# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2346091'
loop_
_audit_author_name
_audit_author_address
'Eustina Batisai'
;University of Venda
South Africa
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64.85 H54.65 N6.95 O16.95 Zn2'
_chemical_formula_weight         1333.24

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7978(7)
_cell_length_b                   14.4468(8)
_cell_length_c                   16.7912(9)
_cell_angle_alpha                77.112(2)
_cell_angle_beta                 80.384(2)
_cell_angle_gamma                67.400(2)
_cell_volume                     2999.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7455
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.18

_exptl_crystal_description       shard
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13209
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.499
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13209
_reflns_number_gt                10048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+4.1483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13209
_refine_ls_number_parameters     914
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.968
_refine_ls_shift/su_max          2.314
_refine_ls_shift/su_mean         0.025

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
Zn01 Zn -0.57860(4) 1.03616(4) 0.44091(3) 0.01993(12) Uani 1 1 d . . . . .
Zn02 Zn 0.53694(4) 0.92534(4) -0.05539(3) 0.02045(12) Uani 1 1 d . . . . .
O69 O -0.5002(3) 0.0523(2) 0.85617(18) 0.0258(7) Uani 1 1 d . . . . .
O54 O -0.4404(3) 0.8280(3) 0.5668(2) 0.0320(8) Uani 1 1 d . . . . .
O51 O -0.4458(3) 0.9955(3) 0.36170(19) 0.0294(7) Uani 1 1 d . . . . .
O61 O -0.5990(3) 0.4600(3) 0.5981(2) 0.0342(8) Uani 1 1 d . . . . .
O35 O 0.3208(3) 1.0604(3) 0.0559(2) 0.0389(9) Uani 1 1 d . . . . .
N29 N 0.6952(3) 0.9112(3) 0.6344(2) 0.0221(8) Uani 1 1 d . . . . .
O50 O -0.3255(3) 0.9367(3) 0.4524(2) 0.0379(9) Uani 1 1 d . . . . .
O52 O -0.5627(3) 0.8891(3) 0.4777(2) 0.0387(9) Uani 1 1 d . . . . .
N1 N 0.5858(3) 0.8098(3) -0.1196(2) 0.0247(8) Uani 1 1 d . . . . .
O70 O -0.5608(3) 0.1645(3) 0.9420(2) 0.0403(9) Uani 1 1 d . . . . .
O42 O -0.0356(3) 0.8698(4) 0.1191(2) 0.0487(10) Uani 1 1 d . . . . .
O33 O 0.3827(3) 0.9458(3) -0.0273(2) 0.0409(9) Uani 1 1 d . . . . .
O00F O 0.8275(3) 0.5559(3) 0.6399(2) 0.0500(10) Uani 1 1 d . . . . .
C49 C -0.3533(4) 0.9584(3) 0.3810(3) 0.0244(10) Uani 1 1 d . . . . .
C55 C -0.5289(4) 0.7226(3) 0.5507(3) 0.0258(9) Uani 1 1 d . . . . .
O00I O 1.0143(4) 0.7387(4) 0.4742(3) 0.0611(12) Uani 1 1 d . . . . .
C36 C 0.2165(4) 0.9681(4) 0.0445(3) 0.0322(11) Uani 1 1 d . . . . .
C43 C -0.1104(4) 0.8985(5) 0.1837(3) 0.0367(12) Uani 1 1 d . . . . .
C65 C -0.5531(4) 0.2275(3) 0.8003(3) 0.0233(9) Uani 1 1 d . . . . .
C64 C -0.5521(4) 0.2116(4) 0.7211(3) 0.0253(9) Uani 1 1 d . . . . .
H64 H -0.541320 0.145421 0.712458 0.030 Uiso 1 1 calc R U . . .
C62 C -0.5779(4) 0.3856(3) 0.6676(3) 0.0275(9) Uani 1 1 d . . . . .
O00O O 0.9470(4) 0.6498(4) -0.0891(3) 0.0646(13) Uani 1 1 d . . . . .
C53 C -0.5081(4) 0.8198(3) 0.5305(3) 0.0264(10) Uani 1 1 d . . . . .
C68 C -0.5374(4) 0.1414(4) 0.8716(3) 0.0247(10) Uani 1 1 d . . . . .
C41 C 0.1277(4) 1.0281(5) 0.0881(3) 0.0358(12) Uani 1 1 d . . . . .
H41 H 0.126090 1.089897 0.100238 0.043 Uiso 1 1 calc R U . . .
C58 C -0.5725(4) 0.5451(3) 0.5884(3) 0.0295(10) Uani 1 1 d . . . . .
C63 C -0.5665(4) 0.2902(4) 0.6557(3) 0.0288(10) Uani 1 1 d . . . . .
H63 H -0.568672 0.279162 0.602467 0.035 Uiso 1 1 calc R U . . .
N24 N 0.9306(3) 0.6494(4) 0.5738(3) 0.0395(10) Uani 1 1 d . . . . .
C46 C -0.2665(4) 0.9366(4) 0.3123(3) 0.0264(10) Uani 1 1 d . . . . .
C56 C -0.6174(4) 0.7203(4) 0.5237(3) 0.0343(11) Uani 1 1 d . . . . .
H56 H -0.662063 0.779394 0.491439 0.041 Uiso 1 1 calc R U . . .
C60 C -0.4616(4) 0.6353(3) 0.5954(3) 0.0267(10) Uani 1 1 d . . . . .
H60 H -0.400313 0.636445 0.613219 0.032 Uiso 1 1 calc R U . . .
N8 N 0.8381(4) 0.5618(4) -0.0224(3) 0.0472(12) Uani 1 1 d . . . . .
C2 C 0.5519(4) 0.8142(4) -0.1905(3) 0.0319(11) Uani 1 1 d . . . . .
H2 H 0.496498 0.873711 -0.212060 0.038 Uiso 1 1 calc R U . . .
O010 O 0.7393(4) 0.4890(4) 0.0770(3) 0.0704(14) Uani 1 1 d . . . . .
C45 C -0.2901(4) 0.9385(4) 0.2339(3) 0.0287(10) Uani 1 1 d . . . . .
H45 H -0.361146 0.954470 0.224249 0.034 Uiso 1 1 calc R U . . .
C59 C -0.4833(4) 0.5460(4) 0.6143(3) 0.0286(10) Uani 1 1 d . . . . .
H59 H -0.437131 0.486300 0.644846 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3133(4) 0.9940(4) 0.0230(3) 0.0301(11) Uani 1 1 d . . . . .
C28 C 0.7768(4) 0.8289(4) 0.6174(3) 0.0281(10) Uani 1 1 d . . . . .
H28 H 0.779315 0.805325 0.568377 0.034 Uiso 1 1 calc R U . . .
C15 C 0.8539(5) 0.5669(5) 0.1102(4) 0.0426(13) Uani 1 1 d . . . . .
C44 C -0.2124(4) 0.9177(4) 0.1708(3) 0.0329(11) Uani 1 1 d . . . . .
H44 H -0.229085 0.916558 0.118450 0.039 Uiso 1 1 calc R U . . .
C67 C -0.5788(4) 0.4037(4) 0.7450(3) 0.0329(11) Uani 1 1 d . . . . .
H67 H -0.587259 0.469538 0.753028 0.039 Uiso 1 1 calc R U . . .
N72 N 1.2600(5) 0.7181(5) 0.2608(4) 0.0593(15) Uani 1 1 d . . . . .
C30 C 0.6916(4) 0.9442(4) 0.7039(3) 0.0331(11) Uani 1 1 d . . . . .
H30 H 0.633480 1.002312 0.716961 0.040 Uiso 1 1 calc R U . . .
C9 C 0.9061(5) 0.6152(5) -0.0262(4) 0.0512(16) Uani 1 1 d . . . . .
C57 C -0.6414(4) 0.6328(4) 0.5434(3) 0.0360(11) Uani 1 1 d . . . . .
H57 H -0.703566 0.632158 0.526617 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8916(4) 0.5919(4) 0.3220(3) 0.0340(11) Uani 1 1 d . . . . .
C13 C 0.9014(4) 0.5972(4) 0.2308(3) 0.0382(12) Uani 1 1 d . . . . .
C47 C -0.1627(4) 0.9146(5) 0.3245(3) 0.0402(13) Uani 1 1 d . . . . .
H47 H -0.144959 0.911087 0.377721 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8580(4) 0.7761(4) 0.6674(3) 0.0322(11) Uani 1 1 d . . . . .
C40 C 0.0421(4) 0.9979(5) 0.1137(3) 0.0401(13) Uani 1 1 d . . . . .
