# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CoNO3_THF
_database_code_depnum_ccdc_archive 'CCDC 2179327'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_vrf_PLAT260_CoNO3_THF           
; 
RESPONSE: caused by unfixed solvate molecules.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H61 Co N5 O17'
_chemical_formula_weight         1135.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3496 0.9547 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.773(4)
_cell_length_b                   12.132(2)
_cell_length_c                   22.870(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.95(3)
_cell_angle_gamma                90
_cell_volume                     5226(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    107239
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             2380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.390
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38337
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10726
_reflns_number_gt                7983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1730P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10726
_refine_ls_number_parameters     933
_refine_ls_number_restraints     1915
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2406
_refine_ls_wR_factor_gt          0.2278
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      24.039
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22092(2) 0.08127(3) 0.45913(2) 0.04747(18) Uani 1 1 d . . . . .
O1 O 0.31967(11) 0.64429(17) 0.53653(10) 0.0527(5) Uani 1 1 d . U . . .
O1B O 0.4237(4) 0.3185(7) 0.6643(3) 0.215(3) Uani 1 1 d D U . . .
N1 N 0.24056(13) 0.2532(2) 0.46188(12) 0.0494(5) Uani 1 1 d . U . . .
C1 C 0.37456(16) 0.6844(3) 0.64726(14) 0.0505(7) Uani 1 1 d . U . . .
C1B C 0.4927(5) 0.3286(12) 0.7135(5) 0.238(5) Uani 1 1 d D U . . .
H1B1 H 0.502096 0.404084 0.728808 0.285 Uiso 1 1 calc R U . . .
H1B2 H 0.527763 0.306651 0.698160 0.285 Uiso 1 1 calc R U . . .
O2 O 0.26571(16) 0.5864(3) 0.59862(13) 0.0847(9) Uani 1 1 d . U . . .
N2 N 0.69371(13) 0.9575(2) 0.56675(13) 0.0527(6) Uani 1 1 d . U . . .
C2 C 0.41146(14) 0.7711(2) 0.63655(13) 0.0460(6) Uani 1 1 d . U . . .
H2 H 0.401372 0.792633 0.594560 0.055 Uiso 1 1 calc R U . . .
C2B C 0.4947(5) 0.2523(10) 0.7669(5) 0.232(5) Uani 1 1 d D U . . .
H2B1 H 0.519955 0.184991 0.766936 0.279 Uiso 1 1 calc R U . . .
H2B2 H 0.518745 0.287797 0.808513 0.279 Uiso 1 1 calc R U . . .
O3 O 0.47709(10) 0.94450(18) 0.61416(9) 0.0475(5) Uani 1 1 d . U . . .
N3 N 0.35932(13) 0.6153(2) 1.00753(12) 0.0488(5) Uani 1 1 d . U . . .
C3 C 0.46365(14) 0.8263(2) 0.68823(13) 0.0434(6) Uani 1 1 d . U . . .
C3B C 0.4191(5) 0.2270(11) 0.7539(4) 0.246(5) Uani 1 1 d D U . . .
H3B1 H 0.408482 0.251095 0.789252 0.295 Uiso 1 1 calc R U . . .
H3B2 H 0.409437 0.148676 0.746931 0.295 Uiso 1 1 calc R U . . .
O4 O 0.54801(13) 0.9730(2) 0.71893(10) 0.0728(7) Uani 1 1 d . U . . .
N4 N 0.13720(15) -0.0208(2) 0.35484(15) 0.0616(7) Uani 1 1 d . U . . .
C4 C 0.48015(14) 0.7918(2) 0.75122(12) 0.0452(6) Uani 1 1 d . U . . .
H4 H 0.513741 0.829587 0.786162 0.054 Uiso 1 1 calc R U . . .
C4B C 0.3761(4) 0.2935(10) 0.6918(4) 0.226(4) Uani 1 1 d D U . . .
H4B1 H 0.336544 0.250190 0.662118 0.272 Uiso 1 1 calc R U . . .
H4B2 H 0.357654 0.360645 0.702055 0.272 Uiso 1 1 calc R U . . .
O5 O 0.49332(11) 0.72937(18) 0.87397(9) 0.0534(5) Uani 1 1 d . U . . .
N5 N 0.293(3) -0.011(3) 0.5765(16) 0.072(5) Uani 0.187(18) 1 d D U P A 7
O10 O 0.3401(15) 0.006(3) 0.6329(13) 0.097(5) Uani 0.187(18) 1 d D U P A 7
O11 O 0.302(2) 0.088(3) 0.5648(18) 0.074(4) Uani 0.187(18) 1 d D U P A 7
O12 O 0.2473(11) -0.062(2) 0.5287(12) 0.076(4) Uani 0.187(18) 1 d D U P A 7
N5' N 0.2949(6) -0.0263(7) 0.5816(3) 0.0676(16) Uani 0.813(18) 1 d . U P A 8
O10' O 0.3278(5) -0.0301(7) 0.6413(2) 0.109(2) Uani 0.813(18) 1 d . U P A 8
O11' O 0.2978(4) 0.0623(5) 0.5524(3) 0.0624(14) Uani 0.813(18) 1 d . U P A 8
O12' O 0.2641(3) -0.1054(6) 0.5509(3) 0.0805(16) Uani 0.813(18) 1 d . U P A 8
C5 C 0.44549(15) 0.6999(2) 0.76095(13) 0.0492(6) Uani 1 1 d . U . . .
O6 O 0.45465(16) 0.55974(19) 0.83670(12) 0.0702(7) Uani 1 1 d . U . . .
C6 C 0.39247(17) 0.6481(3) 0.70991(15) 0.0541(7) Uani 1 1 d . U . . .
H6 H 0.368542 0.588644 0.717230 0.065 Uiso 1 1 calc R U . . .
O7 O 0.09975(19) -0.0661(3) 0.30583(17) 0.1077(12) Uani 1 1 d . U . . .
C7 C 0.31401(18) 0.6331(3) 0.59399(15) 0.0584(8) Uani 1 1 d . U . . .
O8 O 0.14663(13) 0.08237(18) 0.35891(12) 0.0618(6) Uani 1 1 d . U . . .
C8 C 0.26560(15) 0.5977(2) 0.48265(14) 0.0493(7) Uani 1 1 d . U . . .
O9 O 0.17127(15) -0.0711(2) 0.40816(15) 0.0727(7) Uani 1 1 d . U . . .
C9 C 0.22142(18) 0.6639(3) 0.43500(17) 0.0602(8) Uani 1 1 d . U . . .
H9 H 0.226171 0.740066 0.439266 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1686(2) 0.6179(3) 0.37930(19) 0.0743(11) Uani 1 1 d . U . . .
H10 H 0.139016 0.663872 0.346383 0.089 Uiso 1 1 calc R U . . .
C11 C 0.15991(18) 0.5064(3) 0.37274(17) 0.0666(9) Uani 1 1 d . U . . .
H11 H 0.123884 0.476691 0.336022 0.080 Uiso 1 1 calc R U . . .
C12 C 0.20562(16) 0.4367(2) 0.42167(14) 0.0500(7) Uani 1 1 d . U . . .
C13 C 0.26055(14) 0.4816(2) 0.47690(13) 0.0470(6) Uani 1 1 d . U . . .
C14 C 0.30718(17) 0.4072(3) 0.52283(16) 0.0580(8) Uani 1 1 d D U . . .
H14 H 0.345645 0.433744 0.558839 0.070 Uiso 1 1 calc R U . . .
C15 C 0.29578(17) 0.2976(3) 0.51433(17) 0.0624(8) Uani 1 1 d . U . . .
H15 H 0.326718 0.250052 0.545396 0.075 Uiso 1 1 calc R U . . .
C16 C 0.19830(15) 0.3203(2) 0.41789(14) 0.0487(6) Uani 1 1 d . U . . .
H16 H 0.161289 0.290215 0.382036 0.058 Uiso 1 1 calc R U . . .
C17 C 0.50121(15) 0.9214(2) 0.67777(13) 0.0468(6) Uani 1 1 d . U . . .
C18 C 0.51005(14) 1.0273(2) 0.59434(12) 0.0434(6) Uani 1 1 d . U . . .
C19 C 0.47882(16) 1.1271(3) 0.57788(15) 0.0554(7) Uani 1 1 d D U . . .
H19 H 0.438242 1.142829 0.583952 0.066 Uiso 1 1 calc R U . . .
C20 C 0.50787(18) 1.2075(3) 0.55147(16) 0.0613(8) Uani 1 1 d . U . . .
H20 H 0.486213 1.276192 0.540258 0.074 Uiso 1 1 calc R U . . .
C21 C 0.56732(17) 1.1860(2) 0.54212(16) 0.0546(7) Uani 1 1 d . U . . .
H21 H 0.585753 1.239098 0.524111 0.066 Uiso 1 1 calc R U . . .
C22 C 0.60069(15) 1.0816(2) 0.56017(14) 0.0445(6) Uani 1 1 d . U . . .
C23 C 0.57218(14) 1.0012(2) 0.58703(12) 0.0420(6) Uani 1 1 d . U . . .
C24 C 0.60749(17) 0.8989(2) 0.60406(15) 0.0521(7) Uani 1 1 d . U . . .
H24 H 0.590466 0.843873 0.622137 0.063 Uiso 1 1 calc R U . . .
C25 C 0.66656(18) 0.8813(3) 0.59388(17) 0.0572(7) Uani 1 1 d . U . . .
H25 H 0.689600 0.813796 0.606066 0.069 Uiso 1 1 calc R U . . .
C26 C 0.66125(15) 1.0538(2) 0.55054(14) 0.0477(6) Uani 1 1 d . U . . .
H26 H 0.679422 1.105928 0.531750 0.057 Uiso 1 1 calc R U . . .
C27 C 0.46420(17) 0.6537(3) 0.82660(14) 0.0521(7) Uani 1 1 d . U . . .
C28 C 0.51210(16) 0.6945(2) 0.93759(13) 0.0475(6) Uani 1 1 d . U . . .
C29 C 0.58203(16) 0.6868(3) 0.97786(15) 0.0529(7) Uani 1 1 d . U . . .
H29 H 0.616117 0.703084 0.962793 0.063 Uiso 1 1 calc R U . . .
C30 C 0.60303(16) 0.6546(3) 1.04204(16) 0.0572(7) Uani 1 1 d . U . . .
H30 H 0.651082 0.650995 1.069607 0.069 Uiso 1 1 calc R U . . .
C31 C 0.55386(15) 0.6284(3) 1.06454(14) 0.0505(7) Uani 1 1 d . U . . .
H31 H 0.568344 0.605956 1.107098 0.061 Uiso 1 1 calc R U . . .
C32 C 0.48131(15) 0.6352(2) 1.02341(13) 0.0452(6) Uani 1 1 d . U . . .
C33 C 0.45901(15) 0.6697(2) 0.95856(13) 0.0458(6) Uani 1 1 d . U . . .
C34 C 0.38512(16) 0.6788(3) 0.92027(15) 0.0546(7) Uani 1 1 d D U . . .
H34 H 0.368200 0.703635 0.877937 0.066 Uiso 1 1 calc R U . . .
C35 C 0.33929(16) 0.6509(3) 0.94581(15) 0.0546(7) Uani 1 1 d . U . . .
H35 H 0.290954 0.656327 0.919507 0.066 Uiso 1 1 calc R U . . .
C36 C 0.42809(15) 0.6077(2) 1.04430(14) 0.0467(6) Uani 1 1 d . U . . .
H36 H 0.442452 0.582679 1.086379 0.056 Uiso 1 1 calc R U . . .
O1C O 0.5829(15) 0.528(3) 0.5573(14) 0.426(9) Uani 0.632(13) 1 d D U P B 3
C1C C 0.5120(15) 0.5740(9) 0.5339(6) 0.421(10) Uani 0.632(13) 1 d D U P B 3
H1C1 H 0.479316 0.540578 0.493802 0.505 Uiso 0.632(13) 1 calc R U P B 3
H1C2 H 0.511493 0.653509 0.529438 0.505 Uiso 0.632(13) 1 calc R U P B 3
C2C C 0.4983(14) 0.537(3) 0.5917(8) 0.417(9) Uani 0.632(13) 1 d D U P B 3
H2C1 H 0.496268 0.457456 0.594086 0.501 Uiso 0.632(13) 1 calc R U P B 3
H2C2 H 0.454623 0.568434 0.590237 0.501 Uiso 0.632(13) 1 calc R U P B 3
C3C C 0.5637(16) 0.584(3) 0.6482(6) 0.418(10) Uani 0.632(13) 1 d D U P B 3
H3C1 H 0.577860 0.538218 0.686312 0.502 Uiso 0.632(13) 1 calc R U P B 3
H3C2 H 0.555404 0.658737 0.658666 0.502 Uiso 0.632(13) 1 calc R U P B 3
C4C C 0.6190(13) 0.581(3) 0.6198(16) 0.415(10) Uani 0.632(13) 1 d D U P B 3
H4C1 H 0.633793 0.655118 0.614957 0.498 Uiso 0.632(13) 1 calc R U P B 3
H4C2 H 0.660459 0.539112 0.647323 0.498 Uiso 0.632(13) 1 calc R U P B 3
O2C O 0.511(2) 0.500(3) 0.635(2) 0.417(10) Uani 0.368(13) 1 d D U P B 4
C5C C 0.572(3) 0.562(5) 0.573(2) 0.418(9) Uani 0.368(13) 1 d D U P B 4
H5C1 H 0.543616 0.538396 0.529473 0.501 Uiso 0.368(13) 1 calc R U P B 4
H5C2 H 0.604029 0.620431 0.572952 0.501 Uiso 0.368(13) 1 calc R U P B 4
C7C C 0.526(3) 0.599(3) 0.607(3) 0.415(10) Uani 0.368(13) 1 d D U P B 4
H7C1 H 0.550980 0.652408 0.640529 0.498 Uiso 0.368(13) 1 calc R U P B 4
H7C2 H 0.482282 0.632167 0.576277 0.498 Uiso 0.368(13) 1 calc R U P B 4
C8C C 0.558(3) 0.411(3) 0.634(3) 0.420(11) Uani 0.368(13) 1 d D U P B 4
H8C1 H 0.531243 0.356177 0.601816 0.503 Uiso 0.368(13) 1 calc R U P B 4
H8C2 H 0.580013 0.376500 0.675475 0.503 Uiso 0.368(13) 1 calc R U P B 4
C6C C 0.614(2) 0.466(5) 0.616(3) 0.415(10) Uani 0.368(13) 1 d D U P B 4
H6C1 H 0.653877 0.491166 0.653714 0.497 Uiso 0.368(13) 1 calc R U P B 4
H6C2 H 0.629939 0.415156 0.591941 0.497 Uiso 0.368(13) 1 calc R U P B 4
O1D O 0.3137(5) 0.8086(10) 0.7808(6) 0.109(3) Uani 0.445(9) 1 d D U P C 5
C1D C 0.2384(6) 0.8140(13) 0.7606(7) 0.177(5) Uani 0.445(9) 1 d D U P C 5
H1D1 H 0.227084 0.807178 0.797486 0.213 Uiso 0.445(9) 1 calc R U P C 5
H1D2 H 0.214904 0.754969 0.730532 0.213 Uiso 0.445(9) 1 calc R U P C 5
C2D C 0.2145(6) 0.9263(14) 0.7281(11) 0.150(6) Uani 0.445(9) 1 d D U P C 5
H2D1 H 0.206622 0.923944 0.683218 0.180 Uiso 0.445(9) 1 calc R U P C 5
H2D2 H 0.171356 0.950876 0.730797 0.180 Uiso 0.445(9) 1 calc R U P C 5
C3D C 0.2771(9) 1.0002(11) 0.7675(14) 0.130(4) Uani 0.445(9) 1 d D U P C 5
H3D1 H 0.271525 1.032560 0.803854 0.157 Uiso 0.445(9) 1 calc R U P C 5
H3D2 H 0.283000 1.058618 0.741160 0.157 Uiso 0.445(9) 1 calc R U P C 5
C4D C 0.3396(6) 0.9192(10) 0.7898(8) 0.128(4) Uani 0.445(9) 1 d D U P C 5
H4D1 H 0.367421 0.931301 0.765335 0.154 Uiso 0.445(9) 1 calc R U P C 5
H4D2 H 0.370167 0.931600 0.835058 0.154 Uiso 0.445(9) 1 calc R U P C 5
O2D O 0.2537(5) 0.8271(7) 0.7210(4) 0.134(3) Uani 0.555(9) 1 d . U P C 6
C5D C 0.2891(9) 0.8017(15) 0.7854(8) 0.123(4) Uani 0.555(9) 1 d . U P C 6
H5D1 H 0.333161 0.763642 0.793696 0.148 Uiso 0.555(9) 1 calc R U P C 6
H5D2 H 0.260073 0.754746 0.798911 0.148 Uiso 0.555(9) 1 calc R U P C 6
C6D C 0.3028(11) 0.9024(14) 0.8187(8) 0.168(5) Uani 0.555(9) 1 d . U P C 6
H6D1 H 0.276618 0.906381 0.845118 0.201 Uiso 0.555(9) 1 calc R U P C 6
H6D2 H 0.353035 0.908800 0.846619 0.201 Uiso 0.555(9) 1 calc R U P C 6
C7D C 0.2830(11) 0.9822(16) 0.7762(13) 0.149(5) Uani 0.555(9) 1 d . U P C 6
H7D1 H 0.322833 1.006072 0.767681 0.179 Uiso 0.555(9) 1 calc R U P C 6
H7D2 H 0.266412 1.044615 0.792490 0.179 Uiso 0.555(9) 1 calc R U P C 6
C8D C 0.2259(8) 0.9411(13) 0.7168(8) 0.122(3) Uani 0.555(9) 1 d . U P C 6
H8D1 H 0.223445 0.979900 0.678830 0.146 Uiso 0.555(9) 1 calc R U P C 6
H8D2 H 0.180025 0.943010 0.718454 0.146 Uiso 0.555(9) 1 calc R U P C 6
O1A O 0.1837(7) 0.2132(12) 0.2384(7) 0.240(5) Uani 0.623(7) 1 d D U P D 1
C1A C 0.2111(11) 0.3051(15) 0.2816(9) 0.191(4) Uani 0.623(7) 1 d D U P D 1
H1A1 H 0.252322 0.283115 0.320024 0.229 Uiso 0.623(7) 1 calc R U P D 1
H1A2 H 0.175293 0.333435 0.294470 0.229 Uiso 0.623(7) 1 calc R U P D 1
C2A C 0.2314(12) 0.3928(12) 0.2439(11) 0.221(5) Uani 0.623(7) 1 d D U P D 1
H2A1 H 0.190425 0.428855 0.211061 0.265 Uiso 0.623(7) 1 calc R U P D 1
H2A2 H 0.264310 0.447243 0.271711 0.265 Uiso 0.623(7) 1 calc R U P D 1
C3A C 0.2663(11) 0.3120(17) 0.2162(11) 0.208(5) Uani 0.623(7) 1 d D U P D 1
H3A1 H 0.316899 0.308768 0.243155 0.249 Uiso 0.623(7) 1 calc R U P D 1
H3A2 H 0.259203 0.335056 0.173289 0.249 Uiso 0.623(7) 1 calc R U P D 1
C4A C 0.2322(12) 0.1966(17) 0.2132(10) 0.207(5) Uani 0.623(7) 1 d . U P D 1
H4AA H 0.209019 0.170554 0.169049 0.248 Uiso 0.623(7) 1 calc R U P D 1
H4AB H 0.267778 0.143283 0.238593 0.248 Uiso 0.623(7) 1 calc R U P D 1
O2A O 0.3023(10) 0.3116(18) 0.3022(8) 0.217(5) Uani 0.377(7) 1 d D U P D 2
C5A C 0.2949(14) 0.240(2) 0.2488(12) 0.213(6) Uani 0.377(7) 1 d D U P D 2
H5A1 H 0.290437 0.163607 0.259200 0.255 Uiso 0.377(7) 1 calc R U P D 2
H5A2 H 0.335796 0.246696 0.238924 0.255 Uiso 0.377(7) 1 calc R U P D 2
C6A C 0.2476(15) 0.394(2) 0.2822(14) 0.222(6) Uani 0.377(7) 1 d D U P D 2
H6A1 H 0.262564 0.460389 0.268167 0.266 Uiso 0.377(7) 1 calc R U P D 2
H6A2 H 0.233616 0.411384 0.316549 0.266 Uiso 0.377(7) 1 calc R U P D 2
C7A C 0.2274(15) 0.279(3) 0.1919(8) 0.222(6) Uani 0.377(7) 1 d D U P D 2
H7A1 H 0.238330 0.329295 0.164466 0.266 Uiso 0.377(7) 1 calc R U P D 2
H7A2 H 0.200597 0.216874 0.166172 0.266 Uiso 0.377(7) 1 calc R U P D 2
C8A C 0.1872(11) 0.336(3) 0.2259(13) 0.213(6) Uani 0.377(7) 1 d D U P D 2
H8A1 H 0.162611 0.283776 0.241115 0.255 Uiso 0.377(7) 1 calc R U P D 2
H8A2 H 0.153367 0.389407 0.197745 0.255 Uiso 0.377(7) 1 calc R U P D 2
O1E O 0.5489(15) 1.077(2) 0.9476(12) 0.366(9) Uani 0.667(9) 1 d D U P E -1
C1E C 0.5898(16) 1.009(3) 1.0026(15) 0.341(11) Uani 0.667(9) 1 d D U P E -1
H1E1 H 0.632526 1.046522 1.031568 0.409 Uiso 0.667(9) 1 calc R U P E -1
H1E2 H 0.603102 0.940177 0.988862 0.409 Uiso 0.667(9) 1 calc R U P E -1
C2E C 0.540(3) 0.987(4) 1.036(2) 0.307(10) Uani 0.667(9) 1 d D U P E -1
H2E1 H 0.549541 0.914965 1.056552 0.368 Uiso 0.667(9) 1 calc R U P E -1
H2E2 H 0.545937 1.042845 1.067986 0.368 Uiso 0.667(9) 1 calc R U P E -1
C3E C 0.466(2) 0.992(4) 0.980(3) 0.334(10) Uani 0.667(9) 1 d D U P E -1
H3E1 H 0.454966 0.925069 0.954007 0.401 Uiso 0.667(9) 1 calc R U P E -1
H3E2 H 0.429465 1.005465 0.994776 0.401 Uiso 0.667(9) 1 calc R U P E -1
C4E C 0.4780(16) 1.090(3) 0.9444(19) 0.370(10) Uani 0.667(9) 1 d D U P E -1
H4E1 H 0.442979 1.091288 0.899887 0.444 Uiso 0.667(9) 1 calc R U P E -1
H4E2 H 0.474482 1.158621 0.964886 0.444 Uiso 0.667(9) 1 calc R U P E -1
O1F O 0.485(3) 1.000(3) 0.930(2) 0.362(10) Uani 0.333(9) 1 d D U P E -2
C1F C 0.535(3) 0.993(2) 0.901(3) 0.379(12) Uani 0.333(9) 1 d D U P E -2
H1F1 H 0.515099 0.949579 0.861240 0.454 Uiso 0.333(9) 1 calc R U P E -2
H1F2 H 0.578837 0.958196 0.930148 0.454 Uiso 0.333(9) 1 calc R U P E -2
C2F C 0.548(2) 1.112(2) 0.886(3) 0.375(11) Uani 0.333(9) 1 d D U P E -2
H2F1 H 0.585502 1.146475 0.923535 0.450 Uiso 0.333(9) 1 calc R U P E -2
H2F2 H 0.561122 1.115764 0.850037 0.450 Uiso 0.333(9) 1 calc R U P E -2
C3F C 0.476(2) 1.166(3) 0.870(3) 0.380(12) Uani 0.333(9) 1 d D U P E -2
H3F1 H 0.454352 1.189268 0.825351 0.456 Uiso 0.333(9) 1 calc R U P E -2
H3F2 H 0.480839 1.228264 0.897743 0.456 Uiso 0.333(9) 1 calc R U P E -2
C4F C 0.4343(18) 1.072(4) 0.882(3) 0.378(12) Uani 0.333(9) 1 d D U P E -2
H4F1 H 0.401613 1.101521 0.898778 0.453 Uiso 0.333(9) 1 calc R U P E -2
H4F2 H 0.407290 1.032149 0.842919 0.453 Uiso 0.333(9) 1 calc R U P E -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 O11' 2.068(7) . ?
Co1 N1 2.121(2) . ?
Co1 N2 2.145(2) 3_666 ?
Co1 N3 2.145(2) 2_546 ?
Co1 O8 2.157(3) . ?
Co1 O9 2.197(3) . ?
Co1 O12 2.26(3) . ?
Co1 O11 2.29(4) . ?
O1 C7 1.374(4) . ?
O1 C8 1.390(3) . ?
O1B C1B 1.406(7) . ?
O1B C4B 1.410(7) . ?
N1 C16 1.304(4) . ?
N1 C15 1.373(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.392(4) . ?
C1 C7 1.470(4) . ?
C1B C2B 1.517(9) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
O2 C7 1.195(4) . ?
N2 C26 1.321(4) . ?
N2 C25 1.361(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9300 . ?
C2B C3B 1.502(8) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
O3 C17 1.353(3) . ?
O3 C18 1.395(3) . ?
N3 C36 1.320(4) . ?
N3 C35 1.362(4) . ?
C3 C4 1.397(4) . ?
C3 C17 1.468(4) . ?
C3B C4B 1.548(8) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
O4 C17 1.204(3) . ?
N4 O7 1.195(4) . ?
N4 O8 1.264(4) . ?
N4 O9 1.278(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
O5 C27 1.353(4) . ?
O5 C28 1.403(3) . ?
N5 O11 1.256(10) . ?
N5 O10 1.265(10) . ?
N5 O12 1.267(10) . ?
O10 O11 1.73(5) . ?
N5' O12' 1.201(7) . ?
N5' O10' 1.244(7) . ?
N5' O11' 1.281(7) . ?
C5 C6 1.374(4) . ?
C5 C27 1.493(4) . ?
O6 C27 1.196(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.353(4) . ?
C8 C13 1.415(4) . ?
C9 C10 1.400(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(4) . ?
C12 C16 1.419(4) . ?
C13 C14 1.413(4) . ?
C14 C15 1.351(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.351(4) . ?
C18 C23 1.406(4) . ?
C19 C20 1.410(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.418(4) . ?
C21 H21 0.9300 . ?
C22 C26 1.407(4) . ?
C22 C23 1.410(4) . ?
C23 C24 1.410(4) . ?
C24 C25 1.359(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.356(4) . ?
C28 C33 1.408(4) . ?
C29 C30 1.399(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(4) . ?
C31 H31 0.9300 . ?
C32 C36 1.417(4) . ?
C32 C33 1.418(4) . ?
C33 C34 1.415(4) . ?
C34 C35 1.353(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O1C C1C 1.449(10) . ?
O1C C4C 1.455(10) . ?
C1C C2C 1.532(5) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C C3C 1.536(5) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C3C C4C 1.540(5) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
O2C C8C 1.448(10) . ?
O2C C7C 1.454(9) . ?
C5C C6C 1.529(5) . ?
C5C C7C 1.531(5) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C C6C 1.531(5) . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
O1D C4D 1.428(9) . ?
O1D C1D 1.434(10) . ?
C1D C2D 1.531(7) . ?
C1D H1D1 0.9700 . ?
C1D H1D2 0.9700 . ?
C2D C3D 1.523(10) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C3D C4D 1.535(10) . ?
C3D H3D1 0.9700 . ?
C3D H3D2 0.9700 . ?
C4D H4D1 0.9700 . ?
C4D H4D2 0.9700 . ?
O2D C5D 1.375(18) . ?
O2D C8D 1.487(16) . ?
C5D C6D 1.40(2) . ?
C5D H5D1 0.9700 . ?
C5D H5D2 0.9700 . ?
C6D C7D 1.31(2) . ?
C6D H6D1 0.9700 . ?
C6D H6D2 0.9700 . ?
C7D C8D 1.46(2) . ?
C7D H7D1 0.9700 . ?
C7D H7D2 0.9700 . ?
C8D H8D1 0.9700 . ?
C8D H8D2 0.9700 . ?
O1A C4A 1.370(19) . ?
O1A C1A 1.44(2) . ?
C1A C2A 1.537(5) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.508(10) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.56(2) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
O2A C6A 1.433(10) . ?
O2A C5A 1.454(9) . ?
C5A C7A 1.531(5) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A C8A 1.532(5) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.530(5) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
O1E C1E 1.448(10) . ?
O1E C4E 1.452(10) . ?
C1E C2E 1.538(10) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E C3E 1.535(10) . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
C3E C4E 1.527(5) . ?
C3E H3E1 0.9700 . ?
C3E H3E2 0.9700 . ?
C4E H4E1 0.9700 . ?
C4E H4E2 0.9700 . ?
O1F C4F 1.441(10) . ?
O1F C1F 1.446(10) . ?
C1F C2F 1.539(10) . ?
C1F H1F1 0.9700 . ?
C1F H1F2 0.9700 . ?
C2F C3F 1.525(10) . ?
C2F H2F1 0.9700 . ?
C2F H2F2 0.9700 . ?
C3F C4F 1.531(5) . ?
C3F H3F1 0.9700 . ?
C3F H3F2 0.9700 . ?
C4F H4F1 0.9700 . ?
C4F H4F2 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11' Co1 N1 91.36(17) . . ?
N1 Co1 N2 93.01(10) . 3_666 ?
O11' Co1 N3 91.9(3) . 2_546 ?
N1 Co1 N3 88.21(9) . 2_546 ?
N2 Co1 N3 175.51(10) 3_666 2_546 ?
O11' Co1 O8 172.6(2) . . ?
N1 Co1 O8 93.89(9) . . ?
N2 Co1 O8 90.71(10) 3_666 . ?
N3 Co1 O8 93.53(10) 2_546 . ?
O11' Co1 O9 116.04(18) . . ?
N1 Co1 O9 152.20(10) . . ?
N2 Co1 O9 85.81(10) 3_666 . ?
N3 Co1 O9 95.13(10) 2_546 . ?
O8 Co1 O9 58.39(10) . . ?
N1 Co1 O12 138.4(5) . . ?
N2 Co1 O12 92.4(5) 3_666 . ?
N3 Co1 O12 83.8(5) 2_546 . ?
O8 Co1 O12 127.2(5) . . ?
O9 Co1 O12 69.3(5) . . ?
N1 Co1 O11 83.6(9) . . ?
N2 Co1 O11 88.5(10) 3_666 . ?
N3 Co1 O11 87.4(10) 2_546 . ?
O8 Co1 O11 177.3(10) . . ?
O9 Co1 O11 124.1(9) . . ?
O12 Co1 O11 55.4(9) . . ?
C7 O1 C8 116.4(2) . . ?
C1B O1B C4B 109.3(6) . . ?
C16 N1 C15 118.1(3) . . ?
C16 N1 Co1 122.2(2) . . ?
C15 N1 Co1 119.4(2) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 121.3(3) . . ?
C6 C1 C7 118.9(3) . . ?
O1B C1B C2B 105.3(7) . . ?
O1B C1B H1B1 110.7 . . ?
C2B C1B H1B1 110.7 . . ?
O1B C1B H1B2 110.7 . . ?
C2B C1B H1B2 110.7 . . ?
H1B1 C1B H1B2 108.8 . . ?
