# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2019240'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-10 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            'C30 H32 Cd N4 O9'
_chemical_formula_weight         704.99

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           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                   9.8569(8)
_cell_length_b                   18.7251(16)
_cell_length_c                   16.0230(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.831(3)
_cell_angle_gamma                90
_cell_volume                     2922.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.24

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21936
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.684
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7230
_reflns_number_gt                6044
_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)+(0.0280P)²+1.7815P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7230
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
Cd Cd 0.76172(2) 0.60870(2) 0.97123(2) 0.02309(5) Uani 1 1 d . . . . .
O1 O 0.7724(2) 0.57450(10) 0.63183(12) 0.0567(6) Uani 1 1 d . . . . .
O2 O 0.9893(2) 0.53815(13) 0.23743(12) 0.0600(6) Uani 1 1 d . . . . .
O3 O 1.02326(15) 0.59510(8) 0.97989(10) 0.0327(4) Uani 1 1 d . . . . .
O4 O 0.92205(14) 0.67227(8) 1.05434(10) 0.0280(3) Uani 1 1 d . . . . .
O5 O 1.55721(17) 0.62428(10) 1.00827(12) 0.0430(4) Uani 1 1 d . . . . .
O6 O 1.60771(19) 0.73965(12) 1.02307(13) 0.0582(6) Uani 1 1 d . . . . .
O7 O 0.80870(18) 0.51309(10) 1.07729(12) 0.0366(4) Uani 1 1 d . . . . .
H7C H 0.847(3) 0.4806(16) 1.0598(18) 0.044 Uiso 1 1 d . U . . .
H7D H 0.852(3) 0.5239(15) 1.1217(18) 0.044 Uiso 1 1 d . U . . .
N1 N 0.77361(19) 0.68645(10) 0.85292(11) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.84489(19) 0.68953(10) 0.63328(11) 0.0281(4) Uani 1 1 d . . . . .
H2A H 0.8809 0.7212 0.6046 0.034 Uiso 1 1 calc R U . . .
N3 N 1.1994(2) 0.57815(11) 0.29675(12) 0.0349(4) Uani 1 1 d . . . . .
H3A H 1.2402 0.6037 0.3376 0.042 Uiso 1 1 calc R U . . .
N4 N 1.31205(19) 0.48473(10) 0.11659(11) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.7477(2) 0.75570(13) 0.86286(15) 0.0341(5) Uani 1 1 d . . . . .
H1A H 0.7280 0.7713 0.9148 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7492(3) 0.80493(13) 0.79899(15) 0.0354(5) Uani 1 1 d . . . . .
H2B H 0.7297 0.8527 0.8079 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7797(2) 0.78309(12) 0.72204(15) 0.0316(5) Uani 1 1 d . . . . .
H3B H 0.7819 0.8157 0.6785 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8072(2) 0.71150(12) 0.71060(13) 0.0254(4) Uani 1 1 d . . . . .
C5 C 0.8033(2) 0.66491(13) 0.77793(14) 0.0303(5) Uani 1 1 d . . . . .
H5A H 0.8221 0.6168 0.7706 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8295(3) 0.62289(13) 0.60005(14) 0.0329(5) Uani 1 1 d . . . . .
C7 C 0.8914(2) 0.61088(12) 0.52108(14) 0.0300(5) Uani 1 1 d . . . . .
C8 C 1.0021(3) 0.65027(13) 0.50301(15) 0.0370(5) Uani 1 1 d . . . . .
H8A H 1.0366 0.6873 0.5388 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0625(3) 0.63532(14) 0.43214(16) 0.0398(6) Uani 1 1 d . . . . .
H9A H 1.1382 0.6615 0.4215 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0098(2) 0.58128(13) 0.37723(14) 0.0327(5) Uani 1 1 d . . . . .
C11 C 0.8986(3) 0.54260(13) 0.39495(16) 0.0397(6) Uani 1 1 d . . . . .
H11A H 0.8617 0.5069 0.3579 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8408(3) 0.55592(13) 0.46693(15) 0.0380(6) Uani 1 1 d . . . . .
H12A H 0.7681 0.5281 0.4790 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0644(3) 0.56419(13) 0.29723(15) 0.0369(5) Uani 1 1 d . . . . .
C14 C 1.2797(2) 0.55514(12) 0.23622(13) 0.0297(5) Uani 1 1 d . . . . .
C15 C 1.4157(3) 0.57574(13) 0.24545(15) 0.0386(6) Uani 1 1 d . . . . .
H15A H 1.4516 0.6062 0.2892 0.046 Uiso 1 1 calc R U . . .
C16 C 1.4980(3) 0.55085(14) 0.18944(16) 0.0405(6) Uani 1 1 d . . . . .
H16A H 1.5892 0.5652 0.1943 0.049 Uiso 1 1 calc R U . . .
C17 C 1.4439(2) 0.50453(12) 0.12622(15) 0.0327(5) Uani 1 1 d . . . . .
H17A H 1.5002 0.4867 0.0895 0.039 Uiso 1 1 calc R U . . .
C18 C 1.2306(2) 0.51054(11) 0.16890(14) 0.0294(5) Uani 1 1 d . . . . .
H18A H 1.1381 0.4983 0.1600 0.035 Uiso 1 1 calc R U . . .
C19 C 1.0297(2) 0.64403(11) 1.03306(13) 0.0230(4) Uani 1 1 d . . . . .
C20 C 1.16501(19) 0.67497(10) 1.07183(13) 0.0209(4) Uani 1 1 d . . . . .
C21 C 1.1705(2) 0.72151(11) 1.14036(13) 0.0226(4) Uani 1 1 d . . . . .
H21A H 1.0923 0.7279 1.1655 0.027 Uiso 1 1 calc R U . . .
C22 C 1.2892(2) 0.75855(11) 1.17209(13) 0.0250(4) Uani 1 1 d . . . . .
C23 C 1.4044(2) 0.74721(12) 1.13273(14) 0.0265(4) Uani 1 1 d . . . . .
H23A H 1.4841 0.7731 1.1508 0.032 Uiso 1 1 calc R U . . .
C24 C 1.4033(2) 0.69829(11) 1.06719(13) 0.0238(4) Uani 1 1 d . . . . .
C25 C 1.2839(2) 0.66140(11) 1.03747(13) 0.0229(4) Uani 1 1 d . . . . .
H25A H 1.2832 0.6277 0.9948 0.028 Uiso 1 1 calc R U . . .
C26 C 1.5328(2) 0.68711(14) 1.02988(13) 0.0314(5) Uani 1 1 d . . . . .
C27 C 1.2927(2) 0.81149(14) 1.24545(16) 0.0376(6) Uani 1 1 d . . . . .
C28 C 1.2055(11) 0.7790(6) 1.3133(5) 0.095(4) Uani 0.531(9) 1 d . . P A 1
H28A H 1.2467 0.7351 1.3353 0.142 Uiso 0.531(9) 1 calc R U P A 1
H28B H 1.2045 0.8124 1.3586 0.142 Uiso 0.531(9) 1 calc R U P A 1
H28C H 1.1131 0.7700 1.2865 0.142 Uiso 0.531(9) 1 calc R U P A 1
C29 C 1.2215(12) 0.8775(4) 1.2164(5) 0.100(5) Uani 0.531(9) 1 d . . P A 1
H29A H 1.1334 0.8662 1.1847 0.150 Uiso 0.531(9) 1 calc R U P A 1
H29B H 1.2093 0.9063 1.2643 0.150 Uiso 0.531(9) 1 calc R U P A 1
H29C H 1.2749 0.9034 1.1812 0.150 Uiso 0.531(9) 1 calc R U P A 1
C30 C 1.4295(6) 0.8224(5) 1.2950(4) 0.066(3) Uani 0.531(9) 1 d . . P A 1
H30A H 1.4698 0.7770 1.3118 0.099 Uiso 0.531(9) 1 calc R U P A 1
H30B H 1.4868 0.8473 1.2613 0.099 Uiso 0.531(9) 1 calc R U P A 1
H30C H 1.4211 0.8502 1.3444 0.099 Uiso 0.531(9) 1 calc R U P A 1
C28' C 1.1581(6) 0.8302(5) 1.2679(5) 0.061(3) Uani 0.469(9) 1 d . . P A 2
H28D H 1.0995 0.8478 1.2189 0.091 Uiso 0.469(9) 1 calc R U P A 2
H28E H 1.1174 0.7886 1.2888 0.091 Uiso 0.469(9) 1 calc R U P A 2
H28F H 1.1695 0.8664 1.3108 0.091 Uiso 0.469(9) 1 calc R U P A 2
C29' C 1.3573(13) 0.8848(4) 1.2127(7) 0.096(4) Uani 0.469(9) 1 d . . P A 2
H29D H 1.4458 0.8749 1.1973 0.144 Uiso 0.469(9) 1 calc R U P A 2
H29E H 1.2973 0.9030 1.1645 0.144 Uiso 0.469(9) 1 calc R U P A 2
H29F H 1.3669 0.9198 1.2570 0.144 Uiso 0.469(9) 1 calc R U P A 2
C30' C 1.3899(10) 0.7837(5) 1.3183(6) 0.075(3) Uiso 0.469(9) 1 d . . P A 2
H30D H 1.4758 0.7723 1.3003 0.113 Uiso 0.469(9) 1 calc R U P A 2
H30E H 1.4043 0.8193 1.3619 0.113 Uiso 0.469(9) 1 calc R U P A 2
H30F H 1.3522 0.7414 1.3399 0.113 Uiso 0.469(9) 1 calc R U P A 2
O8 O 1.4267(3) 0.86900(16) 0.95073(19) 0.1035(10) Uani 1 1 d . . . . .
H8C H 1.4652 0.8920 0.9937 0.124 Uiso 1 1 d R U . . .
H8D H 1.4503 0.8255 0.9577 0.124 Uiso 1 1 d R U . . .
O9 O 1.5102(8) 0.9843(4) 1.0623(5) 0.149(3) Uiso 0.6 1 d . . P B 1
O9' O 1.4851(13) 0.9576(7) 1.1017(8) 0.160(5) Uiso 0.4 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd O5 2.2063(16) 1_455 ?
Cd O4 2.2453(14) . ?
Cd N4 2.2927(18) 3_766 ?
Cd N1 2.4073(18) . ?
Cd O7 2.4629(18) . ?
Cd O3 2.5730(15) . ?
Cd C19 2.755(2) . ?
O1 C6 1.219(3) . ?
O2 C13 1.219(3) . ?
O3 C19 1.246(2) . ?
O4 C19 1.277(2) . ?
O5 C26 1.260(3) . ?
O5 Cd 2.2063(16) 1_655 ?
O6 C26 1.245(3) . ?
O7 H7C 0.79(3) . ?
O7 H7D 0.80(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.342(3) . ?
N2 C6 1.356(3) . ?
N2 C4 1.409(3) . ?
N2 H2A 0.8600 . ?
N3 C13 1.357(3) . ?
N3 C14 1.410(3) . ?
N3 H3A 0.8600 . ?
N4 C18 1.337(3) . ?
N4 C17 1.338(3) . ?
N4 Cd 2.2926(18) 3_766 ?
C1 C2 1.379(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.385(3) . ?
C3 H3B 0.9300 . ?
C4 C5 1.392(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.503(3) . ?
C7 C8 1.384(3) . ?
C7 C12 1.388(3) . ?
C8 C9 1.389(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.388(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.379(3) . ?
C10 C13 1.499(3) . ?
C11 C12 1.385(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C15 1.381(3) . ?
C14 C18 1.391(3) . ?
C15 C16 1.380(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.499(3) . ?
C20 C25 1.393(3) . ?
C20 C21 1.396(3) . ?
C21 C22 1.388(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.398(3) . ?
C22 C27 1.534(3) . ?
C23 C24 1.393(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.384(3) . ?
C24 C26 1.505(3) . ?
C25 H25A 0.9300 . ?
C27 C29 1.462(7) . ?
C27 C28' 1.470(6) . ?
C27 C30 1.470(5) . ?
C27 C30' 1.486(9) . ?
C27 C28 1.606(7) . ?
C27 C29' 1.634(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
O8 H8C 0.8501 . ?
O8 H8D 0.8499 . ?

