# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2053269'
loop_
_audit_author_name
_audit_author_address
'Wenjuan Xu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H34 Co N O6'
_chemical_formula_sum            'C57 H34 Co N O6'
_chemical_formula_weight         887.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1479(11)
_cell_length_b                   12.9707(13)
_cell_length_c                   15.2733(15)
_cell_angle_alpha                102.828(3)
_cell_angle_beta                 102.909(3)
_cell_angle_gamma                97.198(3)
_cell_volume                     2063.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.9264.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.833
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6459
_reflns_number_total             9541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²+3.0785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C15(H15), C16(H16), C17(H17), C19(H19), C23(H23), C24(H24),
 C25(H25), C27(H27), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40934(5) 0.55003(4) 0.40725(3) 0.03356(13) Uani 1 1 d . . . . .
O1 O 0.2843(2) 0.50876(19) 0.28331(15) 0.0409(6) Uani 1 1 d . . . . .
O2 O 0.0549(3) 0.5386(2) 0.11773(19) 0.0511(7) Uani 1 1 d . . . . .
O3 O 0.5753(3) 0.5284(2) 0.3963(2) 0.0602(8) Uani 1 1 d . . . . .
O4 O 0.3308(3) 0.3696(2) 0.33345(18) 0.0586(8) Uani 1 1 d . . . . .
O5 O 0.5558(3) 0.4998(2) 0.1810(2) 0.0651(9) Uani 1 1 d . . . . .
O6 O 0.6804(3) 0.4532(3) 0.49668(19) 0.0676(9) Uani 1 1 d . . . . .
N1 N 0.4507(3) 0.7149(2) 0.4375(2) 0.0409(7) Uani 1 1 d . . . . .
C1 C 0.7618(3) 0.4772(2) 0.3721(2) 0.0303(7) Uani 1 1 d . . . . .
C2 C 0.6649(3) 0.4876(3) 0.4257(2) 0.0320(7) Uani 1 1 d . . . . .
C3 C 0.7475(3) 0.5049(3) 0.2875(2) 0.0334(8) Uani 1 1 d . . . . .
C4 C 0.4910(3) 0.9404(3) 0.4865(2) 0.0377(8) Uani 1 1 d . . . . .
C5 C 0.3996(3) 0.8276(3) 0.1093(2) 0.0328(8) Uani 1 1 d . . . . .
C6 C 0.6408(4) 0.5552(3) 0.2450(2) 0.0391(8) Uani 1 1 d . . . . .
C7 C 0.8227(3) 0.9023(3) 0.4758(2) 0.0340(8) Uani 1 1 d . . . . .
C8 C 0.8650(3) 0.4340(3) 0.4051(3) 0.0443(9) Uani 1 1 d . . . . .
H8 H 0.874959 0.415639 0.461424 0.053 Uiso 1 1 calc R . . . .
C9 C 0.3787(3) 0.7143(3) 0.0789(2) 0.0375(8) Uani 1 1 d . . . . .
C10 C 0.2722(3) 0.4072(3) 0.2722(2) 0.0373(8) Uani 1 1 d . . . . .
C11 C 0.6511(4) 0.6720(3) 0.2760(2) 0.0417(9) Uani 1 1 d . . . . .
H11 H 0.590592 0.703889 0.244954 0.050 Uiso 1 1 calc R . . . .
C12 C 0.9011(3) 1.0686(3) 0.6025(2) 0.0402(9) Uani 1 1 d . . . . .
C13 C 0.5065(3) 0.8889(3) 0.0965(2) 0.0368(8) Uani 1 1 d . . . . .
C14 C 0.1851(3) 0.3359(3) 0.1850(2) 0.0367(8) Uani 1 1 d . . . . .
C15 C 0.4262(4) 0.8792(3) 0.3984(2) 0.0492(10) Uani 1 1 d . . . . .
H15 H 0.394398 0.913119 0.353043 0.059 Uiso 1 1 calc R . . . .
C16 C 0.2728(4) 0.6491(3) 0.0936(2) 0.0407(9) Uani 1 1 d . . . . .
H16 H 0.205129 0.682728 0.099818 0.049 Uiso 1 1 calc R . . . .
C17 C 0.7429(3) 0.7349(3) 0.3464(2) 0.0376(8) Uani 1 1 d . . . . .
H17 H 0.803104 0.701255 0.375446 0.045 Uiso 1 1 calc R . . . .
C18 C 0.8372(3) 1.0156(3) 0.5085(2) 0.0350(8) Uani 1 1 d . . . . .
C19 C 0.3198(4) 0.8858(3) 0.1556(2) 0.0408(9) Uani 1 1 d . . . . .
H19 H 0.249187 0.847871 0.164836 0.049 Uiso 1 1 calc R . . . .
C20 C 0.7586(3) 0.8511(3) 0.3825(2) 0.0371(8) Uani 1 1 d . . . . .
C21 C 0.1286(3) 0.3763(3) 0.1124(2) 0.0354(8) Uani 1 1 d . . . . .
C22 C 0.1446(3) 0.4938(3) 0.1129(2) 0.0355(8) Uani 1 1 d . . . . .
C23 C 0.4082(4) 0.7697(3) 0.3772(2) 0.0492(10) Uani 1 1 d . . . . .
H23 H 0.363706 0.731433 0.317246 0.059 Uiso 1 1 calc R . . . .
C24 C 0.3452(4) 0.9939(3) 0.1859(2) 0.0480(10) Uani 1 1 d . . . . .
H24 H 0.291083 1.028509 0.215234 0.058 Uiso 1 1 calc R . . . .
C25 C 0.2599(4) 0.5474(3) 0.0994(2) 0.0423(9) Uani 1 1 d . . . . .
H25 H 0.325117 0.509987 0.094719 0.051 Uiso 1 1 calc R . . . .
C26 C 0.9515(4) 1.0097(3) 0.6647(3) 0.0466(10) Uani 1 1 d . . . . .
C27 C 0.1541(4) 0.2271(3) 0.1789(3) 0.0494(10) Uani 1 1 d . . . . .
H27 H 0.191172 0.200028 0.227684 0.059 Uiso 1 1 calc R . . . .
C28 C 0.9145(4) 1.1828(3) 0.6343(3) 0.0492(10) Uani 1 1 d . . . . .
C29 C 0.4608(4) 0.6652(3) 0.0334(3) 0.0500(10) Uani 1 1 d . . . . .
H29 H 0.445922 0.590686 0.011866 0.060 Uiso 1 1 calc R . . . .
C30 C 0.8742(4) 0.8447(3) 0.5417(3) 0.0462(10) Uani 1 1 d . . . . .
H30 H 0.865155 0.770301 0.522482 0.055 Uiso 1 1 calc R . . . .
C31 C 0.5883(4) 0.8364(3) 0.0507(3) 0.0457(9) Uani 1 1 d . . . . .
C32 C 0.7876(3) 1.0764(3) 0.4468(3) 0.0413(9) Uani 1 1 d . . . . .
C33 C 0.5325(4) 1.0029(3) 0.1284(2) 0.0437(9) Uani 1 1 d . . . . .
C34 C 0.0436(4) 0.3057(3) 0.0348(3) 0.0458(9) Uani 1 1 d . . . . .
H34 H 0.005748 0.331648 -0.014461 0.055 Uiso 1 1 calc R . . . .
C35 C 0.5171(4) 0.7732(3) 0.5225(3) 0.0545(11) Uani 1 1 d . . . . .
H35 H 0.550554 0.737141 0.565767 0.065 Uiso 1 1 calc R . . . .
C36 C 0.9530(4) 0.4178(3) 0.3554(3) 0.0635(13) Uani 1 1 d . . . . .
H36 H 1.022575 0.389659 0.378420 0.076 Uiso 1 1 calc R . . . .
C37 C 0.8367(4) 0.4870(3) 0.2382(3) 0.0506(10) Uani 1 1 d . . . . .
H37 H 0.827899 0.504882 0.181655 0.061 Uiso 1 1 calc R . . . .
C38 C 0.4511(4) 1.0564(3) 0.1747(2) 0.0489(10) Uani 1 1 d . . . . .
C39 C 0.8051(4) 1.1911(3) 0.4817(3) 0.0537(11) Uani 1 1 d . . . . .
H39 H 0.774569 1.231962 0.441787 0.064 Uiso 1 1 calc R . . . .
C40 C 0.5378(4) 0.8829(3) 0.5485(3) 0.0556(11) Uani 1 1 d . . . . .
H40 H 0.583891 0.919395 0.608517 0.067 Uiso 1 1 calc R . . . .
C41 C 0.7108(4) 0.9140(3) 0.3245(3) 0.0472(10) Uani 1 1 d . . . . .
