 86.09(5) . 2_655 ?
O1 Co2 O3 93.64(8) . . ?
O1 Co2 O4 153.25(8) . . ?
O1 Co2 N1 88.48(10) . . ?
O4 Co2 O3 60.10(7) . . ?
O6 Co2 O1 112.16(9) 3_445 . ?
O6 Co2 O3 150.22(8) 3_445 . ?
O6 Co2 O4 94.50(8) 3_445 . ?
O6 Co2 N1 95.63(9) 3_445 . ?
N1 Co2 O3 99.82(9) . . ?
N1 Co2 O4 91.05(10) . . ?
C20 O1 Co2 124.78(18) . . ?
C20 O2 Co1 138.28(19) . . ?
Co2 O3 Co1 96.22(7) . . ?
C27 O3 Co1 119.20(18) . . ?
C27 O3 Co2 89.41(16) . . ?
C27 O4 Co2 91.18(17) . . ?
C13 O6 Co2 126.15(19) . 3 ?
C28 N1 Co2 121.9(2) . . ?
C32 N1 Co2 121.2(2) . . ?
C32 N1 C28 116.5(3) . . ?
N3 N2 C33 100.8(4) . . ?
N2 N3 C34 124(2) . . ?
N2 N3 C34A 119.8(16) . . ?
N2 N3 C34B 115(2) . . ?
N2 N3 C39B 127(2) . . ?
N4 N3 N2 114.6(4) . . ?
N4 N3 C34 121(2) . . ?
N4 N3 C34A 120.6(15) . . ?
N4 N3 C34B 130(2) . . ?
N4 N3 C39B 116(3) . . ?
C34 N3 C34B 13(3) . . ?
C39B N3 C34A 37(2) . . ?
N3 N4 N5 106.0(4) . . ?
N4 N5 C33 106.4(4) . . ?
N9A N6A C39A 119.7(12) . . ?
N7A N6A N9A 108.0 . . ?
N7A N6A C39A 127.2(12) . . ?
N6A N9A N8A 108.0 . . ?
C40A N8A N9A 108.0 . . ?
N8A C40A N7A 108.0 . . ?
C41A C40A N8A 125.3(10) . . ?
C41A C40A N7A 126.5(9) . . ?
N6A N7A C40A 108.0 . . ?
N6 N9 N8 108.0 . . ?
N9 N6 C39 146.0(12) . . ?
N7 N6 N9 108.0 . . ?
N7 N6 C39 106.0(12) . . ?
C40 N7 N6 108.0 . . ?
N7 C40 C41 134(2) . . ?
N8 C40 N7 108.0 . . ?
N8 C40 C41 108.6(18) . . ?
C40 N8 N9 108.0 . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 C7 121.2(2) . . ?
C6 C1 C7 120.2(2) . . ?
C1 C2 C3 121.0(2) . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 C14 120.6(2) . . ?
C4 C3 C14 120.2(2) . . ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C21 121.5(2) . . ?
C6 C5 C21 120.8(2) . . ?
C1 C6 C5 122.2(2) . . ?
C8 C7 C1 121.0(2) . . ?
C8 C7 C12 117.8(2) . . ?
C12 C7 C1 121.2(3) . . ?
C9 C8 C7 121.4(3) . . ?
C8 C9 C10 120.3(3) . . ?
C9 C10 C13 120.2(3) . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 C13 121.2(3) . . ?
C12 C11 C10 120.9(3) . . ?
C11 C12 C7 120.9(3) . . ?
O5 C13 O6 123.7(3) . . ?
O5 C13 C10 119.9(3) . . ?
O6 C13 C10 116.5(3) . . ?
C15 C14 C3 119.4(3) . . ?
C15 C14 C19 117.6(3) . . ?
C19 C14 C3 122.9(3) . . ?
C16 C15 C14 121.0(3) . . ?
C15 C16 C17 120.9(3) . . ?
C16 C17 C20 118.9(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C20 122.4(3) . . ?
C19 C18 C17 120.6(3) . . ?
C18 C19 C14 121.2(3) . . ?
O1 C20 C17 119.0(3) . . ?
O2 C20 O1 124.7(3) . . ?