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 Cd O4 111.06(6) 1_455 . ?
O5 Cd N4 92.82(7) 1_455 3_766 ?
O4 Cd N4 153.72(6) . 3_766 ?
O5 Cd N1 106.78(7) 1_455 . ?
O4 Cd N1 91.80(6) . . ?
N4 Cd N1 91.56(6) 3_766 . ?
O5 Cd O7 89.62(6) 1_455 . ?
O4 Cd O7 86.30(6) . . ?
N4 Cd O7 82.94(7) 3_766 . ?
N1 Cd O7 162.98(6) . . ?
O5 Cd O3 161.41(6) 1_455 . ?
O4 Cd O3 54.01(5) . . ?
N4 Cd O3 100.27(6) 3_766 . ?
N1 Cd O3 86.15(6) . . ?
O7 Cd O3 79.06(6) . . ?
O5 Cd C19 137.43(7) 1_455 . ?
O4 Cd C19 27.24(5) . . ?
N4 Cd C19 126.88(6) 3_766 . ?
N1 Cd C19 88.74(6) . . ?
O7 Cd C19 81.84(6) . . ?
O3 Cd C19 26.77(5) . . ?
C19 O3 Cd 84.79(12) . . ?
C19 O4 Cd 99.21(12) . . ?
C26 O5 Cd 114.74(15) . 1_655 ?
Cd O7 H7C 111(2) . . ?
Cd O7 H7D 117(2) . . ?
H7C O7 H7D 107(3) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Cd 117.38(15) . . ?
C5 N1 Cd 124.56(15) . . ?
C6 N2 C4 125.85(19) . . ?
C6 N2 H2A 117.1 . . ?
C4 N2 H2A 117.1 . . ?
C13 N3 C14 126.8(2) . . ?
C13 N3 H3A 116.6 . . ?
C14 N3 H3A 116.6 . . ?
C18 N4 C17 119.60(19) . . ?
C18 N4 Cd 119.76(15) . 3_766 ?
C17 N4 Cd 119.56(15) . 3_766 ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2B 120.2 . . ?
C1 C2 H2B 120.2 . . ?
C2 C3 C4 118.7(2) . . ?
C2 C3 H3B 120.6 . . ?
C4 C3 H3B 120.6 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 N2 118.84(19) . . ?
C5 C4 N2 122.7(2) . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
O1 C6 N2 123.4(2) . . ?
O1 C6 C7 120.9(2) . . ?
N2 C6 C7 115.66(19) . . ?
C8 C7 C12 118.9(2) . . ?
C8 C7 C6 122.1(2) . . ?
C12 C7 C6 118.9(2) . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 C13 117.7(2) . . ?
C9 C10 C13 123.3(2) . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
O2 C13 N3 123.4(2) . . ?
O2 C13 C10 120.2(2) . . ?
N3 C13 C10 116.4(2) . . ?
C15 C14 C18 117.9(2) . . ?
C15 C14 N3 118.6(2) . . ?
C18 C14 N3 123.5(2) . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
N4 C17 C16 121.2(2) . . ?
N4 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
N4 C18 C14 122.2(2) . . ?
N4 C18 H18A 118.9 . . ?
C14 C18 H18A 118.9 . . ?
O3 C19 O4 122.00(19) . . ?
O3 C19 C20 121.05(18) . . ?
O4 C19 C20 116.88(18) . . ?
O3 C19 Cd 68.44(11) . . ?
O4 C19 Cd 53.56(10) . . ?
C20 C19 Cd 170.02(14) . . ?
C25 C20 C21 119.44(18) . . ?
C25 C20 C19 121.02(18) . . ?
C21 C20 C19 119.43(17) . . ?
C22 C21 C20 121.91(18) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 117.18(19) . . ?
C21 C22 C27 121.51(19) . . ?
C23 C22 C27 121.29(19) . . ?
C24 C23 C22 121.83(19) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C25 C24 C23 119.72(18) . . ?
C25 C24 C26 121.46(19) . . ?
C23 C24 C26 118.82(19) . . ?
C24 C25 C20 119.70(19) . . ?
C24 C25 H25A 120.1 . . ?
C20 C25 H25A 120.1 . . ?
O6 C26 O5 124.9(2) . . ?
O6 C26 C24 118.4(2) . . ?
O5 C26 C24 116.7(2) . . ?
C29 C27 C30 114.2(6) . . ?
C28' C27 C30' 112.8(5) . . ?
C29 C27 C22 110.5(3) . . ?
C28' C27 C22 115.3(3) . . ?
C30 C27 C22 114.6(3) . . ?
C30' C27 C22 108.2(4) . . ?
C29 C27 C28 104.8(7) . . ?
C30 C27 C28 103.2(5) . . ?
C22 C27 C28 108.8(3) . . ?
C28' C27 C29' 106.8(5) . . ?
C30' C27 C29' 108.1(6) . . ?
C22 C27 C29' 105.1(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
H8C O8 H8D 107.5 . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2019244'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 N4 Ni O9'
_chemical_formula_weight         651.30

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

_space_group_crystal_system      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                   10.0292(4)
_cell_length_b                   11.1247(5)
_cell_length_c                   15.8806(7)
_cell_angle_alpha                92.7397(15)
_cell_angle_beta                 90.0977(14)
_cell_angle_gamma                104.6997(13)
_cell_volume                     1711.70(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.58