H41 H 0.667584 0.880617 0.263061 0.057 Uiso 1 1 calc R . . . .
C42 C 0.7260(4) 1.0237(3) 0.3557(3) 0.0487(10) Uani 1 1 d . . . . .
H42 H 0.694326 1.063236 0.314898 0.058 Uiso 1 1 calc R . . . .
C43 C 0.0698(4) 0.1590(3) 0.1024(3) 0.0577(11) Uani 1 1 d . . . . .
H43 H 0.050077 0.086316 0.099481 0.069 Uiso 1 1 calc R . . . .
C44 C 0.9345(4) 0.8959(3) 0.6296(3) 0.0554(11) Uani 1 1 d . . . . .
H44 H 0.966751 0.855606 0.669571 0.067 Uiso 1 1 calc R . . . .
C45 C 0.8644(4) 1.2403(3) 0.5705(3) 0.0580(11) Uani 1 1 d . . . . .
H45 H 0.872854 1.314550 0.590846 0.070 Uiso 1 1 calc R . . . .
C46 C 0.0147(4) 0.1977(3) 0.0302(3) 0.0571(11) Uani 1 1 d . . . . .
H46 H -0.042239 0.151340 -0.021979 0.068 Uiso 1 1 calc R . . . .
C47 C 0.5622(4) 0.7243(4) 0.0197(3) 0.0556(11) Uani 1 1 d . . . . .
H47 H 0.614855 0.689101 -0.010850 0.067 Uiso 1 1 calc R . . . .
C48 C 0.9373(4) 0.4435(4) 0.2714(3) 0.0669(13) Uani 1 1 d . . . . .
H48 H 0.995543 0.431183 0.237036 0.080 Uiso 1 1 calc R . . . .
C49 C 1.0161(4) 1.0641(4) 0.7559(3) 0.0660(13) Uani 1 1 d . . . . .
H49 H 1.051217 1.025949 0.796852 0.079 Uiso 1 1 calc R . . . .
C50 C 0.9777(4) 1.2322(4) 0.7261(3) 0.0645(13) Uani 1 1 d . . . . .
H50 H 0.986081 1.306356 0.747742 0.077 Uiso 1 1 calc R . . . .
C51 C 0.4792(5) 1.1686(3) 0.2071(3) 0.0693(14) Uani 1 1 d . . . . .
H51 H 0.427279 1.204773 0.237698 0.083 Uiso 1 1 calc R . . . .
C52 C 0.6383(4) 1.0630(4) 0.1155(3) 0.0594(13) Uani 1 1 d . . . . .
C53 C 0.6936(4) 0.8996(4) 0.0371(3) 0.0637(13) Uani 1 1 d . . . . .
H53 H 0.747102 0.865625 0.006539 0.076 Uiso 1 1 calc R . . . .
C54 C 1.0281(5) 1.1750(4) 0.7858(3) 0.0748(15) Uani 1 1 d . . . . .
H54 H 1.070696 1.210647 0.846818 0.090 Uiso 1 1 calc R . . . .
C55 C 0.7166(4) 1.0070(5) 0.0676(3) 0.0738(16) Uani 1 1 d . . . . .
H55 H 0.785506 1.046095 0.057231 0.089 Uiso 1 1 calc R . . . .
C56 C 0.5834(6) 1.2255(4) 0.1938(4) 0.090(2) Uani 1 1 d . . . . .
H56 H 0.601025 1.299983 0.215928 0.108 Uiso 1 1 calc R . . . .
C57 C 0.6619(5) 1.1749(4) 0.1486(4) 0.0790(17) Uani 1 1 d . . . . .
H57 H 0.731222 1.215458 0.140009 0.095 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.999(2) . ?
Co1 O3 1.944(3) . ?
Co1 O4 2.322(3) . ?
Co1 O6 1.957(3) 2_666 ?
Co1 N1 2.053(3) . ?
Co1 C10 2.492(4) . ?
O1 C10 1.276(4) . ?
O2 C22 1.226(4) . ?
O3 C2 1.232(4) . ?
O4 C10 1.245(4) . ?
O5 C6 1.213(4) . ?
O6 C2 1.247(4) . ?
N1 C23 1.326(4) . ?
N1 C35 1.342(4) . ?
C1 C2 1.496(4) . ?
C1 C3 1.397(4) . ?
C1 C8 1.385(5) . ?
C3 C6 1.517(5) . ?
C3 C37 1.389(5) . ?
C4 C4 1.484(7) 2_676 ?
C4 C15 1.382(5) . ?
C4 C40 1.384(5) . ?
C5 C9 1.412(5) . ?
C5 C13 1.425(5) . ?
C5 C19 1.439(5) . ?
C6 C11 1.465(5) . ?
C7 C18 1.420(4) . ?
C7 C20 1.410(5) . ?
C7 C30 1.443(5) . ?
C8 H8 0.9300 . ?
C8 C36 1.377(5) . ?
C9 C16 1.453(5) . ?
C9 C29 1.400(5) . ?
C10 C14 1.491(5) . ?
C11 H11 0.9300 . ?
C11 C17 1.334(5) . ?
C12 C18 1.422(5) . ?
C12 C26 1.412(5) . ?
C12 C28 1.430(5) . ?
C13 C31 1.419(5) . ?
C13 C33 1.421(5) . ?
C14 C21 1.388(5) . ?
C14 C27 1.387(5) . ?
C15 H15 0.9300 . ?
C15 C23 1.362(5) . ?
C16 H16 0.9300 . ?
C16 C25 1.334(5) . ?
C17 H17 0.9300 . ?
C17 C20 1.459(5) . ?
C18 C32 1.422(5) . ?
C19 H19 0.9300 . ?
C19 C24 1.347(5) . ?
C20 C41 1.398(5) . ?
C21 C22 1.511(5) . ?
C21 C34 1.393(5) . ?
C22 C25 1.461(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C38 1.412(6) . ?
C25 H25 0.9300 . ?
C26 C44 1.427(5) . ?
C26 C49 1.394(5) . ?
C27 H27 0.9300 . ?
C27 C43 1.368(6) . ?
C28 C45 1.415(6) . ?
C28 C50 1.385(6) . ?
C29 H29 0.9300 . ?
C29 C47 1.367(6) . ?
C30 H30 0.9300 . ?
C30 C44 1.336(5) . ?
C31 C47 1.397(5) . ?
C31 C53 1.427(6) . ?
C32 C39 1.436(5) . ?
C32 C42 1.381(5) . ?
C33 C38 1.426(6) . ?
C33 C52 1.407(6) . ?
C34 H34 0.9300 . ?
C34 C46 1.379(5) . ?
C35 H35 0.9300 . ?
C35 C40 1.364(5) . ?
C36 H36 0.9300 . ?
C36 C48 1.375(6) . ?
C37 H37 0.9300 . ?
C37 C48 1.365(6) . ?
C38 C51 1.399(5) . ?
C39 H39 0.9300 . ?
C39 C45 1.339(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.372(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C46 1.365(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C54 1.389(6) . ?
C50 H50 0.9300 . ?
C50 C54 1.369(7) . ?
C51 H51 0.9300 . ?
C51 C56 1.375(8) . ?
C52 C55 1.426(7) . ?
C52 C57 1.397(6) . ?
C53 H53 0.9300 . ?
C53 C55 1.339(7) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.373(8) . ?
C57 H57 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 60.28(9) . . ?
O1 Co1 N1 103.59(11) . . ?
O1 Co1 C10 30.57(10) . . ?
O3 Co1 O1 111.81(11) . . ?
O3 Co1 O4 89.83(12) . . ?
O3 Co1 O6 134.50(12) . 2_666 ?
O3 Co1 N1 95.31(12) . . ?
O3 Co1 C10 101.79(12) . . ?
O4 Co1 C10 29.71(9) . . ?
O6 Co1 O1 108.53(12) 2_666 . ?
O6 Co1 O4 92.39(13) 2_666 . ?
O6 Co1 N1 94.91(13) 2_666 . ?
O6 Co1 C10 102.24(13) 2_666 . ?
N1 Co1 O4 163.77(10) . . ?
N1 Co1 C10 134.12(12) . . ?
C10 O1 Co1 96.6(2) . . ?
C2 O3 Co1 144.1(2) . . ?
C10 O4 Co1 82.7(2) . . ?
C2 O6 Co1 134.9(2) . 2_666 ?
C23 N1 Co1 122.7(3) . . ?
C23 N1 C35 116.4(3) . . ?
C35 N1 Co1 120.8(2) . . ?
C3 C1 C2 121.5(3) . . ?
C8 C1 C2 119.0(3) . . ?
C8 C1 C3 119.4(3) . . ?
O3 C2 O6 124.8(3) . . ?