O2 C20 C17 116.3(3) . . ?
C22 C21 C5 121.8(3) . . ?
C26 C21 C5 121.8(2) . . ?
C26 C21 C22 116.3(3) . . ?
C23 C22 C21 121.9(3) . . ?
C24 C23 C22 120.7(3) . . ?
C23 C24 C25 118.1(3) . . ?
C23 C24 C27 120.4(3) . 1_655 ?
C25 C24 C27 121.5(3) . 1_655 ?
C26 C25 C24 120.7(3) . . ?
C25 C26 C21 122.1(3) . . ?
O3 C27 C24 120.2(3) . 1_455 ?
O4 C27 O3 119.0(3) . . ?
O4 C27 C24 120.8(3) . 1_455 ?
N1 C28 C29 123.4(3) . . ?
C28 C29 C30 119.5(3) . . ?
C29 C30 C33 121.9(3) . . ?
C31 C30 C29 117.5(3) . . ?
C31 C30 C33 120.6(3) . . ?
C32 C31 C30 119.7(3) . . ?
N1 C32 C31 123.2(3) . . ?
N2 C33 N5 112.3(4) . . ?
N2 C33 C30 124.0(3) . . ?
N5 C33 C30 123.7(4) . . ?
N3 C34 C35B 99(2) . . ?
C35 C34 N3 111.7(17) . . ?
C35 C34 C35B 50.4(16) . . ?
N3 C34A C35A 117.8(18) . . ?
C39B C34A N3 70.6(11) . . ?
C39B C34A C35A 170(3) . . ?
C35 C34B N3 115(3) . . ?
C35 C34B C35B 59(2) . . ?
C35B C34B N3 113(2) . . ?
C34B C35 C34 13(3) . . ?
C34B C35 C35B 63.3(18) . . ?
C34B C35 C36 109(2) . . ?
C35B C35 C34 76(3) . . ?
C35B C35 C36 52.8(19) . . ?
C36 C35 C34 121(2) . . ?
C34A C35A C36A 124(2) . . ?
C34 C35B C38 131(2) . . ?
C34B C35B C34 5(3) . . ?
C34B C35B C38 132(2) . . ?
C35 C35B C34 53.5(19) . . ?
C35 C35B C34B 58(3) . . ?
C35 C35B C36B 169(3) . . ?
C35 C35B C38 113.8(19) . . ?
C36 C35B C34 112(2) . . ?
C36 C35B C34B 115(3) . . ?
C36 C35B C35 65.4(14) . . ?
C36 C35B C36B 121(3) . . ?
C36 C35B C38 97(2) . . ?
C36B C35B C34 125(3) . . ?
C36B C35B C34B 120(3) . . ?
C36B C35B C38 58.4(15) . . ?
C37 C35B C34 174(3) . . ?
C37 C35B C34B 169(3) . . ?
C37 C35B C35 132(3) . . ?
C37 C35B C36 73(2) . . ?
C37 C35B C36B 50.0(18) . . ?
C37 C35B C38 49.5(13) . . ?
C35 C36 C37 110(2) . . ?
C35B C36 C35 61.8(19) . . ?
C35B C36 C37 51.8(19) . . ?
C37A C36A C35A 100.9(16) . . ?
C35B C36B C38 74.7(17) . . ?
C37 C36B C35B 54(2) . . ?
C37 C36B C37B 138(3) . . ?
C37 C36B C38 58.0(14) . . ?
C37B C36B C35B 110(3) . . ?
C37B C36B C38 80.6(18) . . ?
C35B C37 C36 55.5(19) . . ?
C35B C37 C38 91(2) . . ?
C36B C37 C35B 76(3) . . ?
C36B C37 C36 129(3) . . ?
C36B C37 C38 80(2) . . ?
C38 C37 C36 112.0(18) . . ?
C38A C37A C36A 101.2(14) . . ?
C36B C38 C35B 46.9(9) . . ?
C37 C38 C35B 39.1(16) . . ?
C37 C38 C36B 41.8(14) . . ?
C39 C38 C35B 125.3(17) . . ?
C39 C38 C36B 156(2) . . ?
C39 C38 C37 115.7(18) . . ?
