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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_LCF-15_auto_sqd
_database_code_depnum_ccdc_archive 'CCDC 2245208'
loop_
_audit_author_name
_audit_author_address
'Hong-Ru Fu'
;Luoyang Normal University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H46 Cd2 N6 O10'
_chemical_formula_sum            'C56 H46 Cd2 N6 O10'
_chemical_formula_weight         1187.79
_chemical_absolute_configuration ads
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6443(3)
_cell_length_b                   17.6700(6)
_cell_length_c                   36.6530(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6246.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8420
_cell_measurement_theta_min      3.6920
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blcok
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20715
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.264
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_full    0.870
_reflns_Friedel_fraction_max     0.667
_reflns_number_gt                10286
_reflns_number_total             13045
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 
;
 Flack x determined using 2892 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.050(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         13045
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1212P)²+0.7181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2237
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01Z) \\sim Ueq, Uanis(C021) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C020) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C01V) \\sim Ueq, Uanis(C01Z) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C01H(H01H)
3.b Secondary CH2 refined with riding coordinates:
 C01Y(H01V,H01X), C021(H02D,H02E)
3.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01G(H01G),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01W(H01W)
3.d Idealised Me refined as rotating group:
 C01V(H01C,H01E,H01F), C020(H02A,H02B,H02C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.77921(6) 0.65248(3) 0.27114(2) 0.03753(12) Uani 1 1 d . . . . .
Cd02 Cd 0.76754(5) 0.45999(3) 0.20741(2) 0.03683(12) Uani 1 1 d . . . . .
O003 O -0.1094(6) 0.5637(3) 0.23898(15) 0.0504(16) Uani 1 1 d . . . . .
O004 O 0.0040(6) 0.4784(3) 0.21041(19) 0.0630(19) Uani 1 1 d . . . . .
O005 O 0.5737(6) 0.5241(4) 0.22006(16) 0.0602(18) Uani 1 1 d . . . . .
N006 N 0.7509(8) 0.3911(4) 0.26066(17) 0.0480(18) Uani 1 1 d . . . . .
N007 N 0.7186(8) 0.4716(4) 0.65279(17) 0.0509(18) Uani 1 1 d . . . . .
O008 O 0.8887(7) 0.7462(4) 0.23228(18) 0.067(2) Uani 1 1 d . . . . .
O009 O 0.5860(6) 0.5872(4) 0.27375(18) 0.0588(18) Uani 1 1 d . . . . .
N00A N 0.7305(8) -0.2447(4) 0.30832(18) 0.0526(19) Uani 1 1 d . . . . .
N00B N 0.3650(8) -0.0985(4) 0.67480(18) 0.052(2) Uani 1 1 d . . . . .
O00C O 0.6762(8) 0.7210(4) 0.21847(19) 0.077(2) Uani 1 1 d . . . . .
N00D N 0.7847(9) 0.7590(4) 0.2128(2) 0.061(2) Uani 1 1 d . . . . .
C00E C 0.6585(9) 0.1712(4) 0.46839(19) 0.043(2) Uani 1 1 d . . . . .
C00F C 0.8582(9) 0.3340(5) 0.3124(2) 0.052(2) Uani 1 1 d . . . . .
H00F H 0.9384 0.3194 0.3246 0.062 Uiso 1 1 calc R . . . .
C00G C 0.0030(7) 0.5378(5) 0.2264(2) 0.0416(18) Uani 1 1 d . . . . .
C00H C 0.7124(9) 0.2793(4) 0.36418(19) 0.0435(19) Uani 1 1 d . . . . .
C00I C 0.6816(9) 0.2064(4) 0.4315(2) 0.043(2) Uani 1 1 d . . . . .
C00J C 0.6657(9) 0.2231(4) 0.49989(19) 0.042(2) Uani 1 1 d . . . . .
C00K C 0.6883(9) 0.3746(5) 0.5919(2) 0.048(2) Uani 1 1 d . . . . .
C00L C 0.6308(10) 0.0969(5) 0.4714(2) 0.046(2) Uani 1 1 d . . . . .
C00M C 0.6771(10) 0.3221(5) 0.55996(19) 0.046(2) Uani 1 1 d . . . . .
