# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1909151'
loop_
_audit_author_name
_audit_author_address
'Xue-Song Wu'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2019-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C64 H64 Cl4 Co4 N8 O16), C36 H36 N24 O12, 1.6(H2 O), 2.4(O)'
_chemical_formula_sum            'C68 H76 Cl2 Co2 N28 O24'
_chemical_formula_weight         1858.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.256(5)
_cell_length_b                   19.149(5)
_cell_length_c                   14.830(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.087(5)
_cell_angle_gamma                90
_cell_volume                     3802(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.313
_cell_measurement_theta_min      3.043
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38328
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      293.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7844
_reflns_number_total             9304
_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       'APEX2(Bruker, 2005)'
_computing_data_collection       'APEX2(Bruker, 2005)'
_computing_data_reduction        'SAINT(Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'Shelxl2014 (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT2014 (Sheldrick, 2015a)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.061
_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)+(0.0524P)²+3.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1137
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4W) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O2W)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
3. Others
 Fixed Sof: O1W(0.8) H1WA(0.8) H1WB(0.8) O2W(0.4) O3W(0.4) O4W(0.4)
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C23(H23), C22(H22)
4.c Secondary CH2 refined with riding coordinates:
 N14(H14A,H14B), C7(H7A,H7B), C20(H20A,H20B), C8(H8A,H8B), C32(H32A,H32B),
 C30(H30A,H30B), C6(H6A,H6B), C34(H34A,H34B), C28(H28A,H28B), C18(H18A,H18B)
4.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C11(H11), C1(H1), C2(H2), C14(H14), C5(H5), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.51023(2) 0.22092(2) -0.08769(2) 0.02353(8) Uani 1 1 d . . . . .
Cl1 Cl 0.37406(4) 0.17475(2) -0.06357(4) 0.03186(11) Uani 1 1 d . . . . .
O9 O 0.68125(11) 0.07626(7) 0.41182(10) 0.0332(3) Uani 1 1 d . . . . .
N10 N 0.77415(12) -0.04926(9) 0.20569(13) 0.0305(3) Uani 1 1 d . . . . .
N5 N 0.71999(13) -0.10129(9) 0.51029(13) 0.0334(4) Uani 1 1 d . . . . .
N8 N 0.78147(13) -0.20007(10) 0.44320(14) 0.0370(4) Uani 1 1 d . . . . .
O6 O 0.87086(11) -0.14876(9) 0.24556(12) 0.0427(4) Uani 1 1 d . . . . .
O3 O 0.51143(13) -0.21499(7) -0.30116(12) 0.0380(3) Uani 1 1 d . . . . .
N11 N 0.88001(14) 0.03815(10) 0.17317(14) 0.0390(4) Uani 1 1 d . . . . .
N14 N 0.85999(12) 0.40159(9) 0.06559(13) 0.0327(4) Uani 1 1 d . . . . .
H14A H 0.816319 0.395722 0.006562 0.039 Uiso 1 1 calc R . . . .
H14B H 0.836498 0.434719 0.094186 0.039 Uiso 1 1 calc R . . . .
O4 O 0.56195(14) -0.15736(8) -0.40543(12) 0.0439(4) Uani 1 1 d . . . . .
N9 N 0.74012(12) -0.12827(8) 0.30000(12) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.68941(13) 0.03975(8) 0.26645(11) 0.0286(3) Uani 1 1 d . . . . .
N4 N 0.65680(12) -0.03834(8) 0.36088(12) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.56950(11) 0.14292(7) -0.13586(10) 0.0312(3) Uani 1 1 d . . . . .
N12 N 1.02045(14) 0.09901(11) 0.22163(15) 0.0423(4) Uani 1 1 d . . . . .
O1 O 0.61941(15) 0.08083(8) 0.00006(11) 0.0475(4) Uani 1 1 d . . . . .
C13 C 0.56408(14) -0.09709(9) -0.26403(14) 0.0260(4) Uani 1 1 d . . . . .
N2 N 0.80020(13) 0.12660(10) 0.23972(12) 0.0349(4) Uani 1 1 d . . . . .
O7 O 0.93621(13) -0.24227(10) 0.45174(14) 0.0521(4) Uani 1 1 d . . . . .
C4 C 0.77010(14) 0.31068(10) 0.12172(14) 0.0288(4) Uani 1 1 d . . . . .
N6 N 0.81897(14) -0.12584(11) 0.65912(14) 0.0415(4) Uani 1 1 d . . . . .
N13 N 0.61170(12) 0.25885(8) 0.03689(11) 0.0258(3) Uani 1 1 d . . . . .
N7 N 0.89919(14) -0.21066(10) 0.58664(15) 0.0413(4) Uani 1 1 d . . . . .
O10 O 0.83685(13) 0.19191(9) 0.37901(12) 0.0460(4) Uani 1 1 d . . . . .
O8 O 0.76332(13) -0.01270(9) 0.62256(13) 0.0450(4) Uani 1 1 d . . . . .
C24 C 0.65758(13) -0.07954(9) 0.27961(13) 0.0262(4) Uani 1 1 d . . . . .
H24 H 0.593212 -0.102564 0.248058 0.031 Uiso 1 1 calc R . . . .
O5 O 1.02946(14) -0.02065(11) 0.20897(16) 0.0554(5) Uani 1 1 d . . . . .
C7 C 0.95690(14) 0.42437(11) 0.05960(16) 0.0340(4) Uani 1 1 d . . . . .
H7A H 0.983668 0.387154 0.031226 0.041 Uiso 1 1 calc R . . . .
H7B H 1.003440 0.432309 0.124029 0.041 Uiso 1 1 calc R . . . .
C15 C 0.57653(18) -0.04336(10) -0.11295(14) 0.0345(4) Uani 1 1 d . . . . .
H15 H 0.576658 -0.047568 -0.050437 0.041 Uiso 1 1 calc R . . . .
C25 C 0.68081(13) -0.02468(9) 0.21306(13) 0.0256(3) Uani 1 1 d . . . . .
H25 H 0.627672 -0.022275 0.150171 0.031 Uiso 1 1 calc R . . . .
C20 C 0.63575(14) -0.06549(11) 0.44222(15) 0.0337(4) Uani 1 1 d . . . . .
H20A H 0.579961 -0.097651 0.419762 0.040 Uiso 1 1 calc R . . . .
H20B H 0.615899 -0.027274 0.474687 0.040 Uiso 1 1 calc R . . . .
N1 N 0.94088(15) 0.18714(10) 0.28950(15) 0.0429(4) Uani 1 1 d . . . . .
C31 C 0.80202(14) -0.11263(10) 0.24953(14) 0.0302(4) Uani 1 1 d . . . . .
C3 C 0.74427(17) 0.31705(11) 0.20286(15) 0.0348(4) Uani 1 1 d . . . . .
H3 H 0.788365 0.337297 0.258213 0.042 Uiso 1 1 calc R . . . .
C26 C 0.84544(16) 0.10960(12) 0.16928(15) 0.0353(4) Uani 1 1 d . . . . .
H26 H 0.802905 0.123011 0.104320 0.042 Uiso 1 1 calc R . . . .
C11 C 0.59138(15) 0.02663(9) -0.24138(14) 0.0279(4) Uani 1 1 d . . . . .
H11 H 0.600409 0.069951 -0.265541 0.034 Uiso 1 1 calc R . . . .
C17 C 0.85745(16) 0.17044(11) 0.31014(16) 0.0361(4) Uani 1 1 d . . . . .
C8 C 0.94957(15) 0.48940(12) 0.00180(18) 0.0400(5) Uani 1 1 d . . . . .
H8A H 0.923075 0.526929 0.029904 0.048 Uiso 1 1 calc R . . . .
H8B H 0.903701 0.481685 -0.062984 0.048 Uiso 1 1 calc R . . . .
C32 C 0.73822(16) -0.19695(10) 0.33985(16) 0.0364(4) Uani 1 1 d . . . . .
H32A H 0.669455 -0.212671 0.320530 0.044 Uiso 1 1 calc R . . . .
H32B H 0.773992 -0.229050 0.312717 0.044 Uiso 1 1 calc R . . . .
C19 C 0.67668(13) 0.03054(10) 0.35255(13) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.58774(15) 0.26491(10) 0.11663(14) 0.0291(4) Uani 1 1 d . . . . .
H1 H 0.525261 0.249554 0.114933 0.035 Uiso 1 1 calc R . . . .
C9 C 0.59530(14) 0.08585(9) -0.08759(13) 0.0251(3) Uani 1 1 d . . . . .
C33 C 0.87876(16) -0.21985(10) 0.48926(17) 0.0374(5) Uani 1 1 d . . . . .
C27 C 0.94487(17) 0.15224(13) 0.20420(16) 0.0407(5) Uani 1 1 d . . . . .
H27 H 0.948518 0.185717 0.155529 0.049 Uiso 1 1 calc R . . . .
C29 C 0.98160(17) 0.03318(13) 0.20211(16) 0.0392(5) Uani 1 1 d . . . . .
C10 C 0.58960(13) 0.02170(9) -0.14825(13) 0.0234(3) Uani 1 1 d . . . . .
C23 C 0.73294(15) -0.17611(11) 0.50835(16) 0.0343(4) Uani 1 1 d . . . . .
H23 H 0.670121 -0.201005 0.498436 0.041 Uiso 1 1 calc R . . . .
C2 C 0.65214(17) 0.29303(11) 0.20111(15) 0.0353(4) Uani 1 1 d . . . . .
H2 H 0.633929 0.295733 0.255509 0.042 Uiso 1 1 calc R . . . .
C14 C 0.56329(18) -0.10209(10) -0.17077(15) 0.0366(5) Uani 1 1 d . . . . .
H14 H 0.553770 -0.145383 -0.146821 0.044 Uiso 1 1 calc R . . . .
C30 C 0.81507(17) -0.02122(12) 0.13697(16) 0.0379(5) Uani 1 1 d . . . . .
H30A H 0.760648 -0.007220 0.079793 0.045 Uiso 1 1 calc R . . . .
H30B H 0.852420 -0.057574 0.118691 0.045 Uiso 1 1 calc R . . . .
C6 C 0.86967(15) 0.33549(12) 0.11990(17) 0.0384(5) Uani 1 1 d . . . . .
H6A H 0.914723 0.342490 0.185191 0.046 Uiso 1 1 calc R . . . .
H6B H 0.898276 0.299940 0.090562 0.046 Uiso 1 1 calc R . . . .
C5 C 0.70172(15) 0.28100(10) 0.04012(14) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.719248 0.276347 -0.014476 0.035 Uiso 1 1 calc R . . . .
C34 C 0.98803(17) -0.23940(12) 0.65720(19) 0.0461(6) Uani 1 1 d . . . . .
H34A H 1.020650 -0.269959 0.624922 0.055 Uiso 1 1 calc R . . . .
H34B H 0.968446 -0.267577 0.702134 0.055 Uiso 1 1 calc R . . . .
C28 C 1.12523(17) 0.11402(15) 0.24123(17) 0.0456(6) Uani 1 1 d . . . . .
H28A H 1.154995 0.075211 0.218746 0.055 Uiso 1 1 calc R . . . .
H28B H 1.130590 0.155069 0.204981 0.055 Uiso 1 1 calc R . . . .
C16 C 0.54578(15) -0.15967(10) -0.32851(15) 0.0302(4) Uani 1 1 d . . . . .
C12 C 0.57982(15) -0.03250(10) -0.29858(14) 0.0288(4) Uani 1 1 d . . . . .
H12 H 0.582655 -0.028715 -0.360108 0.035 Uiso 1 1 calc R . . . .
C22 C 0.81115(16) -0.19171(12) 0.60881(16) 0.0391(5) Uani 1 1 d . . . . .
H22 H 0.789431 -0.229633 0.641449 0.047 Uiso 1 1 calc R . . . .
C18 C 0.69845(14) 0.10812(10) 0.22971(14) 0.0295(4) Uani 1 1 d . . . . .
H18A H 0.672720 0.142469 0.263308 0.035 Uiso 1 1 calc R . . . .