C39A C38A C37A 115.4(15) . . ?
C38 C39 N6 127(2) . . ?
N6A C39A C38A 98.9(11) . . ?
N3 C39B C38B 125(2) . . ?
C34A C39B N3 72.3(12) . . ?
C34A C39B C38B 139(6) . . ?
C42 C41 C40 129(2) . . ?
C42 C41 C45 120.0 . . ?
C45 C41 C40 109(2) . . ?
C41 C42 C43 120.0 . . ?
N10 C43 C42 120.0 . . ?
C43 N10 Co1 127.0(11) . 3_546 ?
C43 N10 C44 120.0 . . ?
C44 N10 Co1 112.9(11) . 3_546 ?
N10 C44 C45 120.0 . . ?
C44 C45 C41 120.0 . . ?
C41A C45A C44A 120.0 . . ?
C40A C41A C45A 117.2(10) . . ?
C40A C41A C42A 122.6(10) . . ?
C42A C41A C45A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C42A C43A N10A 120.0 . . ?
C43A N10A Co1 117.4(10) . 3_546 ?
C44A N10A Co1 122.1(9) . 3_546 ?
C44A N10A C43A 120.0 . . ?
N10A C44A C45A 120.0 . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1891346'
loop_
_audit_author_name
_audit_author_address
Liu
;China
China
;
_audit_update_record             
;
2019-07-11 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2019-07-06
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C288 H208 Cu8 N40 O48), 2(C2 H3 N)'
_chemical_formula_sum            'C148 H110 Cu4 N22 O24'
_chemical_formula_weight         2834.73
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   27.306(5)
_cell_length_b                   8.903(5)
_cell_length_c                   28.816(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.788(5)
_cell_angle_gamma                90
_cell_volume                     6997(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.438
_cell_measurement_theta_min      2.406
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.910
_exptl_transmission_factor_min   0.857
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19480
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         1.415
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4288
_reflns_number_total             6209
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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         0.587
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.026
_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)+(0.0640P)²+10.8607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C39-C38
 1.52 with sigma of 0.02
 C38-C37
 1.52 with sigma of 0.02
 C34-C35 = C36-C35
 1.52 with sigma of 0.02
3. Rigid bond restraints
 C34, C38, C39, C37, C36, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C34 \\sim C38 \\sim C39 \\sim C37 \\sim C36 \\sim C35: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(N6) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) N6(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C28(H28),
  C29(H29), C31(H31), C32(H32)
6.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
6.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_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
Cu1 Cu 0.53430(2) -0.39518(5) 0.50219(2) 0.02485(15) Uani 1 1 d . . . . .
O5 O 0.55809(10) -0.5225(3) 0.55376(9) 0.0403(7) Uani 1 1 d . . . . .
O1 O 0.57073(10) -0.5178(3) 0.45904(9) 0.0403(7) Uani 1 1 d . . . . .
O2 O 0.50005(10) -0.2998(3) 0.44844(9) 0.0385(7) Uani 1 1 d . . . . .
O3 O 0.05156(13) 0.1132(6) 0.78246(15) 0.1026(17) Uani 1 1 d . . . . .
H3 H 0.0225 0.1367 0.7818 0.154 Uiso 1 1 calc R . . . .
O4 O 0.04356(14) 0.1835(6) 0.70814(17) 0.1021(16) Uani 1 1 d . . . . .
O6 O 0.48714(10) -0.3051(3) 0.54315(9) 0.0429(7) Uani 1 1 d . . . . .
N1 N 0.58506(12) -0.2125(4) 0.51898(11) 0.0349(8) Uani 1 1 d . . . . .
N2 N 0.70766(16) 0.1513(5) 0.59804(15) 0.0651(12) Uani 1 1 d . . . . .
N3 N 0.73047(18) 0.2808(6) 0.59868(18) 0.0797(15) Uani 1 1 d . . . . .
N4 N 0.6820(2) 0.2747(5) 0.53571(17) 0.0885(17) Uani 1 1 d . . . . .
N5 N 0.7152(2) 0.3493(6) 0.56110(19) 0.0942(18) Uani 1 1 d . . . . .