H40 H -0.019117 1.039432 0.141986 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9239(4) 0.6375(4) 0.4407(3) 0.0378(11) Uani 1 1 d . . . . .
C37 C 0.2166(5) 0.8809(5) 0.0262(4) 0.0521(16) Uani 1 1 d . . . . .
H37 H 0.275487 0.841638 -0.005617 0.062 Uiso 1 1 calc R U . . .
C18 C 0.8358(5) 0.5367(5) 0.3739(4) 0.0419(13) Uani 1 1 d . . . . .
H18 H 0.805963 0.500840 0.350397 0.050 Uiso 1 1 calc R U . . .
C39 C 0.0468(4) 0.9069(5) 0.0978(3) 0.0397(13) Uani 1 1 d . . . . .
C3 C 0.5952(5) 0.7341(4) -0.2337(3) 0.0395(12) Uani 1 1 d . . . . .
H3 H 0.569204 0.738428 -0.283867 0.047 Uiso 1 1 calc R U . . .
C66 C -0.5671(4) 0.3241(4) 0.8110(3) 0.0314(11) Uani 1 1 d . . . . .
H66 H -0.568623 0.336163 0.864619 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9135(4) 0.6163(5) 0.0610(3) 0.0430(13) Uani 1 1 d . . . . .
C32 C 0.8535(4) 0.8107(5) 0.7385(3) 0.0397(12) Uani 1 1 d . . . . .
H32 H 0.907515 0.776132 0.774670 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8694(4) 0.5908(4) 0.5777(3) 0.0376(12) Uani 1 1 d . . . . .
C4 C 0.6760(5) 0.6487(4) -0.2034(3) 0.0382(12) Uani 1 1 d . . . . .
H4 H 0.707310 0.593719 -0.232878 0.046 Uiso 1 1 calc R U . . .
C31 C 0.7694(4) 0.8964(4) 0.7568(3) 0.0379(12) Uani 1 1 d . . . . .
H31 H 0.765501 0.921794 0.805274 0.045 Uiso 1 1 calc R U . . .
C14 C 0.8444(4) 0.5567(4) 0.1956(3) 0.0406(12) Uani 1 1 d . . . . .
H14 H 0.800526 0.523366 0.229014 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6646(4) 0.7256(4) -0.0895(3) 0.0310(10) Uani 1 1 d . . . . .
H6 H 0.688831 0.722827 -0.038936 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8677(4) 0.5835(4) 0.4906(3) 0.0385(12) Uani 1 1 d . . . . .
C26 C 0.9472(4) 0.6809(5) 0.6462(4) 0.0453(13) Uani 1 1 d . . . . .
H26A H 1.014102 0.693716 0.635878 0.054 Uiso 1 1 calc R U . . .
H26B H 0.953872 0.624740 0.693651 0.054 Uiso 1 1 calc R U . . .
C48 C -0.0845(4) 0.8978(5) 0.2605(3) 0.0477(15) Uani 1 1 d . . . . .
H48 H -0.013957 0.885905 0.268762 0.057 Uiso 1 1 calc R U . . .
C23 C 0.9640(4) 0.6837(5) 0.4934(4) 0.0420(13) Uani 1 1 d . . . . .
C16 C 0.8018(5) 0.5321(5) 0.0580(4) 0.0485(14) Uani 1 1 d . . . . .
C22 C 0.9368(4) 0.6441(5) 0.3568(4) 0.0400(13) Uani 1 1 d . . . . .
H22 H 0.975355 0.682914 0.323217 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7116(4) 0.6429(4) -0.1292(3) 0.0363(11) Uani 1 1 d . . . . .
C11 C 0.9713(5) 0.6561(5) 0.0935(4) 0.0506(15) Uani 1 1 d . . . . .
H11 H 1.014044 0.689700 0.058850 0.061 Uiso 1 1 calc R U . . .
C38 C 0.1327(5) 0.8482(5) 0.0529(4) 0.0583(18) Uani 1 1 d . . . . .
H38 H 0.134209 0.786585 0.040647 0.070 Uiso 1 1 calc R U . . .
C12 C 0.9652(5) 0.6458(5) 0.1783(4) 0.0498(14) Uani 1 1 d . . . . .
H12 H 1.005251 0.672185 0.201501 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8216(5) 0.5311(4) 0.4585(3) 0.0422(12) Uani 1 1 d . . . . .
H19 H 0.782306 0.493449 0.492698 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8016(6) 0.5496(5) -0.0950(4) 0.0593(18) Uani 1 1 d . . . . .
H7A H 0.778391 0.490577 -0.080551 0.071 Uiso 1 1 calc R U . . .
H7B H 0.861267 0.534582 -0.137975 0.071 Uiso 1 1 calc R U . . .
C71 C 1.2070(7) 0.6808(7) 0.3318(5) 0.079(2) Uani 1 1 d . . . . .
H71C H 1.200824 0.617718 0.324918 0.119 Uiso 1 1 calc R U . . .
H71B H 1.136545 0.731566 0.340967 0.119 Uiso 1 1 calc R U . . .
H71A H 1.246793 0.666948 0.379027 0.119 Uiso 1 1 calc R U . . .
C74 C 1.2801(7) 0.8100(7) 0.2604(5) 0.077(2) Uani 1 1 d . . . . .
H74A H 1.319857 0.799449 0.306916 0.116 Uiso 1 1 calc R U . . .
H74C H 1.212955 0.866948 0.264839 0.116 Uiso 1 1 calc R U . . .
H74B H 1.321154 0.825406 0.209063 0.116 Uiso 1 1 calc R U . . .
O75 O 1.2650(10) 0.6039(7) 0.1863(5) 0.160(4) Uani 1 1 d . . . . .
C73 C 1.2899(9) 0.6743(9) 0.1941(6) 0.100(3) Uani 1 1 d . . . . .
H73 H 1.332355 0.698790 0.150591 0.120 Uiso 1 1 calc R U . . .
O81 O 0.817(4) 0.3121(18) 0.2795(12) 0.34(4) Uani 0.419(14) 1 d D . P A 2
N95 N 0.7761(6) 0.2589(6) 0.2116(5) 0.053(3) Uani 0.661(12) 1 d D . P B 1
C94 C 0.8198(13) 0.3109(11) 0.2370(6) 0.22(2) Uani 0.661(12) 1 d D . P B 1
H94 H 0.869746 0.325562 0.194882 0.266 Uiso 0.661(12) 1 calc R U P B 1
C97 C 0.7178(12) 0.1907(10) 0.2295(12) 0.134(9) Uani 0.661(12) 1 d D . P B 1
H97A H 0.694768 0.181340 0.288254 0.201 Uiso 0.661(12) 1 calc R U P B 1
H97B H 0.763217 0.124661 0.214555 0.201 Uiso 0.661(12) 1 calc R U P B 1
H97C H 0.656054 0.219938 0.197928 0.201 Uiso 0.661(12) 1 calc R U P B 1
C96 C 0.7856(19) 0.2354(16) 0.1304(7) 0.153(10) Uani 0.661(12) 1 d D . P B 1
H96A H 0.718727 0.272993 0.105716 0.230 Uiso 0.661(12) 1 calc R U P B 1
H96B H 0.802979 0.162153 0.134521 0.230 Uiso 0.661(12) 1 calc R U P B 1
H96C H 0.841647 0.255270 0.095981 0.230 Uiso 0.661(12) 1 calc R U P B 1
N83 N 0.7810(10) 0.2190(10) 0.2805(9) 0.073(6) Uani 0.419(14) 1 d D . P A 2
C82 C 0.823(3) 0.266(2) 0.2133(10) 0.28(4) Uiso 0.419(14) 1 d D . P A 2
H82 H 0.844399 0.267422 0.156394 0.338 Uiso 0.419(14) 1 calc R U P A 2
C84 C 0.8440(16) 0.1438(14) 0.3429(11) 0.089(7) Uani 0.419(14) 1 d D . P A 2
H84A H 0.797816 0.131408 0.391783 0.133 Uiso 0.419(14) 1 calc R U P A 2
H84C H 0.894231 0.169091 0.357173 0.133 Uiso 0.419(14) 1 calc R U P A 2