C26 N2 C25 117.9(2) . . ?
C26 N2 Co1 119.98(19) . 3_666 ?
C25 N2 Co1 121.8(2) . 3_666 ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C3B C2B C1B 107.1(6) . . ?
C3B C2B H2B1 110.3 . . ?
C1B C2B H2B1 110.3 . . ?
C3B C2B H2B2 110.3 . . ?
C1B C2B H2B2 110.3 . . ?
H2B1 C2B H2B2 108.6 . . ?
C17 O3 C18 119.2(2) . . ?
C36 N3 C35 117.2(2) . . ?
C36 N3 Co1 123.67(19) . 2_556 ?
C35 N3 Co1 119.05(19) . 2_556 ?
C2 C3 C4 119.7(2) . . ?
C2 C3 C17 121.1(2) . . ?
C4 C3 C17 119.2(2) . . ?
C2B C3B C4B 103.1(6) . . ?
C2B C3B H3B1 111.1 . . ?
C4B C3B H3B1 111.1 . . ?
C2B C3B H3B2 111.1 . . ?
C4B C3B H3B2 111.1 . . ?
H3B1 C3B H3B2 109.1 . . ?
O7 N4 O8 122.9(4) . . ?
O7 N4 O9 123.7(3) . . ?
O8 N4 O9 113.4(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
O1B C4B C3B 106.2(5) . . ?
O1B C4B H4B1 110.5 . . ?
C3B C4B H4B1 110.5 . . ?
O1B C4B H4B2 110.5 . . ?
C3B C4B H4B2 110.5 . . ?
H4B1 C4B H4B2 108.7 . . ?
C27 O5 C28 117.4(2) . . ?
O11 N5 O10 87(3) . . ?
O11 N5 O12 114(3) . . ?
O10 N5 O12 159(4) . . ?
N5 O10 O11 46.5(15) . . ?
N5 O11 O10 46.9(15) . . ?
N5 O11 Co1 95(3) . . ?
O10 O11 Co1 142(2) . . ?
N5 O12 Co1 95.8(19) . . ?
O12' N5' O10' 121.5(9) . . ?
O12' N5' O11' 119.7(6) . . ?
O10' N5' O11' 118.7(7) . . ?
N5' O11' Co1 116.5(5) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 C27 117.3(3) . . ?
C4 C5 C27 121.9(3) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C7 O1 123.0(3) . . ?
O2 C7 C1 125.7(3) . . ?
O1 C7 C1 111.2(2) . . ?
N4 O8 Co1 95.2(2) . . ?
C9 C8 O1 119.5(3) . . ?
C9 C8 C13 121.2(3) . . ?
O1 C8 C13 119.2(3) . . ?
N4 O9 Co1 92.94(18) . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 C16 122.1(3) . . ?
C13 C12 C16 117.7(3) . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C8 118.0(3) . . ?
C14 C13 C8 124.5(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 N1 122.9(3) . . ?
C14 C15 H15 118.5 . . ?
N1 C15 H15 118.5 . . ?
N1 C16 C12 123.7(3) . . ?
N1 C16 H16 118.2 . . ?
C12 C16 H16 118.2 . . ?
O4 C17 O3 122.9(2) . . ?
O4 C17 C3 126.2(2) . . ?
O3 C17 C3 110.9(2) . . ?
C19 C18 O3 119.5(2) . . ?
C19 C18 C23 121.7(3) . . ?
O3 C18 C23 118.5(3) . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C26 C22 C23 118.0(2) . . ?
C26 C22 C21 121.9(3) . . ?
C23 C22 C21 120.1(3) . . ?
C18 C23 C22 118.1(3) . . ?
C18 C23 C24 124.2(2) . . ?
C22 C23 C24 117.7(2) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 N2 123.3(3) . . ?
C24 C25 H25 118.3 . . ?
N2 C25 H25 118.3 . . ?
N2 C26 C22 123.6(3) . . ?
N2 C26 H26 118.2 . . ?
C22 C26 H26 118.2 . . ?
O6 C27 O5 123.2(3) . . ?
O6 C27 C5 123.9(3) . . ?
O5 C27 C5 112.9(3) . . ?
C29 C28 O5 118.3(2) . . ?
C29 C28 C33 121.5(3) . . ?
O5 C28 C33 120.2(3) . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C36 122.0(3) . . ?
C31 C32 C33 120.2(3) . . ?
C36 C32 C33 117.7(3) . . ?
C28 C33 C34 125.0(3) . . ?
C28 C33 C32 117.5(3) . . ?
C34 C33 C32 117.5(2) . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 N3 124.3(3) . . ?
C34 C35 H35 117.9 . . ?
N3 C35 H35 117.9 . . ?
N3 C36 C32 123.9(3) . . ?
N3 C36 H36 118.1 . . ?
C32 C36 H36 118.1 . . ?
C1C O1C C4C 102.4(18) . . ?
O1C C1C C2C 95.7(10) . . ?
O1C C1C H1C1 112.6 . . ?
C2C C1C H1C1 112.6 . . ?
O1C C1C H1C2 112.6 . . ?
C2C C1C H1C2 112.6 . . ?
H1C1 C1C H1C2 110.1 . . ?
C1C C2C C3C 101.3(4) . . ?
C1C C2C H2C1 111.5 . . ?
C3C C2C H2C1 111.5 . . ?
C1C C2C H2C2 111.5 . . ?
C3C C2C H2C2 111.5 . . ?
H2C1 C2C H2C2 109.3 . . ?
C2C C3C C4C 100.9(4) . . ?
C2C C3C H3C1 111.6 . . ?
C4C C3C H3C1 111.6 . . ?
C2C C3C H3C2 111.6 . . ?
C4C C3C H3C2 111.6 . . ?
H3C1 C3C H3C2 109.4 . . ?
O1C C4C C3C 104.9(6) . . ?
O1C C4C H4C1 110.8 . . ?
C3C C4C H4C1 110.8 . . ?
O1C C4C H4C2 110.8 . . ?
C3C C4C H4C2 110.8 . . ?
H4C1 C4C H4C2 108.8 . . ?
C8C O2C C7C 109.9(7) . . ?
C6C C5C C7C 102.1(5) . . ?
C6C C5C H5C1 111.4 . . ?
C7C C5C H5C1 111.4 . . ?
C6C C5C H5C2 111.4 . . ?
C7C C5C H5C2 111.4 . . ?
H5C1 C5C H5C2 109.2 . . ?
O2C C7C C5C 105.5(6) . . ?
O2C C7C H7C1 110.6 . . ?
C5C C7C H7C1 110.6 . . ?
O2C C7C H7C2 110.6 . . ?
C5C C7C H7C2 110.6 . . ?
H7C1 C7C H7C2 108.8 . . ?
O2C C8C C6C 105.9(10) . . ?
O2C C8C H8C1 110.5 . . ?
C6C C8C H8C1 110.5 . . ?
O2C C8C H8C2 110.5 . . ?
C6C C8C H8C2 110.5 . . ?
H8C1 C8C H8C2 108.7 . . ?
C5C C6C C8C 102.2(5) . . ?
C5C C6C H6C1 111.3 . . ?
C8C C6C H6C1 111.3 . . ?
C5C C6C H6C2 111.3 . . ?
C8C C6C H6C2 111.3 . . ?
H6C1 C6C H6C2 109.2 . . ?
C4D O1D C1D 107.3(6) . . ?
O1D C1D C2D 106.5(7) . . ?
O1D C1D H1D1 110.4 . . ?
C2D C1D H1D1 110.4 . . ?
O1D C1D H1D2 110.4 . . ?
C2D C1D H1D2 110.4 . . ?
H1D1 C1D H1D2 108.6 . . ?
C3D C2D C1D 102.5(6) . . ?
C3D C2D H2D1 111.3 . . ?
C1D C2D H2D1 111.3 . . ?
C3D C2D H2D2 111.3 . . ?
C1D C2D H2D2 111.3 . . ?
H2D1 C2D H2D2 109.2 . . ?
C2D C3D C4D 102.2(7) . . ?
C2D C3D H3D1 111.3 . . ?
C4D C3D H3D1 111.3 . . ?
C2D C3D H3D2 111.3 . . ?
C4D C3D H3D2 111.3 . . ?
H3D1 C3D H3D2 109.2 . . ?
O1D C4D C3D 109.8(6) . . ?
O1D C4D H4D1 109.7 . . ?
C3D C4D H4D1 109.7 . . ?
O1D C4D H4D2 109.7 . . ?
C3D C4D H4D2 109.7 . . ?
H4D1 C4D H4D2 108.2 . . ?
C5D O2D C8D 107.1(12) . . ?
O2D C5D C6D 106.3(13) . . ?
O2D C5D H5D1 110.5 . . ?
C6D C5D H5D1 110.5 . . ?
O2D C5D H5D2 110.5 . . ?
C6D C5D H5D2 110.5 . . ?
H5D1 C5D H5D2 108.7 . . ?
C7D C6D C5D 108.2(18) . . ?
C7D C6D H6D1 110.1 . . ?
C5D C6D H6D1 110.1 . . ?
C7D C6D H6D2 110.1 . . ?
C5D C6D H6D2 110.1 . . ?
H6D1 C6D H6D2 108.4 . . ?
C6D C7D C8D 108.3(17) . . ?
C6D C7D H7D1 110.0 . . ?
C8D C7D H7D1 110.0 . . ?
C6D C7D H7D2 110.0 . . ?
C8D C7D H7D2 110.0 . . ?
H7D1 C7D H7D2 108.4 . . ?
C7D C8D O2D 96.7(11) . . ?
C7D C8D H8D1 112.4 . . ?
O2D C8D H8D1 112.4 . . ?
C7D C8D H8D2 112.4 . . ?
O2D C8D H8D2 112.4 . . ?
H8D1 C8D H8D2 110.0 . . ?
C4A O1A C1A 104.8(14) . . ?
O1A C1A C2A 105.8(11) . . ?
O1A C1A H1A1 110.6 . . ?
C2A C1A H1A1 110.6 . . ?
O1A C1A H1A2 110.6 . . ?
C2A C1A H1A2 110.6 . . ?
H1A1 C1A H1A2 108.7 . . ?
C3A C2A C1A 94.6(13) . . ?
C3A C2A H2A1 112.8 . . ?
C1A C2A H2A1 112.8 . . ?
C3A C2A H2A2 112.8 . . ?
C1A C2A H2A2 112.8 . . ?
H2A1 C2A H2A2 110.3 . . ?
C2A C3A C4A 108.2(15) . . ?
C2A C3A H3A1 110.1 . . ?
C4A C3A H3A1 110.1 . . ?
C2A C3A H3A2 110.1 . . ?
C4A C3A H3A2 110.1 . . ?
H3A1 C3A H3A2 108.4 . . ?
O1A C4A C3A 104.5(17) . . ?
O1A C4A H4AA 110.8 . . ?
C3A C4A H4AA 110.8 . . ?
O1A C4A H4AB 110.8 . . ?
C3A C4A H4AB 110.8 . . ?
H4AA C4A H4AB 108.9 . . ?
C6A O2A C5A 111.0(8) . . ?
O2A C5A C7A 105.4(6) . . ?
O2A C5A H5A1 110.7 . . ?
C7A C5A H5A1 110.7 . . ?
O2A C5A H5A2 110.7 . . ?
C7A C5A H5A2 110.7 . . ?
H5A1 C5A H5A2 108.8 . . ?
O2A C6A C8A 102.3(11) . . ?
O2A C6A H6A1 111.3 . . ?
C8A C6A H6A1 111.3 . . ?
O2A C6A H6A2 111.3 . . ?
C8A C6A H6A2 111.3 . . ?
H6A1 C6A H6A2 109.2 . . ?
C8A C7A C5A 102.0(4) . . ?
C8A C7A H7A1 111.4 . . ?
C5A C7A H7A1 111.4 . . ?
C8A C7A H7A2 111.4 . . ?
C5A C7A H7A2 111.4 . . ?
H7A1 C7A H7A2 109.2 . . ?
C7A C8A C6A 101.9(12) . . ?
C7A C8A H8A1 111.4 . . ?
C6A C8A H8A1 111.4 . . ?
C7A C8A H8A2 111.4 . . ?
C6A C8A H8A2 111.4 . . ?
H8A1 C8A H8A2 109.3 . . ?
C1E O1E C4E 108.4(12) . . ?
O1E C1E C2E 105.2(10) . . ?
O1E C1E H1E1 110.7 . . ?
C2E C1E H1E1 110.7 . . ?
O1E C1E H1E2 110.7 . . ?
C2E C1E H1E2 110.7 . . ?
H1E1 C1E H1E2 108.8 . . ?
C3E C2E C1E 103.0(12) . . ?
C3E C2E H2E1 111.2 . . ?
C1E C2E H2E1 111.2 . . ?
C3E C2E H2E2 111.2 . . ?
C1E C2E H2E2 111.2 . . ?
H2E1 C2E H2E2 109.1 . . ?
C4E C3E C2E 98.2(16) . . ?
C4E C3E H3E1 112.1 . . ?
C2E C3E H3E1 112.1 . . ?
C4E C3E H3E2 112.1 . . ?
C2E C3E H3E2 112.1 . . ?
H3E1 C3E H3E2 109.8 . . ?
O1E C4E C3E 106.1(9) . . ?
O1E C4E H4E1 110.5 . . ?
C3E C4E H4E1 110.5 . . ?
O1E C4E H4E2 110.5 . . ?
C3E C4E H4E2 110.5 . . ?
H4E1 C4E H4E2 108.7 . . ?
C4F O1F C1F 98.0(17) . . ?
O1F C1F C2F 105.5(9) . . ?
O1F C1F H1F1 110.6 . . ?
C2F C1F H1F1 110.6 . . ?
O1F C1F H1F2 110.6 . . ?
C2F C1F H1F2 110.6 . . ?
H1F1 C1F H1F2 108.8 . . ?
C3F C2F C1F 101.8(9) . . ?
C3F C2F H2F1 111.4 . . ?
C1F C2F H2F1 111.4 . . ?
C3F C2F H2F2 111.4 . . ?
C1F C2F H2F2 111.4 . . ?
H2F1 C2F H2F2 109.3 . . ?
C2F C3F C4F 102.6(8) . . ?
C2F C3F H3F1 111.2 . . ?
C4F C3F H3F1 111.2 . . ?
C2F C3F H3F2 111.2 . . ?
C4F C3F H3F2 111.2 . . ?
H3F1 C3F H3F2 109.2 . . ?
O1F C4F C3F 106.9(9) . . ?
O1F C4F H4F1 110.3 . . ?
C3F C4F H4F1 110.3 . . ?
O1F C4F H4F2 110.3 . . ?
C3F C4F H4F2 110.3 . . ?
H4F1 C4F H4F2 108.6 . . ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_CuNO3_THF
_database_code_depnum_ccdc_archive 'CCDC 2179329'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_vrf_THETM01_CuNO3_THF           
; 
RESPONSE: Because of solvent evaporation, it shows low crystallinity.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H61 Cu N5 O17'
_chemical_formula_weight         1139.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.469(2)
_cell_length_b                   12.0889(13)
_cell_length_c                   22.945(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.4550(10)
_cell_angle_gamma                90
_cell_volume                     5168.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9666
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      22.61

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             2388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.504
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius Microfocus'
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58335
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.124
_diffrn_reflns_theta_max         23.483
_diffrn_reflns_theta_full        23.483
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7614
_reflns_number_gt                5828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+14.9558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7614
_refine_ls_number_parameters     888
_refine_ls_number_restraints     1077
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1834
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1C C 0.2480(5) 0.1847(7) 0.7209(4) 0.093(2) Uani 1 1 d . U . . .
H1CA H 0.269148 0.192936 0.689417 0.112 Uiso 1 1 calc R U . . .
H1CB H 0.208313 0.238593 0.710414 0.112 Uiso 1 1 calc R U . . .
C1E C 0.4868(9) 0.6733(17) 0.7148(9) 0.213(7) Uani 1 1 d . U . . .
H1EA H 0.523499 0.678895 0.697269 0.256 Uiso 1 1 calc R U . . .
H1EB H 0.489521 0.597680 0.732247 0.256 Uiso 1 1 calc R U . . .
C2 C 0.4817(3) 0.2126(4) 0.7519(2) 0.0332(11) Uani 1 1 d . U . . .
H2 H 0.516398 0.173942 0.787226 0.040 Uiso 1 1 calc R U . . .
C2C C 0.2211(5) 0.0711(7) 0.7193(5) 0.098(3) Uani 1 1 d . U . . .
H2CA H 0.177132 0.071072 0.727302 0.118 Uiso 1 1 calc R U . . .
H2CB H 0.209999 0.036231 0.677184 0.118 Uiso 1 1 calc R U . . .
C2E C 0.5044(9) 0.7547(16) 0.7682(9) 0.214(7) Uani 1 1 d . U . . .
H2EA H 0.533469 0.817122 0.763996 0.257 Uiso 1 1 calc R U . . .
H2EB H 0.529698 0.719322 0.810627 0.257 Uiso 1 1 calc R U . . .
O3 O 0.49148(19) 0.2718(3) 0.87387(15) 0.0420(9) Uani 1 1 d . U . . .
N2 N 0.3554(2) 0.3866(4) 1.0074(2) 0.0389(10) Uani 1 1 d . U . . .
C3 C 0.4458(3) 0.3037(4) 0.7619(2) 0.0352(11) Uani 1 1 d . U . . .
C3C C 0.2797(5) 0.0121(8) 0.7705(4) 0.099(3) Uani 1 1 d . U . . .
H3CA H 0.261835 -0.026255 0.799130 0.119 Uiso 1 1 calc R U . . .
H3CB H 0.301850 -0.042998 0.752326 0.119 Uiso 1 1 calc R U . . .
C3E C 0.4294(8) 0.7907(16) 0.7570(7) 0.195(6) Uani 1 1 d . U . . .
H3EA H 0.416362 0.760827 0.790908 0.234 Uiso 1 1 calc R U . . .
H3EB H 0.426499 0.872372 0.757425 0.234 Uiso 1 1 calc R U . . .
O4 O 0.4550(2) 0.4445(3) 0.83671(18) 0.0555(11) Uani 1 1 d . U . . .
N3 N 0.2396(2) 0.7495(3) 0.46541(19) 0.0342(9) Uani 1 1 d . U . . .
C4 C 0.3918(3) 0.3544(4) 0.7111(2) 0.0396(12) Uani 1 1 d . U . . .
H4 H 0.366160 0.414311 0.718385 0.048 Uiso 1 1 calc R U . . .
C4C C 0.3297(8) 0.0957(11) 0.8041(7) 0.158(4) Uani 1 1 d . U . . .
H4CA H 0.374048 0.086524 0.797159 0.190 Uiso 1 1 calc R U . . .
H4CB H 0.342552 0.088888 0.850557 0.190 Uiso 1 1 calc R U . . .
C4E C 0.3808(7) 0.7474(16) 0.6943(7) 0.176(5) Uani 1 1 d . U . . .
H4EA H 0.344835 0.697838 0.699112 0.211 Uiso 1 1 calc R U . . .
H4EB H 0.355089 0.809156 0.665649 0.211 Uiso 1 1 calc R U . . .
O5 O 0.31976(18) 0.3573(3) 0.53931(16) 0.0391(8) Uani 1 1 d . U . . .
N4 N 0.8606(5) -0.0357(6) 0.6418(4) 0.042(2) Uani 0.869(9) 1 d . U P A 5
O7 O 0.8263(2) -0.0568(4) 0.5829(2) 0.0430(13) Uani 0.869(9) 1 d . U P A 5
O8 O 0.8912(3) -0.1095(6) 0.6790(3) 0.076(2) Uani 0.869(9) 1 d . U P A 5
O9 O 0.8623(3) 0.0645(5) 0.6581(3) 0.0591(15) Uani 0.869(9) 1 d . U P A 5
N4' N 0.871(4) -0.004(5) 0.652(4) 0.044(7) Uani 0.131(9) 1 d D U P A 6
O7' O 0.8433(18) 0.074(2) 0.619(2) 0.044(5) Uani 0.131(9) 1 d D U P A 6
O8' O 0.842(2) -0.109(4) 0.619(2) 0.068(9) Uani 0.131(9) 1 d . U P A 6
O9' O 0.9040(17) -0.034(3) 0.7045(14) 0.054(8) Uani 0.131(9) 1 d . U P A 6
N5 N 0.6991(3) -0.0283(5) 0.4113(3) 0.0547(13) Uani 1 1 d . U . B 7
O10 O 0.7314(3) -0.1100(4) 0.4414(3) 0.0734(13) Uani 1 1 d . U . B 7
O11 O 0.6945(2) 0.0568(3) 0.44021(19) 0.0533(10) Uani 1 1 d . U . B 7
O12 O 0.6670(4) -0.0268(5) 0.3518(2) 0.105(2) Uani 1 1 d . U . B 7
C5 C 0.3748(3) 0.3182(4) 0.6493(2) 0.0365(12) Uani 1 1 d . U . . .
O6 O 0.2639(2) 0.4146(4) 0.6007(2) 0.0651(13) Uani 1 1 d . U . . .
C6 C 0.4132(3) 0.2323(4) 0.6388(2) 0.0328(11) Uani 1 1 d . U . . .
H6 H 0.403127 0.209727 0.596261 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5046(3) 0.0833(4) 0.6788(2) 0.0332(11) Uani 1 1 d . U . . .
C8 C 0.5137(2) -0.0230(4) 0.5955(2) 0.0311(11) Uani 1 1 d . U . . .
C9 C 0.4819(3) -0.1227(5) 0.5793(3) 0.0423(13) Uani 1 1 d . U . . .
H9 H 0.440435 -0.139237 0.586418 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5107(3) -0.2021(5) 0.5519(3) 0.0497(14) Uani 1 1 d . U . . .
H10 H 0.488546 -0.272634 0.540666 0.060 Uiso 1 1 calc R U . . .
Cu1 Cu 0.77831(3) 0.08314(5) 0.53848(3) 0.0376(2) Uani 1 1 d . U . . .
O1 O 0.48046(17) 0.0610(3) 0.61601(14) 0.0334(8) Uani 1 1 d . U . . .
O1A O 0.7943(15) -0.0763(18) 0.7921(10) 0.221(7) Uani 0.427(9) 1 d D U P C 1
C1A C 0.741(2) -0.075(2) 0.7259(12) 0.199(8) Uani 0.427(9) 1 d D U P C 1
H1AA H 0.762686 -0.040397 0.698611 0.239 Uiso 0.427(9) 1 calc R U P C 1
H1AB H 0.699602 -0.030141 0.722463 0.239 Uiso 0.427(9) 1 calc R U P C 1
C2A C 0.7166(17) -0.193(3) 0.7018(11) 0.199(7) Uani 0.427(9) 1 d D U P C 1
H2AA H 0.669188 -0.210215 0.701738 0.239 Uiso 0.427(9) 1 calc R U P C 1
H2AB H 0.714561 -0.205806 0.658483 0.239 Uiso 0.427(9) 1 calc R U P C 1
C3A C 0.7769(17) -0.2610(18) 0.7529(12) 0.189(7) Uani 0.427(9) 1 d D U P C 1
H3AA H 0.760047 -0.335175 0.758751 0.227 Uiso 0.427(9) 1 calc R U P C 1
H3AB H 0.818865 -0.269036 0.742178 0.227 Uiso 0.427(9) 1 calc R U P C 1
C4A C 0.7941(15) -0.188(2) 0.8117(8) 0.157(6) Uani 0.427(9) 1 d D U P C 1
H4AA H 0.757449 -0.198015 0.828893 0.189 Uiso 0.427(9) 1 calc R U P C 1
H4AB H 0.841604 -0.207571 0.845510 0.189 Uiso 0.427(9) 1 calc R U P C 1
O2A O 0.7175(11) -0.1131(13) 0.7549(9) 0.204(6) Uani 0.573(9) 1 d D U P C 2
C5A C 0.7677(13) -0.166(2) 0.7206(12) 0.187(6) Uani 0.573(9) 1 d D U P C 2
H5AA H 0.762502 -0.124874 0.681546 0.225 Uiso 0.573(9) 1 calc R U P C 2
H5AB H 0.818958 -0.170745 0.750456 0.225 Uiso 0.573(9) 1 calc R U P C 2
C6A C 0.7312(14) -0.2794(17) 0.7053(10) 0.192(7) Uani 0.573(9) 1 d D U P C 2
H6AA H 0.700433 -0.287502 0.659008 0.230 Uiso 0.573(9) 1 calc R U P C 2
H6AB H 0.766726 -0.340188 0.719408 0.230 Uiso 0.573(9) 1 calc R U P C 2
C7A C 0.6867(12) -0.275(2) 0.7446(11) 0.166(6) Uani 0.573(9) 1 d D U P C 2
H7AA H 0.635922 -0.262052 0.715237 0.199 Uiso 0.573(9) 1 calc R U P C 2
H7AB H 0.689222 -0.348696 0.764678 0.199 Uiso 0.573(9) 1 calc R U P C 2
C8A C 0.7057(11) -0.2023(16) 0.7883(8) 0.120(5) Uani 0.573(9) 1 d D U P C 2
H8AA H 0.749995 -0.223749 0.825608 0.144 Uiso 0.573(9) 1 calc R U P C 2
H8AB H 0.667209 -0.186165 0.802572 0.144 Uiso 0.573(9) 1 calc R U P C 2
O1B O 0.5679(19) 0.362(2) 0.6206(16) 0.260(8) Uani 0.451(12) 1 d D U P D 3
C1B C 0.6061(17) 0.413(3) 0.5872(19) 0.225(8) Uani 0.451(12) 1 d D U P D 3
H1BA H 0.602937 0.366568 0.550636 0.270 Uiso 0.451(12) 1 calc R U P D 3
H1BB H 0.657323 0.423030 0.616295 0.270 Uiso 0.451(12) 1 calc R U P D 3
C2B C 0.571(2) 0.525(3) 0.5635(14) 0.253(9) Uani 0.451(12) 1 d D U P D 3
H2B1 H 0.572659 0.546119 0.522591 0.303 Uiso 0.451(12) 1 calc R U P D 3
H2B2 H 0.593342 0.583929 0.595582 0.303 Uiso 0.451(12) 1 calc R U P D 3
C3B C 0.4930(16) 0.503(3) 0.5546(15) 0.268(9) Uani 0.451(12) 1 d D U P D 3
H3B1 H 0.465604 0.571991 0.551793 0.321 Uiso 0.451(12) 1 calc R U P D 3
H3B2 H 0.466303 0.454483 0.517623 0.321 Uiso 0.451(12) 1 calc R U P D 3
C4B C 0.516(3) 0.444(4) 0.6192(18) 0.275(9) Uani 0.451(12) 1 d D U P D 3
H4BA H 0.537320 0.497167 0.655024 0.330 Uiso 0.451(12) 1 calc R U P D 3
H4BB H 0.473955 0.408281 0.622620 0.330 Uiso 0.451(12) 1 calc R U P D 3
O2B O 0.5987(18) 0.545(3) 0.6568(14) 0.278(8) Uani 0.549(12) 1 d D U P D 4
C5B C 0.545(2) 0.459(4) 0.6364(18) 0.276(9) Uani 0.549(12) 1 d D U P D 4
H5B1 H 0.502942 0.484926 0.643589 0.331 Uiso 0.549(12) 1 calc R U P D 4
H5B2 H 0.564693 0.393507 0.663833 0.331 Uiso 0.549(12) 1 calc R U P D 4
C6B C 0.519(3) 0.423(4) 0.5657(17) 0.259(8) Uani 0.549(12) 1 d D U P D 4
H6B1 H 0.527512 0.343182 0.563903 0.310 Uiso 0.549(12) 1 calc R U P D 4
H6B2 H 0.466408 0.436137 0.543465 0.310 Uiso 0.549(12) 1 calc R U P D 4
C7B C 0.557(2) 0.487(3) 0.5306(19) 0.242(8) Uani 0.549(12) 1 d D U P D 4
H7B1 H 0.530876 0.553374 0.507331 0.290 Uiso 0.549(12) 1 calc R U P D 4
H7B2 H 0.572830 0.440046 0.503619 0.290 Uiso 0.549(12) 1 calc R U P D 4
C8B C 0.625(2) 0.514(4) 0.6098(18) 0.234(8) Uani 0.549(12) 1 d D U P D 4
H8B1 H 0.654679 0.446444 0.625176 0.280 Uiso 0.549(12) 1 calc R U P D 4
H8B2 H 0.656513 0.573375 0.606716 0.280 Uiso 0.549(12) 1 calc R U P D 4
O1C O 0.2994(4) 0.2026(5) 0.7821(3) 0.122(2) Uani 1 1 d . U . . .
O1D O 0.513(2) -0.024(4) 0.9392(18) 0.294(13) Uani 0.315(13) 1 d D U P E -1
C1D C 0.4439(18) -0.057(3) 0.9360(17) 0.291(13) Uani 0.315(13) 1 d D U P E -1
H1D1 H 0.410862 -0.075869 0.891485 0.349 Uiso 0.315(13) 1 calc R U P E -1
H1D2 H 0.422327 0.003452 0.951283 0.349 Uiso 0.315(13) 1 calc R U P E -1
C2D C 0.4582(14) -0.1586(16) 0.9796(9) 0.306(13) Uani 0.315(13) 1 d D U P E -1
H2D1 H 0.423049 -0.163751 0.998832 0.368 Uiso 0.315(13) 1 calc R U P E -1
H2D2 H 0.456765 -0.227677 0.955923 0.368 Uiso 0.315(13) 1 calc R U P E -1
C3D C 0.5339(11) -0.1354(10) 1.0305(12) 0.307(13) Uani 0.315(13) 1 d D U P E -1
H3D1 H 0.558379 -0.204347 1.051546 0.368 Uiso 0.315(13) 1 calc R U P E -1
H3D2 H 0.532979 -0.083109 1.063358 0.368 Uiso 0.315(13) 1 calc R U P E -1
C4D C 0.5697(19) -0.084(4) 0.990(3) 0.293(14) Uani 0.315(13) 1 d D U P E -1
H4D1 H 0.608690 -0.032602 1.016056 0.352 Uiso 0.315(13) 1 calc R U P E -1
H4D2 H 0.590169 -0.141739 0.971961 0.352 Uiso 0.315(13) 1 calc R U P E -1
O2D O 0.459(2) -0.008(4) 0.9768(19) 0.286(10) Uani 0.685(13) 1 d D U P E -2
C5D C 0.525(2) 0.003(6) 1.035(2) 0.296(12) Uani 0.685(13) 1 d D U P E -2
H5D1 H 0.561212 0.044932 1.025492 0.355 Uiso 0.685(13) 1 calc R U P E -2
H5D2 H 0.545246 -0.071186 1.050604 0.355 Uiso 0.685(13) 1 calc R U P E -2
C6D C 0.5115(16) 0.063(3) 1.0879(14) 0.309(13) Uani 0.685(13) 1 d D U P E -2
H6D1 H 0.512973 0.011592 1.121905 0.371 Uiso 0.685(13) 1 calc R U P E -2
H6D2 H 0.546678 0.123499 1.107343 0.371 Uiso 0.685(13) 1 calc R U P E -2
C7D C 0.4358(17) 0.109(2) 1.0502(17) 0.275(12) Uani 0.685(13) 1 d D U P E -2
H7D1 H 0.437135 0.183056 1.032319 0.331 Uiso 0.685(13) 1 calc R U P E -2
H7D2 H 0.408561 0.113225 1.077093 0.331 Uiso 0.685(13) 1 calc R U P E -2
C8D C 0.4038(15) 0.022(3) 0.9970(14) 0.279(12) Uani 0.685(13) 1 d D U P E -2
H8D1 H 0.387927 -0.043719 1.013398 0.335 Uiso 0.685(13) 1 calc R U P E -2
H8D2 H 0.361923 0.053009 0.960619 0.335 Uiso 0.685(13) 1 calc R U P E -2
O1E O 0.4227(5) 0.6873(10) 0.6675(4) 0.183(4) Uani 1 1 d . U . . .