C1 C 0.61051(18) -0.2115(5) 0.55881(16) 0.0548(13) Uani 1 1 d . . . . .
H1 H 0.6077 -0.2940 0.5783 0.066 Uiso 1 1 calc R . . . .
C2 C 0.64101(18) -0.0969(5) 0.57360(16) 0.0553(13) Uani 1 1 d . . . . .
H2 H 0.6584 -0.1029 0.6021 0.066 Uiso 1 1 calc R . . . .
C3 C 0.64535(15) 0.0263(5) 0.54575(15) 0.0400(10) Uani 1 1 d . . . . .
C4 C 0.6179(2) 0.0288(6) 0.50533(19) 0.0719(17) Uani 1 1 d . . . . .
H4 H 0.6189 0.1116 0.4857 0.086 Uiso 1 1 calc R . . . .
C5 C 0.5884(2) -0.0914(6) 0.49353(18) 0.0675(16) Uani 1 1 d . . . . .
H5 H 0.5697 -0.0867 0.4657 0.081 Uiso 1 1 calc R . . . .
C6 C 0.67862(17) 0.1501(5) 0.55946(16) 0.0474(12) Uani 1 1 d . . . . .
C7 C 0.44787(15) -0.3610(4) 0.55568(13) 0.0321(9) Uani 1 1 d . . . . .
C8 C 0.42129(14) -0.2743(4) 0.59109(12) 0.0329(9) Uani 1 1 d . . . . .
C9 C 0.44576(16) -0.1604(5) 0.61564(14) 0.0442(11) Uani 1 1 d . . . . .
H9 H 0.4778 -0.1363 0.6091 0.053 Uiso 1 1 calc R . . . .
C10 C 0.42260(16) -0.0832(5) 0.64960(15) 0.0470(12) Uani 1 1 d . . . . .
H10 H 0.4395 -0.0073 0.6657 0.056 Uiso 1 1 calc R . . . .
C11 C 0.37509(14) -0.1151(5) 0.66041(13) 0.0338(9) Uani 1 1 d . . . . .
C12 C 0.35055(15) -0.2271(5) 0.63494(13) 0.0407(10) Uani 1 1 d . . . . .
H12 H 0.3181 -0.2489 0.6407 0.049 Uiso 1 1 calc R . . . .
C13 C 0.37387(15) -0.3067(5) 0.60097(13) 0.0383(10) Uani 1 1 d . . . . .
H13 H 0.3571 -0.3828 0.5848 0.046 Uiso 1 1 calc R . . . .
C14 C 0.35080(14) -0.0380(4) 0.69895(13) 0.0335(9) Uani 1 1 d . . . . .
C15 C 0.37860(15) 0.0169(5) 0.73709(13) 0.0375(10) Uani 1 1 d . . . . .
H15 H 0.4125 0.0063 0.7380 0.045 Uiso 1 1 calc R . . . .
C16 C 0.35681(15) 0.0870(5) 0.77378(13) 0.0366(10) Uani 1 1 d . . . . .
C17 C 0.30619(15) 0.1004(5) 0.77250(13) 0.0404(10) Uani 1 1 d . . . . .
H17 H 0.2912 0.1449 0.7973 0.048 Uiso 1 1 calc R . . . .
C18 C 0.27741(15) 0.0485(5) 0.73479(14) 0.0387(10) Uani 1 1 d . . . . .
C19 C 0.30025(15) -0.0201(5) 0.69800(13) 0.0388(10) Uani 1 1 d . . . . .
H19 H 0.2813 -0.0543 0.6725 0.047 Uiso 1 1 calc R . . . .
C20 C 0.38611(14) 0.1543(5) 0.81369(13) 0.0345(9) Uani 1 1 d . . . . .
C21 C 0.42667(16) 0.0854(5) 0.83486(15) 0.0456(11) Uani 1 1 d . . . . .
H21 H 0.4375 -0.0061 0.8236 0.055 Uiso 1 1 calc R . . . .
C22 C 0.45129(16) 0.1512(5) 0.87261(14) 0.0434(11) Uani 1 1 d . . . . .
H22 H 0.4784 0.1032 0.8866 0.052 Uiso 1 1 calc R . . . .