C00N C 0.7245(9) 0.3197(4) 0.32825(19) 0.0418(18) Uani 1 1 d . . . . .
C00O C 0.6286(9) 0.3752(5) 0.2754(3) 0.058(3) Uani 1 1 d . . . . .
H00O H 0.5491 0.3867 0.2621 0.070 Uiso 1 1 calc R . . . .
C00P C 0.8159(9) 0.2815(5) 0.3902(2) 0.047(2) Uani 1 1 d . . . . .
H00P H 0.8988 0.3059 0.3846 0.057 Uiso 1 1 calc R . . . .
C00Q C 0.8669(9) 0.3696(5) 0.2789(2) 0.053(2) Uani 1 1 d . . . . .
H00Q H 0.9535 0.3790 0.2687 0.064 Uiso 1 1 calc R . . . .
C00R C 0.6460(10) 0.0408(5) 0.4415(2) 0.053(2) Uani 1 1 d . . . . .
C00S C 0.5976(10) 0.2350(5) 0.3704(2) 0.051(2) Uani 1 1 d . . . . .
H00S H 0.5317 0.2286 0.3521 0.061 Uiso 1 1 calc R . . . .
C00T C 0.5249(8) 0.5679(5) 0.2448(2) 0.045(2) Uani 1 1 d . . . . .
C00U C 0.4920(10) -0.0036(5) 0.5720(2) 0.052(2) Uani 1 1 d . . . . .
C00V C 0.3776(8) 0.6008(5) 0.2373(3) 0.051(2) Uani 1 1 d . . . . .
C00W C 0.7326(11) 0.2022(5) 0.5310(2) 0.055(2) Uani 1 1 d . . . . .
H00W H 0.7765 0.1554 0.5328 0.066 Uiso 1 1 calc R . . . .
C00X C 0.5848(10) 0.0634(5) 0.5068(2) 0.050(2) Uani 1 1 d . . . . .
C00Y C 0.4173(10) 0.0509(5) 0.5557(2) 0.058(2) Uani 1 1 d . . . . .
H00Y H 0.3351 0.0665 0.5666 0.069 Uiso 1 1 calc R . . . .
C00Z C 0.8012(9) 0.2496(4) 0.4236(2) 0.049(2) Uani 1 1 d . . . . .
H00Z H 0.8694 0.2561 0.4413 0.058 Uiso 1 1 calc R . . . .
N010 N 0.7500(13) 0.3158(6) 0.1683(3) 0.099(4) Uani 1 1 d . . . . .
C011 C 0.6158(10) 0.3453(5) 0.5276(2) 0.048(2) Uani 1 1 d . . . . .
H011 H 0.5780 0.3936 0.5256 0.058 Uiso 1 1 calc R . . . .
C012 C 0.6116(10) 0.2956(5) 0.4983(2) 0.049(2) Uani 1 1 d . . . . .
H012 H 0.5707 0.3117 0.4767 0.059 Uiso 1 1 calc R . . . .
C013 C 0.7333(11) 0.2543(5) 0.5610(2) 0.060(3) Uani 1 1 d . . . . .
H013 H 0.7762 0.2392 0.5825 0.072 Uiso 1 1 calc R . . . .
C014 C 0.5792(9) 0.1988(5) 0.4048(2) 0.047(2) Uani 1 1 d . . . . .
H014 H 0.5000 0.1703 0.4094 0.057 Uiso 1 1 calc R . . . .
C015 C 0.6586(11) 0.0056(5) 0.5244(2) 0.062(3) Uani 1 1 d . . . . .
H015 H 0.7422 -0.0110 0.5146 0.075 Uiso 1 1 calc R . . . .
C016 C 0.7064(11) -0.1354(5) 0.3608(2) 0.064(3) Uani 1 1 d . . . . .
C017 C 0.4476(10) -0.0360(5) 0.6074(2) 0.055(2) Uani 1 1 d . . . . .
O018 O 0.6584(16) 0.3641(5) 0.1751(3) 0.172(5) Uani 1 1 d . . . . .
C019 C 0.7706(10) 0.0346(5) 0.4223(3) 0.063(3) Uani 1 1 d . . . . .