N1 N 0.6975(2) 0.0498(3) 0.5647(2) 0.0372(10) Uani 1 1 d . U . . .
C11 C 0.5698(3) -0.1793(4) 0.5412(3) 0.0422(13) Uani 1 1 d . U . . .
H11 H 0.588171 -0.233284 0.521893 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6038(3) -0.0754(4) 0.5587(2) 0.0318(11) Uani 1 1 d . U . . .
C13 C 0.5763(2) 0.0050(4) 0.5873(2) 0.0297(10) Uani 1 1 d . U . . .
C14 C 0.6122(3) 0.1066(4) 0.6044(2) 0.0360(12) Uani 1 1 d . U . . .
H14 H 0.594936 0.162381 0.623585 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6710(3) 0.1254(4) 0.5936(3) 0.0422(13) Uani 1 1 d . U . . .
H15 H 0.695151 0.194107 0.606684 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6645(3) -0.0459(4) 0.5482(2) 0.0360(12) Uani 1 1 d . U . . .
H16 H 0.682839 -0.098392 0.528007 0.043 Uiso 1 1 calc R U . . .
C17 C 0.4647(3) 0.3491(4) 0.8271(2) 0.0389(12) Uani 1 1 d . U . . .
C18 C 0.5105(3) 0.3076(4) 0.9375(2) 0.0385(12) Uani 1 1 d . U . . .
C19 C 0.5805(3) 0.3127(4) 0.9775(2) 0.0422(13) Uani 1 1 d . U . . .
H19 H 0.615822 0.295129 0.962170 0.051 Uiso 1 1 calc R U . . .
C20 C 0.6016(3) 0.3438(5) 1.0415(3) 0.0436(13) Uani 1 1 d . U . . .
H20 H 0.651025 0.346521 1.069774 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5510(3) 0.3700(4) 1.0629(3) 0.0405(12) Uani 1 1 d . U . . .
H21 H 0.565559 0.392100 1.106178 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4785(3) 0.3652(4) 1.0229(2) 0.0346(11) Uani 1 1 d . U . . .
C23 C 0.4564(3) 0.3326(4) 0.9582(2) 0.0347(11) Uani 1 1 d . U . . .
C24 C 0.3813(3) 0.3265(5) 0.9195(2) 0.0433(13) Uani 1 1 d . U . . .
H24 H 0.364140 0.303915 0.876029 0.052 Uiso 1 1 calc R U . . .
C25 C 0.3347(3) 0.3530(4) 0.9449(2) 0.0398(12) Uani 1 1 d . U . . .
H25 H 0.284840 0.348162 0.918327 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4245(3) 0.3929(4) 1.0435(2) 0.0362(12) Uani 1 1 d . U . . .
H26 H 0.439077 0.417785 1.086353 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3134(3) 0.3688(5) 0.5963(3) 0.0436(13) Uani 1 1 d . U . . .
C28 C 0.2651(3) 0.4052(4) 0.4857(2) 0.0376(12) Uani 1 1 d . U . . .
C29 C 0.2215(3) 0.3384(5) 0.4377(3) 0.0455(13) Uani 1 1 d . U . . .
H29 H 0.226914 0.260341 0.441744 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1692(3) 0.3841(5) 0.3829(3) 0.0564(16) Uani 1 1 d . U . . .
H30 H 0.139121 0.336816 0.349442 0.068 Uiso 1 1 calc R U . . .
C31 C 0.1602(3) 0.4954(5) 0.3761(3) 0.0523(15) Uani 1 1 d . U . . .
H31 H 0.123697 0.525357 0.338428 0.063 Uiso 1 1 calc R U . . .
C32 C 0.2047(3) 0.5661(4) 0.4248(2) 0.0367(12) Uani 1 1 d . U . . .
C33 C 0.2602(3) 0.5210(4) 0.4808(2) 0.0319(11) Uani 1 1 d . U . . .
C34 C 0.3059(3) 0.5958(4) 0.5265(2) 0.0383(12) Uani 1 1 d . U . . .
H34 H 0.344671 0.568903 0.563682 0.046 Uiso 1 1 calc R U . . .
C35 C 0.2947(3) 0.7048(4) 0.5176(3) 0.0413(12) Uani 1 1 d . U . . .
H35 H 0.326424 0.753623 0.549075 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1978(3) 0.6818(4) 0.4216(2) 0.0367(11) Uani 1 1 d . U . . .
H36 H 0.160046 0.712799 0.385129 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4660(2) 0.1793(4) 0.6897(2) 0.0314(11) Uani 1 1 d . U . . .
O2 O 0.5521(2) 0.0330(3) 0.71928(17) 0.0563(11) 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
C1C O1C 1.379(10) . ?
C1C C2C 1.473(11) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1E O1E 1.322(15) . ?
C1E C2E 1.50(2) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2 C1 1.387(6) . ?
C2 C3 1.394(7) . ?
C2 H2 0.9500 . ?
C2C C3C 1.470(12) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2E C3E 1.51(2) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
O3 C17 1.356(6) . ?
O3 C18 1.414(6) . ?
N2 C26 1.311(6) . ?
N2 C25 1.378(6) . ?
N2 Cu1 2.016(4) 4_566 ?
C3 C4 1.375(7) . ?
C3 C17 1.486(7) . ?
C3C C4C 1.418(14) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3E C4E 1.464(19) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
O4 C17 1.206(6) . ?
N3 C36 1.304(6) . ?
N3 C35 1.371(6) . ?
N3 Cu1 2.051(4) 3_666 ?
C4 C5 1.383(7) . ?
C4 H4 0.9500 . ?
C4C O1C 1.433(13) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4E O1E 1.442(16) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
O5 C27 1.373(6) . ?
O5 C28 1.401(6) . ?
N4 O8 1.215(8) . ?
N4 O9 1.263(9) . ?
N4 O7 1.264(9) . ?
O7 Cu1 2.009(5) . ?
N4' O9' 1.17(6) . ?
N4' O7' 1.200(11) . ?
N4' O8' 1.47(8) . ?
O7' Cu1 1.78(4) . ?
N5 O10 1.231(7) . ?
N5 O12 1.246(7) . ?
N5 O11 1.249(6) . ?
O11 Cu1 2.219(4) . ?
C5 C6 1.382(7) . ?
C5 C27 1.473(7) . ?
O6 C27 1.196(6) . ?
C6 C1 1.378(7) . ?
C6 H6 0.9500 . ?
C7 O2 1.197(6) . ?
C7 O1 1.343(6) . ?
C7 C1 1.481(7) . ?
C8 C9 1.347(7) . ?
C8 O1 1.407(5) . ?
C8 C13 1.411(7) . ?
C9 C10 1.403(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(7) . ?
C10 H10 0.9500 . ?
Cu1 N1 2.020(4) . ?
O1A C4A 1.422(10) . ?
O1A C1A 1.455(10) . ?
C1A C2A 1.542(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.539(10) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.528(10) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
O2A C8A 1.401(10) . ?
O2A C5A 1.66(3) . ?
C5A C6A 1.532(10) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.526(10) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.27(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
O1B C1B 1.441(10) . ?
O1B C4B 1.445(11) . ?
C1B C2B 1.525(10) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.539(10) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.536(11) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
O2B C8B 1.442(10) . ?
O2B C5B 1.447(11) . ?
C5B C6B 1.545(10) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.535(10) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.80(5) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
O1D C4D 1.445(10) . ?
O1D C1D 1.450(10) . ?
C1D C2D 1.534(10) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D C3D 1.531(10) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
C3D C4D 1.538(10) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
O2D C8D 1.441(10) . ?
O2D C5D 1.463(10) . ?
C5D C6D 1.535(10) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D C7D 1.531(10) . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
C7D C8D 1.537(10) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C8D H8D1 0.9900 . ?
C8D H8D2 0.9900 . ?
N1 C16 1.314(6) . ?
N1 C15 1.367(6) . ?
C11 C12 1.411(7) . ?
C11 H11 0.9500 . ?
C12 C16 1.407(7) . ?
C12 C13 1.414(6) . ?
C13 C14 1.401(7) . ?
C14 C15 1.344(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.346(7) . ?
C18 C23 1.408(7) . ?
C19 C20 1.401(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.353(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(7) . ?
C21 H21 0.9500 . ?
C22 C26 1.412(7) . ?
C22 C23 1.415(7) . ?
C23 C24 1.424(7) . ?
C24 C25 1.346(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.359(7) . ?
C28 C33 1.405(7) . ?
C29 C30 1.385(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.358(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(7) . ?
C31 H31 0.9500 . ?
C32 C36 1.405(7) . ?
C32 C33 1.424(7) . ?
C33 C34 1.408(7) . ?
C34 C35 1.339(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1C C1C C2C 107.0(7) . . ?
O1C C1C H1CA 110.3 . . ?
C2C C1C H1CA 110.3 . . ?
O1C C1C H1CB 110.3 . . ?
C2C C1C H1CB 110.3 . . ?
H1CA C1C H1CB 108.6 . . ?
O1E C1E C2E 114.1(17) . . ?
O1E C1E H1EA 108.7 . . ?
C2E C1E H1EA 108.7 . . ?
O1E C1E H1EB 108.7 . . ?
C2E C1E H1EB 108.7 . . ?
H1EA C1E H1EB 107.6 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C3C C2C C1C 105.0(7) . . ?
C3C C2C H2CA 110.8 . . ?
C1C C2C H2CA 110.8 . . ?
C3C C2C H2CB 110.8 . . ?
C1C C2C H2CB 110.8 . . ?
H2CA C2C H2CB 108.8 . . ?
C1E C2E C3E 99.5(14) . . ?
C1E C2E H2EA 111.9 . . ?
C3E C2E H2EA 111.9 . . ?
C1E C2E H2EB 111.9 . . ?
C3E C2E H2EB 111.9 . . ?
H2EA C2E H2EB 109.6 . . ?
C17 O3 C18 117.0(4) . . ?
C26 N2 C25 117.4(4) . . ?
C26 N2 Cu1 124.3(3) . 4_566 ?
C25 N2 Cu1 118.2(3) . 4_566 ?
C4 C3 C2 120.3(4) . . ?
C4 C3 C17 118.2(4) . . ?
C2 C3 C17 121.5(4) . . ?
C4C C3C C2C 104.9(9) . . ?
C4C C3C H3CA 110.8 . . ?
C2C C3C H3CA 110.8 . . ?
C4C C3C H3CB 110.8 . . ?
C2C C3C H3CB 110.8 . . ?
H3CA C3C H3CB 108.9 . . ?
C4E C3E C2E 107.1(15) . . ?
C4E C3E H3EA 110.3 . . ?
C2E C3E H3EA 110.3 . . ?
C4E C3E H3EB 110.3 . . ?
C2E C3E H3EB 110.3 . . ?
H3EA C3E H3EB 108.5 . . ?
C36 N3 C35 117.8(4) . . ?
C36 N3 Cu1 122.5(3) . 3_666 ?
C35 N3 Cu1 119.6(3) . 3_666 ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C3C C4C O1C 109.9(10) . . ?
C3C C4C H4CA 109.7 . . ?
O1C C4C H4CA 109.7 . . ?
C3C C4C H4CB 109.7 . . ?
O1C C4C H4CB 109.7 . . ?
H4CA C4C H4CB 108.2 . . ?
O1E C4E C3E 108.4(12) . . ?
O1E C4E H4EA 110.0 . . ?
C3E C4E H4EA 110.0 . . ?
O1E C4E H4EB 110.0 . . ?
C3E C4E H4EB 110.0 . . ?
H4EA C4E H4EB 108.4 . . ?
C27 O5 C28 116.0(4) . . ?
O8 N4 O9 123.7(8) . . ?
O8 N4 O7 119.9(7) . . ?
O9 N4 O7 116.4(6) . . ?
N4 O7 Cu1 108.1(4) . . ?
O9' N4' O7' 144(9) . . ?
O9' N4' O8' 102(4) . . ?
O7' N4' O8' 112(6) . . ?
N4' O7' Cu1 131(5) . . ?
O10 N5 O12 123.0(6) . . ?
O10 N5 O11 120.2(5) . . ?
O12 N5 O11 116.7(6) . . ?
N5 O11 Cu1 117.5(4) . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 C27 121.4(5) . . ?
C4 C5 C27 118.8(4) . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O2 C7 O1 123.4(4) . . ?
O2 C7 C1 125.9(4) . . ?
O1 C7 C1 110.7(4) . . ?
C9 C8 O1 119.6(4) . . ?
C9 C8 C13 122.6(4) . . ?
O1 C8 C13 117.6(4) . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O7' Cu1 N1 91.8(9) . . ?
O7 Cu1 N1 88.21(17) . . ?
N2 Cu1 N1 176.85(17) 4_665 . ?
N2 Cu1 N3 87.60(16) 4_665 3_666 ?
N1 Cu1 N3 93.19(16) . 3_666 ?
N2 Cu1 O11 93.22(16) 4_665 . ?
N1 Cu1 O11 83.70(16) . . ?
N3 Cu1 O11 92.75(16) 3_666 . ?
C7 O1 C8 119.3(4) . . ?
C4A O1A C1A 104.0(14) . . ?
O1A C1A C2A 110.9(10) . . ?
O1A C1A H1AA 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 108.0 . . ?
C3A C2A C1A 100.3(9) . . ?
C3A C2A H2AA 111.7 . . ?
C1A C2A H2AA 111.7 . . ?
C3A C2A H2AB 111.7 . . ?
C1A C2A H2AB 111.7 . . ?
H2AA C2A H2AB 109.5 . . ?
C4A C3A C2A 100.5(8) . . ?
C4A C3A H3AA 111.7 . . ?
C2A C3A H3AA 111.7 . . ?
C4A C3A H3AB 111.7 . . ?
C2A C3A H3AB 111.7 . . ?
H3AA C3A H3AB 109.4 . . ?
O1A C4A C3A 107.4(9) . . ?
O1A C4A H4AA 110.2 . . ?
C3A C4A H4AA 110.2 . . ?
O1A C4A H4AB 110.2 . . ?
C3A C4A H4AB 110.2 . . ?
H4AA C4A H4AB 108.5 . . ?
C8A O2A C5A 104.2(11) . . ?
C6A C5A O2A 96.6(11) . . ?
C6A C5A H5AA 112.4 . . ?
O2A C5A H5AA 112.4 . . ?
C6A C5A H5AB 112.4 . . ?
O2A C5A H5AB 112.4 . . ?
H5AA C5A H5AB 110.0 . . ?
C7A C6A C5A 101.0(8) . . ?
C7A C6A H6AA 111.6 . . ?
C5A C6A H6AA 111.6 . . ?
C7A C6A H6AB 111.6 . . ?
C5A C6A H6AB 111.6 . . ?
H6AA C6A H6AB 109.4 . . ?
C8A C7A C6A 115.2(15) . . ?
C8A C7A H7AA 108.5 . . ?
C6A C7A H7AA 108.5 . . ?
C8A C7A H7AB 108.5 . . ?
C6A C7A H7AB 108.5 . . ?
H7AA C7A H7AB 107.5 . . ?
C7A C8A O2A 99.8(12) . . ?
C7A C8A H8AA 111.8 . . ?
O2A C8A H8AA 111.8 . . ?
C7A C8A H8AB 111.8 . . ?
O2A C8A H8AB 111.8 . . ?
H8AA C8A H8AB 109.5 . . ?
C1B O1B C4B 104.8(19) . . ?
O1B C1B C2B 106.5(9) . . ?
O1B C1B H1BA 110.4 . . ?
C2B C1B H1BA 110.4 . . ?
O1B C1B H1BB 110.4 . . ?
C2B C1B H1BB 110.4 . . ?
H1BA C1B H1BB 108.6 . . ?
C1B C2B C3B 102.0(8) . . ?
C1B C2B H2B1 111.4 . . ?
C3B C2B H2B1 111.4 . . ?
C1B C2B H2B2 111.4 . . ?
C3B C2B H2B2 111.4 . . ?
H2B1 C2B H2B2 109.2 . . ?
C4B C3B C2B 94(3) . . ?
C4B C3B H3B1 112.9 . . ?
C2B C3B H3B1 112.9 . . ?
C4B C3B H3B2 112.9 . . ?
C2B C3B H3B2 112.9 . . ?
H3B1 C3B H3B2 110.4 . . ?
O1B C4B C3B 105.4(10) . . ?
O1B C4B H4BA 110.7 . . ?
C3B C4B H4BA 110.7 . . ?
O1B C4B H4BB 110.7 . . ?
C3B C4B H4BB 110.7 . . ?
H4BA C4B H4BB 108.8 . . ?
C8B O2B C5B 92(3) . . ?
O2B C5B C6B 115(3) . . ?
O2B C5B H5B1 108.4 . . ?
C6B C5B H5B1 108.4 . . ?
O2B C5B H5B2 108.4 . . ?
C6B C5B H5B2 108.4 . . ?
H5B1 C5B H5B2 107.5 . . ?
C7B C6B C5B 112(4) . . ?
C7B C6B H6B1 109.1 . . ?
C5B C6B H6B1 109.1 . . ?
C7B C6B H6B2 109.1 . . ?
C5B C6B H6B2 109.1 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6B C7B C8B 85(3) . . ?
C6B C7B H7B1 114.5 . . ?
C8B C7B H7B1 114.5 . . ?
C6B C7B H7B2 114.5 . . ?
C8B C7B H7B2 114.5 . . ?
H7B1 C7B H7B2 111.6 . . ?
O2B C8B C7B 115(3) . . ?
O2B C8B H8B1 108.4 . . ?
C7B C8B H8B1 108.4 . . ?
O2B C8B H8B2 108.4 . . ?
C7B C8B H8B2 108.4 . . ?
H8B1 C8B H8B2 107.5 . . ?
C1C O1C C4C 104.7(7) . . ?
C4D O1D C1D 110.1(8) . . ?
O1D C1D C2D 105.5(9) . . ?
O1D C1D H1D1 110.6 . . ?
C2D C1D H1D1 110.6 . . ?
O1D C1D H1D2 110.6 . . ?
C2D C1D H1D2 110.6 . . ?
H1D1 C1D H1D2 108.8 . . ?
C3D C2D C1D 102.2(8) . . ?
C3D C2D H2D1 111.3 . . ?
C1D C2D H2D1 111.3 . . ?
C3D C2D H2D2 111.3 . . ?
C1D C2D H2D2 111.3 . . ?
H2D1 C2D H2D2 109.2 . . ?
C2D C3D C4D 101.4(17) . . ?
C2D C3D H3D1 111.5 . . ?
C4D C3D H3D1 111.5 . . ?
C2D C3D H3D2 111.5 . . ?
C4D C3D H3D2 111.5 . . ?
H3D1 C3D H3D2 109.3 . . ?
O1D C4D C3D 105.5(8) . . ?
O1D C4D H4D1 110.6 . . ?
C3D C4D H4D1 110.6 . . ?
O1D C4D H4D2 110.6 . . ?
C3D C4D H4D2 110.6 . . ?
H4D1 C4D H4D2 108.8 . . ?
C8D O2D C5D 103(3) . . ?
O2D C5D C6D 111(2) . . ?
O2D C5D H5D1 109.3 . . ?
C6D C5D H5D1 109.3 . . ?
O2D C5D H5D2 109.3 . . ?
C6D C5D H5D2 109.3 . . ?
H5D1 C5D H5D2 108.0 . . ?
C7D C6D C5D 101.4(9) . . ?
C7D C6D H6D1 111.5 . . ?
C5D C6D H6D1 111.5 . . ?
C7D C6D H6D2 111.5 . . ?
C5D C6D H6D2 111.5 . . ?
H6D1 C6D H6D2 109.3 . . ?
C6D C7D C8D 101.6(9) . . ?
C6D C7D H7D1 111.4 . . ?
C8D C7D H7D1 111.4 . . ?
C6D C7D H7D2 111.4 . . ?
C8D C7D H7D2 111.4 . . ?
H7D1 C7D H7D2 109.3 . . ?
O2D C8D C7D 107(3) . . ?
O2D C8D H8D1 110.3 . . ?
C7D C8D H8D1 110.3 . . ?
O2D C8D H8D2 110.3 . . ?
C7D C8D H8D2 110.3 . . ?
H8D1 C8D H8D2 108.5 . . ?
C1E O1E C4E 106.2(14) . . ?
C16 N1 C15 117.9(4) . . ?
C16 N1 Cu1 118.5(3) . . ?
C15 N1 Cu1 123.4(3) . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C16 C12 C11 123.0(4) . . ?
C16 C12 C13 117.1(4) . . ?
C11 C12 C13 120.0(4) . . ?
C14 C13 C8 125.0(4) . . ?
C14 C13 C12 118.0(4) . . ?
C8 C13 C12 117.1(4) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 N1 122.9(5) . . ?
C14 C15 H15 118.6 . . ?
N1 C15 H15 118.6 . . ?
N1 C16 C12 124.0(4) . . ?
N1 C16 H16 118.0 . . ?
C12 C16 H16 118.0 . . ?
O4 C17 O3 123.9(5) . . ?
O4 C17 C3 123.0(5) . . ?
O3 C17 C3 113.1(4) . . ?
C19 C18 C23 121.6(5) . . ?
C19 C18 O3 118.5(4) . . ?
C23 C18 O3 119.8(4) . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C26 122.8(5) . . ?
C21 C22 C23 119.7(4) . . ?
C26 C22 C23 117.5(4) . . ?
C18 C23 C22 117.3(4) . . ?
C18 C23 C24 125.1(5) . . ?
C22 C23 C24 117.6(4) . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 N2 123.6(5) . . ?
C24 C25 H25 118.2 . . ?
N2 C25 H25 118.2 . . ?
N2 C26 C22 124.3(5) . . ?
N2 C26 H26 117.9 . . ?
C22 C26 H26 117.9 . . ?
O6 C27 O5 123.1(5) . . ?
O6 C27 C5 125.9(5) . . ?
O5 C27 C5 111.0(4) . . ?
C29 C28 O5 118.9(5) . . ?
C29 C28 C33 121.7(5) . . ?
O5 C28 C33 119.2(4) . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C36 123.2(5) . . ?
C31 C32 C33 119.9(5) . . ?
C36 C32 C33 117.0(5) . . ?
C28 C33 C34 125.2(5) . . ?
C28 C33 C32 117.2(4) . . ?
C34 C33 C32 117.5(4) . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 N3 123.2(5) . . ?
C34 C35 H35 118.4 . . ?
N3 C35 H35 118.4 . . ?
N3 C36 C32 124.4(5) . . ?
N3 C36 H36 117.8 . . ?
C32 C36 H36 117.8 . . ?
C6 C1 C2 120.2(4) . . ?
C6 C1 C7 120.4(4) . . ?
C2 C1 C7 119.3(4) . . ?

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
O1C C1C C2C C3C -24.7(11) . . . . ?
O1E C1E C2E C3E 21(2) . . . . ?
C1 C2 C3 C4 5.0(7) . . . . ?
C1 C2 C3 C17 -174.7(5) . . . . ?
C1C C2C C3C C4C 9.1(12) . . . . ?
C1E C2E C3E C4E -11(2) . . . . ?
C2 C3 C4 C5 -2.8(8) . . . . ?
C17 C3 C4 C5 176.9(5) . . . . ?
C2C C3C C4C O1C 8.9(14) . . . . ?
C2E C3E C4E O1E 0(2) . . . . ?
O8 N4 O7 Cu1 176.5(7) . . . . ?
O9 N4 O7 Cu1 -5.6(10) . . . . ?
O9' N4' O7' Cu1 -163(10) . . . . ?
O8' N4' O7' Cu1 -4(10) . . . . ?
O10 N5 O11 Cu1 24.3(6) . . . . ?
O12 N5 O11 Cu1 -158.8(4) . . . . ?
C3 C4 C5 C6 -1.2(8) . . . . ?
C3 C4 C5 C27 175.7(5) . . . . ?
C4 C5 C6 C1 3.0(7) . . . . ?
C27 C5 C6 C1 -173.8(5) . . . . ?
O1 C8 C9 C10 172.6(5) . . . . ?
C13 C8 C9 C10 -1.4(8) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
N4' O7' Cu1 N2 -99(6) . . . 4_665 ?
N4' O7' Cu1 N1 80(6) . . . . ?
N4' O7' Cu1 N3 174(6) . . . 3_666 ?
O2 C7 O1 C8 -2.3(7) . . . . ?
C1 C7 O1 C8 175.8(4) . . . . ?
C9 C8 O1 C7 101.8(5) . . . . ?
C13 C8 O1 C7 -83.9(5) . . . . ?
C4A O1A C1A C2A -8(4) . . . . ?
O1A C1A C2A C3A -17(4) . . . . ?
C1A C2A C3A C4A 33(3) . . . . ?
C1A O1A C4A C3A 32(3) . . . . ?
C2A C3A C4A O1A -42(2) . . . . ?
C8A O2A C5A C6A 37(2) . . . . ?
O2A C5A C6A C7A -12(2) . . . . ?
C5A C6A C7A C8A -18(3) . . . . ?
C6A C7A C8A O2A 43(2) . . . . ?
C5A O2A C8A C7A -48(2) . . . . ?
C4B O1B C1B C2B -3(4) . . . . ?
O1B C1B C2B C3B -29(3) . . . . ?
C1B C2B C3B C4B 46(3) . . . . ?
C1B O1B C4B C3B 35(5) . . . . ?
C2B C3B C4B O1B -50(4) . . . . ?
C8B O2B C5B C6B -27(5) . . . . ?
O2B C5B C6B C7B 1(7) . . . . ?
C5B C6B C7B C8B 21(5) . . . . ?
C5B O2B C8B C7B 45(4) . . . . ?
C6B C7B C8B O2B -44(4) . . . . ?
C2C C1C O1C C4C 29.8(12) . . . . ?
C3C C4C O1C C1C -24.5(14) . . . . ?
C4D O1D C1D C2D -11(4) . . . . ?
O1D C1D C2D C3D 31(3) . . . . ?
C1D C2D C3D C4D -38(4) . . . . ?
C1D O1D C4D C3D -14(5) . . . . ?
C2D C3D C4D O1D 33(5) . . . . ?
C8D O2D C5D C6D -12(5) . . . . ?
O2D C5D C6D C7D -12(5) . . . . ?
C5D C6D C7D C8D 30(4) . . . . ?
C5D O2D C8D C7D 32(3) . . . . ?
C6D C7D C8D O2D -40(3) . . . . ?
C2E C1E O1E C4E -22(2) . . . . ?
C3E C4E O1E C1E 13.1(19) . . . . ?
C9 C10 C11 C12 1.1(9) . . . . ?
C10 C11 C12 C16 -179.1(5) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
C9 C8 C13 C14 -178.8(5) . . . . ?
O1 C8 C13 C14 7.1(7) . . . . ?
C9 C8 C13 C12 2.3(7) . . . . ?
O1 C8 C13 C12 -171.8(4) . . . . ?
C16 C12 C13 C14 -1.5(7) . . . . ?
C11 C12 C13 C14 179.5(5) . . . . ?
C16 C12 C13 C8 177.6(4) . . . . ?
C11 C12 C13 C8 -1.5(7) . . . . ?
C8 C13 C14 C15 -179.1(5) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C13 C14 C15 N1 1.7(8) . . . . ?
C16 N1 C15 C14 -1.5(8) . . . . ?
Cu1 N1 C15 C14 172.3(4) . . . . ?
C15 N1 C16 C12 -0.2(8) . . . . ?
Cu1 N1 C16 C12 -174.4(4) . . . . ?
C11 C12 C16 N1 -179.3(5) . . . . ?
C13 C12 C16 N1 1.7(7) . . . . ?
C18 O3 C17 O4 -1.7(7) . . . . ?
C18 O3 C17 C3 -179.6(4) . . . . ?
C4 C3 C17 O4 -26.3(8) . . . . ?
C2 C3 C17 O4 153.3(5) . . . . ?
C4 C3 C17 O3 151.5(5) . . . . ?
C2 C3 C17 O3 -28.8(7) . . . . ?
C17 O3 C18 C19 -109.2(5) . . . . ?
C17 O3 C18 C23 73.3(6) . . . . ?
C23 C18 C19 C20 -0.2(8) . . . . ?
O3 C18 C19 C20 -177.7(5) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
C19 C20 C21 C22 0.9(8) . . . . ?
C20 C21 C22 C26 -179.4(5) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C19 C18 C23 C22 0.9(7) . . . . ?
O3 C18 C23 C22 178.4(4) . . . . ?
C19 C18 C23 C24 -178.3(5) . . . . ?
O3 C18 C23 C24 -0.9(8) . . . . ?
C21 C22 C23 C18 -0.7(7) . . . . ?
C26 C22 C23 C18 178.5(5) . . . . ?
C21 C22 C23 C24 178.6(5) . . . . ?
C26 C22 C23 C24 -2.2(7) . . . . ?
C18 C23 C24 C25 -179.8(5) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C23 C24 C25 N2 0.2(8) . . . . ?
C26 N2 C25 C24 0.1(8) . . . . ?
Cu1 N2 C25 C24 -177.5(4) 4_566 . . . ?
C25 N2 C26 C22 -1.5(8) . . . . ?
Cu1 N2 C26 C22 175.9(4) 4_566 . . . ?
C21 C22 C26 N2 -178.2(5) . . . . ?
C23 C22 C26 N2 2.6(8) . . . . ?
C28 O5 C27 O6 1.6(8) . . . . ?
C28 O5 C27 C5 -178.3(4) . . . . ?
C6 C5 C27 O6 153.8(6) . . . . ?
C4 C5 C27 O6 -23.0(9) . . . . ?
C6 C5 C27 O5 -26.4(7) . . . . ?
C4 C5 C27 O5 156.8(5) . . . . ?
C27 O5 C28 C29 -114.8(6) . . . . ?
C27 O5 C28 C33 69.8(6) . . . . ?
O5 C28 C29 C30 -177.1(5) . . . . ?
C33 C28 C29 C30 -1.8(9) . . . . ?
C28 C29 C30 C31 -0.4(10) . . . . ?
C29 C30 C31 C32 0.7(10) . . . . ?
C30 C31 C32 C36 -178.9(6) . . . . ?
C30 C31 C32 C33 1.1(9) . . . . ?
C29 C28 C33 C34 -176.1(5) . . . . ?
O5 C28 C33 C34 -0.9(8) . . . . ?
C29 C28 C33 C32 3.5(8) . . . . ?
O5 C28 C33 C32 178.7(4) . . . . ?
C31 C32 C33 C28 -3.1(7) . . . . ?
C36 C32 C33 C28 176.9(5) . . . . ?
C31 C32 C33 C34 176.5(5) . . . . ?
C36 C32 C33 C34 -3.5(7) . . . . ?
