# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_yd341co-15_sq
_audit_block_doi                 10.5517/ccdc.csd.cc22542h
_database_code_depnum_ccdc_archive 'CCDC 1911555'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;Shan Xi University
China
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C62 H42 Co3 N4 O18 [+ solvent = 1.5(C3 H7 N O), 2(H2 O)]'
_chemical_formula_sum            'C66.50 H56.50 Co3 N5.50 O21.50'
_chemical_formula_weight         1453.46

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

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

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

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

_cell_length_a                   26.8675(12)
_cell_length_b                   15.9546(7)
_cell_length_c                   19.7583(9)
_cell_angle_alpha                90
_cell_angle_beta                 131.7038(11)
_cell_angle_gamma                90
_cell_volume                     6323.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7495
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      29.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             2988
_exptl_transmission_factor_min   0.6178
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.863
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23844
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.903
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5576
_reflns_number_gt                3675
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+4.6605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5576
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.004
_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 0.14546(2) 0.37449(3) 0.51971(3) 0.03778(15) Uani 1 1 d . . . . .
Co2 Co 0.2500 0.2500 0.5000 0.0476(2) Uani 1 2 d S . P . .
O1 O 0.24901(15) 0.37348(16) 0.4741(2) 0.0626(8) Uani 1 1 d . . . . .
O2 O 0.16865(13) 0.44322(15) 0.45594(17) 0.0503(7) Uani 1 1 d . . . . .
O3 O 0.30885(13) 0.27783(16) 0.63616(18) 0.0541(7) Uani 1 1 d . . . . .
O4 O 0.24262(13) 0.36026(17) 0.63786(17) 0.0557(7) Uani 1 1 d . . . . .
O5 O 0.12049(13) 0.30044(15) 0.58056(16) 0.0460(6) Uani 1 1 d . . . . .
O6 O 0.14089(13) 0.17254(15) 0.55869(17) 0.0505(7) Uani 1 1 d . . . . .
O7 O 0.38000(13) 0.58844(18) 0.47496(18) 0.0604(8) Uani 1 1 d . . . . .
O8 O 0.18897(15) 0.73631(15) 0.39077(18) 0.0553(8) Uani 1 1 d . . . . .
O9 O 0.15422(12) 0.26041(14) 0.46684(16) 0.0446(6) Uani 1 1 d . . . . .
H9A H 0.1465 0.2209 0.4854 0.067 Uiso 1 1 d R U . . .
H9B H 0.1282 0.2572 0.4114 0.067 Uiso 1 1 d R U . . .
N1 N 0.13683(15) 0.48933(19) 0.5657(2) 0.0450(8) Uani 1 1 d . . . . .
N2 N 0.04376(15) 0.40948(19) 0.4140(2) 0.0440(8) Uani 1 1 d . . . . .
C1 C 0.31780(18) 0.5908(2) 0.4496(2) 0.0418(9) Uani 1 1 d . . . . .
C2 C 0.2834(2) 0.6652(2) 0.4274(2) 0.0457(10) Uani 1 1 d . . . . .
H2 H 0.2993 0.7150 0.4234 0.055 Uiso 1 1 calc R U . . .
C3 C 0.22507(19) 0.6637(2) 0.4115(2) 0.0395(9) Uani 1 1 d . . . . .
C4 C 0.20327(19) 0.5915(2) 0.4223(2) 0.0376(8) Uani 1 1 d . . . . .
H4 H 0.1649 0.5921 0.4139 0.045 Uiso 1 1 calc R U . . .
C5 C 0.23882(17) 0.5175(2) 0.4457(2) 0.0343(8) Uani 1 1 d . . . . .
C6 C 0.29596(17) 0.5154(2) 0.4571(2) 0.0381(8) Uani 1 1 d . . . . .
C7 C 0.21681(19) 0.4379(2) 0.4597(2) 0.0394(9) Uani 1 1 d . . . . .
C8 C 0.38864(18) 0.6181(2) 0.4178(3) 0.0417(9) Uani 1 1 d . . . . .
C9 C 0.33788(17) 0.6317(2) 0.3263(2) 0.0380(8) Uani 1 1 d . . . . .
H9 H 0.2939 0.6217 0.2992 0.046 Uiso 1 1 calc R U . . .
C10 C 0.35209(18) 0.6603(2) 0.2744(2) 0.0387(9) Uani 1 1 d . . . . .
C11 C 0.4176(2) 0.6734(3) 0.3153(3) 0.0555(11) Uani 1 1 d . . . . .
H11 H 0.4278 0.6927 0.2813 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4678(2) 0.6580(3) 0.4064(3) 0.0745(14) Uani 1 1 d . . . . .
H12 H 0.5119 0.6660 0.4334 0.089 Uiso 1 1 calc R U . . .
C13 C 0.45391(19) 0.6310(3) 0.4577(3) 0.0625(12) Uani 1 1 d . . . . .
H13 H 0.4883 0.6214 0.5194 0.075 Uiso 1 1 calc R U . . .
C14 C 0.29646(19) 0.3243(2) 0.6748(3) 0.0405(9) Uani 1 1 d . . . . .
C15 C 0.17217(19) 0.7867(2) 0.3210(2) 0.0399(9) Uani 1 1 d . . . . .
C16 C 0.15969(18) 0.7554(2) 0.2461(2) 0.0394(9) Uani 1 1 d . . . . .
H16 H 0.1629 0.6981 0.2410 0.047 Uiso 1 1 calc R U . . .
C17 C 0.14228(17) 0.8094(2) 0.1782(2) 0.0343(8) Uani 1 1 d . . . . .
C18 C 0.13573(18) 0.8943(2) 0.1853(2) 0.0415(9) Uani 1 1 d . . . . .
H18 H 0.1244 0.9311 0.1404 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1461(2) 0.9241(2) 0.2595(3) 0.0487(10) Uani 1 1 d . . . . .
H19 H 0.1406 0.9808 0.2634 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1648(2) 0.8706(2) 0.3281(3) 0.0479(10) Uani 1 1 d . . . . .
H20 H 0.1721 0.8911 0.3782 0.058 Uiso 1 1 calc R U . . .
C21 C 0.13391(17) 0.2245(2) 0.5999(2) 0.0365(8) Uani 1 1 d . . . . .
C22 C 0.1867(2) 0.5277(3) 0.6429(3) 0.0725(14) Uani 1 1 d . . . . .
H22 H 0.2272 0.4999 0.6837 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1807(3) 0.6067(3) 0.6649(4) 0.0949(19) Uani 1 1 d . . . . .
H23 H 0.2165 0.6315 0.7195 0.114 Uiso 1 1 calc R U . . .
C24 C 0.1212(3) 0.6482(3) 0.6051(4) 0.0908(18) Uani 1 1 d . . . . .
H24 H 0.1163 0.7021 0.6180 0.109 Uiso 1 1 calc R U . . .
C25 C 0.0692(3) 0.6095(3) 0.5261(4) 0.0775(14) Uani 1 1 d . . . . .
H25 H 0.0280 0.6360 0.4852 0.093 Uiso 1 1 calc R U . . .
C26 C 0.0789(2) 0.5303(2) 0.5080(3) 0.0518(10) Uani 1 1 d . . . . .
C27 C 0.0250(2) 0.4841(2) 0.4233(3) 0.0516(10) Uani 1 1 d . . . . .
C28 C -0.0389(3) 0.5143(3) 0.3597(3) 0.0804(15) Uani 1 1 d . . . . .
H28 H -0.0505 0.5660 0.3676 0.097 Uiso 1 1 calc R U . . .
C29 C -0.0857(3) 0.4663(4) 0.2837(4) 0.0993(19) Uani 1 1 d . . . . .
H29 H -0.1294 0.4851 0.2403 0.119 Uiso 1 1 calc R U . . .
C30 C -0.0677(3) 0.3915(4) 0.2726(3) 0.0896(17) Uani 1 1 d . . . . .
H30 H -0.0985 0.3591 0.2212 0.108 Uiso 1 1 calc R U . . .
C31 C -0.0029(2) 0.3649(3) 0.3391(3) 0.0616(12) Uani 1 1 d . . . . .
H31 H 0.0091 0.3134 0.3317 0.074 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 O4 2.051(3) . ?
Co1 O2 2.055(2) . ?
Co1 O5 2.089(2) . ?
Co1 N1 2.125(3) . ?
Co1 N2 2.132(3) . ?
Co1 O9 2.188(2) . ?
Co2 O1 2.031(2) 7_556 ?
Co2 O1 2.031(2) . ?
Co2 O3 2.068(3) 7_556 ?
Co2 O3 2.068(3) . ?
Co2 O9 2.199(2) 7_556 ?
Co2 O9 2.199(2) . ?
O1 C7 1.248(4) . ?
O2 C7 1.248(4) . ?
O3 C14 1.258(4) . ?
O4 C14 1.245(4) . ?
O5 C21 1.250(4) . ?
O6 C21 1.261(4) . ?
O7 C8 1.379(4) . ?
O7 C1 1.390(4) . ?
O8 C3 1.387(4) . ?
O8 C15 1.388(4) . ?
O9 H9A 0.8222 . ?
O9 H9B 0.8204 . ?
N1 C22 1.333(5) . ?
N1 C26 1.338(5) . ?
N2 C31 1.342(5) . ?
N2 C27 1.353(5) . ?
C1 C6 1.389(5) . ?
C1 C2 1.384(5) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(5) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(5) . ?
C5 C7 1.503(5) . ?
C8 C9 1.376(5) . ?
C8 C13 1.378(5) . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(5) . ?
C10 C14 1.501(5) 6_565 ?
C11 C12 1.375(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C10 1.501(5) 6_566 ?
C15 C20 1.374(5) . ?
C15 C16 1.375(4) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 C21 1.507(4) 6_565 ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C17 1.506(4) 6_566 ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.489(5) . ?
C27 C28 1.374(6) . ?
C28 C29 1.382(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.360(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(6) . ?
C30 H30 0.9300 . ?
C31 H31 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
O4 Co1 O2 94.67(11) . . ?
O4 Co1 O5 86.29(11) . . ?
O2 Co1 O5 177.53(10) . . ?
O4 Co1 N1 91.55(11) . . ?
O2 Co1 N1 88.05(10) . . ?
O5 Co1 N1 94.21(10) . . ?
O4 Co1 N2 167.18(11) . . ?
O2 Co1 N2 88.46(10) . . ?
O5 Co1 N2 91.10(10) . . ?
N1 Co1 N2 76.11(12) . . ?
O4 Co1 O9 89.52(10) . . ?
O2 Co1 O9 88.76(9) . . ?
O5 Co1 O9 88.97(9) . . ?
N1 Co1 O9 176.70(10) . . ?
N2 Co1 O9 102.99(11) . . ?
O1 Co2 O1 180.0 7_556 . ?
O1 Co2 O3 89.43(11) 7_556 7_556 ?
O1 Co2 O3 90.57(11) . 7_556 ?
O1 Co2 O3 90.57(11) 7_556 . ?
O1 Co2 O3 89.43(11) . . ?
O3 Co2 O3 180.0 7_556 . ?
O1 Co2 O9 92.01(10) 7_556 7_556 ?
O1 Co2 O9 87.99(10) . 7_556 ?
O3 Co2 O9 95.84(9) 7_556 7_556 ?
O3 Co2 O9 84.16(9) . 7_556 ?
O1 Co2 O9 87.99(10) 7_556 . ?
O1 Co2 O9 92.01(10) . . ?
O3 Co2 O9 84.16(9) 7_556 . ?
O3 Co2 O9 95.84(9) . . ?
O9 Co2 O9 180.0 7_556 . ?
C7 O1 Co2 138.3(2) . . ?
C7 O2 Co1 130.7(2) . . ?
C14 O3 Co2 129.4(3) . . ?
C14 O4 Co1 145.2(2) . . ?
C21 O5 Co1 125.9(2) . . ?
C8 O7 C1 120.8(3) . . ?
C3 O8 C15 118.6(3) . . ?
Co1 O9 Co2 113.38(10) . . ?
Co1 O9 H9A 106.5 . . ?
Co2 O9 H9A 113.7 . . ?
Co1 O9 H9B 115.0 . . ?
Co2 O9 H9B 100.5 . . ?
H9A O9 H9B 107.7 . . ?
C22 N1 C26 117.7(3) . . ?
C22 N1 Co1 124.9(3) . . ?
C26 N1 Co1 116.9(3) . . ?
C31 N2 C27 117.2(4) . . ?
C31 N2 Co1 126.2(3) . . ?
C27 N2 Co1 116.6(3) . . ?
C6 C1 C2 122.4(3) . . ?
C6 C1 O7 115.5(3) . . ?
C2 C1 O7 121.8(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 O8 117.4(3) . . ?
C2 C3 O8 121.3(3) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 C7 118.3(3) . . ?
C4 C5 C7 120.8(3) . . ?
C1 C6 C5 117.3(3) . . ?
O1 C7 O2 127.1(3) . . ?
O1 C7 C5 116.1(3) . . ?
O2 C7 C5 116.8(3) . . ?
C9 C8 C13 120.0(4) . . ?
C9 C8 O7 124.7(3) . . ?
C13 C8 O7 115.2(3) . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 C14 120.9(3) . 6_565 ?
C9 C10 C14 119.9(3) . 6_565 ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 119.7(4) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
O4 C14 O3 126.1(4) . . ?
O4 C14 C10 116.7(3) . 6_566 ?
O3 C14 C10 117.2(3) . 6_566 ?
C20 C15 C16 121.1(3) . . ?
C20 C15 O8 115.9(3) . . ?
C16 C15 O8 123.0(3) . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 C21 119.6(3) . 6_565 ?
C18 C17 C21 120.9(3) . 6_565 ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C15 C20 C19 118.9(3) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
O5 C21 O6 125.2(3) . . ?
O5 C21 C17 118.5(3) . 6_566 ?
O6 C21 C17 116.3(3) . 6_566 ?
N1 C22 C23 122.8(5) . . ?
N1 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 119.1(5) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N1 C26 C25 122.6(4) . . ?
N1 C26 C27 115.3(3) . . ?
C25 C26 C27 122.2(4) . . ?
N2 C27 C28 122.5(4) . . ?
N2 C27 C26 114.6(3) . . ?
C28 C27 C26 122.9(4) . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 118.4(5) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
N2 C31 C30 123.4(5) . . ?
N2 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?