_exptl_crystal_description       sheet
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    0.620
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42793
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6719
_reflns_number_gt                5689
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0856P)²+4.2104P] 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         6719
_refine_ls_number_parameters     409
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1713
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      19.870
_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
Ni1 Ni 1.08767(4) 0.36187(4) 1.38907(3) 0.02100(16) Uani 1 1 d . . . . .
O1 O 0.8479(4) 0.6146(3) 1.0226(2) 0.0565(9) Uani 1 1 d . . . . .
O2 O 1.141(2) 1.191(2) 0.8154(12) 0.057(4) Uani 0.5 1 d . . P A 1
O2' O 1.093(3) 1.188(3) 0.8276(15) 0.082(8) Uani 0.5 1 d . . P A 2
O3 O 0.9189(3) 0.2010(2) 1.35413(17) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.8849(3) 0.3680(2) 1.42067(16) 0.0252(5) Uani 1 1 d . . . . .
O5 O 0.2453(3) 0.2973(2) 1.34600(17) 0.0290(6) Uani 1 1 d . . . . .
O6 O 0.4239(3) 0.4553(3) 1.3855(3) 0.0616(11) Uani 1 1 d . . . . .
O7 O 1.2051(3) 0.5324(2) 1.43467(18) 0.0306(6) Uani 1 1 d . . . . .
N1 N 1.0700(3) 0.4447(3) 1.2746(2) 0.0286(7) Uani 1 1 d . . . . .
N2 N 1.0739(4) 0.6550(4) 1.0616(2) 0.0444(9) Uani 1 1 d . . . . .
H2A H 1.155281 0.692681 1.046084 0.053 Uiso 1 1 calc R U . . .
N3 N 1.0800(4) 1.0505(3) 0.7095(2) 0.0355(8) Uani 1 1 d . . . . .
H3A H 1.064701 0.972404 0.695830 0.043 Uiso 1 1 calc R U . . .
N4 N 1.1036(3) 1.2745(3) 0.5024(2) 0.0271(7) Uani 1 1 d . . . . .
C1 C 1.1863(4) 0.5028(4) 1.2370(3) 0.0359(9) Uani 1 1 d . . . . .
H1A H 1.269850 0.498245 1.260409 0.043 Uiso 1 1 calc R U . . .
C2 C 1.1893(5) 0.5687(4) 1.1657(3) 0.0387(10) Uani 1 1 d . . . . .
H2B H 1.273129 0.606514 1.141722 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0665(5) 0.5785(4) 1.1295(3) 0.0356(9) Uani 1 1 d . . . . .
C4 C 0.9456(5) 0.5165(4) 1.1661(3) 0.0418(11) Uani 1 1 d . . . . .
H4B H 0.860673 0.518532 1.143354 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9529(4) 0.4511(4) 1.2372(3) 0.0370(10) Uani 1 1 d . . . . .
H5A H 0.870438 0.408709 1.260667 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9661(6) 0.6766(4) 1.0169(3) 0.0453(11) Uani 1 1 d . . . . .
C7 C 1.0047(6) 0.7823(4) 0.9592(3) 0.0445(11) Uani 1 1 d . . . . .
C8 C 1.1128(6) 0.8868(5) 0.9772(3) 0.0562(14) Uani 1 1 d . . . . .
H8A H 1.167539 0.891391 1.025202 0.067 Uiso 1 1 calc R U . . .
C9 C 1.1386(7) 0.9846(5) 0.9230(3) 0.0574(14) Uani 1 1 d . . . . .
H9A H 1.208545 1.055943 0.935696 0.069 Uiso 1 1 calc R U . . .
C10 C 1.0600(6) 0.9754(4) 0.8500(3) 0.0440(11) Uani 1 1 d . . . . .
C11 C 0.9545(6) 0.8706(4) 0.8320(3) 0.0479(12) Uani 1 1 d . . . . .
H11A H 0.903453 0.863257 0.782171 0.057 Uiso 1 1 calc R U . . .
C12 C 0.9246(6) 0.7762(5) 0.8883(3) 0.0488(12) Uani 1 1 d . . . . .
H12A H 0.849542 0.708196 0.877915 0.059 Uiso 1 1 calc R U . . .
C13 C 1.0894(6) 1.0833(4) 0.7935(3) 0.0480(12) Uani 1 1 d . . . . .
C14 C 1.0929(4) 1.1312(3) 0.6433(2) 0.0291(8) Uani 1 1 d . . . . .
C15 C 1.1250(5) 1.0889(4) 0.5643(3) 0.0343(9) Uani 1 1 d . . . . .
H15A H 1.143677 1.011343 0.556882 0.041 Uiso 1 1 calc R U . . .
C16 C 1.1290(5) 1.1625(4) 0.4973(3) 0.0340(9) Uani 1 1 d . . . . .
H16A H 1.150703 1.132481 0.444817 0.041 Uiso 1 1 calc R U . . .
C17 C 1.0759(5) 1.3158(4) 0.5789(3) 0.0345(9) Uani 1 1 d . . . . .
H17A H 1.059314 1.394341 0.584533 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0703(5) 1.2486(4) 0.6505(3) 0.0381(10) Uani 1 1 d . . . . .
H18A H 1.051559 1.281903 0.702591 0.046 Uiso 1 1 calc R U . . .
C19 C 0.8370(4) 0.2624(3) 1.3832(2) 0.0231(7) Uani 1 1 d . . . . .
C20 C 0.6850(4) 0.2143(3) 1.3702(2) 0.0266(8) Uani 1 1 d . . . . .
C21 C 0.6272(4) 0.0901(4) 1.3491(3) 0.0383(10) Uani 1 1 d . . . . .
H21A H 0.684582 0.036422 1.344182 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4844(4) 0.0415(3) 1.3347(4) 0.0482(12) Uani 1 1 d D . . . .
C23 C 0.4064(4) 0.1296(4) 1.3391(3) 0.0387(10) Uani 1 1 d . . . . .
H23A H 0.312270 0.102770 1.327746 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4625(4) 0.2550(4) 1.3596(3) 0.0296(8) Uani 1 1 d . . . . .
C25 C 0.6028(4) 0.2973(4) 1.3765(3) 0.0289(8) Uani 1 1 d . . . . .
H25A H 0.641398 0.380671 1.391814 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3716(4) 0.3436(4) 1.3649(3) 0.0325(9) Uani 1 1 d . . . . .
C27 C 0.4317(10) -0.0966(4) 1.3188(6) 0.105(3) Uiso 0.5 1 d D . P B 1
C28 C 0.2776(10) -0.1358(16) 1.3247(10) 0.105(3) Uiso 0.5 1 d D . P B 1
H28A H 0.246170 -0.224235 1.314366 0.158 Uiso 0.5 1 calc R U P B 1
H28B H 0.250587 -0.113530 1.380098 0.158 Uiso 0.5 1 calc R U P B 1
H28C H 0.237328 -0.094663 1.283534 0.158 Uiso 0.5 1 calc R U P B 1
C29 C 0.4976(13) -0.1341(15) 1.2404(6) 0.105(3) Uiso 0.5 1 d D . P B 1
H29A H 0.595872 -0.102926 1.245277 0.158 Uiso 0.5 1 calc R U P B 1
H29B H 0.474460 -0.223224 1.233335 0.158 Uiso 0.5 1 calc R U P B 1
H29C H 0.464558 -0.100209 1.192465 0.158 Uiso 0.5 1 calc R U P B 1
C30 C 0.4543(18) -0.1551(15) 1.3997(6) 0.105(3) Uiso 0.5 1 d D . P B 1
H30A H 0.551378 -0.141643 1.410219 0.158 Uiso 0.5 1 calc R U P B 1
H30B H 0.413876 -0.118085 1.445572 0.158 Uiso 0.5 1 calc R U P B 1
H30C H 0.411926 -0.242876 1.394770 0.158 Uiso 0.5 1 calc R U P B 1
C27' C 0.4151(8) -0.0938(4) 1.3171(5) 0.0798(19) Uiso 0.5 1 d D . P B 2
C28' C 0.2989(11) -0.1062(12) 1.2550(7) 0.0798(19) Uiso 0.5 1 d D . P B 2
H28D H 0.254500 -0.192681 1.243716 0.120 Uiso 0.5 1 calc R U P B 2
H28E H 0.233305 -0.064407 1.277969 0.120 Uiso 0.5 1 calc R U P B 2
H28F H 0.334458 -0.069459 1.203500 0.120 Uiso 0.5 1 calc R U P B 2
C29' C 0.5190(9) -0.1677(11) 1.2996(7) 0.0798(19) Uiso 0.5 1 d D . P B 2
H29D H 0.472122 -0.253663 1.288590 0.120 Uiso 0.5 1 calc R U P B 2
H29E H 0.572006 -0.136813 1.251355 0.120 Uiso 0.5 1 calc R U P B 2
H29F H 0.579325 -0.159926 1.347666 0.120 Uiso 0.5 1 calc R U P B 2
C30' C 0.3172(12) -0.1310(12) 1.3890(7) 0.0798(19) Uiso 0.5 1 d D . P B 2
H30D H 0.269562 -0.217307 1.380997 0.120 Uiso 0.5 1 calc R U P B 2
H30E H 0.368180 -0.117871 1.441243 0.120 Uiso 0.5 1 calc R U P B 2
H30F H 0.251470 -0.081430 1.390310 0.120 Uiso 0.5 1 calc R U P B 2
O8 O 1.3703(8) 1.7498(9) 0.0135(5) 0.072(3) Uani 0.5 1 d . . P C 1
O8' O 1.400(3) 1.713(2) -0.1525(17) 0.244(11) Uiso 0.5 1 d . . P D 2
O9' O 0.6164(13) 0.5524(13) 1.2458(9) 0.127(5) Uani 0.5 1 d . . P E 1
O9 O 0.5766(14) 0.6320(18) 1.0725(13) 0.178(8) Uani 0.5 1 d . . P F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O5 2.004(3) 1_655 ?
Ni1 O7 2.060(3) . ?
Ni1 N1 2.105(3) . ?
Ni1 N4 2.111(3) 1_546 ?
Ni1 O4 2.112(3) . ?
Ni1 O3 2.177(3) . ?
Ni1 C19 2.476(4) . ?
O1 C6 1.217(6) . ?
O2 C13 1.22(3) . ?
O2' C13 1.25(3) . ?
O3 C19 1.269(4) . ?
O4 C19 1.269(4) . ?
O5 C26 1.270(5) . ?
O6 C26 1.247(5) . ?
N1 C5 1.334(5) . ?
N1 C1 1.339(5) . ?
N2 C6 1.370(6) . ?
N2 C3 1.395(5) . ?
N2 H2A 0.8600 . ?
N3 C13 1.362(6) . ?
N3 C14 1.401(5) . ?
N3 H3A 0.8600 . ?
N4 C16 1.332(5) . ?
N4 C17 1.333(5) . ?
C1 C2 1.375(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.390(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(6) . ?
C4 C5 1.385(6) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.499(6) . ?
C7 C12 1.371(7) . ?
C7 C8 1.392(8) . ?
C8 C9 1.392(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.379(7) . ?
C10 C13 1.502(6) . ?
C11 C12 1.387(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C18 1.380(5) . ?
C14 C15 1.386(6) . ?
C15 C16 1.368(5) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.383(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.492(5) . ?
C20 C21 1.381(6) . ?
C20 C25 1.386(5) . ?
C21 C22 1.410(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.401(6) . ?
C22 C27 1.5007(10) . ?
C22 C27' 1.5010(10) . ?
C23 C24 1.388(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(5) . ?
C24 C26 1.503(5) . ?
C25 H25A 0.9300 . ?
C27 C28 1.5005(11) . ?
C27 C29 1.5011(10) . ?
C27 C30 1.5101(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27' C28' 1.5010(10) . ?
C27' C29' 1.5013(10) . ?
C27' C30' 1.5102(10) . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ni1 O7 96.33(11) 1_655 . ?
O5 Ni1 N1 91.74(12) 1_655 . ?
O7 Ni1 N1 87.77(12) . . ?
O5 Ni1 N4 87.78(12) 1_655 1_546 ?
O7 Ni1 N4 93.58(12) . 1_546 ?
N1 Ni1 N4 178.61(13) . 1_546 ?
O5 Ni1 O4 160.46(11) 1_655 . ?
O7 Ni1 O4 103.16(10) . . ?
N1 Ni1 O4 90.42(11) . . ?
N4 Ni1 O4 89.60(11) 1_546 . ?
O5 Ni1 O3 98.98(10) 1_655 . ?
O7 Ni1 O3 164.69(10) . . ?
N1 Ni1 O3 92.00(12) . . ?
N4 Ni1 O3 86.78(11) 1_546 . ?
O4 Ni1 O3 61.53(9) . . ?
O5 Ni1 C19 129.74(12) 1_655 . ?
O7 Ni1 C19 133.91(11) . . ?
N1 Ni1 C19 89.60(12) . . ?
N4 Ni1 C19 89.70(12) 1_546 . ?
O4 Ni1 C19 30.84(11) . . ?
O3 Ni1 C19 30.79(11) . . ?
C19 O3 Ni1 87.7(2) . . ?
C19 O4 Ni1 90.6(2) . . ?
C26 O5 Ni1 125.5(3) . 1_455 ?
C5 N1 C1 115.8(3) . . ?
C5 N1 Ni1 126.2(3) . . ?
C1 N1 Ni1 117.8(3) . . ?
C6 N2 C3 127.3(4) . . ?
C6 N2 H2A 116.4 . . ?
C3 N2 H2A 116.4 . . ?
C13 N3 C14 126.5(4) . . ?
C13 N3 H3A 116.7 . . ?
C14 N3 H3A 116.7 . . ?
C16 N4 C17 116.3(3) . . ?
C16 N4 Ni1 118.0(3) . 1_564 ?
C17 N4 Ni1 125.3(3) . 1_564 ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2B 120.2 . . ?
C3 C2 H2B 120.2 . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 N2 124.5(4) . . ?
C2 C3 N2 118.0(4) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4B 120.6 . . ?
C5 C4 H4B 120.6 . . ?
N1 C5 C4 124.6(4) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
O1 C6 N2 123.0(4) . . ?
O1 C6 C7 122.1(4) . . ?
N2 C6 C7 114.9(5) . . ?
C12 C7 C8 119.9(4) . . ?
C12 C7 C6 117.5(5) . . ?
C8 C7 C6 122.6(4) . . ?
C7 C8 C9 119.6(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 C13 121.4(4) . . ?
C9 C10 C13 118.5(5) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C7 C12 C11 120.6(5) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
O2 C13 N3 118.5(10) . . ?
O2' C13 N3 127.3(13) . . ?
O2 C13 C10 125.8(11) . . ?
O2' C13 C10 116.6(12) . . ?
N3 C13 C10 114.5(4) . . ?
C18 C14 C15 117.5(4) . . ?
C18 C14 N3 124.4(4) . . ?
C15 C14 N3 118.0(3) . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
N4 C16 C15 124.2(4) . . ?
N4 C16 H16A 117.9 . . ?
C15 C16 H16A 117.9 . . ?
N4 C17 C18 123.7(4) . . ?
N4 C17 H17A 118.1 . . ?
C18 C17 H17A 118.1 . . ?
C14 C18 C17 119.0(4) . . ?
C14 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
O3 C19 O4 119.7(3) . . ?
O3 C19 C20 120.6(3) . . ?
O4 C19 C20 119.6(3) . . ?
O3 C19 Ni1 61.47(18) . . ?
O4 C19 Ni1 58.54(18) . . ?
C20 C19 Ni1 172.1(3) . . ?
C21 C20 C25 120.2(4) . . ?
C21 C20 C19 120.9(3) . . ?
C25 C20 C19 118.9(3) . . ?
C20 C21 C22 122.6(4) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 115.0(3) . . ?
C23 C22 C27 127.1(5) . . ?
C21 C22 C27 117.9(5) . . ?
C23 C22 C27' 120.3(5) . . ?
C21 C22 C27' 124.8(5) . . ?
C24 C23 C22 123.4(4) . . ?
C24 C23 H23A 118.3 . . ?
C22 C23 H23A 118.3 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 C26 120.4(4) . . ?
C23 C24 C26 120.3(3) . . ?
C20 C25 C24 119.4(4) . . ?
C20 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
O6 C26 O5 125.0(4) . . ?
O6 C26 C24 119.0(3) . . ?
O5 C26 C24 115.9(3) . . ?
C28 C27 C22 110.9(9) . . ?
C28 C27 C29 118.50(12) . . ?
C22 C27 C29 108.4(9) . . ?
C28 C27 C30 93.6(10) . . ?
C22 C27 C30 106.5(9) . . ?
C29 C27 C30 117.85(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C27' C28' 109.4(7) . . ?
C22 C27' C29' 111.1(7) . . ?
C28' C27' C29' 118.43(12) . . ?
C22 C27' C30' 105.8(7) . . ?
C28' C27' C30' 92.3(8) . . ?
C29' C27' C30' 117.85(12) . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27' C30' H30D 109.5 . . ?
C27' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?