H18B H 0.657482 0.110005 0.162296 0.035 Uiso 1 1 calc R . . . .
C21 C 0.76708(15) -0.07383(12) 0.59958(16) 0.0358(4) Uani 1 1 d . . . . .
O1W O 0.8446(4) 0.1716(3) -0.0335(3) 0.1337(16) Uani 0.8 1 d . U P . .
H1WA H 0.846741 0.210717 -0.059861 0.201 Uiso 0.8 1 d R . P . .
H1WB H 0.895611 0.147947 -0.031721 0.201 Uiso 0.8 1 d R . P . .
O2W O 0.7952(10) -0.1268(7) -0.0504(9) 0.163(4) Uani 0.4 1 d . U P . .
O3W O 1.0014(10) -0.0899(7) 0.0204(9) 0.162(4) Uani 0.4 1 d . U P A 1
O4W O 0.8548(12) 0.0362(8) -0.0849(11) 0.184(5) Uani 0.4 1 d . U P B 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 Cl1 2.2704(8) . ?
Co1 O3 1.9923(15) 2_654 ?
Co1 O2 1.9673(13) . ?
Co1 N13 2.0489(17) . ?
O9 C19 1.226(2) . ?
N10 C25 1.450(2) . ?
N10 C31 1.370(3) . ?
N10 C30 1.441(3) . ?
N5 C20 1.449(3) . ?
N5 C23 1.446(3) . ?
N5 C21 1.368(3) . ?
N8 C32 1.444(3) . ?
N8 C33 1.372(3) . ?
N8 C23 1.443(3) . ?
O6 C31 1.219(2) . ?
O3 C16 1.290(2) . ?
N11 C26 1.449(3) . ?
N11 C29 1.365(3) . ?
N11 C30 1.448(3) . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 C7 1.480(2) . ?
N14 C6 1.481(2) . ?
O4 C16 1.240(3) . ?
N9 C24 1.450(2) . ?
N9 C31 1.372(3) . ?
N9 C32 1.446(3) . ?
N3 C25 1.448(2) . ?
N3 C19 1.361(2) . ?
N3 C18 1.441(2) . ?
N4 C24 1.444(2) . ?
N4 C20 1.437(3) . ?
N4 C19 1.364(2) . ?
O2 C9 1.289(2) . ?
N12 C27 1.441(3) . ?
N12 C29 1.367(3) . ?
N12 C28 1.449(3) . ?
O1 C9 1.229(2) . ?
C13 C14 1.390(3) . ?
C13 C16 1.499(2) . ?
C13 C12 1.386(3) . ?
N2 C26 1.441(3) . ?
N2 C17 1.370(3) . ?
N2 C18 1.450(3) . ?
O7 C33 1.216(3) . ?
C4 C3 1.379(3) . ?
C4 C6 1.506(3) . ?
C4 C5 1.388(3) . ?
N6 C28 1.435(3) 3_756 ?
N6 C22 1.450(3) . ?
N6 C21 1.368(3) . ?
N13 C1 1.344(2) . ?
N13 C5 1.337(2) . ?
N7 C33 1.383(3) . ?
N7 C34 1.446(3) . ?
N7 C22 1.449(3) . ?
O10 C17 1.227(3) . ?
O8 C21 1.225(3) . ?
C24 H24 0.9800 . ?
C24 C25 1.553(3) . ?
O5 C29 1.221(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.495(3) . ?
C15 H15 0.9300 . ?
C15 C10 1.388(3) . ?
C15 C14 1.387(3) . ?
C25 H25 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N1 C17 1.364(3) . ?
N1 C27 1.449(3) . ?
N1 C34 1.450(3) 3_756 ?
C3 H3 0.9300 . ?
C3 C2 1.383(3) . ?
C26 H26 0.9800 . ?
C26 C27 1.562(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.393(3) . ?
C11 C12 1.390(3) . ?
C8 C8 1.513(4) 3_765 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.383(3) . ?
C9 C10 1.508(2) . ?
C27 H27 0.9800 . ?
C23 H23 0.9800 . ?
C23 C22 1.553(3) . ?
C2 H2 0.9300 . ?
C14 H14 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 H5 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C12 H12 0.9300 . ?
C22 H22 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?

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
O3 Co1 Cl1 118.18(5) 2_654 . ?
O3 Co1 N13 112.86(7) 2_654 . ?
O2 Co1 Cl1 104.99(5) . . ?
O2 Co1 O3 97.53(6) . 2_654 ?
O2 Co1 N13 109.77(7) . . ?
N13 Co1 Cl1 111.91(5) . . ?
C31 N10 C25 112.07(16) . . ?
C31 N10 C30 122.96(17) . . ?
C30 N10 C25 122.50(17) . . ?
C23 N5 C20 122.41(17) . . ?
C21 N5 C20 120.43(19) . . ?
C21 N5 C23 112.12(18) . . ?
C33 N8 C32 122.0(2) . . ?
C33 N8 C23 112.93(19) . . ?
C23 N8 C32 124.73(18) . . ?
C16 O3 Co1 102.32(13) . 2_644 ?
C29 N11 C26 112.83(18) . . ?
C29 N11 C30 122.4(2) . . ?
C30 N11 C26 124.15(18) . . ?
H14A N14 H14B 107.9 . . ?
C7 N14 H14A 109.3 . . ?
C7 N14 H14B 109.3 . . ?
C7 N14 C6 111.72(15) . . ?
C6 N14 H14A 109.3 . . ?
C6 N14 H14B 109.3 . . ?
C31 N9 C24 111.95(16) . . ?
C31 N9 C32 121.83(17) . . ?
C32 N9 C24 122.87(17) . . ?
C19 N3 C25 112.89(15) . . ?
C19 N3 C18 122.03(16) . . ?
C18 N3 C25 124.69(16) . . ?
C20 N4 C24 124.54(17) . . ?
C19 N4 C24 113.05(16) . . ?
C19 N4 C20 122.40(17) . . ?
C9 O2 Co1 121.22(12) . . ?
C27 N12 C28 123.5(2) . . ?
C29 N12 C27 113.01(18) . . ?
C29 N12 C28 122.7(2) . . ?
C14 C13 C16 121.36(17) . . ?
C12 C13 C14 119.13(16) . . ?
C12 C13 C16 119.49(17) . . ?
C26 N2 C18 123.48(17) . . ?
C17 N2 C26 113.17(18) . . ?
C17 N2 C18 122.73(19) . . ?
C3 C4 C6 121.56(19) . . ?
C3 C4 C5 118.60(18) . . ?
C5 C4 C6 119.83(19) . . ?
C28 N6 C22 125.8(2) 3_756 . ?
C21 N6 C28 122.4(2) . 3_756 ?
C21 N6 C22 111.86(18) . . ?
C1 N13 Co1 120.66(13) . . ?
C5 N13 Co1 121.11(13) . . ?
C5 N13 C1 118.17(17) . . ?
C33 N7 C34 121.7(2) . . ?
C33 N7 C22 112.39(18) . . ?
C34 N7 C22 122.9(2) . . ?
N9 C24 H24 111.7 . . ?
N9 C24 C25 103.47(15) . . ?
N4 C24 N9 114.57(15) . . ?
N4 C24 H24 111.7 . . ?
N4 C24 C25 103.02(14) . . ?
C25 C24 H24 111.7 . . ?
N14 C7 H7A 108.9 . . ?
N14 C7 H7B 108.9 . . ?
N14 C7 C8 113.40(16) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C10 120.12(18) . . ?
N10 C25 C24 103.29(14) . . ?
N10 C25 H25 111.9 . . ?
N3 C25 N10 114.20(15) . . ?
N3 C25 C24 103.02(14) . . ?
N3 C25 H25 111.9 . . ?
C24 C25 H25 111.9 . . ?
N5 C20 H20A 108.9 . . ?
N5 C20 H20B 108.9 . . ?
N4 C20 N5 113.20(16) . . ?
N4 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C17 N1 C27 112.74(18) . . ?
C17 N1 C34 122.6(2) . 3_756 ?
C27 N1 C34 124.4(2) . 3_756 ?
N10 C31 N9 108.43(16) . . ?
O6 C31 N10 126.0(2) . . ?
O6 C31 N9 125.6(2) . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.36(19) . . ?
C2 C3 H3 120.3 . . ?
N11 C26 H26 111.9 . . ?
N11 C26 C27 102.88(18) . . ?
N2 C26 N11 114.55(17) . . ?
N2 C26 H26 111.9 . . ?
N2 C26 C27 102.87(18) . . ?
C27 C26 H26 111.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.73(16) . . ?
O10 C17 N2 126.2(2) . . ?
O10 C17 N1 125.8(2) . . ?
N1 C17 N2 108.0(2) . . ?
C7 C8 C8 111.3(2) . 3_765 ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C8 C8 H8A 109.4 3_765 . ?
C8 C8 H8B 109.4 3_765 . ?
H8A C8 H8B 108.0 . . ?
N8 C32 N9 114.24(17) . . ?
N8 C32 H32A 108.7 . . ?
N8 C32 H32B 108.7 . . ?
N9 C32 H32A 108.7 . . ?
N9 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
O9 C19 N3 126.04(18) . . ?
O9 C19 N4 125.96(18) . . ?
N3 C19 N4 108.00(15) . . ?
N13 C1 H1 118.6 . . ?
N13 C1 C2 122.71(18) . . ?
C2 C1 H1 118.6 . . ?
O2 C9 C10 114.37(15) . . ?
O1 C9 O2 125.22(17) . . ?
O1 C9 C10 120.36(16) . . ?
N8 C33 N7 107.4(2) . . ?
O7 C33 N8 126.5(2) . . ?
O7 C33 N7 126.1(2) . . ?
N12 C27 N1 114.89(18) . . ?
N12 C27 C26 103.13(19) . . ?
N12 C27 H27 111.7 . . ?
N1 C27 C26 103.14(18) . . ?
N1 C27 H27 111.7 . . ?
C26 C27 H27 111.7 . . ?
N11 C29 N12 108.1(2) . . ?
O5 C29 N11 126.0(2) . . ?
O5 C29 N12 125.9(2) . . ?
C15 C10 C11 119.01(16) . . ?
C15 C10 C9 119.52(17) . . ?
C11 C10 C9 121.36(16) . . ?
N5 C23 H23 111.6 . . ?
N5 C23 C22 103.07(17) . . ?
N8 C23 N5 114.97(17) . . ?
N8 C23 H23 111.6 . . ?
N8 C23 C22 103.29(17) . . ?
C22 C23 H23 111.6 . . ?
C3 C2 H2 120.7 . . ?
C1 C2 C3 118.50(18) . . ?
C1 C2 H2 120.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.87(18) . . ?
C15 C14 H14 119.6 . . ?
N10 C30 N11 113.15(17) . . ?
N10 C30 H30A 108.9 . . ?
N10 C30 H30B 108.9 . . ?
N11 C30 H30A 108.9 . . ?
N11 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
N14 C6 C4 111.53(16) . . ?
N14 C6 H6A 109.3 . . ?
N14 C6 H6B 109.3 . . ?
C4 C6 H6A 109.3 . . ?
C4 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C4 C5 H5 118.7 . . ?
N13 C5 C4 122.62(18) . . ?
N13 C5 H5 118.7 . . ?
N7 C34 N1 113.97(19) . 3_756 ?
N7 C34 H34A 108.8 . . ?
N7 C34 H34B 108.8 . . ?
N1 C34 H34A 108.8 3_756 . ?
N1 C34 H34B 108.8 3_756 . ?
H34A C34 H34B 107.7 . . ?
N12 C28 H28A 108.8 . . ?
N12 C28 H28B 108.8 . . ?
N6 C28 N12 113.98(19) 3_756 . ?
N6 C28 H28A 108.8 3_756 . ?
N6 C28 H28B 108.8 3_756 . ?
H28A C28 H28B 107.7 . . ?
O3 C16 C13 117.24(17) . . ?
O4 C16 O3 121.97(18) . . ?
O4 C16 C13 120.78(18) . . ?