C23 C 0.43615(14) 0.2874(4) 0.88989(12) 0.0316(9) Uani 1 1 d . . . . .
C24 C 0.39644(16) 0.3577(5) 0.86794(14) 0.0423(11) Uani 1 1 d . . . . .
H24 H 0.3861 0.4504 0.8786 0.051 Uiso 1 1 calc R . . . .
C25 C 0.37198(16) 0.2922(5) 0.83049(14) 0.0432(11) Uani 1 1 d . . . . .
H25 H 0.3453 0.3416 0.8161 0.052 Uiso 1 1 calc R . . . .
C26 C 0.46152(15) 0.3592(4) 0.93150(12) 0.0298(9) Uani 1 1 d . . . . .
C27 C 0.22296(15) 0.0683(5) 0.73513(15) 0.0422(11) Uani 1 1 d . . . . .
C28 C 0.19842(17) 0.0146(6) 0.77186(16) 0.0570(14) Uani 1 1 d . . . . .
H28 H 0.2153 -0.0385 0.7954 0.068 Uiso 1 1 calc R . . . .
C29 C 0.14839(18) 0.0391(7) 0.77404(18) 0.0662(15) Uani 1 1 d . . . . .
H29 H 0.1321 0.0041 0.7995 0.079 Uiso 1 1 calc R . . . .
C30 C 0.12252(16) 0.1143(6) 0.73911(17) 0.0522(12) Uani 1 1 d . . . . .
C31 C 0.14719(17) 0.1664(5) 0.70262(18) 0.0538(12) Uani 1 1 d . . . . .
H31 H 0.1301 0.2175 0.6788 0.065 Uiso 1 1 calc R . . . .
C32 C 0.19702(16) 0.1451(5) 0.70018(16) 0.0469(11) Uani 1 1 d . . . . .
H32 H 0.2132 0.1825 0.6750 0.056 Uiso 1 1 calc R . . . .
C33 C 0.0690(2) 0.1395(7) 0.7428(2) 0.0692(16) Uani 1 1 d . . . . .
C34 C 0.7121(6) 0.5338(17) 0.5566(7) 0.139(3) Uani 0.5 1 d D U P A -1
H34A H 0.6955 0.5652 0.5276 0.167 Uiso 0.5 1 calc R . P A -1
H34B H 0.6962 0.5790 0.5825 0.167 Uiso 0.5 1 calc R . P A -1
C35 C 0.7599(6) 0.5639(15) 0.5575(7) 0.139(3) Uani 0.5 1 d D U P A -1
H35A H 0.7748 0.5046 0.5337 0.167 Uiso 0.5 1 calc R . P A -1
H35B H 0.7745 0.5327 0.5873 0.167 Uiso 0.5 1 calc R . P A -1
C36 C 0.7725(7) 0.7322(14) 0.5497(6) 0.138(3) Uani 0.5 1 d D U P A -1
H36A H 0.7548 0.7923 0.5714 0.166 Uiso 0.5 1 calc R . P A -1
H36B H 0.8072 0.7469 0.5569 0.166 Uiso 0.5 1 calc R . P A -1
C37 C 0.7608(8) 0.7871(15) 0.5030(7) 0.137(3) Uani 0.5 1 d D U P A -1
H37A H 0.7255 0.7871 0.4974 0.164 Uiso 0.5 1 calc R . P A -1
H37B H 0.7747 0.7191 0.4808 0.164 Uiso 0.5 1 calc R . P A -1
C38 C 0.7805(7) 0.9460(14) 0.4950(6) 0.135(3) Uani 0.5 1 d D U P A -1
H38A H 0.7750 1.0065 0.5223 0.163 Uiso 0.5 1 calc R . P A -1
H38B H 0.8156 0.9404 0.4916 0.163 Uiso 0.5 1 calc R . P A -1
C39 C 0.7586(7) 1.0193(16) 0.4553(6) 0.135(3) Uani 0.5 1 d D U P . .
H39A H 0.7257 1.0501 0.4625 0.162 Uiso 0.5 1 calc R . P A .
H39B H 0.7555 0.9471 0.4301 0.162 Uiso 0.5 1 calc R . P . .