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
C8 O7 C1 C6 128.0(3) . . . . ?
C8 O7 C1 C2 -58.3(5) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
O7 C1 C2 C3 -173.9(3) . . . . ?
C1 C2 C3 C4 3.8(5) . . . . ?
C1 C2 C3 O8 178.7(3) . . . . ?
C15 O8 C3 C4 -133.0(3) . . . . ?
C15 O8 C3 C2 51.9(5) . . . . ?
C2 C3 C4 C5 -3.0(5) . . . . ?
O8 C3 C4 C5 -178.1(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C3 C4 C5 C7 178.8(3) . . . . ?
C2 C1 C6 C5 -3.1(5) . . . . ?
O7 C1 C6 C5 170.5(3) . . . . ?
C4 C5 C6 C1 3.9(5) . . . . ?
C7 C5 C6 C1 -175.9(3) . . . . ?
Co2 O1 C7 O2 -1.2(7) . . . . ?
Co2 O1 C7 C5 178.7(3) . . . . ?
Co1 O2 C7 O1 29.7(6) . . . . ?
Co1 O2 C7 C5 -150.2(2) . . . . ?
C6 C5 C7 O1 -5.2(5) . . . . ?
C4 C5 C7 O1 174.9(3) . . . . ?
C6 C5 C7 O2 174.7(3) . . . . ?
C4 C5 C7 O2 -5.2(5) . . . . ?
C1 O7 C8 C9 -17.5(6) . . . . ?
C1 O7 C8 C13 165.2(4) . . . . ?
C13 C8 C9 C10 -1.5(6) . . . . ?
O7 C8 C9 C10 -178.8(3) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C8 C9 C10 C14 -179.5(3) . . . 6_565 ?
C9 C10 C11 C12 0.1(6) . . . . ?
C14 C10 C11 C12 -179.2(4) 6_565 . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C8 0.7(7) . . . . ?
C9 C8 C13 C12 0.6(6) . . . . ?
O7 C8 C13 C12 178.1(4) . . . . ?
Co1 O4 C14 O3 5.6(7) . . . . ?
Co1 O4 C14 C10 -175.9(3) . . . 6_566 ?
Co2 O3 C14 O4 4.8(5) . . . . ?
Co2 O3 C14 C10 -173.7(2) . . . 6_566 ?
C3 O8 C15 C20 -151.7(4) . . . . ?
C3 O8 C15 C16 32.0(5) . . . . ?
C20 C15 C16 C17 3.0(6) . . . . ?
O8 C15 C16 C17 179.2(3) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C15 C16 C17 C21 175.3(3) . . . 6_565 ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C21 C17 C18 C19 -177.5(3) 6_565 . . . ?
C17 C18 C19 C20 1.7(6) . . . . ?
C16 C15 C20 C19 -1.7(6) . . . . ?
O8 C15 C20 C19 -178.2(4) . . . . ?
C18 C19 C20 C15 -0.6(6) . . . . ?
Co1 O5 C21 O6 -28.5(5) . . . . ?
Co1 O5 C21 C17 151.8(2) . . . 6_566 ?
C26 N1 C22 C23 -0.2(7) . . . . ?
Co1 N1 C22 C23 172.1(4) . . . . ?
N1 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 1.2(9) . . . . ?
C23 C24 C25 C26 -1.7(8) . . . . ?
C22 N1 C26 C25 -0.4(6) . . . . ?
Co1 N1 C26 C25 -173.3(3) . . . . ?
C22 N1 C26 C27 -179.6(3) . . . . ?
Co1 N1 C26 C27 7.5(4) . . . . ?
C24 C25 C26 N1 1.3(7) . . . . ?
C24 C25 C26 C27 -179.5(4) . . . . ?
C31 N2 C27 C28 0.0(6) . . . . ?
Co1 N2 C27 C28 179.5(3) . . . . ?
C31 N2 C27 C26 179.6(3) . . . . ?
Co1 N2 C27 C26 -0.9(4) . . . . ?
N1 C26 C27 N2 -4.3(5) . . . . ?
C25 C26 C27 N2 176.5(4) . . . . ?
N1 C26 C27 C28 175.3(4) . . . . ?
C25 C26 C27 C28 -3.9(6) . . . . ?
N2 C27 C28 C29 0.4(7) . . . . ?
C26 C27 C28 C29 -179.2(4) . . . . ?
C27 C28 C29 C30 -1.1(8) . . . . ?
C28 C29 C30 C31 1.3(9) . . . . ?
C27 N2 C31 C30 0.2(6) . . . . ?
Co1 N2 C31 C30 -179.1(4) . . . . ?
C29 C30 C31 N2 -0.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O6 0.82 1.73 2.500(3) 154.4 .
C22 H22 O4 0.93 2.54 3.099(5) 119.0 .

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_yd337-co_sq
_database_code_depnum_ccdc_archive 'CCDC 1911557'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;Shan Xi University
China
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C39 H32 Co N6 O10 [+ solvent = C3 H7 N O, 2(H C O O H)]'
_chemical_formula_sum            'C43.50 H42 Co N7 O14'
_chemical_formula_weight         945.77

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                   11.3840(9)
_cell_length_b                   13.7906(13)
_cell_length_c                   14.8254(14)
_cell_angle_alpha                105.030(3)
_cell_angle_beta                 93.311(3)
_cell_angle_gamma                107.723(3)
_cell_volume                     2117.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3356
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      22.40

