# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Co-NO3
_database_code_depnum_ccdc_archive 'CCDC 2302668'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H43 Co N11 O6'
_chemical_formula_weight         760.72

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

_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                   9.4565(13)
_cell_length_b                   13.8712(19)
_cell_length_c                   14.7616(19)
_cell_angle_alpha                72.077(9)
_cell_angle_beta                 85.635(9)
_cell_angle_gamma                87.040(9)
_cell_volume                     1836.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5058
_cell_measurement_theta_min      2.161
_cell_measurement_theta_max      22.694

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             798
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.527
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.941
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19788
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_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             6463
_reflns_number_gt                5064
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0577P)²+0.2089P] 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         6463
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001

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 0.28998(3) 0.24807(2) 0.26402(2) 0.03187(11) Uani 1 1 d . . . . .
N1 N 0.47411(19) 0.16187(14) 0.20771(13) 0.0366(4) Uani 1 1 d . . . . .
N2 N 0.45592(19) 0.36182(13) 0.22135(13) 0.0357(4) Uani 1 1 d . . . . .
N3 N 0.2793(2) 0.30335(14) 0.39704(13) 0.0373(4) Uani 1 1 d . . . . .
N4 N 0.29584(19) 0.10416(13) 0.38195(13) 0.0368(4) Uani 1 1 d . . . . .
N5 N 0.12961(19) 0.16074(14) 0.23282(13) 0.0362(4) Uani 1 1 d . . . . .
N6 N 0.18052(19) 0.38136(13) 0.18016(12) 0.0345(4) Uani 1 1 d . . . . .
N7 N 0.5425(2) -0.05605(16) 0.16917(16) 0.0527(6) Uani 1 1 d . . . . .
N8 N 0.2367(2) 0.51066(17) 0.46022(15) 0.0523(6) Uani 1 1 d . . . . .
N9 N 0.8173(2) 0.20004(15) 0.44637(17) 0.0526(6) Uani 1 1 d . . . . .
N10 N 0.6351(3) 0.65508(15) 0.08861(16) 0.0500(5) Uani 1 1 d . . . . .
N11 N 0.9078(7) 0.2068(4) 0.8477(5) 0.182(3) Uani 1 1 d . . . . .
O1 O 0.8951(2) 0.19066(16) 0.51296(16) 0.0738(6) Uani 1 1 d . . . . .
O2 O 0.6940(2) 0.1786(2) 0.46330(18) 0.1027(9) Uani 1 1 d . . . . .
O3 O 0.8663(3) 0.2333(2) 0.36470(18) 0.1122(10) Uani 1 1 d . . . . .
O4 O 0.7252(3) 0.66775(19) 0.02137(16) 0.0863(7) Uani 1 1 d . . . . .
O5 O 0.6690(3) 0.61770(19) 0.17060(15) 0.0936(8) Uani 1 1 d . . . . .
O6 O 0.5096(2) 0.68150(16) 0.07320(17) 0.0777(6) Uani 1 1 d . . . . .
C1 C 0.4320(2) 0.11088(18) 0.13820(17) 0.0404(6) Uani 1 1 d . . . . .
H1A H 0.406945 0.162902 0.080305 0.048 Uiso 1 1 calc R U . . .
H1B H 0.347530 0.072778 0.164991 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5429(3) 0.03997(18) 0.11161(18) 0.0417(6) Uani 1 1 d . . . . .
C3 C 0.6357(3) 0.0715(2) 0.03230(19) 0.0487(6) Uani 1 1 d . . . . .
H3 H 0.633115 0.138411 -0.006719 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7324(3) 0.0022(2) 0.0118(2) 0.0595(8) Uani 1 1 d . . . . .
H4 H 0.795738 0.021578 -0.041521 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7341(3) -0.0956(3) 0.0710(2) 0.0648(8) Uani 1 1 d . . . . .
H5 H 0.799205 -0.143642 0.059239 0.078 Uiso 1 1 calc R U . . .
C6 C 0.6380(3) -0.1209(2) 0.1476(2) 0.0625(8) Uani 1 1 d . . . . .
H6 H 0.639126 -0.187625 0.187207 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5223(2) 0.08695(18) 0.29662(17) 0.0422(6) Uani 1 1 d . . . . .
H7A H 0.568418 0.121658 0.333661 0.051 Uiso 1 1 calc R U . . .
H7B H 0.590520 0.039163 0.280590 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3977(3) 0.03126(17) 0.35444(17) 0.0437(6) Uani 1 1 d . . . . .
H8A H 0.351372 -0.003311 0.317391 0.052 Uiso 1 1 calc R U . . .
H8B H 0.429784 -0.019205 0.411264 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1505(3) 0.06428(18) 0.39704(16) 0.0430(6) Uani 1 1 d . . . . .
H9A H 0.090090 0.100528 0.432544 0.052 Uiso 1 1 calc R U . . .
H9B H 0.153188 -0.006921 0.433891 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0913(2) 0.07701(17) 0.30262(17) 0.0384(5) Uani 1 1 d . . . . .
C11 C 0.0023(3) 0.0079(2) 0.2885(2) 0.0562(7) Uani 1 1 d . . . . .
H11 H -0.020893 -0.050591 0.337662 0.067 Uiso 1 1 calc R U . . .
C12 C -0.0515(3) 0.0273(2) 0.2003(2) 0.0635(8) Uani 1 1 d . . . . .
H12 H -0.112668 -0.017809 0.189476 0.076 Uiso 1 1 calc R U . . .
C13 C -0.0143(3) 0.1134(2) 0.12863(19) 0.0518(7) Uani 1 1 d . . . . .
H13 H -0.050158 0.127871 0.068805 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0769(2) 0.17772(18) 0.14706(17) 0.0406(6) Uani 1 1 d . . . . .
H14 H 0.103511 0.235558 0.098142 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3379(3) 0.12177(18) 0.46970(16) 0.0449(6) Uani 1 1 d . . . . .
H15A H 0.439604 0.130367 0.465283 0.054 Uiso 1 1 calc R U . . .
H15B H 0.315196 0.063246 0.524119 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2624(3) 0.21449(19) 0.48415(16) 0.0444(6) Uani 1 1 d . . . . .
H16A H 0.162363 0.201295 0.499765 0.053 Uiso 1 1 calc R U . . .
H16B H 0.300459 0.229622 0.537295 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1620(2) 0.37976(17) 0.39974(16) 0.0390(5) Uani 1 1 d . . . . .
H17A H 0.071829 0.347498 0.405284 0.047 Uiso 1 1 calc R U . . .
H17B H 0.166946 0.434022 0.339708 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1657(3) 0.42532(19) 0.48031(17) 0.0419(6) Uani 1 1 d . . . . .
C19 C 0.1010(3) 0.3803(2) 0.56980(19) 0.0552(7) Uani 1 1 d . . . . .
H19 H 0.049197 0.322013 0.581370 0.066 Uiso 1 1 calc R U . . .
C20 C 0.1145(3) 0.4231(3) 0.6418(2) 0.0683(9) Uani 1 1 d . . . . .
H20 H 0.074074 0.393194 0.702840 0.082 Uiso 1 1 calc R U . . .
C21 C 0.1873(3) 0.5092(3) 0.6217(2) 0.0707(9) Uani 1 1 d . . . . .
H21 H 0.197806 0.539655 0.668770 0.085 Uiso 1 1 calc R U . . .
C22 C 0.2452(3) 0.5509(2) 0.5311(2) 0.0648(8) Uani 1 1 d . . . . .
H22 H 0.293554 0.610886 0.517904 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4208(2) 0.34621(18) 0.39133(16) 0.0408(6) Uani 1 1 d . . . . .
H23A H 0.492054 0.291718 0.406196 0.049 Uiso 1 1 calc R U . . .
H23B H 0.422484 0.382457 0.437906 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4553(3) 0.41751(18) 0.29272(17) 0.0419(6) Uani 1 1 d . . . . .
H24A H 0.385116 0.472735 0.278114 0.050 Uiso 1 1 calc R U . . .
H24B H 0.547503 0.446050 0.290242 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4189(2) 0.43248(17) 0.12799(16) 0.0412(6) Uani 1 1 d . . . . .
H25A H 0.443901 0.401442 0.078136 0.049 Uiso 1 1 calc R U . . .
H25B H 0.471940 0.493940 0.113941 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2634(3) 0.45784(17) 0.13036(15) 0.0376(5) Uani 1 1 d . . . . .
C27 C 0.2071(3) 0.55309(19) 0.08454(18) 0.0529(7) Uani 1 1 d . . . . .
H27 H 0.266440 0.605825 0.052093 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0626(3) 0.5685(2) 0.08771(19) 0.0585(8) Uani 1 1 d . . . . .
H28 H 0.022795 0.631531 0.056267 0.070 Uiso 1 1 calc R U . . .
C29 C -0.0225(3) 0.49031(19) 0.13753(17) 0.0479(6) Uani 1 1 d . . . . .
H29 H -0.120636 0.499441 0.140349 0.058 Uiso 1 1 calc R U . . .
C30 C 0.0395(3) 0.39835(18) 0.18318(16) 0.0395(6) Uani 1 1 d . . . . .
H30 H -0.018522 0.345600 0.217626 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5973(2) 0.31319(18) 0.21221(18) 0.0432(6) Uani 1 1 d . . . . .
H31A H 0.632024 0.282126 0.275084 0.052 Uiso 1 1 calc R U . . .
H31B H 0.663537 0.364225 0.176091 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5890(3) 0.23318(18) 0.16234(17) 0.0440(6) Uani 1 1 d . . . . .
H32A H 0.571536 0.265825 0.095772 0.053 Uiso 1 1 calc R U . . .
H32B H 0.678957 0.195818 0.164984 0.053 Uiso 1 1 calc R U . . .
C33 C 0.8212(8) 0.2305(4) 0.7956(5) 0.128(2) Uani 1 1 d . . . . .
C34 C 0.7083(7) 0.2615(4) 0.7320(4) 0.165(2) Uani 1 1 d . . . . .
H34A H 0.622427 0.272376 0.767068 0.248 Uiso 1 1 calc R U . . .
H34B H 0.694557 0.209488 0.703326 0.248 Uiso 1 1 calc R U . . .
H34C H 0.732377 0.323217 0.683055 0.248 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 N6 2.1473(17) . ?
Co1 N5 2.1492(19) . ?
Co1 N2 2.2004(18) . ?
Co1 N4 2.2098(18) . ?
Co1 N1 2.3085(19) . ?
Co1 N3 2.3113(19) . ?
N1 C32 1.483(3) . ?
N1 C7 1.488(3) . ?
N1 C1 1.500(3) . ?
N2 C25 1.480(3) . ?
N2 C31 1.482(3) . ?
N2 C24 1.485(3) . ?
N3 C23 1.479(3) . ?
N3 C16 1.487(3) . ?
N3 C17 1.501(3) . ?
N4 C15 1.476(3) . ?
N4 C9 1.483(3) . ?
N4 C8 1.486(3) . ?
N5 C10 1.339(3) . ?
N5 C14 1.344(3) . ?
N6 C26 1.341(3) . ?