O3 C2 C1 118.0(3) . . ?
O6 C2 C1 117.3(3) . . ?
C1 C3 C6 124.6(3) . . ?
C37 C3 C1 118.8(3) . . ?
C37 C3 C6 116.5(3) . . ?
C15 C4 C4 122.7(4) . 2_676 ?
C15 C4 C40 115.4(3) . . ?
C40 C4 C4 122.0(4) . 2_676 ?
C9 C5 C13 119.2(3) . . ?
C9 C5 C19 123.5(3) . . ?
C13 C5 C19 117.3(3) . . ?
O5 C6 C3 119.4(3) . . ?
O5 C6 C11 121.9(3) . . ?
C11 C6 C3 118.3(3) . . ?
C18 C7 C30 117.3(3) . . ?
C20 C7 C18 119.6(3) . . ?
C20 C7 C30 123.1(3) . . ?
C1 C8 H8 119.6 . . ?
C36 C8 C1 120.8(4) . . ?
C36 C8 H8 119.6 . . ?
C5 C9 C16 120.7(3) . . ?
C29 C9 C5 119.1(3) . . ?
C29 C9 C16 120.2(3) . . ?
O1 C10 Co1 52.85(17) . . ?
O1 C10 C14 118.2(3) . . ?
O4 C10 Co1 67.5(2) . . ?
O4 C10 O1 120.4(3) . . ?
O4 C10 C14 121.4(3) . . ?
C14 C10 Co1 171.0(3) . . ?
C6 C11 H11 118.3 . . ?
C17 C11 C6 123.3(3) . . ?
C17 C11 H11 118.3 . . ?
C18 C12 C28 119.6(3) . . ?
C26 C12 C18 120.7(3) . . ?
C26 C12 C28 119.6(3) . . ?
C31 C13 C5 120.1(3) . . ?
C31 C13 C33 119.0(3) . . ?
C33 C13 C5 120.9(3) . . ?
C21 C14 C10 121.9(3) . . ?
C27 C14 C10 118.7(3) . . ?
C27 C14 C21 119.3(3) . . ?
C4 C15 H15 119.6 . . ?
C23 C15 C4 120.9(3) . . ?
C23 C15 H15 119.6 . . ?
C9 C16 H16 115.7 . . ?
C25 C16 C9 128.5(4) . . ?
C25 C16 H16 115.7 . . ?
C11 C17 H17 116.6 . . ?
C11 C17 C20 126.7(3) . . ?
C20 C17 H17 116.6 . . ?
C7 C18 C12 120.4(3) . . ?
C7 C18 C32 119.7(3) . . ?
C32 C18 C12 119.9(3) . . ?
C5 C19 H19 119.2 . . ?
C24 C19 C5 121.5(4) . . ?
C24 C19 H19 119.2 . . ?
C7 C20 C17 121.0(3) . . ?
C41 C20 C7 118.7(3) . . ?
C41 C20 C17 120.2(3) . . ?
C14 C21 C22 125.1(3) . . ?
C14 C21 C34 118.7(3) . . ?
C34 C21 C22 116.0(3) . . ?
O2 C22 C21 117.6(3) . . ?
O2 C22 C25 122.3(3) . . ?
C25 C22 C21 119.9(3) . . ?
N1 C23 C15 123.5(3) . . ?
N1 C23 H23 118.2 . . ?
C15 C23 H23 118.2 . . ?
C19 C24 H24 118.9 . . ?
C19 C24 C38 122.2(4) . . ?
C38 C24 H24 118.9 . . ?
C16 C25 C22 120.9(3) . . ?
C16 C25 H25 119.6 . . ?
C22 C25 H25 119.6 . . ?
C12 C26 C44 117.3(3) . . ?
C49 C26 C12 119.5(4) . . ?
C49 C26 C44 123.2(4) . . ?
C14 C27 H27 119.4 . . ?
C43 C27 C14 121.1(4) . . ?
C43 C27 H27 119.4 . . ?
C45 C28 C12 118.6(4) . . ?
C50 C28 C12 118.4(4) . . ?
C50 C28 C45 123.0(4) . . ?
C9 C29 H29 119.2 . . ?
C47 C29 C9 121.6(4) . . ?
C47 C29 H29 119.2 . . ?
C7 C30 H30 119.2 . . ?
C44 C30 C7 121.5(4) . . ?
C44 C30 H30 119.2 . . ?
C13 C31 C53 119.2(4) . . ?
C47 C31 C13 118.6(4) . . ?
C47 C31 C53 122.2(4) . . ?
C18 C32 C39 118.4(3) . . ?
C42 C32 C18 119.2(3) . . ?
C42 C32 C39 122.4(4) . . ?
C13 C33 C38 119.4(4) . . ?
C52 C33 C13 120.6(4) . . ?
C52 C33 C38 120.0(4) . . ?
C21 C34 H34 119.6 . . ?
C46 C34 C21 120.9(4) . . ?
C46 C34 H34 119.6 . . ?
N1 C35 H35 118.5 . . ?
N1 C35 C40 123.1(4) . . ?
C40 C35 H35 118.5 . . ?
C8 C36 H36 120.2 . . ?
C48 C36 C8 119.5(4) . . ?
C48 C36 H36 120.2 . . ?
C3 C37 H37 119.6 . . ?
C48 C37 C3 120.9(4) . . ?
C48 C37 H37 119.6 . . ?
C24 C38 C33 118.6(3) . . ?
C51 C38 C24 122.6(4) . . ?
C51 C38 C33 118.8(4) . . ?
C32 C39 H39 119.3 . . ?
C45 C39 C32 121.4(4) . . ?
C45 C39 H39 119.3 . . ?
C4 C40 H40 119.6 . . ?
C35 C40 C4 120.8(4) . . ?
C35 C40 H40 119.6 . . ?
C20 C41 H41 119.1 . . ?
C42 C41 C20 121.7(3) . . ?
C42 C41 H41 119.1 . . ?
C32 C42 H42 119.5 . . ?
C41 C42 C32 121.0(3) . . ?
C41 C42 H42 119.5 . . ?
C27 C43 H43 120.0 . . ?
C46 C43 C27 120.1(4) . . ?
C46 C43 H43 120.0 . . ?
C26 C44 H44 118.6 . . ?
C30 C44 C26 122.7(4) . . ?
C30 C44 H44 118.6 . . ?
C28 C45 H45 119.0 . . ?
C39 C45 C28 122.1(4) . . ?
C39 C45 H45 119.0 . . ?
C34 C46 H46 120.1 . . ?
C43 C46 C34 119.9(4) . . ?
C43 C46 H46 120.1 . . ?
C29 C47 C31 121.3(4) . . ?
C29 C47 H47 119.4 . . ?
C31 C47 H47 119.4 . . ?
C36 C48 H48 119.7 . . ?
C37 C48 C36 120.5(4) . . ?
C37 C48 H48 119.7 . . ?
C26 C49 H49 119.9 . . ?
C54 C49 C26 120.2(4) . . ?
C54 C49 H49 119.9 . . ?
C28 C50 H50 119.1 . . ?
C54 C50 C28 121.8(4) . . ?
C54 C50 H50 119.1 . . ?
C38 C51 H51 119.9 . . ?
C56 C51 C38 120.1(5) . . ?
C56 C51 H51 119.9 . . ?
C33 C52 C55 118.4(4) . . ?
C57 C52 C33 119.1(5) . . ?
C57 C52 C55 122.5(5) . . ?
C31 C53 H53 119.5 . . ?
C55 C53 C31 120.9(5) . . ?
C55 C53 H53 119.5 . . ?
C49 C54 H54 119.7 . . ?
C50 C54 C49 120.6(4) . . ?
C50 C54 H54 119.7 . . ?
C52 C55 H55 119.1 . . ?
C53 C55 C52 121.8(4) . . ?
C53 C55 H55 119.1 . . ?
C51 C56 H56 119.2 . . ?
C57 C56 C51 121.6(5) . . ?
C57 C56 H56 119.2 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.4(5) . . ?
C56 C57 H57 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_190330b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2053270'
loop_
_audit_author_name
_audit_author_address
'Wenjuan Xu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H34 Cd N O6'
_chemical_formula_sum            'C57 H34 Cd N O6'
_chemical_formula_weight         941.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4181(7)
_cell_length_b                   12.7554(8)
_cell_length_c                   15.1421(9)
_cell_angle_alpha                101.695(2)
_cell_angle_beta                 100.518(2)
_cell_angle_gamma                97.560(2)
_cell_volume                     2090.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.9311.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.604
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5425
_reflns_number_total             9669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9669
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+1.6165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O5, C27
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0005
 C29, C34
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0005
3. Uiso/Uaniso restraints and constraints
O5 \\sim Cd1: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30),
  C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C43(H43), C44(H44), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54), C56(H56), C57(H57)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.40040(3) 0.52886(2) 0.39830(2) 0.06271(13) Uani 1 1 d . U . . .