N6 N 0.3022(9) 0.299(3) 0.6159(7) 0.218(9) Uani 0.5 1 d . U P . .
C40 C 0.3988(7) 0.3016(18) 0.6275(6) 0.128(6) Uani 0.5 1 d . U P . .
H40A H 0.4099 0.2318 0.6512 0.192 Uiso 0.5 1 calc GR . P . .
H40B H 0.4055 0.4023 0.6380 0.192 Uiso 0.5 1 calc GR . P . .
H40C H 0.4158 0.2829 0.5997 0.192 Uiso 0.5 1 calc GR . P . .
C41 C 0.3501(10) 0.284(2) 0.6188(7) 0.142(7) Uani 0.5 1 d . U P . .


_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 Cu1 2.6431(12) 5_646 ?
Cu1 O5 1.955(3) . ?
Cu1 O1 1.962(3) . ?
Cu1 O2 1.963(3) . ?
Cu1 O6 1.960(3) . ?
Cu1 N1 2.176(3) . ?
O5 C26 1.264(4) 2_646 ?
O1 C7 1.258(5) 5_646 ?
O2 C26 1.255(4) 6 ?
O3 C33 1.280(7) . ?
O4 C33 1.251(7) . ?
O6 C7 1.251(5) . ?
N1 C1 1.313(5) . ?
N1 C5 1.309(5) . ?
N2 N3 1.310(6) . ?
N2 C6 1.334(6) . ?
N3 N5 1.294(6) . ?
N4 N5 1.318(6) . ?
N4 C6 1.309(6) . ?
N5 C34 1.650(16) . ?
N5 C39 1.461(14) 7_666 ?
C1 C2 1.372(6) . ?
C2 C3 1.367(6) . ?
C3 C4 1.355(6) . ?
C3 C6 1.470(6) . ?
C4 C5 1.371(7) . ?
C7 O1 1.258(5) 5_646 ?
C7 C8 1.495(5) . ?
C8 C9 1.389(6) . ?
C8 C13 1.370(5) . ?
C9 C10 1.375(5) . ?
C10 C11 1.378(5) . ?
C11 C12 1.391(5) . ?
C11 C14 1.488(5) . ?
C12 C13 1.388(5) . ?
C14 C15 1.394(5) . ?
C14 C19 1.388(5) . ?
C15 C16 1.386(5) . ?
C16 C17 1.386(6) . ?
C16 C20 1.494(5) . ?
C17 C18 1.389(5) . ?
C18 C19 1.397(5) . ?
C18 C27 1.498(6) . ?
C20 C21 1.382(6) . ?
C20 C25 1.381(5) . ?
C21 C22 1.381(6) . ?
C22 C23 1.382(5) . ?
C23 C24 1.378(5) . ?
C23 C26 1.498(5) . ?
C24 C25 1.371(5) . ?
C26 O5 1.264(4) 2_666 ?
C26 O2 1.255(4) 6_556 ?
C27 C28 1.366(6) . ?
C27 C32 1.383(6) . ?
C28 C29 1.388(6) . ?
C29 C30 1.375(7) . ?
C30 C31 1.358(6) . ?
C30 C33 1.489(7) . ?
C31 C32 1.379(6) . ?
C34 C35 1.333(15) . ?
C35 C36 1.555(14) . ?
C36 C37 1.45(2) . ?
C37 C38 1.534(13) . ?
C38 C39 1.423(15) . ?
C39 N5 1.461(14) 7_666 ?
N6 C41 1.31(3) . ?
C40 C41 1.35(2) . ?

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 Cu1 Cu1 80.53(9) . 5_646 ?
O5 Cu1 O1 89.96(12) . . ?
O5 Cu1 O2 168.12(11) . . ?
O5 Cu1 O6 89.04(12) . . ?
O5 Cu1 N1 94.58(12) . . ?
O1 Cu1 Cu1 87.53(9) . 5_646 ?
O1 Cu1 O2 88.71(12) . . ?
O1 Cu1 N1 102.69(12) . . ?
O2 Cu1 Cu1 87.62(9) . 5_646 ?
O2 Cu1 N1 97.23(12) . . ?