N6 C30 1.342(3) . ?
N7 C6 1.332(3) . ?
N7 C2 1.341(3) . ?
N8 C18 1.332(3) . ?
N8 C22 1.338(3) . ?
N9 O2 1.206(3) . ?
N9 O3 1.215(3) . ?
N9 O1 1.244(3) . ?
N10 O5 1.221(3) . ?
N10 O4 1.233(3) . ?
N10 O6 1.241(3) . ?
N11 C33 1.132(8) . ?
C1 C2 1.513(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.379(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.364(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.499(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.498(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.379(3) . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.503(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.512(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.385(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.351(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.509(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.494(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.385(3) . ?
C27 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.517(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.437(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
N6 Co1 N5 87.53(7) . . ?
N6 Co1 N2 76.78(7) . . ?
N5 Co1 N2 152.47(7) . . ?
N6 Co1 N4 151.82(7) . . ?
N5 Co1 N4 76.40(7) . . ?
N2 Co1 N4 126.31(7) . . ?
N6 Co1 N1 125.38(7) . . ?
N5 Co1 N1 93.58(7) . . ?
N2 Co1 N1 77.96(7) . . ?
N4 Co1 N1 79.26(7) . . ?
N6 Co1 N3 93.22(7) . . ?
N5 Co1 N3 124.27(7) . . ?
N2 Co1 N3 79.67(7) . . ?
N4 Co1 N3 77.63(7) . . ?
N1 Co1 N3 128.23(6) . . ?
C32 N1 C7 109.82(17) . . ?
C32 N1 C1 109.32(18) . . ?
C7 N1 C1 111.60(18) . . ?
C32 N1 Co1 109.16(14) . . ?
C7 N1 Co1 102.64(13) . . ?
C1 N1 Co1 114.11(13) . . ?
C25 N2 C31 110.13(17) . . ?
C25 N2 C24 109.79(18) . . ?
C31 N2 C24 110.25(17) . . ?
C25 N2 Co1 106.21(13) . . ?
C31 N2 Co1 110.79(13) . . ?
C24 N2 Co1 109.58(13) . . ?
C23 N3 C16 109.81(17) . . ?
C23 N3 C17 111.89(18) . . ?
C16 N3 C17 108.85(18) . . ?
C23 N3 Co1 102.59(13) . . ?
C16 N3 Co1 109.03(14) . . ?
C17 N3 Co1 114.49(13) . . ?
C15 N4 C9 110.15(18) . . ?
C15 N4 C8 109.97(17) . . ?
C9 N4 C8 109.96(18) . . ?
C15 N4 Co1 110.50(14) . . ?
C9 N4 Co1 106.70(12) . . ?
C8 N4 Co1 109.50(13) . . ?
C10 N5 C14 118.2(2) . . ?
C10 N5 Co1 116.19(15) . . ?
C14 N5 Co1 125.27(15) . . ?
C26 N6 C30 118.30(19) . . ?
C26 N6 Co1 115.51(15) . . ?
C30 N6 Co1 125.63(15) . . ?
C6 N7 C2 117.2(2) . . ?
C18 N8 C22 117.1(2) . . ?
O2 N9 O3 120.9(3) . . ?
O2 N9 O1 120.0(3) . . ?
O3 N9 O1 119.1(3) . . ?
O5 N10 O4 120.4(3) . . ?
O5 N10 O6 119.7(3) . . ?
O4 N10 O6 120.0(2) . . ?
N1 C1 C2 115.84(18) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
N7 C2 C3 122.3(2) . . ?
N7 C2 C1 115.5(2) . . ?
C3 C2 C1 122.2(2) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N7 C6 C5 124.1(3) . . ?
N7 C6 H6 118.0 . . ?
C5 C6 H6 118.0 . . ?
N1 C7 C8 109.88(18) . . ?
N1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N4 C8 C7 109.60(19) . . ?
N4 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
N4 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N4 C9 C10 109.73(18) . . ?
N4 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N4 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N5 C10 C11 122.1(2) . . ?
N5 C10 C9 115.4(2) . . ?
C11 C10 C9 122.5(2) . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N5 C14 C13 122.8(2) . . ?
N5 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N4 C15 C16 110.83(18) . . ?
N4 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 C15 111.15(19) . . ?
N3 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N3 C17 C18 114.46(18) . . ?
N3 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
N3 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N8 C18 C19 122.1(2) . . ?
N8 C18 C17 115.8(2) . . ?
C19 C18 C17 122.0(2) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 118.8(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N8 C22 C21 124.0(3) . . ?
N8 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
N3 C23 C24 110.52(18) . . ?
N3 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N2 C24 C23 109.75(19) . . ?
N2 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
N2 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
N2 C25 C26 109.70(18) . . ?
N2 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N2 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N6 C26 C27 121.7(2) . . ?
N6 C26 C25 115.26(19) . . ?
C27 C26 C25 123.1(2) . . ?
C28 C27 C26 119.0(2) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 119.5(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N6 C30 C29 122.6(2) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N2 C31 C32 110.71(19) . . ?
N2 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N1 C32 C31 111.05(19) . . ?
N1 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
N1 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N11 C33 C34 178.1(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 N1 C1 C2 66.9(2) . . . . ?
C7 N1 C1 C2 -54.8(3) . . . . ?
Co1 N1 C1 C2 -170.58(16) . . . . ?
C6 N7 C2 C3 0.9(4) . . . . ?
C6 N7 C2 C1 179.5(2) . . . . ?
N1 C1 C2 N7 87.6(3) . . . . ?
N1 C1 C2 C3 -93.8(3) . . . . ?
N7 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C2 N7 C6 C5 -0.4(4) . . . . ?
C4 C5 C6 N7 -0.5(4) . . . . ?
C32 N1 C7 C8 166.51(19) . . . . ?
C1 N1 C7 C8 -72.1(2) . . . . ?
Co1 N1 C7 C8 50.5(2) . . . . ?
C15 N4 C8 C7 -85.0(2) . . . . ?
C9 N4 C8 C7 153.51(18) . . . . ?
Co1 N4 C8 C7 36.6(2) . . . . ?
N1 C7 C8 N4 -61.4(2) . . . . ?
C15 N4 C9 C10 162.43(19) . . . . ?
C8 N4 C9 C10 -76.2(2) . . . . ?
Co1 N4 C9 C10 42.5(2) . . . . ?
C14 N5 C10 C11 1.0(3) . . . . ?
Co1 N5 C10 C11 -172.2(2) . . . . ?
C14 N5 C10 C9 -178.3(2) . . . . ?
Co1 N5 C10 C9 8.4(3) . . . . ?
N4 C9 C10 N5 -35.2(3) . . . . ?
N4 C9 C10 C11 145.5(2) . . . . ?
N5 C10 C11 C12 -1.6(4) . . . . ?
C9 C10 C11 C12 177.7(3) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C10 N5 C14 C13 0.4(3) . . . . ?
Co1 N5 C14 C13 172.93(18) . . . . ?
C12 C13 C14 N5 -1.1(4) . . . . ?
C9 N4 C15 C16 -74.1(2) . . . . ?
C8 N4 C15 C16 164.56(19) . . . . ?
Co1 N4 C15 C16 43.6(2) . . . . ?
C23 N3 C16 C15 -78.7(2) . . . . ?
C17 N3 C16 C15 158.48(19) . . . . ?
Co1 N3 C16 C15 33.0(2) . . . . ?
N4 C15 C16 N3 -51.8(3) . . . . ?
C23 N3 C17 C18 -56.8(2) . . . . ?
C16 N3 C17 C18 64.8(2) . . . . ?
Co1 N3 C17 C18 -172.96(15) . . . . ?
C22 N8 C18 C19 1.1(4) . . . . ?
C22 N8 C18 C17 -178.0(2) . . . . ?
N3 C17 C18 N8 91.8(3) . . . . ?
N3 C17 C18 C19 -87.3(3) . . . . ?
N8 C18 C19 C20 -2.3(4) . . . . ?
C17 C18 C19 C20 176.8(2) . . . . ?
C18 C19 C20 C21 1.7(4) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C18 N8 C22 C21 0.7(4) . . . . ?
C20 C21 C22 N8 -1.2(5) . . . . ?
C16 N3 C23 C24 165.2(2) . . . . ?
C17 N3 C23 C24 -73.9(2) . . . . ?
Co1 N3 C23 C24 49.3(2) . . . . ?
C25 N2 C24 C23 152.28(19) . . . . ?
C31 N2 C24 C23 -86.2(2) . . . . ?
Co1 N2 C24 C23 36.0(2) . . . . ?
N3 C23 C24 N2 -60.4(2) . . . . ?
C31 N2 C25 C26 163.66(19) . . . . ?
C24 N2 C25 C26 -74.8(2) . . . . ?
Co1 N2 C25 C26 43.6(2) . . . . ?
C30 N6 C26 C27 1.5(3) . . . . ?
Co1 N6 C26 C27 -170.38(18) . . . . ?
C30 N6 C26 C25 -178.4(2) . . . . ?
Co1 N6 C26 C25 9.8(2) . . . . ?
N2 C25 C26 N6 -37.0(3) . . . . ?
N2 C25 C26 C27 143.2(2) . . . . ?
N6 C26 C27 C28 -2.1(4) . . . . ?
C25 C26 C27 C28 177.7(2) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C26 N6 C30 C29 0.0(3) . . . . ?
Co1 N6 C30 C29 170.95(17) . . . . ?
C28 C29 C30 N6 -0.8(4) . . . . ?
C25 N2 C31 C32 -74.7(2) . . . . ?
C24 N2 C31 C32 163.99(19) . . . . ?
Co1 N2 C31 C32 42.5(2) . . . . ?
C7 N1 C32 C31 -78.6(2) . . . . ?
C1 N1 C32 C31 158.65(18) . . . . ?
Co1 N1 C32 C31 33.2(2) . . . . ?
N2 C31 C32 N1 -51.1(3) . . . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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 2325454'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H90 B2 N8 O Zn'
_chemical_formula_weight         1314.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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                   13.4678(4)
_cell_length_b                   14.9264(4)
_cell_length_c                   18.4215(7)
_cell_angle_alpha                84.4150(10)
_cell_angle_beta                 83.5480(10)
_cell_angle_gamma                78.6270(10)
_cell_volume                     3596.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21416
_cell_measurement_theta_min      2.421
_cell_measurement_theta_max      72.289

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.871
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54916
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         72.724
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             14054
_reflns_number_gt                11156
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0755P)²+1.0998P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0099(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14054
_refine_ls_number_parameters     868
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001

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 0.74065(2) 0.80756(2) 0.73834(2) 0.05372(14) Uani 1 1 d . . . . .
N1 N 0.66259(15) 0.77709(15) 0.63709(11) 0.0599(5) Uani 1 1 d . . . . .
N2 N 0.57594(15) 0.88444(14) 0.76129(11) 0.0612(5) Uani 1 1 d . . . . .
N3 N 0.76021(17) 0.94922(14) 0.77000(12) 0.0664(5) Uani 1 1 d . . . . .
N4 N 0.84504(15) 0.84742(15) 0.64307(11) 0.0611(5) Uani 1 1 d . . . . .