H019 H 0.8418 0.0686 0.4273 0.076 Uiso 1 1 calc R . . . .
C01A C 0.7278(12) 0.3488(5) 0.6277(2) 0.072(3) Uani 1 1 d . . . . .
H01A H 0.7478 0.2979 0.6314 0.086 Uiso 1 1 calc R . . . .
C01B C 0.6099(11) -0.0265(6) 0.5554(2) 0.064(3) Uani 1 1 d . . . . .
H01B H 0.6598 -0.0661 0.5657 0.077 Uiso 1 1 calc R . . . .
C01C C 0.6807(10) -0.0740(5) 0.3886(2) 0.056(2) Uani 1 1 d . . . . .
C01D C 0.6129(9) 0.3428(6) 0.3090(2) 0.061(3) Uani 1 1 d . . . . .
H01D H 0.5246 0.3366 0.3187 0.073 Uiso 1 1 calc R . . . .
O01E O 0.7845(12) 0.8028(5) 0.1869(2) 0.114(3) Uani 1 1 d . . . . .
O01F O 0.7327(12) 0.2568(5) 0.1498(3) 0.128(4) Uani 1 1 d . . . . .
C01G C 0.4584(11) 0.0855(5) 0.5228(2) 0.055(2) Uani 1 1 d . . . . .
H01G H 0.4031 0.1222 0.5119 0.066 Uiso 1 1 calc R . . . .
C01H C 0.1325(9) 0.5884(5) 0.2292(3) 0.055(2) Uani 1 1 d . . . . .
H01H H 0.1066 0.6350 0.2420 0.066 Uiso 1 1 calc R . . . .
C01I C 0.7912(11) -0.0211(6) 0.3961(3) 0.072(3) Uani 1 1 d . . . . .
H01I H 0.8748 -0.0242 0.3835 0.086 Uiso 1 1 calc R . . . .
C01J C 0.6934(12) 0.4985(5) 0.6196(2) 0.067(3) Uani 1 1 d . . . . .
H01J H 0.6915 0.5506 0.6163 0.080 Uiso 1 1 calc R . . . .
C01K C 0.6686(12) 0.4500(5) 0.5884(2) 0.062(3) Uani 1 1 d . . . . .
H01K H 0.6396 0.4705 0.5663 0.074 Uiso 1 1 calc R . . . .
C01L C 0.7361(15) 0.3956(6) 0.6550(2) 0.089(4) Uani 1 1 d . . . . .
H01L H 0.7554 0.3753 0.6779 0.107 Uiso 1 1 calc R . . . .
C01M C 0.3119(13) -0.0333(5) 0.6636(2) 0.069(3) Uani 1 1 d . . . . .
H01M H 0.2431 -0.0091 0.6770 0.083 Uiso 1 1 calc R . . . .
C01N C 0.3615(13) -0.0015(6) 0.6310(3) 0.082(4) Uani 1 1 d . . . . .
H01N H 0.3326 0.0473 0.6253 0.099 Uiso 1 1 calc R . . . .
C01O C 0.8099(12) -0.1390(6) 0.3382(3) 0.107(4) Uani 1 1 d . . . . .
H01O H 0.8782 -0.1021 0.3403 0.128 Uiso 1 1 calc R . . . .
C01P C 0.6101(10) -0.1950(6) 0.3579(3) 0.071(3) Uani 1 1 d . . . . .
H01P H 0.5342 -0.1985 0.3734 0.085 Uiso 1 1 calc R . . . .
C01Q C 0.8259(12) -0.1903(5) 0.3128(3) 0.071(3) Uani 1 1 d . . . . .
H01Q H 0.9036 -0.1890 0.2978 0.085 Uiso 1 1 calc R . . . .
C01R C 0.5441(11) -0.0086(6) 0.4336(3) 0.076(3) Uani 1 1 d . . . . .
H01R H 0.4605 -0.0038 0.4460 0.091 Uiso 1 1 calc R . . . .
C01S C 0.5560(11) -0.0662(6) 0.4081(3) 0.078(3) Uani 1 1 d . . . . .
H01S H 0.4825 -0.0991 0.4039 0.094 Uiso 1 1 calc R . . . .