C13 C12 C11 120.10(17) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N6 C22 C23 103.26(18) . . ?
N6 C22 H22 111.8 . . ?
N7 C22 N6 114.53(18) . . ?
N7 C22 C23 102.88(18) . . ?
N7 C22 H22 111.8 . . ?
C23 C22 H22 111.8 . . ?
N3 C18 N2 113.53(16) . . ?
N3 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
N2 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N5 C21 N6 108.8(2) . . ?
O8 C21 N5 125.6(2) . . ?
O8 C21 N6 125.6(2) . . ?
H1WA O1W H1WB 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C16 O4 -3.3(2) 2_644 . . . ?
Co1 O3 C16 C13 175.65(14) 2_644 . . . ?
Co1 O2 C9 O1 -26.6(3) . . . . ?
Co1 O2 C9 C10 150.69(13) . . . . ?
Co1 N13 C1 C2 -177.10(15) . . . . ?
Co1 N13 C5 C4 176.21(14) . . . . ?
N5 C23 C22 N6 9.2(2) . . . . ?
N5 C23 C22 N7 -110.25(18) . . . . ?
N8 C23 C22 N6 129.19(17) . . . . ?
N8 C23 C22 N7 9.8(2) . . . . ?
N11 C26 C27 N12 0.6(2) . . . . ?
N11 C26 C27 N1 -119.33(18) . . . . ?
N14 C7 C8 C8 179.8(3) . . . 3_765 ?
N9 C24 C25 N10 -0.70(17) . . . . ?
N9 C24 C25 N3 -119.84(15) . . . . ?
N4 C24 C25 N10 118.93(15) . . . . ?
N4 C24 C25 N3 -0.21(17) . . . . ?
O2 C9 C10 C15 -154.81(19) . . . . ?
O2 C9 C10 C11 21.4(3) . . . . ?
O1 C9 C10 C15 22.6(3) . . . . ?
O1 C9 C10 C11 -161.1(2) . . . . ?
N2 C26 C27 N12 119.85(18) . . . . ?
N2 C26 C27 N1 0.0(2) . . . . ?
C4 C3 C2 C1 -1.6(3) . . . . ?
N13 C1 C2 C3 1.2(3) . . . . ?
C24 N9 C31 N10 8.7(2) . . . . ?
C24 N9 C31 O6 -172.12(18) . . . . ?
C24 N9 C32 N8 -93.4(2) . . . . ?
C24 N4 C20 N5 79.1(2) . . . . ?
C24 N4 C19 O9 -179.36(17) . . . . ?
C24 N4 C19 N3 1.3(2) . . . . ?
C7 N14 C6 C4 -177.24(19) . . . . ?
C25 N10 C31 O6 171.60(18) . . . . ?
C25 N10 C31 N9 -9.2(2) . . . . ?
C25 N10 C30 N11 89.4(2) . . . . ?
C25 N3 C19 O9 179.20(17) . . . . ?
C25 N3 C19 N4 -1.5(2) . . . . ?
C25 N3 C18 N2 -84.7(2) . . . . ?
C20 N5 C23 N8 84.8(2) . . . . ?
C20 N5 C23 C22 -163.55(17) . . . . ?
C20 N5 C21 N6 159.91(17) . . . . ?
C20 N5 C21 O8 -20.0(3) . . . . ?
C20 N4 C24 N9 -70.1(2) . . . . ?
C20 N4 C24 C25 178.28(16) . . . . ?
C20 N4 C19 O9 1.7(3) . . . . ?
C20 N4 C19 N3 -177.63(16) . . . . ?
C31 N10 C25 N3 117.09(18) . . . . ?
C31 N10 C25 C24 5.99(19) . . . . ?
C31 N10 C30 N11 -109.8(2) . . . . ?
C31 N9 C24 N4 -116.13(18) . . . . ?
C31 N9 C24 C25 -4.77(19) . . . . ?
C31 N9 C32 N8 109.0(2) . . . . ?
C3 C4 C6 N14 -104.9(2) . . . . ?
C3 C4 C5 N13 0.5(3) . . . . ?
C26 N11 C29 N12 1.7(3) . . . . ?
C26 N11 C29 O5 -178.0(2) . . . . ?
C26 N11 C30 N10 -85.8(3) . . . . ?
C26 N2 C17 O10 -178.8(2) . . . . ?
C26 N2 C17 N1 2.2(2) . . . . ?
C26 N2 C18 N3 87.7(2) . . . . ?
C17 N2 C26 N11 109.5(2) . . . . ?
C17 N2 C26 C27 -1.3(2) . . . . ?
C17 N2 C18 N3 -102.0(2) . . . . ?
C17 N1 C27 N12 -110.1(2) . . . . ?
C17 N1 C27 C26 1.4(2) . . . . ?
C32 N8 C33 O7 -6.8(3) . . . . ?
C32 N8 C33 N7 174.17(18) . . . . ?
C32 N8 C23 N5 -68.6(3) . . . . ?
C32 N8 C23 C22 179.88(18) . . . . ?
C32 N9 C24 N4 84.3(2) . . . . ?
C32 N9 C24 C25 -164.38(16) . . . . ?
C32 N9 C31 N10 168.57(17) . . . . ?
C32 N9 C31 O6 -12.3(3) . . . . ?
C19 N3 C25 N10 -110.22(18) . . . . ?
C19 N3 C25 C24 1.03(19) . . . . ?
C19 N3 C18 N2 103.0(2) . . . . ?
C19 N4 C24 N9 110.97(18) . . . . ?
C19 N4 C24 C25 -0.66(19) . . . . ?
C19 N4 C20 N5 -102.0(2) . . . . ?
C1 N13 C5 C4 -0.9(3) . . . . ?
C33 N8 C32 N9 -95.9(2) . . . . ?
C33 N8 C23 N5 104.8(2) . . . . ?
C33 N8 C23 C22 -6.7(2) . . . . ?
C33 N7 C34 N1 112.8(3) . . . 3_756 ?
C33 N7 C22 N6 -121.6(2) . . . . ?
C33 N7 C22 C23 -10.4(2) . . . . ?
C27 N12 C29 N11 -1.3(3) . . . . ?
C27 N12 C29 O5 178.4(2) . . . . ?
C27 N12 C28 N6 87.4(3) . . . 3_756 ?
C27 N1 C17 N2 -2.2(2) . . . . ?
C27 N1 C17 O10 178.8(2) . . . . ?
C29 N11 C26 N2 -112.2(2) . . . . ?
C29 N11 C26 C27 -1.4(2) . . . . ?
C29 N11 C30 N10 103.7(2) . . . . ?
C29 N12 C27 N1 111.9(2) . . . . ?
C29 N12 C27 C26 0.4(2) . . . . ?
C29 N12 C28 N6 -103.9(3) . . . 3_756 ?
C10 C15 C14 C13 0.8(4) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C23 N5 C20 N4 -94.9(2) . . . . ?
C23 N5 C21 N6 4.4(2) . . . . ?
C23 N5 C21 O8 -175.48(19) . . . . ?
C23 N8 C32 N9 77.0(3) . . . . ?
C23 N8 C33 O7 179.6(2) . . . . ?
C23 N8 C33 N7 0.5(2) . . . . ?
C14 C13 C16 O3 12.4(3) . . . . ?
C14 C13 C16 O4 -168.6(2) . . . . ?
C14 C13 C12 C11 -2.1(3) . . . . ?
C14 C15 C10 C11 -1.4(3) . . . . ?
C14 C15 C10 C9 174.9(2) . . . . ?
C30 N10 C25 N3 -80.3(2) . . . . ?
C30 N10 C25 C24 168.62(16) . . . . ?
C30 N10 C31 O6 9.1(3) . . . . ?
C30 N10 C31 N9 -171.77(17) . . . . ?
C30 N11 C26 N2 76.5(3) . . . . ?
C30 N11 C26 C27 -172.65(19) . . . . ?
C30 N11 C29 N12 173.1(2) . . . . ?
C30 N11 C29 O5 -6.5(4) . . . . ?
C6 N14 C7 C8 177.6(2) . . . . ?
C6 C4 C3 C2 -179.58(19) . . . . ?
C6 C4 C5 N13 -179.10(18) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C5 C4 C6 N14 74.7(3) . . . . ?
C5 N13 C1 C2 0.1(3) . . . . ?
C34 N7 C33 N8 167.38(19) . . . . ?
C34 N7 C33 O7 -11.7(3) . . . . ?
C34 N7 C22 N6 77.9(3) . . . . ?
C34 N7 C22 C23 -170.81(19) . . . . ?
C34 N1 C17 N2 172.26(19) 3_756 . . . ?
C34 N1 C17 O10 -6.7(3) 3_756 . . . ?
C34 N1 C27 N12 75.6(3) 3_756 . . . ?
C34 N1 C27 C26 -173.00(19) 3_756 . . . ?
C28 N12 C27 N1 -78.4(3) . . . . ?
C28 N12 C27 C26 170.1(2) . . . . ?
C28 N12 C29 N11 -171.1(2) . . . . ?
C28 N12 C29 O5 8.6(4) . . . . ?
C28 N6 C22 N7 -75.4(3) 3_756 . . . ?
C28 N6 C22 C23 173.57(19) 3_756 . . . ?
C28 N6 C21 N5 -178.58(18) 3_756 . . . ?
C28 N6 C21 O8 1.3(3) 3_756 . . . ?
C16 C13 C14 C15 -177.5(2) . . . . ?
C16 C13 C12 C11 176.44(18) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C12 C13 C16 O3 -166.04(19) . . . . ?
C12 C13 C16 O4 13.0(3) . . . . ?
C12 C11 C10 C15 0.3(3) . . . . ?
C12 C11 C10 C9 -175.97(18) . . . . ?
C22 N6 C21 N5 2.3(2) . . . . ?
C22 N6 C21 O8 -177.8(2) . . . . ?
C22 N7 C33 N8 6.7(2) . . . . ?
C22 N7 C33 O7 -172.4(2) . . . . ?
C22 N7 C34 N1 -88.6(3) . . . 3_756 ?
C18 N3 C25 N10 76.9(2) . . . . ?
C18 N3 C25 C24 -171.89(17) . . . . ?
C18 N3 C19 O9 -7.7(3) . . . . ?
C18 N3 C19 N4 171.65(16) . . . . ?
C18 N2 C26 N11 -79.3(2) . . . . ?
C18 N2 C26 C27 169.87(18) . . . . ?
C18 N2 C17 O10 9.9(3) . . . . ?
C18 N2 C17 N1 -169.05(18) . . . . ?
C21 N5 C20 N4 112.2(2) . . . . ?
C21 N5 C23 N8 -120.24(19) . . . . ?
C21 N5 C23 C22 -8.6(2) . . . . ?
C21 N6 C22 N7 103.7(2) . . . . ?
C21 N6 C22 C23 -7.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Theta min = 3.043 deg. The theta value of the missing reflections
are less than 3.043 deg. and therefore reflections
were excluded.
;
####################################################################### 
# 
# 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 1909152'
loop_
_audit_author_name
_audit_author_address
'Xue-Song Wu'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
# end Validation Reply Form
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'0.25(C136 H120 Co8 N16 O48), C36 H36 N24 O12, 2(H O), 5(H2 O)'
_chemical_formula_sum            'C70 H80 Co2 N28 O31'
_chemical_formula_weight         1927.48
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.034(5)
_cell_length_b                   14.409(5)
_cell_length_c                   27.801(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7625(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.064
_cell_measurement_theta_min      2.954
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16951
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.064
_diffrn_reflns_theta_max         25.064
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      293.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4603
_reflns_number_total             6476
_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       'APEX2(Bruker, 2005)'
_computing_data_collection       'APEX2(Bruker, 2005)'
_computing_data_reduction        'SAINT(Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'Shelxl2014 (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT2014 (Sheldrick, 2015a)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6476
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.1019
_refine_ls_restrained_S_all      1.142
_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)+(0.0250P)²+77.2448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N1-C1 \\sim C2-C3 \\sim C4-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O1W(0.85) H1WA(0.85) H1WB(0.85) O3W(0.65) H3WA(0.65) H3WB(0.65)
5.a Riding coordinates:
 O4W(H4W), O2W(H2WA,H2WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
5.b Ternary CH refined with riding coordinates:
 C26(H26), C28(H28), C27(H27), C30(H30), C25(H25), C29(H29)
5.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C24(H24A,H24B), C8(H8A,H8B), C18(H18A,H18B), C6(H6A,H6B),
 C34(H34A,H34B), C7(H7A,H7B), C32(H32A,H32B), C22(H22A,H22B), C20(H20A,H20B)
5.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3), C5(H5), C13(H13), C2(H2), C11(H11), C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 1.08850(5) -0.43697(7) 0.31749(4) 0.0310(3) Uani 1 1 d . . . . .