N5 N 0.89740(14) 0.73519(13) 0.76392(10) 0.0535(4) Uani 1 1 d . . . . .
N6 N 0.67084(14) 0.71530(13) 0.81381(10) 0.0542(4) Uani 1 1 d . . . . .
N7 N 0.7448(2) 0.84874(18) 0.90669(13) 0.0787(6) Uani 1 1 d . . . . .
N8 N 0.80420(17) 0.61430(16) 0.66451(13) 0.0725(6) Uani 1 1 d . . . . .
O1 O 0.1290(5) 0.3933(6) 0.6687(4) 0.241(3) Uani 1 1 d D . . . .
B1 B 0.7018(2) 0.2145(2) 0.48179(16) 0.0619(7) Uani 1 1 d . . . . .
B2 B 0.7472(2) 0.2341(2) 0.96105(16) 0.0615(7) Uani 1 1 d . . . . .
C1 C 0.8802(2) 0.9306(2) 0.65856(16) 0.0756(8) Uani 1 1 d . . . . .
H1A H 0.902819 0.961815 0.612823 0.091 Uiso 1 1 calc R U . . .
H1B H 0.937660 0.913355 0.687708 0.091 Uiso 1 1 calc R U . . .
C2 C 0.7969(2) 0.99456(19) 0.69900(17) 0.0780(8) Uani 1 1 d . . . . .
H2A H 0.821913 1.048615 0.708264 0.094 Uiso 1 1 calc R U . . .
H2B H 0.740625 1.014017 0.668937 0.094 Uiso 1 1 calc R U . . .
C3 C 0.6599(2) 1.00389(19) 0.79640(19) 0.0810(8) Uani 1 1 d . . . . .
H3A H 0.662321 1.068641 0.788319 0.097 Uiso 1 1 calc R U . . .
H3B H 0.646423 0.989689 0.848664 0.097 Uiso 1 1 calc R U . . .
C4 C 0.5743(2) 0.98413(19) 0.75742(18) 0.0777(8) Uani 1 1 d . . . . .
H4A H 0.509568 1.014953 0.779895 0.093 Uiso 1 1 calc R U . . .
H4B H 0.581330 1.007758 0.706533 0.093 Uiso 1 1 calc R U . . .
C5 C 0.51201(19) 0.8616(2) 0.70819(15) 0.0697(7) Uani 1 1 d . . . . .
H5A H 0.452744 0.909957 0.703944 0.084 Uiso 1 1 calc R U . . .
H5B H 0.488615 0.805195 0.725836 0.084 Uiso 1 1 calc R U . . .
C6 C 0.57044(19) 0.8502(2) 0.63422(14) 0.0685(7) Uani 1 1 d . . . . .
H6A H 0.526719 0.835209 0.600598 0.082 Uiso 1 1 calc R U . . .
H6B H 0.590448 0.907679 0.615557 0.082 Uiso 1 1 calc R U . . .
C7 C 0.7320(2) 0.7901(2) 0.57000(13) 0.0699(7) Uani 1 1 d . . . . .
H7A H 0.692558 0.805454 0.528074 0.084 Uiso 1 1 calc R U . . .
H7B H 0.779448 0.733202 0.562107 0.084 Uiso 1 1 calc R U . . .
C8 C 0.7902(2) 0.8646(2) 0.57563(14) 0.0720(7) Uani 1 1 d . . . . .
H8A H 0.838912 0.867496 0.532851 0.086 Uiso 1 1 calc R U . . .
H8B H 0.743711 0.923107 0.576760 0.086 Uiso 1 1 calc R U . . .
C9 C 0.93421(18) 0.7728(2) 0.63394(13) 0.0652(6) Uani 1 1 d . . . . .
H9A H 0.988803 0.796018 0.603733 0.078 Uiso 1 1 calc R U . . .
H9B H 0.916426 0.724538 0.609233 0.078 Uiso 1 1 calc R U . . .
C10 C 0.96984(17) 0.73456(17) 0.70696(13) 0.0580(5) Uani 1 1 d . . . . .
C11 C 1.0704(2) 0.6969(2) 0.71434(17) 0.0762(7) Uani 1 1 d . . . . .
H11 H 1.118836 0.697564 0.674221 0.091 Uiso 1 1 calc R U . . .
C12 C 1.0986(2) 0.6581(2) 0.78159(18) 0.0843(9) Uani 1 1 d . . . . .
H12 H 1.166237 0.632779 0.787633 0.101 Uiso 1 1 calc R U . . .
C13 C 1.0255(2) 0.6574(2) 0.83936(17) 0.0774(8) Uani 1 1 d . . . . .
H13 H 1.042611 0.631080 0.885217 0.093 Uiso 1 1 calc R U . . .
C14 C 0.92695(19) 0.69606(17) 0.82876(14) 0.0608(6) Uani 1 1 d . . . . .
H14 H 0.877831 0.695241 0.868444 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6309(2) 0.68715(19) 0.64007(17) 0.0707(7) Uani 1 1 d . . . . .
H15A H 0.604451 0.682478 0.593995 0.085 Uiso 1 1 calc R U . . .
H15B H 0.575348 0.686073 0.678356 0.085 Uiso 1 1 calc R U . . .
C16 C 0.7113(2) 0.60402(18) 0.65376(14) 0.0640(6) Uani 1 1 d . . . . .
C17 C 0.6870(3) 0.5183(2) 0.6563(2) 0.0956(10) Uani 1 1 d . . . . .
H17 H 0.622016 0.512253 0.647619 0.115 Uiso 1 1 calc R U . . .
C18 C 0.7590(3) 0.4416(3) 0.6717(3) 0.1163(14) Uani 1 1 d . . . . .
H18 H 0.742968 0.383499 0.674492 0.140 Uiso 1 1 calc R U . . .
C19 C 0.8536(3) 0.4520(2) 0.6826(2) 0.1004(11) Uani 1 1 d . . . . .
H19 H 0.903961 0.401428 0.692806 0.120 Uiso 1 1 calc R U . . .
C20 C 0.8730(2) 0.5385(2) 0.67830(19) 0.0829(8) Uani 1 1 d . . . . .
H20 H 0.938285 0.545346 0.685407 0.099 Uiso 1 1 calc R U . . .
C21 C 0.5405(2) 0.8497(2) 0.83567(15) 0.0682(6) Uani 1 1 d . . . . .
H21A H 0.466663 0.861101 0.841437 0.082 Uiso 1 1 calc R U . . .
H21B H 0.563205 0.882415 0.871728 0.082 Uiso 1 1 calc R U . . .
C22 C 0.58010(17) 0.74968(18) 0.84880(13) 0.0594(6) Uani 1 1 d . . . . .
C23 C 0.5295(2) 0.6956(2) 0.89910(16) 0.0799(8) Uani 1 1 d . . . . .
H23 H 0.465932 0.719943 0.921742 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5728(3) 0.6063(3) 0.91555(19) 0.0913(10) Uani 1 1 d . . . . .
H24 H 0.539441 0.569505 0.949674 0.110 Uiso 1 1 calc R U . . .
C25 C 0.6663(2) 0.5714(2) 0.88105(18) 0.0816(8) Uani 1 1 d . . . . .
H25 H 0.697820 0.511128 0.892049 0.098 Uiso 1 1 calc R U . . .
C26 C 0.71219(19) 0.62721(17) 0.83013(14) 0.0618(6) Uani 1 1 d . . . . .
H26 H 0.774634 0.603023 0.805837 0.074 Uiso 1 1 calc R U . . .
C27 C 0.8344(3) 0.9500(2) 0.82402(17) 0.0788(8) Uani 1 1 d . . . . .
H27A H 0.825730 1.011926 0.838766 0.095 Uiso 1 1 calc R U . . .
H27B H 0.902523 0.934570 0.799673 0.095 Uiso 1 1 calc R U . . .
C28 C 0.8265(2) 0.88618(19) 0.89188(16) 0.0741(7) Uani 1 1 d . . . . .
C29 C 0.9047(3) 0.8676(2) 0.9365(2) 0.0979(11) Uani 1 1 d . . . . .
H29 H 0.961115 0.895505 0.925529 0.117 Uiso 1 1 calc R U . . .
C30 C 0.8983(4) 0.8065(3) 0.9981(2) 0.1087(13) Uani 1 1 d . . . . .
H30 H 0.950583 0.792364 1.028658 0.130 Uiso 1 1 calc R U . . .
C31 C 0.8143(3) 0.7678(3) 1.01282(18) 0.1005(11) Uani 1 1 d . . . . .
H31 H 0.808058 0.726906 1.053754 0.121 Uiso 1 1 calc R U . . .
C32 C 0.7394(3) 0.7898(3) 0.96688(16) 0.0908(9) Uani 1 1 d . . . . .
H32 H 0.682068 0.763127 0.977321 0.109 Uiso 1 1 calc R U . . .
C33 C 0.70867(18) 0.11607(18) 0.44713(13) 0.0607(6) Uani 1 1 d . . . . .
C34 C 0.7857(2) 0.0858(2) 0.39234(15) 0.0766(7) Uani 1 1 d . . . . .
H34 H 0.834815 0.121498 0.377498 0.092 Uiso 1 1 calc R U . . .
C35 C 0.7918(3) 0.0053(3) 0.35949(18) 0.0904(10) Uani 1 1 d . . . . .
H35 H 0.844696 -0.012010 0.323648 0.108 Uiso 1 1 calc R U . . .
C36 C 0.7212(3) -0.0491(2) 0.37903(18) 0.0869(9) Uani 1 1 d . . . . .
H36 H 0.724989 -0.102865 0.356391 0.104 Uiso 1 1 calc R U . . .
C37 C 0.6445(2) -0.0230(2) 0.43259(17) 0.0774(8) Uani 1 1 d . . . . .
H37 H 0.595519 -0.059052 0.446262 0.093 Uiso 1 1 calc R U . . .
C38 C 0.6396(2) 0.05658(18) 0.46633(14) 0.0640(6) Uani 1 1 d . . . . .
H38 H 0.588035 0.071494 0.503596 0.077 Uiso 1 1 calc R U . . .
C39 C 0.81538(19) 0.2208(2) 0.50402(13) 0.0634(6) Uani 1 1 d . . . . .
C40 C 0.8812(2) 0.1435(2) 0.53010(15) 0.0732(7) Uani 1 1 d . . . . .
H40 H 0.863928 0.086484 0.528426 0.088 Uiso 1 1 calc R U . . .
C41 C 0.9711(2) 0.1472(3) 0.55843(16) 0.0848(9) Uani 1 1 d . . . . .
H41 H 1.012259 0.093313 0.575341 0.102 Uiso 1 1 calc R U . . .
C42 C 0.9994(2) 0.2290(3) 0.56164(17) 0.0912(10) Uani 1 1 d . . . . .
H42 H 1.059118 0.231926 0.581535 0.109 Uiso 1 1 calc R U . . .
C43 C 0.9390(3) 0.3067(3) 0.5352(2) 0.0969(11) Uani 1 1 d . . . . .
H43 H 0.958265 0.363024 0.536298 0.116 Uiso 1 1 calc R U . . .