C01T C 0.4605(11) -0.1356(6) 0.6536(3) 0.069(3) Uani 1 1 d . . . . .
H01T H 0.4970 -0.1819 0.6610 0.083 Uiso 1 1 calc R . . . .
C01U C 0.5020(12) -0.1019(6) 0.6205(3) 0.073(3) Uani 1 1 d . . . . .
H01U H 0.5701 -0.1259 0.6068 0.088 Uiso 1 1 calc R . . . .
C01V C 0.2796(12) 0.4732(6) 0.2493(4) 0.089(3) Uani 1 1 d . U . . .
H01C H 0.1988 0.4481 0.2586 0.134 Uiso 1 1 calc GR . . . .
H01E H 0.3579 0.4616 0.2644 0.134 Uiso 1 1 calc GR . . . .
H01F H 0.2974 0.4563 0.2248 0.134 Uiso 1 1 calc GR . . . .
C01W C 0.6329(10) -0.2465(5) 0.3316(3) 0.063(3) Uani 1 1 d . . . . .
H01W H 0.5719 -0.2872 0.3304 0.075 Uiso 1 1 calc R . . . .
O01X O 0.8517(12) 0.3399(8) 0.1785(4) 0.207(6) Uani 1 1 d . . . . .
C01Y C 0.1854(15) 0.6093(10) 0.1923(4) 0.140(6) Uani 1 1 d . . . . .
H01V H 0.1573 0.5722 0.1743 0.169 Uiso 1 1 calc R . . . .
H01X H 0.1509 0.6586 0.1850 0.169 Uiso 1 1 calc R . . . .
C01Z C 0.2569(15) 0.5529(7) 0.2492(4) 0.099(3) Uani 1 1 d . U . . .
C020 C 0.361(2) 0.6748(9) 0.2555(4) 0.140(6) Uani 1 1 d . U . . .
H02A H 0.4306 0.6803 0.2740 0.210 Uiso 1 1 calc GR . . . .
H02B H 0.2707 0.6776 0.2665 0.210 Uiso 1 1 calc GR . . . .
H02C H 0.3708 0.7146 0.2379 0.210 Uiso 1 1 calc GR . . . .
C021 C 0.3360(16) 0.6106(11) 0.1962(4) 0.129(5) Uani 1 1 d . U . . .
H02D H 0.3719 0.6582 0.1870 0.155 Uiso 1 1 calc R . . . .
H02E H 0.3763 0.5700 0.1818 0.155 Uiso 1 1 calc R . . . .
C5 C 0.213(2) 0.5539(16) 0.2925(5) 0.216(10) Uani 1 1 d . U . . .
H5A H 0.2171 0.6048 0.3016 0.323 Uiso 1 1 calc GR . . . .
H5B H 0.2755 0.5226 0.3061 0.323 Uiso 1 1 calc GR . . . .
H5C H 0.1201 0.5349 0.2951 0.323 Uiso 1 1 calc GR . . . .


_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
Cd01 O003 2.237(5) 1_655 ?
Cd01 O008 2.427(7) . ?
Cd01 O009 2.194(6) . ?
Cd01 N00A 2.320(7) 1_565 ?
Cd01 N00B 2.350(7) 4_556 ?
Cd01 O00C 2.486(7) . ?
Cd02 O003 2.471(6) 1_655 ?
Cd02 O004 2.306(5) 1_655 ?
Cd02 O005 2.234(6) . ?
Cd02 N006 2.306(6) . ?
Cd02 N007 2.343(6) 2_664 ?
Cd02 C00G 2.745(8) 1_655 ?
Cd02 O018 2.321(11) . ?
Cd02 O01X 2.506(14) . ?
O003 Cd01 2.238(5) 1_455 ?
O003 Cd02 2.471(6) 1_455 ?
O003 C00G 1.263(9) . ?
O004 Cd02 2.306(5) 1_455 ?
O004 C00G 1.203(10) . ?
O005 C00T 1.284(10) . ?
N006 C00O 1.327(11) . ?
N006 C00Q 1.358(11) . ?
N007 Cd02 2.343(6) 2_665 ?
N007 C01J 1.327(11) . ?