H84B H 0.882553 0.080189 0.321754 0.133 Uiso 0.419(14) 1 calc R U P A 2
C85 C 0.6730(10) 0.2560(17) 0.2600(13) 0.089(8) Uani 0.419(14) 1 d D . P A 2
H85C H 0.648024 0.198965 0.270567 0.133 Uiso 0.419(14) 1 calc R U P A 2
H85A H 0.669604 0.287083 0.201880 0.133 Uiso 0.419(14) 1 calc R U P A 2
H85B H 0.628341 0.306790 0.293717 0.133 Uiso 0.419(14) 1 calc R U P A 2
O88 O 0.998(3) 0.071(3) 0.3042(16) 0.28(2) Uani 0.550(14) 1 d . . P C -3
N90 N 0.9727(17) 0.0297(13) 0.4483(14) 0.117(7) Uani 0.550(14) 1 d . . P C -3
C92 C 1.085(3) -0.025(4) 0.418(7) 0.58(11) Uani 0.550(14) 1 d . . P C -3
H92A H 1.091493 -0.015913 0.358371 0.869 Uiso 0.550(14) 1 calc R U P C -3
H92B H 1.105626 -0.097518 0.441618 0.869 Uiso 0.550(14) 1 calc R U P C -3
H92C H 1.130723 0.003287 0.435583 0.869 Uiso 0.550(14) 1 calc R U P C -3
C89 C 0.924(2) 0.094(2) 0.383(3) 0.20(2) Uani 0.550(14) 1 d . . P C -3
H89 H 0.855684 0.144472 0.385245 0.241 Uiso 0.550(14) 1 calc R U P C -3
C91 C 0.927(4) 0.038(3) 0.537(2) 0.21(2) Uani 0.550(14) 1 d . . P C -3
H91A H 0.849702 0.062215 0.540124 0.320 Uiso 0.550(14) 1 calc R U P C -3
H91B H 0.948268 0.085637 0.556565 0.320 Uiso 0.550(14) 1 calc R U P C -3
H91C H 0.953121 -0.029382 0.571962 0.320 Uiso 0.550(14) 1 calc R U P C -3
O93 O 0.8191(6) 0.3481(6) 0.2969(4) 0.050(2) Uani 0.661(12) 1 d D . P B 1
C76 C 0.4917(17) 0.5329(16) -0.1002(12) 0.072(6) Uani 0.415(9) 1 d . . P D -4
H76A H 0.560335 0.495201 -0.126527 0.108 Uiso 0.415(9) 1 calc R U P D -4
H76B H 0.475431 0.606139 -0.118367 0.108 Uiso 0.415(9) 1 calc R U P D -4
H76C H 0.437142 0.513845 -0.115285 0.108 Uiso 0.415(9) 1 calc R U P D -4
C78 C 0.550(3) 0.400(2) 0.0215(19) 0.118(12) Uani 0.415(9) 1 d . . P D -4
H78A H 0.625058 0.378739 0.003411 0.176 Uiso 0.415(9) 1 calc R U P D -4
H78B H 0.519597 0.356761 0.004610 0.176 Uiso 0.415(9) 1 calc R U P D -4
H78C H 0.539731 0.393651 0.081345 0.176 Uiso 0.415(9) 1 calc R U P D -4
N77 N 0.4947(18) 0.5098(18) -0.0171(11) 0.067(5) Uiso 0.415(9) 1 d . . P D -4
O80 O 0.428(3) 0.6531(14) 0.0130(16) 0.175(14) Uani 0.415(9) 1 d D . P D -4
C79 C 0.464(3) 0.5584(13) 0.034(2) 0.142(15) Uani 0.415(9) 1 d D . P D -4
H79 H 0.465121 0.527667 0.090458 0.170 Uiso 0.415(9) 1 calc R U P D -4


_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
Zn01 O52 2.011(3) . ?
Zn01 N29 2.019(4) 2_576 ?
Zn01 O51 2.044(3) . ?
Zn01 O54 2.051(3) 2_476 ?
Zn01 O50 2.059(3) 2_476 ?
Zn01 Zn01 2.9164(10) 2_476 ?
Zn02 O33 2.021(3) . ?
Zn02 N1 2.024(4) . ?
Zn02 O69 2.036(3) 1_664 ?
Zn02 O70 2.049(3) 2_566 ?
Zn02 O35 2.050(3) 2_675 ?
Zn02 Zn02 2.9359(10) 2_675 ?
O69 C68 1.259(6) . ?
O54 C53 1.251(6) . ?
O51 C49 1.248(6) . ?
O61 C58 1.381(5) . ?
O61 C62 1.384(5) . ?
O35 C34 1.252(6) . ?
N29 C28 1.333(6) . ?
N29 C30 1.342(6) . ?
O50 C49 1.255(6) . ?
O52 C53 1.266(6) . ?
N1 C2 1.331(6) . ?
N1 C6 1.346(6) . ?
O70 C68 1.256(6) . ?
O42 C43 1.383(6) . ?
O42 C39 1.398(6) . ?
O33 C34 1.262(6) . ?
O00F C25 1.211(7) . ?
C49 C46 1.508(6) . ?
C55 C56 1.386(7) . ?
C55 C60 1.389(6) . ?
C55 C53 1.495(6) . ?
O00I C23 1.205(7) . ?
C36 C37 1.361(8) . ?
C36 C41 1.400(7) . ?
C36 C34 1.489(7) . ?
C43 C44 1.372(7) . ?
C43 C48 1.390(7) . ?
C65 C66 1.382(6) . ?
C65 C64 1.396(6) . ?
C65 C68 1.497(6) . ?
C64 C63 1.371(6) . ?
C62 C67 1.379(7) . ?
C62 C63 1.382(6) . ?
O00O C9 1.211(8) . ?
C41 C40 1.383(7) . ?
C58 C59 1.377(7) . ?
C58 C57 1.403(7) . ?
N24 C25 1.394(7) . ?
N24 C23 1.396(7) . ?
N24 C26 1.468(7) . ?
C46 C47 1.384(7) . ?
C46 C45 1.400(7) . ?
C56 C57 1.384(7) . ?
C60 C59 1.391(6) . ?
N8 C16 1.393(8) . ?
N8 C9 1.412(9) . ?
N8 C7 1.461(7) . ?
C2 C3 1.385(8) . ?
O010 C16 1.211(8) . ?
C45 C44 1.370(7) . ?
C28 C27 1.383(7) . ?
C15 C10 1.353(9) . ?
C15 C14 1.399(8) . ?
C15 C16 1.490(8) . ?
C67 C66 1.388(7) . ?
N72 C73 1.336(11) . ?
N72 C71 1.404(10) . ?
N72 C74 1.455(10) . ?
C30 C31 1.377(8) . ?
C9 C10 1.490(8) . ?
C17 C18 1.387(8) . ?
C17 C22 1.408(7) . ?
C17 C13 1.502(7) . ?
C13 C14 1.404(8) . ?
C13 C12 1.409(8) . ?
C47 C48 1.381(7) . ?
C27 C32 1.378(7) . ?
C27 C26 1.518(8) . ?
C40 C39 1.374(8) . ?
C21 C20 1.367(8) . ?
C21 C22 1.377(8) . ?
C21 C23 1.499(7) . ?
C37 C38 1.384(8) . ?
C18 C19 1.390(8) . ?
C39 C38 1.381(8) . ?
C3 C4 1.370(8) . ?
C10 C11 1.378(9) . ?
C32 C31 1.386(8) . ?
C25 C20 1.495(7) . ?
C4 C5 1.388(7) . ?
C6 C5 1.381(7) . ?
C20 C19 1.391(7) . ?
C5 C7 1.515(8) . ?
C11 C12 1.390(8) . ?
O75 C73 1.230(13) . ?
O81 C82 1.3889(9) . ?
O81 N83 1.60(4) . ?
N95 C94 1.2998(10) . ?
N95 C96 1.4500(10) . ?
N95 C97 1.4500(10) . ?
C94 O93 1.2399(10) . ?
C97 C96 1.88(2) . ?
N83 C82 1.3500(7) . ?
N83 C85 1.4498(10) . ?
N83 C84 1.4500(10) . ?
O88 C89 1.55(5) . ?
N90 C89 1.35(3) . ?
N90 C92 1.50(6) . ?
N90 C91 1.53(3) . ?
C76 N77 1.36(3) . ?
C78 N77 1.51(4) . ?
N77 C79 1.16(4) . ?
O80 C79 1.2500(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O52 Zn01 N29 102.54(15) . 2_576 ?
O52 Zn01 O51 90.39(15) . . ?
N29 Zn01 O51 102.65(14) 2_576 . ?
O52 Zn01 O54 160.39(14) . 2_476 ?
N29 Zn01 O54 96.91(15) 2_576 2_476 ?
O51 Zn01 O54 87.80(14) . 2_476 ?
O52 Zn01 O50 86.81(17) . 2_476 ?
N29 Zn01 O50 96.57(14) 2_576 2_476 ?
O51 Zn01 O50 160.72(14) . 2_476 ?