_refine_diff_density_max         1.133
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2019243'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 N2 O5 Zn'
_chemical_formula_weight         444.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   21.5344(3)
_cell_length_b                   10.25750(10)
_cell_length_c                   18.2419(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.4191(6)
_cell_angle_gamma                90
_cell_volume                     4011.43(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.28

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.884
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17359
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.900
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3955
_reflns_number_gt                3387
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0441P)²+7.0761P] 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         3955
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Zn Zn 0.52798(2) 0.88027(2) 0.57510(2) 0.02765(11) Uani 1 1 d . . . . .
O1 O 0.67796(11) 0.5514(2) 0.54800(17) 0.0768(8) Uani 1 1 d . . . . .
O2 O 0.56475(8) 0.94540(16) 0.66781(9) 0.0340(4) Uani 1 1 d . . . . .
O3 O 0.58188(11) 1.12983(17) 0.61052(10) 0.0449(5) Uani 1 1 d . . . . .
O4 O 0.57616(9) 1.14718(17) 0.99160(10) 0.0393(4) Uani 1 1 d . . . . .
O5 O 0.55474(8) 0.95768(16) 0.93617(9) 0.0332(4) Uani 1 1 d . . . . .
N1 N 0.51344(10) 0.6863(2) 0.59586(12) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.60826(11) 0.39469(19) 0.57096(13) 0.0391(5) Uani 1 1 d . . . . .
H2A H 0.602101 0.311910 0.572124 0.047 Uiso 1 1 calc R U . . .
C1 C 0.46745(16) 0.6353(3) 0.6293(2) 0.0673(11) Uani 1 1 d . . . . .
H1A H 0.435671 0.689031 0.642751 0.081 Uiso 1 1 calc R U . . .
C2 C 0.46555(19) 0.5046(4) 0.6445(3) 0.0996(18) Uani 1 1 d . . . . .
H2B H 0.432650 0.470730 0.668010 0.120 Uiso 1 1 calc R U . . .
C3 C 0.51219(16) 0.4233(3) 0.6250(2) 0.0679(11) Uani 1 1 d . . . . .
H3A H 0.510837 0.334340 0.634601 0.081 Uiso 1 1 calc R U . . .
C4 C 0.56057(12) 0.4757(2) 0.59122(15) 0.0355(6) Uani 1 1 d . . . . .
C5 C 0.55893(13) 0.6084(2) 0.57678(16) 0.0368(6) Uani 1 1 d . . . . .
H5A H 0.590955 0.644780 0.552711 0.044 Uiso 1 1 calc R U . . .
C6 C 0.66355(14) 0.4367(2) 0.54957(17) 0.0428(7) Uani 1 1 d . . . . .
C7 C 0.70740(12) 0.3356(2) 0.52589(15) 0.0361(6) Uani 1 1 d . . . . .
C8 C 0.77007(13) 0.3673(2) 0.53021(17) 0.0429(7) Uani 1 1 d . . . . .
H8A H 0.783524 0.446575 0.550759 0.051 Uiso 1 1 calc R U . . .
C9 C 0.81268(13) 0.2833(3) 0.50455(16) 0.0406(6) Uani 1 1 d . . . . .
H9A H 0.854696 0.305623 0.507495 0.061 Uiso 1 1 calc R U . . .
C10 C 0.58353(11) 1.0635(2) 0.66704(13) 0.0282(5) Uani 1 1 d . . . . .
C11 C 0.60734(11) 1.1177(2) 0.74051(13) 0.0272(5) Uani 1 1 d . . . . .
C12 C 0.58579(11) 1.0664(2) 0.80374(13) 0.0276(5) Uani 1 1 d . . . . .
H12A H 0.558065 0.996695 0.800578 0.033 Uiso 1 1 calc R U . . .
C13 C 0.60585(11) 1.1199(2) 0.87170(13) 0.0278(5) Uani 1 1 d . . . . .
C14 C 0.57710(11) 1.0712(2) 0.93774(13) 0.0274(5) Uani 1 1 d . . . . .
C15 C 0.65058(12) 1.2186(2) 0.87684(14) 0.0331(6) Uani 1 1 d . . . . .
H15A H 0.663857 1.253589 0.922695 0.040 Uiso 1 1 calc R U . . .
C16 C 0.67571(12) 1.2658(2) 0.81422(14) 0.0343(6) Uani 1 1 d . . . . .
C17 C 0.65160(12) 1.2164(2) 0.74662(14) 0.0322(5) Uani 1 1 d . . . . .
H17A H 0.665577 1.250715 0.703928 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7255(5) 1.3757(9) 0.8180(5) 0.0377(18) Uani 0.646(8) 1 d . . P A 1
C19 C 0.7758(4) 1.3373(8) 0.8823(5) 0.0914(19) Uani 0.646(8) 1 d . . P A 1
H19A H 0.793984 1.254889 0.871491 0.137 Uiso 0.646(8) 1 calc R U P A 1
H19B H 0.807746 1.402825 0.887310 0.137 Uiso 0.646(8) 1 calc R U P A 1
H19C H 0.756400 1.330745 0.927426 0.137 Uiso 0.646(8) 1 calc R U P A 1
C20 C 0.7011(3) 1.5013(7) 0.8400(5) 0.0914(19) Uani 0.646(8) 1 d . . P A 1
H20A H 0.681682 1.490890 0.884897 0.137 Uiso 0.646(8) 1 calc R U P A 1
H20B H 0.734762 1.562756 0.847674 0.137 Uiso 0.646(8) 1 calc R U P A 1
H20C H 0.671000 1.532771 0.802017 0.137 Uiso 0.646(8) 1 calc R U P A 1
C21 C 0.7563(3) 1.3875(7) 0.7482(4) 0.0914(19) Uani 0.646(8) 1 d . . P A 1
H21A H 0.771806 1.303822 0.735069 0.137 Uiso 0.646(8) 1 calc R U P A 1
H21B H 0.726512 1.418167 0.709577 0.137 Uiso 0.646(8) 1 calc R U P A 1
H21C H 0.790273 1.448152 0.755235 0.137 Uiso 0.646(8) 1 calc R U P A 1
C18' C 0.7340(10) 1.3486(17) 0.8220(11) 0.037(5) Uiso 0.354(8) 1 d . . P A 2
C19' C 0.7604(7) 1.3846(13) 0.9005(7) 0.074(4) Uiso 0.354(8) 1 d . . P A 2
H19D H 0.727112 1.414063 0.927942 0.110 Uiso 0.354(8) 1 calc R U P A 2
H19E H 0.779777 1.309425 0.924186 0.110 Uiso 0.354(8) 1 calc R U P A 2
H19F H 0.790677 1.452811 0.898557 0.110 Uiso 0.354(8) 1 calc R U P A 2
C20' C 0.7091(6) 1.4852(13) 0.7786(8) 0.088(4) Uiso 0.354(8) 1 d . . P A 2
H20D H 0.675294 1.521713 0.802549 0.132 Uiso 0.354(8) 1 calc R U P A 2
H20E H 0.742681 1.546916 0.779848 0.132 Uiso 0.354(8) 1 calc R U P A 2
H20F H 0.694982 1.465310 0.728297 0.132 Uiso 0.354(8) 1 calc R U P A 2
C21' C 0.7852(5) 1.3034(11) 0.7800(6) 0.060(3) Uiso 0.354(8) 1 d . . P A 2
H21D H 0.820057 1.361630 0.788344 0.091 Uiso 0.354(8) 1 calc R U P A 2
H21E H 0.797668 1.217253 0.795957 0.091 Uiso 0.354(8) 1 calc R U P A 2
H21F H 0.771239 1.301757 0.728491 0.091 Uiso 0.354(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O2 1.9184(17) . ?
Zn O4 1.9428(17) 6_575 ?
Zn O5 1.9431(16) 2_656 ?
Zn N1 2.055(2) . ?
O1 C6 1.218(3) . ?
O2 C10 1.278(3) . ?
O3 C10 1.233(3) . ?
O4 C14 1.256(3) . ?
O5 C14 1.260(3) . ?
N1 C1 1.319(4) . ?
N1 C5 1.336(3) . ?
N2 C6 1.358(4) . ?
N2 C4 1.398(3) . ?
N2 H2A 0.8600 . ?
C1 C2 1.370(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.369(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.494(4) . ?
C7 C8 1.383(4) . ?
C7 C9 1.392(4) 7_656 ?
C8 C9 1.373(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.496(3) . ?
C11 C12 1.387(3) . ?
C11 C17 1.388(3) . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9300 . ?
C13 C15 1.395(3) . ?
C13 C14 1.491(3) . ?
C15 C16 1.396(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.388(4) . ?
C16 C18' 1.51(2) . ?
C16 C18 1.553(8) . ?
C17 H17A 0.9300 . ?
C18 C20 1.462(12) . ?
C18 C21 1.494(12) . ?
C18 C19 1.570(13) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18' C21' 1.48(2) . ?
C18' C19' 1.53(3) . ?
C18' C20' 1.67(2) . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn O4 122.35(8) . 6_575 ?
O2 Zn O5 104.41(7) . 2_656 ?
O4 Zn O5 121.89(8) 6_575 2_656 ?
O2 Zn N1 103.42(8) . . ?
O4 Zn N1 96.09(8) 6_575 . ?
O5 Zn N1 105.13(8) 2_656 . ?
C10 O2 Zn 115.17(16) . . ?
C14 O4 Zn 124.95(15) . 6_576 ?
C14 O5 Zn 136.46(16) . 2_656 ?
C1 N1 C5 118.9(2) . . ?
C1 N1 Zn 127.14(19) . . ?
C5 N1 Zn 113.78(17) . . ?
C6 N2 C4 125.0(2) . . ?
C6 N2 H2A 117.5 . . ?
C4 N2 H2A 117.5 . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2B 119.9 . . ?
C3 C2 H2B 119.9 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 N2 119.6(2) . . ?
C5 C4 N2 122.7(2) . . ?
N1 C5 C4 123.0(2) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
O1 C6 N2 123.1(2) . . ?
O1 C6 C7 119.6(3) . . ?
N2 C6 C7 117.3(2) . . ?
C8 C7 C9 119.6(2) . 7_656 ?
C8 C7 C6 117.4(2) . . ?
C9 C7 C6 122.9(2) 7_656 . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C7 119.6(3) . 7_656 ?
C8 C9 H9A 120.2 . . ?
C7 C9 H9A 120.2 7_656 . ?
O3 C10 O2 123.2(2) . . ?
O3 C10 C11 121.6(2) . . ?
O2 C10 C11 115.1(2) . . ?
C12 C11 C17 119.4(2) . . ?
C12 C11 C10 119.4(2) . . ?
C17 C11 C10 121.2(2) . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C15 120.1(2) . . ?
C12 C13 C14 118.2(2) . . ?
C15 C13 C14 121.7(2) . . ?
O4 C14 O5 123.9(2) . . ?
O4 C14 C13 117.6(2) . . ?
O5 C14 C13 118.6(2) . . ?
C13 C15 C16 121.0(2) . . ?
C13 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C17 C16 C15 117.3(2) . . ?
C17 C16 C18' 121.8(8) . . ?
C15 C16 C18' 120.0(8) . . ?
C17 C16 C18 120.2(4) . . ?
C15 C16 C18 122.3(4) . . ?
C16 C17 C11 122.3(2) . . ?
C16 C17 H17A 118.9 . . ?
C11 C17 H17A 118.9 . . ?
C20 C18 C21 111.2(7) . . ?
C20 C18 C16 112.8(7) . . ?
C21 C18 C16 112.4(6) . . ?
C20 C18 C19 104.8(7) . . ?
C21 C18 C19 109.1(8) . . ?
C16 C18 C19 106.0(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21' C18' C16 115.4(14) . . ?
C21' C18' C19' 109.3(14) . . ?
C16 C18' C19' 117.0(14) . . ?
C21' C18' C20' 103.8(13) . . ?
C16 C18' C20' 101.5(12) . . ?
C19' C18' C20' 108.4(13) . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C18' C21' H21D 109.5 . . ?
C18' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C18' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.060