N007 C01L 1.356(12) . ?
O008 N00D 1.252(10) . ?
O009 C00T 1.259(10) . ?
N00A Cd01 2.320(7) 1_545 ?
N00A C01Q 1.340(12) . ?
N00A C01W 1.272(11) . ?
N00B Cd01 2.350(7) 4_456 ?
N00B C01M 1.326(12) . ?
N00B C01T 1.372(12) . ?
O00C N00D 1.261(11) . ?
N00D O01E 1.224(11) . ?
C00E C00I 1.505(10) . ?
C00E C00J 1.476(10) . ?
C00E C00L 1.344(11) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.436(12) . ?
C00F C00Q 1.384(12) . ?
C00G Cd02 2.745(8) 1_455 ?
C00G C01H 1.540(11) . ?
C00H C00N 1.502(10) . ?
C00H C00P 1.382(12) . ?
C00H C00S 1.375(12) . ?
C00I C00Z 1.413(12) . ?
C00I C014 1.397(11) . ?
C00J C00W 1.362(11) . ?
C00J C012 1.386(11) . ?
C00K C00M 1.496(11) . ?
C00K C01A 1.443(12) . ?
C00K C01K 1.351(12) . ?
C00L C00R 1.487(11) . ?
C00L C00X 1.491(11) . ?
C00M C011 1.388(11) . ?
C00M C013 1.316(12) . ?
C00N C01D 1.350(12) . ?
C00O H00O 0.9300 . ?
C00O C01D 1.368(12) . ?
C00P H00P 0.9300 . ?
C00P C00Z 1.356(11) . ?
C00Q H00Q 0.9300 . ?
C00R C019 1.396(13) . ?
C00R C01R 1.346(14) . ?
C00S H00S 0.9300 . ?
C00S C014 1.424(11) . ?
C00T C00V 1.559(11) . ?
C00U C00Y 1.343(13) . ?
C00U C017 1.482(12) . ?
C00U C01B 1.352(13) . ?
C00V C01Z 1.504(16) . ?
C00V C020 1.476(18) . ?
C00V C021 1.570(17) . ?
C00W H00W 0.9300 . ?
C00W C013 1.433(11) . ?
C00X C015 1.403(12) . ?
C00X C01G 1.409(13) . ?
C00Y H00Y 0.9300 . ?
C00Y C01G 1.407(12) . ?
C00Z H00Z 0.9300 . ?
N010 O018 1.252(16) . ?
N010 O01F 1.256(13) . ?
N010 O01X 1.133(15) . ?
C011 H011 0.9300 . ?
C011 C012 1.387(11) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01B 1.355(12) . ?
C016 C01C 1.509(12) . ?
C016 C01O 1.298(14) . ?
C016 C01P 1.409(13) . ?
C017 C01N 1.345(13) . ?
C017 C01U 1.364(14) . ?
C019 H019 0.9300 . ?
C019 C01I 1.391(13) . ?
C01A H01A 0.9300 . ?
C01A C01L 1.301(12) . ?
C01B H01B 0.9300 . ?
C01C C01I 1.444(13) . ?
C01C C01S 1.406(13) . ?
C01D H01D 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9800 . ?
C01H C01Y 1.491(16) . ?
C01H C01Z 1.540(16) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01K 1.449(12) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01N 1.402(13) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01O C01Q 1.311(13) . ?
C01P H01P 0.9300 . ?
C01P C01W 1.341(13) . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01S 1.386(14) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01T C01U 1.412(13) . ?
C01U H01U 0.9300 . ?
C01V H01C 0.9600 . ?
C01V H01E 0.9600 . ?
C01V H01F 0.9600 . ?
C01V C01Z 1.425(16) . ?
C01W H01W 0.9300 . ?
C01Y H01V 0.9700 . ?
C01Y H01X 0.9700 . ?
C01Y C021 1.46(2) . ?
C01Z C5 1.64(2) . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H02D 0.9700 . ?
C021 H02E 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
O003 Cd01 O008 87.7(2) 1_655 . ?
O003 Cd01 N00A 163.0(2) 1_655 1_565 ?
O003 Cd01 N00B 89.4(2) 1_655 4_556 ?