O54 Zn01 O50 88.49(15) 2_476 2_476 ?
O52 Zn01 Zn01 77.43(10) . 2_476 ?
N29 Zn01 Zn01 176.02(11) 2_576 2_476 ?
O51 Zn01 Zn01 81.33(9) . 2_476 ?
O54 Zn01 Zn01 82.99(10) 2_476 2_476 ?
O50 Zn01 Zn01 79.45(10) 2_476 2_476 ?
O33 Zn02 N1 101.36(15) . . ?
O33 Zn02 O69 90.62(15) . 1_664 ?
N1 Zn02 O69 103.51(14) . 1_664 ?
O33 Zn02 O70 86.51(17) . 2_566 ?
N1 Zn02 O70 96.30(15) . 2_566 ?
O69 Zn02 O70 160.16(14) 1_664 2_566 ?
O33 Zn02 O35 159.84(15) . 2_675 ?
N1 Zn02 O35 98.57(16) . 2_675 ?
O69 Zn02 O35 87.66(15) 1_664 2_675 ?
O70 Zn02 O35 88.32(16) 2_566 2_675 ?
O33 Zn02 Zn02 76.24(11) . 2_675 ?
N1 Zn02 Zn02 173.01(11) . 2_675 ?
O69 Zn02 Zn02 83.16(9) 1_664 2_675 ?
O70 Zn02 Zn02 77.09(10) 2_566 2_675 ?
O35 Zn02 Zn02 83.61(11) 2_675 2_675 ?
C68 O69 Zn02 123.4(3) . 1_446 ?
C53 O54 Zn01 122.6(3) . 2_476 ?
C49 O51 Zn01 125.7(3) . . ?
C58 O61 C62 121.5(4) . . ?
C34 O35 Zn02 121.3(3) . 2_675 ?
C28 N29 C30 118.2(4) . . ?
C28 N29 Zn01 115.7(3) . 2_576 ?
C30 N29 Zn01 125.7(3) . 2_576 ?
C49 O50 Zn01 127.2(3) . 2_476 ?
C53 O52 Zn01 131.7(3) . . ?
C2 N1 C6 119.0(4) . . ?
C2 N1 Zn02 125.3(3) . . ?
C6 N1 Zn02 115.5(3) . . ?
C68 O70 Zn02 130.7(3) . 2_566 ?
C43 O42 C39 121.3(4) . . ?
C34 O33 Zn02 132.3(3) . . ?
O51 C49 O50 126.2(4) . . ?
O51 C49 C46 117.1(4) . . ?
O50 C49 C46 116.8(4) . . ?
C56 C55 C60 119.7(4) . . ?
C56 C55 C53 118.8(4) . . ?
C60 C55 C53 121.5(4) . . ?
C37 C36 C41 119.1(5) . . ?
C37 C36 C34 119.5(5) . . ?
C41 C36 C34 121.2(5) . . ?
C44 C43 O42 115.8(4) . . ?
C44 C43 C48 120.8(4) . . ?
O42 C43 C48 123.0(4) . . ?
C66 C65 C64 118.4(4) . . ?
C66 C65 C68 120.9(4) . . ?
C64 C65 C68 120.7(4) . . ?
C63 C64 C65 120.9(4) . . ?
C67 C62 C63 120.8(4) . . ?
C67 C62 O61 124.5(4) . . ?
C63 C62 O61 114.3(4) . . ?
O54 C53 O52 124.7(4) . . ?
O54 C53 C55 118.8(4) . . ?
O52 C53 C55 116.4(4) . . ?
O70 C68 O69 125.5(4) . . ?
O70 C68 C65 116.9(4) . . ?
O69 C68 C65 117.6(4) . . ?
C40 C41 C36 120.2(5) . . ?
C59 C58 O61 125.0(4) . . ?
C59 C58 C57 120.9(4) . . ?
O61 C58 C57 114.0(4) . . ?
C64 C63 C62 119.7(4) . . ?
C25 N24 C23 112.7(4) . . ?
C25 N24 C26 122.9(5) . . ?
C23 N24 C26 124.0(5) . . ?
C47 C46 C45 118.5(4) . . ?
C47 C46 C49 121.5(4) . . ?
C45 C46 C49 120.1(4) . . ?
C57 C56 C55 120.6(5) . . ?
C55 C60 C59 120.4(5) . . ?
C16 N8 C9 111.9(5) . . ?
C16 N8 C7 124.4(6) . . ?
C9 N8 C7 123.4(6) . . ?
N1 C2 C3 121.7(5) . . ?
C44 C45 C46 121.1(4) . . ?
C58 C59 C60 119.3(4) . . ?
O35 C34 O33 124.8(4) . . ?
O35 C34 C36 118.5(4) . . ?
O33 C34 C36 116.6(5) . . ?
N29 C28 C27 123.5(4) . . ?
C10 C15 C14 122.2(6) . . ?
C10 C15 C16 108.9(5) . . ?
C14 C15 C16 128.9(6) . . ?
C45 C44 C43 119.5(5) . . ?
C62 C67 C66 118.8(4) . . ?
C73 N72 C71 122.9(8) . . ?
C73 N72 C74 119.5(8) . . ?
C71 N72 C74 117.6(7) . . ?
N29 C30 C31 122.1(5) . . ?
O00O C9 N8 124.6(6) . . ?
O00O C9 C10 130.7(7) . . ?
N8 C9 C10 104.7(5) . . ?
C56 C57 C58 118.9(5) . . ?
C18 C17 C22 118.4(5) . . ?
C18 C17 C13 120.6(5) . . ?
C22 C17 C13 121.0(5) . . ?
C14 C13 C12 118.5(5) . . ?
C14 C13 C17 120.7(5) . . ?
C12 C13 C17 120.8(5) . . ?
C48 C47 C46 120.8(5) . . ?
C32 C27 C28 117.8(5) . . ?
C32 C27 C26 121.0(5) . . ?
C28 C27 C26 121.2(5) . . ?
C39 C40 C41 119.2(5) . . ?
C20 C21 C22 122.3(5) . . ?
C20 C21 C23 108.2(5) . . ?
C22 C21 C23 129.5(5) . . ?
C36 C37 C38 121.4(5) . . ?
C17 C18 C19 123.3(5) . . ?
C40 C39 C38 121.2(5) . . ?
C40 C39 O42 124.2(5) . . ?
C38 C39 O42 114.4(5) . . ?
C4 C3 C2 119.4(5) . . ?
C65 C66 C67 121.4(4) . . ?
C15 C10 C11 121.1(6) . . ?
C15 C10 C9 109.1(6) . . ?
C11 C10 C9 129.7(6) . . ?
C27 C32 C31 119.3(5) . . ?
O00F C25 N24 125.3(5) . . ?
O00F C25 C20 129.7(5) . . ?
N24 C25 C20 104.9(5) . . ?
C3 C4 C5 119.5(5) . . ?
C30 C31 C32 119.1(5) . . ?
C15 C14 C13 118.2(5) . . ?
N1 C6 C5 122.5(5) . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 C25 109.0(5) . . ?
C19 C20 C25 129.9(5) . . ?
N24 C26 C27 112.5(4) . . ?
C47 C48 C43 119.2(5) . . ?
O00I C23 N24 125.0(5) . . ?
O00I C23 C21 129.9(5) . . ?
N24 C23 C21 105.1(4) . . ?
O010 C16 N8 124.4(6) . . ?
O010 C16 C15 130.3(6) . . ?
N8 C16 C15 105.3(6) . . ?
C21 C22 C17 118.3(5) . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 C7 121.6(5) . . ?
C4 C5 C7 120.4(5) . . ?
C10 C11 C12 118.3(6) . . ?
C39 C38 C37 118.8(6) . . ?
C11 C12 C13 121.8(6) . . ?
C18 C19 C20 116.6(5) . . ?
N8 C7 C5 113.1(5) . . ?
O75 C73 N72 123.1(10) . . ?
C82 O81 N83 53.2(11) . . ?
C94 N95 C96 129.0(13) . . ?
C94 N95 C97 149.7(12) . . ?
C96 N95 C97 80.8(13) . . ?
O93 C94 N95 142.1(12) . . ?
N95 C97 C96 49.6(6) . . ?
N95 C96 C97 49.6(6) . . ?
C82 N83 C85 99.6(19) . . ?
C82 N83 C84 122.8(19) . . ?
C85 N83 C84 137.0(16) . . ?
C82 N83 O81 55.5(12) . . ?
C85 N83 O81 110.4(19) . . ?
C84 N83 O81 100.1(16) . . ?
N83 C82 O81 71(2) . . ?
C89 N90 C92 107(4) . . ?