O1 O 0.3153(3) 0.3534(2) 0.3115(2) 0.0880(10) Uani 1 1 d . . . . .
O2 O 0.2577(2) 0.49437(19) 0.26800(17) 0.0584(7) Uani 1 1 d . . . . .
O3 O 0.0540(3) 0.5344(2) 0.1065(2) 0.0644(7) Uani 1 1 d . . . . .
O4 O 0.5432(6) 0.5098(4) 0.2022(5) 0.260(5) Uani 1 1 d . . . . .
O6 O 0.7277(6) 0.4684(5) 0.5060(3) 0.183(3) Uani 1 1 d . . . . .
N1 N 0.4492(3) 0.7117(2) 0.4350(2) 0.0571(8) Uani 1 1 d . . . . .
C1 C 0.2535(3) 0.3942(3) 0.2555(3) 0.0481(9) Uani 1 1 d . . . . .
C2 C 0.1703(3) 0.3227(3) 0.1708(2) 0.0424(8) Uani 1 1 d . . . . .
C3 C 0.1395(3) 0.2120(3) 0.1657(3) 0.0525(9) Uani 1 1 d . . . . .
H3 H 0.174544 0.182569 0.213288 0.063 Uiso 1 1 calc R . . . .
C4 C 0.0576(4) 0.1460(3) 0.0907(3) 0.0583(10) Uani 1 1 d . . . . .
H4 H 0.036678 0.072268 0.088031 0.070 Uiso 1 1 calc R . . . .
C5 C 0.0073(4) 0.1886(3) 0.0205(3) 0.0620(11) Uani 1 1 d . . . . .
H5 H -0.047554 0.143714 -0.030439 0.074 Uiso 1 1 calc R . . . .
C6 C 0.0371(4) 0.2977(3) 0.0243(3) 0.0562(10) Uani 1 1 d . . . . .
H6 H 0.002258 0.325795 -0.024252 0.067 Uiso 1 1 calc R . . . .
C7 C 0.1184(3) 0.3664(3) 0.0998(2) 0.0432(8) Uani 1 1 d . . . . .
C8 C 0.1386(4) 0.4862(3) 0.1014(2) 0.0489(9) Uani 1 1 d . . . . .
C9 C 0.2545(3) 0.5397(3) 0.0903(3) 0.0531(9) Uani 1 1 d . . . . .
H9 H 0.316506 0.499938 0.084665 0.064 Uiso 1 1 calc R . . . .
C10 C 0.2725(3) 0.6428(3) 0.0883(3) 0.0539(9) Uani 1 1 d . . . . .
H10 H 0.207224 0.678232 0.094322 0.065 Uiso 1 1 calc R . . . .
C11 C 0.3807(3) 0.7097(3) 0.0778(2) 0.0476(9) Uani 1 1 d . . . . .
C12 C 0.4644(4) 0.6619(3) 0.0350(3) 0.0639(11) Uani 1 1 d . . . . .
H12 H 0.451294 0.586741 0.013611 0.077 Uiso 1 1 calc R . . . .
C13 C 0.5671(4) 0.7237(4) 0.0233(3) 0.0702(12) Uani 1 1 d . . . . .
H13 H 0.621650 0.689350 -0.005579 0.084 Uiso 1 1 calc R . . . .
C14 C 0.5898(4) 0.8356(3) 0.0540(3) 0.0586(10) Uani 1 1 d . . . . .
C15 C 0.4008(3) 0.8241(3) 0.1097(2) 0.0428(8) Uani 1 1 d . . . . .
C16 C 0.5062(3) 0.8868(3) 0.0976(2) 0.0475(9) Uani 1 1 d . . . . .
C17 C 0.3198(3) 0.8802(3) 0.1551(3) 0.0516(9) Uani 1 1 d . . . . .
H17 H 0.250101 0.840389 0.163582 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3420(4) 0.9896(3) 0.1860(3) 0.0600(10) Uani 1 1 d . . . . .
H18 H 0.287436 1.023204 0.215498 0.072 Uiso 1 1 calc R . . . .
C19 C 0.4466(4) 1.0543(3) 0.1743(3) 0.0585(11) Uani 1 1 d . . . . .
C20 C 0.5281(3) 1.0025(3) 0.1298(3) 0.0518(10) Uani 1 1 d . . . . .
C21 C 0.7134(5) 1.0098(5) 0.0716(4) 0.0894(17) Uani 1 1 d . . . . .
H21 H 0.781979 1.050396 0.062264 0.107 Uiso 1 1 calc R . . . .
C22 C 0.6331(4) 1.0648(4) 0.1168(3) 0.0722(13) Uani 1 1 d . . . . .
C23 C 0.6533(6) 1.1779(5) 0.1493(4) 0.0989(19) Uani 1 1 d . . . . .
H23 H 0.722148 1.219679 0.141519 0.119 Uiso 1 1 calc R . . . .
C24 C 0.5737(6) 1.2275(4) 0.1922(4) 0.106(2) Uani 1 1 d . . . . .
H24 H 0.588606 1.302825 0.212780 0.127 Uiso 1 1 calc R . . . .
C25 C 0.4711(5) 1.1679(3) 0.2056(3) 0.0824(15) Uani 1 1 d . . . . .
H25 H 0.417965 1.203183 0.235563 0.099 Uiso 1 1 calc R . . . .
C26 C 0.6941(4) 0.9018(5) 0.0418(3) 0.0807(14) Uani 1 1 d . . . . .
H26 H 0.749480 0.869068 0.012699 0.097 Uiso 1 1 calc R . . . .
O5 O 0.5900(4) 0.5102(3) 0.4160(4) 0.1387(19) Uani 1 1 d . U . . .
C28 C 0.7630(3) 0.4802(3) 0.3658(3) 0.0551(10) Uani 1 1 d . . . . .
C29 C 0.7391(4) 0.5071(3) 0.2828(3) 0.0687(11) Uani 1 1 d . U . . .
C30 C 0.8122(8) 0.4880(5) 0.2203(5) 0.136(3) Uani 1 1 d . . . . .
H30 H 0.793962 0.505582 0.163252 0.163 Uiso 1 1 calc R . . . .
C31 C 0.9113(12) 0.4430(7) 0.2436(10) 0.202(7) Uani 1 1 d . . . . .
H31 H 0.958805 0.427143 0.200490 0.242 Uiso 1 1 calc R . . . .
C32 C 0.9435(8) 0.4204(7) 0.3271(10) 0.199(6) Uani 1 1 d . . . . .
H32 H 1.014922 0.394227 0.342666 0.239 Uiso 1 1 calc R . . . .
C33 C 0.8706(5) 0.4363(4) 0.3877(6) 0.116(2) Uani 1 1 d . . . . .
H33 H 0.890751 0.418379 0.444453 0.139 Uiso 1 1 calc R . . . .
C34 C 0.6356(5) 0.5610(4) 0.2534(4) 0.0990(17) Uani 1 1 d . U . . .
C35 C 0.6474(4) 0.6786(4) 0.2833(3) 0.0744(13) Uani 1 1 d . . . . .
H35 H 0.587156 0.712049 0.256565 0.089 Uiso 1 1 calc R . . . .
C36 C 0.7398(4) 0.7403(3) 0.3469(3) 0.0565(10) Uani 1 1 d . . . . .
H36 H 0.800231 0.705026 0.370668 0.068 Uiso 1 1 calc R . . . .
C37 C 0.7566(3) 0.8571(3) 0.3835(3) 0.0543(9) Uani 1 1 d . . . . .
C38 C 0.7101(4) 0.9231(4) 0.3279(3) 0.0682(12) Uani 1 1 d . . . . .
H38 H 0.667306 0.891199 0.267959 0.082 Uiso 1 1 calc R . . . .
C39 C 0.7254(4) 1.0331(4) 0.3589(3) 0.0744(13) Uani 1 1 d . . . . .
H39 H 0.693018 1.074483 0.319831 0.089 Uiso 1 1 calc R . . . .
C40 C 0.7886(4) 1.0842(3) 0.4478(3) 0.0634(11) Uani 1 1 d . . . . .
C41 C 0.8369(3) 1.0201(3) 0.5070(3) 0.0530(9) Uani 1 1 d . . . . .
C42 C 0.8221(3) 0.9057(3) 0.4740(3) 0.0514(9) Uani 1 1 d . . . . .
C43 C 0.8723(4) 0.8447(3) 0.5368(3) 0.0607(10) Uani 1 1 d . . . . .