C28 C33 C34 C35 -177.9(5) . . . . ?
C32 C33 C34 C35 2.5(7) . . . . ?
C33 C34 C35 N3 0.4(8) . . . . ?
C36 N3 C35 C34 -2.1(8) . . . . ?
Cu1 N3 C35 C34 173.8(4) 3_666 . . . ?
C35 N3 C36 C32 0.9(7) . . . . ?
Cu1 N3 C36 C32 -174.9(4) 3_666 . . . ?
C31 C32 C36 N3 -178.1(5) . . . . ?
C33 C32 C36 N3 1.9(8) . . . . ?
C5 C6 C1 C2 -0.8(7) . . . . ?
C5 C6 C1 C7 176.7(5) . . . . ?
C3 C2 C1 C6 -3.2(7) . . . . ?
C3 C2 C1 C7 179.4(4) . . . . ?
O2 C7 C1 C6 178.3(5) . . . . ?
O1 C7 C1 C6 0.2(6) . . . . ?
O2 C7 C1 C2 -4.2(8) . . . . ?
O1 C7 C1 C2 177.7(4) . . . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_ZnNO3_dioxane
_database_code_depnum_ccdc_archive 'CCDC 2179330'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H53 N5 O20 Zn'
_chemical_formula_weight         1133.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2964 1.4009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.963(4)
_cell_length_b                   12.279(3)
_cell_length_c                   22.875(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.26(3)
_cell_angle_gamma                90
_cell_volume                     5325(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    93629
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.521
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54382
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.713
_diffrn_reflns_theta_max         33.434
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.760
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.760
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             16531
_reflns_number_gt                7404
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16531
_refine_ls_number_parameters     943
_refine_ls_number_restraints     1189
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.3215
_refine_ls_wR_factor_gt          0.2832
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22124(2) 0.07429(4) 0.46367(3) 0.0663(2) Uani 1 1 d . . . . .
O1 O 0.31394(14) 0.6338(2) 0.53174(12) 0.0631(6) Uani 1 1 d . U . . .
O1A O -0.0862(6) 0.2128(8) 0.1719(4) 0.210(3) Uani 0.856(7) 1 d D U P A 1
O2A O 0.0219(4) 0.2787(7) 0.2872(3) 0.179(3) Uani 0.856(7) 1 d . U P A 1
C1A C -0.0196(6) 0.1611(10) 0.2029(6) 0.202(4) Uani 0.856(7) 1 d D U P A 1
H1A1 H -0.023651 0.104762 0.230881 0.243 Uiso 0.856(7) 1 calc R U P A 1
H1A2 H -0.009661 0.125188 0.169998 0.243 Uiso 0.856(7) 1 calc R U P A 1
C2A C 0.0388(7) 0.2261(10) 0.2400(5) 0.186(4) Uani 0.856(7) 1 d . U P A 1
H2A1 H 0.047267 0.279529 0.212899 0.223 Uiso 0.856(7) 1 calc R U P A 1
H2A2 H 0.080663 0.181488 0.260752 0.223 Uiso 0.856(7) 1 calc R U P A 1
C3A C -0.0385(7) 0.3426(12) 0.2596(7) 0.202(4) Uani 0.856(7) 1 d . U P A 1
H3AA H -0.031554 0.399095 0.233218 0.242 Uiso 0.856(7) 1 calc R U P A 1
H3AB H -0.047532 0.377527 0.293365 0.242 Uiso 0.856(7) 1 calc R U P A 1
C4A C -0.1033(7) 0.2702(12) 0.2168(6) 0.207(4) Uani 0.856(7) 1 d D U P A 1
H4AA H -0.114068 0.219334 0.243757 0.249 Uiso 0.856(7) 1 calc R U P A 1
H4AB H -0.144385 0.315625 0.194130 0.249 Uiso 0.856(7) 1 calc R U P A 1
O3A O -0.057(3) 0.125(3) 0.2232(18) 0.204(5) Uani 0.144(7) 1 d D U P A 2
O4A O -0.066(3) 0.355(3) 0.222(2) 0.205(5) Uani 0.144(7) 1 d D U P A 2
C5A C -0.065(5) 0.174(5) 0.164(3) 0.205(5) Uani 0.144(7) 1 d D U P A 2
H5AA H -0.096289 0.131513 0.126435 0.247 Uiso 0.144(7) 1 calc R U P A 2
H5AB H -0.020316 0.184460 0.161696 0.247 Uiso 0.144(7) 1 calc R U P A 2
C6A C -0.098(4) 0.281(4) 0.169(2) 0.206(5) Uani 0.144(7) 1 d D U P A 2
H6AA H -0.106663 0.321694 0.129763 0.248 Uiso 0.144(7) 1 calc R U P A 2
H6AB H -0.144584 0.263421 0.166456 0.248 Uiso 0.144(7) 1 calc R U P A 2
C7A C -0.058(4) 0.281(4) 0.273(2) 0.198(4) Uani 0.144(7) 1 d D U P A 2
H7A1 H -0.105498 0.261657 0.267506 0.238 Uiso 0.144(7) 1 calc R U P A 2
H7A2 H -0.037249 0.322319 0.313399 0.238 Uiso 0.144(7) 1 calc R U P A 2
C8A C -0.017(3) 0.176(4) 0.285(2) 0.195(4) Uani 0.144(7) 1 d D U P A 2
H8AA H 0.031589 0.188608 0.291927 0.234 Uiso 0.144(7) 1 calc R U P A 2
H8AB H -0.018069 0.134071 0.320013 0.234 Uiso 0.144(7) 1 calc R U P A 2
O1B O 0.6821(9) 1.162(2) 0.7299(12) 0.256(4) Uani 0.447(7) 1 d D U P B 3
O2B O 0.8254(10) 1.160(2) 0.8163(11) 0.253(5) Uani 0.447(7) 1 d D U P B 3
C1B C 0.7163(14) 1.065(2) 0.7632(17) 0.249(5) Uani 0.447(7) 1 d D U P B 3
H1BA H 0.706953 1.009884 0.729902 0.299 Uiso 0.447(7) 1 calc R U P B 3
H1BB H 0.690746 1.041747 0.787828 0.299 Uiso 0.447(7) 1 calc R U P B 3
C2B C 0.7939(15) 1.054(2) 0.8085(16) 0.252(5) Uani 0.447(7) 1 d D U P B 3
H2BA H 0.799310 1.025771 0.850003 0.303 Uiso 0.447(7) 1 calc R U P B 3
H2BB H 0.816647 1.003767 0.790538 0.303 Uiso 0.447(7) 1 calc R U P B 3
C3B C 0.8084(15) 1.221(3) 0.7569(14) 0.249(5) Uani 0.447(7) 1 d D U P B 3
H3BA H 0.840584 1.199113 0.738572 0.299 Uiso 0.447(7) 1 calc R U P B 3
H3BB H 0.815106 1.297712 0.766729 0.299 Uiso 0.447(7) 1 calc R U P B 3
C4B C 0.7329(14) 1.201(3) 0.7073(15) 0.252(5) Uani 0.447(7) 1 d D U P B 3
H4BA H 0.715199 1.268780 0.684315 0.303 Uiso 0.447(7) 1 calc R U P B 3
H4BB H 0.734336 1.148687 0.676094 0.303 Uiso 0.447(7) 1 calc R U P B 3
O3B O 0.7311(10) 1.3091(15) 0.7034(9) 0.255(5) Uani 0.553(7) 1 d D U P B 4
O4B O 0.7696(13) 1.1481(16) 0.8006(10) 0.255(4) Uani 0.553(7) 1 d D U P B 4
C5B C 0.6840(14) 1.295(3) 0.7332(14) 0.250(5) Uani 0.553(7) 1 d D U P B 4
H5BA H 0.676813 1.364440 0.750015 0.300 Uiso 0.553(7) 1 calc R U P B 4
H5BB H 0.638669 1.269263 0.701690 0.300 Uiso 0.553(7) 1 calc R U P B 4
C6B C 0.7120(14) 1.223(2) 0.7816(16) 0.244(5) Uani 0.553(7) 1 d D U P B 4
H6BA H 0.672297 1.177486 0.777083 0.293 Uiso 0.553(7) 1 calc R U P B 4
H6BB H 0.722652 1.266021 0.820210 0.293 Uiso 0.553(7) 1 calc R U P B 4
C7B C 0.7743(18) 1.125(3) 0.7411(13) 0.251(4) Uani 0.553(7) 1 d D U P B 4
H7B1 H 0.754135 1.052850 0.726976 0.301 Uiso 0.553(7) 1 calc R U P B 4
H7B2 H 0.823879 1.119880 0.750484 0.301 Uiso 0.553(7) 1 calc R U P B 4
C8B C 0.7396(16) 1.2020(19) 0.6844(14) 0.247(5) Uani 0.553(7) 1 d D U P B 4
H8BA H 0.768108 1.205220 0.660309 0.297 Uiso 0.553(7) 1 calc R U P B 4
H8BB H 0.693732 1.173364 0.655721 0.297 Uiso 0.553(7) 1 calc R U P B 4
O1C O 0.3164(4) 0.8015(6) 0.7827(3) 0.176(2) Uani 1 1 d . U . . .
O1D O 0.4289(3) 0.4680(9) 0.4647(5) 0.196(3) Uani 0.763(9) 1 d D U P C 5
C1D C 0.4645(8) 0.4627(15) 0.5346(7) 0.166(3) Uani 0.763(9) 1 d D U P C 5
H1DA H 0.486846 0.391890 0.546724 0.199 Uiso 0.763(9) 1 calc R U P C 5
H1DB H 0.429323 0.467809 0.551445 0.199 Uiso 0.763(9) 1 calc R U P C 5
C2D C 0.5183(9) 0.5471(13) 0.5659(8) 0.182(4) Uani 0.763(9) 1 d . U P C 5
H2DA H 0.541481 0.536218 0.612315 0.218 Uiso 0.763(9) 1 calc R U P C 5
H2DB H 0.497510 0.619211 0.557012 0.218 Uiso 0.763(9) 1 calc R U P C 5
O2D O 0.4523(14) 0.576(2) 0.5060(18) 0.191(4) Uani 0.237(9) 1 d D U P C 6
C3D C 0.4670(19) 0.470(4) 0.536(3) 0.180(4) Uani 0.237(9) 1 d D U P C 6
H3DA H 0.435928 0.416463 0.506416 0.216 Uiso 0.237(9) 1 calc R U P C 6
H3DB H 0.458451 0.471202 0.574416 0.216 Uiso 0.237(9) 1 calc R U P C 6
C4D C 0.543(2) 0.439(3) 0.5541(11) 0.177(5) Uani 0.237(9) 1 d D U P C 6
H4D1 H 0.574448 0.496374 0.579356 0.212 Uiso 0.237(9) 1 calc R U P C 6
H4D2 H 0.554802 0.372332 0.579062 0.212 Uiso 0.237(9) 1 calc R U P C 6
O1E O 0.4620(11) 0.9313(14) 0.9522(11) 0.237(6) Uani 0.496(9) 1 d D U P D 7
C1E C 0.4216(16) 0.945(3) 0.9883(17) 0.239(7) Uani 0.496(9) 1 d D U P D 7
H1EA H 0.406356 0.876607 0.998899 0.287 Uiso 0.496(9) 1 calc R U P D 7
H1EB H 0.381202 0.992649 0.966522 0.287 Uiso 0.496(9) 1 calc R U P D 7
C2E C 0.5170(15) 0.997(2) 0.9492(17) 0.223(6) Uani 0.496(9) 1 d D U P D 7
H2EA H 0.493917 1.054629 0.918457 0.268 Uiso 0.496(9) 1 calc R U P D 7
H2EB H 0.540874 0.951707 0.929856 0.268 Uiso 0.496(9) 1 calc R U P D 7
O2E O 0.4523(10) 1.0582(13) 0.9455(6) 0.241(6) Uani 0.504(9) 1 d D U P D 8
C3E C 0.5258(13) 1.064(2) 0.9617(16) 0.226(6) Uani 0.504(9) 1 d D U P D 8
H3EA H 0.544264 1.132374 0.984174 0.271 Uiso 0.504(9) 1 calc R U P D 8
H3EB H 0.532437 1.064677 0.922281 0.271 Uiso 0.504(9) 1 calc R U P D 8
C4E C 0.5669(16) 0.971(2) 1.0037(14) 0.218(6) Uani 0.504(9) 1 d D U P D 8
H4E1 H 0.560911 0.907968 0.976444 0.261 Uiso 0.504(9) 1 calc R U P D 8
H4E2 H 0.616572 0.990164 1.022736 0.261 Uiso 0.504(9) 1 calc R U P D 8
N1 N 0.23459(15) 0.2454(3) 0.46408(14) 0.0575(7) Uani 1 1 d . U . . .
C1 C 0.3719(2) 0.6719(3) 0.64280(18) 0.0628(9) Uani 1 1 d . U . . .
C1C C 0.3546(7) 0.9092(11) 0.8021(7) 0.221(4) Uani 1 1 d . U . . .
H1CA H 0.396038 0.899147 0.842546 0.265 Uiso 1 1 calc R U . . .
H1CB H 0.370665 0.929570 0.769654 0.265 Uiso 1 1 calc R U . . .
O2 O 0.2590(2) 0.5862(3) 0.59417(17) 0.0974(12) Uani 1 1 d . U . . .
O2C O 0.2531(6) 1.0088(9) 0.7516(6) 0.260(4) Uani 1 1 d . U . . .
N2 N 0.69469(16) 0.9577(3) 0.56437(16) 0.0572(7) Uani 1 1 d . U . . .
C2 C 0.41130(18) 0.7532(3) 0.63223(16) 0.0554(8) Uani 1 1 d . U . . .
H2 H 0.401239 0.775034 0.590273 0.067 Uiso 1 1 calc R U . . .
C2C C 0.3129(7) 1.0004(12) 0.8100(7) 0.234(4) Uani 1 1 d . U . . .
H2CA H 0.299762 0.985590 0.845098 0.281 Uiso 1 1 calc R U . . .
H2CB H 0.339904 1.067451 0.819426 0.281 Uiso 1 1 calc R U . . .
O3 O 0.48052(12) 0.92181(19) 0.61121(11) 0.0525(6) Uani 1 1 d . U . . .
N3 N 0.35858(19) 0.6070(3) 1.00365(19) 0.0750(9) Uani 1 1 d . U . . .
C3 C 0.46629(17) 0.8026(3) 0.68456(15) 0.0504(7) Uani 1 1 d . U . . .
C3C C 0.2125(7) 0.9054(12) 0.7313(8) 0.237(4) Uani 1 1 d . U . . .
H3CA H 0.172778 0.914935 0.689477 0.285 Uiso 1 1 calc R U . . .
H3CB H 0.194384 0.885020 0.762341 0.285 Uiso 1 1 calc R U . . .
O4 O 0.55275(16) 0.9422(3) 0.71597(12) 0.0753(9) Uani 1 1 d . U . . .
N4 N 0.1420(4) -0.0310(6) 0.3618(4) 0.0724(16) Uani 0.703(10) 1 d . U P E 9
O7 O 0.1448(6) 0.0682(7) 0.3617(5) 0.0685(18) Uani 0.703(10) 1 d . U P E 9
O8 O 0.1036(4) -0.0785(7) 0.3118(4) 0.111(2) Uani 0.703(10) 1 d . U P E 9
O9 O 0.1754(3) -0.0755(4) 0.4132(3) 0.0821(16) Uani 0.703(10) 1 d . U P E 9
N4' N 0.1256(10) -0.0092(13) 0.3365(8) 0.075(3) Uani 0.297(10) 1 d D U P E 10
O7' O 0.1467(18) 0.096(2) 0.3531(15) 0.079(4) Uani 0.297(10) 1 d . U P E 10
O8' O 0.0887(8) -0.0265(14) 0.2783(9) 0.103(4) Uani 0.297(10) 1 d D U P E 10
O9' O 0.1425(11) -0.0942(14) 0.3690(11) 0.108(4) Uani 0.297(10) 1 d D U P E 10
N5 N 0.3067(4) -0.0300(6) 0.5897(4) 0.0762(15) Uani 0.689(7) 1 d . U P E 11
O10 O 0.3031(9) 0.0651(9) 0.5620(12) 0.078(2) Uani 0.689(7) 1 d . U P E 11
O11 O 0.2706(3) -0.1075(6) 0.5552(3) 0.0957(18) Uani 0.689(7) 1 d . U P E 11
O12 O 0.3449(4) -0.0376(6) 0.6467(3) 0.107(2) Uani 0.689(7) 1 d . U P E 11
N5' N 0.2761(8) -0.0407(14) 0.5606(6) 0.079(2) Uani 0.311(7) 1 d D U P E 12
O10' O 0.308(2) 0.048(2) 0.565(3) 0.081(3) Uani 0.311(7) 1 d D U P E 12
O11' O 0.2325(6) -0.0716(9) 0.5069(6) 0.079(2) Uani 0.311(7) 1 d D U P E 12
O12' O 0.2951(9) -0.1039(14) 0.6072(9) 0.117(4) Uani 0.311(7) 1 d D U P E 12
C4 C 0.48191(18) 0.7677(3) 0.74640(16) 0.0542(8) Uani 1 1 d . U . . .
H4 H 0.517500 0.801662 0.781538 0.065 Uiso 1 1 calc R U . . .
C4C C 0.2605(6) 0.8179(10) 0.7273(6) 0.201(4) Uani 1 1 d . U . . .
H4CA H 0.234140 0.750392 0.713865 0.241 Uiso 1 1 calc R U . . .
H4CB H 0.276172 0.837709 0.694483 0.241 Uiso 1 1 calc R U . . .
O5 O 0.49186(15) 0.7119(3) 0.86884(12) 0.0737(8) Uani 1 1 d . U . . .
C5 C 0.4448(2) 0.6823(3) 0.75631(18) 0.0605(9) Uani 1 1 d . U . . .
O6 O 0.4495(2) 0.5442(3) 0.83033(17) 0.0921(10) Uani 1 1 d . U . . .
C6 C 0.3887(2) 0.6353(3) 0.70509(19) 0.0633(9) Uani 1 1 d . U . . .
H6 H 0.362659 0.579863 0.712255 0.076 Uiso 1 1 calc R U . . .
C7 C 0.3090(2) 0.6264(4) 0.5892(2) 0.0688(10) Uani 1 1 d . U . . .
C8 C 0.2593(2) 0.5862(3) 0.47946(19) 0.0615(9) Uani 1 1 d . U . . .
C9 C 0.2145(2) 0.6485(4) 0.4307(2) 0.0798(12) Uani 1 1 d . U . . .
H9 H 0.218703 0.723941 0.433533 0.096 Uiso 1 1 calc R U . . .
C10 C 0.1613(3) 0.6007(4) 0.3754(3) 0.0879(14) Uani 1 1 d . U . . .
H10 H 0.132445 0.644529 0.341219 0.105 Uiso 1 1 calc R U . . .
C11 C 0.1519(2) 0.4925(4) 0.3717(2) 0.0818(13) Uani 1 1 d . U . . .
H11 H 0.115018 0.462285 0.336004 0.098 Uiso 1 1 calc R U . . .
C12 C 0.1976(2) 0.4242(3) 0.42165(19) 0.0616(9) Uani 1 1 d . U . . .
C13 C 0.25344(19) 0.4708(3) 0.47609(17) 0.0576(8) Uani 1 1 d . U . . .
C14 C 0.3008(2) 0.4001(4) 0.52321(19) 0.0656(10) Uani 1 1 d . U . . .
H14 H 0.339229 0.428047 0.558557 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2899(2) 0.2920(4) 0.5166(2) 0.0679(10) Uani 1 1 d . U . . .
H15 H 0.320718 0.246408 0.548693 0.081 Uiso 1 1 calc R U . . .
C16 C 0.19118(19) 0.3112(3) 0.41996(18) 0.0621(9) Uani 1 1 d . U . . .
H16 H 0.153517 0.280372 0.385126 0.075 Uiso 1 1 calc R U . . .
C17 C 0.50502(17) 0.8964(3) 0.67447(15) 0.0522(8) Uani 1 1 d . U . . .
C18 C 0.51257(16) 1.0092(3) 0.59439(14) 0.0484(7) Uani 1 1 d . U . . .
C19 C 0.48049(19) 1.1068(3) 0.58144(17) 0.0584(8) Uani 1 1 d . U . . .
H19 H 0.439504 1.117555 0.586992 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5092(2) 1.1932(3) 0.55934(19) 0.0643(9) Uani 1 1 d . U . . .
H20 H 0.488099 1.261608 0.551793 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5683(2) 1.1758(3) 0.54907(17) 0.0580(8) Uani 1 1 d . U . . .
H21 H 0.585868 1.231621 0.532633 0.070 Uiso 1 1 calc R U . . .
C22 C 0.60226(18) 1.0751(3) 0.56308(16) 0.0494(7) Uani 1 1 d . U . . .
C23 C 0.57458(17) 0.9881(3) 0.58636(14) 0.0471(7) Uani 1 1 d . U . . .
C24 C 0.61096(19) 0.8884(3) 0.59997(18) 0.0564(8) Uani 1 1 d . U . . .
H24 H 0.594922 0.830501 0.616301 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6692(2) 0.8766(3) 0.5893(2) 0.0648(9) Uani 1 1 d . U . . .
H25 H 0.692985 0.810408 0.599482 0.078 Uiso 1 1 calc R U . . .
C26 C 0.66237(19) 1.0518(3) 0.55277(17) 0.0550(8) Uani 1 1 d . U . . .
H26 H 0.680418 1.107319 0.536545 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4631(2) 0.6374(4) 0.82225(19) 0.0668(10) Uani 1 1 d . U . . .
C28 C 0.5105(2) 0.6839(4) 0.9340(2) 0.0682(10) Uani 1 1 d . U . . .
C29 C 0.5790(2) 0.6820(4) 0.9744(2) 0.0758(11) Uani 1 1 d . U . . .
H29 H 0.612459 0.697458 0.958947 0.091 Uiso 1 1 calc R U . . .
C30 C 0.6007(2) 0.6568(4) 1.0401(2) 0.0826(12) Uani 1 1 d . U . . .
H30 H 0.648453 0.655787 1.068250 0.099 Uiso 1 1 calc R U . . .
C31 C 0.5513(2) 0.6339(4) 1.0622(2) 0.0786(11) Uani 1 1 d . U . . .
H31 H 0.565502 0.618800 1.105865 0.094 Uiso 1 1 calc R U . . .
C32 C 0.4803(2) 0.6327(4) 1.0208(2) 0.0700(10) Uani 1 1 d . U . . .
C33 C 0.4576(2) 0.6601(4) 0.9557(2) 0.0673(10) Uani 1 1 d . U . . .
C34 C 0.3833(2) 0.6630(4) 0.9156(2) 0.0797(12) Uani 1 1 d . U . . .
H34 H 0.366579 0.684817 0.872676 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3376(2) 0.6338(4) 0.9403(2) 0.0755(11) Uani 1 1 d . U . . .
H35 H 0.289693 0.632010 0.912827 0.091 Uiso 1 1 calc R U . . .
C36 C 0.4275(2) 0.6067(4) 1.0421(2) 0.0719(10) Uani 1 1 d . U . . .
H36 H 0.441861 0.588377 1.085363 0.086 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11' 2.011(11) . ?
Zn1 N1 2.120(3) . ?
Zn1 N3 2.142(3) 2_546 ?
Zn1 N2 2.153(3) 3_666 ?
Zn1 O9 2.166(6) . ?
Zn1 O10 2.17(2) . ?
Zn1 O7 2.197(11) . ?
Zn1 O10' 2.28(5) . ?
Zn1 O7' 2.35(3) . ?
Zn1 N5' 2.461(13) . ?
O1 C7 1.364(5) . ?
O1 C8 1.384(5) . ?
O1A C4A 1.412(9) . ?
O1A C1A 1.417(9) . ?
O2A C3A 1.392(16) . ?
O2A C2A 1.427(15) . ?
C1A C2A 1.402(14) . ?
C3A C4A 1.569(16) . ?
O3A C5A 1.432(10) . ?
O3A C8A 1.434(10) . ?
O4A C6A 1.438(10) . ?
O4A C7A 1.438(10) . ?
C5A C6A 1.515(10) . ?
C7A C8A 1.515(10) . ?
O1B C1B 1.439(10) . ?
O1B C4B 1.448(10) . ?
O2B C2B 1.441(10) . ?
O2B C3B 1.452(10) . ?
C1B C2B 1.516(10) . ?
C3B C4B 1.523(10) . ?
O3B C8B 1.420(10) . ?
O3B C5B 1.431(10) . ?
O4B C6B 1.429(10) . ?
O4B C7B 1.436(10) . ?
C5B C6B 1.34(3) . ?
C7B C8B 1.52(4) . ?
O1C C4C 1.325(11) . ?
O1C C1C 1.511(15) . ?
O1D C1D 1.448(10) . ?
O1D C2D 1.551(17) 3_666 ?
C1D C2D 1.47(2) . ?
O2D C4D 1.432(10) 3_666 ?
O2D C3D 1.435(10) . ?
C3D C4D 1.509(10) . ?
O1E C1E 1.424(10) . ?
O1E C2E 1.431(10) . ?
C1E C2E 1.62(4) 3_677 ?
O2E C3E 1.426(10) . ?
O2E C4E 1.428(10) 3_677 ?
C3E C4E 1.505(10) . ?
N1 C16 1.310(5) . ?
N1 C15 1.388(5) . ?
C1 C2 1.381(5) . ?
C1 C6 1.389(5) . ?
C1 C7 1.475(6) . ?
C1C C2C 1.478(15) . ?
O2 C7 1.208(5) . ?
O2C C2C 1.391(13) . ?
O2C C3C 1.489(16) . ?
N2 C26 1.308(5) . ?
N2 C25 1.366(5) . ?
C2 C3 1.397(5) . ?
O3 C17 1.350(4) . ?
O3 C18 1.405(4) . ?
N3 C36 1.333(6) . ?
N3 C35 1.364(5) . ?
C3 C4 1.377(4) . ?
C3 C17 1.482(5) . ?
C3C C4C 1.502(15) . ?
O4 C17 1.187(4) . ?
N4 O9 1.212(10) . ?
N4 O7 1.220(11) . ?
N4 O8 1.229(9) . ?
N4' O8' 1.240(10) . ?
N4' O9' 1.242(10) . ?
N4' O7' 1.36(3) . ?
N5 O12 1.208(9) . ?
N5 O11 1.261(10) . ?
N5 O10 1.315(15) . ?
N5' O11' 1.237(10) . ?
N5' O12' 1.240(10) . ?
N5' O10' 1.252(10) . ?
C4 C5 1.381(5) . ?
O5 C27 1.337(5) . ?
O5 C28 1.412(4) . ?
C5 C6 1.383(6) . ?
C5 C27 1.494(5) . ?
O6 C27 1.212(5) . ?
C8 C9 1.349(6) . ?
C8 C13 1.422(6) . ?
C9 C10 1.407(7) . ?
C10 C11 1.340(7) . ?
C11 C12 1.411(6) . ?
C12 C16 1.393(6) . ?
C12 C13 1.416(5) . ?
C13 C14 1.409(5) . ?
C14 C15 1.345(6) . ?
C18 C19 1.344(5) . ?
C18 C23 1.413(4) . ?
C19 C20 1.416(6) . ?
C20 C21 1.373(5) . ?
C21 C22 1.394(5) . ?
C22 C26 1.406(5) . ?
C22 C23 1.423(4) . ?
C23 C24 1.405(5) . ?
C24 C25 1.351(5) . ?
C28 C29 1.335(6) . ?
C28 C33 1.425(5) . ?
C29 C30 1.408(6) . ?
C30 C31 1.363(6) . ?
C31 C32 1.381(6) . ?
C32 C33 1.399(6) . ?
C32 C36 1.424(5) . ?
C33 C34 1.431(6) . ?
C34 C35 1.353(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
O11' Zn1 N1 153.3(4) . . ?
O11' Zn1 N3 86.6(3) . 2_546 ?
N1 Zn1 N3 86.22(13) . 2_546 ?
N1 Zn1 N2 93.39(11) . 3_666 ?
N3 Zn1 N2 177.19(13) 2_546 3_666 ?
N1 Zn1 O9 150.68(19) . . ?
N3 Zn1 O9 96.35(16) 2_546 . ?
N2 Zn1 O9 85.35(15) 3_666 . ?
N1 Zn1 O10 90.1(3) . . ?
N3 Zn1 O10 92.2(6) 2_546 . ?
N2 Zn1 O10 85.0(6) 3_666 . ?
N1 Zn1 O7 94.2(2) . . ?
N3 Zn1 O7 93.0(3) 2_546 . ?
N2 Zn1 O7 89.8(3) 3_666 . ?
O9 Zn1 O7 56.5(3) . . ?
O11' Zn1 O10' 59.7(5) . . ?
N1 Zn1 O10' 95.2(6) . . ?
N3 Zn1 O10' 94.0(14) 2_546 . ?
N2 Zn1 O10' 83.2(14) 3_666 . ?
N1 Zn1 O7' 85.3(6) . . ?
N3 Zn1 O7' 95.4(9) 2_546 . ?
N2 Zn1 O7' 87.3(9) 3_666 . ?
O11' Zn1 N5' 30.0(3) . . ?
N1 Zn1 N5' 123.7(4) . . ?
N3 Zn1 N5' 85.8(4) 2_546 . ?
N2 Zn1 N5' 92.1(4) 3_666 . ?
O10' Zn1 N5' 30.3(3) . . ?
C7 O1 C8 115.5(3) . . ?
C4A O1A C1A 111.1(11) . . ?
C3A O2A C2A 112.5(9) . . ?
C2A C1A O1A 117.9(12) . . ?
C1A C2A O2A 106.3(12) . . ?
O2A C3A C4A 110.0(11) . . ?
O1A C4A C3A 108.4(11) . . ?
C5A O3A C8A 122(5) . . ?
C6A O4A C7A 98(3) . . ?
O3A C5A C6A 99(3) . . ?
O4A C6A C5A 123(5) . . ?
O4A C7A C8A 122(5) . . ?
O3A C8A C7A 99(3) . . ?
C1B O1B C4B 101(2) . . ?
C2B O2B C3B 116(2) . . ?
O1B C1B C2B 126(2) . . ?
O2B C2B C1B 108(2) . . ?
O2B C3B C4B 112(2) . . ?
O1B C4B C3B 118(2) . . ?
C8B O3B C5B 104(2) . . ?
C6B O4B C7B 103(2) . . ?
C6B C5B O3B 109(2) . . ?
C5B C6B O4B 134(3) . . ?
O4B C7B C8B 119(3) . . ?
O3B C8B C7B 113(2) . . ?
C4C O1C C1C 106.8(9) . . ?
O1D C1D C2D 115.6(12) . . ?
C4D O2D C3D 105(4) 3_666 . ?
O2D C3D C4D 110.2(11) . . ?
O2D C4D C3D 105(3) 3_666 . ?
C1E O1E C2E 131(2) . . ?
O2E C3E C4E 113(2) . . ?
O2E C4E C3E 115(2) 3_677 . ?
C16 N1 C15 117.5(3) . . ?
C16 N1 Zn1 124.1(3) . . ?
C15 N1 Zn1 118.2(3) . . ?
C2 C1 C6 120.3(4) . . ?
C2 C1 C7 121.2(3) . . ?
C6 C1 C7 118.4(4) . . ?