O10 O 0.8753(3) 0.1532(4) 0.5996(2) 0.0446(15) Uani 1 1 d . . . . .
N6 N 0.8010(4) -0.1686(5) 0.4527(2) 0.0385(17) Uani 1 1 d . . . . .
O5 O 0.8234(3) -0.0711(4) 0.1742(2) 0.0540(17) Uani 1 1 d . . . . .
O8 O 0.8857(3) -0.2591(4) 0.4900(2) 0.0441(15) Uani 1 1 d . . . . .
O7 O 0.9596(3) -0.2288(4) 0.3890(2) 0.0422(14) Uani 1 1 d . . . . .
N3 N 0.9608(3) -0.1204(4) 0.6517(2) 0.0374(16) Uani 1 1 d . . . . .
N10 N 0.8178(4) 0.0169(5) 0.3791(2) 0.0392(16) Uani 1 1 d . . . . .
N5 N 0.8066(4) -0.1706(5) 0.5325(2) 0.0383(16) Uani 1 1 d . . . . .
N13 N 0.8308(3) 0.0054(4) 0.6070(2) 0.0347(15) Uani 1 1 d . . . . .
N2 N 1.0323(3) -0.2077(4) 0.4788(2) 0.0354(16) Uani 1 1 d . . . . .
H2A H 1.045529 -0.196308 0.448652 0.042 Uiso 1 1 calc R . . . .
H2B H 0.987761 -0.226519 0.478121 0.042 Uiso 1 1 calc R . . . .
N4 N 0.8655(4) -0.1574(4) 0.6104(2) 0.0371(16) Uani 1 1 d . . . . .
N12 N 0.7626(4) -0.0128(5) 0.5333(2) 0.0424(17) Uani 1 1 d . . . . .
O6 O 0.9278(3) -0.0660(4) 0.2087(2) 0.0449(15) Uani 1 1 d . . . . .
N8 N 0.9568(3) -0.1006(4) 0.3394(2) 0.0333(15) Uani 1 1 d . . . . .
O9 O 0.9630(3) -0.2503(4) 0.6034(2) 0.0475(15) Uani 1 1 d . . . . .
N7 N 0.8582(3) -0.1433(4) 0.3757(2) 0.0359(16) Uani 1 1 d . . . . .
C26 C 0.8370(4) -0.0599(5) 0.3491(3) 0.0360(19) Uani 1 1 d . . . . .
H26 H 0.800960 -0.073444 0.324894 0.043 Uiso 1 1 calc R . . . .
C10 C 0.8905(4) -0.3270(5) 0.2749(3) 0.0289(17) Uani 1 1 d . . . . .
O11 O 0.7702(3) 0.1278(4) 0.4936(2) 0.0568(18) Uani 1 1 d . . . . .
N14 N 0.9258(4) 0.0424(4) 0.6498(2) 0.0383(17) Uani 1 1 d . . . . .
N9 N 0.9207(3) 0.0610(4) 0.3487(2) 0.0339(15) Uani 1 1 d . . . . .
C19 C 0.9328(4) -0.1828(5) 0.6199(3) 0.0358(19) Uani 1 1 d . . . . .
O1 O 1.0104(3) -0.3589(4) 0.2931(2) 0.0438(15) Uani 1 1 d . . . . .
C23 C 0.9283(5) -0.1644(5) 0.3704(3) 0.0342(19) Uani 1 1 d . . . . .
C21 C 0.8363(4) -0.2039(5) 0.4920(3) 0.0336(19) Uani 1 1 d . . . . .
O12 O 0.8573(4) 0.1658(4) 0.3932(2) 0.0535(17) Uani 1 1 d . . . . .
C14 C 0.7719(4) -0.3220(5) 0.2398(3) 0.0305(18) Uani 1 1 d . . . . .
O3 O 0.6716(4) -0.4038(6) 0.2652(3) 0.073(2) Uani 1 1 d . . . . .
O4 O 0.6761(3) -0.3604(4) 0.1890(2) 0.0479(15) Uani 1 1 d . . . . .
C24 C 1.0290(4) -0.1041(5) 0.3235(3) 0.0355(19) Uani 1 1 d . . . . .
H24A H 1.046238 -0.167097 0.326800 0.043 Uiso 1 1 calc R . . . .
H24B H 1.030974 -0.087778 0.289660 0.043 Uiso 1 1 calc R . . . .
N11 N 0.7546(4) -0.0114(5) 0.4536(3) 0.0459(18) Uani 1 1 d . . . . .
C15 C 0.8231(4) -0.3613(5) 0.2712(3) 0.0330(18) Uani 1 1 d . . . . .
H15 H 0.810517 -0.412145 0.289995 0.040 Uiso 1 1 calc R . . . .
O2 O 0.9285(4) -0.4443(4) 0.3291(3) 0.070(2) Uani 1 1 d . . . . .
C3 C 1.0778(4) -0.4546(5) 0.4918(3) 0.0374(19) Uani 1 1 d D . . . .
H3 H 1.077509 -0.457674 0.525256 0.045 Uiso 1 1 calc R . . . .
C28 C 0.7502(4) -0.1085(6) 0.5221(3) 0.041(2) Uani 1 1 d . . . . .
H28 H 0.706302 -0.130186 0.536646 0.049 Uiso 1 1 calc R . . . .
C27 C 0.7452(5) -0.1084(6) 0.4661(3) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.699662 -0.132009 0.455033 0.049 Uiso 1 1 calc R . . . .
C8 C 0.9952(5) -0.0442(5) 0.4861(3) 0.045(2) Uani 1 1 d . . . . .
H8A H 0.945837 -0.061096 0.486193 0.054 Uiso 1 1 calc R . . . .
H8B H 1.009309 -0.034327 0.452977 0.054 Uiso 1 1 calc R . . . .
C30 C 0.9093(5) -0.0507(5) 0.6660(3) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.900184 -0.052584 0.700655 0.047 Uiso 1 1 calc R . . . .
C5 C 1.0760(4) -0.3687(5) 0.4189(3) 0.0341(19) Uani 1 1 d D . . . .
H5 H 1.074035 -0.311631 0.403404 0.041 Uiso 1 1 calc R . . . .
C25 C 0.9074(4) -0.0291(5) 0.3258(3) 0.0314(17) Uani 1 1 d . . . . .
H25 H 0.903323 -0.023488 0.290799 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7908(4) -0.2414(5) 0.2153(3) 0.0288(17) Uani 1 1 d . . . . .
H13 H 0.759168 -0.214453 0.194016 0.035 Uiso 1 1 calc R . . . .
C2 C 1.0807(5) -0.5347(5) 0.4646(3) 0.044(2) Uani 1 1 d D . . . .
H2 H 1.082413 -0.592422 0.479502 0.053 Uiso 1 1 calc R . . . .
C12 C 0.8564(4) -0.2006(5) 0.2223(3) 0.0286(17) Uani 1 1 d . . . . .
C35 C 0.8644(4) 0.0888(6) 0.3752(3) 0.038(2) Uani 1 1 d . . . . .
N1 N 1.0794(3) -0.4456(4) 0.3922(2) 0.0328(15) Uani 1 1 d D . . . .
C29 C 0.8430(4) -0.0758(5) 0.6366(3) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.802756 -0.089210 0.657483 0.047 Uiso 1 1 calc R . . . .
C18 C 1.0304(4) -0.1267(6) 0.6722(3) 0.041(2) Uani 1 1 d . . . . .
H18A H 1.048275 -0.189088 0.667394 0.049 Uiso 1 1 calc R . . . .
H18B H 1.027448 -0.115842 0.706559 0.049 Uiso 1 1 calc R . . . .
C6 C 1.0763(5) -0.2823(6) 0.4987(3) 0.048(2) Uani 1 1 d . . . . .
H6A H 1.060220 -0.296703 0.530954 0.058 Uiso 1 1 calc R . . . .
H6B H 1.124364 -0.260318 0.501089 0.058 Uiso 1 1 calc R . . . .
C17 C 0.8707(4) -0.1078(5) 0.1994(3) 0.0322(18) Uani 1 1 d . . . . .
C4 C 1.0752(4) -0.3703(5) 0.4688(3) 0.0364(19) Uani 1 1 d D . . . .
C34 C 0.7518(5) 0.0256(6) 0.4045(3) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.715679 -0.007116 0.386689 0.056 Uiso 1 1 calc R . . . .
H34B H 0.738696 0.090558 0.405840 0.056 Uiso 1 1 calc R . . . .
C7 C 1.0370(5) -0.1217(5) 0.5068(3) 0.0378(19) Uani 1 1 d . . . . .
H7A H 1.085893 -0.102842 0.508726 0.045 Uiso 1 1 calc R . . . .
H7B H 1.020828 -0.133721 0.539326 0.045 Uiso 1 1 calc R . . . .
C11 C 0.9071(4) -0.2451(5) 0.2504(3) 0.0303(17) Uani 1 1 d . . . . .
H11 H 0.952049 -0.220153 0.252909 0.036 Uiso 1 1 calc R . . . .
C9 C 0.9466(4) -0.3802(5) 0.3020(3) 0.0343(19) Uani 1 1 d . . . . .
C32 C 0.7649(4) 0.0228(6) 0.5825(3) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.756633 0.089220 0.581688 0.053 Uiso 1 1 calc R . . . .
H32B H 0.727178 -0.005347 0.600780 0.053 Uiso 1 1 calc R . . . .
C16 C 0.7012(5) -0.3652(6) 0.2322(3) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.7642(4) 0.0442(6) 0.4934(3) 0.042(2) Uani 1 1 d . . . . .
C31 C 0.8757(4) 0.0752(6) 0.6173(3) 0.0372(19) Uani 1 1 d . . . . .
C22 C 0.8129(5) -0.2021(5) 0.4039(3) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.833443 -0.263616 0.405531 0.049 Uiso 1 1 calc R . . . .
H22B H 0.767978 -0.207483 0.387698 0.049 Uiso 1 1 calc R . . . .
C20 C 0.8192(5) -0.2111(6) 0.5798(3) 0.045(2) Uani 1 1 d . . . . .
H20A H 0.774385 -0.218316 0.596043 0.054 Uiso 1 1 calc R . . . .
H20B H 0.839099 -0.272471 0.575576 0.054 Uiso 1 1 calc R . . . .
C1 C 1.0810(4) -0.5281(5) 0.4157(3) 0.039(2) Uani 1 1 d D . . . .
H1 H 1.082270 -0.582421 0.397684 0.047 Uiso 1 1 calc R . . . .
O4W O 0.8149(5) 0.0666(7) 0.7274(4) 0.114(3) Uani 1 1 d . U . . .
H4W H 0.775421 0.068064 0.713103 0.172 Uiso 1 1 d R . . . .
O2W O 0.5829(5) -0.1154(6) 0.3799(3) 0.108(3) Uani 1 1 d . U . . .
H2WA H 0.545630 -0.147666 0.382385 0.162 Uiso 1 1 d R . . . .
H2WB H 0.573400 -0.066326 0.364245 0.162 Uiso 1 1 d R . . . .
O1W O 0.6837(5) -0.1805(8) 0.3150(4) 0.104(3) Uani 0.85 1 d . . P . .
H1WA H 0.652565 -0.159832 0.334078 0.156 Uiso 0.85 1 d R . P . .