O6 Cu1 Cu1 80.36(9) . 5_646 ?
O6 Cu1 O1 167.85(12) . . ?
O6 Cu1 O2 89.79(12) . . ?
O6 Cu1 N1 89.45(12) . . ?
N1 Cu1 Cu1 168.73(9) . 5_646 ?
C26 O5 Cu1 127.4(3) 2_646 . ?
C7 O1 Cu1 118.8(2) 5_646 . ?
C26 O2 Cu1 118.8(2) 6 . ?
C7 O6 Cu1 127.5(3) . . ?
C1 N1 Cu1 120.2(3) . . ?
C5 N1 Cu1 123.5(3) . . ?
C5 N1 C1 115.8(4) . . ?
N3 N2 C6 106.4(4) . . ?
N5 N3 N2 105.6(4) . . ?
C6 N4 N5 101.6(4) . . ?
N3 N5 N4 114.3(4) . . ?
N3 N5 C34 123.3(8) . . ?
N3 N5 C39 120.4(8) . 7_666 ?
N4 N5 C34 115.2(8) . . ?
N4 N5 C39 123.9(8) . 7_666 ?
C39 N5 C34 37.0(9) 7_666 . ?
N1 C1 C2 124.3(4) . . ?
C3 C2 C1 118.9(4) . . ?
C2 C3 C6 120.9(4) . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 C6 121.8(4) . . ?
C3 C4 C5 119.6(4) . . ?
N1 C5 C4 124.1(4) . . ?
N2 C6 C3 124.4(4) . . ?
N4 C6 N2 112.0(4) . . ?
N4 C6 C3 123.6(4) . . ?
O1 C7 C8 118.1(4) 5_646 . ?
O6 C7 O1 125.6(3) . 5_646 ?
O6 C7 C8 116.3(3) . . ?
C9 C8 C7 119.1(4) . . ?
C13 C8 C7 121.9(4) . . ?
C13 C8 C9 118.9(4) . . ?
C10 C9 C8 120.1(4) . . ?
C9 C10 C11 121.9(4) . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C14 122.2(4) . . ?
C12 C11 C14 120.2(4) . . ?
C13 C12 C11 120.8(4) . . ?
C8 C13 C12 120.7(4) . . ?
C15 C14 C11 120.3(4) . . ?
C19 C14 C11 121.1(3) . . ?
C19 C14 C15 118.5(3) . . ?
C16 C15 C14 121.5(4) . . ?
C15 C16 C20 122.3(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C20 118.8(3) . . ?
C16 C17 C18 121.2(4) . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 C27 118.7(3) . . ?
C19 C18 C27 122.5(4) . . ?
C14 C19 C18 121.0(4) . . ?
C21 C20 C16 123.3(4) . . ?
C25 C20 C16 118.6(4) . . ?
C25 C20 C21 118.1(4) . . ?
C22 C21 C20 120.5(4) . . ?
C21 C22 C23 120.9(4) . . ?
C22 C23 C26 121.9(4) . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 C26 119.8(3) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C20 121.3(4) . . ?
O5 C26 C23 115.9(3) 2_666 . ?
O2 C26 O5 125.5(3) 6_556 2_666 ?
O2 C26 C23 118.5(3) 6_556 . ?
C28 C27 C18 119.2(4) . . ?
C28 C27 C32 118.9(4) . . ?
C32 C27 C18 121.8(4) . . ?
C27 C28 C29 120.1(5) . . ?
C30 C29 C28 121.0(5) . . ?
C29 C30 C33 119.5(5) . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 C33 122.0(5) . . ?
C30 C31 C32 121.4(5) . . ?
C31 C32 C27 120.1(4) . . ?
O3 C33 C30 116.4(5) . . ?
O4 C33 O3 123.7(5) . . ?
O4 C33 C30 119.9(5) . . ?
C35 C34 N5 98.7(13) . . ?
C34 C35 C36 114.4(15) . . ?
C37 C36 C35 114.7(14) . . ?
C36 C37 C38 112.8(14) . . ?
C39 C38 C37 114.1(14) . . ?
C38 C39 N5 115.7(12) . 7_666 ?
N6 C41 C40 166(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