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   0.6135
_exptl_transmission_factor_max   0.7448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.484
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13832
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_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         3.141
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             7220
_reflns_number_gt                4636
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+9.5770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7220
_refine_ls_number_parameters     505
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0950
_refine_ls_wR_factor_ref         0.1996
_refine_ls_wR_factor_gt          0.1840
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.003
_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 0.41923(8) 0.37570(6) 0.36087(6) 0.0186(2) Uani 1 1 d . U . . .
O1 O -0.4074(5) 0.1408(4) 0.1907(4) 0.0488(14) Uani 1 1 d . . . . .
H1 H -0.4501 0.1182 0.1384 0.073 Uiso 1 1 calc R U . . .
O2 O -0.3466(5) 0.0020(4) 0.1322(3) 0.0442(13) Uani 1 1 d . . . . .
O3 O -0.1436(4) 0.3265(3) 0.5069(3) 0.0374(12) Uani 1 1 d . . . . .
O4 O -0.0561(5) 0.0037(4) 0.4055(3) 0.0414(13) Uani 1 1 d . . . . .
O5 O 0.3140(4) 0.4230(3) 0.4633(3) 0.0281(11) Uani 1 1 d . . . . .
O6 O 0.4001(4) 0.5790(3) 0.5753(3) 0.0254(10) Uani 1 1 d . U . . .
O7 O 0.2110(6) -0.0354(5) 0.1554(4) 0.0605(16) Uani 1 1 d . . . . .
H7 H 0.2591 -0.0321 0.1163 0.091 Uiso 1 1 calc R U . . .
O8 O 0.1470(7) -0.2072(6) 0.0766(6) 0.102(3) Uani 1 1 d . U . . .
O9 O 0.4980(4) 0.3085(4) 0.2316(3) 0.0409(13) Uani 1 1 d . . . . .
H9A H 0.5453 0.2737 0.2299 0.061 Uiso 1 1 d R U . . .
H9B H 0.4714 0.3010 0.1767 0.061 Uiso 1 1 d R U . . .
N1 N 0.3791(5) 0.2294(4) 0.3971(4) 0.0224(12) Uani 1 1 d . . . . .
N2 N 0.3607(5) 0.0654(4) 0.3973(4) 0.0237(12) Uani 1 1 d . . . . .
N3 N 0.4611(5) -0.3195(4) 0.3214(4) 0.0296(13) Uani 1 1 d . . . . .
N4 N 0.4607(5) 0.5215(4) 0.3265(4) 0.0278(13) Uani 1 1 d . . . . .
N5 N 0.2475(5) 0.3047(4) 0.2653(4) 0.0296(13) Uani 1 1 d . . . . .
N6 N 0.1036(5) 0.1847(4) 0.1509(4) 0.0334(14) Uani 1 1 d . . . . .
C1 C -0.2570(6) 0.1117(5) 0.2877(4) 0.0247(14) Uani 1 1 d . . . . .
C2 C -0.2366(6) 0.2081(5) 0.3569(5) 0.0282(15) Uani 1 1 d . . . . .
H2 H -0.2775 0.2548 0.3484 0.034 Uiso 1 1 calc R U . . .
C3 C -0.1553(6) 0.2327(5) 0.4374(5) 0.0274(15) Uani 1 1 d . . . . .
C4 C -0.0942(6) 0.1648(5) 0.4528(5) 0.0300(16) Uani 1 1 d . . . . .
H4 H -0.0396 0.1824 0.5082 0.036 Uiso 1 1 calc R U . . .
C5 C -0.1165(6) 0.0692(5) 0.3830(5) 0.0257(15) Uani 1 1 d . . . . .
C6 C -0.1963(5) 0.0418(5) 0.3015(4) 0.0238(14) Uani 1 1 d . . . . .
H6 H -0.2101 -0.0227 0.2558 0.029 Uiso 1 1 calc R U . . .
C7 C -0.3425(6) 0.0830(6) 0.1965(5) 0.0318(16) Uani 1 1 d . . . . .
C8 C -0.0287(6) 0.3894(5) 0.5604(5) 0.0253(15) Uani 1 1 d . . . . .
C9 C 0.0825(6) 0.4030(5) 0.5233(5) 0.0261(15) Uani 1 1 d . . . . .
H9 H 0.0835 0.3636 0.4622 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1920(6) 0.4758(5) 0.5782(5) 0.0233(14) Uani 1 1 d . . . . .
C11 C 0.1904(6) 0.5310(5) 0.6699(5) 0.0307(16) Uani 1 1 d . . . . .
H11 H 0.2638 0.5797 0.7070 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0797(7) 0.5138(6) 0.7064(5) 0.0396(19) Uani 1 1 d . . . . .
H12 H 0.0791 0.5506 0.7685 0.048 Uiso 1 1 calc R U . . .
C13 C -0.0299(6) 0.4429(5) 0.6523(5) 0.0351(17) Uani 1 1 d . . . . .
H13 H -0.1040 0.4313 0.6776 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3127(5) 0.4936(5) 0.5359(4) 0.0200(13) Uani 1 1 d . U . . .
C15 C -0.0494(7) -0.0812(6) 0.3337(5) 0.0361(17) Uani 1 1 d . . . . .
C16 C 0.0359(7) -0.0637(6) 0.2729(5) 0.0382(18) Uani 1 1 d . . . . .
H16 H 0.0848 0.0053 0.2767 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0485(8) -0.1495(6) 0.2060(6) 0.048(2) Uani 1 1 d . . . . .
C18 C -0.0238(9) -0.2523(7) 0.2026(7) 0.071(3) Uani 1 1 d . . . . .
H18 H -0.0142 -0.3104 0.1590 0.085 Uiso 1 1 calc R U . . .
C19 C -0.1089(9) -0.2678(7) 0.2635(8) 0.076(3) Uani 1 1 d . . . . .
H19 H -0.1580 -0.3366 0.2602 0.091 Uiso 1 1 calc R U . . .
C20 C -0.1227(8) -0.1827(6) 0.3298(6) 0.056(2) Uani 1 1 d . . . . .
H20 H -0.1806 -0.1935 0.3711 0.068 Uiso 1 1 calc R U . . .
C21 C 0.1393(9) -0.1341(8) 0.1397(7) 0.061(3) Uani 1 1 d . . . . .
C22 C 0.4170(6) 0.1492(5) 0.3652(5) 0.0234(14) Uani 1 1 d . . . . .
H22 H 0.4763 0.1489 0.3247 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2905(6) 0.1959(5) 0.4522(5) 0.0357(18) Uani 1 1 d . . . . .
H23 H 0.2457 0.2365 0.4843 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2785(6) 0.0963(5) 0.4526(5) 0.0355(18) Uani 1 1 d . . . . .
H24 H 0.2248 0.0560 0.4842 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3824(6) -0.0341(5) 0.3776(5) 0.0251(15) Uani 1 1 d . . . . .
C26 C 0.3666(6) -0.0909(5) 0.4425(5) 0.0262(15) Uani 1 1 d . . . . .
H26 H 0.3385 -0.0657 0.4988 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3925(6) -0.1852(5) 0.4242(5) 0.0304(16) Uani 1 1 d . . . . .
H27 H 0.3820 -0.2233 0.4682 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4337(6) -0.2228(5) 0.3409(5) 0.0263(15) Uani 1 1 d . . . . .
C29 C 0.4491(7) -0.1662(5) 0.2752(5) 0.0405(19) Uani 1 1 d . . . . .
H29 H 0.4772 -0.1911 0.2190 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4224(7) -0.0724(5) 0.2940(5) 0.0363(18) Uani 1 1 d . . . . .
H30 H 0.4315 -0.0347 0.2497 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5380(9) -0.3491(7) 0.2609(7) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.5822 -0.3103 0.2237 0.083 Uiso 1 1 calc R U . . .
C32 C 0.5376(9) 0.5544(7) 0.2655(7) 0.064(3) Uani 1 1 d . . . . .
H32 H 0.5834 0.5159 0.2318 0.077 Uiso 1 1 calc R U . . .
C33 C 0.4183(7) 0.5998(5) 0.3618(5) 0.0324(17) Uani 1 1 d . . . . .
C34 C 0.2218(7) 0.2171(5) 0.1950(5) 0.0374(18) Uani 1 1 d . . . . .
H34 H 0.2784 0.1817 0.1778 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1405(7) 0.3300(6) 0.2666(5) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.1309 0.3891 0.3086 0.052 Uiso 1 1 calc R U . . .
C36 C 0.0496(7) 0.2557(6) 0.1972(6) 0.050(2) Uani 1 1 d . . . . .
H36 H -0.0321 0.2537 0.1840 0.060 Uiso 1 1 calc R U . . .
C37 C 0.0487(6) 0.0911(5) 0.0720(5) 0.0312(16) Uani 1 1 d . U . . .
C38 C 0.1181(7) 0.0697(6) 0.0012(5) 0.0369(18) Uani 1 1 d . U . . .
H38 H 0.1975 0.1164 0.0032 0.044 Uiso 1 1 calc R U . . .
C39 C -0.0681(6) 0.0223(6) 0.0726(5) 0.0389(19) Uani 1 1 d . . . . .
H39 H -0.1124 0.0379 0.1220 0.047 Uiso 1 1 calc R U . . .
O10 O 0.3816(6) 0.0223(7) 0.0584(4) 0.095(3) Uani 1 1 d . . . . .
H10A H 0.3565 0.0507 0.0227 0.143 Uiso 1 1 d R U . . .
H10B H 0.4038 -0.0249 0.0258 0.143 Uiso 1 1 d 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 O6 2.050(4) 2_666 ?
Co1 O5 2.083(4) . ?
Co1 N4 2.123(5) . ?
Co1 N5 2.141(5) . ?
Co1 N1 2.143(5) . ?
Co1 O9 2.263(5) . ?
O1 C7 1.256(8) . ?
O1 H1 0.8200 . ?
O2 C7 1.252(8) . ?
O3 C8 1.388(7) . ?
O3 C3 1.393(7) . ?
O4 C5 1.382(7) . ?
O4 C15 1.389(8) . ?
O5 C14 1.255(7) . ?
O6 C14 1.258(7) . ?
O6 Co1 2.050(4) 2_666 ?
O7 C21 1.307(11) . ?
O7 H7 0.8200 . ?
O8 C21 1.214(10) . ?
O9 H9A 0.8200 . ?
O9 H9B 0.8203 . ?
N1 C22 1.295(7) . ?
N1 C23 1.380(8) . ?
N2 C22 1.357(7) . ?
N2 C24 1.371(8) . ?
N2 C25 1.427(7) . ?
N3 C33 1.372(8) 1_545 ?
N3 C31 1.362(9) . ?
N3 C28 1.422(7) . ?
N4 C33 1.314(8) . ?
N4 C32 1.362(9) . ?
N5 C34 1.313(8) . ?
N5 C35 1.366(8) . ?
N6 C34 1.348(9) . ?
N6 C36 1.369(9) . ?
N6 C37 1.437(8) . ?
C1 C6 1.393(8) . ?
C1 C2 1.397(9) . ?
C1 C7 1.506(9) . ?
C2 C3 1.366(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(9) . ?
C4 C5 1.390(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(9) . ?
C6 H6 0.9300 . ?
C8 C13 1.374(9) . ?
C8 C9 1.389(9) . ?
C9 C10 1.386(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(9) . ?
C10 C14 1.521(8) . ?
C11 C12 1.379(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.373(10) . ?
C15 C20 1.378(11) . ?
C16 C17 1.385(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(12) . ?
C17 C21 1.475(11) . ?
C18 C19 1.370(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.340(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.376(9) . ?
C25 C26 1.377(8) . ?