C2C C1C O1C 115.6(13) . . ?
C2C O2C C3C 113.4(11) . . ?
C26 N2 C25 117.9(3) . . ?
C26 N2 Zn1 121.3(2) . 3_666 ?
C25 N2 Zn1 120.5(2) . 3_666 ?
C1 C2 C3 120.0(3) . . ?
O2C C2C C1C 106.0(11) . . ?
C17 O3 C18 117.6(3) . . ?
C36 N3 C35 118.0(3) . . ?
C36 N3 Zn1 123.8(3) . 2_556 ?
C35 N3 Zn1 118.1(3) . 2_556 ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C17 119.7(3) . . ?
C2 C3 C17 120.7(3) . . ?
O2C C3C C4C 108.7(12) . . ?
O9 N4 O7 116.4(8) . . ?
O9 N4 O8 124.5(8) . . ?
O7 N4 O8 119.0(9) . . ?
N4 O7 Zn1 92.6(6) . . ?
N4 O9 Zn1 94.3(4) . . ?
O8' N4' O9' 112.7(18) . . ?
O8' N4' O7' 116.2(18) . . ?
O9' N4' O7' 130.7(19) . . ?
N4' O7' Zn1 100.4(15) . . ?
O12 N5 O11 124.2(8) . . ?
O12 N5 O10 117.6(11) . . ?
O11 N5 O10 118.2(13) . . ?
N5 O10 Zn1 113.7(10) . . ?
O11' N5' O12' 119.4(19) . . ?
O11' N5' O10' 120(3) . . ?
O12' N5' O10' 120(3) . . ?
O11' N5' Zn1 54.4(7) . . ?
O12' N5' Zn1 171.7(15) . . ?
O10' N5' Zn1 67(3) . . ?
N5' O10' Zn1 83(2) . . ?
N5' O11' Zn1 95.5(9) . . ?
C3 C4 C5 120.1(3) . . ?
O1C C4C C3C 113.1(11) . . ?
C27 O5 C28 120.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 C27 121.7(4) . . ?
C6 C5 C27 117.5(4) . . ?
C5 C6 C1 119.1(4) . . ?
O2 C7 O1 122.9(4) . . ?
O2 C7 C1 125.5(4) . . ?
O1 C7 C1 111.6(3) . . ?
C9 C8 O1 120.2(4) . . ?
C9 C8 C13 120.5(4) . . ?
O1 C8 C13 119.3(3) . . ?
C8 C9 C10 120.7(5) . . ?
C11 C10 C9 120.6(4) . . ?
C10 C11 C12 120.5(4) . . ?
C16 C12 C11 123.1(4) . . ?
C16 C12 C13 117.4(3) . . ?
C11 C12 C13 119.5(4) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 C8 123.7(4) . . ?
C12 C13 C8 118.0(3) . . ?
C15 C14 C13 119.4(4) . . ?
C14 C15 N1 122.9(4) . . ?
N1 C16 C12 124.5(3) . . ?
O4 C17 O3 123.6(3) . . ?
O4 C17 C3 125.1(3) . . ?
O3 C17 C3 111.3(3) . . ?
C19 C18 O3 119.3(3) . . ?
C19 C18 C23 122.5(3) . . ?
O3 C18 C23 118.0(3) . . ?
C18 C19 C20 119.9(3) . . ?
C21 C20 C19 119.8(4) . . ?
C20 C21 C22 120.6(3) . . ?
C21 C22 C26 123.2(3) . . ?
C21 C22 C23 120.1(3) . . ?
C26 C22 C23 116.6(3) . . ?
C24 C23 C18 125.0(3) . . ?
C24 C23 C22 117.9(3) . . ?
C18 C23 C22 117.1(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 N2 122.9(4) . . ?
N2 C26 C22 124.7(3) . . ?
O6 C27 O5 125.4(4) . . ?
O6 C27 C5 121.8(4) . . ?
O5 C27 C5 112.7(4) . . ?
C29 C28 O5 117.8(3) . . ?
C29 C28 C33 121.4(4) . . ?
O5 C28 C33 120.8(4) . . ?
C28 C29 C30 120.4(4) . . ?
C31 C30 C29 119.4(4) . . ?
C30 C31 C32 121.0(4) . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 C36 122.4(4) . . ?
C33 C32 C36 117.2(4) . . ?
C32 C33 C28 117.3(4) . . ?
C32 C33 C34 118.1(4) . . ?
C28 C33 C34 124.5(4) . . ?
C35 C34 C33 119.8(4) . . ?
C34 C35 N3 122.9(4) . . ?
N3 C36 C32 123.8(4) . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_CoNO3_dioxane_exchange
_database_code_depnum_ccdc_archive 'CCDC 2179331'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H57 Co N5 O21'
_chemical_formula_weight         1170.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0079 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3505 1.1058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.952(4)
_cell_length_b                   12.383(3)
_cell_length_c                   23.012(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.30(3)
_cell_angle_gamma                90
_cell_volume                     5398(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    82705
_cell_measurement_theta_min      0.435
_cell_measurement_theta_max      33.417

_exptl_crystal_description       block
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             2444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.479
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.760
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47857
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.178
_diffrn_reflns_theta_max         33.378
_diffrn_reflns_theta_full        27.129
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14551
_reflns_number_gt                8054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14551
_refine_ls_number_parameters     814
_refine_ls_number_restraints     1457
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.1024
_refine_ls_wR_factor_ref         0.3424
_refine_ls_wR_factor_gt          0.3113
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3692(2) 0.6747(3) 0.64431(19) 0.0548(9) Uani 1 1 d . U . . .
O1A O 0.4011(4) 0.2787(7) 0.6803(4) 0.208(3) Uani 1 1 d . U . . .
O1B O 0.7013(7) 1.0956(10) 0.7469(5) 0.259(4) Uani 1 1 d . U . . .
O1C O 0.2587(4) 0.8274(7) 0.7218(4) 0.196(3) Uani 1 1 d . U . . .
O1D O 0.5031(11) 0.496(2) 0.5586(12) 0.244(4) Uani 0.443(7) 1 d D U P A -1
O2D O 0.6410(11) 0.585(2) 0.6147(12) 0.240(4) Uani 0.443(7) 1 d D U P A -1
C1D C 0.5086(15) 0.609(2) 0.5735(18) 0.242(5) Uani 0.443(7) 1 d D U P A -1
H1DA H 0.477592 0.626517 0.593681 0.290 Uiso 0.443(7) 1 calc R U P A -1
H1DB H 0.492932 0.650433 0.533936 0.290 Uiso 0.443(7) 1 calc R U P A -1
C2D C 0.5834(15) 0.642(3) 0.6180(17) 0.236(5) Uani 0.443(7) 1 d D U P A -1
H2DA H 0.588714 0.718153 0.609986 0.284 Uiso 0.443(7) 1 calc R U P A -1
H2DB H 0.588404 0.637069 0.661746 0.284 Uiso 0.443(7) 1 calc R U P A -1
C3D C 0.6224(15) 0.482(2) 0.5830(17) 0.240(5) Uani 0.443(7) 1 d D U P A -1
H3DA H 0.663802 0.436409 0.600220 0.289 Uiso 0.443(7) 1 calc R U P A -1
H3DB H 0.610344 0.493324 0.537733 0.289 Uiso 0.443(7) 1 calc R U P A -1
C4D C 0.5619(16) 0.423(2) 0.5883(17) 0.238(5) Uani 0.443(7) 1 d D U P A -1
H4DA H 0.552673 0.354351 0.565478 0.286 Uiso 0.443(7) 1 calc R U P A -1
H4DB H 0.571777 0.409191 0.632900 0.286 Uiso 0.443(7) 1 calc R U P A -1
O3D O 0.5653(12) 0.5245(18) 0.5344(9) 0.242(4) Uani 0.557(7) 1 d D U P A -2
O4D O 0.5331(11) 0.5561(17) 0.6407(9) 0.240(4) Uani 0.557(7) 1 d D U P A -2
C5D C 0.5826(19) 0.6234(18) 0.5701(12) 0.239(4) Uani 0.557(7) 1 d D U P A -2
H5DA H 0.551529 0.678329 0.542206 0.287 Uiso 0.557(7) 1 calc R U P A -2
H5DB H 0.630074 0.642392 0.576482 0.287 Uiso 0.557(7) 1 calc R U P A -2
C6D C 0.5804(16) 0.635(2) 0.6342(12) 0.235(5) Uani 0.557(7) 1 d D U P A -2
H6DA H 0.627414 0.625472 0.668366 0.282 Uiso 0.557(7) 1 calc R U P A -2
H6DB H 0.564440 0.707318 0.638084 0.282 Uiso 0.557(7) 1 calc R U P A -2
C7D C 0.5747(16) 0.447(2) 0.6427(11) 0.245(5) Uani 0.557(7) 1 d D U P A -2
H7DA H 0.625166 0.454170 0.668281 0.295 Uiso 0.557(7) 1 calc R U P A -2
H7DB H 0.557196 0.386210 0.658540 0.295 Uiso 0.557(7) 1 calc R U P A -2
C8D C 0.5563(17) 0.4356(19) 0.5717(11) 0.242(5) Uani 0.557(7) 1 d D U P A -2
H8DA H 0.583540 0.375393 0.567413 0.290 Uiso 0.557(7) 1 calc R U P A -2
H8DB H 0.507051 0.414269 0.550715 0.290 Uiso 0.557(7) 1 calc R U P A -2
O1E O 0.5171(9) 0.9979(17) 0.9465(6) 0.198(5) Uani 0.476(10) 1 d D U P B 3
C1E C 0.5672(16) 1.010(3) 1.0229(17) 0.183(5) Uani 0.476(10) 1 d . U P B 3
H1E1 H 0.580778 0.938301 1.041120 0.219 Uiso 0.476(10) 1 calc R U P B 3
H1E2 H 0.609950 1.047751 1.028367 0.219 Uiso 0.476(10) 1 calc R U P B 3
C2E C 0.5414(11) 1.055(2) 1.0516(14) 0.178(5) Uani 0.476(10) 1 d . U P B 3
H2E1 H 0.526461 1.126219 1.032552 0.213 Uiso 0.476(10) 1 calc R U P B 3
H2E2 H 0.576784 1.066046 1.095313 0.213 Uiso 0.476(10) 1 calc R U P B 3
O2E O 0.5367(9) 0.9413(14) 1.0557(10) 0.193(5) Uani 0.524(10) 1 d . U P B 4
C3E C 0.5654(14) 0.955(2) 1.0074(15) 0.181(5) Uani 0.524(10) 1 d . U P B 4
H3EA H 0.549229 0.897103 0.975994 0.218 Uiso 0.524(10) 1 calc R U P B 4
H3EB H 0.616633 0.954227 1.028088 0.218 Uiso 0.524(10) 1 calc R U P B 4
C4E C 0.5352(12) 1.076(2) 0.9717(15) 0.183(5) Uani 0.524(10) 1 d . U P B 4
H4EA H 0.548659 1.133855 1.002951 0.220 Uiso 0.524(10) 1 calc R U P B 4
H4EB H 0.552211 1.091545 0.939500 0.220 Uiso 0.524(10) 1 calc R U P B 4
C1A C 0.4595(6) 0.3426(10) 0.7156(7) 0.209(4) Uani 1 1 d D U . . .
H1A1 H 0.451450 0.381666 0.748453 0.251 Uiso 1 1 calc R U . . .
H1A2 H 0.466492 0.394955 0.687542 0.251 Uiso 1 1 calc R U . . .
C1B C 0.7559(9) 1.1194(14) 0.7189(7) 0.220(4) Uani 1 1 d . U . . .
H1B1 H 0.801958 1.127868 0.754633 0.264 Uiso 1 1 calc R U . . .
H1B2 H 0.758183 1.056495 0.694765 0.264 Uiso 1 1 calc R U . . .
C1C C 0.3154(3) 0.8151(5) 0.7764(3) 0.0894(15) Uani 1 1 d D U . . .
H1C1 H 0.346879 0.765192 0.769070 0.107 Uiso 1 1 calc R U . . .
H1C2 H 0.301081 0.781496 0.807044 0.107 Uiso 1 1 calc R U . . .
C23 C 0.57495(18) 0.9848(3) 0.58875(16) 0.0441(7) Uani 1 1 d . U . . .
C24 C 0.6121(2) 0.8873(3) 0.6031(2) 0.0541(9) Uani 1 1 d . U . . .
H24 H 0.596287 0.829981 0.619596 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6710(2) 0.8754(3) 0.5931(2) 0.0590(9) Uani 1 1 d . U . . .
H25 H 0.695492 0.810355 0.604477 0.071 Uiso 1 1 calc R U . . .
C26 C 0.66252(19) 1.0475(3) 0.55454(19) 0.0504(8) Uani 1 1 d . U . . .
H26 H 0.680123 1.102338 0.537894 0.060 Uiso 1 1 calc R U . . .
C27 C 0.4599(2) 0.6408(3) 0.82213(19) 0.0553(9) Uani 1 1 d . U . . .
C28 C 0.5080(2) 0.6825(3) 0.93248(19) 0.0523(8) Uani 1 1 d . U . . .
C29 C 0.5782(2) 0.6806(4) 0.9740(2) 0.0610(10) Uani 1 1 d . U . . .
H29 H 0.611951 0.696925 0.959143 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5991(2) 0.6542(4) 1.0382(2) 0.0654(11) Uani 1 1 d . U . . .
H30 H 0.646885 0.652829 1.065935 0.078 Uiso 1 1 calc R U . . .
C31 C 0.5511(2) 0.6306(4) 1.0611(2) 0.0598(10) Uani 1 1 d . U . . .
H31 H 0.566145 0.613659 1.104314 0.072 Uiso 1 1 calc R U . . .
C32 C 0.47882(19) 0.6315(3) 1.01990(19) 0.0510(8) Uani 1 1 d . U . . .
C33 C 0.4558(2) 0.6596(3) 0.95433(18) 0.0495(8) Uani 1 1 d . U . . .
C34 C 0.3835(2) 0.6599(4) 0.9190(2) 0.0608(10) Uani 1 1 d D U . . .
H34 H 0.366390 0.678183 0.875774 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3368(2) 0.6367(3) 0.9409(2) 0.0553(9) Uani 1 1 d . U . . .
H35 H 0.288952 0.641139 0.913595 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4266(2) 0.6044(3) 1.04111(19) 0.0523(8) Uani 1 1 d . U . . .
H36 H 0.441542 0.584156 1.083847 0.063 Uiso 1 1 calc R U . . .
C2 C 0.40923(19) 0.7543(3) 0.63332(18) 0.0499(8) Uani 1 1 d . U . . .
H2 H 0.399148 0.775420 0.591511 0.060 Uiso 1 1 calc R U . . .
O2A O 0.5145(5) 0.2098(8) 0.7929(4) 0.205(3) Uani 1 1 d . U . . .
O2B O 0.7424(6) 1.2832(11) 0.7113(6) 0.261(4) Uani 1 1 d D U . . .
O2C O 0.3119(4) 0.9892(7) 0.8097(4) 0.194(3) Uani 1 1 d . U . . .
N2 N 0.69593(16) 0.9545(3) 0.56728(17) 0.0527(7) Uani 1 1 d . U . . .
C2A C 0.5239(6) 0.2734(10) 0.7466(7) 0.214(4) Uani 1 1 d D U . . .
H2A1 H 0.529435 0.227873 0.714725 0.257 Uiso 1 1 calc R U . . .
H2A2 H 0.565745 0.318093 0.766744 0.257 Uiso 1 1 calc R U . . .
C2B C 0.7429(8) 1.2123(13) 0.6780(6) 0.203(3) Uani 1 1 d . U . . .
H2B1 H 0.780145 1.221799 0.664019 0.243 Uiso 1 1 calc R U . . .
H2B2 H 0.697974 1.206366 0.640578 0.243 Uiso 1 1 calc R U . . .
C2C C 0.3539(5) 0.9098(7) 0.8048(5) 0.157(3) Uani 1 1 d D U . . .
H2C1 H 0.389946 0.892529 0.847332 0.188 Uiso 1 1 calc R U . . .
H2C2 H 0.377442 0.935473 0.779180 0.188 Uiso 1 1 calc R U . . .
O3 O 0.48043(13) 0.9190(2) 0.61263(11) 0.0491(6) Uani 1 1 d . U . . .
N3 N 0.35772(16) 0.6059(3) 1.00391(16) 0.0520(7) Uani 1 1 d . U . . .
C3A C 0.4571(6) 0.1456(11) 0.7605(7) 0.203(4) Uani 1 1 d . U . . .
H3AA H 0.449502 0.098362 0.790557 0.243 Uiso 1 1 calc R U . . .
H3AB H 0.465720 0.100850 0.729951 0.243 Uiso 1 1 calc R U . . .
C3B C 0.6897(8) 1.2936(12) 0.7366(7) 0.234(4) Uani 1 1 d D U . . .
H3B1 H 0.693453 1.362536 0.757901 0.281 Uiso 1 1 calc R U . . .
H3B2 H 0.642164 1.285242 0.703056 0.281 Uiso 1 1 calc R U . . .
C3C C 0.2551(5) 1.0134(7) 0.7525(5) 0.150(3) Uani 1 1 d D U . . .
H3C1 H 0.272176 1.048245 0.724065 0.179 Uiso 1 1 calc R U . . .
H3C2 H 0.224818 1.064392 0.760775 0.179 Uiso 1 1 calc R U . . .
O4 O 0.55309(17) 0.9403(3) 0.71745(14) 0.0697(9) Uani 1 1 d . U . . .
C3 C 0.46485(17) 0.8028(3) 0.68529(16) 0.0469(8) Uani 1 1 d . U . . .
N4 N 0.1366(2) -0.0244(4) 0.3578(3) 0.0798(11) Uani 1 1 d . U . . .
O7 O 0.14565(17) 0.0792(3) 0.36285(16) 0.0688(8) Uani 1 1 d . U . . .
O8 O 0.0976(2) -0.0659(4) 0.3082(3) 0.130(2) Uani 1 1 d . U . . .
O9 O 0.1727(2) -0.0752(3) 0.4096(2) 0.0884(11) Uani 1 1 d . U . . .
C4A C 0.3920(7) 0.2138(12) 0.7252(7) 0.213(4) Uani 1 1 d . U . . .
H4AA H 0.351320 0.167282 0.703668 0.255 Uiso 1 1 calc R U . . .
H4AB H 0.383216 0.258486 0.755610 0.255 Uiso 1 1 calc R U . . .
C4B C 0.7089(8) 1.2044(12) 0.7822(6) 0.211(4) Uani 1 1 d D U . . .
H4B1 H 0.678546 1.204588 0.804347 0.253 Uiso 1 1 calc R U . . .
H4B2 H 0.757245 1.213360 0.813999 0.253 Uiso 1 1 calc R U . . .
C4C C 0.2140(5) 0.9202(8) 0.7204(6) 0.187(4) Uani 1 1 d D U . . .
H4CA H 0.183769 0.938582 0.676116 0.225 Uiso 1 1 calc R U . . .
H4CB H 0.183900 0.899931 0.741067 0.225 Uiso 1 1 calc R U . . .
O5 O 0.48897(14) 0.7159(2) 0.86929(12) 0.0549(6) Uani 1 1 d . U . . .
C4 C 0.48012(18) 0.7691(3) 0.74752(17) 0.0490(8) Uani 1 1 d . U . . .
H4 H 0.515629 0.803135 0.782413 0.059 Uiso 1 1 calc R U . . .
N5 N 0.2999(3) -0.0294(4) 0.5796(3) 0.0815(12) Uani 1 1 d . U . . .
O6 O 0.4482(2) 0.5482(3) 0.83215(16) 0.0746(9) Uani 1 1 d . U . . .
C5 C 0.4419(2) 0.6840(3) 0.75758(18) 0.0522(8) Uani 1 1 d . U . . .
C6 C 0.3855(2) 0.6400(3) 0.7063(2) 0.0564(9) Uani 1 1 d . U . . .
H6 H 0.358195 0.586816 0.713254 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3070(2) 0.6272(4) 0.5902(2) 0.0629(10) Uani 1 1 d . U . . .
C8 C 0.2589(2) 0.5859(3) 0.4807(2) 0.0541(9) Uani 1 1 d . U . . .
C9 C 0.2150(2) 0.6487(4) 0.4327(2) 0.0661(11) Uani 1 1 d . U . . .
H9 H 0.219651 0.723398 0.436062 0.079 Uiso 1 1 calc R U . . .
O10 O 0.30040(18) 0.0630(3) 0.55511(18) 0.0731(9) Uani 1 1 d . U . . .
C10 C 0.1622(3) 0.6023(4) 0.3774(3) 0.0769(13) Uani 1 1 d . U . . .
H10 H 0.133229 0.646002 0.343557 0.092 Uiso 1 1 calc R U . . .
O11 O 0.2646(3) -0.1018(4) 0.5477(3) 0.1190(16) Uani 1 1 d . U . . .
Co1 Co 0.22071(3) 0.07665(4) 0.46156(3) 0.0507(2) Uani 1 1 d . . . . .
O1 O 0.31342(14) 0.6332(2) 0.53426(13) 0.0568(6) Uani 1 1 d . U . . .
C11 C 0.1534(2) 0.4924(4) 0.3734(2) 0.0699(12) Uani 1 1 d . U . . .
H11 H 0.117134 0.461841 0.337568 0.084 Uiso 1 1 calc R U . . .
O12 O 0.3407(3) -0.0385(4) 0.6377(2) 0.1275(18) Uani 1 1 d . U . . .
C12 C 0.1988(2) 0.4263(3) 0.42317(19) 0.0536(9) Uani 1 1 d . U . . .
C13 C 0.25390(19) 0.4720(3) 0.47824(18) 0.0519(8) Uani 1 1 d . U . . .
C14 C 0.3001(2) 0.4014(3) 0.5254(2) 0.0601(10) Uani 1 1 d . U . . .
H14 H 0.336999 0.428797 0.562004 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2905(2) 0.2930(3) 0.5173(2) 0.0622(10) Uani 1 1 d . U . . .
H15 H 0.322109 0.247751 0.548687 0.075 Uiso 1 1 calc R U . . .
C16 C 0.1931(2) 0.3121(3) 0.4212(2) 0.0569(9) Uani 1 1 d . U . . .
H16 H 0.155862 0.281292 0.386294 0.068 Uiso 1 1 calc R U . . .
C17 C 0.50437(19) 0.8937(3) 0.67592(17) 0.0491(8) Uani 1 1 d . U . . .
C18 C 0.51265(17) 1.0061(3) 0.59543(16) 0.0448(7) Uani 1 1 d . U . . .
C19 C 0.4799(2) 1.1024(3) 0.5815(2) 0.0553(9) Uani 1 1 d . U . . .
H19 H 0.438686 1.113157 0.586607 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5084(2) 1.1868(3) 0.5590(2) 0.0600(10) Uani 1 1 d . U . . .
H20 H 0.486327 1.253949 0.550176 0.072 Uiso 1 1 calc R U . . .
C21 C 0.5676(2) 1.1711(3) 0.5502(2) 0.0548(9) Uani 1 1 d . U . . .
H21 H 0.585775 1.227108 0.534857 0.066 Uiso 1 1 calc R U . . .
C22 C 0.60185(18) 1.0699(3) 0.56432(17) 0.0444(7) Uani 1 1 d . U . . .
N1 N 0.23661(16) 0.2471(2) 0.46522(15) 0.0489(7) Uani 1 1 d . U . . .
O2 O 0.2567(2) 0.5894(3) 0.59485(17) 0.0911(12) 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
C1 C6 1.385(6) . ?
C1 C2 1.386(5) . ?
C1 C7 1.486(6) . ?
O1A C4A 1.384(14) . ?
O1A C1A 1.390(13) . ?
O1B C4B 1.546(15) . ?
O1B C1B 1.561(15) . ?
O1C C1C 1.317(8) . ?
O1C C4C 1.475(11) . ?
O1D C1D 1.432(10) . ?
O1D C4D 1.450(10) . ?
O2D C2D 1.429(10) . ?
O2D C3D 1.435(10) . ?
C1D C2D 1.518(10) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C3D C4D 1.518(10) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
O3D C5D 1.432(10) . ?
O3D C8D 1.458(10) . ?
O4D C6D 1.446(10) . ?
O4D C7D 1.60(3) . ?
C5D C6D 1.504(10) . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C7D C8D 1.514(10) . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C8D H8DA 0.9700 . ?
C8D H8DB 0.9700 . ?
O1E C2E 1.409(10) 3_677 ?
O1E C1E 1.62(4) . ?
C1E C2E 1.16(3) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
O2E C4E 1.38(3) 3_677 ?
O2E C3E 1.48(3) . ?
C3E C4E 1.69(4) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C4E H4EA 0.9700 . ?
C4E H4EB 0.9700 . ?
C1A C2A 1.497(9) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1B C2B 1.437(18) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C1C C2C 1.416(8) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C23 C24 1.398(5) . ?
C23 C18 1.403(5) . ?
C23 C22 1.420(5) . ?
C24 C25 1.357(5) . ?
C24 H24 0.9300 . ?
C25 N2 1.360(5) . ?
C25 H25 0.9300 . ?
C26 N2 1.314(5) . ?
C26 C22 1.410(5) . ?
C26 H26 0.9300 . ?
C27 O6 1.215(5) . ?
C27 O5 1.359(5) . ?
C27 C5 1.469(5) . ?
C28 C29 1.369(6) . ?
C28 O5 1.396(4) . ?
C28 C33 1.414(5) . ?
C29 C30 1.389(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.350(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.402(5) . ?
C31 H31 0.9300 . ?
C32 C36 1.416(5) . ?
C32 C33 1.417(5) . ?
C33 C34 1.380(5) . ?
C34 C35 1.310(6) . ?
C34 H34 0.9300 . ?
C35 N3 1.377(5) . ?
C35 H35 0.9300 . ?
C36 N3 1.327(5) . ?
C36 H36 0.9300 . ?
C2 C3 1.399(5) . ?
C2 H2 0.9300 . ?
O2A C3A 1.367(13) . ?
O2A C2A 1.406(15) . ?
O2B C2B 1.169(15) . ?
O2B C3B 1.458(8) . ?
O2C C2C 1.356(10) . ?
O2C C3C 1.379(10) . ?
N2 Co1 2.152(3) 3_666 ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
O3 C17 1.359(4) . ?
O3 C18 1.415(4) . ?
N3 Co1 2.140(3) 2_556 ?
C3A C4A 1.512(15) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3B C4B 1.456(9) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C3C C4C 1.441(8) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
O4 C17 1.206(5) . ?
C3 C4 1.391(5) . ?
C3 C17 1.467(5) . ?
N4 O8 1.200(6) . ?
N4 O9 1.273(6) . ?
N4 O7 1.294(5) . ?
O7 Co1 2.140(3) . ?
O9 Co1 2.224(4) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4 C5 1.401(5) . ?
C4 H4 0.9300 . ?
N5 O11 1.194(7) . ?
N5 O12 1.247(6) . ?
N5 O10 1.277(5) . ?
C5 C6 1.377(6) . ?
C6 H6 0.9300 . ?
C7 O2 1.197(5) . ?
C7 O1 1.353(5) . ?
C8 C9 1.343(6) . ?
C8 O1 1.401(5) . ?
C8 C13 1.413(5) . ?
C9 C10 1.403(7) . ?
C9 H9 0.9300 . ?
O10 Co1 2.093(4) . ?
C10 C11 1.370(7) . ?
C10 H10 0.9300 . ?
Co1 N1 2.133(3) . ?
C11 C12 1.399(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.417(5) . ?
C12 C16 1.418(6) . ?
C13 C14 1.409(6) . ?
C14 C15 1.357(6) . ?
C14 H14 0.9300 . ?
C15 N1 1.371(5) . ?
C15 H15 0.9300 . ?
C16 N1 1.310(5) . ?
C16 H16 0.9300 . ?
C18 C19 1.345(5) . ?
C19 C20 1.406(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.355(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(5) . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 120.4(4) . . ?
C6 C1 C7 118.8(4) . . ?
C2 C1 C7 120.8(4) . . ?
C4A O1A C1A 105.2(10) . . ?
C4B O1B C1B 97.1(10) . . ?
C1C O1C C4C 114.6(7) . . ?
C1D O1D C4D 122(3) . . ?
C2D O2D C3D 115(3) . . ?
O1D C1D C2D 112(2) . . ?
O1D C1D H1DA 109.1 . . ?
C2D C1D H1DA 109.1 . . ?
O1D C1D H1DB 109.1 . . ?
C2D C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.9 . . ?
O2D C2D C1D 119(3) . . ?
O2D C2D H2DA 107.6 . . ?
C1D C2D H2DA 107.6 . . ?
O2D C2D H2DB 107.6 . . ?
C1D C2D H2DB 107.6 . . ?
H2DA C2D H2DB 107.0 . . ?
O2D C3D C4D 117(3) . . ?
O2D C3D H3DA 108.2 . . ?
C4D C3D H3DA 108.2 . . ?
O2D C3D H3DB 108.2 . . ?
C4D C3D H3DB 108.2 . . ?
H3DA C3D H3DB 107.3 . . ?
O1D C4D C3D 103(2) . . ?
O1D C4D H4DA 111.2 . . ?
C3D C4D H4DA 111.2 . . ?
O1D C4D H4DB 111.2 . . ?
C3D C4D H4DB 111.2 . . ?
H4DA C4D H4DB 109.1 . . ?
C5D O3D C8D 112(2) . . ?
C6D O4D C7D 100.8(19) . . ?
O3D C5D C6D 123(2) . . ?
O3D C5D H5DA 106.7 . . ?
C6D C5D H5DA 106.7 . . ?
O3D C5D H5DB 106.7 . . ?
C6D C5D H5DB 106.7 . . ?
H5DA C5D H5DB 106.6 . . ?
O4D C6D C5D 110(2) . . ?
O4D C6D H6DA 109.6 . . ?
C5D C6D H6DA 109.6 . . ?
O4D C6D H6DB 109.6 . . ?
C5D C6D H6DB 109.6 . . ?
H6DA C6D H6DB 108.1 . . ?
C8D C7D O4D 99(2) . . ?
C8D C7D H7DA 111.9 . . ?
O4D C7D H7DA 111.9 . . ?
C8D C7D H7DB 111.9 . . ?
O4D C7D H7DB 111.9 . . ?
H7DA C7D H7DB 109.6 . . ?
O3D C8D C7D 122(2) . . ?
O3D C8D H8DA 106.8 . . ?
C7D C8D H8DA 106.8 . . ?
O3D C8D H8DB 106.8 . . ?
C7D C8D H8DB 106.8 . . ?
H8DA C8D H8DB 106.7 . . ?
C2E O1E C1E 100.3(18) 3_677 . ?
C2E C1E O1E 115(3) . . ?
C2E C1E H1E1 108.6 . . ?
O1E C1E H1E1 108.6 . . ?
C2E C1E H1E2 108.6 . . ?
O1E C1E H1E2 108.6 . . ?
H1E1 C1E H1E2 107.6 . . ?
C1E C2E H2E1 108.7 . . ?
O1E C2E H2E1 108.7 3_677 . ?
C1E C2E H2E2 108.7 . . ?
O1E C2E H2E2 108.7 3_677 . ?
H2E1 C2E H2E2 107.6 . . ?
C4E O2E C3E 113(2) 3_677 . ?