H1WB H 0.683765 -0.146982 0.289818 0.156 Uiso 0.85 1 d R . P . .
O3W O 0.9021(7) -0.4197(10) 0.4227(5) 0.105(4) Uani 0.65 1 d . U P . .
H3WA H 0.910895 -0.413102 0.392894 0.157 Uiso 0.65 1 d R . P . .
H3WB H 0.899475 -0.366412 0.435624 0.157 Uiso 0.65 1 d R . 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
Co1 O6 2.021(5) 4_745 ?
Co1 O1 1.983(5) . ?
Co1 O4 2.008(5) 6_656 ?
Co1 N1 2.088(6) . ?
O10 C31 1.229(10) . ?
N6 C21 1.379(10) . ?
N6 C27 1.421(10) . ?
N6 C22 1.458(10) . ?
O5 C17 1.257(9) . ?
O8 C21 1.233(9) . ?
O7 C23 1.218(9) . ?
N3 C19 1.368(10) . ?
N3 C30 1.458(10) . ?
N3 C18 1.446(10) . ?
N10 C26 1.435(10) . ?
N10 C35 1.367(10) . ?
N10 C34 1.446(11) . ?
N5 C21 1.348(10) . ?
N5 C28 1.427(10) . ?
N5 C20 1.459(10) . ?
N13 C29 1.451(10) . ?
N13 C32 1.448(10) . ?
N13 C31 1.351(10) . ?
N2 C6 1.472(10) . ?
N2 C7 1.467(9) . ?
N4 C19 1.358(10) . ?
N4 C29 1.448(10) . ?
N4 C20 1.449(10) . ?
N12 C28 1.432(11) . ?
N12 C32 1.459(10) . ?
N12 C33 1.382(11) . ?
O6 C17 1.270(9) . ?
N8 C23 1.372(10) . ?
N8 C24 1.445(10) . ?
N8 C25 1.445(9) . ?
O9 C19 1.219(10) . ?
N7 C26 1.468(10) . ?
N7 C23 1.377(10) . ?
N7 C22 1.440(10) . ?
C26 C25 1.552(11) . ?
C10 C15 1.380(11) . ?
C10 C11 1.397(10) . ?
C10 C9 1.516(10) . ?
O11 C33 1.210(10) . ?
N14 C24 1.443(10) 5_756 ?
N14 C30 1.449(10) . ?
N14 C31 1.395(10) . ?
N9 C25 1.467(10) . ?
N9 C35 1.362(10) . ?
N9 C18 1.449(10) 5_756 ?
O1 C9 1.276(10) . ?
O12 C35 1.224(10) . ?
C14 C15 1.426(11) . ?
C14 C13 1.393(10) . ?
C14 C16 1.499(11) . ?
O3 C16 1.210(10) . ?
O4 C16 1.294(10) . ?
N11 C27 1.452(10) . ?
N11 C34 1.465(10) . ?
N11 C33 1.379(11) . ?
O2 C9 1.241(10) . ?
C3 C2 1.381(10) . ?
C3 C4 1.374(11) . ?
C28 C27 1.561(11) . ?
C8 C8 1.502(15) 5_756 ?
C8 C7 1.488(11) . ?
C30 C29 1.547(12) . ?
C5 N1 1.335(9) . ?
C5 C4 1.387(10) . ?
C13 C12 1.393(10) . ?
C2 C1 1.363(12) . ?
C12 C17 1.506(10) . ?
C12 C11 1.399(10) . ?
N1 C1 1.356(9) . ?
C6 C4 1.516(11) . ?

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
O6 Co1 N1 106.9(2) 4_745 . ?
O1 Co1 O6 106.5(2) . 4_745 ?
O1 Co1 O4 106.3(3) . 6_656 ?
O1 Co1 N1 108.1(2) . . ?
O4 Co1 O6 126.9(3) 6_656 4_745 ?
O4 Co1 N1 101.0(3) 6_656 . ?
C21 N6 C27 112.5(7) . . ?
C21 N6 C22 122.6(7) . . ?
C27 N6 C22 124.2(7) . . ?
C19 N3 C30 111.6(7) . . ?
C19 N3 C18 124.8(7) . . ?
C18 N3 C30 123.5(7) . . ?
C26 N10 C34 124.8(7) . . ?
C35 N10 C26 111.9(7) . . ?
C35 N10 C34 122.5(7) . . ?
C21 N5 C28 111.8(7) . . ?
C21 N5 C20 122.9(7) . . ?
C28 N5 C20 123.7(7) . . ?
C32 N13 C29 123.0(7) . . ?
C31 N13 C29 112.2(7) . . ?
C31 N13 C32 121.3(7) . . ?
C7 N2 C6 112.5(6) . . ?
C19 N4 C29 113.6(7) . . ?
C19 N4 C20 123.0(7) . . ?
C29 N4 C20 123.2(7) . . ?
C28 N12 C32 123.2(7) . . ?
C33 N12 C28 113.6(7) . . ?
C33 N12 C32 122.8(7) . . ?
C17 O6 Co1 103.4(5) . 4_755 ?
C23 N8 C24 123.0(7) . . ?
C23 N8 C25 112.7(6) . . ?
C24 N8 C25 124.3(6) . . ?
C23 N7 C26 113.2(6) . . ?
C23 N7 C22 120.6(7) . . ?
C22 N7 C26 126.3(7) . . ?
N10 C26 N7 114.1(6) . . ?
N10 C26 C25 104.0(6) . . ?
N7 C26 C25 102.0(6) . . ?
C15 C10 C11 118.6(7) . . ?
C15 C10 C9 120.7(7) . . ?
C11 C10 C9 120.6(7) . . ?
C24 N14 C30 122.7(7) 5_756 . ?
C31 N14 C24 122.1(7) . 5_756 ?
C31 N14 C30 111.5(7) . . ?
C35 N9 C25 111.0(6) . . ?
C35 N9 C18 122.0(7) . 5_756 ?
C18 N9 C25 121.1(6) 5_756 . ?
N4 C19 N3 108.4(7) . . ?
O9 C19 N3 125.7(8) . . ?
O9 C19 N4 125.9(8) . . ?
C9 O1 Co1 120.7(5) . . ?
O7 C23 N8 125.8(8) . . ?
O7 C23 N7 126.6(8) . . ?
N8 C23 N7 107.5(7) . . ?
O8 C21 N6 125.1(8) . . ?
O8 C21 N5 125.9(8) . . ?
N5 C21 N6 109.0(7) . . ?
C15 C14 C16 122.3(7) . . ?
C13 C14 C15 117.0(7) . . ?
C13 C14 C16 120.6(7) . . ?
C16 O4 Co1 111.1(5) . 6_556 ?
N14 C24 N8 112.9(6) 5_756 . ?
C27 N11 C34 124.6(7) . . ?
C33 N11 C27 112.5(7) . . ?
C33 N11 C34 122.8(7) . . ?
C10 C15 C14 122.5(7) . . ?
C4 C3 C2 119.0(7) . . ?
N5 C28 N12 115.9(7) . . ?
N5 C28 C27 104.3(7) . . ?
N12 C28 C27 103.1(7) . . ?
N6 C27 N11 115.6(7) . . ?
N6 C27 C28 102.4(7) . . ?
N11 C27 C28 103.4(7) . . ?
C7 C8 C8 111.8(9) . 5_756 ?
N3 C30 C29 104.1(6) . . ?
N14 C30 N3 114.1(7) . . ?
N14 C30 C29 103.3(6) . . ?
N1 C5 C4 122.9(7) . . ?
N8 C25 C26 104.4(6) . . ?
N8 C25 N9 113.9(6) . . ?
N9 C25 C26 102.8(6) . . ?
C12 C13 C14 121.0(7) . . ?
C1 C2 C3 119.3(7) . . ?
C13 C12 C17 118.6(7) . . ?
C13 C12 C11 120.2(7) . . ?
C11 C12 C17 121.2(7) . . ?
N9 C35 N10 109.3(7) . . ?
O12 C35 N10 125.6(8) . . ?
O12 C35 N9 125.1(8) . . ?
C5 N1 Co1 120.5(5) . . ?
C5 N1 C1 117.4(7) . . ?
C1 N1 Co1 122.0(5) . . ?
N13 C29 C30 104.0(6) . . ?
N4 C29 N13 114.7(6) . . ?
N4 C29 C30 102.3(7) . . ?
N3 C18 N9 112.9(6) . 5_756 ?
N2 C6 C4 113.4(7) . . ?
O5 C17 O6 121.8(7) . . ?
O5 C17 C12 118.7(7) . . ?
O6 C17 C12 119.3(7) . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 C6 118.9(7) . . ?
C5 C4 C6 122.3(7) . . ?
N10 C34 N11 113.1(7) . . ?
N2 C7 C8 113.2(7) . . ?
C10 C11 C12 120.2(7) . . ?
O1 C9 C10 116.9(7) . . ?
O2 C9 C10 118.9(8) . . ?
O2 C9 O1 124.1(7) . . ?
N13 C32 N12 113.9(7) . . ?
O3 C16 C14 120.2(8) . . ?
O3 C16 O4 123.7(8) . . ?
O4 C16 C14 116.1(7) . . ?
O11 C33 N12 126.2(9) . . ?
O11 C33 N11 126.5(9) . . ?
N11 C33 N12 107.3(7) . . ?
O10 C31 N13 126.2(8) . . ?
O10 C31 N14 125.1(8) . . ?
N13 C31 N14 108.6(7) . . ?
N7 C22 N6 113.9(6) . . ?
N4 C20 N5 114.6(6) . . ?
N1 C1 C2 122.8(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.957 Why?  
RESPONSE: crystal quality was suboptimal; we were able to make
only a single collection.
;
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Theta min = 2.954 deg. The theta value of the missing reflections
are less than 2.954 deg. and therefore reflections
were excluded.
;
####################################################################### 
# 
# 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 1909153'
loop_
_audit_author_name
_audit_author_address
'Xue-Song Wu'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Co N2 O6, C18 H18 N12 O6'
_chemical_formula_sum            'C41 H57 Co N14 O22'
_chemical_formula_weight         1156.93
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.868(5)
_cell_length_b                   14.824(5)
_cell_length_c                   25.364(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.949(5)
_cell_angle_gamma                90
_cell_volume                     5207(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.086
_cell_measurement_theta_min      2.528
_shelx_estimated_absorpt_T_max   0.54
_shelx_estimated_absorpt_T_min   0.21
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41404
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.086
_diffrn_reflns_theta_max         25.086
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_temperature      293.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7560
_reflns_number_total             9162
_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       'APEX2(Bruker, 2005)'
_computing_data_collection       'APEX2(Bruker, 2005)'
_computing_data_reduction        'SAINT(Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'Shelxl2014 (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT2014 (Sheldrick, 2015a)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.089
_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)+(0.1046P)²+3.8460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Rigid bond restraints
 O3, Co1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C41(H41), C38(H38), C39(H39), C40(H40), C43(H43), C42(H42)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C23(H23A,H23B), C22(H22A,H22B), C34(H34A,H34B), C32(H32A,H32B),
 C26(H26A,H26B), C24(H24A,H24B), C36(H36A,H36B), C30(H30A,H30B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C13(H13), C9(H9), C7(H7), C4(H4), C21(H21), C3(H3),
 C17(H17), C19(H19), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 -0.39442(2) 0.46744(2) 0.17281(2) 0.02738(13) Uani 1 1 d . U . . .
O6 O 0.43967(15) 0.49467(16) 0.14794(10) 0.0486(6) Uani 1 1 d . . . . .
O5 O 0.50016(13) 0.37780(14) 0.19061(9) 0.0382(5) Uani 1 1 d . . . . .
O12 O 0.42838(19) 0.26168(16) 0.08359(9) 0.0513(6) Uani 1 1 d . . . . .
O2 O -0.28764(14) 0.38854(15) 0.20208(8) 0.0401(5) Uani 1 1 d . . . . .
C12 C -0.12854(18) 0.33269(18) 0.19991(11) 0.0269(6) Uani 1 1 d . . . . .