C26 C27 1.383(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(9) . ?
C29 C30 1.380(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.348(10) 1_545 ?
C31 H31 0.9300 . ?
C32 C31 1.348(10) 1_565 ?
C32 H32 0.9300 . ?
C33 N3 1.372(8) 1_565 ?
C34 H34 0.9300 . ?
C35 C36 1.365(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.374(9) . ?
C37 C39 1.381(9) . ?
C38 C39 1.378(10) 2 ?
C38 H38 0.9300 . ?
C39 C38 1.378(10) 2 ?
C39 H39 0.9300 . ?
O10 H10A 0.8200 . ?
O10 H10B 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O5 108.02(17) 2_666 . ?
O6 Co1 N4 89.75(19) 2_666 . ?
O5 Co1 N4 92.20(19) . . ?
O6 Co1 N5 165.21(18) 2_666 . ?
O5 Co1 N5 86.40(19) . . ?
N4 Co1 N5 93.1(2) . . ?
O6 Co1 N1 89.62(18) 2_666 . ?
O5 Co1 N1 87.66(18) . . ?
N4 Co1 N1 179.3(2) . . ?
N5 Co1 N1 87.6(2) . . ?
O6 Co1 O9 82.86(17) 2_666 . ?
O5 Co1 O9 169.04(17) . . ?
N4 Co1 O9 89.11(19) . . ?
N5 Co1 O9 82.67(19) . . ?
N1 Co1 O9 91.16(18) . . ?
C7 O1 H1 109.5 . . ?
C8 O3 C3 120.5(5) . . ?
C5 O4 C15 118.4(5) . . ?
C14 O5 Co1 145.6(4) . . ?
C14 O6 Co1 137.5(4) . 2_666 ?
C21 O7 H7 109.5 . . ?
Co1 O9 H9A 125.3 . . ?
Co1 O9 H9B 125.9 . . ?
H9A O9 H9B 107.1 . . ?
C22 N1 C23 104.9(5) . . ?
C22 N1 Co1 129.7(4) . . ?
C23 N1 Co1 124.9(4) . . ?
C22 N2 C24 105.5(5) . . ?
C22 N2 C25 127.2(5) . . ?
C24 N2 C25 127.2(5) . . ?
C33 N3 C31 106.3(5) 1_545 . ?
C33 N3 C28 126.8(6) 1_545 . ?
C31 N3 C28 126.9(6) . . ?
C33 N4 C32 105.8(6) . . ?
C33 N4 Co1 126.5(5) . . ?
C32 N4 Co1 127.7(5) . . ?
C34 N5 C35 105.3(6) . . ?
C34 N5 Co1 124.1(5) . . ?
C35 N5 Co1 130.3(5) . . ?
C34 N6 C36 106.8(6) . . ?
C34 N6 C37 124.6(6) . . ?
C36 N6 C37 128.6(6) . . ?
C6 C1 C2 120.3(6) . . ?
C6 C1 C7 119.1(6) . . ?
C2 C1 C7 120.6(6) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 O3 116.8(6) . . ?
C4 C3 O3 121.0(6) . . ?
C3 C4 C5 118.0(6) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C6 C5 O4 123.7(6) . . ?
C6 C5 C4 121.9(6) . . ?
O4 C5 C4 114.4(6) . . ?
C5 C6 C1 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
O2 C7 O1 124.1(7) . . ?
O2 C7 C1 118.3(6) . . ?
O1 C7 C1 117.6(6) . . ?
C13 C8 O3 116.6(6) . . ?
C13 C8 C9 120.7(6) . . ?
O3 C8 C9 122.7(6) . . ?
C10 C9 C8 119.3(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 C14 120.9(6) . . ?
C9 C10 C14 119.2(6) . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.9(7) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C8 C13 C12 119.3(6) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O5 C14 O6 126.3(6) . . ?
O5 C14 C10 116.7(5) . . ?
O6 C14 C10 117.0(5) . . ?
C16 C15 C20 121.4(7) . . ?
C16 C15 O4 119.8(7) . . ?
C20 C15 O4 118.6(7) . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 119.5(8) . . ?
C16 C17 C21 121.1(8) . . ?
C18 C17 C21 119.4(8) . . ?
C19 C18 C17 120.0(8) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.8(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 118.9(8) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
O8 C21 O7 123.3(9) . . ?
O8 C21 C17 122.5(10) . . ?
O7 C21 C17 114.2(7) . . ?
N1 C22 N2 112.8(6) . . ?
N1 C22 H22 123.6 . . ?
N2 C22 H22 123.6 . . ?
C24 C23 N1 110.1(6) . . ?
C24 C23 H23 125.0 . . ?
N1 C23 H23 125.0 . . ?
C23 C24 N2 106.8(6) . . ?
C23 C24 H24 126.6 . . ?
N2 C24 H24 126.6 . . ?
C30 C25 C26 119.7(6) . . ?
C30 C25 N2 119.7(6) . . ?
C26 C25 N2 120.5(6) . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 N3 120.7(6) . . ?
C29 C28 N3 119.3(6) . . ?
C30 C29 C28 119.4(7) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C25 C30 C29 120.7(6) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 N3 106.7(7) 1_545 . ?
C32 C31 H31 126.7 1_545 . ?
N3 C31 H31 126.7 . . ?
C31 C32 N4 110.3(7) 1_565 . ?
C31 C32 H32 124.8 1_565 . ?
N4 C32 H32 124.8 . . ?
N4 C33 N3 110.9(6) . 1_565 ?
N5 C34 N6 112.0(6) . . ?
N5 C34 H34 124.0 . . ?
N6 C34 H34 124.0 . . ?
C36 C35 N5 110.1(6) . . ?
C36 C35 H35 125.0 . . ?
N5 C35 H35 125.0 . . ?
C35 C36 N6 105.8(6) . . ?
C35 C36 H36 127.1 . . ?
N6 C36 H36 127.1 . . ?
C38 C37 C39 122.1(6) . . ?
C38 C37 N6 118.5(6) . . ?
C39 C37 N6 119.2(6) . . ?
C37 C38 C39 118.8(7) . 2 ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 2 . ?
C38 C39 C37 119.0(6) 2 . ?
C38 C39 H39 120.5 2 . ?
C37 C39 H39 120.5 . . ?
H10A O10 H10B 107.2 . . ?

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
C6 C1 C2 C3 0.7(9) . . . . ?
C7 C1 C2 C3 -178.0(6) . . . . ?
C1 C2 C3 C4 -0.8(10) . . . . ?
C1 C2 C3 O3 -176.2(5) . . . . ?
C8 O3 C3 C2 -143.2(6) . . . . ?
C8 O3 C3 C4 41.3(9) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
O3 C3 C4 C5 175.8(6) . . . . ?
C15 O4 C5 C6 17.4(9) . . . . ?
C15 O4 C5 C4 -165.7(6) . . . . ?
C3 C4 C5 C6 -0.2(10) . . . . ?
C3 C4 C5 O4 -177.3(6) . . . . ?
O4 C5 C6 C1 176.9(6) . . . . ?
C4 C5 C6 C1 0.2(9) . . . . ?
C2 C1 C6 C5 -0.4(9) . . . . ?
C7 C1 C6 C5 178.3(6) . . . . ?
C6 C1 C7 O2 -7.0(9) . . . . ?
C2 C1 C7 O2 171.7(6) . . . . ?
C6 C1 C7 O1 171.5(6) . . . . ?
C2 C1 C7 O1 -9.9(9) . . . . ?
C3 O3 C8 C13 -146.7(6) . . . . ?
C3 O3 C8 C9 36.4(9) . . . . ?
C13 C8 C9 C10 -3.6(10) . . . . ?
O3 C8 C9 C10 173.1(6) . . . . ?
C8 C9 C10 C11 2.4(9) . . . . ?
C8 C9 C10 C14 -177.6(6) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C14 C10 C11 C12 179.8(6) . . . . ?
C10 C11 C12 C13 -0.7(11) . . . . ?
O3 C8 C13 C12 -174.2(6) . . . . ?
C9 C8 C13 C12 2.7(10) . . . . ?
C11 C12 C13 C8 -0.5(11) . . . . ?
Co1 O5 C14 O6 1.6(12) . . . . ?
Co1 O5 C14 C10 179.2(5) . . . . ?
Co1 O6 C14 O5 -61.4(9) 2_666 . . . ?
Co1 O6 C14 C10 121.1(5) 2_666 . . . ?
C11 C10 C14 O5 161.9(6) . . . . ?
C9 C10 C14 O5 -18.1(8) . . . . ?
C11 C10 C14 O6 -20.3(9) . . . . ?
C9 C10 C14 O6 159.7(6) . . . . ?
C5 O4 C15 C16 78.0(8) . . . . ?
C5 O4 C15 C20 -106.8(8) . . . . ?
C20 C15 C16 C17 0.2(11) . . . . ?
O4 C15 C16 C17 175.2(7) . . . . ?
C15 C16 C17 C18 -1.2(12) . . . . ?
C15 C16 C17 C21 -179.8(7) . . . . ?
C16 C17 C18 C19 1.8(15) . . . . ?
C21 C17 C18 C19 -179.7(9) . . . . ?
C17 C18 C19 C20 -1.2(17) . . . . ?
C16 C15 C20 C19 0.4(13) . . . . ?
O4 C15 C20 C19 -174.7(8) . . . . ?
C18 C19 C20 C15 0.1(16) . . . . ?
C16 C17 C21 O8 -175.4(9) . . . . ?
C18 C17 C21 O8 6.1(15) . . . . ?
C16 C17 C21 O7 5.3(12) . . . . ?
C18 C17 C21 O7 -173.2(9) . . . . ?
C23 N1 C22 N2 -1.3(7) . . . . ?
Co1 N1 C22 N2 -173.1(4) . . . . ?
C24 N2 C22 N1 1.4(7) . . . . ?
C25 N2 C22 N1 -178.7(6) . . . . ?
C22 N1 C23 C24 0.6(8) . . . . ?
Co1 N1 C23 C24 173.0(5) . . . . ?
N1 C23 C24 N2 0.2(8) . . . . ?
C22 N2 C24 C23 -0.9(8) . . . . ?
C25 N2 C24 C23 179.2(6) . . . . ?
C22 N2 C25 C30 -28.1(10) . . . . ?
C24 N2 C25 C30 151.8(7) . . . . ?
C22 N2 C25 C26 150.3(6) . . . . ?
C24 N2 C25 C26 -29.9(10) . . . . ?
C30 C25 C26 C27 0.8(10) . . . . ?
N2 C25 C26 C27 -177.5(6) . . . . ?
C25 C26 C27 C28 -0.2(10) . . . . ?
C26 C27 C28 C29 -0.1(10) . . . . ?
C26 C27 C28 N3 179.7(6) . . . . ?
C33 N3 C28 C27 21.0(10) 1_545 . . . ?
C31 N3 C28 C27 -156.9(8) . . . . ?
C33 N3 C28 C29 -159.1(7) 1_545 . . . ?
C31 N3 C28 C29 23.0(11) . . . . ?
C27 C28 C29 C30 -0.2(11) . . . . ?
N3 C28 C29 C30 179.9(7) . . . . ?
C26 C25 C30 C29 -1.2(11) . . . . ?
N2 C25 C30 C29 177.2(7) . . . . ?
C28 C29 C30 C25 0.9(12) . . . . ?
C33 N3 C31 C32 0.9(10) 1_545 . . 1_545 ?
C28 N3 C31 C32 179.2(8) . . . 1_545 ?
C33 N4 C32 C31 -2.4(11) . . . 1_565 ?
Co1 N4 C32 C31 178.7(7) . . . 1_565 ?
C32 N4 C33 N3 3.0(9) . . . 1_565 ?
Co1 N4 C33 N3 -178.0(4) . . . 1_565 ?
C35 N5 C34 N6 0.1(8) . . . . ?
Co1 N5 C34 N6 174.7(4) . . . . ?
C36 N6 C34 N5 -1.0(9) . . . . ?
C37 N6 C34 N5 -179.6(6) . . . . ?
C34 N5 C35 C36 0.9(9) . . . . ?
Co1 N5 C35 C36 -173.2(5) . . . . ?
N5 C35 C36 N6 -1.5(9) . . . . ?
C34 N6 C36 C35 1.5(9) . . . . ?
C37 N6 C36 C35 180.0(7) . . . . ?
C34 N6 C37 C38 -42.8(10) . . . . ?
C36 N6 C37 C38 139.0(8) . . . . ?
C34 N6 C37 C39 133.0(8) . . . . ?
C36 N6 C37 C39 -45.2(11) . . . . ?
C39 C37 C38 C39 1.5(12) . . . 2 ?
N6 C37 C38 C39 177.2(6) . . . 2 ?
C38 C37 C39 C38 -1.5(12) . . . 2 ?
N6 C37 C39 C38 -177.2(6) . . . 2 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O10 0.82 2.05 2.773(8) 146.5 1_455
O7 H7 O10 0.82 1.76 2.540(8) 159.4 .
O9 H9A O1 0.82 2.02 2.782(7) 154.7 1_655
C22 H22 O1 0.93 2.45 3.359(8) 167.0 1_655
C23 H23 O5 0.93 2.56 3.020(8) 111.2 .
C39 H39 O2 0.93 2.58 3.290(8) 133.4 .
O10 H10A O2 0.82 2.21 2.748(8) 123.8 2