C44 C 0.8480(2) 0.3030(2) 0.50645(18) 0.0822(8) Uani 1 1 d . . . . .
H44 H 0.808383 0.357086 0.488468 0.099 Uiso 1 1 calc R U . . .
C45 C 0.66057(18) 0.30029(19) 0.42145(15) 0.0658(6) Uani 1 1 d . . . . .
C46 C 0.6626(2) 0.2913(2) 0.34619(15) 0.0755(8) Uani 1 1 d . . . . .
H46 H 0.686142 0.233855 0.328490 0.091 Uiso 1 1 calc R U . . .
C47 C 0.6302(3) 0.3659(4) 0.2970(2) 0.1015(12) Uani 1 1 d . . . . .
H47 H 0.632763 0.357316 0.247463 0.122 Uiso 1 1 calc R U . . .
C48 C 0.5953(3) 0.4506(3) 0.3206(3) 0.1144(15) Uani 1 1 d . . . . .
H48 H 0.574893 0.500106 0.287416 0.137 Uiso 1 1 calc R U . . .
C49 C 0.5901(3) 0.4629(3) 0.3945(3) 0.1081(13) Uani 1 1 d . . . . .
H49 H 0.565699 0.520544 0.411545 0.130 Uiso 1 1 calc R U . . .
C50 C 0.6217(2) 0.3884(2) 0.4428(2) 0.0847(8) Uani 1 1 d . . . . .
H50 H 0.616775 0.397702 0.492377 0.102 Uiso 1 1 calc R U . . .
C51 C 0.62167(18) 0.22418(17) 0.55604(13) 0.0587(5) Uani 1 1 d . . . . .
C52 C 0.5173(2) 0.2371(2) 0.55177(15) 0.0717(7) Uani 1 1 d . . . . .
H52 H 0.494102 0.240103 0.505753 0.086 Uiso 1 1 calc R U . . .
C53 C 0.4458(2) 0.2458(2) 0.61234(17) 0.0829(8) Uani 1 1 d . . . . .
H53 H 0.376889 0.253182 0.606520 0.099 Uiso 1 1 calc R U . . .
C54 C 0.4775(2) 0.2434(2) 0.68097(17) 0.0853(9) Uani 1 1 d . . . . .
H54 H 0.430264 0.249601 0.721920 0.102 Uiso 1 1 calc R U . . .
C55 C 0.5794(2) 0.2320(2) 0.68846(16) 0.0798(8) Uani 1 1 d . . . . .
H55 H 0.601467 0.231231 0.734597 0.096 Uiso 1 1 calc R U . . .
C56 C 0.6498(2) 0.22135(19) 0.62713(14) 0.0671(6) Uani 1 1 d . . . . .
H56 H 0.718695 0.211963 0.633722 0.080 Uiso 1 1 calc R U . . .
C57 C 0.82813(19) 0.18871(18) 0.89528(14) 0.0624(6) Uani 1 1 d . . . . .
C58 C 0.91675(19) 0.1262(2) 0.90929(18) 0.0741(7) Uani 1 1 d . . . . .
H58 H 0.925558 0.102126 0.957121 0.089 Uiso 1 1 calc R U . . .
C59 C 0.9927(2) 0.0988(3) 0.8534(3) 0.0999(12) Uani 1 1 d . . . . .
H59 H 1.051633 0.057816 0.864251 0.120 Uiso 1 1 calc R U . . .
C60 C 0.9794(3) 0.1334(3) 0.7814(2) 0.1061(13) Uani 1 1 d . . . . .
H60 H 1.030187 0.116339 0.744122 0.127 Uiso 1 1 calc R U . . .
C61 C 0.8925(3) 0.1917(3) 0.76560(19) 0.0915(10) Uani 1 1 d . . . . .
H61 H 0.882873 0.213404 0.717362 0.110 Uiso 1 1 calc R U . . .
C62 C 0.8182(2) 0.2188(2) 0.82149(16) 0.0750(7) Uani 1 1 d . . . . .
H62 H 0.759107 0.258751 0.809564 0.090 Uiso 1 1 calc R U . . .
C63 C 0.78216(18) 0.32960(18) 0.97835(14) 0.0622(6) Uani 1 1 d . . . . .
C64 C 0.8675(2) 0.36049(19) 0.94317(17) 0.0706(7) Uani 1 1 d . . . . .
H64 H 0.907243 0.325882 0.907434 0.085 Uiso 1 1 calc R U . . .
C65 C 0.8962(2) 0.4401(2) 0.9587(2) 0.0862(9) Uani 1 1 d . . . . .
H65 H 0.953859 0.457682 0.933362 0.103 Uiso 1 1 calc R U . . .
C66 C 0.8402(3) 0.4934(2) 1.0111(2) 0.0911(10) Uani 1 1 d . . . . .
H66 H 0.859852 0.546484 1.022086 0.109 Uiso 1 1 calc R U . . .
C67 C 0.7552(3) 0.4667(2) 1.04679(19) 0.0863(9) Uani 1 1 d . . . . .
H67 H 0.715954 0.502071 1.082281 0.104 Uiso 1 1 calc R U . . .
C68 C 0.7272(2) 0.3874(2) 1.03040(17) 0.0748(7) Uani 1 1 d . . . . .
H68 H 0.668445 0.371420 1.055346 0.090 Uiso 1 1 calc R U . . .
C69 C 0.63273(19) 0.2589(2) 0.93198(14) 0.0653(6) Uani 1 1 d . . . . .
C70 C 0.5936(3) 0.3439(3) 0.9008(2) 0.1015(11) Uani 1 1 d . . . . .
H70 H 0.632541 0.389231 0.898575 0.122 Uiso 1 1 calc R U . . .
C71 C 0.4997(3) 0.3671(4) 0.8721(3) 0.1243(15) Uani 1 1 d . . . . .
H71 H 0.477061 0.426432 0.852430 0.149 Uiso 1 1 calc R U . . .
C72 C 0.4420(3) 0.3025(4) 0.8732(2) 0.1189(17) Uani 1 1 d . . . . .
H72 H 0.378889 0.316929 0.854552 0.143 Uiso 1 1 calc R U . . .
C73 C 0.4767(3) 0.2173(4) 0.9015(2) 0.1121(14) Uani 1 1 d . . . . .
H73 H 0.438362 0.171917 0.901129 0.135 Uiso 1 1 calc R U . . .
C74 C 0.5691(2) 0.1965(3) 0.93108(19) 0.0896(9) Uani 1 1 d . . . . .
H74 H 0.589813 0.137261 0.951618 0.108 Uiso 1 1 calc R U . . .
C75 C 0.7478(2) 0.16173(19) 1.03525(14) 0.0659(6) Uani 1 1 d . . . . .
C76 C 0.7621(2) 0.1814(2) 1.10527(16) 0.0781(8) Uani 1 1 d . . . . .
H76 H 0.774589 0.239091 1.111526 0.094 Uiso 1 1 calc R U . . .
C77 C 0.7587(3) 0.1192(3) 1.16615(18) 0.0926(10) Uani 1 1 d . . . . .
H77 H 0.768554 0.136314 1.211639 0.111 Uiso 1 1 calc R U . . .
C78 C 0.7410(3) 0.0337(3) 1.1603(2) 0.0947(10) Uani 1 1 d . . . . .
H78 H 0.736803 -0.007332 1.201430 0.114 Uiso 1 1 calc R U . . .
C79 C 0.7298(3) 0.0097(2) 1.0929(2) 0.0958(10) Uani 1 1 d . . . . .
H79 H 0.719174 -0.048830 1.087473 0.115 Uiso 1 1 calc R U . . .
C80 C 0.7341(3) 0.0720(2) 1.03188(18) 0.0839(8) Uani 1 1 d . . . . .
H80 H 0.727486 0.052846 0.986415 0.101 Uiso 1 1 calc R U . . .
C81 C 0.1775(6) 0.4308(5) 0.5468(4) 0.189(3) Uani 1 1 d D . . . .
H81A H 0.171749 0.368467 0.542406 0.284 Uiso 1 1 calc R U . . .
H81B H 0.240887 0.441983 0.521815 0.284 Uiso 1 1 calc R U . . .
H81C H 0.122205 0.471511 0.525383 0.284 Uiso 1 1 calc R U . . .
C82 C 0.1742(6) 0.4455(7) 0.6198(5) 0.224(4) Uani 1 1 d D . . . .
H82A H 0.243790 0.439680 0.631479 0.268 Uiso 1 1 calc R U . . .
H82B H 0.141063 0.508585 0.625722 0.268 Uiso 1 1 calc R U . . .
C83 C 0.1623(9) 0.3860(9) 0.7341(8) 0.317(7) Uani 1 1 d D . . . .
H83A H 0.235931 0.377537 0.727648 0.380 Uiso 1 1 calc R U . . .
H83B H 0.137235 0.443595 0.756110 0.380 Uiso 1 1 calc R U . . .
C84 C 0.1362(12) 0.3169(13) 0.7827(7) 0.417(14) Uani 1 1 d D . . . .
H84A H 0.070327 0.306761 0.774257 0.626 Uiso 1 1 calc R U . . .
H84B H 0.134400 0.333745 0.831830 0.626 Uiso 1 1 calc R U . . .
H84C H 0.185574 0.261669 0.775902 0.626 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 N6 2.1349(19) . ?
Zn1 N4 2.232(2) . ?
Zn1 N5 2.2517(18) . ?
Zn1 N2 2.301(2) . ?
Zn1 N3 2.318(2) . ?
Zn1 N1 2.3634(19) . ?
N1 C15 1.481(3) . ?
N1 C6 1.484(3) . ?
N1 C7 1.485(3) . ?
N2 C21 1.479(3) . ?
N2 C5 1.478(3) . ?
N2 C4 1.479(3) . ?
N3 C27 1.489(3) . ?
N3 C3 1.491(4) . ?
N3 C2 1.492(4) . ?
N4 C9 1.474(3) . ?
N4 C1 1.477(4) . ?
N4 C8 1.491(3) . ?
N5 C14 1.344(3) . ?
N5 C10 1.349(3) . ?
N6 C26 1.342(3) . ?
N6 C22 1.346(3) . ?
N7 C28 1.320(4) . ?
N7 C32 1.351(4) . ?
N8 C16 1.328(3) . ?
N8 C20 1.337(4) . ?
O1 C83 1.319(11) . ?
O1 C82 1.311(8) . ?
B1 C33 1.641(4) . ?
B1 C51 1.644(4) . ?
B1 C39 1.649(4) . ?
B1 C45 1.662(4) . ?
B2 C57 1.639(4) . ?
B2 C69 1.650(4) . ?
B2 C63 1.655(4) . ?
B2 C75 1.658(4) . ?
C1 C2 1.501(4) . ?
C3 C4 1.514(4) . ?
C5 C6 1.502(4) . ?
C7 C8 1.498(4) . ?
C9 C10 1.501(3) . ?
C10 C11 1.377(3) . ?
C11 C12 1.376(4) . ?
C12 C13 1.366(4) . ?
C13 C14 1.366(4) . ?
C15 C16 1.499(4) . ?