O003 Cd01 O00C 97.1(2) 1_655 . ?
O008 Cd01 O00C 52.1(2) . . ?
O009 Cd01 O003 93.6(2) . 1_655 ?
O009 Cd01 O008 139.0(2) . . ?
O009 Cd01 N00A 102.4(3) . 1_565 ?
O009 Cd01 N00B 92.8(3) . 4_556 ?
O009 Cd01 O00C 87.2(2) . . ?
N00A Cd01 O008 84.1(2) 1_565 . ?
N00A Cd01 N00B 83.9(2) 1_565 4_556 ?
N00A Cd01 O00C 89.7(2) 1_565 . ?
N00B Cd01 O008 128.2(3) 4_556 . ?
N00B Cd01 O00C 173.4(2) 4_556 . ?
O003 Cd02 C00G 27.4(2) 1_655 1_655 ?
O003 Cd02 O01X 132.1(3) 1_655 . ?
O004 Cd02 O003 53.0(2) 1_655 1_655 ?
O004 Cd02 N006 95.9(3) 1_655 . ?
O004 Cd02 N007 84.9(3) 1_655 2_664 ?
O004 Cd02 C00G 25.7(2) 1_655 1_655 ?
O004 Cd02 O018 125.2(4) 1_655 . ?
O004 Cd02 O01X 79.6(3) 1_655 . ?
O005 Cd02 O003 85.9(2) . 1_655 ?
O005 Cd02 O004 138.3(2) . 1_655 ?
O005 Cd02 N006 91.9(2) . . ?
O005 Cd02 N007 87.9(2) . 2_664 ?
O005 Cd02 C00G 112.7(2) . 1_655 ?
O005 Cd02 O018 95.5(4) . . ?
O005 Cd02 O01X 142.0(3) . . ?
N006 Cd02 O003 91.6(2) . 1_655 ?
N006 Cd02 N007 178.9(2) . 2_664 ?
N006 Cd02 C00G 96.1(2) . 1_655 ?
N006 Cd02 O018 90.9(3) . . ?
N006 Cd02 O01X 86.2(4) . . ?
N007 Cd02 O003 89.4(2) 2_664 1_655 ?
N007 Cd02 C00G 84.9(2) 2_664 1_655 ?
N007 Cd02 O01X 93.3(4) 2_664 . ?
O018 Cd02 O003 177.0(4) . 1_655 ?
O018 Cd02 N007 88.1(3) . 2_664 ?
O018 Cd02 C00G 150.6(4) . 1_655 ?
O018 Cd02 O01X 46.6(4) . . ?
O01X Cd02 C00G 105.3(3) . 1_655 ?
Cd01 O003 Cd02 122.4(2) 1_455 1_455 ?
C00G O003 Cd01 149.1(5) . 1_455 ?
C00G O003 Cd02 88.5(5) . 1_455 ?
C00G O004 Cd02 98.0(5) . 1_455 ?
C00T O005 Cd02 139.4(5) . . ?
C00O N006 Cd02 121.2(6) . . ?
C00O N006 C00Q 118.2(7) . . ?
C00Q N006 Cd02 120.4(6) . . ?
C01J N007 Cd02 127.5(6) . 2_665 ?
C01J N007 C01L 115.6(7) . . ?
C01L N007 Cd02 116.9(5) . 2_665 ?
N00D O008 Cd01 96.2(5) . . ?
C00T O009 Cd01 120.2(5) . . ?
C01Q N00A Cd01 119.6(6) . 1_545 ?
C01W N00A Cd01 121.6(6) . 1_545 ?
C01W N00A C01Q 116.4(8) . . ?
C01M N00B Cd01 118.6(6) . 4_456 ?
C01M N00B C01T 120.0(8) . . ?
C01T N00B Cd01 121.3(6) . 4_456 ?
N00D O00C Cd01 93.2(5) . . ?
O008 N00D O00C 118.4(7) . . ?
O01E N00D O008 123.8(9) . . ?
O01E N00D O00C 117.6(9) . . ?
C00J C00E C00I 116.1(6) . . ?
C00L C00E C00I 120.5(7) . . ?
C00L C00E C00J 123.4(7) . . ?