O2E C3E C4E 106.1(19) . . ?
O2E C3E H3EA 110.5 . . ?
C4E C3E H3EA 110.5 . . ?
O2E C3E H3EB 110.5 . . ?
C4E C3E H3EB 110.5 . . ?
H3EA C3E H3EB 108.7 . . ?
O2E C4E C3E 101(2) 3_677 . ?
O2E C4E H4EA 111.5 3_677 . ?
C3E C4E H4EA 111.5 . . ?
O2E C4E H4EB 111.5 3_677 . ?
C3E C4E H4EB 111.5 . . ?
H4EA C4E H4EB 109.3 . . ?
O1A C1A C2A 110.0(10) . . ?
O1A C1A H1A1 109.7 . . ?
C2A C1A H1A1 109.7 . . ?
O1A C1A H1A2 109.7 . . ?
C2A C1A H1A2 109.7 . . ?
H1A1 C1A H1A2 108.2 . . ?
C2B C1B O1B 117.1(13) . . ?
C2B C1B H1B1 108.0 . . ?
O1B C1B H1B1 108.0 . . ?
C2B C1B H1B2 108.0 . . ?
O1B C1B H1B2 108.0 . . ?
H1B1 C1B H1B2 107.3 . . ?
O1C C1C C2C 116.6(7) . . ?
O1C C1C H1C1 108.1 . . ?
C2C C1C H1C1 108.1 . . ?
O1C C1C H1C2 108.1 . . ?
C2C C1C H1C2 108.1 . . ?
H1C1 C1C H1C2 107.3 . . ?
C24 C23 C18 125.9(3) . . ?
C24 C23 C22 117.4(3) . . ?
C18 C23 C22 116.7(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 N2 122.9(4) . . ?
C24 C25 H25 118.6 . . ?
N2 C25 H25 118.6 . . ?
N2 C26 C22 124.6(3) . . ?
N2 C26 H26 117.7 . . ?
C22 C26 H26 117.7 . . ?
O6 C27 O5 123.5(4) . . ?
O6 C27 C5 123.4(4) . . ?
O5 C27 C5 113.1(3) . . ?
C29 C28 O5 118.4(3) . . ?
C29 C28 C33 120.8(4) . . ?
O5 C28 C33 120.6(3) . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C36 122.4(4) . . ?
C31 C32 C33 119.9(3) . . ?
C36 C32 C33 117.7(3) . . ?
C34 C33 C28 127.7(4) . . ?
C34 C33 C32 114.6(3) . . ?
C28 C33 C32 117.7(3) . . ?
C35 C34 C33 125.9(4) . . ?
C35 C34 H34 117.1 . . ?
C33 C34 H34 117.1 . . ?
C34 C35 N3 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
N3 C35 H35 119.6 . . ?
N3 C36 C32 124.2(4) . . ?
N3 C36 H36 117.9 . . ?
C32 C36 H36 117.9 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C3A O2A C2A 106.7(10) . . ?
C2B O2B C3B 123.3(14) . . ?
C2C O2C C3C 113.9(8) . . ?
C26 N2 C25 117.5(3) . . ?
C26 N2 Co1 120.9(2) . 3_666 ?
C25 N2 Co1 121.3(3) . 3_666 ?
O2A C2A C1A 106.9(12) . . ?
O2A C2A H2A1 110.3 . . ?
C1A C2A H2A1 110.3 . . ?
O2A C2A H2A2 110.3 . . ?
C1A C2A H2A2 110.3 . . ?
H2A1 C2A H2A2 108.6 . . ?
O2B C2B C1B 103.0(12) . . ?
O2B C2B H2B1 111.2 . . ?
C1B C2B H2B1 111.2 . . ?
O2B C2B H2B2 111.2 . . ?
C1B C2B H2B2 111.2 . . ?
H2B1 C2B H2B2 109.1 . . ?
O2C C2C C1C 112.1(8) . . ?
O2C C2C H2C1 109.2 . . ?
C1C C2C H2C1 109.2 . . ?
O2C C2C H2C2 109.2 . . ?
C1C C2C H2C2 109.2 . . ?
H2C1 C2C H2C2 107.9 . . ?
C17 O3 C18 118.3(3) . . ?
C36 N3 C35 116.9(3) . . ?
C36 N3 Co1 123.7(3) . 2_556 ?
C35 N3 Co1 119.2(2) . 2_556 ?
O2A C3A C4A 110.5(11) . . ?
O2A C3A H3AA 109.6 . . ?
C4A C3A H3AA 109.6 . . ?
O2A C3A H3AB 109.6 . . ?
C4A C3A H3AB 109.6 . . ?
H3AA C3A H3AB 108.1 . . ?
C4B C3B O2B 101.4(10) . . ?
C4B C3B H3B1 111.5 . . ?
O2B C3B H3B1 111.5 . . ?
C4B C3B H3B2 111.5 . . ?
O2B C3B H3B2 111.5 . . ?
H3B1 C3B H3B2 109.3 . . ?
O2C C3C C4C 113.4(8) . . ?
O2C C3C H3C1 108.9 . . ?
C4C C3C H3C1 108.9 . . ?
O2C C3C H3C2 108.9 . . ?
C4C C3C H3C2 108.9 . . ?
H3C1 C3C H3C2 107.7 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C17 119.0(3) . . ?
C2 C3 C17 121.3(3) . . ?
O8 N4 O9 124.8(6) . . ?
O8 N4 O7 121.7(6) . . ?
O9 N4 O7 113.5(4) . . ?
N4 O7 Co1 95.4(3) . . ?
N4 O9 Co1 92.1(3) . . ?
O1A C4A C3A 110.1(12) . . ?
O1A C4A H4AA 109.6 . . ?
C3A C4A H4AA 109.6 . . ?
O1A C4A H4AB 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
H4AA C4A H4AB 108.2 . . ?
C3B C4B O1B 110.4(11) . . ?
C3B C4B H4B1 109.6 . . ?
O1B C4B H4B1 109.6 . . ?
C3B C4B H4B2 109.6 . . ?
O1B C4B H4B2 109.6 . . ?
H4B1 C4B H4B2 108.1 . . ?
C3C C4C O1C 112.2(8) . . ?
C3C C4C H4CA 109.2 . . ?
O1C C4C H4CA 109.2 . . ?
C3C C4C H4CB 109.2 . . ?
O1C C4C H4CB 109.2 . . ?
H4CA C4C H4CB 107.9 . . ?
C27 O5 C28 117.4(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O11 N5 O12 123.4(6) . . ?
O11 N5 O10 121.5(6) . . ?
O12 N5 O10 115.0(6) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C27 118.5(3) . . ?
C4 C5 C27 121.6(4) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C1 124.8(4) . . ?
O1 C7 C1 111.5(3) . . ?
C9 C8 O1 119.7(4) . . ?
C9 C8 C13 122.1(4) . . ?
O1 C8 C13 118.1(3) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N5 O10 Co1 111.9(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O10 Co1 N1 89.83(13) . . ?
O10 Co1 N3 91.92(13) . 2_546 ?
N1 Co1 N3 87.09(12) . 2_546 ?
O10 Co1 O7 173.93(12) . . ?
N1 Co1 O7 93.38(12) . . ?
N3 Co1 O7 93.38(13) 2_546 . ?
O10 Co1 N2 84.65(13) . 3_666 ?
N1 Co1 N2 93.20(12) . 3_666 ?
N3 Co1 N2 176.55(13) 2_546 3_666 ?
O7 Co1 N2 90.03(13) . 3_666 ?
O10 Co1 O9 117.59(17) . . ?
N1 Co1 O9 152.23(16) . . ?
N3 Co1 O9 95.74(13) 2_546 . ?
O7 Co1 O9 58.91(16) . . ?
N2 Co1 O9 85.60(13) 3_666 . ?
C7 O1 C8 115.9(3) . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 C16 122.6(4) . . ?
C13 C12 C16 116.9(3) . . ?
C14 C13 C8 125.0(4) . . ?
C14 C13 C12 118.0(4) . . ?
C8 C13 C12 116.9(4) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 N1 123.3(4) . . ?
C14 C15 H15 118.4 . . ?
N1 C15 H15 118.4 . . ?
N1 C16 C12 124.6(4) . . ?
N1 C16 H16 117.7 . . ?
C12 C16 H16 117.7 . . ?
O4 C17 O3 122.6(3) . . ?
O4 C17 C3 126.2(3) . . ?
O3 C17 C3 111.2(3) . . ?
C19 C18 C23 122.9(3) . . ?
C19 C18 O3 119.1(3) . . ?
C23 C18 O3 117.7(3) . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C26 122.9(3) . . ?
C21 C22 C23 120.1(3) . . ?
C26 C22 C23 117.0(3) . . ?
C16 N1 C15 117.5(3) . . ?
C16 N1 Co1 122.2(3) . . ?
C15 N1 Co1 120.1(3) . . ?

_refine_diff_density_max         1.446
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_CuNO3_dioxane_exchange
_database_code_depnum_ccdc_archive 'CCDC 2179332'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H53 Cu N5 O20'
_chemical_formula_weight         1131.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0079 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2977 1.4315 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.698(4)
_cell_length_b                   12.339(3)
_cell_length_c                   22.916(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.74(3)
_cell_angle_gamma                90
_cell_volume                     5316(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    79760
_cell_measurement_theta_min      0.435
_cell_measurement_theta_max      33.417

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_F_000             2356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.588
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.760
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45296
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.192
_diffrn_reflns_theta_max         33.311
_diffrn_reflns_theta_full        27.129
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             13355
_reflns_number_gt                6332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1729P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13355
_refine_ls_number_parameters     851
_refine_ls_number_restraints     924
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2694
_refine_ls_wR_factor_gt          0.2355
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.27724(3) 0.42148(4) 0.53428(3) 0.04588(19) Uani 1 1 d . U . . .
O1 O 0.48978(16) 0.2857(2) 0.36963(13) 0.0525(7) Uani 1 1 d . U . . .
O1A O 0.5788(5) 0.2899(8) 0.8238(4) 0.202(3) Uani 1 1 d . U . . .
O1B O 0.3185(3) 0.1953(5) 0.2845(2) 0.1179(16) Uani 1 1 d . U . . .
O1C O 0.7504(12) -0.0819(16) 0.2046(11) 0.216(4) Uani 0.409(7) 1 d D U P A 1
O2C O 0.7123(10) -0.2128(17) 0.2848(9) 0.194(4) Uani 0.409(7) 1 d D U P A 1
C1C C 0.8089(13) -0.103(2) 0.2665(11) 0.208(4) Uani 0.409(7) 1 d D U P A 1
H1CA H 0.829046 -0.034338 0.286911 0.249 Uiso 0.409(7) 1 calc R U P A 1
H1CB H 0.845744 -0.142892 0.260267 0.249 Uiso 0.409(7) 1 calc R U P A 1
C2C C 0.7841(13) -0.167(3) 0.3106(9) 0.197(4) Uani 0.409(7) 1 d D U P A 1
H2CA H 0.817126 -0.227121 0.328276 0.237 Uiso 0.409(7) 1 calc R U P A 1
H2CB H 0.789045 -0.120798 0.346283 0.237 Uiso 0.409(7) 1 calc R U P A 1
C3C C 0.7000(14) -0.257(2) 0.2234(11) 0.222(5) Uani 0.409(7) 1 d D U P A 1
H3CA H 0.649910 -0.275411 0.201486 0.266 Uiso 0.409(7) 1 calc R U P A 1
H3CB H 0.726373 -0.324826 0.230544 0.266 Uiso 0.409(7) 1 calc R U P A 1
C4C C 0.7196(17) -0.188(2) 0.1778(8) 0.226(5) Uani 0.409(7) 1 d D U P A 1
H4CA H 0.753445 -0.227049 0.166696 0.271 Uiso 0.409(7) 1 calc R U P A 1
H4CB H 0.677236 -0.175807 0.138497 0.271 Uiso 0.409(7) 1 calc R U P A 1
O3C O 0.7772(9) -0.0631(10) 0.2998(7) 0.222(4) Uani 0.591(7) 1 d D U P A 2
O4C O 0.7441(8) -0.2180(12) 0.1997(7) 0.220(4) Uani 0.591(7) 1 d D U P A 2
C5C C 0.8200(9) -0.1585(16) 0.3177(9) 0.184(4) Uani 0.591(7) 1 d D U P A 2
H5CA H 0.807209 -0.201525 0.346686 0.221 Uiso 0.591(7) 1 calc R U P A 2
H5CB H 0.869680 -0.138348 0.340130 0.221 Uiso 0.591(7) 1 calc R U P A 2
C6C C 0.8092(9) -0.2303(17) 0.2549(8) 0.195(4) Uani 0.591(7) 1 d D U P A 2
H6C1 H 0.847623 -0.213031 0.242787 0.235 Uiso 0.591(7) 1 calc R U P A 2
H6C2 H 0.814107 -0.306057 0.267264 0.235 Uiso 0.591(7) 1 calc R U P A 2
C7C C 0.7194(13) -0.1063(16) 0.1999(10) 0.217(4) Uani 0.591(7) 1 d D U P A 2
H7C1 H 0.676065 -0.094028 0.161448 0.260 Uiso 0.591(7) 1 calc R U P A 2
H7C2 H 0.755109 -0.055795 0.199546 0.260 Uiso 0.591(7) 1 calc R U P A 2
C8C C 0.7055(8) -0.0867(17) 0.2576(9) 0.201(4) Uani 0.591(7) 1 d D U P A 2
H8C1 H 0.673948 -0.025729 0.252241 0.242 Uiso 0.591(7) 1 calc R U P A 2
H8C2 H 0.687505 -0.150500 0.270629 0.242 Uiso 0.591(7) 1 calc R U P A 2
O1D O 0.4272(4) 0.0210(17) 0.4833(9) 0.185(5) Uani 0.526(9) 1 d D U P B 3
C1D C 0.4825(13) 0.008(2) 0.5582(13) 0.169(5) Uani 0.526(9) 1 d . U P B 3
H1DA H 0.504370 0.076928 0.576939 0.203 Uiso 0.526(9) 1 calc R U P B 3
H1DB H 0.460341 -0.023698 0.583875 0.203 Uiso 0.526(9) 1 calc R U P B 3
C2D C 0.5337(10) -0.0665(15) 0.5491(10) 0.147(5) Uani 0.526(9) 1 d . U P B 3
H2DA H 0.567131 -0.091930 0.590945 0.177 Uiso 0.526(9) 1 calc R U P B 3
H2DB H 0.507783 -0.129117 0.525024 0.177 Uiso 0.526(9) 1 calc R U P B 3
O2D O 0.4573(10) -0.0641(14) 0.4509(10) 0.184(5) Uani 0.474(9) 1 d . U P B 4
C3D C 0.4475(16) -0.044(2) 0.5079(17) 0.167(5) Uani 0.474(9) 1 d . U P B 4
H3DA H 0.478372 -0.091778 0.541932 0.201 Uiso 0.474(9) 1 calc R U P B 4
H3DB H 0.398698 -0.060082 0.500202 0.201 Uiso 0.474(9) 1 calc R U P B 4
C4D C 0.4645(16) 0.073(2) 0.5286(17) 0.174(5) Uani 0.474(9) 1 d . U P B 4
H4DA H 0.442260 0.123066 0.493342 0.209 Uiso 0.474(9) 1 calc R U P B 4
H4DB H 0.452264 0.091569 0.563873 0.209 Uiso 0.474(9) 1 calc R U P B 4
O1E O 0.4486(12) 0.477(3) -0.0627(7) 0.189(5) Uani 0.238(9) 1 d D U P C 5
C1E C 0.4507(16) 0.418(2) -0.0075(17) 0.189(6) Uani 0.238(9) 1 d D U P C 5
H1EA H 0.433135 0.344674 -0.019967 0.226 Uiso 0.238(9) 1 calc R U P C 5
H1EB H 0.420428 0.453274 0.009557 0.226 Uiso 0.238(9) 1 calc R U P C 5
C2E C 0.5267(19) 0.4142(19) 0.0434(14) 0.192(6) Uani 0.238(9) 1 d D U P C 5
H2EA H 0.528792 0.373286 0.080327 0.231 Uiso 0.238(9) 1 calc R U P C 5
H2EB H 0.556927 0.378662 0.026417 0.231 Uiso 0.238(9) 1 calc R U P C 5
O2E O 0.5387(6) 0.4590(9) -0.0325(7) 0.184(4) Uani 0.762(9) 1 d D U P C 6
C3E C 0.4272(7) 0.5347(14) -0.0379(7) 0.177(4) Uani 0.762(9) 1 d . U P C 6
H3EA H 0.393248 0.593115 -0.055750 0.212 Uiso 0.762(9) 1 calc R U P C 6
H3EB H 0.402677 0.466075 -0.051916 0.212 Uiso 0.762(9) 1 calc R U P C 6
C4E C 0.4893(8) 0.5450(13) -0.0594(5) 0.185(4) Uani 0.762(9) 1 d D U P C 6
H4EA H 0.470494 0.542371 -0.105911 0.221 Uiso 0.762(9) 1 calc R U P C 6
H4EB H 0.513221 0.614077 -0.045228 0.221 Uiso 0.762(9) 1 calc R U P C 6
N1 N 0.35390(18) 0.3935(3) 0.50364(17) 0.0510(8) Uani 1 1 d . U . . .
C1 C 0.4443(2) 0.3168(3) 0.25757(18) 0.0439(9) Uani 1 1 d . U . . .
C1A C 0.5944(7) 0.2323(12) 0.7865(7) 0.203(4) Uani 1 1 d . U . . .
H1AA H 0.634036 0.186113 0.812172 0.244 Uiso 1 1 calc R U . . .
H1AB H 0.610398 0.279534 0.761415 0.244 Uiso 1 1 calc R U . . .
C1B C 0.2561(5) 0.1822(8) 0.2300(5) 0.159(3) Uani 1 1 d D U . . .
H1B1 H 0.267858 0.177892 0.193257 0.190 Uiso 1 1 calc R U . . .
H1B2 H 0.227307 0.246597 0.224596 0.190 Uiso 1 1 calc R U . . .
O2 O 0.4508(2) 0.4549(3) 0.33214(16) 0.0672(9) Uani 1 1 d . U . . .
O2A O 0.4717(4) 0.2229(6) 0.7099(3) 0.163(2) Uani 1 1 d . U . . .
O2B O 0.2552(5) -0.0080(7) 0.2525(4) 0.197(3) Uani 1 1 d . U . . .
N2 N 0.69792(17) 0.0501(3) 0.06239(16) 0.0449(8) Uani 1 1 d . U . . .
C2 C 0.4825(2) 0.2321(3) 0.24759(18) 0.0419(9) Uani 1 1 d . U . . .
H2 H 0.518329 0.198312 0.282407 0.050 Uiso 1 1 calc R U . . .
C2A C 0.5362(6) 0.1626(10) 0.7415(6) 0.185(4) Uani 1 1 d . U . . .
H2AA H 0.550477 0.132441 0.709629 0.222 Uiso 1 1 calc R U . . .
H2AB H 0.528008 0.102973 0.765163 0.222 Uiso 1 1 calc R U . . .
C2B C 0.2131(6) 0.0878(8) 0.2288(6) 0.167(3) Uani 1 1 d D U . . .
H2B1 H 0.187220 0.102564 0.254823 0.201 Uiso 1 1 calc R U . . .
H2B2 H 0.178464 0.075151 0.185084 0.201 Uiso 1 1 calc R U . . .
O3 O 0.48336(13) 0.0802(2) 0.11298(11) 0.0380(6) Uani 1 1 d . U . . .
N3 N 0.23643(16) 0.7529(3) -0.03139(15) 0.0435(7) Uani 1 1 d . U . . .
C3 C 0.46718(18) 0.1979(3) 0.18565(17) 0.0374(8) Uani 1 1 d . U . . .
C3A C 0.4572(6) 0.2705(10) 0.7592(5) 0.188(4) Uani 1 1 d . U . . .
H3AA H 0.451421 0.214774 0.786526 0.225 Uiso 1 1 calc R U . . .
H3AB H 0.413771 0.312758 0.740931 0.225 Uiso 1 1 calc R U . . .
C3B C 0.3140(6) 0.0046(9) 0.3077(5) 0.163(3) Uani 1 1 d . U . . .
H3B1 H 0.342933 -0.060384 0.316366 0.196 Uiso 1 1 calc R U . . .
H3B2 H 0.300434 0.015323 0.342958 0.196 Uiso 1 1 calc R U . . .
O4 O 0.55562(17) 0.0590(3) 0.21758(13) 0.0604(9) Uani 1 1 d . U . . .
N4 N 0.3573(7) 0.5415(10) 0.6327(6) 0.062(2) Uani 0.646(7) 1 d . U P D 7
O7 O 0.3203(3) 0.5621(4) 0.5752(3) 0.0526(13) Uani 0.646(7) 1 d . U P D 7
O8 O 0.3620(5) 0.4473(7) 0.6540(4) 0.075(2) Uani 0.646(7) 1 d . U P D 7
O9 O 0.3875(3) 0.6186(6) 0.6684(3) 0.086(2) Uani 0.646(7) 1 d . U P D 7
N4' N 0.3659(15) 0.5252(18) 0.6506(11) 0.065(3) Uani 0.354(7) 1 d D U P D 8
O7' O 0.3383(8) 0.6020(11) 0.6165(7) 0.085(3) Uani 0.354(7) 1 d D U P D 8
O8' O 0.3483(7) 0.4279(12) 0.6262(7) 0.065(3) Uani 0.354(7) 1 d . U P D 8
O9' O 0.4034(6) 0.5356(11) 0.7059(6) 0.083(3) Uani 0.354(7) 1 d . U P D 8
C4 C 0.41206(19) 0.2459(3) 0.13386(18) 0.0410(8) Uani 1 1 d . U . . .
H4 H 0.402387 0.224157 0.092163 0.049 Uiso 1 1 calc R U . . .
C4A C 0.5181(7) 0.3410(10) 0.7969(7) 0.206(4) Uani 1 1 d . U . . .
H4AA H 0.522219 0.396863 0.768913 0.248 Uiso 1 1 calc R U . . .
H4AB H 0.508459 0.376606 0.830217 0.248 Uiso 1 1 calc R U . . .
C4B C 0.3537(6) 0.0938(9) 0.3034(5) 0.160(3) Uani 1 1 d . U . . .
H4B1 H 0.373757 0.075512 0.273216 0.193 Uiso 1 1 calc R U . . .
H4B2 H 0.393236 0.103474 0.345049 0.193 Uiso 1 1 calc R U . . .
O5 O 0.31462(15) 0.3652(2) 0.03414(13) 0.0492(7) Uani 1 1 d . U . . .
N5 N 0.1908(3) 0.5262(4) 0.4085(3) 0.0743(12) Uani 1 1 d . U . . .
C5 C 0.3715(2) 0.3264(3) 0.14451(19) 0.0467(9) Uani 1 1 d . U . . .
O6 O 0.2567(2) 0.4084(3) 0.09545(17) 0.0798(11) Uani 1 1 d . U . . .
C6 C 0.3885(2) 0.3628(3) 0.2063(2) 0.0489(10) Uani 1 1 d . U . . .
H6 H 0.362220 0.418503 0.213249 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4623(2) 0.3614(4) 0.3231(2) 0.0509(10) Uani 1 1 d . U . . .
C8 C 0.5081(2) 0.3175(3) 0.4337(2) 0.0478(9) Uani 1 1 d . U . . .
C9 C 0.5774(2) 0.3198(4) 0.4746(2) 0.0537(10) Uani 1 1 d . U . . .
H9 H 0.611699 0.303810 0.459588 0.064 Uiso 1 1 calc R U . . .
O10 O 0.19202(18) 0.4407(3) 0.43671(17) 0.0673(9) Uani 1 1 d . U . . .
C10 C 0.5985(2) 0.3461(4) 0.5399(2) 0.0590(11) Uani 1 1 d . U . . .
H10 H 0.646497 0.347048 0.567963 0.071 Uiso 1 1 calc R U . . .
O11 O 0.2273(2) 0.6037(4) 0.4378(3) 0.0992(14) Uani 1 1 d . U . . .
C11 C 0.5487(2) 0.3699(4) 0.5612(2) 0.0553(10) Uani 1 1 d . U . . .
H11 H 0.562745 0.386974 0.604292 0.066 Uiso 1 1 calc R U . . .
O12 O 0.1487(3) 0.5305(4) 0.3487(2) 0.1118(16) Uani 1 1 d . U . . .
C12 C 0.4764(2) 0.3695(3) 0.5199(2) 0.0478(9) Uani 1 1 d . U . . .
C13 C 0.4542(2) 0.3409(3) 0.45434(19) 0.0473(9) Uani 1 1 d . U . . .
C14 C 0.3795(2) 0.3384(4) 0.4156(2) 0.0542(11) Uani 1 1 d . U . . .
H14 H 0.362752 0.317843 0.372745 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3330(2) 0.3650(4) 0.4399(2) 0.0540(11) Uani 1 1 d . U . . .
H15 H 0.284766 0.364359 0.412770 0.065 Uiso 1 1 calc R U . . .
C16 C 0.4226(2) 0.3959(3) 0.5409(2) 0.0499(10) Uani 1 1 d . U . . .
H16 H 0.436772 0.416268 0.583551 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5071(2) 0.1046(3) 0.17618(17) 0.0393(8) Uani 1 1 d . U . . .
C18 C 0.51572(19) -0.0063(3) 0.09542(16) 0.0367(8) Uani 1 1 d . U . . .
C19 C 0.4834(2) -0.1040(3) 0.08243(19) 0.0447(9) Uani 1 1 d . U . . .
H19 H 0.442252 -0.115652 0.088499 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5130(2) -0.1888(3) 0.0594(2) 0.0493(10) Uani 1 1 d . U . . .
H20 H 0.492142 -0.257116 0.051947 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5718(2) -0.1705(3) 0.04807(19) 0.0456(9) Uani 1 1 d . U . . .
H21 H 0.589738 -0.225497 0.031342 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6053(2) -0.0685(3) 0.06170(18) 0.0388(8) Uani 1 1 d . U . . .
C23 C 0.57738(19) 0.0156(3) 0.08691(17) 0.0356(8) Uani 1 1 d . U . . .
C24 C 0.6140(2) 0.1158(3) 0.1005(2) 0.0447(9) Uani 1 1 d . U . . .
H24 H 0.598101 0.172318 0.117980 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6719(2) 0.1299(3) 0.0884(2) 0.0499(10) Uani 1 1 d . U . . .
H25 H 0.695033 0.196421 0.097970 0.060 Uiso 1 1 calc R U . . .
C26 C 0.6657(2) -0.0444(3) 0.05069(18) 0.0428(9) Uani 1 1 d . U . . .
H26 H 0.684099 -0.098957 0.034024 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3082(2) 0.3700(4) 0.0909(2) 0.0543(10) Uani 1 1 d . U . . .
C28 C 0.2599(2) 0.4135(3) -0.0184(2) 0.0469(9) Uani 1 1 d . U . . .
C29 C 0.2159(2) 0.3510(4) -0.0672(2) 0.0596(12) Uani 1 1 d . U . . .
H29 H 0.220592 0.276011 -0.065067 0.072 Uiso 1 1 calc R U . . .
C30 C 0.1624(3) 0.4011(4) -0.1217(2) 0.0686(14) Uani 1 1 d . U . . .
H30 H 0.133200 0.358103 -0.155931 0.082 Uiso 1 1 calc R U . . .
C31 C 0.1528(2) 0.5083(4) -0.1253(2) 0.0599(12) Uani 1 1 d . U . . .
H31 H 0.115772 0.539034 -0.160506 0.072 Uiso 1 1 calc R U . . .
C32 C 0.1994(2) 0.5746(3) -0.07511(18) 0.0436(9) Uani 1 1 d . U . . .
C33 C 0.2546(2) 0.5281(3) -0.02066(18) 0.0434(9) Uani 1 1 d . U . . .
C34 C 0.3011(2) 0.5989(3) 0.0269(2) 0.0491(10) Uani 1 1 d . U . . .
H34 H 0.338723 0.570779 0.062648 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2911(2) 0.7076(3) 0.02060(19) 0.0484(9) Uani 1 1 d . U . . .
H35 H 0.322215 0.752814 0.052449 0.058 Uiso 1 1 calc R U . . .
C36 C 0.1925(2) 0.6889(3) -0.07637(19) 0.0463(9) Uani 1 1 d . U . . .
H36 H 0.154920 0.720349 -0.110834 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O7 1.996(5) . ?
Cu01 O8' 2.003(14) . ?
Cu01 N1 2.016(3) . ?
Cu01 N2 2.029(3) 4_566 ?
Cu01 N3 2.096(3) 2_545 ?
Cu01 O10 2.206(4) . ?
O1 C7 1.352(5) . ?
O1 C8 1.410(5) . ?
O1A C1A 1.252(14) . ?
O1A C4A 1.308(14) . ?
O1B C1B 1.380(10) . ?
O1B C4B 1.422(11) . ?
O1C C1C 1.451(10) . ?
O1C C4C 1.469(10) . ?
O2C C3C 1.432(10) . ?
O2C C2C 1.461(10) . ?
C1C C2C 1.534(10) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.534(10) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
O3C C8C 1.422(9) . ?
O3C C5C 1.427(9) . ?
O4C C6C 1.418(9) . ?
O4C C7C 1.471(9) . ?
C5C C6C 1.62(3) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
C7C C8C 1.486(10) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
O1D C2D 1.422(9) 3_656 ?
O1D C1D 1.62(3) . ?
C1D C2D 1.49(3) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
O2D C3D 1.43(3) . ?
O2D C4D 1.49(3) 3_656 ?
C3D C4D 1.51(5) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
O1E C1E 1.442(10) . ?
O1E C2E 1.443(10) 3_665 ?
C1E C2E 1.518(10) . ?
C1E H1EA 0.9700 . ?
C1E H1EB 0.9700 . ?
C2E H2EA 0.9700 . ?
C2E H2EB 0.9700 . ?
O2E C4E 1.422(14) . ?
O2E C3E 1.468(9) 3_665 ?
C3E C4E 1.563(17) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C4E H4EA 0.9700 . ?
C4E H4EB 0.9700 . ?
N1 C16 1.317(5) . ?
N1 C15 1.385(5) . ?
C1 C6 1.379(6) . ?
C1 C2 1.387(5) . ?
C1 C7 1.491(5) . ?
C1A C2A 1.487(15) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1B C2B 1.461(8) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
O2 C7 1.214(5) . ?
O2A C3A 1.412(13) . ?
O2A C2A 1.433(12) . ?
O2B C3B 1.349(11) . ?
O2B C2B 1.433(12) . ?
N2 C26 1.314(5) . ?
N2 C25 1.372(5) . ?
C2 C3 1.384(5) . ?
C2 H2 0.9300 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
O3 C17 1.354(4) . ?
O3 C18 1.405(4) . ?
N3 C36 1.315(5) . ?
N3 C35 1.373(5) . ?
C3 C4 1.389(5) . ?
C3 C17 1.485(5) . ?
C3A C4A 1.476(14) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3B C4B 1.401(12) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
O4 C17 1.195(5) . ?
N4 O9 1.240(14) . ?
N4 O7 1.242(12) . ?
N4 O8 1.249(15) . ?
N4' O9' 1.18(2) . ?
N4' O7' 1.210(10) . ?