C16 C17 1.378(4) . ?
C17 C18 1.376(5) . ?
C18 C19 1.352(5) . ?
C19 C20 1.360(5) . ?
C21 C22 1.489(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.365(5) . ?
C24 C25 1.373(5) . ?
C25 C26 1.370(4) . ?
C27 C28 1.503(4) . ?
C28 C29 1.377(4) . ?
C29 C30 1.391(5) . ?
C30 C31 1.358(6) . ?
C31 C32 1.359(5) . ?
C33 C34 1.403(4) . ?
C33 C38 1.403(4) . ?
C34 C35 1.381(5) . ?
C35 C36 1.366(5) . ?
C36 C37 1.371(5) . ?
C37 C38 1.380(4) . ?
C39 C44 1.388(4) . ?
C39 C40 1.390(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.359(5) . ?
C42 C43 1.360(5) . ?
C43 C44 1.401(4) . ?
C45 C50 1.393(4) . ?
C45 C46 1.403(4) . ?
C46 C47 1.397(5) . ?
C47 C48 1.355(6) . ?
C48 C49 1.383(7) . ?
C49 C50 1.384(5) . ?
C51 C52 1.391(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.388(4) . ?
C53 C54 1.374(4) . ?
C54 C55 1.369(4) . ?
C55 C56 1.392(4) . ?
C57 C58 1.394(4) . ?
C57 C62 1.402(4) . ?
C58 C59 1.397(5) . ?
C59 C60 1.394(6) . ?
C60 C61 1.355(6) . ?
C61 C62 1.383(4) . ?
C63 C64 1.392(4) . ?
C63 C68 1.400(4) . ?
C64 C65 1.384(4) . ?
C65 C66 1.371(5) . ?
C66 C67 1.365(5) . ?
C67 C68 1.381(4) . ?
C69 C70 1.371(5) . ?
C69 C74 1.386(4) . ?
C70 C71 1.393(5) . ?
C71 C72 1.350(7) . ?
C72 C73 1.341(7) . ?
C73 C74 1.382(5) . ?
C75 C76 1.392(4) . ?
C75 C80 1.395(4) . ?
C76 C77 1.387(4) . ?
C77 C78 1.361(5) . ?
C78 C79 1.357(5) . ?
C79 C80 1.391(5) . ?
C81 C82 1.377(7) . ?
C83 C84 1.371(8) . ?

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
N6 Zn1 N4 155.97(8) . . ?
N6 Zn1 N5 91.72(7) . . ?
N4 Zn1 N5 74.82(7) . . ?
N6 Zn1 N2 75.98(7) . . ?
N4 Zn1 N2 122.86(7) . . ?
N5 Zn1 N2 157.34(7) . . ?
N6 Zn1 N3 122.03(8) . . ?
N4 Zn1 N3 79.59(8) . . ?
N5 Zn1 N3 94.85(7) . . ?
N2 Zn1 N3 76.53(8) . . ?
N6 Zn1 N1 94.40(7) . . ?
N4 Zn1 N1 77.32(7) . . ?
N5 Zn1 N1 122.95(7) . . ?
N2 Zn1 N1 77.57(7) . . ?
N3 Zn1 N1 127.32(7) . . ?
C15 N1 C6 108.4(2) . . ?
C15 N1 C7 110.3(2) . . ?
C6 N1 C7 108.4(2) . . ?
C15 N1 Zn1 117.17(15) . . ?
C6 N1 Zn1 104.25(14) . . ?
C7 N1 Zn1 107.91(14) . . ?
C21 N2 C5 108.9(2) . . ?
C21 N2 C4 111.3(2) . . ?
C5 N2 C4 111.5(2) . . ?
C21 N2 Zn1 105.88(14) . . ?
C5 N2 Zn1 109.55(15) . . ?
C4 N2 Zn1 109.58(16) . . ?
C27 N3 C3 108.8(2) . . ?
C27 N3 C2 108.2(2) . . ?
C3 N3 C2 108.3(2) . . ?
C27 N3 Zn1 117.34(16) . . ?
C3 N3 Zn1 110.38(16) . . ?
C2 N3 Zn1 103.41(16) . . ?
C9 N4 C1 108.6(2) . . ?
C9 N4 C8 110.3(2) . . ?
C1 N4 C8 110.6(2) . . ?
C9 N4 Zn1 108.98(14) . . ?
C1 N4 Zn1 108.77(16) . . ?
C8 N4 Zn1 109.55(15) . . ?
C14 N5 C10 117.2(2) . . ?
C14 N5 Zn1 127.88(16) . . ?
C10 N5 Zn1 114.83(14) . . ?
C26 N6 C22 118.3(2) . . ?
C26 N6 Zn1 124.78(16) . . ?
C22 N6 Zn1 116.87(16) . . ?
C28 N7 C32 118.4(3) . . ?
C16 N8 C20 117.6(3) . . ?
C83 O1 C82 114.1(8) . . ?
C33 B1 C51 111.3(2) . . ?
C33 B1 C39 108.7(2) . . ?
C51 B1 C39 108.3(2) . . ?
C33 B1 C45 109.9(2) . . ?
C51 B1 C45 107.5(2) . . ?
C39 B1 C45 111.1(2) . . ?
C57 B2 C69 108.5(2) . . ?
C57 B2 C63 107.4(2) . . ?
C69 B2 C63 109.6(2) . . ?
C57 B2 C75 110.3(2) . . ?
C69 B2 C75 110.3(2) . . ?
C63 B2 C75 110.7(2) . . ?
N4 C1 C2 111.2(2) . . ?
N3 C2 C1 111.1(2) . . ?
N3 C3 C4 111.7(2) . . ?
N2 C4 C3 110.7(2) . . ?
N2 C5 C6 111.0(2) . . ?
N1 C6 C5 112.1(2) . . ?
N1 C7 C8 111.8(2) . . ?
N4 C8 C7 110.8(2) . . ?
N4 C9 C10 110.7(2) . . ?
N5 C10 C11 122.0(2) . . ?
N5 C10 C9 116.4(2) . . ?
C11 C10 C9 121.5(2) . . ?
C10 C11 C12 119.4(3) . . ?
C13 C12 C11 118.9(3) . . ?
C12 C13 C14 119.0(3) . . ?
N5 C14 C13 123.3(2) . . ?
N1 C15 C16 116.4(2) . . ?
N8 C16 C17 121.2(3) . . ?
N8 C16 C15 119.5(2) . . ?
C17 C16 C15 119.3(3) . . ?
C18 C17 C16 119.8(3) . . ?
C19 C18 C17 119.0(3) . . ?
C18 C19 C20 118.2(3) . . ?
N8 C20 C19 124.2(3) . . ?
N2 C21 C22 111.1(2) . . ?
N6 C22 C23 121.1(3) . . ?
N6 C22 C21 117.5(2) . . ?
C23 C22 C21 121.2(2) . . ?
C24 C23 C22 119.9(3) . . ?
C23 C24 C25 119.1(3) . . ?
C26 C25 C24 118.7(3) . . ?
N6 C26 C25 122.8(3) . . ?
N3 C27 C28 115.9(2) . . ?
N7 C28 C29 121.8(3) . . ?
N7 C28 C27 118.9(2) . . ?
C29 C28 C27 119.4(3) . . ?
C28 C29 C30 119.1(4) . . ?
C31 C30 C29 118.8(3) . . ?
C30 C31 C32 119.0(4) . . ?
N7 C32 C31 122.8(4) . . ?
C34 C33 C38 114.0(3) . . ?
C34 C33 B1 120.9(2) . . ?
C38 C33 B1 125.0(2) . . ?
C35 C34 C33 122.8(3) . . ?
C36 C35 C34 120.8(3) . . ?
C35 C36 C37 118.8(3) . . ?
C36 C37 C38 120.3(3) . . ?
C37 C38 C33 123.2(3) . . ?
C44 C39 C40 114.8(2) . . ?
C44 C39 B1 123.4(3) . . ?
C40 C39 B1 121.4(2) . . ?
C41 C40 C39 123.3(3) . . ?
C42 C41 C40 120.3(3) . . ?
C41 C42 C43 118.8(3) . . ?
C42 C43 C44 120.9(3) . . ?
C39 C44 C43 121.9(3) . . ?
C50 C45 C46 114.7(3) . . ?
C50 C45 B1 121.4(3) . . ?
C46 C45 B1 123.9(3) . . ?
C47 C46 C45 122.0(4) . . ?
C48 C47 C46 120.8(4) . . ?
C47 C48 C49 119.4(3) . . ?
C48 C49 C50 119.2(4) . . ?
C49 C50 C45 123.8(4) . . ?
C52 C51 C56 114.4(2) . . ?
C52 C51 B1 120.9(2) . . ?
C56 C51 B1 124.7(2) . . ?
C53 C52 C51 123.7(3) . . ?
C54 C53 C52 119.6(3) . . ?
C55 C54 C53 119.3(3) . . ?
C54 C55 C56 120.1(3) . . ?
C55 C56 C51 122.9(3) . . ?
C58 C57 C62 115.8(3) . . ?
C58 C57 B2 122.3(2) . . ?
C62 C57 B2 121.5(2) . . ?
C57 C58 C59 121.8(3) . . ?
C60 C59 C58 119.5(3) . . ?
C61 C60 C59 120.2(3) . . ?
C60 C61 C62 119.7(4) . . ?
C61 C62 C57 123.0(3) . . ?
C64 C63 C68 113.6(3) . . ?
C64 C63 B2 124.0(2) . . ?
C68 C63 B2 122.4(2) . . ?
C65 C64 C63 123.3(3) . . ?
C66 C65 C64 120.6(3) . . ?
C67 C66 C65 118.5(3) . . ?
C66 C67 C68 120.2(3) . . ?
C67 C68 C63 123.7(3) . . ?
C70 C69 C74 112.6(3) . . ?
C70 C69 B2 122.3(3) . . ?
C74 C69 B2 124.9(3) . . ?
C69 C70 C71 124.7(4) . . ?
C72 C71 C70 119.3(4) . . ?
C73 C72 C71 119.2(4) . . ?
C72 C73 C74 120.4(4) . . ?
C73 C74 C69 123.8(4) . . ?
C76 C75 C80 113.3(3) . . ?
C76 C75 B2 125.5(3) . . ?
C80 C75 B2 121.2(2) . . ?
C77 C76 C75 123.3(3) . . ?
C78 C77 C76 121.0(3) . . ?
C77 C78 C79 118.2(3) . . ?
C78 C79 C80 120.6(4) . . ?
C79 C80 C75 123.5(3) . . ?
O1 C82 C81 118.8(8) . . ?
C84 C83 O1 116.9(12) . . ?

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_Co-BPh4
_database_code_depnum_ccdc_archive 'CCDC 2302669'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2023-10-22 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H90 B2 Cl0 Co N8 O'
_chemical_formula_weight         1308.18

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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                   13.4362(10)
_cell_length_b                   14.8855(9)
_cell_length_c                   18.3909(10)
_cell_angle_alpha                84.615(4)
_cell_angle_beta                 83.752(3)
_cell_angle_gamma                78.677(4)
_cell_volume                     3575.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6700
_cell_measurement_theta_min      2.277
_cell_measurement_theta_max      20.305

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.293
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.967
_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                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54681
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14018
_reflns_number_gt                8397
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0841P)²+0.6020P] 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         14018
_refine_ls_number_parameters     867
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_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 0.74092(3) 0.80647(3) 0.73805(2) 0.03809(13) Uani 1 1 d . . . . .