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2019242'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-10 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 H38 N4 Ni O9'
_chemical_formula_weight         693.38

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

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

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

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

_cell_length_a                   14.5085(5)
_cell_length_b                   16.3024(5)
_cell_length_c                   15.6590(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.583(2)
_cell_angle_gamma                90
_cell_volume                     3394.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6504
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      23.29

_exptl_crystal_description       Plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24815
_diffrn_reflns_av_unetI/netI     0.1136
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6661
_reflns_number_gt                3665
_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)+(0.1049P)²] 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         6661
_refine_ls_number_parameters     419
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2023
_refine_ls_wR_factor_gt          0.1721
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_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
Ni Ni 0.74714(4) 0.79083(3) 0.85005(4) 0.0346(2) Uani 1 1 d . . . . .
O1 O 0.4385(4) 0.4869(3) 0.8824(5) 0.135(2) Uani 1 1 d . . . . .
O2 O 0.5950(4) 0.1084(3) 1.0806(3) 0.1071(19) Uani 1 1 d . . . . .
O3 O 0.8496(2) 0.72192(19) 0.9586(2) 0.0445(8) Uani 1 1 d . . . . .
O4 O 0.8404(2) 0.7023(2) 0.8178(2) 0.0443(8) Uani 1 1 d . . . . .
O5 O 1.1691(2) 0.65367(19) 1.2254(2) 0.0422(8) Uani 1 1 d . . . . .
O6 O 1.2726(2) 0.5621(2) 1.2064(2) 0.0539(10) Uani 1 1 d . . . . .
O7 O 0.8584(3) 0.8775(2) 0.8710(2) 0.0586(10) Uani 1 1 d D . . . .
H7C H 0.8461 0.9194 0.8177 0.070 Uiso 1 1 d R U . A .
N1 N 0.6255(3) 0.7105(2) 0.8144(3) 0.0381(9) Uani 1 1 d . . . . .
N2 N 0.5648(3) 0.4954(2) 0.8350(3) 0.0547(12) Uani 1 1 d . . . . .
H2A H 0.6117 0.4690 0.8263 0.066 Uiso 1 1 calc R U . . .
N3 N 0.6351(3) 0.0686(2) 0.9625(3) 0.0520(12) Uani 1 1 d . . . . .
H3A H 0.6429 0.0859 0.9139 0.062 Uiso 1 1 calc R U . . .
N4 N 0.6974(3) -0.1433(2) 0.9347(2) 0.0408(10) Uani 1 1 d . . . . .
C1 C 0.5325(4) 0.7410(3) 0.7706(4) 0.0515(14) Uani 1 1 d . . . . .
H1A H 0.5256 0.7971 0.7595 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4480(4) 0.6945(3) 0.7417(5) 0.0661(18) Uani 1 1 d . . . . .
H2B H 0.3855 0.7184 0.7089 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4554(4) 0.6115(4) 0.7613(5) 0.0748(19) Uani 1 1 d . . . . .
H3B H 0.3983 0.5787 0.7429 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5498(4) 0.5788(3) 0.8089(4) 0.0462(13) Uani 1 1 d . . . . .
C5 C 0.6320(4) 0.6295(3) 0.8337(3) 0.0400(12) Uani 1 1 d . . . . .
H5A H 0.6954 0.6069 0.8655 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5092(5) 0.4553(4) 0.8728(5) 0.081(2) Uani 1 1 d . . . . .
C7 C 0.5390(4) 0.3688(3) 0.9043(5) 0.0642(17) Uani 1 1 d . . . . .
C8 C 0.5791(5) 0.3155(3) 0.8623(5) 0.076(2) Uani 1 1 d . . . . .
H8A H 0.5918 0.3330 0.8115 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6018(5) 0.2348(3) 0.8935(5) 0.078(2) Uani 1 1 d . . . . .
H9A H 0.6276 0.1986 0.8628 0.094 Uiso 1 1 calc R U . . .
C10 C 0.5856(4) 0.2094(3) 0.9700(4) 0.0561(15) Uani 1 1 d . . . . .
C11 C 0.5493(5) 0.2647(4) 1.0147(5) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.5419 0.2491 1.0687 0.101 Uiso 1 1 calc R U . . .
C12 C 0.5237(6) 0.3430(4) 0.9808(6) 0.095(2) Uani 1 1 d . . . . .
H12A H 0.4957 0.3788 1.0102 0.114 Uiso 1 1 calc R U . . .
C13 C 0.6061(5) 0.1247(3) 1.0097(4) 0.0610(16) Uani 1 1 d . . . . .
C14 C 0.6542(4) -0.0149(3) 0.9836(3) 0.0430(12) Uani 1 1 d . . . . .
C15 C 0.6507(5) -0.0529(3) 1.0629(4) 0.0628(16) Uani 1 1 d . . . . .
H15A H 0.6350 -0.0234 1.1061 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6716(5) -0.1365(3) 1.0739(4) 0.0631(17) Uani 1 1 d . . . . .
H16A H 0.6701 -0.1636 1.1255 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6940(4) -0.1785(3) 1.0113(4) 0.0530(14) Uani 1 1 d . . . . .
H17A H 0.7077 -0.2342 1.0211 0.064 Uiso 1 1 calc R U . . .
C18 C 0.6784(3) -0.0628(3) 0.9227(3) 0.0395(12) Uani 1 1 d . . . . .
H18A H 0.6818 -0.0377 0.8706 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8844(3) 0.6905(3) 0.9044(3) 0.0359(11) Uani 1 1 d . . . . .
C20 C 0.9799(3) 0.6418(3) 0.9431(3) 0.0361(11) Uani 1 1 d . . . . .
C21 C 1.0384(3) 0.6442(3) 1.0382(3) 0.0341(11) Uani 1 1 d . . . . .
H21A H 1.0173 0.6745 1.0774 0.041 Uiso 1 1 calc R U . . .
C22 C 1.1280(3) 0.6013(3) 1.0744(3) 0.0313(10) Uani 1 1 d . . . . .
C23 C 1.1573(3) 0.5560(3) 1.0141(3) 0.0390(12) Uani 1 1 d . . . . .
H23A H 1.2170 0.5264 1.0387 0.047 Uiso 1 1 calc R U . . .
C24 C 1.1013(3) 0.5534(3) 0.9193(3) 0.0360(11) Uani 1 1 d . . . . .
C25 C 1.0121(3) 0.5979(3) 0.8854(3) 0.0394(12) Uani 1 1 d . . . . .
H25A H 0.9731 0.5980 0.8216 0.047 Uiso 1 1 calc R U . . .
C26 C 1.1942(3) 0.6050(3) 1.1756(3) 0.0363(11) Uani 1 1 d . . . . .
C27 C 1.1392(4) 0.5078(3) 0.8538(3) 0.0468(13) Uani 1 1 d . . . . .
C28 C 1.0522(4) 0.4747(4) 0.7681(4) 0.081(2) Uani 1 1 d . . . . .
H28A H 1.0125 0.4379 0.7874 0.121 Uiso 1 1 calc R U . . .
H28B H 1.0109 0.5195 0.7339 0.121 Uiso 1 1 calc R U . . .
H28C H 1.0783 0.4460 0.7291 0.121 Uiso 1 1 calc R U . . .
C29 C 1.2054(6) 0.4344(4) 0.9025(4) 0.091(2) Uani 1 1 d . . . . .
H29A H 1.1671 0.3965 0.9222 0.137 Uiso 1 1 calc R U . . .
H29B H 1.2283 0.4075 0.8600 0.137 Uiso 1 1 calc R U . . .
H29C H 1.2624 0.4531 0.9558 0.137 Uiso 1 1 calc R U . . .
C30 C 1.2017(5) 0.5655(4) 0.8242(5) 0.0789(19) Uani 1 1 d . . . . .
H30A H 1.2563 0.5861 0.8783 0.118 Uiso 1 1 calc R U . . .
H30B H 1.2280 0.5368 0.7853 0.118 Uiso 1 1 calc R U . . .
H30C H 1.1606 0.6104 0.7901 0.118 Uiso 1 1 calc R U . . .
C31 C 0.9613(5) 0.8837(10) 0.9265(13) 0.123(9) Uani 0.65(3) 1 d D . P A 1
H31A H 0.9860 0.9355 0.9153 0.184 Uiso 0.65(3) 1 calc R U P A 1
H31B H 0.9722 0.8798 0.9910 0.184 Uiso 0.65(3) 1 calc R U P A 1
H31C H 0.9965 0.8400 0.9113 0.184 Uiso 0.65(3) 1 calc R U P A 1
C31' C 0.918(2) 0.9144(19) 0.9560(10) 0.132(13) Uiso 0.35(3) 1 d D . P A 2
H31D H 0.9636 0.9524 0.9467 0.198 Uiso 0.35(3) 1 calc R U P A 2
H31E H 0.8755 0.9432 0.9799 0.198 Uiso 0.35(3) 1 calc R U P A 2
H31F H 0.9553 0.8731 0.9997 0.198 Uiso 0.35(3) 1 calc R U P A 2