C89 N90 C91 123(3) . . ?
C92 N90 C91 127(6) . . ?
N90 C89 O88 109(3) . . ?
C79 N77 C76 133(2) . . ?
C79 N77 C78 109(2) . . ?
C76 N77 C78 118(2) . . ?
N77 C79 O80 118(3) . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.108



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2346092'
loop_
_audit_author_name
_audit_author_address
'Eustina Batisai'
;University of Venda
South Africa
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H58 Co3 N8 O21'
_chemical_formula_weight         1463.98

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

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

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

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

_cell_length_a                   48.175(3)
_cell_length_b                   21.8096(12)
_cell_length_c                   16.2927(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.066(2)
_cell_angle_gamma                90
_cell_volume                     16799.9(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9766
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.82

_exptl_crystal_description       lath
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             6024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172451
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18519
_reflns_number_gt                13896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1670P)²+104.7196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18519
_refine_ls_number_parameters     882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2768
_refine_ls_wR_factor_gt          0.2487
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26332(2) 0.87853(2) 0.28135(4) 0.01687(16) Uani 1 1 d . . . . .
Co2 Co 0.30298(2) 0.36548(3) 0.28237(4) 0.01885(16) Uani 1 1 d . . . . .
Co3 Co 0.33537(2) 0.84987(3) 0.32212(4) 0.01935(16) Uani 1 1 d . . . . .
O65 O 0.26029(7) 0.35849(15) 0.3377(2) 0.0240(7) Uani 1 1 d . . . . .
O48 O 0.27305(7) 0.78505(13) 0.2894(2) 0.0228(7) Uani 1 1 d . . . . .
O69 O 0.27518(7) 0.35403(14) 0.1746(2) 0.0219(6) Uani 1 1 d . . . . .
O39 O 0.29975(7) 0.45522(14) 0.2925(2) 0.0263(7) Uani 1 1 d . . . . .
O62 O 0.30083(7) 1.10120(14) 0.73842(19) 0.0222(6) Uani 1 1 d . . . . .
O41 O 0.25296(7) 0.46742(13) 0.2429(2) 0.0230(7) Uani 1 1 d . . . . .
O51 O 0.28090(7) 0.90945(15) 0.39560(19) 0.0237(7) Uani 1 1 d . . . . .
O63 O 0.30104(7) 0.31232(16) 0.3822(2) 0.0278(7) Uani 1 1 d . . . . .
O71 O 0.29856(7) 0.26741(15) 0.2029(2) 0.0284(7) Uani 1 1 d . . . . .
O53 O 0.32584(8) 0.87722(16) 0.4318(2) 0.0304(8) Uani 1 1 d . . . . .
O50 O 0.31968(7) 0.76607(14) 0.3236(3) 0.0329(8) Uani 1 1 d . . . . .
O61 O 0.34234(8) 1.05969(17) 0.7854(2) 0.0360(9) Uani 1 1 d . . . . .
N1 N 0.34505(8) 0.36179(19) 0.2788(3) 0.0261(8) Uani 1 1 d . . . . .
N35 N 0.62388(9) 0.8294(2) 0.1137(3) 0.0284(9) Uani 1 1 d . . . . .
O19 O 0.54394(9) 0.6053(2) 0.5612(3) 0.0451(10) Uani 1 1 d . . . . .
O75 O 0.34735(9) 0.8290(2) 0.2049(3) 0.0473(11) Uani 1 1 d . . . . .
O18 O 0.46017(9) 0.4845(2) 0.2250(3) 0.0475(11) Uani 1 1 d . . . . .
O25 O 0.52653(9) 0.7025(3) 0.1671(3) 0.0546(13) Uani 1 1 d . . . . .
O10 O 0.39806(9) 0.5129(3) 0.4007(3) 0.0596(14) Uani 1 1 d . . . . .
O28 O 0.61887(10) 0.6400(2) 0.2169(4) 0.0589(13) Uani 1 1 d . . . . .
C40 C 0.27727(10) 0.48743(19) 0.2720(3) 0.0223(9) Uani 1 1 d . . . . .
C64 C 0.27501(10) 0.3198(2) 0.3842(3) 0.0241(9) Uani 1 1 d . . . . .
C42 C 0.28120(10) 0.55543(19) 0.2825(3) 0.0239(9) Uani 1 1 d . . . . .
C45 C 0.28911(10) 0.68172(19) 0.2968(3) 0.0229(9) Uani 1 1 d . . . . .
N8 N 0.42372(9) 0.4931(3) 0.2986(3) 0.0448(13) Uani 1 1 d . . . . .
C73 C 0.24989(10) 0.3130(2) 0.0156(3) 0.0249(9) Uani 1 1 d . . . . .
H73 H 0.2500 0.3558 0.0261 0.030 Uiso 1 1 calc R U . . .
C52 C 0.30423(10) 0.9052(2) 0.4443(3) 0.0239(9) Uani 1 1 d . . . . .
C49 C 0.29388(10) 0.75044(19) 0.3041(3) 0.0207(9) Uani 1 1 d . . . . .
C54 C 0.30718(10) 0.9386(2) 0.5267(3) 0.0244(9) Uani 1 1 d . . . . .
C66 C 0.26205(10) 0.2834(2) 0.4442(3) 0.0243(9) Uani 1 1 d . . . . .
C70 C 0.28082(10) 0.2977(2) 0.1553(3) 0.0235(9) Uani 1 1 d . . . . .
C72 C 0.26493(10) 0.2735(2) 0.0744(3) 0.0225(9) Uani 1 1 d . . . . .
C46 C 0.26186(10) 0.6579(2) 0.2749(3) 0.0245(9) Uani 1 1 d . . . . .
H46 H 0.2460 0.6846 0.2650 0.029 Uiso 1 1 calc R U . . .
N26 N 0.57331(11) 0.6747(3) 0.1719(3) 0.0472(13) Uani 1 1 d . . . . .
C74 C 0.26541(10) 0.2105(2) 0.0591(3) 0.0243(9) Uani 1 1 d . . . . .
H74 H 0.2761 0.1838 0.0994 0.029 Uiso 1 1 calc R U . . .
C67 C 0.23354(10) 0.2906(2) 0.4446(3) 0.0299(10) Uani 1 1 d . . . . .
H67 H 0.2224 0.3183 0.4069 0.036 Uiso 1 1 calc R U . . .
C44 C 0.31226(11) 0.6427(2) 0.3112(4) 0.0297(11) Uani 1 1 d . . . . .
H44 H 0.3308 0.6590 0.3260 0.036 Uiso 1 1 calc R U . . .
C47 C 0.25800(10) 0.5947(2) 0.2677(3) 0.0260(10) Uani 1 1 d . . . . .
H47 H 0.2394 0.5784 0.2527 0.031 Uiso 1 1 calc R U . . .
C34 C 0.61303(11) 0.7734(3) 0.1170(3) 0.0316(11) Uani 1 1 d . . . . .
H34 H 0.6249 0.7423 0.1458 0.038 Uiso 1 1 calc R U . . .
C21 C 0.54995(11) 0.6126(3) 0.4208(4) 0.0347(11) Uani 1 1 d . . . . .
C57 C 0.31379(11) 1.0131(2) 0.6669(3) 0.0275(10) Uani 1 1 d . . . . .
C60 C 0.31895(11) 1.0590(2) 0.7356(3) 0.0266(10) Uani 1 1 d . . . . .
C58 C 0.28813(10) 1.0108(3) 0.6130(3) 0.0308(11) Uani 1 1 d . . . . .
H58 H 0.2728 1.0350 0.6235 0.037 Uiso 1 1 calc R U . . .
C43 C 0.30830(11) 0.5798(2) 0.3041(4) 0.0315(11) Uani 1 1 d . . . . .
H43 H 0.3242 0.5532 0.3141 0.038 Uiso 1 1 calc R U . . .
C14 C 0.50345(11) 0.5779(3) 0.4611(3) 0.0321(11) Uani 1 1 d . . . . .
C20 C 0.53330(11) 0.5995(3) 0.4877(4) 0.0346(11) Uani 1 1 d . . . . .
C15 C 0.49458(10) 0.5491(2) 0.3835(3) 0.0305(11) Uani 1 1 d . . . . .
H15 H 0.5072 0.5433 0.3460 0.037 Uiso 1 1 calc R U . . .
C68 C 0.27856(10) 0.2430(2) 0.4992(3) 0.0302(11) Uani 1 1 d . . . . .
H68 H 0.2981 0.2384 0.4981 0.036 Uiso 1 1 calc R U . . .