N1 N 0.84454(18) 0.84776(18) 0.64276(13) 0.0473(6) Uani 1 1 d . . . . .
N2 N 0.89624(17) 0.73477(16) 0.76219(13) 0.0382(6) Uani 1 1 d . . . . .
N3 N 0.7615(2) 0.94781(17) 0.76846(15) 0.0512(7) Uani 1 1 d . . . . .
N4 N 0.66341(18) 0.77768(17) 0.63860(13) 0.0438(6) Uani 1 1 d . . . . .
N5 N 0.57794(18) 0.88378(17) 0.76140(14) 0.0467(6) Uani 1 1 d . . . . .
N6 N 0.66962(17) 0.71604(16) 0.81484(13) 0.0404(6) Uani 1 1 d . . . . .
N7 N 0.7467(2) 0.8475(2) 0.90589(16) 0.0628(8) Uani 1 1 d . . . . .
N8 N 0.8039(2) 0.61469(19) 0.66688(16) 0.0606(8) Uani 1 1 d . . . . .
O1 O 0.8689(6) 0.6108(6) 0.3307(4) 0.228(3) Uani 1 1 d D . . . .
B1 B 0.2983(3) 0.7855(3) 0.5189(2) 0.0457(9) Uani 1 1 d . . . . .
B2 B 0.7474(3) 0.2333(2) 0.9610(2) 0.0449(8) Uani 1 1 d . . . . .
C1 C 0.5407(2) 0.8514(2) 0.83563(18) 0.0537(8) Uani 1 1 d . . . . .
H1A H 0.466793 0.863816 0.840638 0.064 Uiso 1 1 calc R U . . .
H1B H 0.563672 0.884514 0.871579 0.064 Uiso 1 1 calc R U . . .
C2 C 0.5787(2) 0.7510(2) 0.85000(16) 0.0453(7) Uani 1 1 d . . . . .
C3 C 0.5271(3) 0.6974(3) 0.89982(19) 0.0649(10) Uani 1 1 d . . . . .
H3 H 0.463044 0.721953 0.921692 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5700(3) 0.6086(3) 0.9169(2) 0.0761(12) Uani 1 1 d . . . . .
H4 H 0.536444 0.572494 0.951435 0.091 Uiso 1 1 calc R U . . .
C5 C 0.6632(3) 0.5724(3) 0.8828(2) 0.0677(10) Uani 1 1 d . . . . .
H5 H 0.693949 0.511703 0.893736 0.081 Uiso 1 1 calc R U . . .
C6 C 0.7096(2) 0.6278(2) 0.83230(17) 0.0459(7) Uani 1 1 d . . . . .
H6 H 0.772453 0.603048 0.808742 0.055 Uiso 1 1 calc R U . . .
C7 C 0.5765(3) 0.9840(2) 0.7571(2) 0.0634(10) Uani 1 1 d . . . . .
H7A H 0.511878 1.015314 0.779610 0.076 Uiso 1 1 calc R U . . .
H7B H 0.583553 1.007367 0.706142 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6627(3) 1.0027(2) 0.7962(2) 0.0658(10) Uani 1 1 d . . . . .
H8A H 0.665763 1.067529 0.788785 0.079 Uiso 1 1 calc R U . . .
H8B H 0.650057 0.987630 0.848395 0.079 Uiso 1 1 calc R U . . .
C9 C 0.8366(3) 0.9476(2) 0.82282(19) 0.0609(9) Uani 1 1 d . . . . .
H9A H 0.904626 0.930957 0.798470 0.073 Uiso 1 1 calc R U . . .
H9B H 0.829281 1.009719 0.837306 0.073 Uiso 1 1 calc R U . . .
C10 C 0.8282(3) 0.8849(2) 0.89073(19) 0.0578(9) Uani 1 1 d . . . . .
C11 C 0.9079(3) 0.8661(3) 0.9352(2) 0.0823(13) Uani 1 1 d . . . . .
H11 H 0.964649 0.893655 0.924029 0.099 Uiso 1 1 calc R U . . .
C12 C 0.9011(4) 0.8053(3) 0.9967(2) 0.0909(15) Uani 1 1 d . . . . .
H12 H 0.954158 0.790646 1.026885 0.109 Uiso 1 1 calc R U . . .
C13 C 0.8164(4) 0.7671(3) 1.0127(2) 0.0836(13) Uani 1 1 d . . . . .
H13 H 0.810238 0.726482 1.053824 0.100 Uiso 1 1 calc R U . . .
C14 C 0.7410(3) 0.7902(3) 0.9666(2) 0.0765(11) Uani 1 1 d . . . . .
H14 H 0.682597 0.764967 0.977766 0.092 Uiso 1 1 calc R U . . .
C15 C 0.7976(3) 0.9944(2) 0.6985(2) 0.0666(10) Uani 1 1 d . . . . .
H15A H 0.823075 1.048163 0.708622 0.080 Uiso 1 1 calc R U . . .
H15B H 0.741098 1.014742 0.668511 0.080 Uiso 1 1 calc R U . . .
C16 C 0.8804(3) 0.9308(2) 0.6574(2) 0.0611(9) Uani 1 1 d . . . . .
H16A H 0.901965 0.961975 0.611428 0.073 Uiso 1 1 calc R U . . .
H16B H 0.938699 0.913728 0.686045 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9342(2) 0.7727(2) 0.63298(16) 0.0513(8) Uani 1 1 d . . . . .
H17A H 0.988954 0.796025 0.603038 0.062 Uiso 1 1 calc R U . . .
H17B H 0.916299 0.724455 0.607865 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9696(2) 0.7341(2) 0.70616(16) 0.0430(7) Uani 1 1 d . . . . .
C19 C 1.0703(2) 0.6969(2) 0.7139(2) 0.0585(9) Uani 1 1 d . . . . .
H19 H 1.119162 0.697976 0.674022 0.070 Uiso 1 1 calc R U . . .
C20 C 1.0979(3) 0.6582(3) 0.7813(2) 0.0664(10) Uani 1 1 d . . . . .
H20 H 1.165681 0.633172 0.787786 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0242(3) 0.6569(2) 0.8387(2) 0.0591(9) Uani 1 1 d . . . . .
H21 H 1.040871 0.630389 0.884678 0.071 Uiso 1 1 calc R U . . .
C22 C 0.9252(2) 0.6954(2) 0.82720(16) 0.0439(7) Uani 1 1 d . . . . .
H22 H 0.875480 0.694141 0.866463 0.053 Uiso 1 1 calc R U . . .
C23 C 0.7896(3) 0.8643(2) 0.57572(17) 0.0565(9) Uani 1 1 d . . . . .
H23A H 0.838056 0.866906 0.532811 0.068 Uiso 1 1 calc R U . . .
H23B H 0.742920 0.922983 0.576731 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6312(2) 0.6877(2) 0.64220(19) 0.0550(9) Uani 1 1 d . . . . .
H24A H 0.603440 0.682980 0.596487 0.066 Uiso 1 1 calc R U . . .
H24B H 0.576422 0.686964 0.681085 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7122(2) 0.6036(2) 0.65527(17) 0.0487(8) Uani 1 1 d . . . . .
C26 C 0.6875(3) 0.5183(3) 0.6569(2) 0.0772(12) Uani 1 1 d . . . . .
H26 H 0.622468 0.512336 0.647869 0.093 Uiso 1 1 calc R U . . .
C27 C 0.7593(4) 0.4423(3) 0.6719(3) 0.1016(16) Uani 1 1 d . . . . .
H27 H 0.743251 0.384085 0.673615 0.122 Uiso 1 1 calc R U . . .
C28 C 0.8541(3) 0.4519(3) 0.6843(3) 0.0843(13) Uani 1 1 d . . . . .
H28 H 0.904308 0.401127 0.694898 0.101 Uiso 1 1 calc R U . . .
C29 C 0.8731(3) 0.5392(3) 0.6805(2) 0.0690(10) Uani 1 1 d . . . . .
H29 H 0.938399 0.546403 0.687946 0.083 Uiso 1 1 calc R U . . .
C30 C 0.7312(2) 0.7894(2) 0.57068(17) 0.0543(9) Uani 1 1 d . . . . .
H30A H 0.690674 0.804265 0.529116 0.065 Uiso 1 1 calc R U . . .
H30B H 0.778531 0.732191 0.562776 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5703(2) 0.8503(2) 0.63467(17) 0.0529(8) Uani 1 1 d . . . . .
H31A H 0.526884 0.834273 0.601048 0.063 Uiso 1 1 calc R U . . .
H31B H 0.589661 0.908134 0.615739 0.063 Uiso 1 1 calc R U . . .
C32 C 0.5121(2) 0.8617(2) 0.70852(18) 0.0549(9) Uani 1 1 d . . . . .
H32A H 0.453175 0.910760 0.704599 0.066 Uiso 1 1 calc R U . . .
H32B H 0.488203 0.805483 0.726014 0.066 Uiso 1 1 calc R U . . .
C33 C 0.1852(2) 0.7784(2) 0.49614(16) 0.0476(8) Uani 1 1 d . . . . .
C34 C 0.1516(3) 0.6968(3) 0.4936(2) 0.0673(10) Uani 1 1 d . . . . .
H34 H 0.191319 0.642803 0.511979 0.081 Uiso 1 1 calc R U . . .
C35 C 0.0617(3) 0.6913(3) 0.4649(2) 0.0809(12) Uani 1 1 d . . . . .
H35 H 0.043064 0.634506 0.463742 0.097 Uiso 1 1 calc R U . . .
C36 C 0.0004(3) 0.7696(4) 0.4384(2) 0.0766(13) Uani 1 1 d . . . . .
H36 H -0.059410 0.766418 0.418514 0.092 Uiso 1 1 calc R U . . .
C37 C 0.0284(3) 0.8522(3) 0.44152(19) 0.0692(11) Uani 1 1 d . . . . .
H37 H -0.012991 0.906015 0.424512 0.083 Uiso 1 1 calc R U . . .
C38 C 0.1186(2) 0.8560(3) 0.47002(18) 0.0593(9) Uani 1 1 d . . . . .
H38 H 0.135663 0.913245 0.471877 0.071 Uiso 1 1 calc R U . . .
C39 C 0.3786(2) 0.7755(2) 0.44426(16) 0.0425(7) Uani 1 1 d . . . . .
C40 C 0.3503(3) 0.7785(2) 0.37310(17) 0.0529(8) Uani 1 1 d . . . . .
H40 H 0.281377 0.787810 0.366292 0.063 Uiso 1 1 calc R U . . .
C41 C 0.4206(3) 0.7682(3) 0.31244(19) 0.0635(10) Uani 1 1 d . . . . .