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.089



####################################################################### 
# 
# 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_cd+z19-2_pl
_database_code_depnum_ccdc_archive 'CCDC 1911558'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;Shan Xi University
China
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H22 Cd N4 O8'
_chemical_formula_weight         714.94

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'

_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                   10.450(2)
_cell_length_b                   12.239(3)
_cell_length_c                   12.888(3)
_cell_angle_alpha                111.600(8)
_cell_angle_beta                 107.093(8)
_cell_angle_gamma                97.355(9)
_cell_volume                     1412.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      35.67

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   0.6942
_exptl_transmission_factor_max   0.7471
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.837
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54105
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.038
_diffrn_reflns_theta_max         36.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13659
_reflns_number_gt                9954
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+0.0461P] 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         13659
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.97233(2) 0.36249(2) 1.36129(2) 0.02750(4) Uani 1 1 d . . . . .
C1 C 0.89159(14) 0.12170(12) 1.18981(12) 0.0271(2) Uani 1 1 d . . . . .
C2 C 0.86874(13) -0.00697(12) 1.10167(11) 0.0257(2) Uani 1 1 d . . . . .
C3 C 0.73948(14) -0.07507(13) 1.01209(12) 0.0295(3) Uani 1 1 d . . . . .
H3 H 0.6627 -0.0436 1.0078 0.035 Uiso 1 1 calc R U . . .
C4 C 0.72755(13) -0.19044(14) 0.92967(11) 0.0315(3) Uani 1 1 d . . . . .
C5 C 0.83810(15) -0.24159(14) 0.93363(12) 0.0333(3) Uani 1 1 d . . . . .
H5 H 0.8277 -0.3192 0.8768 0.040 Uiso 1 1 calc R U . . .
C6 C 0.96548(14) -0.17323(13) 1.02539(12) 0.0305(3) Uani 1 1 d . . . . .
C7 C 0.98179(13) -0.05645(12) 1.10833(12) 0.0281(3) Uani 1 1 d . . . . .
H7 H 1.0681 -0.0113 1.1683 0.034 Uiso 1 1 calc R U . . .
C8 C 1.18476(16) -0.18286(14) 1.13548(15) 0.0366(3) Uani 1 1 d . . . . .
C9 C 1.1694(2) -0.20788(19) 1.2282(2) 0.0522(5) Uani 1 1 d . . . . .
H9 H 1.0833 -0.2493 1.2199 0.063 Uiso 1 1 calc R U . . .
C10 C 1.2825(2) -0.1710(2) 1.3326(2) 0.0615(5) Uani 1 1 d . . . . .
H10 H 1.2729 -0.1874 1.3953 0.074 Uiso 1 1 calc R U . . .
C11 C 1.4099(2) -0.1099(2) 1.34433(17) 0.0506(4) Uani 1 1 d . . . . .
H11 H 1.4869 -0.0878 1.4138 0.061 Uiso 1 1 calc R U . . .
C12 C 1.42400(15) -0.08117(14) 1.25330(14) 0.0357(3) Uani 1 1 d . . . . .
C13 C 1.31012(15) -0.11844(13) 1.14717(14) 0.0328(3) Uani 1 1 d . . . . .
H13 H 1.3187 -0.1001 1.0852 0.039 Uiso 1 1 calc R U . . .
C14 C 1.56183(17) -0.00920(16) 1.27101(17) 0.0425(4) Uani 1 1 d . . . . .
C15 C 0.55712(13) -0.27750(12) 0.72945(11) 0.0271(3) Uani 1 1 d . . . . .
C16 C 0.42069(13) -0.34434(12) 0.65807(11) 0.0263(2) Uani 1 1 d . . . . .
H16 H 0.3630 -0.3714 0.6915 0.032 Uiso 1 1 calc R U . . .
C17 C 0.37041(13) -0.37077(13) 0.53705(12) 0.0281(3) Uani 1 1 d . . . . .
C18 C 0.22662(14) -0.45171(13) 0.45910(12) 0.0308(3) Uani 1 1 d . . . . .
C19 C 0.45598(17) -0.32606(19) 0.48931(14) 0.0472(4) Uani 1 1 d . . . . .
H19 H 0.4230 -0.3430 0.4082 0.057 Uiso 1 1 calc R U . . .
C20 C 0.59041(17) -0.2563(2) 0.56246(15) 0.0513(5) Uani 1 1 d . . . . .
H20 H 0.6460 -0.2242 0.5304 0.062 Uiso 1 1 calc R U . . .
C21 C 0.64379(15) -0.23329(16) 0.68293(14) 0.0385(3) Uani 1 1 d . . . . .
H21 H 0.7355 -0.1893 0.7310 0.046 Uiso 1 1 calc R U . . .
C22 C 0.92397(17) 0.50189(16) 1.18151(15) 0.0401(4) Uani 1 1 d . . . . .
H22 H 1.0135 0.5532 1.2244 0.048 Uiso 1 1 calc R U . . .
C23 C 0.83216(17) 0.50205(16) 1.08238(15) 0.0404(4) Uani 1 1 d . . . . .
H23 H 0.8465 0.5525 1.0454 0.049 Uiso 1 1 calc R U . . .
C24 C 0.73953(15) 0.36269(13) 1.12634(11) 0.0286(3) Uani 1 1 d . . . . .
H24 H 0.6764 0.2992 1.1228 0.034 Uiso 1 1 calc R U . . .
C25 C 0.58593(14) 0.37938(12) 0.94786(11) 0.0265(2) Uani 1 1 d . . . . .
C26 C 0.46970(16) 0.30125(15) 0.93641(13) 0.0357(3) Uani 1 1 d . . . . .
H26 H 0.4743 0.2715 0.9939 0.043 Uiso 1 1 calc R U . . .
C27 C 0.34599(16) 0.26666(15) 0.83981(14) 0.0361(3) Uani 1 1 d . . . . .
H27 H 0.2683 0.2134 0.8323 0.043 Uiso 1 1 calc R U . . .
C28 C 0.33844(14) 0.31155(13) 0.75479(11) 0.0283(3) Uani 1 1 d . . . . .
C29 C 0.45457(17) 0.39176(16) 0.76774(13) 0.0373(3) Uani 1 1 d . . . . .
H29 H 0.4494 0.4233 0.7115 0.045 Uiso 1 1 calc R U . . .
C30 C 0.57821(16) 0.42541(15) 0.86368(13) 0.0364(3) Uani 1 1 d . . . . .
H30 H 0.6559 0.4789 0.8715 0.044 Uiso 1 1 calc R U . . .
C31 C 0.17363(16) 0.34098(14) 0.59172(13) 0.0348(3) Uani 1 1 d . . . . .
H31 H 0.2279 0.4161 0.6080 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1036(2) 0.17353(19) 0.6057(2) 0.0646(7) Uani 1 1 d . . . . .
H32 H 0.0980 0.1111 0.6303 0.077 Uiso 1 1 calc R U . . .
C33 C 0.0060(2) 0.18186(19) 0.51408(19) 0.0618(6) Uani 1 1 d . . . . .
H33 H -0.0790 0.1246 0.4648 0.074 Uiso 1 1 calc R U . . .
N1 N 0.86542(13) 0.41488(11) 1.20914(10) 0.0308(2) Uani 1 1 d . . . . .
N2 N 0.71332(12) 0.41271(11) 1.04710(10) 0.0277(2) Uani 1 1 d . . . . .
N3 N 0.21183(13) 0.27568(12) 0.65439(11) 0.0327(3) Uani 1 1 d . . . . .
N4 N 0.05118(14) 0.28645(12) 0.50503(11) 0.0371(3) Uani 1 1 d . . . . .
O1 O 0.79065(12) 0.15822(10) 1.21302(12) 0.0407(3) Uani 1 1 d . . . . .
O2 O 1.01193(10) 0.19030(9) 1.23914(9) 0.0353(2) Uani 1 1 d . . . . .
O3 O 0.59490(11) -0.26016(12) 0.84721(9) 0.0436(3) Uani 1 1 d . . . . .
O4 O 0.14239(10) -0.46439(10) 0.51095(10) 0.0336(2) Uani 1 1 d . . . . .
O5 O 0.19521(13) -0.50869(14) 0.35014(10) 0.0559(4) Uani 1 1 d . . . . .
O6 O 1.07366(12) -0.22675(11) 1.02634(11) 0.0459(3) Uani 1 1 d . . . . .
O7 O 1.55774(12) 0.02159(13) 1.18363(13) 0.0494(3) Uani 1 1 d . . . . .
H7A H 1.6352 0.0612 1.1975 0.074 Uiso 1 1 calc R U . . .
O8 O 1.66624(15) 0.01517(17) 1.35700(15) 0.0746(5) Uani 1 1 d . . . . .


_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 O2 2.2923(11) . ?
Cd1 N1 2.3079(12) . ?
Cd1 O4 2.3195(11) 1_666 ?
Cd1 N4 2.3548(13) 1_656 ?
Cd1 O4 2.3947(12) 2_657 ?
Cd1 O1 2.5770(13) . ?
C1 O2 1.2479(16) . ?
C1 O1 1.2687(18) . ?
C1 C2 1.5015(19) . ?
C2 C7 1.3899(19) . ?
C2 C3 1.3924(17) . ?
C3 C4 1.382(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(2) . ?
C4 O3 1.3938(15) . ?
C5 C6 1.3897(19) . ?
C5 H5 0.9300 . ?
C6 O6 1.3765(18) . ?
C6 C7 1.3857(19) . ?
C7 H7 0.9300 . ?
C8 C13 1.376(2) . ?
C8 C9 1.384(3) . ?
C8 O6 1.3924(19) . ?
C9 C10 1.376(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(2) . ?
C12 C14 1.495(2) . ?
C13 H13 0.9300 . ?
C14 O8 1.213(2) . ?
C14 O7 1.304(2) . ?
C15 O3 1.3760(16) . ?
C15 C21 1.380(2) . ?
C15 C16 1.3872(17) . ?
C16 C17 1.3845(18) . ?
C16 H16 0.9300 . ?
C17 C19 1.387(2) . ?
C17 C18 1.4991(18) . ?
C18 O5 1.2311(18) . ?
C18 O4 1.2777(19) . ?
C19 C20 1.383(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.354(2) . ?
C22 N1 1.370(2) . ?
C22 H22 0.9300 . ?
C23 N2 1.378(2) . ?
C23 H23 0.9300 . ?
C24 N1 1.3172(17) . ?
C24 N2 1.3534(17) . ?
C24 H24 0.9300 . ?
C25 C30 1.3824(19) . ?
C25 C26 1.380(2) . ?
C25 N2 1.4318(17) . ?
C26 C27 1.388(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.3828(19) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(2) . ?
C28 N3 1.4297(17) . ?
C29 C30 1.385(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 N4 1.3126(19) . ?
C31 N3 1.3483(19) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(2) . ?
C32 N3 1.371(2) . ?
C32 H32 0.9300 . ?
C33 N4 1.365(2) . ?
C33 H33 0.9300 . ?
N4 Cd1 2.3547(13) 1_454 ?
O4 Cd1 2.3195(11) 1_444 ?
O4 Cd1 2.3947(12) 2_657 ?
O7 H7A 0.8200 . ?