O8 O 0.7754(3) 0.5977(3) 0.6722(3) 0.0771(12) Uani 1 1 d . . . . .
H8C H 0.7988 0.6242 0.7232 0.093 Uiso 1 1 d R U . . .
C32 C 0.6772(6) 0.6207(7) 0.6182(6) 0.150(4) Uani 1 1 d . . . . .
H32A H 0.6671 0.6767 0.6315 0.225 Uiso 1 1 calc R U . . .
H32B H 0.6317 0.5859 0.6321 0.225 Uiso 1 1 calc R U . . .
H32C H 0.6649 0.6156 0.5534 0.225 Uiso 1 1 calc R U . . .
O9 O 0.2164(12) 0.7973(10) 0.7659(12) 0.388(9) Uiso 1 1 d D . . . .
H9C H 0.2760 0.8162 0.7894 0.466 Uiso 1 1 d R U . . .
C33 C 0.1695(19) 0.809(2) 0.8275(15) 0.55(2) Uiso 1 1 d D . . . .
H33A H 0.2173 0.8312 0.8852 0.828 Uiso 1 1 calc R U . . .
H33B H 0.1441 0.7581 0.8389 0.828 Uiso 1 1 calc R U . . .
H33C H 0.1149 0.8475 0.8007 0.828 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
Ni O5 2.035(3) 4_575 ?
Ni N4 2.047(4) 1_565 ?
Ni O7 2.070(3) . ?
Ni O3 2.083(3) . ?
Ni N1 2.086(4) . ?
Ni O4 2.171(3) . ?
Ni C19 2.451(5) . ?
O1 C6 1.211(7) . ?
O2 C13 1.212(6) . ?
O3 C19 1.257(5) . ?
O4 C19 1.261(5) . ?
O5 C26 1.263(5) . ?
O5 Ni 2.035(3) 4_676 ?
O6 C26 1.256(5) . ?
O7 C31 1.3996(11) . ?
O7 C31' 1.3999(11) . ?
O7 H7C 1.0377 . ?
N1 C1 1.341(6) . ?
N1 C5 1.349(5) . ?
N2 C6 1.346(7) . ?
N2 C4 1.412(6) . ?
N2 H2A 0.8600 . ?
N3 C13 1.346(6) . ?
N3 C14 1.402(5) . ?
N3 H3A 0.8600 . ?
N4 C18 1.340(5) . ?
N4 C17 1.349(6) . ?
N4 Ni 2.047(4) 1_545 ?
C1 C2 1.355(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.383(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(7) . ?
C3 H3B 0.9300 . ?
C4 C5 1.373(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.500(7) . ?
C7 C8 1.354(8) . ?
C7 C12 1.368(8) . ?
C8 C9 1.396(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.369(7) . ?
C10 C13 1.494(7) . ?
C11 C12 1.375(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C18 1.382(6) . ?
C14 C15 1.407(6) . ?
C15 C16 1.392(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.336(7) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.498(6) . ?
C20 C25 1.373(6) . ?
C20 C21 1.389(6) . ?
C21 C22 1.383(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.392(6) . ?
C22 C26 1.490(6) . ?
C23 C24 1.379(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.391(6) . ?
C24 C27 1.535(6) . ?
C25 H25A 0.9300 . ?
C27 C30 1.503(7) . ?
C27 C28 1.527(7) . ?
C27 C29 1.533(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
O8 C32 1.386(8) . ?
O8 H8C 0.8501 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O9 C33 1.4004(10) . ?
O9 H9C 0.8501 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Ni N4 100.52(14) 4_575 1_565 ?
O5 Ni O7 87.01(13) 4_575 . ?
N4 Ni O7 89.63(15) 1_565 . ?
O5 Ni O3 164.55(13) 4_575 . ?
N4 Ni O3 94.36(13) 1_565 . ?
O7 Ni O3 88.98(13) . . ?
O5 Ni N1 86.31(13) 4_575 . ?
N4 Ni N1 91.33(15) 1_565 . ?
O7 Ni N1 173.32(14) . . ?
O3 Ni N1 97.54(14) . . ?
O5 Ni O4 103.41(12) 4_575 . ?
N4 Ni O4 155.85(13) 1_565 . ?
O7 Ni O4 88.38(14) . . ?
O3 Ni O4 61.54(12) . . ?
N1 Ni O4 93.42(14) . . ?
O5 Ni C19 133.83(14) 4_575 . ?
N4 Ni C19 124.95(15) 1_565 . ?
O7 Ni C19 85.80(15) . . ?
O3 Ni C19 30.84(13) . . ?
N1 Ni C19 99.04(15) . . ?
O4 Ni C19 30.91(13) . . ?
C19 O3 Ni 91.0(3) . . ?
C19 O4 Ni 86.9(3) . . ?
C26 O5 Ni 133.1(3) . 4_676 ?
C31 O7 Ni 135.9(5) . . ?
C31' O7 Ni 126.1(13) . . ?
C31 O7 H7C 104.4 . . ?
C31' O7 H7C 108.9 . . ?
Ni O7 H7C 116.8 . . ?
C1 N1 C5 116.2(4) . . ?
C1 N1 Ni 118.4(3) . . ?
C5 N1 Ni 125.4(3) . . ?
C6 N2 C4 123.0(4) . . ?
C6 N2 H2A 118.5 . . ?
C4 N2 H2A 118.5 . . ?
C13 N3 C14 127.3(4) . . ?
C13 N3 H3A 116.4 . . ?
C14 N3 H3A 116.4 . . ?
C18 N4 C17 117.5(4) . . ?
C18 N4 Ni 122.0(3) . 1_545 ?
C17 N4 Ni 120.1(3) . 1_545 ?
N1 C1 C2 123.7(5) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2B 120.2 . . ?
C3 C2 H2B 120.2 . . ?
C4 C3 C2 118.1(5) . . ?
C4 C3 H3B 121.0 . . ?
C2 C3 H3B 121.0 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 N2 118.8(4) . . ?
C3 C4 N2 122.3(5) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
O1 C6 N2 122.4(5) . . ?
O1 C6 C7 120.4(5) . . ?
N2 C6 C7 117.2(5) . . ?
C8 C7 C12 118.8(5) . . ?
C8 C7 C6 124.5(6) . . ?
C12 C7 C6 116.8(6) . . ?
C7 C8 C9 121.4(6) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 C13 116.7(5) . . ?
C9 C10 C13 124.5(5) . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C7 C12 C11 120.5(6) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
O2 C13 N3 122.7(5) . . ?
O2 C13 C10 120.4(5) . . ?
N3 C13 C10 116.9(5) . . ?
C18 C14 N3 117.8(4) . . ?
C18 C14 C15 118.0(4) . . ?
N3 C14 C15 124.2(4) . . ?
C16 C15 C14 117.2(5) . . ?
C16 C15 H15A 121.4 . . ?
C14 C15 H15A 121.4 . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 N4 122.7(5) . . ?
C16 C17 H17A 118.6 . . ?
N4 C17 H17A 118.6 . . ?
N4 C18 C14 123.5(4) . . ?
N4 C18 H18A 118.3 . . ?
C14 C18 H18A 118.3 . . ?
O3 C19 O4 119.7(4) . . ?
O3 C19 C20 119.9(4) . . ?
O4 C19 C20 120.3(4) . . ?
O3 C19 Ni 58.2(2) . . ?
O4 C19 Ni 62.2(2) . . ?
C20 C19 Ni 170.2(3) . . ?
C25 C20 C21 119.8(4) . . ?
C25 C20 C19 120.9(4) . . ?
C21 C20 C19 119.2(4) . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 C26 121.0(4) . . ?
C23 C22 C26 120.2(4) . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23A 118.7 . . ?
C22 C23 H23A 118.7 . . ?
C23 C24 C25 116.9(4) . . ?
C23 C24 C27 121.4(4) . . ?
C25 C24 C27 121.7(4) . . ?
C20 C25 C24 122.1(4) . . ?
C20 C25 H25A 119.0 . . ?
C24 C25 H25A 119.0 . . ?
O6 C26 O5 123.6(4) . . ?
O6 C26 C22 119.0(4) . . ?
O5 C26 C22 117.4(4) . . ?
C30 C27 C28 109.8(5) . . ?
C30 C27 C29 107.9(5) . . ?
C28 C27 C29 107.2(5) . . ?
C30 C27 C24 108.9(4) . . ?
C28 C27 C24 111.5(4) . . ?
C29 C27 C24 111.5(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O7 C31' H31D 109.5 . . ?
O7 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
O7 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C32 O8 H8C 111.3 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O9 H9C 109.9 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.648
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.081

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2019241'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2020-07-27 deposited with the CCDC.	2020-09-10 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            'C39 H42 N6 Ni O11.50'
_chemical_formula_weight         837.49

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   31.829(3)
_cell_length_b                   9.6745(10)
_cell_length_c                   25.802(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.736(6)
_cell_angle_gamma                90
_cell_volume                     7430.6(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9865
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.15