H41 H 0.398305 0.769120 0.266203 0.076 Uiso 1 1 calc R U . . .
C42 C 0.5223(3) 0.7566(3) 0.3195(2) 0.0719(11) Uani 1 1 d . . . . .
H42 H 0.569356 0.751318 0.278422 0.086 Uiso 1 1 calc R U . . .
C43 C 0.5541(3) 0.7529(3) 0.3883(2) 0.0679(10) Uani 1 1 d . . . . .
H43 H 0.623289 0.744370 0.394189 0.082 Uiso 1 1 calc R U . . .
C44 C 0.4835(2) 0.7618(2) 0.44879(19) 0.0577(9) Uani 1 1 d . . . . .
H44 H 0.507024 0.758394 0.494875 0.069 Uiso 1 1 calc R U . . .
C45 C 0.2920(2) 0.8838(2) 0.55311(16) 0.0462(8) Uani 1 1 d . . . . .
C46 C 0.3608(2) 0.9434(2) 0.53413(17) 0.0489(8) Uani 1 1 d . . . . .
H46 H 0.412634 0.928102 0.497087 0.059 Uiso 1 1 calc R U . . .
C47 C 0.3559(3) 1.0236(2) 0.5673(2) 0.0612(9) Uani 1 1 d . . . . .
H47 H 0.404657 1.059933 0.553109 0.073 Uiso 1 1 calc R U . . .
C48 C 0.2803(3) 1.0498(3) 0.6208(2) 0.0726(11) Uani 1 1 d . . . . .
H48 H 0.276760 1.103733 0.643576 0.087 Uiso 1 1 calc R U . . .
C49 C 0.2089(3) 0.9947(3) 0.6404(2) 0.0723(11) Uani 1 1 d . . . . .
H49 H 0.156073 1.012275 0.676276 0.087 Uiso 1 1 calc R U . . .
C50 C 0.2147(3) 0.9139(3) 0.60780(19) 0.0615(9) Uani 1 1 d . . . . .
H50 H 0.165566 0.878161 0.622581 0.074 Uiso 1 1 calc R U . . .
C51 C 0.3400(2) 0.6992(2) 0.57901(18) 0.0525(8) Uani 1 1 d . . . . .
C52 C 0.3377(2) 0.7083(3) 0.65438(19) 0.0603(9) Uani 1 1 d . . . . .
H52 H 0.314152 0.765798 0.672191 0.072 Uiso 1 1 calc R U . . .
C53 C 0.3696(3) 0.6339(4) 0.7033(2) 0.0861(14) Uani 1 1 d . . . . .
H53 H 0.366404 0.642485 0.752977 0.103 Uiso 1 1 calc R U . . .
C54 C 0.4055(3) 0.5486(4) 0.6795(4) 0.0973(17) Uani 1 1 d . . . . .
H54 H 0.426118 0.499038 0.712689 0.117 Uiso 1 1 calc R U . . .
C55 C 0.4110(3) 0.5367(3) 0.6065(3) 0.0902(14) Uani 1 1 d . . . . .
H55 H 0.436315 0.478918 0.589491 0.108 Uiso 1 1 calc R U . . .
C56 C 0.3787(3) 0.6108(3) 0.5575(2) 0.0719(11) Uani 1 1 d . . . . .
H56 H 0.383051 0.601030 0.507972 0.086 Uiso 1 1 calc R U . . .
C57 C 0.6329(2) 0.2579(2) 0.93125(17) 0.0490(8) Uani 1 1 d . . . . .
C58 C 0.5940(3) 0.3433(3) 0.8998(2) 0.0847(13) Uani 1 1 d . . . . .
H58 H 0.633375 0.388606 0.897134 0.102 Uiso 1 1 calc R U . . .
C59 C 0.4993(4) 0.3665(4) 0.8716(3) 0.1055(17) Uani 1 1 d . . . . .
H59 H 0.476545 0.425803 0.851787 0.127 Uiso 1 1 calc R U . . .
C60 C 0.4412(3) 0.3022(5) 0.8734(3) 0.1002(19) Uani 1 1 d . . . . .
H60 H 0.377528 0.316688 0.855322 0.120 Uiso 1 1 calc R U . . .
C61 C 0.4761(3) 0.2171(5) 0.9016(3) 0.0967(16) Uani 1 1 d . . . . .
H61 H 0.437253 0.171851 0.901600 0.116 Uiso 1 1 calc R U . . .
C62 C 0.5688(3) 0.1957(3) 0.9305(2) 0.0717(11) Uani 1 1 d . . . . .
H62 H 0.589618 0.136120 0.950742 0.086 Uiso 1 1 calc R U . . .
C63 C 0.7485(2) 0.1606(2) 1.03434(18) 0.0501(8) Uani 1 1 d . . . . .
C64 C 0.7344(3) 0.0709(3) 1.0311(2) 0.0684(10) Uani 1 1 d . . . . .
H64 H 0.727420 0.051724 0.985525 0.082 Uiso 1 1 calc R U . . .
C65 C 0.7301(3) 0.0084(3) 1.0917(3) 0.0773(12) Uani 1 1 d . . . . .
H65 H 0.719749 -0.050370 1.085940 0.093 Uiso 1 1 calc R U . . .
C66 C 0.7410(3) 0.0326(3) 1.1600(3) 0.0774(12) Uani 1 1 d . . . . .
H66 H 0.736274 -0.008332 1.201050 0.093 Uiso 1 1 calc R U . . .
C67 C 0.7590(3) 0.1185(3) 1.1661(2) 0.0757(12) Uani 1 1 d . . . . .
H67 H 0.769093 0.135727 1.211634 0.091 Uiso 1 1 calc R U . . .
C68 C 0.7624(3) 0.1808(3) 1.10473(19) 0.0613(9) Uani 1 1 d . . . . .
H68 H 0.774657 0.238782 1.111010 0.074 Uiso 1 1 calc R U . . .
C69 C 0.7824(2) 0.3290(2) 0.97825(17) 0.0454(7) Uani 1 1 d . . . . .
C70 C 0.7277(3) 0.3864(2) 1.03061(19) 0.0575(9) Uani 1 1 d . . . . .
H70 H 0.669236 0.370019 1.055751 0.069 Uiso 1 1 calc R U . . .
C71 C 0.7556(3) 0.4659(2) 1.0470(2) 0.0698(11) Uani 1 1 d . . . . .
H71 H 0.716504 0.501242 1.082748 0.084 Uiso 1 1 calc R U . . .
C72 C 0.8402(3) 0.4929(3) 1.0111(2) 0.0732(12) Uani 1 1 d . . . . .
H72 H 0.859625 0.546369 1.022052 0.088 Uiso 1 1 calc R U . . .
C73 C 0.8957(3) 0.4403(3) 0.9590(2) 0.0688(11) Uani 1 1 d . . . . .
H73 H 0.953391 0.458072 0.933806 0.083 Uiso 1 1 calc R U . . .
C74 C 0.8671(2) 0.3600(2) 0.94290(19) 0.0548(8) Uani 1 1 d . . . . .
H74 H 0.906608 0.325578 0.906806 0.066 Uiso 1 1 calc R U . . .
C75 C 0.8286(2) 0.1876(2) 0.89483(18) 0.0459(8) Uani 1 1 d . . . . .
C76 C 0.9170(2) 0.1257(2) 0.9084(2) 0.0584(9) Uani 1 1 d . . . . .
H76 H 0.925798 0.101185 0.956179 0.070 Uiso 1 1 calc R U . . .
C77 C 0.9933(3) 0.0987(3) 0.8527(3) 0.0816(14) Uani 1 1 d . . . . .
H77 H 1.052530 0.057974 0.863634 0.098 Uiso 1 1 calc R U . . .
C78 C 0.9803(4) 0.1327(3) 0.7817(3) 0.0871(14) Uani 1 1 d . . . . .
H78 H 1.031454 0.115500 0.744606 0.105 Uiso 1 1 calc R U . . .
C79 C 0.8931(3) 0.1915(3) 0.7650(2) 0.0761(12) Uani 1 1 d . . . . .
H79 H 0.883595 0.213458 0.716784 0.091 Uiso 1 1 calc R U . . .
C80 C 0.8187(3) 0.2179(2) 0.82134(19) 0.0592(9) Uani 1 1 d . . . . .
H80 H 0.759217 0.257727 0.809564 0.071 Uiso 1 1 calc R U . . .
C81 C 0.8207(7) 0.5701(5) 0.4544(5) 0.169(3) Uani 1 1 d D . . . .
H81A H 0.886276 0.550711 0.472861 0.253 Uiso 1 1 calc R U . . .
H81B H 0.772691 0.537107 0.481908 0.253 Uiso 1 1 calc R U . . .
H81C H 0.798129 0.634813 0.459094 0.253 Uiso 1 1 calc R U . . .
C82 C 0.8281(7) 0.5525(8) 0.3812(6) 0.210(5) Uani 1 1 d D . . . .
H82A H 0.760067 0.551262 0.368755 0.252 Uiso 1 1 calc R U . . .
H82B H 0.868198 0.491373 0.376138 0.252 Uiso 1 1 calc R U . . .
C84 C 0.8376(10) 0.6067(9) 0.2605(12) 0.353(12) Uani 1 1 d D . . . .
H84A H 0.765647 0.604642 0.263051 0.424 Uiso 1 1 calc R U . . .
H84B H 0.876738 0.553994 0.236471 0.424 Uiso 1 1 calc R U . . .
C85 C 0.8584(12) 0.6889(12) 0.2250(7) 0.355(11) Uani 1 1 d D . . . .
H85A H 0.905262 0.676021 0.182362 0.532 Uiso 1 1 calc R U . . .
H85B H 0.888074 0.720604 0.257727 0.532 Uiso 1 1 calc R U . . .
H85C H 0.796266 0.726783 0.210515 0.532 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 N6 2.140(2) . ?
Co1 N2 2.220(2) . ?
Co1 N1 2.234(3) . ?
Co1 N5 2.281(2) . ?
Co1 N3 2.302(3) . ?
Co1 N4 2.313(2) . ?
N1 C16 1.469(4) . ?
N1 C23 1.482(4) . ?
N1 C17 1.482(4) . ?
N2 C22 1.343(3) . ?
N2 C18 1.346(4) . ?
N3 C8 1.481(4) . ?
N3 C15 1.484(4) . ?
N3 C9 1.495(4) . ?
N4 C24 1.479(4) . ?
N4 C30 1.481(4) . ?
N4 C31 1.488(4) . ?
N5 C1 1.473(4) . ?
N5 C32 1.482(4) . ?
N5 C7 1.483(4) . ?
N6 C6 1.341(4) . ?
N6 C2 1.350(4) . ?
N7 C10 1.315(4) . ?
N7 C14 1.345(5) . ?
N8 C25 1.317(4) . ?
N8 C29 1.333(4) . ?
O1 C84 1.410(16) . ?
O1 C82 1.357(10) . ?
B1 C45 1.630(5) . ?
B1 C33 1.644(5) . ?
B1 C39 1.651(5) . ?
B1 C51 1.664(5) . ?
B2 C75 1.646(5) . ?
B2 C63 1.648(5) . ?