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
O2 Cd1 N1 95.32(5) . . ?
O2 Cd1 O4 125.50(4) . 1_666 ?
N1 Cd1 O4 106.50(4) . 1_666 ?
O2 Cd1 N4 82.43(5) . 1_656 ?
N1 Cd1 N4 171.63(4) . 1_656 ?
O4 Cd1 N4 81.21(5) 1_666 1_656 ?
O2 Cd1 O4 152.31(4) . 2_657 ?
N1 Cd1 O4 94.69(4) . 2_657 ?
O4 Cd1 O4 75.62(4) 1_666 2_657 ?
N4 Cd1 O4 83.95(5) 1_656 2_657 ?
O2 Cd1 O1 53.25(4) . . ?
N1 Cd1 O1 80.44(5) . . ?
O4 Cd1 O1 173.02(4) 1_666 . ?
N4 Cd1 O1 91.83(5) 1_656 . ?
O4 Cd1 O1 103.40(4) 2_657 . ?
O2 C1 O1 121.63(13) . . ?
O2 C1 C2 118.05(12) . . ?
O1 C1 C2 120.32(12) . . ?
C7 C2 C3 119.90(13) . . ?
C7 C2 C1 118.34(11) . . ?
C3 C2 C1 121.72(12) . . ?
C4 C3 C2 118.70(13) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 122.66(12) . . ?
C5 C4 O3 119.73(14) . . ?
C3 C4 O3 117.33(14) . . ?
C4 C5 C6 117.74(13) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
O6 C6 C7 122.59(12) . . ?
O6 C6 C5 116.23(13) . . ?
C7 C6 C5 121.15(13) . . ?
C6 C7 C2 119.82(12) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C13 C8 C9 121.20(16) . . ?
C13 C8 O6 118.64(15) . . ?
C9 C8 O6 120.13(16) . . ?
C10 C9 C8 119.52(18) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.02(19) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.37(17) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 119.90(15) . . ?
C11 C12 C14 119.22(15) . . ?
C13 C12 C14 120.88(15) . . ?
C8 C13 C12 118.92(15) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O8 C14 O7 124.18(17) . . ?
O8 C14 C12 122.81(18) . . ?
O7 C14 C12 113.00(14) . . ?
O3 C15 C21 124.63(12) . . ?
O3 C15 C16 114.15(12) . . ?
C21 C15 C16 121.22(12) . . ?
C17 C16 C15 119.97(12) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C19 119.40(12) . . ?
C16 C17 C18 119.29(13) . . ?
C19 C17 C18 121.26(13) . . ?
O5 C18 O4 122.02(13) . . ?
O5 C18 C17 120.32(14) . . ?
O4 C18 C17 117.52(12) . . ?
C20 C19 C17 119.94(14) . . ?
C20 C19 H19 120.0 . . ?
C17 C19 H19 120.0 . . ?
C19 C20 C21 121.17(15) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C15 C21 C20 118.22(13) . . ?
C15 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C23 C22 N1 109.89(14) . . ?
C23 C22 H22 125.1 . . ?
N1 C22 H22 125.1 . . ?
C22 C23 N2 106.43(14) . . ?
C22 C23 H23 126.8 . . ?
N2 C23 H23 126.8 . . ?
N1 C24 N2 111.71(13) . . ?
N1 C24 H24 124.1 . . ?
N2 C24 H24 124.1 . . ?
C30 C25 C26 119.69(12) . . ?
C30 C25 N2 120.49(13) . . ?
C26 C25 N2 119.82(12) . . ?
C25 C26 C27 120.52(13) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.88(14) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.46(13) . . ?
C27 C28 N3 120.32(14) . . ?
C29 C28 N3 120.22(12) . . ?
C28 C29 C30 120.57(13) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 119.87(15) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
N4 C31 N3 112.32(14) . . ?
N4 C31 H31 123.8 . . ?
N3 C31 H31 123.8 . . ?
C33 C32 N3 106.12(17) . . ?
C33 C32 H32 126.9 . . ?
N3 C32 H32 126.9 . . ?
C32 C33 N4 110.09(16) . . ?
C32 C33 H33 125.0 . . ?
N4 C33 H33 125.0 . . ?
C24 N1 C22 105.66(12) . . ?
C24 N1 Cd1 127.52(10) . . ?
C22 N1 Cd1 126.68(10) . . ?
C24 N2 C23 106.31(12) . . ?
C24 N2 C25 126.16(12) . . ?
C23 N2 C25 127.53(12) . . ?
C31 N3 C32 106.27(13) . . ?
C31 N3 C28 125.51(13) . . ?
C32 N3 C28 128.16(13) . . ?
C31 N4 C33 105.17(13) . . ?
C31 N4 Cd1 120.00(11) . 1_454 ?
C33 N4 Cd1 134.16(11) . 1_454 ?
C1 O1 Cd1 85.63(8) . . ?
C1 O2 Cd1 99.47(9) . . ?
C15 O3 C4 120.01(11) . . ?
C18 O4 Cd1 101.51(9) . 1_444 ?
C18 O4 Cd1 145.69(10) . 2_657 ?
Cd1 O4 Cd1 104.38(4) 1_444 2_657 ?
C6 O6 C8 116.75(11) . . ?
C14 O7 H7A 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
O2 C1 C2 C7 21.63(19) . . . . ?
O1 C1 C2 C7 -158.06(14) . . . . ?
O2 C1 C2 C3 -156.08(13) . . . . ?
O1 C1 C2 C3 24.2(2) . . . . ?
C7 C2 C3 C4 -1.4(2) . . . . ?
C1 C2 C3 C4 176.31(13) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C2 C3 C4 O3 174.89(12) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
O3 C4 C5 C6 -173.28(13) . . . . ?
C4 C5 C6 O6 -179.70(14) . . . . ?
C4 C5 C6 C7 -1.6(2) . . . . ?
O6 C6 C7 C2 179.21(14) . . . . ?
C5 C6 C7 C2 1.2(2) . . . . ?
C3 C2 C7 C6 0.3(2) . . . . ?
C1 C2 C7 C6 -177.46(13) . . . . ?
C13 C8 C9 C10 -2.0(3) . . . . ?
O6 C8 C9 C10 175.64(18) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 2.4(3) . . . . ?
C10 C11 C12 C13 -2.6(3) . . . . ?
C10 C11 C12 C14 176.89(19) . . . . ?
C9 C8 C13 C12 1.9(2) . . . . ?
O6 C8 C13 C12 -175.85(13) . . . . ?
C11 C12 C13 C8 0.4(2) . . . . ?
C14 C12 C13 C8 -179.00(14) . . . . ?
C11 C12 C14 O8 7.6(3) . . . . ?
C13 C12 C14 O8 -172.96(18) . . . . ?
C11 C12 C14 O7 -173.79(17) . . . . ?
C13 C12 C14 O7 5.7(2) . . . . ?
O3 C15 C16 C17 -178.48(14) . . . . ?
C21 C15 C16 C17 1.9(2) . . . . ?
C15 C16 C17 C19 -2.4(2) . . . . ?
C15 C16 C17 C18 174.98(13) . . . . ?
C16 C17 C18 O5 -155.97(16) . . . . ?
C19 C17 C18 O5 21.3(2) . . . . ?
C16 C17 C18 O4 19.9(2) . . . . ?
C19 C17 C18 O4 -162.80(15) . . . . ?
C16 C17 C19 C20 0.3(3) . . . . ?
C18 C17 C19 C20 -176.98(18) . . . . ?
C17 C19 C20 C21 2.3(3) . . . . ?
O3 C15 C21 C20 -178.90(17) . . . . ?
C16 C15 C21 C20 0.7(3) . . . . ?
C19 C20 C21 C15 -2.8(3) . . . . ?
N1 C22 C23 N2 -0.1(2) . . . . ?
C30 C25 C26 C27 1.3(2) . . . . ?
N2 C25 C26 C27 -179.06(14) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C26 C27 C28 C29 -0.6(2) . . . . ?
C26 C27 C28 N3 179.46(15) . . . . ?
C27 C28 C29 C30 1.1(2) . . . . ?
N3 C28 C29 C30 -178.95(15) . . . . ?
C26 C25 C30 C29 -0.8(2) . . . . ?
N2 C25 C30 C29 179.58(14) . . . . ?
C28 C29 C30 C25 -0.4(3) . . . . ?
N3 C32 C33 N4 0.0(3) . . . . ?
N2 C24 N1 C22 -0.65(17) . . . . ?
N2 C24 N1 Cd1 -176.59(9) . . . . ?
C23 C22 N1 C24 0.5(2) . . . . ?
C23 C22 N1 Cd1 176.44(12) . . . . ?
N1 C24 N2 C23 0.60(18) . . . . ?
N1 C24 N2 C25 -178.58(13) . . . . ?
C22 C23 N2 C24 -0.29(19) . . . . ?
C22 C23 N2 C25 178.87(14) . . . . ?
C30 C25 N2 C24 -171.00(14) . . . . ?
C26 C25 N2 C24 9.4(2) . . . . ?
C30 C25 N2 C23 10.0(2) . . . . ?
C26 C25 N2 C23 -169.65(17) . . . . ?
N4 C31 N3 C32 -1.7(2) . . . . ?
N4 C31 N3 C28 -179.19(14) . . . . ?
C33 C32 N3 C31 1.0(3) . . . . ?
C33 C32 N3 C28 178.38(18) . . . . ?
C27 C28 N3 C31 154.60(16) . . . . ?
C29 C28 N3 C31 -25.3(2) . . . . ?
C27 C28 N3 C32 -22.3(3) . . . . ?
C29 C28 N3 C32 157.8(2) . . . . ?
N3 C31 N4 C33 1.7(2) . . . . ?
N3 C31 N4 Cd1 -170.23(10) . . . 1_454 ?
C32 C33 N4 C31 -1.0(3) . . . . ?
C32 C33 N4 Cd1 169.24(16) . . . 1_454 ?
O2 C1 O1 Cd1 -1.23(14) . . . . ?
C2 C1 O1 Cd1 178.44(12) . . . . ?
O1 C1 O2 Cd1 1.40(16) . . . . ?
C2 C1 O2 Cd1 -178.28(10) . . . . ?
C21 C15 O3 C4 2.2(2) . . . . ?
C16 C15 O3 C4 -177.49(14) . . . . ?
C5 C4 O3 C15 -80.10(19) . . . . ?
C3 C4 O3 C15 105.81(16) . . . . ?
O5 C18 O4 Cd1 12.78(17) . . . 1_444 ?
C17 C18 O4 Cd1 -163.02(10) . . . 1_444 ?
O5 C18 O4 Cd1 -125.62(16) . . . 2_657 ?
C17 C18 O4 Cd1 58.6(2) . . . 2_657 ?
C7 C6 O6 C8 24.0(2) . . . . ?
C5 C6 O6 C8 -157.92(14) . . . . ?
C13 C8 O6 C6 -111.00(16) . . . . ?
C9 C8 O6 C6 71.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 O2 0.93 2.56 3.3513(19) 143.8 2_757
C22 H22 O5 0.93 2.50 3.075(2) 119.9 1_666
C24 H24 O1 0.93 2.64 3.1379(19) 114.5 .
C26 H26 O3 0.93 2.41 3.2462(19) 150.1 2_657
C31 H31 O4 0.93 2.35 2.948(2) 121.7 1_565
C33 H33 O8 0.93 2.52 3.428(2) 164.9 1_354
O7 H7A O1 0.82 1.80 2.6102(17) 170.9 1_655

_refine_diff_density_max         1.144
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_yd364cd-15_sq
_database_code_depnum_ccdc_archive 'CCDC 1911559'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;Shan Xi University
China
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C66 H42 Cd3 N4 O18 [+ solvent = 2(C3 H7 N O), 1.5(H2 O)]'
_chemical_formula_sum            'C72 H54 Cd3 N6 O21'
_chemical_formula_weight         1676.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   28.6699(12)
_cell_length_b                   16.1434(7)
_cell_length_c                   20.2020(15)
_cell_angle_alpha                90
_cell_angle_beta                 133.6936(9)
_cell_angle_gamma                90
_cell_volume                     6760.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9513
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      24.91