C2 C 0.35894(10) 0.4118(3) 0.2603(3) 0.0304(11) Uani 1 1 d . . . . .
H2 H 0.3486 0.4486 0.2461 0.037 Uiso 1 1 calc R U . . .
C11 C 0.44834(11) 0.5382(3) 0.4185(4) 0.0371(13) Uani 1 1 d . . . . .
C22 C 0.53782(11) 0.6428(3) 0.3458(4) 0.0336(11) Uani 1 1 d . . . . .
H22 H 0.5186 0.6558 0.3352 0.040 Uiso 1 1 calc R U . . .
C59 C 0.28461(11) 0.9729(3) 0.5427(3) 0.0328(11) Uani 1 1 d . . . . .
H59 H 0.2668 0.9706 0.5059 0.039 Uiso 1 1 calc R U . . .
C16 C 0.46700(11) 0.5295(3) 0.3636(3) 0.0323(11) Uani 1 1 d . . . . .
N77 N 0.35319(12) 0.7734(3) 0.0924(3) 0.0524(14) Uani 1 1 d . . . . .
C13 C 0.48471(12) 0.5851(3) 0.5167(4) 0.0368(12) Uani 1 1 d . . . . .
H13 H 0.4912 0.6039 0.5695 0.044 Uiso 1 1 calc R U . . .
C6 C 0.36001(12) 0.3099(3) 0.2989(4) 0.0370(12) Uani 1 1 d . . . . .
H6 H 0.3504 0.2738 0.3105 0.044 Uiso 1 1 calc R U . . .
C31 C 0.57821(11) 0.5933(3) 0.4352(4) 0.0395(13) Uani 1 1 d . . . . .
H31 H 0.5860 0.5736 0.4865 0.047 Uiso 1 1 calc R U . . .
C23 C 0.55499(11) 0.6524(3) 0.2890(4) 0.0358(12) Uani 1 1 d . . . . .
C55 C 0.33282(12) 0.9397(3) 0.5824(3) 0.0392(13) Uani 1 1 d . . . . .
H55 H 0.3481 0.9151 0.5726 0.047 Uiso 1 1 calc R U . . .
C3 C 0.38753(11) 0.4121(3) 0.2609(4) 0.0411(14) Uani 1 1 d . . . . .
C29 C 0.58299(12) 0.6324(3) 0.3036(4) 0.0387(13) Uani 1 1 d . . . . .
C12 C 0.45685(12) 0.5651(3) 0.4954(4) 0.0411(14) Uani 1 1 d . . . . .
H12 H 0.4441 0.5700 0.5329 0.049 Uiso 1 1 calc R U . . .
N82 N 0.29746(12) 0.5367(3) 0.0700(4) 0.0531(14) Uani 1 1 d . . . . .
C17 C 0.45155(11) 0.4997(3) 0.2869(4) 0.0382(13) Uani 1 1 d . . . . .
C30 C 0.59503(11) 0.6025(3) 0.3764(4) 0.0422(14) Uani 1 1 d . . . . .
H30 H 0.6141 0.5887 0.3857 0.051 Uiso 1 1 calc R U . . .
C33 C 0.58537(13) 0.7578(3) 0.0806(4) 0.0461(15) Uani 1 1 d . . . . .
C24 C 0.54850(12) 0.6807(3) 0.2044(4) 0.0414(14) Uani 1 1 d . . . . .
C9 C 0.42029(11) 0.5137(3) 0.3760(4) 0.0453(15) Uani 1 1 d . . . . .
O80 O 0.34526(12) 0.5308(4) 0.1181(5) 0.096(2) Uani 1 1 d . . . . .
C27 C 0.59482(13) 0.6483(3) 0.2277(5) 0.0475(16) Uani 1 1 d . . . . .
C56 C 0.33605(13) 0.9767(3) 0.6522(4) 0.0444(15) Uani 1 1 d . . . . .
H56 H 0.3536 0.9774 0.6904 0.053 Uiso 1 1 calc R U . . .
C76 C 0.34857(13) 0.7800(3) 0.1693(4) 0.0444(14) Uani 1 1 d . . . . .
H76 H 0.3460 0.7438 0.1993 0.053 Uiso 1 1 calc R U . . .
N92 N 0.33557(16) 0.0968(3) 0.3511(5) 0.0724(19) Uani 1 1 d . . . . .
C7 C 0.40069(13) 0.4702(4) 0.2342(4) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.4080 0.4618 0.1825 0.075 Uiso 1 1 calc R U . . .
H7B H 0.3859 0.5022 0.2211 0.075 Uiso 1 1 calc R U . . .
C4 C 0.40281(13) 0.3591(4) 0.2833(4) 0.0509(17) Uani 1 1 d . . . . .
H4 H 0.4226 0.3580 0.2851 0.061 Uiso 1 1 calc R U . . .
C32 C 0.57538(16) 0.6932(4) 0.0864(4) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.5566 0.6887 0.0497 0.069 Uiso 1 1 calc R U . . .
H32B H 0.5886 0.6651 0.0653 0.069 Uiso 1 1 calc R U . . .
C5 C 0.38868(13) 0.3078(3) 0.3030(5) 0.0530(17) Uani 1 1 d . . . . .
H5 H 0.3988 0.2711 0.3194 0.064 Uiso 1 1 calc R U . . .
C36 C 0.60762(14) 0.8727(3) 0.0712(5) 0.0555(18) Uani 1 1 d . . . . .
H36 H 0.6150 0.9128 0.0680 0.067 Uiso 1 1 calc R U . . .
N87 N 0.63508(18) 0.7126(5) -0.0699(5) 0.089(3) Uani 1 1 d . . . . .
C79 C 0.35695(19) 0.7136(5) 0.0579(5) 0.075(3) Uani 1 1 d . . . . .
H79A H 0.3767 0.7085 0.0523 0.112 Uiso 1 1 calc R U . . .
H79B H 0.3447 0.7098 0.0027 0.112 Uiso 1 1 calc R U . . .
H79C H 0.3520 0.6818 0.0952 0.112 Uiso 1 1 calc R U . . .
C38 C 0.56902(16) 0.8019(5) 0.0378(6) 0.077(3) Uani 1 1 d . . . . .
H38 H 0.5500 0.7930 0.0122 0.092 Uiso 1 1 calc R U . . .
C83 C 0.27180(18) 0.5721(4) 0.0641(5) 0.065(2) Uani 1 1 d . . . . .
H83A H 0.2763 0.6124 0.0901 0.098 Uiso 1 1 calc R U . . .
H83B H 0.2587 0.5505 0.0931 0.098 Uiso 1 1 calc R U . . .
H83C H 0.2630 0.5776 0.0051 0.098 Uiso 1 1 calc R U . . .
C37 C 0.57977(17) 0.8599(5) 0.0312(7) 0.086(3) Uani 1 1 d . . . . .
H37 H 0.5685 0.8908 0.0000 0.103 Uiso 1 1 calc R U . . .
C81 C 0.32277(18) 0.5569(5) 0.1069(5) 0.077(3) Uani 1 1 d . . . . .
H81 H 0.3233 0.5977 0.1275 0.092 Uiso 1 1 calc R U . . .
C93 C 0.3218(2) 0.1422(4) 0.2919(7) 0.085(3) Uani 1 1 d . . . . .
H93A H 0.3359 0.1610 0.2633 0.128 Uiso 1 1 calc R U . . .
H93B H 0.3133 0.1740 0.3217 0.128 Uiso 1 1 calc R U . . .
H93C H 0.3071 0.1224 0.2506 0.128 Uiso 1 1 calc R U . . .
C84 C 0.29459(19) 0.4738(4) 0.0369(8) 0.092(3) Uani 1 1 d . . . . .
H84A H 0.3133 0.4550 0.0430 0.138 Uiso 1 1 calc R U . . .
H84B H 0.2856 0.4748 -0.0224 0.138 Uiso 1 1 calc R U . . .
H84C H 0.2829 0.4498 0.0680 0.138 Uiso 1 1 calc R U . . .
C78 C 0.3564(2) 0.8267(5) 0.0419(6) 0.085(3) Uani 1 1 d . . . . .
H78A H 0.3536 0.8640 0.0727 0.127 Uiso 1 1 calc R U . . .
H78B H 0.3424 0.8250 -0.0104 0.127 Uiso 1 1 calc R U . . .
H78C H 0.3755 0.8270 0.0292 0.127 Uiso 1 1 calc R U . . .
C94 C 0.3166(3) 0.0609(5) 0.3898(7) 0.114(5) Uani 1 1 d . . . . .
H94A H 0.3021 0.0423 0.3464 0.171 Uiso 1 1 calc R U . . .