H43 H 0.862007 0.769484 0.517337 0.073 Uiso 1 1 calc R . . . .
C44 C 0.9336(4) 0.8932(4) 0.6228(3) 0.0698(12) Uani 1 1 d . . . . .
H44 H 0.966111 0.850605 0.660762 0.084 Uiso 1 1 calc R . . . .
C45 C 0.9506(4) 1.0076(4) 0.6581(3) 0.0661(11) Uani 1 1 d . . . . .
C46 C 0.9010(4) 1.0708(3) 0.5987(3) 0.0576(10) Uani 1 1 d . . . . .
C47 C 0.9149(4) 1.1855(4) 0.6308(3) 0.0734(13) Uani 1 1 d . . . . .
C48 C 0.8651(5) 1.2471(4) 0.5684(4) 0.0842(15) Uani 1 1 d . . . . .
H48 H 0.874699 1.322256 0.588250 0.101 Uiso 1 1 calc R . . . .
C49 C 0.8055(4) 1.1989(4) 0.4824(4) 0.0786(13) Uani 1 1 d . . . . .
H49 H 0.774028 1.241374 0.443963 0.094 Uiso 1 1 calc R . . . .
C50 C 0.9784(5) 1.2335(4) 0.7206(4) 0.0934(17) Uani 1 1 d . . . . .
H50 H 0.986893 1.308225 0.742852 0.112 Uiso 1 1 calc R . . . .
C51 C 1.0290(6) 1.1715(5) 0.7769(4) 0.1034(19) Uani 1 1 d . . . . .
H51 H 1.072689 1.205381 0.836213 0.124 Uiso 1 1 calc R . . . .
C52 C 1.0160(5) 1.0598(5) 0.7470(3) 0.0887(15) Uani 1 1 d . . . . .
H52 H 1.050789 1.019456 0.786068 0.106 Uiso 1 1 calc R . . . .
C53 C 0.5160(4) 0.7670(3) 0.5170(3) 0.0736(13) Uani 1 1 d . . . . .
H53 H 0.549881 0.727981 0.557692 0.088 Uiso 1 1 calc R . . . .
C54 C 0.5372(4) 0.8779(3) 0.5445(3) 0.0712(13) Uani 1 1 d . . . . .
H54 H 0.583611 0.912048 0.602897 0.085 Uiso 1 1 calc R . . . .
C55 C 0.4903(3) 0.9397(3) 0.4860(2) 0.0504(9) Uani 1 1 d . . . . .
C56 C 0.4242(4) 0.8816(3) 0.4010(3) 0.0663(11) Uani 1 1 d . . . . .
H56 H 0.391649 0.918693 0.358209 0.080 Uiso 1 1 calc R . . . .
C57 C 0.4053(4) 0.7707(3) 0.3780(3) 0.0668(11) Uani 1 1 d . . . . .
H57 H 0.359673 0.734746 0.319814 0.080 Uiso 1 1 calc R . . . .
C27 C 0.6849(5) 0.4885(3) 0.4302(3) 0.0662(11) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.334(3) . ?
Cd1 O2 2.242(2) . ?
Cd1 O6 2.238(6) 2_666 ?
Cd1 N1 2.254(3) . ?
Cd1 C1 2.618(4) . ?
Cd1 O5 2.183(4) . ?
O1 C1 1.243(4) . ?
O2 C1 1.246(4) . ?
O3 C8 1.218(4) . ?
O4 C34 1.206(6) . ?
O6 C27 1.253(6) . ?
N1 C53 1.333(5) . ?
N1 C57 1.329(5) . ?
C1 C2 1.494(5) . ?
C2 C3 1.392(5) . ?
C2 C7 1.384(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.361(5) . ?
C5 C6 1.375(5) . ?
C6 C7 1.389(5) . ?
C7 C8 1.509(5) . ?
C8 C9 1.460(5) . ?
C9 C10 1.313(5) . ?
C10 C11 1.458(5) . ?
C11 C12 1.388(5) . ?
C11 C15 1.415(5) . ?
C12 C13 1.383(6) . ?
C13 C14 1.383(6) . ?
C14 C16 1.412(5) . ?
C14 C26 1.429(6) . ?
C15 C16 1.417(5) . ?
C15 C17 1.430(5) . ?
C16 C20 1.430(5) . ?
C17 C18 1.353(5) . ?
C18 C19 1.420(6) . ?
C19 C20 1.403(6) . ?
C19 C25 1.403(5) . ?
C20 C22 1.416(6) . ?
C21 C22 1.416(7) . ?
C21 C26 1.335(7) . ?
C22 C23 1.400(7) . ?
C23 C24 1.359(8) . ?
C24 C25 1.382(8) . ?
O5 C27 1.147(6) . ?
C28 C29 1.358(6) . ?
C28 C33 1.429(7) . ?
C28 C27 1.435(6) . ?
C29 C30 1.378(8) . ?
C29 C34 1.488(7) . ?
C30 C31 1.357(14) . ?
C31 C32 1.350(17) . ?
C32 C33 1.350(11) . ?
C34 C35 1.457(7) . ?
C35 C36 1.328(6) . ?
C36 C37 1.454(5) . ?
C37 C38 1.393(5) . ?
C37 C42 1.408(5) . ?
C38 C39 1.363(6) . ?
C39 C40 1.386(6) . ?
C40 C41 1.418(5) . ?
C40 C49 1.425(6) . ?
C41 C42 1.420(5) . ?
C41 C46 1.423(5) . ?
C42 C43 1.434(5) . ?
C43 C44 1.340(6) . ?
C44 C45 1.422(6) . ?
C45 C46 1.417(6) . ?
C45 C52 1.397(6) . ?
C46 C47 1.422(6) . ?
C47 C48 1.433(7) . ?
C47 C50 1.392(7) . ?
C48 C49 1.333(7) . ?
C50 C51 1.378(8) . ?
C51 C52 1.384(7) . ?
C53 C54 1.366(5) . ?
C54 C55 1.384(5) . ?
C55 C55 1.485(7) 2_676 ?
C55 C56 1.373(5) . ?
C56 C57 1.365(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 C1 28.34(10) . . ?
O2 Cd1 O1 56.72(9) . . ?
O2 Cd1 N1 103.17(10) . . ?
O2 Cd1 C1 28.39(9) . . ?
O6 Cd1 O1 94.57(18) 2_666 . ?
O6 Cd1 O2 95.96(17) 2_666 . ?
O6 Cd1 N1 91.92(18) 2_666 . ?
O6 Cd1 C1 96.66(17) 2_666 . ?
N1 Cd1 O1 159.39(11) . . ?
N1 Cd1 C1 131.34(12) . . ?
O5 Cd1 O1 97.80(15) . . ?
O5 Cd1 O2 129.15(16) . . ?
O5 Cd1 O6 132.1(2) . 2_666 ?
O5 Cd1 N1 92.25(14) . . ?
O5 Cd1 C1 115.27(16) . . ?
C1 O1 Cd1 88.6(2) . . ?
C1 O2 Cd1 92.8(2) . . ?
C27 O6 Cd1 113.8(5) . 2_666 ?
C53 N1 Cd1 122.3(3) . . ?
C57 N1 Cd1 121.3(3) . . ?
C57 N1 C53 116.3(3) . . ?
O1 C1 Cd1 63.0(2) . . ?
O1 C1 O2 121.8(3) . . ?
O1 C1 C2 120.1(3) . . ?
O2 C1 Cd1 58.81(18) . . ?
O2 C1 C2 118.1(3) . . ?
C2 C1 Cd1 176.5(3) . . ?
C3 C2 C1 119.5(3) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 119.8(3) . . ?
C4 C3 C2 120.4(3) . . ?
C5 C4 C3 119.9(3) . . ?
C4 C5 C6 120.4(4) . . ?
C5 C6 C7 120.9(3) . . ?
C2 C7 C6 118.7(3) . . ?
C2 C7 C8 124.0(3) . . ?
C6 C7 C8 117.2(3) . . ?
O3 C8 C7 118.2(3) . . ?
O3 C8 C9 121.5(3) . . ?
C9 C8 C7 120.1(3) . . ?
C10 C9 C8 121.1(4) . . ?
C9 C10 C11 129.0(4) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 C15 119.1(3) . . ?
C15 C11 C10 120.6(3) . . ?
C13 C12 C11 121.4(4) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 C16 118.9(4) . . ?
C13 C14 C26 122.4(4) . . ?
C16 C14 C26 118.7(4) . . ?
C11 C15 C16 119.1(3) . . ?
C11 C15 C17 122.9(3) . . ?
C16 C15 C17 117.9(3) . . ?
C14 C16 C15 120.4(3) . . ?
C14 C16 C20 119.8(3) . . ?