B2 C57 1.650(5) . ?
B2 C69 1.653(5) . ?
C1 C2 1.489(4) . ?
C2 C3 1.378(5) . ?
C3 C4 1.356(5) . ?
C4 C5 1.370(5) . ?
C5 C6 1.366(4) . ?
C7 C8 1.511(5) . ?
C9 C10 1.495(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.388(6) . ?
C12 C13 1.361(6) . ?
C13 C14 1.363(6) . ?
C15 C16 1.497(5) . ?
C17 C18 1.501(4) . ?
C18 C19 1.375(4) . ?
C19 C20 1.374(5) . ?
C20 C21 1.368(5) . ?
C21 C22 1.372(4) . ?
C23 C30 1.499(5) . ?
C24 C25 1.508(4) . ?
C25 C26 1.371(5) . ?
C26 C27 1.362(6) . ?
C27 C28 1.356(6) . ?
C28 C29 1.367(5) . ?
C31 C32 1.498(4) . ?
C33 C34 1.383(5) . ?
C33 C38 1.396(4) . ?
C34 C35 1.390(5) . ?
C35 C36 1.371(6) . ?
C36 C37 1.362(6) . ?
C37 C38 1.384(5) . ?
C39 C44 1.394(4) . ?
C39 C40 1.396(4) . ?
C40 C41 1.381(5) . ?
C41 C42 1.362(5) . ?
C42 C43 1.372(5) . ?
C43 C44 1.380(5) . ?
C45 C46 1.399(4) . ?
C45 C50 1.402(4) . ?
C46 C47 1.378(5) . ?
C47 C48 1.361(5) . ?
C48 C49 1.379(6) . ?
C49 C50 1.379(5) . ?
C51 C56 1.394(5) . ?
C51 C52 1.402(5) . ?
C52 C53 1.389(5) . ?
C53 C54 1.362(7) . ?
C54 C55 1.363(7) . ?
C55 C56 1.389(6) . ?
C57 C58 1.375(5) . ?
C57 C62 1.384(5) . ?
C58 C59 1.394(6) . ?
C59 C60 1.345(7) . ?
C60 C61 1.337(7) . ?
C61 C62 1.376(6) . ?
C63 C64 1.392(5) . ?
C63 C68 1.396(4) . ?
C64 C65 1.387(5) . ?
C65 C66 1.369(6) . ?
C66 C67 1.364(6) . ?
C67 C68 1.394(5) . ?
C69 C74 1.385(4) . ?
C69 C70 1.397(4) . ?
C70 C71 1.378(5) . ?
C71 C72 1.363(6) . ?
C72 C73 1.358(5) . ?
C73 C74 1.391(5) . ?
C75 C76 1.383(4) . ?
C75 C80 1.396(5) . ?
C76 C77 1.396(5) . ?
C77 C78 1.372(6) . ?
C78 C79 1.363(6) . ?
C79 C80 1.386(5) . ?
C81 C82 1.384(7) . ?
C84 C85 1.395(9) . ?

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
N6 Co1 N2 92.53(9) . . ?
N6 Co1 N1 157.61(10) . . ?
N2 Co1 N1 74.78(9) . . ?
N6 Co1 N5 75.35(9) . . ?
N2 Co1 N5 157.56(9) . . ?
N1 Co1 N5 122.34(9) . . ?
N6 Co1 N3 121.64(10) . . ?
N2 Co1 N3 94.99(9) . . ?
N1 Co1 N3 78.51(10) . . ?
N5 Co1 N3 76.36(9) . . ?
N6 Co1 N4 95.18(9) . . ?
N2 Co1 N4 122.84(9) . . ?
N1 Co1 N4 77.30(9) . . ?
N5 Co1 N4 77.71(9) . . ?
N3 Co1 N4 126.51(9) . . ?
C16 N1 C23 110.5(2) . . ?
C16 N1 C17 108.4(3) . . ?
C23 N1 C17 109.9(2) . . ?
C16 N1 Co1 109.9(2) . . ?
C23 N1 Co1 109.49(19) . . ?
C17 N1 Co1 108.72(17) . . ?
C22 N2 C18 116.9(2) . . ?
C22 N2 Co1 126.9(2) . . ?
C18 N2 Co1 116.15(18) . . ?
C8 N3 C15 108.2(3) . . ?
C8 N3 C9 107.9(3) . . ?
C15 N3 C9 108.0(3) . . ?
C8 N3 Co1 110.8(2) . . ?
C15 N3 Co1 105.0(2) . . ?
C9 N3 Co1 116.52(19) . . ?
C24 N4 C30 109.7(2) . . ?
C24 N4 C31 107.6(2) . . ?
C30 N4 C31 107.8(2) . . ?
C24 N4 Co1 116.36(18) . . ?
C30 N4 Co1 109.27(18) . . ?
C31 N4 Co1 105.68(17) . . ?
C1 N5 C32 108.4(3) . . ?
C1 N5 C7 110.5(3) . . ?
C32 N5 C7 110.7(2) . . ?
C1 N5 Co1 107.30(17) . . ?
C32 N5 Co1 109.97(18) . . ?
C7 N5 Co1 109.87(19) . . ?
C6 N6 C2 117.3(3) . . ?
C6 N6 Co1 125.0(2) . . ?
C2 N6 Co1 117.6(2) . . ?
C10 N7 C14 118.5(3) . . ?
C25 N8 C29 117.4(3) . . ?
C84 O1 C82 111.6(9) . . ?
C45 B1 C33 109.3(3) . . ?
C45 B1 C39 111.1(3) . . ?
C33 B1 C39 107.8(2) . . ?
C45 B1 C51 110.4(3) . . ?
C33 B1 C51 110.9(3) . . ?
C39 B1 C51 107.2(3) . . ?
C75 B2 C63 110.0(3) . . ?
C75 B2 C57 108.2(2) . . ?
C63 B2 C57 110.5(3) . . ?
C75 B2 C69 107.2(3) . . ?
C63 B2 C69 111.2(3) . . ?
C57 B2 C69 109.6(2) . . ?
N5 C1 C2 110.9(2) . . ?
N6 C2 C3 121.4(3) . . ?
N6 C2 C1 116.5(3) . . ?
C3 C2 C1 122.0(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C5 119.6(3) . . ?
C6 C5 C4 118.2(3) . . ?
N6 C6 C5 123.6(3) . . ?
N5 C7 C8 109.9(3) . . ?
N3 C8 C7 111.0(3) . . ?
C10 C9 N3 116.3(3) . . ?
N7 C10 C11 121.8(4) . . ?
N7 C10 C9 119.3(3) . . ?
C11 C10 C9 118.9(4) . . ?
C12 C11 C10 118.6(4) . . ?
C13 C12 C11 119.6(4) . . ?
C12 C13 C14 118.1(4) . . ?
N7 C14 C13 123.4(4) . . ?
N3 C15 C16 110.7(3) . . ?
N1 C16 C15 110.7(3) . . ?
N1 C17 C18 110.2(2) . . ?
N2 C18 C19 122.7(3) . . ?
N2 C18 C17 115.8(2) . . ?
C19 C18 C17 121.4(3) . . ?
C18 C19 C20 119.1(3) . . ?
C21 C20 C19 119.1(3) . . ?
C20 C21 C22 118.8(3) . . ?
N2 C22 C21 123.4(3) . . ?
N1 C23 C30 110.6(3) . . ?
N4 C24 C25 116.6(3) . . ?
N8 C25 C26 122.0(3) . . ?
N8 C25 C24 118.7(3) . . ?
C26 C25 C24 119.2(3) . . ?
C27 C26 C25 119.4(4) . . ?
C28 C27 C26 119.7(4) . . ?
C27 C28 C29 117.4(4) . . ?
N8 C29 C28 124.1(4) . . ?
N4 C30 C23 110.9(3) . . ?
N4 C31 C32 111.4(2) . . ?
N5 C32 C31 110.3(3) . . ?
C34 C33 C38 114.0(3) . . ?
C34 C33 B1 124.3(3) . . ?
C38 C33 B1 121.4(3) . . ?
C33 C34 C35 123.4(4) . . ?
C36 C35 C34 119.9(4) . . ?
C37 C36 C35 119.1(4) . . ?
C36 C37 C38 119.9(4) . . ?
C37 C38 C33 123.5(4) . . ?
C44 C39 C40 114.4(3) . . ?
C44 C39 B1 120.8(3) . . ?
C40 C39 B1 124.8(3) . . ?
C41 C40 C39 122.6(3) . . ?
C42 C41 C40 120.8(3) . . ?
C41 C42 C43 118.9(3) . . ?
C42 C43 C44 120.0(3) . . ?
C43 C44 C39 123.3(3) . . ?
C46 C45 C50 114.2(3) . . ?
C46 C45 B1 125.5(3) . . ?
C50 C45 B1 120.4(3) . . ?
C47 C46 C45 123.6(3) . . ?
C48 C47 C46 120.4(4) . . ?
C47 C48 C49 118.4(4) . . ?
C50 C49 C48 121.1(4) . . ?
C49 C50 C45 122.3(4) . . ?
C56 C51 C52 114.7(3) . . ?
C56 C51 B1 121.7(3) . . ?
C52 C51 B1 123.7(3) . . ?
C53 C52 C51 122.0(4) . . ?
C54 C53 C52 121.0(5) . . ?
C55 C54 C53 119.2(4) . . ?
C54 C55 C56 119.9(5) . . ?
C55 C56 C51 123.2(4) . . ?
C58 C57 C62 112.8(3) . . ?
C58 C57 B2 122.1(3) . . ?
C62 C57 B2 125.0(3) . . ?
C57 C58 C59 124.2(4) . . ?
C60 C59 C58 119.4(5) . . ?
C61 C60 C59 119.1(5) . . ?
C60 C61 C62 120.9(5) . . ?
C61 C62 C57 123.5(5) . . ?
C64 C63 C68 113.2(3) . . ?
C64 C63 B2 121.7(3) . . ?
C68 C63 B2 125.0(3) . . ?
C65 C64 C63 124.0(4) . . ?
C66 C65 C64 120.5(4) . . ?
C65 C66 C67 118.1(4) . . ?
C66 C67 C68 120.7(4) . . ?
C67 C68 C63 123.4(4) . . ?
C74 C69 C70 113.9(3) . . ?
C74 C69 B2 124.0(3) . . ?
C70 C69 B2 122.1(3) . . ?
C71 C70 C69 123.6(4) . . ?
C72 C71 C70 120.2(4) . . ?
C73 C72 C71 118.8(4) . . ?
C72 C73 C74 120.7(4) . . ?
C69 C74 C73 122.9(3) . . ?
C76 C75 C80 115.5(3) . . ?
C76 C75 B2 122.6(3) . . ?
C80 C75 B2 121.4(3) . . ?
C75 C76 C77 122.1(4) . . ?
C78 C77 C76 119.6(4) . . ?
C79 C78 C77 120.6(4) . . ?
C78 C79 C80 118.8(4) . . ?
C79 C80 C75 123.3(4) . . ?
C81 C82 O1 118.3(9) . . ?
O1 C84 C85 101.5(12) . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.047