H94B H 0.3075 0.0874 0.4254 0.171 Uiso 1 1 calc R U . . .
H94C H 0.3272 0.0285 0.4239 0.171 Uiso 1 1 calc R U . . .
O90 O 0.3782(3) 0.1231(11) 0.3242(10) 0.269(12) Uani 1 1 d . . . . .
C91 C 0.3633(3) 0.0853(9) 0.3607(10) 0.140(7) Uani 1 1 d . . . . .
H91 H 0.3717 0.0513 0.3925 0.168 Uiso 1 1 calc R U . . .
C86 C 0.6070(4) 0.7069(9) -0.0930(9) 0.194(11) Uani 1 1 d . . . . .
H86 H 0.5974 0.7428 -0.1166 0.233 Uiso 1 1 calc R U . . .
C89 C 0.6533(5) 0.6680(11) -0.0392(9) 0.204(12) Uani 1 1 d . . . . .
H89A H 0.6430 0.6347 -0.0176 0.306 Uiso 1 1 calc R U . . .
H89B H 0.6677 0.6845 0.0061 0.306 Uiso 1 1 calc R U . . .
H89C H 0.6624 0.6522 -0.0837 0.306 Uiso 1 1 calc R U . . .
O85 O 0.59112(19) 0.6611(4) -0.0884(5) 0.108(3) Uani 1 1 d . . . . .
C88 C 0.6492(3) 0.7692(9) -0.0817(11) 0.170(9) Uani 1 1 d . . . . .
H88A H 0.6582 0.7656 -0.1306 0.255 Uiso 1 1 calc R U . . .
H88B H 0.6636 0.7779 -0.0319 0.255 Uiso 1 1 calc R U . . .
H88C H 0.6353 0.8027 -0.0905 0.255 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O51 2.008(3) . ?
Co1 O48 2.090(3) . ?
Co1 O65 2.098(3) 4 ?
Co1 O41 2.100(3) 4 ?
Co1 O62 2.106(3) 6_575 ?
Co1 O69 2.180(3) 4 ?
Co2 O39 1.973(3) . ?
Co2 O69 2.009(3) . ?
Co2 O63 2.014(3) . ?
Co2 N1 2.040(4) . ?
Co2 O65 2.403(3) . ?
Co3 O50 1.980(3) . ?
Co3 O53 2.018(3) . ?
Co3 N35 2.088(4) 2_655 ?
Co3 O61 2.107(3) 6_575 ?
Co3 O75 2.147(4) . ?
Co3 O62 2.213(3) 6_575 ?
Co3 C60 2.477(5) 6_575 ?
O65 C64 1.259(6) . ?
O65 Co1 2.098(3) 4_545 ?
O48 C49 1.242(5) . ?
O69 C70 1.310(5) . ?
O69 Co1 2.180(3) 4_545 ?
O39 C40 1.281(6) . ?
O62 C60 1.275(6) . ?
O62 Co1 2.106(3) 6_576 ?
O62 Co3 2.213(3) 6_576 ?
O41 C40 1.254(6) . ?
O41 Co1 2.100(3) 4_545 ?
O51 C52 1.249(6) . ?
O63 C64 1.271(6) . ?
O71 C70 1.230(6) . ?
O53 C52 1.256(6) . ?
O50 C49 1.269(6) . ?
O61 C60 1.256(6) . ?
O61 Co3 2.107(3) 6_576 ?
N1 C2 1.344(6) . ?
N1 C6 1.347(7) . ?
N35 C34 1.332(7) . ?
N35 C36 1.334(8) . ?
N35 Co3 2.088(4) 2_655 ?
O19 C20 1.216(7) . ?
O75 C76 1.223(8) . ?
O18 C17 1.210(7) . ?
O25 C24 1.212(8) . ?
O10 C9 1.214(7) . ?
O28 C27 1.218(8) . ?
C40 C42 1.501(6) . ?
C64 C66 1.486(6) . ?
C42 C43 1.391(7) . ?
C42 C47 1.392(7) . ?
C45 C44 1.386(7) . ?
C45 C46 1.393(7) . ?
C45 C49 1.517(6) . ?
N8 C9 1.378(9) . ?
N8 C17 1.397(7) . ?
N8 C7 1.462(8) . ?
C73 C72 1.384(7) . ?
C73 C74 1.393(7) 7 ?
C52 C54 1.510(6) . ?
C54 C59 1.385(7) . ?
C54 C55 1.386(7) . ?
C66 C67 1.384(7) . ?
C66 C68 1.392(7) . ?
C70 C72 1.488(6) . ?
C72 C74 1.399(6) . ?
C46 C47 1.391(6) . ?
N26 C27 1.366(9) . ?
N26 C24 1.404(8) . ?
N26 C32 1.473(8) . ?
C74 C73 1.393(7) 7 ?
C67 C68 1.386(7) 7_556 ?
C44 C43 1.386(6) . ?
C34 C33 1.393(8) . ?
C21 C31 1.401(7) . ?
C21 C22 1.411(8) . ?
C21 C20 1.499(8) . ?
C57 C58 1.373(7) . ?
C57 C56 1.391(7) . ?
C57 C60 1.486(6) . ?
C60 Co3 2.477(5) 6_576 ?
C58 C59 1.398(7) . ?
C14 C15 1.403(8) . ?
C14 C13 1.405(7) . ?
C14 C20 1.496(7) . ?
C15 C16 1.374(7) . ?
C68 C67 1.386(7) 7_556 ?
C2 C3 1.375(7) . ?
C11 C12 1.373(9) . ?
C11 C16 1.398(7) . ?
C11 C9 1.494(8) . ?
C22 C23 1.371(8) . ?
C16 C17 1.476(8) . ?
N77 C76 1.321(8) . ?
N77 C79 1.446(10) . ?
N77 C78 1.449(11) . ?
C13 C12 1.390(8) . ?
C6 C5 1.371(8) . ?
C31 C30 1.383(8) . ?
C23 C29 1.394(8) . ?
C23 C24 1.488(9) . ?
C55 C56 1.378(7) . ?
C3 C4 1.382(10) . ?
C3 C7 1.517(9) . ?
C29 C30 1.380(9) . ?
C29 C27 1.499(9) . ?
N82 C81 1.327(9) . ?
N82 C83 1.445(10) . ?
N82 C84 1.471(11) . ?
C33 C38 1.349(12) . ?
C33 C32 1.499(10) . ?
O80 C81 1.207(12) . ?
N92 C91 1.337(16) . ?
N92 C94 1.439(13) . ?
N92 C93 1.451(11) . ?
C4 C5 1.379(11) . ?
C36 C37 1.403(10) . ?
N87 C89 1.339(18) . ?
N87 C86 1.340(19) . ?
N87 C88 1.440(19) . ?
C38 C37 1.379(13) . ?
O90 C91 1.31(2) . ?
C86 O85 1.268(14) . ?

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
O51 Co1 O48 102.70(13) . . ?
O51 Co1 O65 169.92(13) . 4 ?
O48 Co1 O65 85.99(13) . 4 ?
O51 Co1 O41 86.59(13) . 4 ?
O48 Co1 O41 169.48(13) . 4 ?
O65 Co1 O41 84.35(13) 4 4 ?
O51 Co1 O62 90.07(13) . 6_575 ?
O48 Co1 O62 91.67(12) . 6_575 ?
O65 Co1 O62 94.83(13) 4 6_575 ?
O41 Co1 O62 93.26(12) 4 6_575 ?
O51 Co1 O69 90.63(13) . 4 ?
O48 Co1 O69 86.27(12) . 4 ?
O65 Co1 O69 84.77(13) 4 4 ?
O41 Co1 O69 88.72(12) 4 4 ?
O62 Co1 O69 177.93(12) 6_575 4 ?
O39 Co2 O69 98.43(14) . . ?
O39 Co2 O63 119.11(15) . . ?
O69 Co2 O63 120.52(13) . . ?
O39 Co2 N1 97.83(15) . . ?
O69 Co2 N1 117.99(15) . . ?
O63 Co2 N1 101.58(15) . . ?
O39 Co2 O65 86.82(12) . . ?
O69 Co2 O65 81.10(12) . . ?
O63 Co2 O65 58.99(12) . . ?
N1 Co2 O65 159.12(14) . . ?
O50 Co3 O53 96.30(16) . . ?
O50 Co3 N35 96.93(16) . 2_655 ?
O53 Co3 N35 88.40(15) . 2_655 ?
O50 Co3 O61 161.79(15) . 6_575 ?
O53 Co3 O61 92.88(16) . 6_575 ?
N35 Co3 O61 99.02(16) 2_655 6_575 ?