C15 C16 C20 119.9(3) . . ?
C18 C17 C15 121.7(4) . . ?
C17 C18 C19 121.5(4) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 C25 119.0(4) . . ?
C25 C19 C18 122.3(4) . . ?
C19 C20 C16 120.4(3) . . ?
C19 C20 C22 120.0(4) . . ?
C22 C20 C16 119.6(4) . . ?
C26 C21 C22 122.4(4) . . ?
C21 C22 C20 118.4(4) . . ?
C23 C22 C20 118.8(5) . . ?
C23 C22 C21 122.8(5) . . ?
C24 C23 C22 120.9(5) . . ?
C23 C24 C25 121.1(5) . . ?
C24 C25 C19 120.3(5) . . ?
C21 C26 C14 121.1(5) . . ?
C27 O5 Cd1 170.6(4) . . ?
C29 C28 C33 117.2(5) . . ?
C29 C28 C27 124.3(4) . . ?
C33 C28 C27 118.4(5) . . ?
C28 C29 C30 121.6(6) . . ?
C28 C29 C34 123.3(4) . . ?
C30 C29 C34 115.2(6) . . ?
C31 C30 C29 118.7(9) . . ?
C32 C31 C30 122.4(9) . . ?
C31 C32 C33 119.1(9) . . ?
C32 C33 C28 120.9(8) . . ?
O4 C34 C29 121.4(5) . . ?
O4 C34 C35 118.9(6) . . ?
C35 C34 C29 119.6(4) . . ?
C36 C35 C34 123.3(4) . . ?
C35 C36 C37 127.0(4) . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 C42 118.9(4) . . ?
C42 C37 C36 121.1(3) . . ?
C39 C38 C37 121.9(4) . . ?
C38 C39 C40 121.1(4) . . ?
C39 C40 C41 118.9(4) . . ?
C39 C40 C49 122.4(4) . . ?
C41 C40 C49 118.6(4) . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 C46 119.8(4) . . ?
C42 C41 C46 120.4(3) . . ?
C37 C42 C41 119.4(3) . . ?
C37 C42 C43 123.1(3) . . ?
C41 C42 C43 117.5(3) . . ?
C44 C43 C42 121.8(4) . . ?
C43 C44 C45 122.3(4) . . ?
C46 C45 C44 117.8(4) . . ?
C52 C45 C44 123.1(4) . . ?
C52 C45 C46 119.1(4) . . ?
C45 C46 C41 120.2(4) . . ?
C45 C46 C47 120.1(4) . . ?
C47 C46 C41 119.7(4) . . ?
C46 C47 C48 118.5(4) . . ?
C50 C47 C46 118.7(5) . . ?
C50 C47 C48 122.7(5) . . ?
C49 C48 C47 121.4(4) . . ?
C48 C49 C40 121.9(5) . . ?
C51 C50 C47 120.7(5) . . ?
C50 C51 C52 121.3(5) . . ?
C51 C52 C45 120.1(5) . . ?
N1 C53 C54 123.5(4) . . ?
C53 C54 C55 120.5(4) . . ?
C54 C55 C55 122.0(4) . 2_676 ?
C56 C55 C54 115.2(3) . . ?
C56 C55 C55 122.8(4) . 2_676 ?
C57 C56 C55 121.5(4) . . ?
N1 C57 C56 123.0(4) . . ?
O6 C27 C28 114.5(5) . . ?
O5 C27 O6 120.6(6) . . ?
O5 C27 C28 124.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2053271'
loop_
_audit_author_name
_audit_author_address
'Wenjuan Xu'
;Zhengzhou University
China
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-02-02 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 H38 Cd2 N6 O12 S'
_chemical_formula_weight         1339.86

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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 '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                   7.5667(4)
_cell_length_b                   11.4452(7)
_cell_length_c                   16.3468(9)
_cell_angle_alpha                72.161(2)
_cell_angle_beta                 83.560(2)
_cell_angle_gamma                87.273(2)
_cell_volume                     1338.97(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   0.6460
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20753
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.592
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6160
_reflns_number_gt                5266
_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 D8 VENTURE'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.7557P] 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         6160
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Cd1 Cd 1.11562(2) 0.08005(2) 0.56499(2) 0.02707(6) Uani 1 1 d . . . . .
O1 O 1.6945(2) 0.08369(15) 0.44038(11) 0.0347(4) Uani 1 1 d . . . . .
O2 O 1.97866(19) 0.12288(15) 0.43446(10) 0.0342(4) Uani 1 1 d . . . . .
O3 O 1.35551(19) 0.20727(15) 0.50560(9) 0.0336(4) Uani 1 1 d . . . . .
O4 O 0.8184(2) 0.0990(2) 0.62803(15) 0.0608(6) Uani 1 1 d . . . . .
O5 O 0.9818(3) 0.25719(19) 0.59249(14) 0.0606(5) Uani 1 1 d . . . . .
O6 O 0.7100(4) 0.2705(3) 0.6451(2) 0.1042(10) Uani 1 1 d . . . . .
N1 N 1.2206(3) 0.0471(2) 0.70070(12) 0.0392(5) Uani 1 1 d . . . . .
N2 N 0.8329(3) 0.2104(3) 0.62303(17) 0.0596(7) Uani 1 1 d . . . . .
C1 C 1.7334(6) 0.4151(4) -0.1965(2) 0.0787(12) Uani 1 1 d . . . . .
H1A H 1.803538 0.437088 -0.249171 0.094 Uiso 1 1 calc R U . . .
C2 C 1.5644(6) 0.3751(3) -0.19256(19) 0.0714(10) Uani 1 1 d . . . . .
H2A H 1.521413 0.370456 -0.242568 0.086 Uiso 1 1 calc R U . . .
C3 C 1.4551(5) 0.3408(3) -0.11410(17) 0.0542(8) Uani 1 1 d . . . . .
C4 C 1.2784(5) 0.2999(3) -0.10730(19) 0.0613(9) Uani 1 1 d . . . . .
H4A H 1.230829 0.298222 -0.156963 0.074 Uiso 1 1 calc R U . . .
C5 C 1.1793(4) 0.2639(3) -0.03188(19) 0.0556(8) Uani 1 1 d . . . . .
H5A H 1.064458 0.236906 -0.029935 0.067 Uiso 1 1 calc R U . . .
C6 C 1.2453(4) 0.2657(2) 0.04698(16) 0.0421(6) Uani 1 1 d . . . . .
C7 C 1.4200(3) 0.3077(2) 0.04289(15) 0.0374(6) Uani 1 1 d . . . . .
C8 C 1.5258(4) 0.3458(2) -0.03822(15) 0.0431(6) Uani 1 1 d . . . . .
C9 C 1.6996(4) 0.3881(3) -0.04340(17) 0.0485(7) Uani 1 1 d . . . . .
C10 C 1.8020(5) 0.4237(3) -0.12389(19) 0.0666(9) Uani 1 1 d . . . . .
H10A H 1.916318 0.453057 -0.128251 0.080 Uiso 1 1 calc R U . . .
C11 C 1.7653(4) 0.3920(3) 0.03396(17) 0.0480(7) Uani 1 1 d . . . . .
H11A H 1.879711 0.420285 0.031202 0.058 Uiso 1 1 calc R U . . .
C12 C 1.6665(3) 0.3557(2) 0.11123(16) 0.0409(6) Uani 1 1 d . . . . .
H12A H 1.714772 0.359028 0.160341 0.049 Uiso 1 1 calc R U . . .
C13 C 1.4890(3) 0.3124(2) 0.11929(15) 0.0341(5) Uani 1 1 d . . . . .
C14 C 1.3814(3) 0.2736(2) 0.19902(14) 0.0339(5) Uani 1 1 d . . . . .
C15 C 1.2101(3) 0.2314(3) 0.20041(17) 0.0437(6) Uani 1 1 d . . . . .
H15A H 1.139544 0.204720 0.252809 0.052 Uiso 1 1 calc R U . . .
C16 C 1.1442(4) 0.2285(3) 0.12660(18) 0.0485(7) Uani 1 1 d . . . . .
H16A H 1.029198 0.200946 0.129744 0.058 Uiso 1 1 calc R U . . .
C17 C 1.4441(3) 0.2817(2) 0.27809(14) 0.0326(5) Uani 1 1 d . . . . .
H17A H 1.538174 0.334165 0.271757 0.039 Uiso 1 1 calc R U . . .
C18 C 1.3800(3) 0.2213(2) 0.35883(14) 0.0338(5) Uani 1 1 d . . . . .
H18A H 1.294409 0.161851 0.367326 0.041 Uiso 1 1 calc R U . . .
C19 C 1.4384(3) 0.2446(2) 0.43355(14) 0.0276(5) Uani 1 1 d . . . . .