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   0.6698
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.018
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24042
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.843
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5948
_reflns_number_gt                4591
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+7.8121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5948
_refine_ls_number_parameters     412
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.24246(13) 0.1204(2) 0.35585(18) 0.0735(9) Uani 1 1 d . . . . .
O3 O 0.18457(14) 0.21555(18) 0.35138(18) 0.0656(8) Uani 1 1 d . . . . .
C14 C 0.19344(17) 0.1639(2) 0.3157(2) 0.0432(8) Uani 1 1 d . . . . .
Cd2 Cd 0.2500 -0.2500 0.0000 0.04827(12) Uani 1 2 d S . P . .
O5 O 0.35691(14) 0.19950(15) 0.40329(17) 0.0582(7) Uani 1 1 d . . . . .
C21 C 0.35544(15) 0.2764(2) 0.3968(2) 0.0369(7) Uani 1 1 d . . . . .
Cd1 Cd 0.34704(2) -0.11643(2) -0.01544(2) 0.03886(9) Uani 1 1 d . . . . .
O1 O 0.25253(17) -0.11952(15) 0.0367(2) 0.0768(9) Uani 1 1 d . . . . .
O2 O 0.32609(13) -0.04436(17) 0.05621(18) 0.0601(7) Uani 1 1 d . . . . .
O6 O 0.36168(12) 0.32629(15) 0.45046(17) 0.0512(6) Uani 1 1 d . . . . .
O7 O 0.11381(13) 0.0811(2) 0.01702(19) 0.0729(9) Uani 1 1 d . . . . .
O8 O 0.28776(16) 0.24474(14) 0.09831(18) 0.0658(8) Uani 1 1 d . . . . .
O9 O 0.35311(12) -0.24300(13) 0.04696(16) 0.0457(6) Uani 1 1 d D . . . .
H9A H 0.3608 -0.2825 0.0284 0.069 Uiso 1 1 d R U . . .
H9B H 0.3471 -0.2571 0.0838 0.069 Uiso 1 1 d DR U . . .
N1 N 0.36235(14) 0.00622(18) -0.0590(2) 0.0488(7) Uani 1 1 d . . . . .
N2 N 0.45765(14) -0.08638(18) 0.09223(19) 0.0442(7) Uani 1 1 d . . . . .
C1 C 0.17350(18) 0.0885(2) 0.0451(2) 0.0496(9) Uani 1 1 d . . . . .
C2 C 0.2023(2) 0.1652(2) 0.0641(2) 0.0527(10) Uani 1 1 d . . . . .
H2 H 0.1843 0.2129 0.0645 0.063 Uiso 1 1 calc R U . . .
C3 C 0.25821(19) 0.1690(2) 0.0824(2) 0.0462(9) Uani 1 1 d . . . . .
C4 C 0.28460(18) 0.0996(2) 0.0793(2) 0.0444(9) Uani 1 1 d . . . . .
H4 H 0.3219 0.1037 0.0905 0.053 Uiso 1 1 calc R U . . .
C5 C 0.25469(17) 0.0231(2) 0.0592(2) 0.0393(8) Uani 1 1 d . . . . .
C6 C 0.19960(17) 0.0179(2) 0.0439(2) 0.0438(8) Uani 1 1 d . . . . .
H6 H 0.1804 -0.0332 0.0327 0.053 Uiso 1 1 calc R U . . .
C7 C 0.28009(19) -0.0535(2) 0.0497(2) 0.0454(9) Uani 1 1 d . . . . .
C8 C 0.10435(17) 0.1092(2) 0.0713(2) 0.0470(9) Uani 1 1 d . . . . .
C9 C 0.15406(16) 0.1229(2) 0.1646(2) 0.0418(8) Uani 1 1 d . . . . .
H9 H 0.1967 0.1146 0.1937 0.050 Uiso 1 1 calc R U . . .
C10 C 0.13967(16) 0.1492(2) 0.2141(2) 0.0407(8) Uani 1 1 d . . . . .
C11 C 0.07571(17) 0.1607(2) 0.1700(3) 0.0509(9) Uani 1 1 d . . . . .
H11 H 0.0658 0.1797 0.2026 0.061 Uiso 1 1 calc R U . . .
C12 C 0.02689(18) 0.1438(3) 0.0776(3) 0.0600(11) Uani 1 1 d . . . . .
H12 H -0.0159 0.1498 0.0487 0.072 Uiso 1 1 calc R U . . .
C13 C 0.04093(18) 0.1181(2) 0.0280(3) 0.0588(11) Uani 1 1 d . . . . .
H13 H 0.0078 0.1069 -0.0342 0.071 Uiso 1 1 calc R U . . .
C15 C 0.31168(18) 0.2912(2) 0.1736(2) 0.0435(8) Uani 1 1 d . . . . .
C16 C 0.32175(16) 0.26049(19) 0.2464(2) 0.0379(8) Uani 1 1 d . . . . .
H16 H 0.3119 0.2055 0.2461 0.046 Uiso 1 1 calc R U . . .
C17 C 0.34643(15) 0.31101(19) 0.3199(2) 0.0350(7) Uani 1 1 d . . . . .
C18 C 0.36117(17) 0.3928(2) 0.3196(2) 0.0440(8) Uani 1 1 d . . . . .
H18 H 0.3769 0.4277 0.3679 0.053 Uiso 1 1 calc R U . . .
C19 C 0.35257(19) 0.4221(2) 0.2479(3) 0.0531(10) Uani 1 1 d . . . . .
H19 H 0.3638 0.4765 0.2492 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3275(2) 0.3723(2) 0.1741(3) 0.0533(10) Uani 1 1 d . . . . .
H20 H 0.3214 0.3929 0.1256 0.064 Uiso 1 1 calc R U . . .
C22 C 0.3169(2) 0.0501(3) -0.1313(3) 0.0734(13) Uani 1 1 d . . . . .
H22 H 0.2748 0.0301 -0.1717 0.088 Uiso 1 1 calc R U . . .
C23 C 0.3291(3) 0.1260(3) -0.1503(4) 0.0893(17) Uani 1 1 d . . . . .
H23 H 0.2954 0.1563 -0.2018 0.107 Uiso 1 1 calc R U . . .
C24 C 0.3901(3) 0.1549(3) -0.0933(4) 0.0817(15) Uani 1 1 d . . . . .
H24 H 0.3988 0.2052 -0.1054 0.098 Uiso 1 1 calc R U . . .
C25 C 0.4403(2) 0.1091(2) -0.0160(3) 0.0559(10) Uani 1 1 d . . . . .
C26 C 0.42424(17) 0.0342(2) -0.0004(3) 0.0435(8) Uani 1 1 d . . . . .
C27 C 0.47392(17) -0.0150(2) 0.0778(2) 0.0424(8) Uani 1 1 d . . . . .
C28 C 0.5065(2) 0.1344(3) 0.0463(4) 0.0694(13) Uani 1 1 d . . . . .
H28 H 0.5173 0.1842 0.0365 0.083 Uiso 1 1 calc R U . . .
C29 C 0.5529(2) 0.0877(3) 0.1183(4) 0.0754(14) Uani 1 1 d . . . . .
H29 H 0.5955 0.1051 0.1571 0.090 Uiso 1 1 calc R U . . .
C30 C 0.53854(19) 0.0119(3) 0.1372(3) 0.0572(10) Uani 1 1 d . . . . .
C31 C 0.5859(2) -0.0391(3) 0.2110(3) 0.0808(15) Uani 1 1 d . . . . .
H31 H 0.6290 -0.0233 0.2514 0.097 Uiso 1 1 calc R U . . .
C32 C 0.5693(2) -0.1121(3) 0.2240(3) 0.0803(15) Uani 1 1 d . . . . .
H32 H 0.6007 -0.1468 0.2723 0.096 Uiso 1 1 calc R U . . .
C33 C 0.50460(19) -0.1334(3) 0.1636(3) 0.0610(11) Uani 1 1 d . . . . .
H33 H 0.4933 -0.1828 0.1732 0.073 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
O4 C14 1.245(4) . ?
O4 Cd1 2.232(3) 6_556 ?
O3 C14 1.238(4) . ?
O3 Cd2 2.250(3) 4 ?
C14 C10 1.508(5) . ?
Cd2 O1 2.218(2) 7_545 ?
Cd2 O1 2.218(2) . ?
Cd2 O3 2.250(3) 6 ?
Cd2 O3 2.250(3) 4_545 ?
Cd2 O9 2.403(2) . ?
Cd2 O9 2.403(2) 7_545 ?
Cd2 H9B 2.0293 . ?
O5 C21 1.246(4) . ?
O5 Cd1 2.284(2) 6_556 ?
C21 O6 1.260(4) . ?
C21 C17 1.495(4) . ?
Cd1 O4 2.232(3) 6 ?
Cd1 O2 2.239(3) . ?
Cd1 O5 2.284(2) 6 ?
Cd1 N1 2.329(3) . ?
Cd1 N2 2.344(3) . ?
Cd1 O9 2.343(2) . ?
O1 C7 1.242(4) . ?
O2 C7 1.241(4) . ?
O7 C8 1.375(4) . ?
O7 C1 1.387(4) . ?
O8 C15 1.381(4) . ?
O8 C3 1.393(4) . ?
O9 H9A 0.8432 . ?
O9 H9B 0.9009 . ?
N1 C22 1.305(5) . ?
N1 C26 1.361(4) . ?
N2 C33 1.336(5) . ?
N2 C27 1.349(4) . ?
C1 C6 1.373(5) . ?
C1 C2 1.387(5) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(5) . ?
C5 C7 1.513(5) . ?
C6 H6 0.9300 . ?
C8 C13 1.377(5) . ?
C8 C9 1.387(5) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(5) . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.380(5) . ?
C15 C20 1.384(5) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(4) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.400(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.350(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(5) . ?
C25 C28 1.432(6) . ?
C26 C27 1.430(5) . ?
C27 C30 1.411(5) . ?
C28 C29 1.334(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.423(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(6) . ?
C31 C32 1.363(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(6) . ?
C32 H32 0.9300 . ?
C33 H33 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
C14 O4 Cd1 141.1(3) . 6_556 ?
C14 O3 Cd2 128.8(2) . 4 ?
O4 C14 O3 126.4(4) . . ?
O4 C14 C10 115.5(3) . . ?
O3 C14 C10 118.1(3) . . ?
O1 Cd2 O1 180.0 7_545 . ?
O1 Cd2 O3 89.08(12) 7_545 6 ?
O1 Cd2 O3 90.92(12) . 6 ?
O1 Cd2 O3 90.92(12) 7_545 4_545 ?
O1 Cd2 O3 89.08(12) . 4_545 ?
O3 Cd2 O3 180.0 6 4_545 ?
O1 Cd2 O9 85.63(10) 7_545 . ?
O1 Cd2 O9 94.37(10) . . ?
O3 Cd2 O9 100.34(9) 6 . ?
O3 Cd2 O9 79.66(9) 4_545 . ?
O1 Cd2 O9 94.37(10) 7_545 7_545 ?
O1 Cd2 O9 85.63(10) . 7_545 ?
O3 Cd2 O9 79.66(9) 6 7_545 ?
O3 Cd2 O9 100.34(9) 4_545 7_545 ?
O9 Cd2 O9 180.0 . 7_545 ?
O1 Cd2 H9B 86.2 7_545 . ?
O1 Cd2 H9B 93.8 . . ?
O3 Cd2 H9B 121.7 6 . ?
O3 Cd2 H9B 58.3 4_545 . ?
O9 Cd2 H9B 21.4 . . ?
O9 Cd2 H9B 158.6 7_545 . ?
C21 O5 Cd1 130.5(2) . 6_556 ?
O5 C21 O6 124.9(3) . . ?
O5 C21 C17 116.8(3) . . ?
O6 C21 C17 118.3(3) . . ?
O4 Cd1 O2 91.36(11) 6 . ?
O4 Cd1 O5 83.08(11) 6 6 ?
O2 Cd1 O5 172.70(10) . 6 ?
O4 Cd1 N1 92.09(11) 6 . ?
O2 Cd1 N1 90.43(10) . . ?
O5 Cd1 N1 94.48(9) 6 . ?
O4 Cd1 N2 162.64(10) 6 . ?
O2 Cd1 N2 95.03(10) . . ?
O5 Cd1 N2 91.64(10) 6 . ?
N1 Cd1 N2 71.78(10) . . ?
O4 Cd1 O9 98.18(10) 6 . ?
O2 Cd1 O9 93.36(9) . . ?
O5 Cd1 O9 82.80(8) 6 . ?
N1 Cd1 O9 168.96(9) . . ?
N2 Cd1 O9 97.54(9) . . ?
C7 O1 Cd2 139.0(3) . . ?
C7 O2 Cd1 127.6(2) . . ?
C8 O7 C1 120.9(3) . . ?
C15 O8 C3 119.4(3) . . ?
Cd1 O9 Cd2 102.40(9) . . ?
Cd1 O9 H9A 111.4 . . ?
Cd2 O9 H9A 114.7 . . ?
Cd1 O9 H9B 132.8 . . ?
Cd2 O9 H9B 55.2 . . ?
H9A O9 H9B 115.8 . . ?
C22 N1 C26 119.2(3) . . ?
C22 N1 Cd1 125.5(3) . . ?
C26 N1 Cd1 115.2(2) . . ?
C33 N2 C27 118.5(3) . . ?
C33 N2 Cd1 126.4(3) . . ?
C27 N2 Cd1 115.1(2) . . ?
C6 C1 C2 121.2(4) . . ?
C6 C1 O7 117.0(3) . . ?
C2 C1 O7 121.4(4) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 O8 120.7(3) . . ?
C4 C3 O8 117.3(4) . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C7 119.8(3) . . ?
C4 C5 C7 120.5(3) . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O2 C7 O1 126.8(4) . . ?
O2 C7 C5 117.3(3) . . ?
O1 C7 C5 115.9(3) . . ?
O7 C8 C13 115.5(3) . . ?
O7 C8 C9 123.6(3) . . ?
C13 C8 C9 120.8(4) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 C14 119.8(3) . . ?
C11 C10 C14 120.4(3) . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
C16 C15 O8 124.0(3) . . ?
C16 C15 C20 120.4(3) . . ?
O8 C15 C20 115.6(3) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 C21 121.7(3) . . ?
C16 C17 C21 119.2(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 118.9(3) . . ?
C19 C20 H20 120.6 . . ?
C15 C20 H20 120.6 . . ?
N1 C22 C23 122.4(4) . . ?
N1 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 117.5(4) . . ?
C24 C25 C28 123.3(4) . . ?
C26 C25 C28 119.2(4) . . ?
N1 C26 C25 121.5(3) . . ?
N1 C26 C27 118.8(3) . . ?
C25 C26 C27 119.7(3) . . ?
N2 C27 C30 121.8(3) . . ?
N2 C27 C26 119.0(3) . . ?
C30 C27 C26 119.3(3) . . ?
C29 C28 C25 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C25 C28 H28 119.5 . . ?
C28 C29 C30 121.5(4) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C27 117.6(4) . . ?
C31 C30 C29 123.0(4) . . ?
C27 C30 C29 119.3(4) . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
N2 C33 C32 123.2(4) . . ?
N2 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O4 C14 O3 -21.6(7) 6_556 . . . ?
Cd1 O4 C14 C10 160.3(3) 6_556 . . . ?
Cd2 O3 C14 O4 -1.6(6) 4 . . . ?
Cd2 O3 C14 C10 176.5(2) 4 . . . ?
Cd1 O5 C21 O6 16.1(5) 6_556 . . . ?
Cd1 O5 C21 C17 -164.7(2) 6_556 . . . ?
C8 O7 C1 C6 127.4(4) . . . . ?
C8 O7 C1 C2 -59.2(5) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
O7 C1 C2 C3 -173.4(3) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C1 C2 C3 O8 177.4(3) . . . . ?
C15 O8 C3 C2 63.7(5) . . . . ?
C15 O8 C3 C4 -120.7(4) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
O8 C3 C4 C5 -177.0(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C3 C4 C5 C7 176.3(3) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
O7 C1 C6 C5 171.4(3) . . . . ?
C4 C5 C6 C1 2.5(5) . . . . ?
C7 C5 C6 C1 -174.7(3) . . . . ?
Cd1 O2 C7 O1 32.9(6) . . . . ?
Cd1 O2 C7 C5 -147.6(2) . . . . ?
Cd2 O1 C7 O2 -10.1(7) . . . . ?
Cd2 O1 C7 C5 170.4(3) . . . . ?
C6 C5 C7 O2 173.8(3) . . . . ?
C4 C5 C7 O2 -3.3(5) . . . . ?
C6 C5 C7 O1 -6.7(5) . . . . ?
C4 C5 C7 O1 176.2(3) . . . . ?
C1 O7 C8 C13 164.1(4) . . . . ?
C1 O7 C8 C9 -20.0(6) . . . . ?
O7 C8 C9 C10 -178.3(3) . . . . ?
C13 C8 C9 C10 -2.6(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C8 C9 C10 C14 179.8(3) . . . . ?
O4 C14 C10 C9 -29.7(5) . . . . ?
O3 C14 C10 C9 151.9(3) . . . . ?
O4 C14 C10 C11 149.4(4) . . . . ?
O3 C14 C10 C11 -28.9(5) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C14 C10 C11 C12 -177.4(3) . . . . ?
C10 C11 C12 C13 -2.1(6) . . . . ?
C11 C12 C13 C8 0.1(6) . . . . ?
O7 C8 C13 C12 178.2(4) . . . . ?
C9 C8 C13 C12 2.3(6) . . . . ?
C3 O8 C15 C16 15.3(6) . . . . ?
C3 O8 C15 C20 -166.7(4) . . . . ?
O8 C15 C16 C17 179.5(3) . . . . ?
C20 C15 C16 C17 1.5(6) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C15 C16 C17 C21 178.7(3) . . . . ?
O5 C21 C17 C18 -162.2(3) . . . . ?
O6 C21 C17 C18 17.0(5) . . . . ?
O5 C21 C17 C16 18.8(5) . . . . ?
O6 C21 C17 C16 -162.0(3) . . . . ?
C16 C17 C18 C19 -1.4(5) . . . . ?
C21 C17 C18 C19 179.6(3) . . . . ?
C17 C18 C19 C20 2.0(6) . . . . ?
C18 C19 C20 C15 -0.8(6) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
O8 C15 C20 C19 -179.1(4) . . . . ?
C26 N1 C22 C23 -1.1(7) . . . . ?
Cd1 N1 C22 C23 175.9(4) . . . . ?
N1 C22 C23 C24 1.3(8) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C26 -1.0(7) . . . . ?
C23 C24 C25 C28 178.2(5) . . . . ?
C22 N1 C26 C25 -0.2(6) . . . . ?
Cd1 N1 C26 C25 -177.5(3) . . . . ?
C22 N1 C26 C27 -178.9(4) . . . . ?
Cd1 N1 C26 C27 3.8(4) . . . . ?
C24 C25 C26 N1 1.2(6) . . . . ?
C28 C25 C26 N1 -178.0(4) . . . . ?
C24 C25 C26 C27 179.9(4) . . . . ?
C28 C25 C26 C27 0.6(6) . . . . ?
C33 N2 C27 C30 -1.8(5) . . . . ?
Cd1 N2 C27 C30 179.4(3) . . . . ?
C33 N2 C27 C26 177.7(3) . . . . ?
Cd1 N2 C27 C26 -1.1(4) . . . . ?
N1 C26 C27 N2 -1.8(5) . . . . ?
C25 C26 C27 N2 179.4(3) . . . . ?
N1 C26 C27 C30 177.7(3) . . . . ?
C25 C26 C27 C30 -1.0(5) . . . . ?
C24 C25 C28 C29 -178.7(4) . . . . ?
C26 C25 C28 C29 0.5(7) . . . . ?
C25 C28 C29 C30 -1.2(7) . . . . ?
N2 C27 C30 C31 1.7(6) . . . . ?
C26 C27 C30 C31 -177.9(4) . . . . ?
N2 C27 C30 C29 179.8(4) . . . . ?
C26 C27 C30 C29 0.3(6) . . . . ?
C28 C29 C30 C31 178.9(4) . . . . ?
C28 C29 C30 C27 0.8(7) . . . . ?
C27 C30 C31 C32 -0.1(7) . . . . ?
C29 C30 C31 C32 -178.2(5) . . . . ?
C30 C31 C32 C33 -1.1(8) . . . . ?
C27 N2 C33 C32 0.5(6) . . . . ?
Cd1 N2 C33 C32 179.1(3) . . . . ?
C31 C32 C33 N2 1.0(7) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_ydcosd184-14_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1911556'
loop_
_audit_author_name
_audit_author_address
'Yang  dong dong'
;Shan Xi University
China
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2019-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H50 Co3 N6 O18 [+ solvent = 4(H2 O)]'
_chemical_formula_sum            'C72 H58 Co3 N6 O22'
_chemical_formula_weight         1536.03