N4' O8' 1.31(3) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
O5 C27 1.362(5) . ?
O5 C28 1.395(5) . ?
N5 O11 1.229(6) . ?
N5 O10 1.233(6) . ?
N5 O12 1.281(6) . ?
C5 C6 1.384(6) . ?
C5 C27 1.474(6) . ?
O6 C27 1.211(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.346(6) . ?
C8 C13 1.412(6) . ?
C9 C10 1.410(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.345(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.420(6) . ?
C12 C16 1.424(6) . ?
C13 C14 1.425(6) . ?
C14 C15 1.337(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.350(5) . ?
C18 C23 1.396(5) . ?
C19 C20 1.421(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(5) . ?
C21 H21 0.9300 . ?
C22 C26 1.408(5) . ?
C22 C23 1.423(5) . ?
C23 C24 1.415(5) . ?
C24 C25 1.350(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.350(6) . ?
C28 C33 1.417(5) . ?
C29 C30 1.418(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.335(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.412(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.413(5) . ?
C32 C36 1.417(6) . ?
C33 C34 1.414(6) . ?
C34 C35 1.355(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu01 N1 92.92(17) . . ?
O8' Cu01 N1 92.0(4) . . ?
N1 Cu01 N2 178.31(14) . 4_566 ?
O7 Cu01 N3 154.82(18) . 2_545 ?
O8' Cu01 N3 95.9(4) . 2_545 ?
N1 Cu01 N3 86.24(14) . 2_545 ?
N2 Cu01 N3 93.72(13) 4_566 2_545 ?
O7 Cu01 O10 113.17(18) . . ?
O8' Cu01 O10 170.2(4) . . ?
N1 Cu01 O10 94.44(14) . . ?
N2 Cu01 O10 83.87(13) 4_566 . ?
N3 Cu01 O10 91.97(13) 2_545 . ?
C7 O1 C8 118.1(3) . . ?
C1A O1A C4A 115.0(12) . . ?
C1B O1B C4B 109.8(7) . . ?
C1C O1C C4C 106.9(9) . . ?
C3C O2C C2C 106.1(13) . . ?
O1C C1C C2C 111.4(16) . . ?
O1C C1C H1CA 109.4 . . ?
C2C C1C H1CA 109.4 . . ?
O1C C1C H1CB 109.4 . . ?
C2C C1C H1CB 109.4 . . ?
H1CA C1C H1CB 108.0 . . ?
O2C C2C C1C 119.7(14) . . ?
O2C C2C H2CA 107.4 . . ?
C1C C2C H2CA 107.4 . . ?
O2C C2C H2CB 107.4 . . ?
C1C C2C H2CB 107.4 . . ?
H2CA C2C H2CB 106.9 . . ?
O2C C3C C4C 117.6(17) . . ?
O2C C3C H3CA 107.9 . . ?
C4C C3C H3CA 107.9 . . ?
O2C C3C H3CB 107.9 . . ?
C4C C3C H3CB 107.9 . . ?
H3CA C3C H3CB 107.2 . . ?
O1C C4C C3C 114.0(17) . . ?
O1C C4C H4CA 108.8 . . ?
C3C C4C H4CA 108.8 . . ?
O1C C4C H4CB 108.8 . . ?
C3C C4C H4CB 108.8 . . ?
H4CA C4C H4CB 107.7 . . ?
C8C O3C C5C 111.8(10) . . ?
C6C O4C C7C 107.5(9) . . ?
O3C C5C C6C 110.9(13) . . ?
O3C C5C H5CA 109.5 . . ?
C6C C5C H5CA 109.5 . . ?
O3C C5C H5CB 109.5 . . ?
C6C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 108.0 . . ?
O4C C6C C5C 117.4(12) . . ?
O4C C6C H6C1 108.0 . . ?
C5C C6C H6C1 108.0 . . ?
O4C C6C H6C2 108.0 . . ?
C5C C6C H6C2 108.0 . . ?
H6C1 C6C H6C2 107.2 . . ?
O4C C7C C8C 110.6(15) . . ?
O4C C7C H7C1 109.5 . . ?
C8C C7C H7C1 109.5 . . ?
O4C C7C H7C2 109.5 . . ?
C8C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 108.1 . . ?
O3C C8C C7C 96.0(14) . . ?
O3C C8C H8C1 112.6 . . ?
C7C C8C H8C1 112.6 . . ?
O3C C8C H8C2 112.6 . . ?
C7C C8C H8C2 112.6 . . ?
H8C1 C8C H8C2 110.1 . . ?
C2D O1D C1D 106.6(14) 3_656 . ?
C2D C1D O1D 98(2) . . ?
C2D C1D H1DA 112.2 . . ?
O1D C1D H1DA 112.2 . . ?
C2D C1D H1DB 112.2 . . ?
O1D C1D H1DB 112.2 . . ?
H1DA C1D H1DB 109.8 . . ?
O1D C2D C1D 114.9(16) 3_656 . ?
O1D C2D H2DA 108.5 3_656 . ?
C1D C2D H2DA 108.5 . . ?
O1D C2D H2DB 108.5 3_656 . ?
C1D C2D H2DB 108.5 . . ?
H2DA C2D H2DB 107.5 . . ?
O2D C3D C4D 110(2) . . ?
O2D C3D H3DA 109.6 . . ?
C4D C3D H3DA 109.6 . . ?
O2D C3D H3DB 109.6 . . ?
C4D C3D H3DB 109.6 . . ?
H3DA C3D H3DB 108.1 . . ?
O2D C4D C3D 96(2) 3_656 . ?
O2D C4D H4DA 112.5 3_656 . ?
C3D C4D H4DA 112.5 . . ?
O2D C4D H4DB 112.5 3_656 . ?
C3D C4D H4DB 112.5 . . ?
H4DA C4D H4DB 110.0 . . ?
O1E C1E C2E 109.3(10) . . ?
O1E C1E H1EA 109.8 . . ?
C2E C1E H1EA 109.8 . . ?
O1E C1E H1EB 109.8 . . ?
C2E C1E H1EB 109.8 . . ?
H1EA C1E H1EB 108.3 . . ?
O1E C2E C1E 109.2(10) 3_665 . ?
O1E C2E H2EA 109.8 3_665 . ?
C1E C2E H2EA 109.8 . . ?
O1E C2E H2EB 109.8 3_665 . ?
C1E C2E H2EB 109.8 . . ?
H2EA C2E H2EB 108.3 . . ?
O2E C3E C4E 105.1(11) 3_665 . ?
O2E C3E H3EA 110.7 3_665 . ?
C4E C3E H3EA 110.7 . . ?
O2E C3E H3EB 110.7 3_665 . ?
C4E C3E H3EB 110.7 . . ?
H3EA C3E H3EB 108.8 . . ?
O2E C4E C3E 109.8(9) . . ?
O2E C4E H4EA 109.7 . . ?
C3E C4E H4EA 109.7 . . ?
O2E C4E H4EB 109.7 . . ?
C3E C4E H4EB 109.7 . . ?
H4EA C4E H4EB 108.2 . . ?
C16 N1 C15 117.7(4) . . ?
C16 N1 Cu01 124.3(3) . . ?
C15 N1 Cu01 117.9(3) . . ?
C6 C1 C2 120.1(4) . . ?
C6 C1 C7 118.3(4) . . ?
C2 C1 C7 121.6(4) . . ?
O1A C1A C2A 115.9(13) . . ?
O1A C1A H1AA 108.3 . . ?
C2A C1A H1AA 108.3 . . ?
O1A C1A H1AB 108.3 . . ?
C2A C1A H1AB 108.3 . . ?
H1AA C1A H1AB 107.4 . . ?
O1B C1B C2B 116.3(8) . . ?
O1B C1B H1B1 108.2 . . ?
C2B C1B H1B1 108.2 . . ?
O1B C1B H1B2 108.2 . . ?
C2B C1B H1B2 108.2 . . ?
H1B1 C1B H1B2 107.4 . . ?
C3A O2A C2A 106.1(8) . . ?
C3B O2B C2B 115.3(9) . . ?
C26 N2 C25 117.9(3) . . ?
C26 N2 Cu01 119.8(3) . 4_665 ?
C25 N2 Cu01 122.1(3) . 4_665 ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
O2A C2A C1A 111.3(11) . . ?
O2A C2A H2AA 109.4 . . ?
C1A C2A H2AA 109.4 . . ?
O2A C2A H2AB 109.4 . . ?
C1A C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
O2B C2B C1B 112.4(9) . . ?
O2B C2B H2B1 109.1 . . ?
C1B C2B H2B1 109.1 . . ?
O2B C2B H2B2 109.1 . . ?
C1B C2B H2B2 109.1 . . ?
H2B1 C2B H2B2 107.9 . . ?
C17 O3 C18 118.1(3) . . ?
C36 N3 C35 119.0(3) . . ?
C36 N3 Cu01 122.1(3) . 2 ?
C35 N3 Cu01 118.9(3) . 2 ?
C2 C3 C4 120.0(3) . . ?
C2 C3 C17 118.9(3) . . ?
C4 C3 C17 121.0(3) . . ?
O2A C3A C4A 107.4(12) . . ?
O2A C3A H3AA 110.2 . . ?
C4A C3A H3AA 110.2 . . ?
O2A C3A H3AB 110.2 . . ?
C4A C3A H3AB 110.2 . . ?
H3AA C3A H3AB 108.5 . . ?
O2B C3B C4B 110.5(9) . . ?
O2B C3B H3B1 109.5 . . ?
C4B C3B H3B1 109.5 . . ?
O2B C3B H3B2 109.5 . . ?
C4B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 108.1 . . ?
O9 N4 O7 117.3(11) . . ?
O9 N4 O8 121.4(11) . . ?
O7 N4 O8 121.3(12) . . ?
N4 O7 Cu01 106.0(7) . . ?
O9' N4' O7' 122(2) . . ?
O9' N4' O8' 119.8(17) . . ?
O7' N4' O8' 118(2) . . ?
N4' O8' Cu01 115.9(13) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O1A C4A C3A 114.1(12) . . ?
O1A C4A H4AA 108.7 . . ?
C3A C4A H4AA 108.7 . . ?
O1A C4A H4AB 108.7 . . ?
C3A C4A H4AB 108.7 . . ?
H4AA C4A H4AB 107.6 . . ?
C3B C4B O1B 118.2(10) . . ?
C3B C4B H4B1 107.8 . . ?
O1B C4B H4B1 107.8 . . ?
C3B C4B H4B2 107.8 . . ?
O1B C4B H4B2 107.8 . . ?
H4B1 C4B H4B2 107.1 . . ?
C27 O5 C28 115.9(3) . . ?
O11 N5 O10 120.4(5) . . ?
O11 N5 O12 122.7(5) . . ?
O10 N5 O12 116.9(6) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 C27 119.4(4) . . ?
C4 C5 C27 120.5(4) . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O2 C7 O1 124.7(4) . . ?
O2 C7 C1 122.6(4) . . ?
O1 C7 C1 112.7(4) . . ?
C9 C8 O1 118.3(4) . . ?
C9 C8 C13 121.6(4) . . ?
O1 C8 C13 120.0(4) . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N5 O10 Cu01 117.1(4) . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 C16 122.7(4) . . ?
C13 C12 C16 117.4(4) . . ?
C8 C13 C12 117.0(4) . . ?
C8 C13 C14 126.2(4) . . ?
C12 C13 C14 116.8(4) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 N1 122.7(4) . . ?
C14 C15 H15 118.7 . . ?
N1 C15 H15 118.7 . . ?
N1 C16 C12 124.1(4) . . ?
N1 C16 H16 117.9 . . ?
C12 C16 H16 117.9 . . ?
O4 C17 O3 123.6(3) . . ?
O4 C17 C3 125.7(3) . . ?
O3 C17 C3 110.7(3) . . ?
C19 C18 C23 122.7(3) . . ?
C19 C18 O3 119.3(3) . . ?
C23 C18 O3 117.8(3) . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C26 122.8(3) . . ?
C21 C22 C23 119.8(3) . . ?
C26 C22 C23 117.4(3) . . ?
C18 C23 C24 125.1(3) . . ?
C18 C23 C22 117.7(3) . . ?
C24 C23 C22 117.1(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 N2 122.8(4) . . ?
C24 C25 H25 118.6 . . ?
N2 C25 H25 118.6 . . ?
N2 C26 C22 124.3(3) . . ?
N2 C26 H26 117.8 . . ?
C22 C26 H26 117.8 . . ?
O6 C27 O5 122.8(4) . . ?
O6 C27 C5 125.4(4) . . ?
O5 C27 C5 111.8(4) . . ?
C29 C28 O5 119.6(4) . . ?
C29 C28 C33 121.6(4) . . ?
O5 C28 C33 118.7(4) . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 119.4(4) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 C36 122.1(4) . . ?
C33 C32 C36 117.3(4) . . ?
C32 C33 C34 117.9(4) . . ?
C32 C33 C28 117.3(4) . . ?
C34 C33 C28 124.8(4) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 N3 121.9(4) . . ?
C34 C35 H35 119.0 . . ?
N3 C35 H35 119.0 . . ?
N3 C36 C32 123.4(4) . . ?
N3 C36 H36 118.3 . . ?
C32 C36 H36 118.3 . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_NiNO3_dioxane
_database_code_depnum_ccdc_archive 'CCDC 2179328'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H53 N5 Ni O20'
_chemical_formula_weight         1126.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.708(4)
_cell_length_b                   12.244(2)
_cell_length_c                   22.873(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.467(2)
_cell_angle_gamma                90
_cell_volume                     5235.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2903
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      17.30

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.454
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Ius Microfocus'
_diffrn_measurement_device_type  'Photon II detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73635
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_av_R_equivalents  0.1626
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.111
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10295
_reflns_number_gt                5279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'Bruker APEX4 software'
_computing_data_reduction        'Bruker APEX4 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1572P)²+10.1208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0100(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10295
_refine_ls_number_parameters     897
_refine_ls_number_restraints     1983
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0926
_refine_ls_wR_factor_ref         0.3093
_refine_ls_wR_factor_gt          0.2338
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.77757(4) 0.92188(7) 0.53735(4) 0.0405(3) Uani 1 1 d . U . . .
O1 O 0.6858(2) 0.3656(4) 0.4658(2) 0.0457(11) Uani 1 1 d . U . . .
O1A O 0.7443(7) 0.1710(13) 0.2769(7) 0.137(4) Uani 0.613(10) 1 d D U P A 1
O2A O 0.6778(8) -0.0131(13) 0.1886(8) 0.165(5) Uani 0.613(10) 1 d D U P A 1
C1A C 0.7768(13) 0.0824(15) 0.2578(13) 0.151(5) Uani 0.613(10) 1 d D U P A 1
H1A1 H 0.825742 0.074662 0.290292 0.181 Uiso 0.613(10) 1 calc R U P A 1
H1A2 H 0.778563 0.102417 0.217511 0.181 Uiso 0.613(10) 1 calc R U P A 1
C2A C 0.7405(14) -0.0280(18) 0.2486(13) 0.145(6) Uani 0.613(10) 1 d D U P A 1
H2A1 H 0.770683 -0.085849 0.245123 0.174 Uiso 0.613(10) 1 calc R U P A 1
H2A2 H 0.727882 -0.044499 0.283844 0.174 Uiso 0.613(10) 1 calc R U P A 1
C3A C 0.6336(10) 0.0753(14) 0.1933(10) 0.121(5) Uani 0.613(10) 1 d D U P A 1
H3A1 H 0.607880 0.050736 0.217759 0.145 Uiso 0.613(10) 1 calc R U P A 1
H3A2 H 0.598611 0.095250 0.150251 0.145 Uiso 0.613(10) 1 calc R U P A 1
C4A C 0.6774(9) 0.1723(15) 0.2255(7) 0.102(5) Uani 0.613(10) 1 d D U P A 1
H4A1 H 0.682623 0.213275 0.191507 0.123 Uiso 0.613(10) 1 calc R U P A 1
H4A2 H 0.647698 0.216597 0.239404 0.123 Uiso 0.613(10) 1 calc R U P A 1
O3A O 0.7356(12) 0.2535(15) 0.2312(12) 0.152(6) Uani 0.387(10) 1 d D U P A 2
O4A O 0.7420(19) 0.0060(17) 0.2353(16) 0.165(6) Uani 0.387(10) 1 d D U P A 2
C5A C 0.7990(11) 0.193(2) 0.271(2) 0.158(7) Uani 0.387(10) 1 d D U P A 2
H5AA H 0.823540 0.231672 0.311252 0.190 Uiso 0.387(10) 1 calc R U P A 2
H5AB H 0.830287 0.192809 0.249107 0.190 Uiso 0.387(10) 1 calc R U P A 2
C6A C 0.7897(19) 0.075(2) 0.2868(14) 0.157(7) Uani 0.387(10) 1 d D U P A 2
H6AA H 0.836531 0.040509 0.304820 0.188 Uiso 0.387(10) 1 calc R U P A 2
H6AB H 0.773256 0.075550 0.320563 0.188 Uiso 0.387(10) 1 calc R U P A 2
C7A C 0.6936(16) 0.0764(18) 0.1839(13) 0.146(6) Uani 0.387(10) 1 d D U P A 2
H7AA H 0.649665 0.036668 0.159247 0.176 Uiso 0.387(10) 1 calc R U P A 2
H7AB H 0.715170 0.093590 0.154882 0.176 Uiso 0.387(10) 1 calc R U P A 2
C8A C 0.6753(11) 0.182(2) 0.2079(12) 0.077(4) Uani 0.387(10) 1 d D U P A 2
H8AA H 0.635388 0.217636 0.172788 0.093 Uiso 0.387(10) 1 calc R U P A 2
H8AB H 0.661136 0.167141 0.242349 0.093 Uiso 0.387(10) 1 calc R U P A 2
O1B O 0.0277(6) 0.2743(9) 0.2866(5) 0.128(4) Uani 0.840(12) 1 d D U P B 7
O2B O -0.0821(8) 0.2027(12) 0.1752(6) 0.160(4) Uani 0.840(12) 1 d D U P B 7
C1B C -0.0376(7) 0.3346(14) 0.2573(9) 0.152(5) Uani 0.840(12) 1 d D U P B 7
H1BA H -0.031960 0.391475 0.230285 0.182 Uiso 0.840(12) 1 calc R U P B 7
H1BB H -0.046396 0.369921 0.291103 0.182 Uiso 0.840(12) 1 calc R U P B 7
C2B C -0.1019(9) 0.2662(16) 0.2166(9) 0.165(5) Uani 0.840(12) 1 d D U P B 7
H2BA H -0.115042 0.219372 0.243885 0.198 Uiso 0.840(12) 1 calc R U P B 7
H2BB H -0.142275 0.312611 0.191350 0.198 Uiso 0.840(12) 1 calc R U P B 7
C3B C -0.0182(9) 0.1427(14) 0.2045(10) 0.162(5) Uani 0.840(12) 1 d D U P B 7
H3BA H -0.010188 0.102178 0.171802 0.194 Uiso 0.840(12) 1 calc R U P B 7
H3BB H -0.021781 0.090878 0.235075 0.194 Uiso 0.840(12) 1 calc R U P B 7
C4B C 0.0439(8) 0.2201(13) 0.2395(8) 0.147(5) Uani 0.840(12) 1 d D U P B 7
H4BA H 0.088466 0.179950 0.260156 0.176 Uiso 0.840(12) 1 calc R U P B 7
H4BB H 0.048222 0.272324 0.209468 0.176 Uiso 0.840(12) 1 calc R U P B 7
O3B O -0.058(3) 0.267(5) 0.257(3) 0.145(6) Uani 0.160(12) 1 d D U P B 8
O4B O 0.020(3) 0.144(5) 0.204(3) 0.142(6) Uani 0.160(12) 1 d D U P B 8
C5B C -0.092(2) 0.186(7) 0.207(3) 0.145(6) Uani 0.160(12) 1 d D U P B 8
H5BA H -0.140979 0.209428 0.180440 0.174 Uiso 0.160(12) 1 calc R U P B 8
H5BB H -0.094862 0.117928 0.227945 0.174 Uiso 0.160(12) 1 calc R U P B 8
C6B C -0.054(3) 0.167(10) 0.165(2) 0.143(7) Uani 0.160(12) 1 d D U P B 8
H6BA H -0.075975 0.105230 0.136594 0.172 Uiso 0.160(12) 1 calc R U P B 8
H6BB H -0.059001 0.230509 0.138500 0.172 Uiso 0.160(12) 1 calc R U P B 8
C7B C 0.034(3) 0.136(6) 0.270(3) 0.146(7) Uani 0.160(12) 1 d D U P B 8
H7BA H 0.085445 0.124493 0.295352 0.175 Uiso 0.160(12) 1 calc R U P B 8
H7BB H 0.010555 0.070681 0.275763 0.175 Uiso 0.160(12) 1 calc R U P B 8
C8B C 0.012(4) 0.231(7) 0.300(3) 0.142(7) Uani 0.160(12) 1 d D U P B 8
H8BA H 0.012968 0.209954 0.340669 0.170 Uiso 0.160(12) 1 calc R U P B 8
H8BB H 0.045646 0.290981 0.307334 0.170 Uiso 0.160(12) 1 calc R U P B 8
O1C O 0.2169(17) 0.422(3) 0.2566(17) 0.239(7) Uani 0.423(11) 1 d D U P C 3
O2C O 0.3240(18) 0.285(3) 0.2509(18) 0.240(8) Uani 0.423(11) 1 d D U P C 3
C1C C 0.276(2) 0.3857(16) 0.3146(13) 0.246(8) Uani 0.423(11) 1 d D U P C 3
H1CA H 0.263160 0.319872 0.330524 0.295 Uiso 0.423(11) 1 calc R U P C 3
H1CB H 0.288148 0.441530 0.347739 0.295 Uiso 0.423(11) 1 calc R U P C 3
C2C C 0.3406(14) 0.363(3) 0.302(2) 0.249(8) Uani 0.423(11) 1 d D U P C 3
H2CA H 0.356434 0.430564 0.289639 0.298 Uiso 0.423(11) 1 calc R U P C 3
H2CB H 0.379396 0.335510 0.340637 0.298 Uiso 0.423(11) 1 calc R U P C 3
C3C C 0.252(2) 0.249(2) 0.2265(18) 0.242(8) Uani 0.423(11) 1 d D U P C 3
H3CA H 0.245746 0.206976 0.259660 0.290 Uiso 0.423(11) 1 calc R U P C 3
H3CB H 0.241719 0.201490 0.189629 0.290 Uiso 0.423(11) 1 calc R U P C 3
C4C C 0.2002(15) 0.344(4) 0.2062(16) 0.243(8) Uani 0.423(11) 1 d D U P C 3
H4CA H 0.201378 0.378975 0.168702 0.292 Uiso 0.423(11) 1 calc R U P C 3
H4CB H 0.152142 0.316422 0.193837 0.292 Uiso 0.423(11) 1 calc R U P C 3
O3C O 0.2946(17) 0.335(2) 0.3090(12) 0.242(7) Uani 0.577(11) 1 d D U P C 4
O4C O 0.2432(15) 0.291(3) 0.1879(12) 0.237(7) Uani 0.577(11) 1 d D U P C 4
C5C C 0.2205(17) 0.297(3) 0.2826(14) 0.234(7) Uani 0.577(11) 1 d D U P C 4
H5CA H 0.188625 0.359261 0.275183 0.280 Uiso 0.577(11) 1 calc R U P C 4
H5CB H 0.214024 0.248351 0.312943 0.280 Uiso 0.577(11) 1 calc R U P C 4
C6C C 0.2037(18) 0.239(3) 0.2191(15) 0.254(8) Uani 0.577(11) 1 d D U P C 4
H6CA H 0.217550 0.162370 0.227367 0.305 Uiso 0.577(11) 1 calc R U P C 4
H6CB H 0.152781 0.241918 0.191351 0.305 Uiso 0.577(11) 1 calc R U P C 4
C7C C 0.251(2) 0.403(3) 0.2097(18) 0.223(7) Uani 0.577(11) 1 d D U P C 4
H7CA H 0.203096 0.434000 0.190472 0.267 Uiso 0.577(11) 1 calc R U P C 4
H7CB H 0.277261 0.439902 0.189111 0.267 Uiso 0.577(11) 1 calc R U P C 4
C8C C 0.284(2) 0.442(3) 0.2793(17) 0.249(8) Uani 0.577(11) 1 d D U P C 4
H8CA H 0.328939 0.479903 0.290520 0.299 Uiso 0.577(11) 1 calc R U P C 4
H8CB H 0.251839 0.486632 0.289444 0.299 Uiso 0.577(11) 1 calc R U P C 4
C1D C 0.5695(11) 0.524(2) 0.5360(11) 0.226(7) Uani 1 1 d D U . . .
H1DA H 0.607131 0.578794 0.551237 0.271 Uiso 1 1 calc R U . . .
H1DB H 0.591696 0.453211 0.549739 0.271 Uiso 1 1 calc R U . . .
C2D C 0.5190(13) 0.545(2) 0.5663(12) 0.234(8) Uani 1 1 d D U . . .
H2D1 H 0.541551 0.529974 0.612452 0.281 Uiso 1 1 calc R U . . .
H2D2 H 0.501506 0.619500 0.559215 0.281 Uiso 1 1 calc R U . . .
O1D O 0.5340(10) 0.5273(18) 0.4659(11) 0.257(7) Uani 1 1 d D U . . .
O1E O 1.0430(19) 0.566(3) 0.5481(17) 0.206(8) Uani 0.462(14) 1 d D U P D 5
C1E C 0.965(3) 0.567(3) 0.524(3) 0.194(9) Uani 0.462(14) 1 d D U P D 5
H1E1 H 0.944806 0.619325 0.488686 0.232 Uiso 0.462(14) 1 calc R U P D 5
H1E2 H 0.951931 0.587306 0.557797 0.232 Uiso 0.462(14) 1 calc R U P D 5
C2E C 0.937(2) 0.454(3) 0.499(3) 0.191(9) Uani 0.462(14) 1 d D U P D 5
H2E1 H 0.957777 0.400212 0.533346 0.229 Uiso 0.462(14) 1 calc R U P D 5
H2E2 H 0.885546 0.451620 0.482566 0.229 Uiso 0.462(14) 1 calc R U P D 5
O2E O 1.0379(13) 0.442(2) 0.5530(13) 0.201(8) Uani 0.538(14) 1 d D U P D 6
C3E C 0.9799(18) 0.508(3) 0.5508(14) 0.188(8) Uani 0.538(14) 1 d D U P D 6
H3E1 H 0.997957 0.578084 0.570416 0.226 Uiso 0.538(14) 1 calc R U P D 6
H3E2 H 0.957352 0.472648 0.575307 0.226 Uiso 0.538(14) 1 calc R U P D 6
C4E C 0.9254(15) 0.524(4) 0.4816(18) 0.186(9) Uani 0.538(14) 1 d D U P D 6
H4E1 H 0.900676 0.455685 0.463891 0.223 Uiso 0.538(14) 1 calc R U P D 6
H4E2 H 0.890277 0.577963 0.479470 0.223 Uiso 0.538(14) 1 calc R U P D 6
N1 N 0.7623(3) 0.7558(4) 0.5327(3) 0.0398(12) Uani 1 1 d . U . . .
C1 C 0.6305(3) 0.3241(6) 0.3552(3) 0.0443(15) Uani 1 1 d . U . . .
O2 O 0.7439(3) 0.4116(5) 0.4058(3) 0.0795(19) Uani 1 1 d . U . . .
N2 N 0.3037(3) 0.0480(4) 0.4343(3) 0.0401(12) Uani 1 1 d . U . . .
C2 C 0.5898(3) 0.2432(5) 0.3653(3) 0.0395(14) Uani 1 1 d . U . . .
H2 H 0.599008 0.222735 0.407337 0.047 Uiso 1 1 calc R U . . .
O3 O 0.5204(2) 0.0764(3) 0.38664(19) 0.0385(10) Uani 1 1 d . U . . .
N3 N 0.6440(3) 0.3933(5) -0.0050(3) 0.0444(13) Uani 1 1 d . U . . .
C3 C 0.5360(3) 0.1931(5) 0.3138(3) 0.0375(14) Uani 1 1 d . U . . .
O4 O 0.4473(3) 0.0526(4) 0.2817(2) 0.0577(14) Uani 1 1 d . U . . .
N4 N 0.8579(3) 1.0340(6) 0.6344(4) 0.0589(16) Uani 1 1 d . U . . .
C4 C 0.5198(3) 0.2267(5) 0.2508(3) 0.0407(14) Uani 1 1 d . U . . .
H4 H 0.484143 0.191637 0.215670 0.049 Uiso 1 1 calc R U . . .
O5 O 0.5093(3) 0.2811(4) 0.1284(2) 0.0522(12) Uani 1 1 d . U . . .
N5 N 0.6961(4) 1.0265(6) 0.4126(4) 0.0612(17) Uani 1 1 d . U . . .
C5 C 0.5574(4) 0.3126(5) 0.2411(3) 0.0431(15) Uani 1 1 d . U . . .
O6 O 0.5511(3) 0.4491(4) 0.1668(3) 0.0654(15) Uani 1 1 d . U . . .
C6 C 0.6136(4) 0.3599(5) 0.2933(3) 0.0458(16) Uani 1 1 d . U . . .
H6 H 0.639857 0.416032 0.286492 0.055 Uiso 1 1 calc R U . . .
O7 O 0.8522(2) 0.9287(4) 0.6352(2) 0.0511(12) Uani 1 1 d . U . . .
C7 C 0.6932(4) 0.3712(6) 0.4099(3) 0.0499(16) Uani 1 1 d . U . . .
O8 O 0.8206(3) 1.0774(4) 0.5804(3) 0.0613(13) Uani 1 1 d . U . . .
C8 C 0.7411(4) 0.4150(5) 0.5199(3) 0.0430(14) Uani 1 1 d . U . . .
O9 O 0.8973(3) 1.0835(6) 0.6822(3) 0.096(2) Uani 1 1 d . U . . .
C9 C 0.7847(4) 0.3515(6) 0.5691(4) 0.0551(18) Uani 1 1 d . U . . .
H9 H 0.780184 0.275911 0.566278 0.066 Uiso 1 1 calc R U . . .
O10 O 0.7004(2) 0.9398(4) 0.4451(2) 0.0503(12) Uani 1 1 d . U . . .
C10 C 0.8373(4) 0.4011(7) 0.6249(4) 0.068(2) Uani 1 1 d . U . . .
H10 H 0.865917 0.358058 0.659981 0.082 Uiso 1 1 calc R U . . .
O11 O 0.6545(4) 1.0242(6) 0.3538(3) 0.098(2) Uani 1 1 d . U . . .
C11 C 0.8464(4) 0.5093(6) 0.6278(4) 0.0577(19) Uani 1 1 d . U . . .
H11 H 0.883430 0.540122 0.663769 0.069 Uiso 1 1 calc R U . . .
O12 O 0.7303(3) 1.1089(5) 0.4410(3) 0.0770(17) Uani 1 1 d . U . . .
C12 C 0.8007(3) 0.5777(5) 0.5770(3) 0.0418(14) Uani 1 1 d . U . . .
C13 C 0.7451(3) 0.5286(5) 0.5223(3) 0.0384(14) Uani 1 1 d . U . . .
C14 C 0.6984(3) 0.6000(5) 0.4735(3) 0.0437(15) Uani 1 1 d . U . . .