C20 C 1.5913(3) 0.3298(2) 0.42126(13) 0.0261(5) Uani 1 1 d . . . . .
C21 C 1.5519(3) 0.4524(2) 0.41075(15) 0.0371(5) Uani 1 1 d . . . . .
H21A H 1.433930 0.479015 0.413112 0.045 Uiso 1 1 calc R U . . .
C22 C 1.6868(4) 0.5357(2) 0.39678(17) 0.0470(7) Uani 1 1 d . . . . .
H22A H 1.659188 0.617985 0.389960 0.056 Uiso 1 1 calc R U . . .
C23 C 1.8619(4) 0.4973(3) 0.39293(19) 0.0508(7) Uani 1 1 d . . . . .
H23A H 1.952458 0.553562 0.383039 0.061 Uiso 1 1 calc R U . . .
C24 C 1.9025(3) 0.3753(2) 0.40375(17) 0.0428(6) Uani 1 1 d . . . . .
H24A H 2.020952 0.349719 0.401183 0.051 Uiso 1 1 calc R U . . .
C25 C 1.7692(3) 0.2900(2) 0.41842(14) 0.0289(5) Uani 1 1 d . . . . .
C26 C 1.8153(3) 0.1578(2) 0.43227(13) 0.0274(5) Uani 1 1 d . . . . .
C27 C 1.3943(4) 0.0418(3) 0.70481(19) 0.0538(7) Uani 1 1 d . . . . .
H27A H 1.469753 0.047393 0.654814 0.065 Uiso 1 1 calc R U . . .
C28 C 1.4674(6) 0.0282(3) 0.7809(3) 0.0874(14) Uani 1 1 d . . . . .
H28A H 1.590396 0.024544 0.780994 0.105 Uiso 1 1 calc R U . . .
C29 C 1.3636(9) 0.0203(3) 0.8552(3) 0.111(2) Uani 1 1 d . . . . .
C30 C 1.1860(9) 0.0256(4) 0.8503(2) 0.1008(17) Uani 1 1 d . . . . .
H30A H 1.109085 0.019847 0.899818 0.121 Uiso 1 1 calc R U . . .
C31 C 1.1170(5) 0.0392(3) 0.77365(18) 0.0631(9) Uani 1 1 d . . . . .
H31A H 0.994189 0.043039 0.772627 0.076 Uiso 1 1 calc R U . . .
S1 S 1.57399(16) 0.01812(13) 0.97581(8) 0.0384(3) Uani 0.5 1 d . . P A 1
N3 N 1.2512(5) -0.0432(4) 1.0200(3) 0.0427(10) Uani 0.5 1 d . . P A 1
C32 C 1.3660(6) -0.0074(5) 0.9523(3) 0.0350(11) Uani 0.5 1 d . . P A 1
N4 N 1.6795(6) 0.0518(4) 0.9052(2) 0.0428(10) Uani 0.5 1 d . . P A 2
C33 C 1.5115(7) 0.0229(5) 0.9178(3) 0.0354(11) Uani 0.5 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.3125(15) . ?
Cd1 O1 2.3241(16) 2_856 ?
Cd1 N1 2.3555(19) . ?
Cd1 O5 2.366(2) . ?
Cd1 O2 2.3820(15) 1_455 ?
Cd1 O4 2.3954(19) . ?
Cd1 O2 2.4590(17) 2_856 ?
Cd1 C26 2.735(2) 2_856 ?
O1 C26 1.245(3) . ?
O2 C26 1.282(3) . ?
O3 C19 1.231(3) . ?
O4 N2 1.261(3) . ?
O5 N2 1.254(3) . ?
O6 N2 1.219(3) . ?
N1 C27 1.321(3) . ?
N1 C31 1.333(3) . ?
C1 C2 1.367(5) . ?
C1 C10 1.379(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.403(4) . ?
C2 H2A 0.9300 . ?
C3 C8 1.422(4) . ?
C3 C4 1.419(5) . ?
C4 C5 1.328(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.440(4) . ?
C5 H5A 0.9300 . ?
C6 C16 1.389(4) . ?
C6 C7 1.415(4) . ?
C7 C13 1.423(3) . ?
C7 C8 1.425(3) . ?
C8 C9 1.408(4) . ?
C9 C10 1.404(4) . ?
C9 C11 1.424(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.432(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.414(3) . ?
C14 C15 1.400(3) . ?
C14 C17 1.456(3) . ?
C15 C16 1.366(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.336(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.446(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.505(3) . ?
C20 C21 1.383(3) . ?
C20 C25 1.400(3) . ?
C21 C22 1.381(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.376(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.491(3) . ?
C27 C28 1.380(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.351(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.352(7) . ?
C29 C32 1.523(6) . ?
C29 C33 1.607(6) . ?
C30 C31 1.373(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
S1 C32 1.276(4) 2_857 ?
S1 S1 1.302(3) 2_857 ?
S1 N3 1.380(4) 2_857 ?
S1 C32 1.720(5) . ?
N3 C32 1.299(6) . ?
N4 C33 1.306(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O1 87.37(6) . 2_856 ?
O3 Cd1 N1 87.60(6) . . ?
O1 Cd1 N1 83.25(7) 2_856 . ?
O3 Cd1 O5 83.90(7) . . ?
O1 Cd1 O5 164.36(6) 2_856 . ?
N1 Cd1 O5 83.44(8) . . ?
O3 Cd1 O2 95.67(5) . 1_455 ?
O1 Cd1 O2 102.69(5) 2_856 1_455 ?
N1 Cd1 O2 173.31(6) . 1_455 ?
O5 Cd1 O2 91.09(7) . 1_455 ?
O3 Cd1 O4 137.04(7) . . ?
O1 Cd1 O4 134.81(7) 2_856 . ?
N1 Cd1 O4 89.73(7) . . ?
O5 Cd1 O4 53.23(8) . . ?
O2 Cd1 O4 83.90(6) 1_455 . ?
O3 Cd1 O2 137.04(5) . 2_856 ?
O1 Cd1 O2 54.77(5) 2_856 2_856 ?
N1 Cd1 O2 105.02(6) . 2_856 ?
O5 Cd1 O2 137.51(6) . 2_856 ?
O2 Cd1 O2 76.49(6) 1_455 2_856 ?
O4 Cd1 O2 84.80(6) . 2_856 ?
O3 Cd1 C26 113.04(6) . 2_856 ?
O1 Cd1 C26 26.97(6) 2_856 2_856 ?
N1 Cd1 C26 92.59(7) . 2_856 ?
O5 Cd1 C26 162.50(7) . 2_856 ?
O2 Cd1 C26 91.49(6) 1_455 2_856 ?
O4 Cd1 C26 109.90(7) . 2_856 ?
O2 Cd1 C26 27.93(5) 2_856 2_856 ?
C26 O1 Cd1 95.22(13) . 2_856 ?
C26 O2 Cd1 120.25(13) . 1_655 ?
C26 O2 Cd1 88.09(13) . 2_856 ?
Cd1 O2 Cd1 103.51(6) 1_655 2_856 ?
C19 O3 Cd1 135.32(14) . . ?
N2 O4 Cd1 94.55(16) . . ?
N2 O5 Cd1 96.16(16) . . ?
C27 N1 C31 117.1(2) . . ?
C27 N1 Cd1 118.28(18) . . ?
C31 N1 Cd1 124.5(2) . . ?
O6 N2 O5 121.3(3) . . ?
O6 N2 O4 122.6(3) . . ?
O5 N2 O4 116.0(2) . . ?
C2 C1 C10 121.4(3) . . ?
C2 C1 H1A 119.3 . . ?
C10 C1 H1A 119.3 . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C8 118.4(3) . . ?
C2 C3 C4 122.7(3) . . ?
C8 C3 C4 118.9(3) . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C16 C6 C7 118.9(2) . . ?
C16 C6 C5 122.6(3) . . ?
C7 C6 C5 118.5(3) . . ?
C6 C7 C13 120.2(2) . . ?
C6 C7 C8 119.6(2) . . ?
C13 C7 C8 120.3(2) . . ?
C9 C8 C3 120.0(3) . . ?
C9 C8 C7 120.3(2) . . ?
C3 C8 C7 119.7(3) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 C11 122.4(3) . . ?
C8 C9 C11 118.4(2) . . ?
C1 C10 C9 120.0(3) . . ?
C1 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C9 121.9(3) . . ?
C12 C11 H11A 119.0 . . ?
C9 C11 H11A 119.0 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C7 119.1(2) . . ?
C14 C13 C12 123.2(2) . . ?
C7 C13 C12 117.7(2) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 C17 120.2(2) . . ?
C13 C14 C17 120.9(2) . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C6 121.4(2) . . ?