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7356(15)
_cell_length_b                   19.4143(17)
_cell_length_c                   9.8774(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.296(2)
_cell_angle_gamma                90
_cell_volume                     3401.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9074
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.93

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43189
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6043
_reflns_number_gt                3873
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+1.9139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6043
_refine_ls_number_parameters     448
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 0.0000 0.03349(19) Uani 1 2 d S U P . .
Co2 Co 0.33436(3) 0.06148(2) 1.02815(5) 0.04181(17) Uani 1 1 d . U . . .
N1 N 0.93773(15) -0.08765(15) 0.0824(3) 0.0383(7) Uani 1 1 d . U . . .
N2 N 0.73449(16) -0.36142(15) 0.3890(3) 0.0447(8) Uani 1 1 d . U . . .
N3 N 0.39382(17) 0.03620(16) 1.2027(3) 0.0491(8) Uani 1 1 d . U . . .
O1 O 0.63467(15) 0.46254(13) 0.5560(3) 0.0590(8) Uani 1 1 d . U . . .
O2 O 0.74261(13) 0.47770(12) 0.4571(3) 0.0479(7) Uani 1 1 d . U . . .
O3 O 0.82989(17) 0.23567(15) 0.3682(3) 0.0706(9) Uani 1 1 d . U . . .
O4 O 0.63308(15) 0.21135(15) 0.6914(3) 0.0651(8) Uani 1 1 d . U . . .
O5 O 0.97852(13) 0.05405(12) 0.1688(3) 0.0419(6) Uani 1 1 d . U . . .
O6 O 1.06869(16) 0.02615(16) 0.3144(3) 0.0633(8) Uani 1 1 d . U . . .
O7 O 0.41961(15) 0.11810(14) 0.9474(3) 0.0571(7) Uani 1 1 d . U . . .
O8 O 0.32983(15) 0.09593(15) 0.8021(3) 0.0660(8) Uani 1 1 d . U . . .
O9 O 1.09905(13) -0.04250(12) 0.0896(2) 0.0450(7) Uani 1 1 d D U . . .
H9B H 1.1514 -0.0344 0.0682 0.067 Uiso 1 1 d DR U . . .
H9A H 1.1008 -0.0263 0.1657 0.067 Uiso 1 1 d DR U . . .
C1 C 0.70841(19) 0.36262(18) 0.5202(4) 0.0404(9) Uani 1 1 d . U . . .
C2 C 0.7651(2) 0.33325(19) 0.4455(4) 0.0438(10) Uani 1 1 d . U . . .
H2 H 0.7959 0.3604 0.3914 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7757(2) 0.2633(2) 0.4518(4) 0.0496(10) Uani 1 1 d . U . . .
C4 C 0.7316(2) 0.2221(2) 0.5319(4) 0.0568(11) Uani 1 1 d . U . . .
H4 H 0.7397 0.1748 0.5362 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6751(2) 0.2526(2) 0.6055(4) 0.0496(11) Uani 1 1 d . U . . .
C6 C 0.6631(2) 0.32222(19) 0.6011(4) 0.0469(10) Uani 1 1 d . U . . .
H6 H 0.6249 0.3421 0.6520 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6941(2) 0.43805(19) 0.5113(4) 0.0433(9) Uani 1 1 d . U . . .
C8 C 0.8840(2) 0.19338(19) 0.4252(4) 0.0487(10) Uani 1 1 d . U . . .
C9 C 0.9178(2) 0.14863(18) 0.3362(4) 0.0419(9) Uani 1 1 d . U . . .
H9 H 0.9019 0.1470 0.2464 0.050 Uiso 1 1 calc R U . . .
C10 C 0.97508(19) 0.10645(18) 0.3798(4) 0.0380(9) Uani 1 1 d . U . . .
C11 C 0.9984(2) 0.1089(2) 0.5132(4) 0.0583(11) Uani 1 1 d . U . . .
H11 H 1.0374 0.0807 0.5438 0.070 Uiso 1 1 calc R U . . .
C12 C 0.9629(2) 0.1539(3) 0.6007(4) 0.0669(13) Uani 1 1 d . U . . .
H12 H 0.9780 0.1553 0.6910 0.080 Uiso 1 1 calc R U . . .
C13 C 0.9064(2) 0.1962(2) 0.5581(5) 0.0603(12) Uani 1 1 d . U . . .
H13 H 0.8835 0.2265 0.6181 0.072 Uiso 1 1 calc R U . . .
C14 C 1.0104(2) 0.05799(18) 0.2813(4) 0.0385(9) Uani 1 1 d . U . . .
C15 C 0.5608(2) 0.19531(19) 0.6504(4) 0.0465(10) Uani 1 1 d . U . . .
C16 C 0.5154(2) 0.16735(18) 0.7503(4) 0.0432(9) Uani 1 1 d . U . . .
H16 H 0.5342 0.1613 0.8376 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4423(2) 0.14856(18) 0.7193(4) 0.0442(10) Uani 1 1 d . U . . .
C18 C 0.4150(2) 0.1569(2) 0.5892(5) 0.0581(12) Uani 1 1 d . U . . .
H18 H 0.3660 0.1436 0.5676 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4611(3) 0.1854(2) 0.4908(4) 0.0633(12) Uani 1 1 d . U . . .
H19 H 0.4427 0.1916 0.4033 0.076 Uiso 1 1 calc R U . . .
C20 C 0.5339(2) 0.2045(2) 0.5217(4) 0.0567(11) Uani 1 1 d . U . . .
H20 H 0.5646 0.2235 0.4555 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3935(2) 0.1193(2) 0.8289(5) 0.0497(10) Uani 1 1 d . U . . .
C22 C 0.88131(19) -0.07810(18) 0.1695(4) 0.0439(10) Uani 1 1 d . U . . .
H22 H 0.8680 -0.0331 0.1910 0.053 Uiso 1 1 calc R U . . .
C23 C 0.84214(19) -0.13029(19) 0.2287(4) 0.0466(10) Uani 1 1 d . U . . .
H23 H 0.8039 -0.1201 0.2895 0.056 Uiso 1 1 calc R U . . .
C24 C 0.85880(18) -0.19831(17) 0.1991(4) 0.0370(9) Uani 1 1 d . U . . .
C25 C 0.9168(2) -0.20890(19) 0.1078(4) 0.0455(10) Uani 1 1 d . U . . .
H25 H 0.9305 -0.2534 0.0834 0.055 Uiso 1 1 calc R U . . .
C26 C 0.9542(2) -0.15343(19) 0.0533(4) 0.0430(10) Uani 1 1 d . U . . .
H26 H 0.9931 -0.1620 -0.0072 0.052 Uiso 1 1 calc R U . . .
C29 C 0.81649(19) -0.25558(18) 0.2632(4) 0.0404(9) Uani 1 1 d . U . . .
C30 C 0.8356(2) -0.3224(2) 0.2532(5) 0.0698(14) Uani 1 1 d . U . . .
H30 H 0.8773 -0.3347 0.2019 0.084 Uiso 1 1 calc R U . . .
C31 C 0.7949(2) -0.3729(2) 0.3170(5) 0.0703(14) Uani 1 1 d . U . . .
H31 H 0.8113 -0.4182 0.3085 0.084 Uiso 1 1 calc R U . . .
C32 C 0.3621(2) 0.0127(2) 1.3162(5) 0.0644(13) Uani 1 1 d . U . . .
H32 H 0.3101 0.0064 1.3163 0.077 Uiso 1 1 calc R U . . .
C33 C 0.4008(2) -0.0026(2) 1.4310(4) 0.0649(13) Uani 1 1 d . U . . .
H33 H 0.3751 -0.0193 1.5060 0.078 Uiso 1 1 calc R U . . .
C34 C 0.47835(19) 0.00645(19) 1.4381(4) 0.0450(10) Uani 1 1 d . U . . .
C35 C 0.5116(2) 0.0282(2) 1.3185(4) 0.0520(11) Uani 1 1 d . U . . .
H35 H 0.5637 0.0329 1.3144 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4692(2) 0.0425(2) 1.2079(4) 0.0542(11) Uani 1 1 d . U . . .
H36 H 0.4938 0.0578 1.1306 0.065 Uiso 1 1 calc R U . . .
C27 C 0.7169(3) -0.2968(2) 0.4011(6) 0.109(2) Uani 1 1 d . U . . .
H27 H 0.6756 -0.2857 0.4544 0.130 Uiso 1 1 calc R U . . .
C28 C 0.7551(3) -0.2438(2) 0.3406(6) 0.111(2) Uani 1 1 d . U . . .
H28 H 0.7385 -0.1989 0.3530 0.134 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 O5 2.008(2) 3_755 ?
Co1 O5 2.008(2) . ?
Co1 O9 2.129(2) 3_755 ?
Co1 O9 2.129(2) . ?
Co1 N1 2.188(3) 3_755 ?
Co1 N1 2.188(3) . ?
Co2 O7 2.036(3) . ?
Co2 N3 2.075(3) . ?
Co2 N2 2.100(3) 2_656 ?
Co2 O2 2.129(2) 2_646 ?
Co2 O1 2.165(3) 2_646 ?
Co2 O8 2.332(3) . ?
Co2 C7 2.479(4) 2_646 ?
N1 C22 1.336(4) . ?
N1 C26 1.342(4) . ?
N2 C27 1.299(5) . ?
N2 C31 1.308(4) . ?
N2 Co2 2.100(3) 2_646 ?
N3 C32 1.337(5) . ?
N3 C36 1.344(5) . ?
O1 C7 1.240(4) . ?
O1 Co2 2.165(3) 2_656 ?
O2 C7 1.275(4) . ?
O2 Co2 2.129(2) 2_656 ?
O3 C3 1.379(4) . ?
O3 C8 1.380(5) . ?
O4 C15 1.379(5) . ?
O4 C5 1.387(4) . ?
O5 C14 1.246(4) . ?
O6 C14 1.247(4) . ?
O7 C21 1.256(5) . ?
O8 C21 1.245(5) . ?
O9 H9B 0.9660 . ?
O9 H9A 0.8153 . ?
C1 C2 1.374(5) . ?
C1 C6 1.380(5) . ?
C1 C7 1.489(5) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(5) . ?
C6 H6 0.9300 . ?
C7 Co2 2.479(4) 2_656 ?
C8 C13 1.372(6) . ?
C8 C9 1.376(5) . ?
C9 C10 1.373(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(5) . ?
C10 C14 1.494(5) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C20 1.367(5) . ?
C15 C16 1.387(5) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(5) . ?
C17 C21 1.501(5) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.362(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.388(5) . ?
C24 C29 1.485(5) . ?
C25 C26 1.376(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C29 C30 1.345(5) . ?
C29 C28 1.353(5) . ?
C30 C31 1.372(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.356(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(5) . ?
C34 C34 1.462(7) 3_658 ?
C35 C36 1.352(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C27 C28 1.370(6) . ?
C27 H27 0.9300 . ?
C28 H28 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
O5 Co1 O5 180.0 3_755 . ?
O5 Co1 O9 90.98(10) 3_755 3_755 ?
O5 Co1 O9 89.02(10) . 3_755 ?
O5 Co1 O9 89.02(10) 3_755 . ?
O5 Co1 O9 90.98(10) . . ?
O9 Co1 O9 180.0 3_755 . ?
O5 Co1 N1 89.94(10) 3_755 3_755 ?
O5 Co1 N1 90.06(10) . 3_755 ?
O9 Co1 N1 87.76(10) 3_755 3_755 ?
O9 Co1 N1 92.24(10) . 3_755 ?
O5 Co1 N1 90.06(10) 3_755 . ?
O5 Co1 N1 89.94(10) . . ?
O9 Co1 N1 92.24(10) 3_755 . ?
O9 Co1 N1 87.76(10) . . ?
N1 Co1 N1 180.00(9) 3_755 . ?
O7 Co2 N3 94.47(12) . . ?
O7 Co2 N2 101.67(11) . 2_656 ?
N3 Co2 N2 98.00(12) . 2_656 ?
O7 Co2 O2 156.52(11) . 2_646 ?
N3 Co2 O2 94.92(11) . 2_646 ?
N2 Co2 O2 98.26(10) 2_656 2_646 ?
O7 Co2 O1 97.94(10) . 2_646 ?
N3 Co2 O1 88.87(12) . 2_646 ?
N2 Co2 O1 158.60(11) 2_656 2_646 ?
O2 Co2 O1 60.82(9) 2_646 2_646 ?
O7 Co2 O8 59.45(11) . . ?
N3 Co2 O8 151.42(11) . . ?
N2 Co2 O8 98.70(11) 2_656 . ?
O2 Co2 O8 105.41(10) 2_646 . ?
O1 Co2 O8 83.93(11) 2_646 . ?
O7 Co2 C7 127.68(11) . 2_646 ?
N3 Co2 C7 90.24(13) . 2_646 ?
N2 Co2 C7 129.19(11) 2_656 2_646 ?
O2 Co2 C7 30.93(10) 2_646 2_646 ?
O1 Co2 C7 30.00(10) 2_646 2_646 ?
O8 Co2 C7 96.93(12) . 2_646 ?
C22 N1 C26 115.8(3) . . ?
C22 N1 Co1 120.9(2) . . ?
C26 N1 Co1 123.3(2) . . ?
C27 N2 C31 114.3(4) . . ?
C27 N2 Co2 120.8(3) . 2_646 ?
C31 N2 Co2 124.8(3) . 2_646 ?
C32 N3 C36 115.0(4) . . ?
C32 N3 Co2 124.2(3) . . ?
C36 N3 Co2 120.8(3) . . ?
C7 O1 Co2 89.2(2) . 2_656 ?
C7 O2 Co2 89.9(2) . 2_656 ?
C3 O3 C8 118.2(3) . . ?
C15 O4 C5 117.0(3) . . ?
C14 O5 Co1 133.2(2) . . ?
C21 O7 Co2 96.0(2) . . ?
C21 O8 Co2 82.7(3) . . ?
Co1 O9 H9B 129.7 . . ?
Co1 O9 H9A 105.2 . . ?
H9B O9 H9A 96.1 . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 C7 120.1(3) . . ?
C6 C1 C7 119.6(3) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 O3 121.3(3) . . ?
C2 C3 O3 116.9(3) . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 O4 120.4(4) . . ?
C4 C5 O4 118.0(4) . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
O1 C7 O2 119.7(3) . . ?
O1 C7 C1 120.1(3) . . ?
O2 C7 C1 120.2(3) . . ?
O1 C7 Co2 60.83(19) . 2_656 ?
O2 C7 Co2 59.16(17) . 2_656 ?
C1 C7 Co2 174.0(3) . 2_656 ?
C13 C8 C9 120.8(4) . . ?
C13 C8 O3 124.3(4) . . ?
C9 C8 O3 114.8(4) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 C14 118.9(3) . . ?
C11 C10 C14 121.2(4) . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 121.7(4) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C8 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C8 C13 H13 120.6 . . ?
O5 C14 O6 125.1(3) . . ?
O5 C14 C10 115.4(3) . . ?
O6 C14 C10 119.4(4) . . ?
C20 C15 O4 124.3(3) . . ?
C20 C15 C16 120.8(4) . . ?
O4 C15 C16 114.9(4) . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 C21 121.1(4) . . ?
C16 C17 C21 119.0(4) . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C15 C20 C19 119.6(4) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O8 C21 O7 121.4(4) . . ?
O8 C21 C17 120.7(4) . . ?
O7 C21 C17 117.9(4) . . ?
N1 C22 C23 124.0(3) . . ?
N1 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 116.0(3) . . ?
C23 C24 C29 121.0(3) . . ?
C25 C24 C29 123.0(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
N1 C26 C25 123.7(3) . . ?
N1 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C30 C29 C28 114.0(4) . . ?
C30 C29 C24 124.3(3) . . ?
C28 C29 C24 121.6(3) . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
N2 C31 C30 124.2(4) . . ?
N2 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
N3 C32 C33 124.2(4) . . ?
N3 C32 H32 117.9 . . ?
C33 C32 H32 117.9 . . ?
C32 C33 C34 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 114.8(4) . . ?
C33 C34 C34 122.4(4) . 3_658 ?
C35 C34 C34 122.7(4) . 3_658 ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
N3 C36 C35 124.1(4) . . ?
N3 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
N2 C27 C28 124.4(4) . . ?
N2 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?

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
C6 C1 C2 C3 0.4(6) . . . . ?
C7 C1 C2 C3 -177.9(4) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C1 C2 C3 O3 175.7(4) . . . . ?
C8 O3 C3 C4 -55.2(6) . . . . ?
C8 O3 C3 C2 128.4(4) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
O3 C3 C4 C5 -175.5(4) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C3 C4 C5 O4 -176.9(4) . . . . ?
C15 O4 C5 C6 78.0(5) . . . . ?
C15 O4 C5 C4 -105.7(4) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
O4 C5 C6 C1 176.6(4) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C7 C1 C6 C5 178.0(4) . . . . ?
Co2 O1 C7 O2 6.4(4) 2_656 . . . ?
Co2 O1 C7 C1 -173.1(3) 2_656 . . . ?
Co2 O2 C7 O1 -6.6(4) 2_656 . . . ?
Co2 O2 C7 C1 173.0(3) 2_656 . . . ?
C2 C1 C7 O1 165.6(4) . . . . ?
C6 C1 C7 O1 -12.8(6) . . . . ?
C2 C1 C7 O2 -14.0(6) . . . . ?
C6 C1 C7 O2 167.7(4) . . . . ?
C3 O3 C8 C13 -25.7(6) . . . . ?
C3 O3 C8 C9 157.2(3) . . . . ?
C13 C8 C9 C10 -0.4(6) . . . . ?
O3 C8 C9 C10 176.8(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C8 C9 C10 C14 179.5(3) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C14 C10 C11 C12 -178.9(4) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C11 C12 C13 C8 0.7(7) . . . . ?
C9 C8 C13 C12 0.0(6) . . . . ?
O3 C8 C13 C12 -176.9(4) . . . . ?
Co1 O5 C14 O6 0.7(5) . . . . ?
Co1 O5 C14 C10 179.3(2) . . . . ?
C9 C10 C14 O5 -8.1(5) . . . . ?
C11 C10 C14 O5 171.2(3) . . . . ?
C9 C10 C14 O6 170.6(3) . . . . ?
C11 C10 C14 O6 -10.2(5) . . . . ?
C5 O4 C15 C20 14.6(6) . . . . ?
C5 O4 C15 C16 -166.4(3) . . . . ?
C20 C15 C16 C17 0.0(6) . . . . ?
O4 C15 C16 C17 -179.1(3) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C15 C16 C17 C21 -179.2(3) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C21 C17 C18 C19 178.8(4) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
O4 C15 C20 C19 178.7(4) . . . . ?
C16 C15 C20 C19 -0.3(6) . . . . ?
C18 C19 C20 C15 -0.1(6) . . . . ?
Co2 O8 C21 O7 -5.9(4) . . . . ?
Co2 O8 C21 C17 172.8(3) . . . . ?
Co2 O7 C21 O8 6.8(4) . . . . ?
Co2 O7 C21 C17 -172.0(3) . . . . ?
C18 C17 C21 O8 6.8(6) . . . . ?
C16 C17 C21 O8 -173.3(4) . . . . ?
C18 C17 C21 O7 -174.4(4) . . . . ?
C16 C17 C21 O7 5.5(5) . . . . ?
C26 N1 C22 C23 0.8(6) . . . . ?
Co1 N1 C22 C23 -177.4(3) . . . . ?
N1 C22 C23 C24 -0.9(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C22 C23 C24 C29 179.9(3) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C29 C24 C25 C26 -179.3(3) . . . . ?
C22 N1 C26 C25 -0.2(6) . . . . ?
Co1 N1 C26 C25 178.0(3) . . . . ?
C24 C25 C26 N1 -0.4(6) . . . . ?
C23 C24 C29 C30 -171.1(4) . . . . ?
C25 C24 C29 C30 8.6(6) . . . . ?
C23 C24 C29 C28 7.4(7) . . . . ?
C25 C24 C29 C28 -172.9(5) . . . . ?
C28 C29 C30 C31 0.2(8) . . . . ?
C24 C29 C30 C31 178.8(4) . . . . ?
C27 N2 C31 C30 -2.8(8) . . . . ?
Co2 N2 C31 C30 173.8(4) 2_646 . . . ?
C29 C30 C31 N2 1.5(8) . . . . ?
C36 N3 C32 C33 1.6(7) . . . . ?
Co2 N3 C32 C33 -178.7(4) . . . . ?
N3 C32 C33 C34 0.8(8) . . . . ?
C32 C33 C34 C35 -3.2(6) . . . . ?
C32 C33 C34 C34 177.2(5) . . . 3_658 ?
C33 C34 C35 C36 3.5(6) . . . . ?
C34 C34 C35 C36 -177.0(4) 3_658 . . . ?
C32 N3 C36 C35 -1.3(6) . . . . ?
Co2 N3 C36 C35 178.9(3) . . . . ?
C34 C35 C36 N3 -1.3(7) . . . . ?
C31 N2 C27 C28 2.6(9) . . . . ?
Co2 N2 C27 C28 -174.2(5) 2_646 . . . ?
C30 C29 C28 C27 -0.4(9) . . . . ?
C24 C29 C28 C27 -179.1(5) . . . . ?
N2 C27 C28 C29 -1.0(11) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.062