_exptl_crystal_description       Plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22561
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.688
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7302
_reflns_number_gt                5426
_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)+(0.0618P)²+19.8758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7302
_refine_ls_number_parameters     555
_refine_ls_number_restraints     810
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.064
_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
Ni Ni 0.62219(2) 0.66199(4) 0.87084(2) 0.01983(13) Uani 1 1 d . . . . .
O1 O 0.46343(9) 0.8345(3) 0.82283(15) 0.0547(9) Uani 1 1 d . . . . .
O2 O 0.28633(9) 0.9961(3) 0.90796(14) 0.0531(8) Uani 1 1 d . . . . .
O3 O 0.60371(8) -0.0112(3) 0.96951(11) 0.0352(6) Uani 1 1 d . . . . .
O4 O 0.64142(7) 0.6231(3) 0.80481(9) 0.0283(5) Uani 1 1 d . . . . .
O5 O 0.59092(10) 0.4699(3) 0.75559(12) 0.0557(9) Uani 1 1 d . . . . .
O6 O 0.56825(9) 0.5105(4) 0.54621(12) 0.0673(11) Uani 1 1 d . . . . .
O7 O 0.63007(8) 0.4357(3) 0.53569(9) 0.0341(6) Uani 1 1 d . . . . .
O8 O 0.56010(8) 0.5672(3) 0.83006(10) 0.0304(6) Uani 1 1 d . . . . .
H8C H 0.5619 0.5192 0.8033 0.037 Uiso 1 1 d R U . . .
H8D H 0.5404 0.6293 0.8166 0.037 Uiso 1 1 d R U . . .
O9 O 0.60442(9) 0.7046(3) 0.94074(11) 0.0285(6) Uani 1 1 d . . . . .
H9C H 0.6097(15) 0.649(5) 0.970(2) 0.053(14) Uiso 1 1 d . . . . .
H9D H 0.6001(16) 0.776(6) 0.950(2) 0.058(16) Uiso 1 1 d . . . . .
O10 O 0.5000 0.7150(5) 0.7500 0.0514(11) Uani 1 2 d S T P . .
H10C H 0.4880 0.7696 0.7666 0.062 Uiso 1 1 d R U . . .
O11 O 0.48580(11) 0.4571(5) 0.56086(15) 0.0842(13) Uani 1 1 d . . . . .
H11B H 0.4696 0.4739 0.5274 0.101 Uiso 1 1 d R U . . .
H11C H 0.5081 0.4077 0.5616 0.101 Uiso 1 1 d R U . . .
O12 O 0.51756(10) 0.3440(3) 0.67461(14) 0.0575(8) Uani 1 1 d . . . . .
H12C H 0.5390 0.3899 0.6971 0.069 Uiso 1 1 d R U . . .
H12D H 0.5043 0.3946 0.6467 0.069 Uiso 1 1 d R U . . .
N1 N 0.59304(9) 0.8568(3) 0.84037(11) 0.0250(6) Uani 1 1 d . . . . .
N2 N 0.49276(9) 1.0491(3) 0.83872(12) 0.0293(7) Uani 1 1 d . . . . .
H2A H 0.4880 1.1336 0.8454 0.035 Uiso 1 1 calc R U . . .
N3 N 0.30335(9) 1.2232(3) 0.91401(12) 0.0262(6) Uani 1 1 d . . . . .
H3A H 0.3230 1.2834 0.9132 0.031 Uiso 1 1 calc R U . . .
N4 N 0.18628(8) 1.2579(3) 0.90765(11) 0.0218(6) Uani 1 1 d . . . . .
N5 N 0.64051(9) 0.4627(3) 0.90708(11) 0.0233(6) Uani 1 1 d . . . . .
N6 N 0.58353(10) 0.2136(3) 0.96545(13) 0.0326(7) Uani 1 1 d . . . . .
H6A H 0.5640 0.2699 0.9694 0.039 Uiso 1 1 calc R U . . .
C1 C 0.61128(12) 0.9481(4) 0.81587(15) 0.0329(7) Uani 1 1 d . U . . .
H1A H 0.6373 0.9239 0.8096 0.040 Uiso 1 1 calc R U . . .
C2 C 0.59287(12) 1.0776(4) 0.79949(16) 0.0379(8) Uani 1 1 d . U . . .
H2B H 0.6070 1.1401 0.7837 0.046 Uiso 1 1 calc R U . . .
C3 C 0.55343(12) 1.1129(4) 0.80681(16) 0.0352(7) Uani 1 1 d . U . . .
H3B H 0.5407 1.1997 0.7964 0.042 Uiso 1 1 calc R U . . .
C4 C 0.53313(11) 1.0170(4) 0.82982(15) 0.0289(7) Uani 1 1 d . U . . .
C5 C 0.55477(11) 0.8919(4) 0.84726(14) 0.0276(7) Uani 1 1 d . U . . .
H5A H 0.5420 0.8291 0.8647 0.033 Uiso 1 1 calc R U . . .
C6 C 0.46130(12) 0.9537(4) 0.83725(17) 0.0362(7) Uani 1 1 d . U . . .
C7 C 0.42313(12) 0.9977(4) 0.85477(16) 0.0345(7) Uani 1 1 d . U . . .
C8 C 0.41421(14) 1.1315(4) 0.8641(2) 0.0480(8) Uani 1 1 d . U . . .
H8B H 0.4324 1.2023 0.8597 0.058 Uiso 1 1 calc R U . . .
C9 C 0.37777(14) 1.1619(4) 0.88013(19) 0.0469(8) Uani 1 1 d . U . . .
H9B H 0.3711 1.2538 0.8843 0.056 Uiso 1 1 calc R U . . .
C10 C 0.35171(12) 1.0608(4) 0.88984(16) 0.0324(7) Uani 1 1 d . U . . .
C11 C 0.36150(13) 0.9273(4) 0.88193(19) 0.0446(8) Uani 1 1 d . U . . .
H11A H 0.3445 0.8563 0.8888 0.054 Uiso 1 1 calc R U . . .
C12 C 0.39630(13) 0.8958(4) 0.86385(19) 0.0462(8) Uani 1 1 d . U . . .
H12A H 0.4018 0.8040 0.8577 0.055 Uiso 1 1 calc R U . . .
C13 C 0.31127(12) 1.0887(4) 0.90522(16) 0.0320(7) Uani 1 1 d . U . . .
C14 C 0.26519(10) 1.2709(3) 0.92435(13) 0.0227(6) Uani 1 1 d . U . . .
C15 C 0.26971(11) 1.3794(3) 0.96103(14) 0.0249(6) Uani 1 1 d . U . . .
H15A H 0.2976 1.4200 0.9790 0.030 Uiso 1 1 calc R U . . .
C16 C 0.23213(11) 1.4255(3) 0.97026(14) 0.0252(6) Uani 1 1 d . U . . .
H16A H 0.2342 1.4991 0.9942 0.030 Uiso 1 1 calc R U . . .
C17 C 0.19147(11) 1.3619(3) 0.94373(14) 0.0245(6) Uani 1 1 d . U . . .
H17A H 0.1665 1.3925 0.9512 0.029 Uiso 1 1 calc R U . . .
C18 C 0.22285(10) 1.2153(3) 0.89771(13) 0.0223(6) Uani 1 1 d . U . . .
H18A H 0.2197 1.1455 0.8718 0.027 Uiso 1 1 calc R U . . .
C19 C 0.68020(11) 0.4008(4) 0.91717(15) 0.0285(7) Uani 1 1 d . U . . .
H19A H 0.7012 0.4421 0.9046 0.034 Uiso 1 1 calc R U . . .
C20 C 0.69098(12) 0.2779(4) 0.94556(16) 0.0343(7) Uani 1 1 d . U . . .
H20A H 0.7191 0.2388 0.9524 0.041 Uiso 1 1 calc R U . . .
C21 C 0.66066(12) 0.2122(4) 0.96404(16) 0.0334(7) Uani 1 1 d . U . . .
H21A H 0.6682 0.1310 0.9845 0.040 Uiso 1 1 calc R U . . .
C22 C 0.61846(11) 0.2712(4) 0.95106(14) 0.0270(6) Uani 1 1 d . U . . .
C23 C 0.61016(11) 0.3971(4) 0.92322(14) 0.0261(6) Uani 1 1 d . U . . .
H23A H 0.5821 0.4378 0.9154 0.031 Uiso 1 1 calc R U . . .
C24 C 0.57788(11) 0.0780(4) 0.97368(15) 0.0275(6) Uani 1 1 d . U . . .
C25 C 0.53726(11) 0.0413(4) 0.98757(14) 0.0271(7) Uani 1 1 d . U . . .
C26 C 0.51356(13) 0.1357(4) 1.00601(18) 0.0395(8) Uani 1 1 d . U . . .
H26A H 0.5226 0.2277 1.0106 0.047 Uiso 1 1 calc R U . . .
C27 C 0.47623(13) 0.0951(4) 1.01788(17) 0.0393(8) Uani 1 1 d . U . . .
H27A H 0.4601 0.1604 1.0296 0.059 Uiso 1 1 calc R U . . .
C28 C 0.62357(12) 0.5495(4) 0.76281(14) 0.0311(7) Uani 1 1 d . U . . .
C29 C 0.64335(12) 0.5573(4) 0.71758(14) 0.0284(6) Uani 1 1 d . U . . .
C30 C 0.61760(12) 0.5245(4) 0.66337(14) 0.0287(6) Uani 1 1 d . U . . .
H30A H 0.5876 0.4999 0.6544 0.034 Uiso 1 1 calc R U . . .
C31 C 0.63652(11) 0.5282(4) 0.62247(14) 0.0272(6) Uani 1 1 d . U . . .
C32 C 0.68143(11) 0.5641(4) 0.63682(14) 0.0281(6) Uani 1 1 d . U . . .
H32A H 0.6941 0.5642 0.6094 0.034 Uiso 1 1 calc R U . . .
C33 C 0.70815(11) 0.6001(4) 0.69063(14) 0.0293(6) Uani 1 1 d . U . . .
C34 C 0.68781(12) 0.5968(4) 0.73043(15) 0.0321(7) Uani 1 1 d . U . . .
H34A H 0.7046 0.6218 0.7667 0.039 Uiso 1 1 calc R U . . .
C35 C 0.60920(11) 0.4895(4) 0.56353(14) 0.0287(7) Uani 1 1 d . U . . .
C36 C 0.75766(12) 0.6401(4) 0.70529(15) 0.0348(7) Uani 1 1 d . U . . .
C37 C 0.7596(3) 0.7719(10) 0.6724(4) 0.0495(16) Uani 0.514(5) 1 d . U P A 1
H37A H 0.7434 0.8449 0.6822 0.074 Uiso 0.514(5) 1 calc R U P A 1
H37B H 0.7903 0.7992 0.6811 0.074 Uiso 0.514(5) 1 calc R U P A 1
H37C H 0.7462 0.7534 0.6334 0.074 Uiso 0.514(5) 1 calc R U P A 1
C38 C 0.7821(3) 0.5296(10) 0.6905(4) 0.0515(16) Uani 0.514(5) 1 d . U P A 1
H38A H 0.7674 0.5062 0.6521 0.077 Uiso 0.514(5) 1 calc R U P A 1
H38B H 0.8123 0.5595 0.6965 0.077 Uiso 0.514(5) 1 calc R U P A 1
H38C H 0.7829 0.4499 0.7130 0.077 Uiso 0.514(5) 1 calc R U P A 1
C39 C 0.7800(3) 0.6809(10) 0.7663(3) 0.0430(15) Uani 0.514(5) 1 d . U P A 1
H39A H 0.7632 0.7540 0.7750 0.065 Uiso 0.514(5) 1 calc R U P A 1
H39B H 0.7808 0.6024 0.7894 0.065 Uiso 0.514(5) 1 calc R U P A 1
H39C H 0.8101 0.7120 0.7729 0.065 Uiso 0.514(5) 1 calc R U P A 1