C15 C16 H16A 119.3 . . ?
C6 C16 H16A 119.3 . . ?
C18 C17 C14 126.6(2) . . ?
C18 C17 H17A 116.7 . . ?
C14 C17 H17A 116.7 . . ?
C17 C18 C19 122.6(2) . . ?
C17 C18 H18A 118.7 . . ?
C19 C18 H18A 118.7 . . ?
O3 C19 C18 121.9(2) . . ?
O3 C19 C20 118.60(19) . . ?
C18 C19 C20 119.10(18) . . ?
C21 C20 C25 119.6(2) . . ?
C21 C20 C19 117.7(2) . . ?
C25 C20 C19 122.7(2) . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 120.9(2) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C20 119.1(2) . . ?
C24 C25 C26 120.2(2) . . ?
C20 C25 C26 120.69(19) . . ?
O1 C26 O2 121.4(2) . . ?
O1 C26 C25 119.27(19) . . ?
O2 C26 C25 119.37(19) . . ?
O1 C26 Cd1 57.81(12) . 2_856 ?
O2 C26 Cd1 63.98(12) . 2_856 ?
C25 C26 Cd1 171.85(15) . 2_856 ?
N1 C27 C28 122.1(3) . . ?
N1 C27 H27A 118.9 . . ?
C28 C27 H27A 118.9 . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C30 C29 C28 116.1(3) . . ?
C30 C29 C32 99.9(5) . . ?
C28 C29 C32 143.6(5) . . ?
C30 C29 C33 142.7(5) . . ?
C28 C29 C33 100.6(5) . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 H30A 119.3 . . ?
C31 C30 H30A 119.3 . . ?
N1 C31 C30 122.0(4) . . ?
N1 C31 H31A 119.0 . . ?
C30 C31 H31A 119.0 . . ?
C32 S1 S1 83.7(2) 2_857 2_857 ?
C32 S1 N3 58.4(3) 2_857 2_857 ?
S1 S1 N3 142.1(2) 2_857 2_857 ?
C32 S1 C32 131.19(18) 2_857 . ?
S1 S1 C32 47.51(17) 2_857 . ?
N3 S1 C32 170.4(2) 2_857 . ?
C32 N3 S1 56.8(3) . 2_857 ?
S1 C32 N3 64.8(3) 2_857 . ?
S1 C32 C29 159.1(5) 2_857 . ?
N3 C32 C29 136.1(5) . . ?
S1 C32 S1 48.80(18) 2_857 . ?
N3 C32 S1 113.6(3) . . ?
C29 C32 S1 110.3(4) . . ?
N4 C33 C29 134.2(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
Cd1 O5 N2 O6 -177.4(3) . . . . ?
Cd1 O5 N2 O4 1.5(3) . . . . ?
Cd1 O4 N2 O6 177.4(3) . . . . ?
Cd1 O4 N2 O5 -1.5(3) . . . . ?
C10 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C8 -1.6(5) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 177.7(3) . . . . ?
C8 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C16 -179.9(3) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C16 C6 C7 C13 -0.6(4) . . . . ?
C5 C6 C7 C13 179.2(2) . . . . ?
C16 C6 C7 C8 179.7(2) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C2 C3 C8 C9 2.0(4) . . . . ?
C4 C3 C8 C9 -178.9(3) . . . . ?
C2 C3 C8 C7 -177.9(3) . . . . ?
C4 C3 C8 C7 1.2(4) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C13 C7 C8 C9 0.1(4) . . . . ?
C6 C7 C8 C3 -0.2(4) . . . . ?
C13 C7 C8 C3 -179.9(2) . . . . ?
C3 C8 C9 C10 -0.7(4) . . . . ?
C7 C8 C9 C10 179.2(3) . . . . ?
C3 C8 C9 C11 179.8(2) . . . . ?
C7 C8 C9 C11 -0.2(4) . . . . ?
C2 C1 C10 C9 1.6(5) . . . . ?
C8 C9 C10 C1 -1.1(5) . . . . ?
C11 C9 C10 C1 178.4(3) . . . . ?
C10 C9 C11 C12 -179.0(3) . . . . ?
C8 C9 C11 C12 0.4(4) . . . . ?
C9 C11 C12 C13 -0.6(4) . . . . ?
C6 C7 C13 C14 0.5(4) . . . . ?
C8 C7 C13 C14 -179.8(2) . . . . ?
C6 C7 C13 C12 -180.0(2) . . . . ?
C8 C7 C13 C12 -0.3(3) . . . . ?
C11 C12 C13 C14 180.0(3) . . . . ?
C11 C12 C13 C7 0.5(4) . . . . ?
C7 C13 C14 C15 0.2(4) . . . . ?
C12 C13 C14 C15 -179.3(2) . . . . ?
C7 C13 C14 C17 -177.4(2) . . . . ?
C12 C13 C14 C17 3.1(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C17 C14 C15 C16 176.7(2) . . . . ?
C14 C15 C16 C6 0.9(4) . . . . ?
C7 C6 C16 C15 -0.1(4) . . . . ?
C5 C6 C16 C15 -179.9(3) . . . . ?
C15 C14 C17 C18 21.0(4) . . . . ?
C13 C14 C17 C18 -161.4(2) . . . . ?
C14 C17 C18 C19 -173.4(2) . . . . ?
Cd1 O3 C19 C18 7.4(3) . . . . ?
Cd1 O3 C19 C20 179.74(14) . . . . ?
C17 C18 C19 O3 165.3(2) . . . . ?
C17 C18 C19 C20 -7.0(3) . . . . ?
O3 C19 C20 C21 -80.0(3) . . . . ?
C18 C19 C20 C21 92.6(3) . . . . ?
O3 C19 C20 C25 101.3(3) . . . . ?
C18 C19 C20 C25 -86.1(3) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
C19 C20 C21 C22 -178.2(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C20 0.7(4) . . . . ?
C23 C24 C25 C26 -178.4(2) . . . . ?
C21 C20 C25 C24 -1.0(3) . . . . ?
C19 C20 C25 C24 177.7(2) . . . . ?
C21 C20 C25 C26 178.1(2) . . . . ?
C19 C20 C25 C26 -3.2(3) . . . . ?
Cd1 O1 C26 O2 -7.9(2) 2_856 . . . ?
Cd1 O1 C26 C25 171.15(16) 2_856 . . . ?
Cd1 O2 C26 O1 -97.1(2) 1_655 . . . ?
Cd1 O2 C26 O1 7.5(2) 2_856 . . . ?
Cd1 O2 C26 C25 83.8(2) 1_655 . . . ?
Cd1 O2 C26 C25 -171.61(17) 2_856 . . . ?
Cd1 O2 C26 Cd1 -104.55(12) 1_655 . . 2_856 ?
C24 C25 C26 O1 -175.9(2) . . . . ?
C20 C25 C26 O1 5.0(3) . . . . ?
C24 C25 C26 O2 3.2(3) . . . . ?
C20 C25 C26 O2 -175.86(19) . . . . ?
C31 N1 C27 C28 0.3(5) . . . . ?
Cd1 N1 C27 C28 177.1(3) . . . . ?
N1 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C27 C28 C29 C32 170.7(5) . . . . ?
C27 C28 C29 C33 -173.3(3) . . . . ?
C28 C29 C30 C31 -0.5(6) . . . . ?
C32 C29 C30 C31 -174.6(4) . . . . ?
C33 C29 C30 C31 169.3(5) . . . . ?
C27 N1 C31 C30 -0.3(5) . . . . ?
Cd1 N1 C31 C30 -176.9(3) . . . . ?
C29 C30 C31 N1 0.4(6) . . . . ?
S1 N3 C32 C29 -179.2(7) 2_857 . . . ?
S1 N3 C32 S1 -0.3(3) 2_857 . . . ?
C30 C29 C32 S1 -164.0(12) . . . 2_857 ?
C28 C29 C32 S1 24.8(16) . . . 2_857 ?
C30 C29 C32 N3 13.9(7) . . . . ?
C28 C29 C32 N3 -157.2(7) . . . . ?
C30 C29 C32 S1 -165.0(3) . . . . ?
C28 C29 C32 S1 23.9(8) . . . . ?
C32 S1 C32 S1 0.002(1) 2_857 . . 2_857 ?
C32 S1 C32 N3 0.4(3) 2_857 . . . ?
S1 S1 C32 N3 0.4(3) 2_857 . . . ?
C32 S1 C32 C29 179.5(5) 2_857 . . . ?
S1 S1 C32 C29 179.5(5) 2_857 . . . ?
C30 C29 C33 N4 -156.0(7) . . . . ?
C28 C29 C33 N4 14.6(7) . . . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.070