C00N C00F H00F 120.2 . . ?
C00Q C00F H00F 120.2 . . ?
C00Q C00F C00N 119.5(8) . . ?
O003 C00G Cd02 64.1(4) . 1_455 ?
O003 C00G C01H 117.5(7) . . ?
O004 C00G Cd02 56.3(4) . 1_455 ?
O004 C00G O003 120.0(7) . . ?
O004 C00G C01H 122.2(7) . . ?
C01H C00G Cd02 168.2(6) . 1_455 ?
C00P C00H C00N 122.4(7) . . ?
C00S C00H C00N 118.6(7) . . ?
C00S C00H C00P 118.9(7) . . ?
C00Z C00I C00E 121.8(7) . . ?
C014 C00I C00E 119.0(7) . . ?
C014 C00I C00Z 119.1(7) . . ?
C00W C00J C00E 120.6(7) . . ?
C00W C00J C012 117.6(7) . . ?
C012 C00J C00E 121.6(7) . . ?
C01A C00K C00M 122.3(7) . . ?
C01K C00K C00M 121.9(7) . . ?
C01K C00K C01A 115.7(7) . . ?
C00E C00L C00R 124.8(7) . . ?
C00E C00L C00X 121.3(7) . . ?
C00R C00L C00X 113.9(7) . . ?
C011 C00M C00K 121.0(7) . . ?
C013 C00M C00K 120.9(7) . . ?
C013 C00M C011 118.0(7) . . ?
C00F C00N C00H 120.5(7) . . ?
C01D C00N C00F 116.9(7) . . ?
C01D C00N C00H 122.6(8) . . ?
N006 C00O H00O 118.2 . . ?
N006 C00O C01D 123.6(8) . . ?
C01D C00O H00O 118.2 . . ?
C00H C00P H00P 118.8 . . ?
C00Z C00P C00H 122.4(8) . . ?
C00Z C00P H00P 118.8 . . ?
N006 C00Q C00F 121.0(8) . . ?
N006 C00Q H00Q 119.5 . . ?
C00F C00Q H00Q 119.5 . . ?
C019 C00R C00L 120.5(8) . . ?
C01R C00R C00L 121.3(9) . . ?
C01R C00R C019 118.0(8) . . ?
C00H C00S H00S 119.9 . . ?
C00H C00S C014 120.2(8) . . ?
C014 C00S H00S 119.9 . . ?
O005 C00T C00V 115.7(7) . . ?
O009 C00T O005 125.9(8) . . ?
O009 C00T C00V 118.4(8) . . ?
C00Y C00U C017 120.8(8) . . ?
C00Y C00U C01B 117.7(8) . . ?
C01B C00U C017 121.5(8) . . ?
C00T C00V C021 116.4(9) . . ?
C01Z C00V C00T 116.3(8) . . ?
C01Z C00V C021 98.1(10) . . ?
C020 C00V C00T 110.4(10) . . ?
C020 C00V C01Z 106.5(11) . . ?
C020 C00V C021 108.0(11) . . ?
C00J C00W H00W 121.0 . . ?
C00J C00W C013 118.0(8) . . ?
C013 C00W H00W 121.0 . . ?
C015 C00X C00L 122.5(8) . . ?
C015 C00X C01G 116.6(8) . . ?
C01G C00X C00L 120.7(8) . . ?
C00U C00Y H00Y 118.6 . . ?
C00U C00Y C01G 122.8(9) . . ?
C01G C00Y H00Y 118.6 . . ?
C00I C00Z H00Z 120.2 . . ?
C00P C00Z C00I 119.6(8) . . ?
C00P C00Z H00Z 120.2 . . ?
O018 N010 O01F 125.3(12) . . ?
O01X N010 O018 106.9(12) . . ?
O01X N010 O01F 127.3(14) . . ?
C00M C011 H011 120.4 . . ?
C012 C011 C00M 119.1(8) . . ?
C012 C011 H011 120.4 . . ?
C00J C012 C011 122.9(8) . . ?
C00J C012 H012 118.5 . . ?
C011 C012 H012 118.5 . . ?
C00M C013 C00W 124.2(8) . . ?
C00M C013 H013 117.9 . . ?