N1 N -0.38090(17) 0.45387(15) 0.09220(10) 0.0308(5) Uani 1 1 d . . . . .
O4 O -0.0665(2) 0.03327(15) 0.24488(10) 0.0535(6) Uani 1 1 d . . . . .
O9 O 0.3541(2) -0.16573(16) -0.11771(10) 0.0619(7) Uani 1 1 d . . . . .
C10 C -0.0742(2) 0.19307(18) 0.23937(11) 0.0289(6) Uani 1 1 d . . . . .
N2 N -0.4395(2) 0.20468(16) 0.00763(11) 0.0443(7) Uani 1 1 d . . . . .
H2A H -0.490158 0.226156 -0.011350 0.053 Uiso 1 1 calc R . . . .
H2B H -0.452477 0.208729 0.041551 0.053 Uiso 1 1 calc R . . . .
C15 C -0.0922(2) 0.1042(2) 0.26624(12) 0.0350(6) Uani 1 1 d . . . . .
C2 C 0.32943(19) 0.38484(19) 0.17844(12) 0.0323(6) Uani 1 1 d . . . . .
C6 C 0.1609(2) 0.3808(2) 0.15271(12) 0.0339(6) Uani 1 1 d . . . . .
H6 H 0.110285 0.398744 0.129605 0.041 Uiso 1 1 calc R . . . .
C5 C 0.14232(18) 0.32301(18) 0.19393(11) 0.0273(6) Uani 1 1 d . . . . .
O10 O 0.5322(2) 0.19914(16) -0.13051(11) 0.0666(8) Uani 1 1 d . . . . .
C8 C 0.04179(18) 0.29628(18) 0.20443(11) 0.0264(5) Uani 1 1 d . . . . .
C11 C -0.14889(18) 0.25255(19) 0.22530(11) 0.0295(6) Uani 1 1 d . . . . .
H11 H -0.212073 0.238621 0.232891 0.035 Uiso 1 1 calc R . . . .
C1 C 0.4284(2) 0.4211(2) 0.17121(12) 0.0349(7) Uani 1 1 d . . . . .
C13 C -0.03401(18) 0.35460(18) 0.19020(10) 0.0268(6) Uani 1 1 d . . . . .
H13 H -0.020876 0.409116 0.173903 0.032 Uiso 1 1 calc R . . . .
O1 O -0.18751(17) 0.46013(17) 0.15194(13) 0.0625(8) Uani 1 1 d . . . . .
C9 C 0.01961(19) 0.21495(18) 0.22865(11) 0.0293(6) Uani 1 1 d . . . . .
H9 H 0.069024 0.174586 0.237776 0.035 Uiso 1 1 calc R . . . .
C7 C 0.2527(2) 0.4125(2) 0.14514(13) 0.0375(7) Uani 1 1 d . . . . .
H7 H 0.263141 0.452362 0.117699 0.045 Uiso 1 1 calc R . . . .
O8 O 0.1741(2) -0.09169(17) -0.03579(12) 0.0687(8) Uani 1 1 d . . . . .
N6 N 0.2771(2) 0.19923(19) 0.08417(12) 0.0521(7) Uani 1 1 d . . . . .
N10 N 0.3151(3) 0.0045(2) 0.14570(13) 0.0582(8) Uani 1 1 d . . . . .
C4 C 0.22073(19) 0.29405(19) 0.22641(12) 0.0325(6) Uani 1 1 d . . . . .
H4 H 0.210672 0.253876 0.253745 0.039 Uiso 1 1 calc R . . . .
C21 C -0.3706(2) 0.37165(18) 0.07149(12) 0.0342(6) Uani 1 1 d . . . . .
H21 H -0.366818 0.322377 0.094197 0.041 Uiso 1 1 calc R . . . .
C33 C 0.3707(3) 0.2096(2) 0.10122(13) 0.0457(8) Uani 1 1 d . . . . .
N13 N 0.2001(3) 0.02865(19) -0.09007(13) 0.0564(8) Uani 1 1 d . . . . .
C3 C 0.31222(19) 0.3241(2) 0.21844(12) 0.0339(6) Uani 1 1 d . . . . .
H3 H 0.363576 0.303501 0.240206 0.041 Uiso 1 1 calc R . . . .
N14 N 0.3190(3) -0.02306(19) -0.14943(12) 0.0564(8) Uani 1 1 d . . . . .
N3 N 0.3911(3) 0.12535(19) -0.15556(12) 0.0549(8) Uani 1 1 d . . . . .
N7 N 0.3888(3) 0.15250(19) 0.14301(11) 0.0532(8) Uani 1 1 d . . . . .
N5 N 0.2392(2) 0.19808(19) -0.00988(12) 0.0524(7) Uani 1 1 d . . . . .
N11 N 0.2091(3) 0.04739(19) 0.08196(13) 0.0557(8) Uani 1 1 d . . . . .
C14 C -0.20625(19) 0.39887(19) 0.18305(12) 0.0332(6) Uani 1 1 d . . . . .
N9 N 0.4691(3) -0.06142(19) 0.17335(12) 0.0582(8) Uani 1 1 d . . . . .
O7 O 0.2442(2) -0.10395(17) 0.09132(13) 0.0713(8) Uani 1 1 d . . . . .
N4 N 0.2789(3) 0.17435(19) -0.09226(12) 0.0553(8) Uani 1 1 d . . . . .
N12 N 0.1516(3) 0.0558(2) -0.00944(14) 0.0652(9) Uani 1 1 d . . . . .
C23 C -0.4256(3) 0.1079(2) -0.00609(14) 0.0474(8) Uani 1 1 d . . . . .
H23A H -0.368192 0.085592 0.013087 0.057 Uiso 1 1 calc R . . . .
H23B H -0.415002 0.103340 -0.043496 0.057 Uiso 1 1 calc R . . . .
C22 C -0.3536(3) 0.2612(2) -0.00206(14) 0.0467(8) Uani 1 1 d . . . . .
H22A H -0.343792 0.262761 -0.039640 0.056 Uiso 1 1 calc R . . . .
H22B H -0.296866 0.234303 0.015465 0.056 Uiso 1 1 calc R . . . .
N8 N 0.5426(3) 0.08691(19) 0.16869(12) 0.0567(8) Uani 1 1 d . . . . .
C20 C -0.3654(2) 0.35641(19) 0.01786(12) 0.0365(7) Uani 1 1 d . . . . .
C34 C 0.2356(3) 0.2479(2) 0.03932(15) 0.0537(9) Uani 1 1 d . . . . .
H34A H 0.269991 0.304427 0.035937 0.064 Uiso 1 1 calc R . . . .
H34B H 0.168893 0.262015 0.045549 0.064 Uiso 1 1 calc R . . . .
C41 C 0.2284(3) 0.1292(2) 0.11215(15) 0.0543(9) Uani 1 1 d . . . . .
H41 H 0.169907 0.152082 0.127719 0.065 Uiso 1 1 calc R . . . .
C17 C -0.3852(3) 0.52403(19) 0.05926(14) 0.0428(8) Uani 1 1 d . . . . .
H17 H -0.392224 0.581500 0.073258 0.051 Uiso 1 1 calc R . . . .
C19 C -0.3714(3) 0.4294(2) -0.01559(13) 0.0480(8) Uani 1 1 d . . . . .
H19 H -0.369864 0.421454 -0.051908 0.058 Uiso 1 1 calc R . . . .
C38 C 0.3622(4) 0.0424(2) -0.18300(13) 0.0558(10) Uani 1 1 d . . . . .
H38 H 0.321765 0.054445 -0.215045 0.067 Uiso 1 1 calc R . . . .
C39 C 0.1896(3) 0.1265(2) -0.08899(16) 0.0580(10) Uani 1 1 d . . . . .
H39 H 0.140726 0.147621 -0.115439 0.070 Uiso 1 1 calc R . . . .
C37 C 0.4884(4) 0.1356(2) -0.15105(14) 0.0566(10) Uani 1 1 d . . . . .
C32 C 0.4751(3) 0.1585(2) 0.17683(15) 0.0580(10) Uani 1 1 d . . . . .
H32A H 0.506333 0.215821 0.170734 0.070 Uiso 1 1 calc R . . . .
H32B H 0.457311 0.157394 0.213323 0.070 Uiso 1 1 calc R . . . .
C40 C 0.1597(3) 0.1453(3) -0.03220(17) 0.0592(10) Uani 1 1 d . . . . .
H40 H 0.098503 0.178350 -0.031961 0.071 Uiso 1 1 calc R . . . .
C18 C -0.3798(3) 0.5153(2) 0.00576(15) 0.0523(9) Uani 1 1 d . . . . .
H18 H -0.381693 0.565861 -0.015938 0.063 Uiso 1 1 calc R . . . .
C43 C 0.5398(3) 0.0009(2) 0.19564(13) 0.0580(10) Uani 1 1 d . . . . .
H43 H 0.533917 0.008477 0.233720 0.070 Uiso 1 1 calc R . . . .
C26 C 0.2179(4) -0.0216(2) -0.13726(15) 0.0614(11) Uani 1 1 d . . . . .
H26A H 0.180568 0.004703 -0.166763 0.074 Uiso 1 1 calc R . . . .
H26B H 0.195765 -0.083161 -0.132996 0.074 Uiso 1 1 calc R . . . .
C42 C 0.3051(3) 0.1001(2) 0.15503(15) 0.0564(10) Uani 1 1 d . . . . .
H42 H 0.284327 0.112609 0.190651 0.068 Uiso 1 1 calc R . . . .
C25 C 0.3751(3) -0.0991(2) -0.14298(13) 0.0530(9) Uani 1 1 d . . . . .
C24 C -0.5097(3) 0.04920(19) 0.00634(16) 0.0520(9) Uani 1 1 d . . . . .
H24A H -0.566837 0.069347 -0.014012 0.062 Uiso 1 1 calc R . . . .
H24B H -0.522132 0.054939 0.043476 0.062 Uiso 1 1 calc R . . . .
C36 C 0.3249(3) 0.1933(2) -0.14119(15) 0.0578(10) Uani 1 1 d . . . . .
H36A H 0.275445 0.199877 -0.169370 0.069 Uiso 1 1 calc R . . . .
H36B H 0.359022 0.250327 -0.137648 0.069 Uiso 1 1 calc R . . . .
C30 C 0.3680(4) -0.0560(3) 0.18175(17) 0.0683(13) Uani 1 1 d . . . . .
H30A H 0.359702 -0.035872 0.217633 0.082 Uiso 1 1 calc R . . . .
H30B H 0.340242 -0.115864 0.178191 0.082 Uiso 1 1 calc R . . . .
C29 C 0.2545(3) -0.0250(2) 0.10502(17) 0.0589(11) Uani 1 1 d . . . . .
C27 C 0.1758(3) -0.0113(2) -0.04430(16) 0.0556(9) Uani 1 1 d . . . . .
C28 C 0.1285(3) 0.0375(3) 0.04448(18) 0.0670(12) Uani 1 1 d . . . . .
H28A H 0.077503 0.078231 0.054124 0.080 Uiso 1 1 calc R . . . .
H28B H 0.103865 -0.023530 0.046588 0.080 Uiso 1 1 calc R . . . .
C35 C 0.3057(3) 0.2168(2) -0.04596(14) 0.0473(8) Uani 1 1 d . . . . .
O11 O 0.37715(19) 0.26384(15) -0.03870(10) 0.0520(6) Uani 1 1 d . . . . .
O3 O -0.37077(18) 0.60270(15) 0.18979(10) 0.0482(6) Uani 1 1 d . 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 O6 2.389(2) 1_455 ?
Co1 O5 2.043(2) 1_455 ?
Co1 O2 2.000(2) . ?
Co1 N1 2.072(2) . ?
Co1 O4 2.392(3) 2_455 ?
Co1 O3 2.073(2) . ?
O6 C1 1.254(4) . ?
O5 C1 1.263(4) . ?
O12 C33 1.213(4) . ?
O2 C14 1.260(3) . ?
C12 C11 1.387(4) . ?
C12 C13 1.385(4) . ?
C12 C14 1.503(4) . ?