C37' C 0.7703(3) 0.6669(11) 0.6540(4) 0.0462(16) Uani 0.486(5) 1 d . U P A 2
H37D H 0.7625 0.5878 0.6300 0.069 Uiso 0.486(5) 1 calc R U P A 2
H37E H 0.7544 0.7465 0.6345 0.069 Uiso 0.486(5) 1 calc R U P A 2
H37F H 0.8021 0.6833 0.6654 0.069 Uiso 0.486(5) 1 calc R U P A 2
C38' C 0.7884(3) 0.5123(10) 0.7349(4) 0.0494(16) Uani 0.486(5) 1 d . U P A 2
H38D H 0.7803 0.4328 0.7112 0.074 Uiso 0.486(5) 1 calc R U P A 2
H38E H 0.8194 0.5347 0.7424 0.074 Uiso 0.486(5) 1 calc R U P A 2
H38F H 0.7841 0.4924 0.7692 0.074 Uiso 0.486(5) 1 calc R U P A 2
C39' C 0.7699(3) 0.7619(11) 0.7414(4) 0.0518(17) Uani 0.486(5) 1 d . U P A 2
H39D H 0.8010 0.7833 0.7495 0.078 Uiso 0.486(5) 1 calc R U P A 2
H39E H 0.7517 0.8390 0.7230 0.078 Uiso 0.486(5) 1 calc R U P A 2
H39F H 0.7649 0.7430 0.7752 0.078 Uiso 0.486(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni O4 2.039(2) . ?
Ni O8 2.093(2) . ?
Ni O9 2.113(2) . ?
Ni N1 2.125(3) . ?
Ni N5 2.132(3) . ?
Ni N4 2.133(3) 3_545 ?
O1 C6 1.221(4) . ?
O2 C13 1.215(4) . ?
O3 C24 1.223(4) . ?
O4 C28 1.252(4) . ?
O5 C28 1.253(4) . ?
O6 C35 1.236(4) . ?
O7 C35 1.251(4) . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8499 . ?
O9 H9C 0.89(5) . ?
O9 H9D 0.76(5) . ?
O10 H10C 0.8501 . ?
O11 H11B 0.8502 . ?
O11 H11C 0.8501 . ?
O12 H12C 0.8493 . ?
O12 H12D 0.8489 . ?
N1 C1 1.333(4) . ?
N1 C5 1.335(4) . ?
N2 C6 1.353(5) . ?
N2 C4 1.417(4) . ?
N2 H2A 0.8600 . ?
N3 C13 1.360(5) . ?
N3 C14 1.411(4) . ?
N3 H3A 0.8600 . ?
N4 C17 1.341(4) . ?
N4 C18 1.342(4) . ?
N4 Ni 2.133(3) 3_455 ?
N5 C19 1.338(4) . ?
N5 C23 1.339(4) . ?
N6 C24 1.351(4) . ?
N6 C22 1.406(4) . ?
N6 H6A 0.8600 . ?
C1 C2 1.384(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.387(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.500(5) . ?
C7 C8 1.365(5) . ?
C7 C12 1.377(5) . ?
C8 C9 1.394(5) . ?
C8 H8B 0.9300 . ?
C9 C10 1.361(5) . ?
C9 H9B 0.9300 . ?
C10 C11 1.361(5) . ?
C10 C13 1.500(4) . ?
C11 C12 1.380(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 C18 1.386(4) . ?
C14 C15 1.386(5) . ?
C15 C16 1.374(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.374(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.374(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.387(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.391(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.501(4) . ?
C25 C26 1.373(5) . ?
C25 C27 1.379(5) 5_657 ?
C26 C27 1.385(5) . ?
C26 H26A 0.9300 . ?
C27 C25 1.379(5) 5_657 ?
C27 H27A 0.9300 . ?
C28 C29 1.511(4) . ?
C29 C30 1.384(5) . ?
C29 C34 1.388(5) . ?
C30 C31 1.388(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.388(5) . ?
C31 C35 1.508(5) . ?
C32 C33 1.391(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.395(5) . ?
C33 C36 1.534(5) . ?
C34 H34A 0.9300 . ?
C36 C38 1.452(9) . ?
C36 C39' 1.466(10) . ?
C36 C39 1.533(8) . ?
C36 C37' 1.537(9) . ?
C36 C37 1.545(9) . ?
C36 C38' 1.595(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ni O8 90.49(9) . . ?
O4 Ni O9 178.11(10) . . ?
O8 Ni O9 91.39(10) . . ?
O4 Ni N1 94.34(10) . . ?
O8 Ni N1 89.53(10) . . ?
O9 Ni N1 85.92(11) . . ?
O4 Ni N5 94.77(10) . . ?
O8 Ni N5 83.52(10) . . ?
O9 Ni N5 85.20(11) . . ?
N1 Ni N5 168.59(10) . . ?
O4 Ni N4 85.97(9) . 3_545 ?
O8 Ni N4 176.40(9) . 3_545 ?
O9 Ni N4 92.16(10) . 3_545 ?
N1 Ni N4 90.14(11) . 3_545 ?
N5 Ni N4 97.35(10) . 3_545 ?
C28 O4 Ni 130.5(2) . . ?
Ni O8 H8C 109.0 . . ?
Ni O8 H8D 109.0 . . ?
H8C O8 H8D 107.8 . . ?
Ni O9 H9C 125(3) . . ?
Ni O9 H9D 125(4) . . ?
H9C O9 H9D 107(4) . . ?
H11B O11 H11C 109.3 . . ?
H12C O12 H12D 108.5 . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Ni 123.8(2) . . ?
C5 N1 Ni 118.4(2) . . ?
C6 N2 C4 123.4(3) . . ?
C6 N2 H2A 118.3 . . ?
C4 N2 H2A 118.3 . . ?
C13 N3 C14 124.6(3) . . ?
C13 N3 H3A 117.7 . . ?
C14 N3 H3A 117.7 . . ?
C17 N4 C18 117.4(3) . . ?
C17 N4 Ni 119.9(2) . 3_455 ?
C18 N4 Ni 122.6(2) . 3_455 ?
C19 N5 C23 117.6(3) . . ?
C19 N5 Ni 125.7(2) . . ?
C23 N5 Ni 116.7(2) . . ?
C24 N6 C22 126.0(3) . . ?
C24 N6 H6A 117.0 . . ?
C22 N6 H6A 117.0 . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2B 120.3 . . ?
C1 C2 H2B 120.3 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3B 120.6 . . ?
C4 C3 H3B 120.6 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 N2 120.8(3) . . ?
C5 C4 N2 120.9(3) . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
O1 C6 N2 122.2(3) . . ?
O1 C6 C7 119.9(3) . . ?
N2 C6 C7 117.9(3) . . ?
C8 C7 C12 117.9(3) . . ?
C8 C7 C6 124.3(4) . . ?
C12 C7 C6 117.7(3) . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H8B 120.0 . . ?
C9 C8 H8B 120.0 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9B 119.1 . . ?
C8 C9 H9B 119.1 . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 C13 118.3(3) . . ?
C9 C10 C13 123.8(3) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C7 C12 C11 121.3(4) . . ?
C7 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
O2 C13 N3 122.2(3) . . ?
O2 C13 C10 121.5(3) . . ?
N3 C13 C10 116.3(3) . . ?
C18 C14 C15 118.7(3) . . ?
C18 C14 N3 122.0(3) . . ?
C15 C14 N3 119.3(3) . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
N4 C17 C16 123.0(3) . . ?
N4 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
N4 C18 C14 122.9(3) . . ?
N4 C18 H18A 118.6 . . ?
C14 C18 H18A 118.6 . . ?
N5 C19 C20 122.1(3) . . ?
N5 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 117.7(3) . . ?
C20 C21 H21A 121.2 . . ?
C22 C21 H21A 121.2 . . ?
C21 C22 C23 118.4(3) . . ?
C21 C22 N6 124.2(3) . . ?
C23 C22 N6 117.4(3) . . ?
N5 C23 C22 123.3(3) . . ?
N5 C23 H23A 118.3 . . ?
C22 C23 H23A 118.3 . . ?
O3 C24 N6 122.7(3) . . ?
O3 C24 C25 121.1(3) . . ?
N6 C24 C25 116.2(3) . . ?
C26 C25 C27 118.8(3) . 5_657 ?
C26 C25 C24 123.4(3) . . ?
C27 C25 C24 117.8(3) 5_657 . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C25 C27 C26 120.6(3) 5_657 . ?
C25 C27 H27A 119.7 5_657 . ?
C26 C27 H27A 119.7 . . ?
O4 C28 O5 125.2(3) . . ?
O4 C28 C29 117.0(3) . . ?
O5 C28 C29 117.8(3) . . ?
C30 C29 C34 119.6(3) . . ?
C30 C29 C28 120.6(3) . . ?
C34 C29 C28 119.8(3) . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 C35 120.2(3) . . ?
C30 C31 C35 120.7(3) . . ?
C31 C32 C33 122.5(3) . . ?
C31 C32 H32A 118.8 . . ?
C33 C32 H32A 118.8 . . ?
C32 C33 C34 116.7(3) . . ?
C32 C33 C36 121.4(3) . . ?
C34 C33 C36 121.9(3) . . ?
C29 C34 C33 122.0(3) . . ?
C29 C34 H34A 119.0 . . ?
C33 C34 H34A 119.0 . . ?
O6 C35 O7 124.6(3) . . ?
O6 C35 C31 118.8(3) . . ?
O7 C35 C31 116.7(3) . . ?
C38 C36 C39 111.3(6) . . ?
C38 C36 C33 110.4(4) . . ?
C39' C36 C33 112.2(5) . . ?
C39 C36 C33 112.4(4) . . ?
C39' C36 C37' 108.6(6) . . ?
C33 C36 C37' 113.0(4) . . ?
C38 C36 C37 109.5(6) . . ?
C39 C36 C37 104.9(5) . . ?
C33 C36 C37 108.0(4) . . ?
C39' C36 C38' 109.8(6) . . ?
C33 C36 C38' 109.0(4) . . ?
C37' C36 C38' 103.9(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37' H37D 109.5 . . ?
C36 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C36 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C36 C38' H38D 109.5 . . ?
C36 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C36 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C36 C39' H39D 109.5 . . ?
C36 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C36 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.075