O50 Co3 O75 89.08(18) . . ?
O53 Co3 O75 174.61(18) . . ?
N35 Co3 O75 90.70(17) 2_655 . ?
O61 Co3 O75 82.01(18) 6_575 . ?
O50 Co3 O62 102.07(13) . 6_575 ?
O53 Co3 O62 97.54(13) . 6_575 ?
N35 Co3 O62 159.30(14) 2_655 6_575 ?
O61 Co3 O62 61.01(13) 6_575 6_575 ?
O75 Co3 O62 81.52(15) . 6_575 ?
O50 Co3 C60 131.81(16) . 6_575 ?
O53 Co3 C60 99.49(15) . 6_575 ?
N35 Co3 C60 128.59(17) 2_655 6_575 ?
O61 Co3 C60 30.47(15) 6_575 6_575 ?
O75 Co3 C60 76.96(18) . 6_575 ?
O62 Co3 C60 30.90(14) 6_575 6_575 ?
C64 O65 Co1 147.1(3) . 4_545 ?
C64 O65 Co2 81.1(3) . . ?
Co1 O65 Co2 89.49(12) 4_545 . ?
C49 O48 Co1 140.2(3) . . ?
C70 O69 Co2 101.1(3) . . ?
C70 O69 Co1 122.5(3) . 4_545 ?
Co2 O69 Co1 98.52(13) . 4_545 ?
C40 O39 Co2 126.8(3) . . ?
C60 O62 Co1 143.2(3) . 6_576 ?
C60 O62 Co3 86.1(3) . 6_576 ?
Co1 O62 Co3 106.60(13) 6_576 6_576 ?
C40 O41 Co1 132.9(3) . 4_545 ?
C52 O51 Co1 137.0(3) . . ?
C64 O63 Co2 98.4(3) . . ?
C52 O53 Co3 128.6(3) . . ?
C49 O50 Co3 127.1(3) . . ?
C60 O61 Co3 91.3(3) . 6_576 ?
C2 N1 C6 118.0(5) . . ?
C2 N1 Co2 121.0(3) . . ?
C6 N1 Co2 120.9(4) . . ?
C34 N35 C36 118.3(5) . . ?
C34 N35 Co3 121.0(4) . 2_655 ?
C36 N35 Co3 120.7(4) . 2_655 ?
C76 O75 Co3 130.8(5) . . ?
O41 C40 O39 126.1(4) . . ?
O41 C40 C42 118.4(4) . . ?
O39 C40 C42 115.5(4) . . ?
O65 C64 O63 121.0(4) . . ?
O65 C64 C66 119.7(4) . . ?
O63 C64 C66 119.3(4) . . ?
C43 C42 C47 119.4(4) . . ?
C43 C42 C40 119.9(4) . . ?
C47 C42 C40 120.6(4) . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 C49 119.3(4) . . ?
C46 C45 C49 120.6(4) . . ?
C9 N8 C17 112.2(5) . . ?
C9 N8 C7 124.1(5) . . ?
C17 N8 C7 123.6(6) . . ?
C72 C73 C74 119.7(4) . 7 ?
O51 C52 O53 127.3(4) . . ?
O51 C52 C54 116.6(4) . . ?
O53 C52 C54 116.0(4) . . ?
O48 C49 O50 127.0(4) . . ?
O48 C49 C45 118.7(4) . . ?
O50 C49 C45 114.3(4) . . ?
C59 C54 C55 120.0(4) . . ?
C59 C54 C52 119.0(4) . . ?
C55 C54 C52 120.7(4) . . ?
C67 C66 C68 120.9(4) . . ?
C67 C66 C64 119.0(4) . . ?
C68 C66 C64 120.1(4) . . ?
O71 C70 O69 120.2(4) . . ?
O71 C70 C72 123.1(4) . . ?
O69 C70 C72 116.7(4) . . ?
C73 C72 C74 120.8(4) . . ?
C73 C72 C70 120.4(4) . . ?
C74 C72 C70 118.8(4) . . ?
C47 C46 C45 119.7(4) . . ?
C27 N26 C24 112.4(5) . . ?
C27 N26 C32 124.3(6) . . ?
C24 N26 C32 123.3(6) . . ?
C73 C74 C72 119.5(4) 7 . ?
C66 C67 C68 119.1(4) . 7_556 ?
C45 C44 C43 120.0(5) . . ?
C46 C47 C42 120.4(4) . . ?
N35 C34 C33 123.9(6) . . ?
C31 C21 C22 120.9(5) . . ?
C31 C21 C20 117.3(5) . . ?
C22 C21 C20 121.8(5) . . ?
C58 C57 C56 119.9(5) . . ?
C58 C57 C60 120.3(4) . . ?
C56 C57 C60 119.4(5) . . ?
O61 C60 O62 120.2(4) . . ?
O61 C60 C57 119.6(4) . . ?
O62 C60 C57 119.8(4) . . ?
O61 C60 Co3 58.2(2) . 6_576 ?
O62 C60 Co3 63.0(2) . 6_576 ?
C57 C60 Co3 163.4(4) . 6_576 ?
C57 C58 C59 119.9(5) . . ?
C44 C43 C42 120.4(4) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 C20 120.8(5) . . ?
C13 C14 C20 118.6(5) . . ?
O19 C20 C14 121.2(5) . . ?
O19 C20 C21 120.8(5) . . ?
C14 C20 C21 117.9(5) . . ?
C16 C15 C14 117.8(5) . . ?
C67 C68 C66 119.9(5) 7_556 . ?
N1 C2 C3 122.9(5) . . ?
C12 C11 C16 121.8(5) . . ?
C12 C11 C9 131.4(5) . . ?
C16 C11 C9 106.8(5) . . ?
C23 C22 C21 116.9(5) . . ?
C54 C59 C58 119.9(5) . . ?
C15 C16 C11 121.2(5) . . ?
C15 C16 C17 130.1(5) . . ?
C11 C16 C17 108.7(5) . . ?
C76 N77 C79 121.6(7) . . ?
C76 N77 C78 120.5(7) . . ?
C79 N77 C78 117.8(7) . . ?
C12 C13 C14 120.9(6) . . ?
N1 C6 C5 121.8(6) . . ?
C30 C31 C21 121.3(6) . . ?
C22 C23 C29 121.8(6) . . ?
C22 C23 C24 130.0(5) . . ?
C29 C23 C24 108.2(5) . . ?
C56 C55 C54 119.8(5) . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 C7 118.4(6) . . ?
C4 C3 C7 122.9(5) . . ?
C30 C29 C23 121.8(5) . . ?
C30 C29 C27 130.9(6) . . ?
C23 C29 C27 107.2(6) . . ?
C11 C12 C13 117.8(5) . . ?
C81 N82 C83 123.6(8) . . ?
C81 N82 C84 119.3(8) . . ?
C83 N82 C84 117.1(6) . . ?
O18 C17 N8 125.3(5) . . ?
O18 C17 C16 129.0(5) . . ?
N8 C17 C16 105.7(5) . . ?
C29 C30 C31 117.3(5) . . ?
C38 C33 C34 117.5(6) . . ?
C38 C33 C32 122.7(6) . . ?
C34 C33 C32 119.7(7) . . ?
O25 C24 N26 124.9(6) . . ?
O25 C24 C23 129.5(5) . . ?
N26 C24 C23 105.5(5) . . ?
O10 C9 N8 124.5(6) . . ?
O10 C9 C11 129.0(7) . . ?
N8 C9 C11 106.5(5) . . ?
O28 C27 N26 126.0(7) . . ?
O28 C27 C29 127.4(7) . . ?
N26 C27 C29 106.6(5) . . ?
C55 C56 C57 120.5(5) . . ?
O75 C76 N77 125.3(7) . . ?
C91 N92 C94 123.4(12) . . ?
C91 N92 C93 121.6(12) . . ?
C94 N92 C93 114.6(9) . . ?
N8 C7 C3 112.4(5) . . ?
C5 C4 C3 118.6(5) . . ?
N26 C32 C33 113.5(5) . . ?
C6 C5 C4 120.0(6) . . ?
N35 C36 C37 120.9(7) . . ?
C89 N87 C86 126.3(18) . . ?
C89 N87 C88 112.4(15) . . ?
C86 N87 C88 121.2(15) . . ?
C33 C38 C37 120.2(7) . . ?
C38 C37 C36 119.1(8) . . ?
O80 C81 N82 129.3(10) . . ?
O90 C91 N92 116.8(18) . . ?
O85 C86 N87 130(2) . . ?

_refine_diff_density_max         3.272
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.181

_shelxl_version_number           2013-3