N1 C21 1.338(4) . ?
N1 C17 1.333(4) . ?
O4 C15 1.244(4) . ?
O9 C25 1.221(4) . ?
C10 C15 1.510(4) . ?
C10 C11 1.392(4) . ?
C10 C9 1.382(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C23 1.491(4) . ?
N2 C22 1.487(4) . ?
C15 O3 1.252(4) 2_445 ?
C2 C1 1.494(4) . ?
C2 C7 1.386(4) . ?
C2 C3 1.386(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.387(4) . ?
C6 C7 1.379(4) . ?
C5 C8 1.487(4) . ?
C5 C4 1.398(4) . ?
O10 C37 1.223(5) . ?
C8 C13 1.394(4) . ?
C8 C9 1.395(4) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
O1 C14 1.239(4) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
O8 C27 1.212(4) . ?
N6 C33 1.356(5) . ?
N6 C34 1.441(5) . ?
N6 C41 1.444(4) . ?
N10 C42 1.445(4) . ?
N10 C30 1.452(6) . ?
N10 C29 1.368(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.370(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(4) . ?
C33 N7 1.370(5) . ?
N13 C39 1.458(5) . ?
N13 C26 1.442(5) . ?
N13 C27 1.361(5) . ?
C3 H3 0.9300 . ?
N14 C38 1.442(5) . ?
N14 C26 1.451(6) . ?
N14 C25 1.374(5) . ?
N3 C38 1.458(4) . ?
N3 C37 1.358(6) . ?
N3 C36 1.423(5) . ?
N7 C32 1.439(5) . ?
N7 C42 1.442(5) . ?
N5 C34 1.453(5) . ?
N5 C40 1.445(5) . ?
N5 C35 1.361(5) . ?
N11 C41 1.452(4) . ?
N11 C29 1.361(5) . ?
N11 C28 1.437(6) . ?
N9 C37 1.382(5) 3_655 ?
N9 C43 1.442(5) . ?
N9 C30 1.431(6) . ?
O7 C29 1.228(4) . ?
N4 C39 1.433(5) . ?
N4 C36 1.452(5) . ?
N4 C35 1.367(5) . ?
N12 C40 1.453(5) . ?
N12 C27 1.383(5) . ?
N12 C28 1.446(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.501(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C20 1.510(4) . ?
N8 C32 1.438(5) . ?
N8 C43 1.448(4) . ?
N8 C25 1.356(5) 3_655 ?
C20 C19 1.375(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C41 H41 0.9800 . ?
C41 C42 1.544(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(5) . ?
C38 H38 0.9800 . ?
C38 C43 1.551(6) 3_655 ?
C39 H39 0.9800 . ?
C39 C40 1.545(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C40 H40 0.9800 . ?
C18 H18 0.9300 . ?
C43 H43 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C42 H42 0.9800 . ?
C24 C24 1.521(6) 3_455 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C35 O11 1.217(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
O6 Co1 O4 84.44(9) 1_455 2_455 ?
O5 Co1 O6 58.52(8) 1_455 1_455 ?
O5 Co1 N1 104.89(9) 1_455 . ?
O5 Co1 O4 82.86(9) 1_455 2_455 ?
O5 Co1 O3 133.66(9) 1_455 . ?
O2 Co1 O6 151.86(9) . 1_455 ?
O2 Co1 O5 93.57(9) . 1_455 ?
O2 Co1 N1 101.92(9) . . ?
O2 Co1 O4 96.39(9) . 2_455 ?
O2 Co1 O3 112.48(10) . . ?
N1 Co1 O6 83.72(9) . 1_455 ?
N1 Co1 O4 159.51(9) . 2_455 ?
N1 Co1 O3 106.10(9) . . ?
O3 Co1 O6 91.79(9) . 1_455 ?
O3 Co1 O4 57.64(8) . 2_455 ?
C1 O6 Co1 82.57(17) . 1_655 ?
C1 O5 Co1 98.17(18) . 1_655 ?
C14 O2 Co1 116.60(19) . . ?
C11 C12 C14 122.1(2) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 C14 117.9(2) . . ?
C21 N1 Co1 119.52(19) . . ?
C17 N1 Co1 122.6(2) . . ?
C17 N1 C21 117.8(3) . . ?
C15 O4 Co1 83.21(19) . 2_445 ?
C11 C10 C15 122.0(2) . . ?
C9 C10 C15 118.2(2) . . ?
C9 C10 C11 119.8(2) . . ?
H2A N2 H2B 107.8 . . ?
C23 N2 H2A 109.0 . . ?
C23 N2 H2B 109.0 . . ?
C22 N2 H2A 109.0 . . ?
C22 N2 H2B 109.0 . . ?
C22 N2 C23 113.0(3) . . ?
O4 C15 C10 118.9(3) . . ?
O4 C15 O3 120.9(3) . 2_445 ?
O3 C15 C10 120.2(3) 2_445 . ?
C7 C2 C1 120.0(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C7 118.8(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C6 C5 C8 120.8(2) . . ?
C6 C5 C4 117.7(2) . . ?
C4 C5 C8 121.4(2) . . ?
C13 C8 C5 119.3(2) . . ?
C13 C8 C9 118.0(2) . . ?
C9 C8 C5 122.6(2) . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O6 C1 O5 120.7(3) . . ?
O6 C1 C2 120.6(3) . . ?
O5 C1 C2 118.7(3) . . ?
C12 C13 C8 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C33 N6 C34 122.1(3) . . ?
C33 N6 C41 112.9(3) . . ?
C34 N6 C41 124.7(3) . . ?
C42 N10 C30 123.5(3) . . ?
C29 N10 C42 112.1(3) . . ?
C29 N10 C30 123.3(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
N1 C21 H21 118.4 . . ?
N1 C21 C20 123.1(3) . . ?
C20 C21 H21 118.4 . . ?
O12 C33 N6 126.4(3) . . ?
O12 C33 N7 125.5(4) . . ?
N6 C33 N7 108.1(3) . . ?
C26 N13 C39 123.5(3) . . ?
C27 N13 C39 112.8(3) . . ?
C27 N13 C26 122.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C38 N14 C26 123.5(3) . . ?
C25 N14 C38 111.9(4) . . ?
C25 N14 C26 122.2(3) . . ?
C37 N3 C38 112.4(3) . . ?
C37 N3 C36 123.4(3) . . ?
C36 N3 C38 123.7(4) . . ?
C33 N7 C32 122.5(3) . . ?
C33 N7 C42 112.3(3) . . ?
C32 N7 C42 124.1(3) . . ?
C40 N5 C34 123.6(3) . . ?
C35 N5 C34 121.9(3) . . ?
C35 N5 C40 112.2(3) . . ?
C29 N11 C41 111.3(3) . . ?
C29 N11 C28 122.1(3) . . ?
C28 N11 C41 123.3(3) . . ?
O2 C14 C12 117.1(3) . . ?
O1 C14 O2 123.7(3) . . ?
O1 C14 C12 119.2(2) . . ?
C37 N9 C43 112.0(4) 3_655 . ?
C37 N9 C30 123.2(3) 3_655 . ?
C30 N9 C43 123.9(3) . . ?
C39 N4 C36 124.4(3) . . ?
C35 N4 C39 112.1(3) . . ?
C35 N4 C36 122.2(3) . . ?
C27 N12 C40 112.1(3) . . ?
C27 N12 C28 122.9(3) . . ?
C28 N12 C40 124.9(3) . . ?
N2 C23 H23A 108.9 . . ?
N2 C23 H23B 108.9 . . ?
N2 C23 C24 113.4(3) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
N2 C22 H22A 109.3 . . ?
N2 C22 H22B 109.3 . . ?
N2 C22 C20 111.7(3) . . ?
H22A C22 H22B 107.9 . . ?
C20 C22 H22A 109.3 . . ?
C20 C22 H22B 109.3 . . ?
C32 N8 C43 123.3(3) . . ?
C25 N8 C32 122.8(3) 3_655 . ?
C25 N8 C43 112.8(3) 3_655 . ?
C21 C20 C22 119.6(3) . . ?
C19 C20 C21 118.3(3) . . ?
C19 C20 C22 122.2(3) . . ?
N6 C34 N5 113.2(3) . . ?
N6 C34 H34A 108.9 . . ?
N6 C34 H34B 108.9 . . ?
N5 C34 H34A 108.9 . . ?
N5 C34 H34B 108.9 . . ?
H34A C34 H34B 107.8 . . ?
N6 C41 N11 114.8(3) . . ?
N6 C41 H41 111.6 . . ?
N6 C41 C42 102.9(3) . . ?
N11 C41 H41 111.6 . . ?
N11 C41 C42 103.8(3) . . ?
C42 C41 H41 111.6 . . ?
N1 C17 H17 118.5 . . ?
N1 C17 C18 123.0(3) . . ?
C18 C17 H17 118.5 . . ?
C20 C19 H19 120.5 . . ?
C20 C19 C18 118.9(3) . . ?
C18 C19 H19 120.5 . . ?
N14 C38 N3 113.4(3) . . ?
N14 C38 H38 112.0 . . ?
N14 C38 C43 103.8(3) . 3_655 ?
N3 C38 H38 112.0 . . ?
N3 C38 C43 103.1(3) . 3_655 ?
C43 C38 H38 112.0 3_655 . ?
N13 C39 H39 111.8 . . ?
N13 C39 C40 103.2(3) . . ?
N4 C39 N13 113.8(3) . . ?
N4 C39 H39 111.8 . . ?
N4 C39 C40 103.8(3) . . ?
C40 C39 H39 111.8 . . ?
O10 C37 N3 126.3(4) . . ?
O10 C37 N9 125.1(4) . 3_655 ?
N3 C37 N9 108.7(3) . 3_655 ?
N7 C32 H32A 108.9 . . ?
N7 C32 H32B 108.9 . . ?
N8 C32 N7 113.4(3) . . ?
N8 C32 H32A 108.9 . . ?
N8 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N5 C40 N12 114.3(3) . . ?
N5 C40 C39 103.1(3) . . ?
N5 C40 H40 111.7 . . ?
N12 C40 C39 103.7(3) . . ?
N12 C40 H40 111.7 . . ?
C39 C40 H40 111.7 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N9 C43 N8 114.4(3) . . ?
N9 C43 C38 103.8(3) . 3_655 ?
N9 C43 H43 111.7 . . ?
N8 C43 C38 102.8(3) . 3_655 ?
N8 C43 H43 111.7 . . ?
C38 C43 H43 111.7 3_655 . ?
N13 C26 N14 113.1(3) . . ?
N13 C26 H26A 109.0 . . ?
N13 C26 H26B 109.0 . . ?
N14 C26 H26A 109.0 . . ?
N14 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N10 C42 C41 103.1(3) . . ?
N10 C42 H42 111.8 . . ?
N7 C42 N10 114.1(3) . . ?
N7 C42 C41 103.5(3) . . ?
N7 C42 H42 111.8 . . ?
C41 C42 H42 111.8 . . ?
O9 C25 N14 125.3(4) . . ?
O9 C25 N8 126.1(4) . 3_655 ?
N8 C25 N14 108.6(3) 3_655 . ?
C23 C24 C24 111.3(4) . 3_455 ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C24 C24 H24A 109.4 3_455 . ?
C24 C24 H24B 109.4 3_455 . ?
H24A C24 H24B 108.0 . . ?
N3 C36 N4 113.5(3) . . ?
N3 C36 H36A 108.9 . . ?
N3 C36 H36B 108.9 . . ?
N4 C36 H36A 108.9 . . ?
N4 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
N10 C30 H30A 108.7 . . ?
N10 C30 H30B 108.7 . . ?
N9 C30 N10 114.1(3) . . ?
N9 C30 H30A 108.7 . . ?
N9 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N11 C29 N10 109.0(3) . . ?
O7 C29 N10 125.1(4) . . ?
O7 C29 N11 125.9(4) . . ?
O8 C27 N13 126.0(4) . . ?
O8 C27 N12 125.8(4) . . ?
N13 C27 N12 108.2(3) . . ?