H14 H 0.660808 0.571794 0.436842 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7087(3) 0.7079(6) 0.4805(3) 0.0449(15) Uani 1 1 d . U . . .
H15 H 0.677505 0.752959 0.447832 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8063(3) 0.6905(5) 0.5784(3) 0.0408(14) Uani 1 1 d . U . . .
H16 H 0.843489 0.722323 0.613832 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4958(3) 0.1001(5) 0.3226(3) 0.0393(14) Uani 1 1 d . U . . .
C18 C 0.4875(3) -0.0094(5) 0.4042(3) 0.0370(14) Uani 1 1 d . U . . .
C19 C 0.5202(3) -0.1095(5) 0.4187(3) 0.0425(15) Uani 1 1 d . U . . .
H19 H 0.561800 -0.121940 0.413727 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4905(4) -0.1927(5) 0.4411(3) 0.0457(16) Uani 1 1 d . U . . .
H20 H 0.511237 -0.261707 0.449003 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4311(4) -0.1738(5) 0.4514(3) 0.0421(15) Uani 1 1 d . U . . .
H21 H 0.412647 -0.229351 0.467416 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3978(3) -0.0710(5) 0.4378(3) 0.0349(13) Uani 1 1 d . U . . .
C23 C 0.4257(3) 0.0125(5) 0.4130(3) 0.0318(12) Uani 1 1 d . U . . .
C24 C 0.3894(3) 0.1130(5) 0.3987(3) 0.0412(15) Uani 1 1 d . U . . .
H24 H 0.406344 0.169954 0.382218 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3307(4) 0.1279(5) 0.4084(3) 0.0458(16) Uani 1 1 d D U . . .
H25 H 0.307201 0.194679 0.397187 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3375(3) -0.0467(5) 0.4479(3) 0.0382(14) Uani 1 1 d . U . . .
H26 H 0.319870 -0.101074 0.465545 0.046 Uiso 1 1 calc R U . . .
C27 C 0.5390(4) 0.3564(6) 0.1759(3) 0.0485(16) Uani 1 1 d . U . . .
C28 C 0.4909(4) 0.3140(6) 0.0640(3) 0.0486(16) Uani 1 1 d . U . . .
C29 C 0.4204(4) 0.3150(6) 0.0227(3) 0.0524(17) Uani 1 1 d . U . . .
H29 H 0.386436 0.297092 0.037617 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3984(4) 0.3428(6) -0.0426(4) 0.0554(18) Uani 1 1 d . U . . .
H30 H 0.350135 0.343553 -0.071108 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4487(4) 0.3687(6) -0.0636(4) 0.0511(17) Uani 1 1 d . U . . .
H31 H 0.434261 0.388344 -0.106649 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5210(4) 0.3664(6) -0.0222(3) 0.0443(15) Uani 1 1 d . U . . .
C33 C 0.5439(4) 0.3374(6) 0.0432(3) 0.0449(15) Uani 1 1 d . U . . .
C34 C 0.6180(4) 0.3366(6) 0.0811(3) 0.0521(17) Uani 1 1 d D U . . .
H34 H 0.635111 0.317700 0.124590 0.062 Uiso 1 1 calc R U . . .
C35 C 0.6647(4) 0.3615(6) 0.0581(3) 0.0477(16) Uani 1 1 d . U . . .
H35 H 0.713306 0.357365 0.085474 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5748(4) 0.3948(6) -0.0426(3) 0.0466(16) Uani 1 1 d . U . . .
H36 H 0.559968 0.415942 -0.085447 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O10 2.039(5) . ?
Ni1 N1 2.053(5) . ?
Ni1 N2 2.079(5) 3_666 ?
Ni1 N3 2.084(5) 2_655 ?
Ni1 O7 2.104(5) . ?
Ni1 O8 2.152(5) . ?
O1 C7 1.353(8) . ?
O1 C8 1.411(8) . ?
O1A C4A 1.379(9) . ?
O1A C1A 1.440(10) . ?
O2A C2A 1.438(10) . ?
O2A C3A 1.452(10) . ?
C1A C2A 1.516(10) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.484(10) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
O3A C8A 1.424(10) . ?
O3A C5A 1.441(10) . ?
O4A C6A 1.439(10) . ?
O4A C7A 1.454(10) . ?
C5A C6A 1.522(10) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A C8A 1.520(10) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
O1B C4B 1.422(9) . ?
O1B C1B 1.430(9) . ?
O2B C3B 1.406(9) . ?
O2B C2B 1.414(10) . ?
C1B C2B 1.508(10) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.520(10) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
O3B C8B 1.430(10) . ?
O3B C5B 1.433(10) . ?
O4B C6B 1.429(10) . ?
O4B C7B 1.432(10) . ?
C5B C6B 1.510(10) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B C8B 1.514(10) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
O1C C4C 1.420(9) . ?
O1C C1C 1.436(10) . ?
O2C C3C 1.420(10) . ?
O2C C2C 1.422(9) . ?
C1C C2C 1.511(10) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C3C C4C 1.511(10) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
O3C C8C 1.445(10) . ?
O3C C5C 1.460(10) . ?
O4C C7C 1.443(10) . ?
O4C C6C 1.451(10) . ?
C5C C6C 1.522(10) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C7C C8C 1.511(10) . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C8C H8CA 0.9700 . ?
C8C H8CB 0.9700 . ?
C1D O1D 1.449(10) . ?
C1D C2D 1.505(10) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C2D O1D 1.36(2) 3_666 ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
O1E C2E 1.33(5) 3_766 ?
O1E C1E 1.46(5) . ?
C1E C2E 1.510(10) . ?
C1E H1E1 0.9700 . ?
C1E H1E2 0.9700 . ?
C2E H2E1 0.9700 . ?
C2E H2E2 0.9700 . ?
O2E C4E 1.38(4) 3_766 ?
O2E C3E 1.431(10) . ?
C3E C4E 1.511(10) . ?
C3E H3E1 0.9700 . ?
C3E H3E2 0.9700 . ?
C4E H4E1 0.9700 . ?
C4E H4E2 0.9700 . ?
N1 C16 1.320(8) . ?
N1 C15 1.365(8) . ?
C1 C6 1.375(9) . ?
C1 C2 1.383(9) . ?
C1 C7 1.480(9) . ?
O2 C7 1.201(8) . ?
N2 C26 1.320(8) . ?
N2 C25 1.382(8) . ?
C2 C3 1.371(9) . ?
C2 H2 0.9300 . ?
O3 C17 1.360(7) . ?
O3 C18 1.401(7) . ?
N3 C36 1.316(8) . ?
N3 C35 1.373(8) . ?
C3 C4 1.393(8) . ?
C3 C17 1.475(9) . ?
O4 C17 1.189(8) . ?
N4 O9 1.210(8) . ?
N4 O8 1.258(8) . ?
N4 O7 1.296(8) . ?
C4 C5 1.382(9) . ?
C4 H4 0.9300 . ?
O5 C27 1.354(8) . ?
O5 C28 1.413(8) . ?
N5 O12 1.245(9) . ?
N5 O11 1.247(9) . ?
N5 O10 1.277(8) . ?
C5 C6 1.386(9) . ?
C5 C27 1.471(9) . ?
O6 C27 1.200(8) . ?
C6 H6 0.9300 . ?
C8 C9 1.345(9) . ?
C8 C13 1.393(9) . ?
C9 C10 1.410(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.335(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(9) . ?
C11 H11 0.9300 . ?
C12 C16 1.386(9) . ?
C12 C13 1.419(9) . ?
C13 C14 1.421(9) . ?
C14 C15 1.337(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.370(9) . ?
C18 C23 1.403(8) . ?
C19 C20 1.395(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(8) . ?
C21 H21 0.9300 . ?
C22 C26 1.397(8) . ?
C22 C23 1.409(8) . ?
C23 C24 1.406(9) . ?
C24 C25 1.338(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.356(10) . ?
C28 C33 1.400(9) . ?
C29 C30 1.403(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.407(9) . ?
C32 C36 1.422(9) . ?
C33 C34 1.401(9) . ?
C34 C35 1.322(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Ni1 N1 91.0(2) . . ?
O10 Ni1 N2 85.7(2) . 3_666 ?
N1 Ni1 N2 93.7(2) . 3_666 ?
O10 Ni1 N3 92.0(2) . 2_655 ?
N1 Ni1 N3 86.7(2) . 2_655 ?
N2 Ni1 N3 177.6(2) 3_666 2_655 ?
O10 Ni1 O7 170.73(19) . . ?
N1 Ni1 O7 96.9(2) . . ?
N2 Ni1 O7 89.1(2) 3_666 . ?
N3 Ni1 O7 93.2(2) 2_655 . ?
O10 Ni1 O8 111.4(2) . . ?
N1 Ni1 O8 157.5(2) . . ?
N2 Ni1 O8 86.1(2) 3_666 . ?
N3 Ni1 O8 94.5(2) 2_655 . ?
O7 Ni1 O8 60.6(2) . . ?
C7 O1 C8 115.4(5) . . ?
C4A O1A C1A 100.3(17) . . ?
C2A O2A C3A 111.3(19) . . ?
O1A C1A C2A 116(2) . . ?
O1A C1A H1A1 108.2 . . ?
C2A C1A H1A1 108.2 . . ?
O1A C1A H1A2 108.2 . . ?
C2A C1A H1A2 108.2 . . ?
H1A1 C1A H1A2 107.3 . . ?
O2A C2A C1A 102.1(18) . . ?
O2A C2A H2A1 111.3 . . ?
C1A C2A H2A1 111.3 . . ?
O2A C2A H2A2 111.3 . . ?
C1A C2A H2A2 111.3 . . ?
H2A1 C2A H2A2 109.2 . . ?
O2A C3A C4A 111.3(17) . . ?
O2A C3A H3A1 109.4 . . ?
C4A C3A H3A1 109.4 . . ?
O2A C3A H3A2 109.4 . . ?
C4A C3A H3A2 109.4 . . ?
H3A1 C3A H3A2 108.0 . . ?
O1A C4A C3A 126.1(16) . . ?
O1A C4A H4A1 105.8 . . ?
C3A C4A H4A1 105.8 . . ?
O1A C4A H4A2 105.8 . . ?
C3A C4A H4A2 105.8 . . ?
H4A1 C4A H4A2 106.2 . . ?
C8A O3A C5A 109.6(10) . . ?
C6A O4A C7A 107.9(10) . . ?
O3A C5A C6A 117.8(19) . . ?
O3A C5A H5AA 107.8 . . ?
C6A C5A H5AA 107.8 . . ?
O3A C5A H5AB 107.8 . . ?
C6A C5A H5AB 107.8 . . ?
H5AA C5A H5AB 107.2 . . ?
O4A C6A C5A 118(2) . . ?
O4A C6A H6AA 107.8 . . ?
C5A C6A H6AA 107.8 . . ?
O4A C6A H6AB 107.8 . . ?
C5A C6A H6AB 107.8 . . ?
H6AA C6A H6AB 107.1 . . ?
O4A C7A C8A 114(2) . . ?
O4A C7A H7AA 108.7 . . ?
C8A C7A H7AA 108.7 . . ?
O4A C7A H7AB 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
H7AA C7A H7AB 107.6 . . ?
O3A C8A C7A 110.0(10) . . ?
O3A C8A H8AA 109.7 . . ?
C7A C8A H8AA 109.7 . . ?
O3A C8A H8AB 109.7 . . ?
C7A C8A H8AB 109.7 . . ?
H8AA C8A H8AB 108.2 . . ?
C4B O1B C1B 111.7(13) . . ?
C3B O2B C2B 116.9(16) . . ?
O1B C1B C2B 114.1(14) . . ?
O1B C1B H1BA 108.7 . . ?
C2B C1B H1BA 108.7 . . ?
O1B C1B H1BB 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
O2B C2B C1B 106.6(14) . . ?
O2B C2B H2BA 110.4 . . ?
C1B C2B H2BA 110.4 . . ?
O2B C2B H2BB 110.4 . . ?
C1B C2B H2BB 110.4 . . ?
H2BA C2B H2BB 108.6 . . ?
O2B C3B C4B 109.6(14) . . ?
O2B C3B H3BA 109.8 . . ?
C4B C3B H3BA 109.8 . . ?
O2B C3B H3BB 109.8 . . ?
C4B C3B H3BB 109.8 . . ?
H3BA C3B H3BB 108.2 . . ?
O1B C4B C3B 105.5(14) . . ?
O1B C4B H4BA 110.6 . . ?
C3B C4B H4BA 110.6 . . ?
O1B C4B H4BB 110.6 . . ?
C3B C4B H4BB 110.6 . . ?
H4BA C4B H4BB 108.8 . . ?
C8B O3B C5B 110.1(11) . . ?
C6B O4B C7B 110.4(11) . . ?
O3B C5B C6B 113(6) . . ?
O3B C5B H5BA 108.9 . . ?
C6B C5B H5BA 108.9 . . ?
O3B C5B H5BB 108.9 . . ?
C6B C5B H5BB 108.9 . . ?
H5BA C5B H5BB 107.7 . . ?
O4B C6B C5B 111(2) . . ?
O4B C6B H6BA 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
O4B C6B H6BB 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
O4B C7B C8B 117(4) . . ?
O4B C7B H7BA 108.2 . . ?
C8B C7B H7BA 108.2 . . ?
O4B C7B H7BB 108.2 . . ?
C8B C7B H7BB 108.2 . . ?
H7BA C7B H7BB 107.3 . . ?
O3B C8B C7B 110.3(11) . . ?
O3B C8B H8BA 109.6 . . ?
C7B C8B H8BA 109.6 . . ?
O3B C8B H8BB 109.6 . . ?
C7B C8B H8BB 109.6 . . ?
H8BA C8B H8BB 108.1 . . ?
C4C O1C C1C 110.9(9) . . ?
C3C O2C C2C 112.0(9) . . ?
O1C C1C C2C 110.5(10) . . ?
O1C C1C H1CA 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
O1C C1C H1CB 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 108.1 . . ?
O2C C2C C1C 111.0(9) . . ?
O2C C2C H2CA 109.4 . . ?
C1C C2C H2CA 109.4 . . ?
O2C C2C H2CB 109.4 . . ?
C1C C2C H2CB 109.4 . . ?
H2CA C2C H2CB 108.0 . . ?
O2C C3C C4C 111.5(11) . . ?
O2C C3C H3CA 109.3 . . ?
C4C C3C H3CA 109.3 . . ?
O2C C3C H3CB 109.3 . . ?
C4C C3C H3CB 109.3 . . ?
H3CA C3C H3CB 108.0 . . ?
O1C C4C C3C 111.9(9) . . ?
O1C C4C H4CA 109.2 . . ?
C3C C4C H4CA 109.2 . . ?
O1C C4C H4CB 109.2 . . ?
C3C C4C H4CB 109.2 . . ?
H4CA C4C H4CB 107.9 . . ?
C8C O3C C5C 100(3) . . ?
C7C O4C C6C 105(2) . . ?
O3C C5C C6C 108.2(10) . . ?
O3C C5C H5CA 110.1 . . ?
C6C C5C H5CA 110.1 . . ?
O3C C5C H5CB 110.1 . . ?
C6C C5C H5CB 110.1 . . ?
H5CA C5C H5CB 108.4 . . ?
O4C C6C C5C 108.2(10) . . ?
O4C C6C H6CA 110.1 . . ?
C5C C6C H6CA 110.1 . . ?
O4C C6C H6CB 110.1 . . ?
C5C C6C H6CB 110.1 . . ?
H6CA C6C H6CB 108.4 . . ?
O4C C7C C8C 126(3) . . ?
O4C C7C H7CA 105.8 . . ?
C8C C7C H7CA 105.8 . . ?
O4C C7C H7CB 105.8 . . ?
C8C C7C H7CB 105.8 . . ?
H7CA C7C H7CB 106.2 . . ?
O3C C8C C7C 97(3) . . ?
O3C C8C H8CA 112.3 . . ?
C7C C8C H8CA 112.3 . . ?
O3C C8C H8CB 112.3 . . ?
C7C C8C H8CB 112.3 . . ?
H8CA C8C H8CB 109.9 . . ?
O1D C1D C2D 112.5(18) . . ?
O1D C1D H1DA 109.1 . . ?
C2D C1D H1DA 109.1 . . ?
O1D C1D H1DB 109.1 . . ?
C2D C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.8 . . ?
O1D C2D C1D 101.6(19) 3_666 . ?
O1D C2D H2D1 111.5 3_666 . ?
C1D C2D H2D1 111.5 . . ?
O1D C2D H2D2 111.5 3_666 . ?
C1D C2D H2D2 111.5 . . ?
H2D1 C2D H2D2 109.3 . . ?
C2D O1D C1D 119(2) 3_666 . ?
C2E O1E C1E 111(4) 3_766 . ?
O1E C1E C2E 109(3) . . ?
O1E C1E H1E1 110.0 . . ?
C2E C1E H1E1 110.0 . . ?
O1E C1E H1E2 110.0 . . ?
C2E C1E H1E2 110.0 . . ?
H1E1 C1E H1E2 108.3 . . ?
O1E C2E C1E 105(4) 3_766 . ?
O1E C2E H2E1 110.7 3_766 . ?
C1E C2E H2E1 110.7 . . ?
O1E C2E H2E2 110.7 3_766 . ?
C1E C2E H2E2 110.7 . . ?
H2E1 C2E H2E2 108.8 . . ?
C4E O2E C3E 118(3) 3_766 . ?
O2E C3E C4E 110.4(11) . . ?
O2E C3E H3E1 109.6 . . ?
C4E C3E H3E1 109.6 . . ?
O2E C3E H3E2 109.6 . . ?
C4E C3E H3E2 109.6 . . ?
H3E1 C3E H3E2 108.1 . . ?
O2E C4E C3E 107(3) 3_766 . ?
O2E C4E H4E1 110.3 3_766 . ?
C3E C4E H4E1 110.3 . . ?
O2E C4E H4E2 110.3 3_766 . ?
C3E C4E H4E2 110.3 . . ?
H4E1 C4E H4E2 108.6 . . ?
C16 N1 C15 117.2(6) . . ?
C16 N1 Ni1 121.4(4) . . ?
C15 N1 Ni1 121.4(4) . . ?
C6 C1 C2 119.8(6) . . ?
C6 C1 C7 119.3(6) . . ?
C2 C1 C7 120.9(6) . . ?
C26 N2 C25 116.8(5) . . ?
C26 N2 Ni1 120.0(4) . 3_666 ?
C25 N2 Ni1 122.7(4) . 3_666 ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C17 O3 C18 117.8(5) . . ?
C36 N3 C35 116.8(6) . . ?
C36 N3 Ni1 124.2(5) . 2_645 ?
C35 N3 Ni1 118.7(4) . 2_645 ?
C2 C3 C4 120.2(6) . . ?
C2 C3 C17 121.7(5) . . ?
C4 C3 C17 118.1(6) . . ?
O9 N4 O8 124.6(8) . . ?
O9 N4 O7 121.0(8) . . ?
O8 N4 O7 114.3(6) . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C27 O5 C28 117.9(5) . . ?
O12 N5 O11 123.7(7) . . ?
O12 N5 O10 119.3(7) . . ?
O11 N5 O10 116.9(8) . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 C27 121.5(6) . . ?
C6 C5 C27 118.4(6) . . ?
C1 C6 C5 120.1(6) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N4 O7 Ni1 93.1(4) . . ?
O2 C7 O1 123.6(6) . . ?
O2 C7 C1 125.0(7) . . ?
O1 C7 C1 111.4(6) . . ?
N4 O8 Ni1 92.0(4) . . ?
C9 C8 C13 122.5(6) . . ?
C9 C8 O1 119.1(6) . . ?
C13 C8 O1 118.3(6) . . ?
C8 C9 C10 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N5 O10 Ni1 121.3(5) . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C16 C12 C11 123.5(6) . . ?
C16 C12 C13 118.1(6) . . ?
C11 C12 C13 118.4(6) . . ?
C8 C13 C12 118.0(6) . . ?
C8 C13 C14 125.1(6) . . ?
C12 C13 C14 116.9(6) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 N1 123.9(6) . . ?
C14 C15 H15 118.0 . . ?
N1 C15 H15 118.0 . . ?
N1 C16 C12 124.3(6) . . ?
N1 C16 H16 117.9 . . ?
C12 C16 H16 117.9 . . ?
O4 C17 O3 122.8(6) . . ?
O4 C17 C3 127.3(6) . . ?
O3 C17 C3 109.9(5) . . ?
C19 C18 O3 119.4(5) . . ?
C19 C18 C23 121.4(6) . . ?
O3 C18 C23 118.9(5) . . ?
C18 C19 C20 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C26 C22 C21 123.0(5) . . ?
C26 C22 C23 117.5(5) . . ?
C21 C22 C23 119.5(5) . . ?
C18 C23 C24 124.3(5) . . ?
C18 C23 C22 118.4(5) . . ?
C24 C23 C22 117.3(5) . . ?
C25 C24 C23 120.9(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 N2 122.7(6) . . ?
C24 C25 H25 118.7 . . ?
N2 C25 H25 118.7 . . ?
N2 C26 C22 124.7(6) . . ?
N2 C26 H26 117.6 . . ?
C22 C26 H26 117.6 . . ?
O6 C27 O5 124.1(6) . . ?
O6 C27 C5 122.6(7) . . ?
O5 C27 C5 113.2(6) . . ?
C29 C28 C33 121.8(6) . . ?
C29 C28 O5 117.1(6) . . ?
C33 C28 O5 120.9(6) . . ?
C28 C29 C30 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.1(7) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 121.4(7) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 120.1(6) . . ?
C31 C32 C36 122.7(6) . . ?
C33 C32 C36 117.3(6) . . ?
C28 C33 C34 126.8(6) . . ?
C28 C33 C32 117.3(6) . . ?
C34 C33 C32 115.9(6) . . ?
C35 C34 C33 123.2(6) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C34 C35 N3 122.2(6) . . ?
C34 C35 H35 118.9 . . ?
N3 C35 H35 118.9 . . ?
N3 C36 C32 124.7(6) . . ?
N3 C36 H36 117.7 . . ?
C32 C36 H36 117.7 . . ?

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
C4A O1A C1A C2A -60(2) . . . . ?
C3A O2A C2A C1A -60(3) . . . . ?
O1A C1A C2A O2A 74(3) . . . . ?
C2A O2A C3A C4A 45(3) . . . . ?
C1A O1A C4A C3A 42(3) . . . . ?
O2A C3A C4A O1A -38(3) . . . . ?
C8A O3A C5A C6A -7(5) . . . . ?
C7A O4A C6A C5A -20(6) . . . . ?
O3A C5A C6A O4A 45(6) . . . . ?
C6A O4A C7A C8A -33(5) . . . . ?
C5A O3A C8A C7A -44(3) . . . . ?
O4A C7A C8A O3A 72(3) . . . . ?
C4B O1B C1B C2B 58(2) . . . . ?
C3B O2B C2B C1B 51(2) . . . . ?
O1B C1B C2B O2B -49(2) . . . . ?
C2B O2B C3B C4B -60(2) . . . . ?
C1B O1B C4B C3B -60.6(16) . . . . ?
O2B C3B C4B O1B 60(2) . . . . ?
C8B O3B C5B C6B -62(7) . . . . ?
C7B O4B C6B C5B 6(11) . . . . ?
O3B C5B C6B O4B 52(11) . . . . ?
C6B O4B C7B C8B -55(10) . . . . ?
C5B O3B C8B C7B 14(11) . . . . ?
O4B C7B C8B O3B 45(11) . . . . ?
C4C O1C C1C C2C 57(2) . . . . ?
C3C O2C C2C C1C -1(3) . . . . ?
O1C C1C C2C O2C -56(2) . . . . ?
C2C O2C C3C C4C 54(3) . . . . ?
C1C O1C C4C C3C -3(3) . . . . ?
O2C C3C C4C O1C -53(3) . . . . ?
C8C O3C C5C C6C 90(3) . . . . ?
C7C O4C C6C C5C -29(4) . . . . ?
O3C C5C C6C O4C -34(4) . . . . ?
C6C O4C C7C C8C 56(5) . . . . ?
C5C O3C C8C C7C -61(3) . . . . ?
O4C C7C C8C O3C -6(6) . . . . ?
O1D C1D C2D O1D 51(3) . . . 3_666 ?
C2D C1D O1D C2D -61(3) . . . 3_666 ?
C2E O1E C1E C2E 65(6) 3_766 . . . ?
O1E C1E C2E O1E -61(7) . . . 3_766 ?
C4E O2E C3E C4E 57(5) 3_766 . . . ?
O2E C3E C4E O2E -51(5) . . . 3_766 ?
C6 C1 C2 C3 4.7(10) . . . . ?
C7 C1 C2 C3 -173.9(6) . . . . ?
C1 C2 C3 C4 -2.8(10) . . . . ?
C1 C2 C3 C17 174.5(6) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C17 C3 C4 C5 -179.0(6) . . . . ?
C3 C4 C5 C6 4.1(10) . . . . ?
C3 C4 C5 C27 -175.5(6) . . . . ?
C2 C1 C6 C5 -2.2(10) . . . . ?
C7 C1 C6 C5 176.4(6) . . . . ?
C4 C5 C6 C1 -2.2(10) . . . . ?
C27 C5 C6 C1 177.4(6) . . . . ?
O9 N4 O7 Ni1 -179.9(6) . . . . ?
O8 N4 O7 Ni1 -1.0(5) . . . . ?
C8 O1 C7 O2 2.4(11) . . . . ?
C8 O1 C7 C1 -176.1(5) . . . . ?
C6 C1 C7 O2 -24.9(12) . . . . ?
C2 C1 C7 O2 153.7(8) . . . . ?
C6 C1 C7 O1 153.6(6) . . . . ?
C2 C1 C7 O1 -27.8(9) . . . . ?
O9 N4 O8 Ni1 179.9(6) . . . . ?
O7 N4 O8 Ni1 1.0(5) . . . . ?
C7 O1 C8 C9 -112.5(7) . . . . ?
C7 O1 C8 C13 71.9(8) . . . . ?
C13 C8 C9 C10 -0.9(11) . . . . ?
O1 C8 C9 C10 -176.3(7) . . . . ?
O12 N5 O10 Ni1 -13.5(8) . . . . ?
O11 N5 O10 Ni1 169.5(5) . . . . ?
C8 C9 C10 C11 -3.5(13) . . . . ?
C9 C10 C11 C12 4.3(13) . . . . ?
C10 C11 C12 C16 178.0(8) . . . . ?
C10 C11 C12 C13 -0.8(11) . . . . ?
C9 C8 C13 C12 4.2(10) . . . . ?
O1 C8 C13 C12 179.7(5) . . . . ?
C9 C8 C13 C14 -176.6(7) . . . . ?
O1 C8 C13 C14 -1.1(10) . . . . ?
C16 C12 C13 C8 177.8(6) . . . . ?
C11 C12 C13 C8 -3.3(10) . . . . ?
C16 C12 C13 C14 -1.4(9) . . . . ?
C11 C12 C13 C14 177.5(6) . . . . ?
C8 C13 C14 C15 -178.4(7) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C13 C14 C15 N1 -0.2(11) . . . . ?
C16 N1 C15 C14 0.4(10) . . . . ?
Ni1 N1 C15 C14 176.7(5) . . . . ?
C15 N1 C16 C12 -1.1(10) . . . . ?
Ni1 N1 C16 C12 -177.4(5) . . . . ?
C11 C12 C16 N1 -177.1(6) . . . . ?
C13 C12 C16 N1 1.7(10) . . . . ?
C18 O3 C17 O4 1.3(9) . . . . ?
C18 O3 C17 C3 179.2(5) . . . . ?
C2 C3 C17 O4 178.1(7) . . . . ?
C4 C3 C17 O4 -4.6(10) . . . . ?
C2 C3 C17 O3 0.4(8) . . . . ?
C4 C3 C17 O3 177.7(5) . . . . ?
C17 O3 C18 C19 100.5(7) . . . . ?
C17 O3 C18 C23 -86.0(7) . . . . ?
O3 C18 C19 C20 175.1(6) . . . . ?
C23 C18 C19 C20 1.7(10) . . . . ?
C18 C19 C20 C21 -3.0(10) . . . . ?
C19 C20 C21 C22 1.8(10) . . . . ?
C20 C21 C22 C26 -179.4(6) . . . . ?
C20 C21 C22 C23 0.5(10) . . . . ?
C19 C18 C23 C24 -179.5(6) . . . . ?
O3 C18 C23 C24 7.1(9) . . . . ?
C19 C18 C23 C22 0.6(9) . . . . ?
O3 C18 C23 C22 -172.8(5) . . . . ?
C26 C22 C23 C18 178.2(6) . . . . ?
C21 C22 C23 C18 -1.7(9) . . . . ?
C26 C22 C23 C24 -1.7(8) . . . . ?
C21 C22 C23 C24 178.4(6) . . . . ?
C18 C23 C24 C25 -179.9(6) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
C23 C24 C25 N2 1.8(11) . . . . ?
C26 N2 C25 C24 -1.7(10) . . . . ?
Ni1 N2 C25 C24 170.3(5) 3_666 . . . ?
C25 N2 C26 C22 -0.2(9) . . . . ?
Ni1 N2 C26 C22 -172.4(5) 3_666 . . . ?
C21 C22 C26 N2 -178.2(6) . . . . ?
C23 C22 C26 N2 1.9(10) . . . . ?
C28 O5 C27 O6 -0.4(10) . . . . ?
C28 O5 C27 C5 -178.7(6) . . . . ?
C4 C5 C27 O6 153.1(7) . . . . ?
C6 C5 C27 O6 -26.5(10) . . . . ?
C4 C5 C27 O5 -28.6(9) . . . . ?
C6 C5 C27 O5 151.8(6) . . . . ?
C27 O5 C28 C29 -114.2(7) . . . . ?
C27 O5 C28 C33 69.9(8) . . . . ?
C33 C28 C29 C30 -1.8(12) . . . . ?
O5 C28 C29 C30 -177.6(6) . . . . ?
C28 C29 C30 C31 0.0(12) . . . . ?
C29 C30 C31 C32 1.1(12) . . . . ?
C30 C31 C32 C33 -0.4(11) . . . . ?
C30 C31 C32 C36 -178.9(7) . . . . ?
C29 C28 C33 C34 -178.6(7) . . . . ?
O5 C28 C33 C34 -2.9(11) . . . . ?
C29 C28 C33 C32 2.4(11) . . . . ?
O5 C28 C33 C32 178.1(6) . . . . ?
C31 C32 C33 C28 -1.3(10) . . . . ?
C36 C32 C33 C28 177.3(6) . . . . ?
C31 C32 C33 C34 179.5(7) . . . . ?
C36 C32 C33 C34 -1.8(10) . . . . ?
C28 C33 C34 C35 -178.9(7) . . . . ?
C32 C33 C34 C35 0.2(11) . . . . ?
C33 C34 C35 N3 1.8(12) . . . . ?
C36 N3 C35 C34 -2.0(10) . . . . ?
Ni1 N3 C35 C34 -176.6(6) 2_645 . . . ?
C35 N3 C36 C32 0.2(10) . . . . ?
Ni1 N3 C36 C32 174.4(5) 2_645 . . . ?
C31 C32 C36 N3 -179.7(7) . . . . ?
C33 C32 C36 N3 1.7(11) . . . . ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.192