N11 C28 N12 113.8(4) . . ?
N11 C28 H28A 108.8 . . ?
N11 C28 H28B 108.8 . . ?
N12 C28 H28A 108.8 . . ?
N12 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N5 C35 N4 108.6(3) . . ?
O11 C35 N5 126.1(3) . . ?
O11 C35 N4 125.3(4) . . ?
C15 O3 Co1 97.74(19) 2_455 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O6 C1 O5 -2.1(3) 1_655 . . . ?
Co1 O6 C1 C2 175.4(3) 1_655 . . . ?
Co1 O5 C1 O6 2.5(3) 1_655 . . . ?
Co1 O5 C1 C2 -175.1(2) 1_655 . . . ?
Co1 O2 C14 C12 -172.85(19) . . . . ?
Co1 O2 C14 O1 7.6(4) . . . . ?
Co1 N1 C21 C20 177.1(2) . . . . ?
Co1 N1 C17 C18 -177.6(3) . . . . ?
Co1 O4 C15 C10 170.5(2) 2_445 . . . ?
Co1 O4 C15 O3 -6.9(3) 2_445 . . 2_445 ?
O12 C33 N7 C32 10.8(5) . . . . ?
O12 C33 N7 C42 179.1(3) . . . . ?
N1 C21 C20 C22 179.9(3) . . . . ?
N1 C21 C20 C19 -0.2(5) . . . . ?
N1 C17 C18 C19 1.4(6) . . . . ?
N2 C23 C24 C24 -177.7(4) . . . 3_455 ?
N2 C22 C20 C21 65.4(4) . . . . ?
N2 C22 C20 C19 -114.4(4) . . . . ?
C15 C10 C11 C12 -179.0(3) . . . . ?
C15 C10 C9 C8 -179.3(3) . . . . ?
C6 C5 C8 C13 -27.7(4) . . . . ?
C6 C5 C8 C9 153.0(3) . . . . ?
C6 C5 C4 C3 1.8(4) . . . . ?
C5 C6 C7 C2 1.5(5) . . . . ?
C5 C8 C13 C12 -179.2(2) . . . . ?
C5 C8 C9 C10 178.0(3) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
C8 C5 C4 C3 -175.5(3) . . . . ?
C11 C12 C13 C8 1.5(4) . . . . ?
C11 C12 C14 O2 14.2(4) . . . . ?
C11 C12 C14 O1 -166.2(3) . . . . ?
C11 C10 C15 O4 122.0(3) . . . . ?
C11 C10 C15 O3 -60.5(4) . . . 2_445 ?
C11 C10 C9 C8 0.8(4) . . . . ?
C1 C2 C7 C6 -178.2(3) . . . . ?
C1 C2 C3 C4 177.1(3) . . . . ?
C13 C12 C11 C10 -2.1(4) . . . . ?
C13 C12 C14 O2 -164.7(3) . . . . ?
C13 C12 C14 O1 15.0(4) . . . . ?
C13 C8 C9 C10 -1.3(4) . . . . ?
C9 C10 C15 O4 -57.9(4) . . . . ?
C9 C10 C15 O3 119.5(3) . . . 2_445 ?
C9 C10 C11 C12 1.0(4) . . . . ?
C9 C8 C13 C12 0.2(4) . . . . ?
C7 C2 C1 O6 22.7(4) . . . . ?
C7 C2 C1 O5 -159.7(3) . . . . ?
C7 C2 C3 C4 -2.3(4) . . . . ?
C7 C6 C5 C8 174.3(3) . . . . ?
C7 C6 C5 C4 -3.0(4) . . . . ?
N6 C33 N7 C32 -167.7(3) . . . . ?
N6 C33 N7 C42 0.5(4) . . . . ?
N6 C41 C42 N10 -123.4(3) . . . . ?
N6 C41 C42 N7 -4.2(3) . . . . ?
C4 C5 C8 C13 149.5(3) . . . . ?
C4 C5 C8 C9 -29.8(4) . . . . ?
C21 N1 C17 C18 0.1(5) . . . . ?
C21 C20 C19 C18 1.7(5) . . . . ?
C33 N6 C34 N5 93.6(4) . . . . ?
C33 N6 C41 N11 -107.2(4) . . . . ?
C33 N6 C41 C42 4.9(4) . . . . ?
C33 N7 C32 N8 -107.1(4) . . . . ?
C33 N7 C42 N10 113.7(4) . . . . ?
C33 N7 C42 C41 2.4(4) . . . . ?
N13 C39 C40 N5 116.3(3) . . . . ?
N13 C39 C40 N12 -3.2(4) . . . . ?
C3 C2 C1 O6 -156.7(3) . . . . ?
C3 C2 C1 O5 20.9(4) . . . . ?
C3 C2 C7 C6 1.1(4) . . . . ?
N11 C41 C42 N10 -3.4(3) . . . . ?
N11 C41 C42 N7 115.8(3) . . . . ?
C14 C12 C11 C10 179.1(3) . . . . ?
C14 C12 C13 C8 -179.6(2) . . . . ?
N4 C39 C40 N5 -2.7(4) . . . . ?
N4 C39 C40 N12 -122.2(3) . . . . ?
C23 N2 C22 C20 -173.6(3) . . . . ?
C22 N2 C23 C24 176.8(3) . . . . ?
C22 C20 C19 C18 -178.5(3) . . . . ?
C20 C19 C18 C17 -2.3(6) . . . . ?
C34 N6 C33 O12 3.5(5) . . . . ?
C34 N6 C33 N7 -178.0(3) . . . . ?
C34 N6 C41 N11 67.0(5) . . . . ?
C34 N6 C41 C42 179.1(3) . . . . ?
C34 N5 C40 N12 -81.5(4) . . . . ?
C34 N5 C40 C39 166.7(3) . . . . ?
C34 N5 C35 N4 -166.7(3) . . . . ?
C34 N5 C35 O11 12.9(5) . . . . ?
C41 N6 C33 O12 177.9(3) . . . . ?
C41 N6 C33 N7 -3.6(4) . . . . ?
C41 N6 C34 N5 -80.1(4) . . . . ?
C41 N11 C29 N10 -8.3(4) . . . . ?
C41 N11 C29 O7 172.6(4) . . . . ?
C41 N11 C28 N12 95.8(4) . . . . ?
C17 N1 C21 C20 -0.7(5) . . . . ?
C38 N14 C26 N13 -91.5(4) . . . . ?
C38 N14 C25 O9 -177.9(3) . . . . ?
C38 N14 C25 N8 2.9(4) . . . 3_655 ?
C38 N3 C37 O10 179.0(3) . . . . ?
C38 N3 C37 N9 -1.4(4) . . . 3_655 ?
C38 N3 C36 N4 82.5(4) . . . . ?
C39 N13 C26 N14 82.6(5) . . . . ?
C39 N13 C27 O8 176.6(4) . . . . ?
C39 N13 C27 N12 -2.3(5) . . . . ?
C39 N4 C36 N3 -90.7(5) . . . . ?
C39 N4 C35 N5 1.6(4) . . . . ?
C39 N4 C35 O11 -178.0(3) . . . . ?
C37 N3 C38 N14 111.8(4) . . . . ?
C37 N3 C38 C43 0.3(4) . . . 3_655 ?
C37 N3 C36 N4 -105.8(4) . . . . ?
C37 N9 C43 N8 113.0(4) 3_655 . . . ?
C37 N9 C43 C38 1.7(4) 3_655 . . 3_655 ?
C37 N9 C30 N10 -106.9(4) 3_655 . . . ?
C32 N7 C42 N10 -78.2(4) . . . . ?
C32 N7 C42 C41 170.5(3) . . . . ?
C32 N8 C43 N9 80.0(4) . . . . ?
C32 N8 C43 C38 -168.2(3) . . . 3_655 ?
C40 N5 C34 N6 96.4(4) . . . . ?
C40 N5 C35 N4 -3.6(4) . . . . ?
C40 N5 C35 O11 176.0(3) . . . . ?
C40 N12 C27 O8 -179.0(4) . . . . ?
C40 N12 C27 N13 0.0(5) . . . . ?
C40 N12 C28 N11 -79.7(5) . . . . ?
C43 N9 C30 N10 85.1(5) . . . . ?
C43 N8 C32 N7 -87.6(4) . . . . ?
C26 N13 C39 N4 -74.8(5) . . . . ?
C26 N13 C39 C40 173.3(4) . . . . ?
C26 N13 C27 O8 6.7(7) . . . . ?
C26 N13 C27 N12 -172.2(4) . . . . ?
C26 N14 C38 N3 83.3(5) . . . . ?
C26 N14 C38 C43 -165.5(3) . . . 3_655 ?
C26 N14 C25 O9 -15.1(5) . . . . ?
C26 N14 C25 N8 165.8(3) . . . 3_655 ?
C42 N10 C30 N9 -86.8(4) . . . . ?
C42 N10 C29 N11 5.9(4) . . . . ?
C42 N10 C29 O7 -175.0(4) . . . . ?
C42 N7 C32 N8 86.1(4) . . . . ?
C25 N14 C38 N3 -114.0(4) . . . . ?
C25 N14 C38 C43 -2.9(4) . . . 3_655 ?
C25 N14 C26 N13 107.6(4) . . . . ?
C25 N8 C32 N7 105.1(4) 3_655 . . . ?
C25 N8 C43 N9 -111.7(4) 3_655 . . . ?
C25 N8 C43 C38 0.2(4) 3_655 . . 3_655 ?
C36 N3 C38 N14 -75.7(5) . . . . ?
C36 N3 C38 C43 172.7(3) . . . 3_655 ?
C36 N3 C37 O10 6.6(6) . . . . ?
C36 N3 C37 N9 -173.8(3) . . . 3_655 ?
C36 N4 C39 N13 82.4(4) . . . . ?
C36 N4 C39 C40 -166.2(3) . . . . ?
C36 N4 C35 N5 168.9(3) . . . . ?
C36 N4 C35 O11 -10.7(5) . . . . ?
C30 N10 C42 N7 78.9(4) . . . . ?
C30 N10 C42 C41 -169.5(3) . . . . ?
C30 N10 C29 N11 174.1(3) . . . . ?
C30 N10 C29 O7 -6.8(6) . . . . ?
C30 N9 C43 N8 -77.8(4) . . . . ?
C30 N9 C43 C38 170.9(3) . . . 3_655 ?
C29 N10 C42 N7 -112.8(4) . . . . ?
C29 N10 C42 C41 -1.3(4) . . . . ?
C29 N10 C30 N9 106.3(4) . . . . ?
C29 N11 C41 N6 118.8(4) . . . . ?
C29 N11 C41 C42 7.2(4) . . . . ?
C29 N11 C28 N12 -106.4(4) . . . . ?
C27 N13 C39 N4 115.4(4) . . . . ?
C27 N13 C39 C40 3.5(4) . . . . ?
C27 N13 C26 N14 -108.6(4) . . . . ?
C27 N12 C40 N5 -109.3(4) . . . . ?
C27 N12 C40 C39 2.1(5) . . . . ?
C27 N12 C28 N11 95.2(5) . . . . ?
C28 N11 C41 N6 -81.3(5) . . . . ?
C28 N11 C41 C42 167.1(3) . . . . ?
C28 N11 C29 N10 -168.5(3) . . . . ?
C28 N11 C29 O7 12.4(6) . . . . ?
C28 N12 C40 N5 66.1(5) . . . . ?
C28 N12 C40 C39 177.5(4) . . . . ?
C28 N12 C27 O8 5.5(7) . . . . ?
C28 N12 C27 N13 -175.5(4) . . . . ?
C35 N5 C34 N6 -102.5(4) . . . . ?
C35 N5 C40 N12 115.7(4) . . . . ?
C35 N5 C40 C39 4.0(4) . . . . ?
C35 N4 C39 N13 -110.7(4) . . . . ?
C35 N4 C39 C40 0.8(4) . . . . ?
C35 N4 C36 N3 103.6(4) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.184 0.017 0.184 1529 409 ' '

_olex2_submission_special_instructions 'No special instructions were received'