C00W C013 H013 117.9 . . ?
C00I C014 C00S 119.3(8) . . ?
C00I C014 H014 120.4 . . ?
C00S C014 H014 120.4 . . ?
C00X C015 H015 119.5 . . ?
C01B C015 C00X 121.0(9) . . ?
C01B C015 H015 119.5 . . ?
C01O C016 C01C 126.3(9) . . ?
C01O C016 C01P 114.9(9) . . ?
C01P C016 C01C 118.8(8) . . ?
C01N C017 C00U 124.5(9) . . ?
C01N C017 C01U 113.5(9) . . ?
C01U C017 C00U 121.7(8) . . ?
N010 O018 Cd02 106.1(10) . . ?
C00R C019 H019 119.1 . . ?
C01I C019 C00R 121.8(9) . . ?
C01I C019 H019 119.1 . . ?
C00K C01A H01A 119.4 . . ?
C01L C01A C00K 121.1(8) . . ?
C01L C01A H01A 119.4 . . ?
C00U C01B C015 123.0(9) . . ?
C00U C01B H01B 118.5 . . ?
C015 C01B H01B 118.5 . . ?
C01I C01C C016 118.1(8) . . ?
C01S C01C C016 123.7(8) . . ?
C01S C01C C01I 118.2(8) . . ?
C00N C01D C00O 120.6(8) . . ?
C00N C01D H01D 119.7 . . ?
C00O C01D H01D 119.7 . . ?
C00X C01G H01G 120.6 . . ?
C00Y C01G C00X 118.8(8) . . ?
C00Y C01G H01G 120.6 . . ?
C00G C01H H01H 108.2 . . ?
C01Y C01H C00G 111.3(9) . . ?
C01Y C01H H01H 108.2 . . ?
C01Y C01H C01Z 105.4(10) . . ?
C01Z C01H C00G 115.2(8) . . ?
C01Z C01H H01H 108.2 . . ?
C019 C01I C01C 118.9(9) . . ?
C019 C01I H01I 120.6 . . ?
C01C C01I H01I 120.6 . . ?
N007 C01J H01J 118.6 . . ?
N007 C01J C01K 122.8(8) . . ?
C01K C01J H01J 118.6 . . ?
C00K C01K C01J 119.1(8) . . ?
C00K C01K H01K 120.5 . . ?
C01J C01K H01K 120.5 . . ?
N007 C01L H01L 117.5 . . ?
C01A C01L N007 125.1(9) . . ?
C01A C01L H01L 117.5 . . ?
N00B C01M H01M 120.7 . . ?
N00B C01M C01N 118.7(10) . . ?
C01N C01M H01M 120.7 . . ?
C017 C01N C01M 125.2(10) . . ?
C017 C01N H01N 117.4 . . ?
C01M C01N H01N 117.4 . . ?
C016 C01O H01O 117.3 . . ?
C016 C01O C01Q 125.3(11) . . ?
C01Q C01O H01O 117.3 . . ?
C016 C01P H01P 121.5 . . ?
C01W C01P C016 117.0(9) . . ?
C01W C01P H01P 121.5 . . ?
N00A C01Q H01Q 119.9 . . ?
C01O C01Q N00A 120.2(10) . . ?
C01O C01Q H01Q 119.9 . . ?
C00R C01R H01R 118.0 . . ?
C00R C01R C01S 124.1(9) . . ?
C01S C01R H01R 118.0 . . ?
C01C C01S H01S 120.5 . . ?
C01R C01S C01C 119.1(9) . . ?
C01R C01S H01S 120.5 . . ?
N00B C01T H01T 120.8 . . ?
N00B C01T C01U 118.4(9) . . ?
C01U C01T H01T 120.8 . . ?
C017 C01U C01T 123.6(10) . . ?
C017 C01U H01U 118.2 . . ?
C01T C01U H01U 118.2 . . ?
H01C C01V H01E 109.5 . . ?
H01C C01V H01F 109.5 . . ?
H01E C01V H01F 109.5 . . ?
C01Z C01V H01C 109.5 . . ?
C01Z C01V H01E 109.5 . . ?
C01Z C01V H01F 109.5 . . ?
N00A C01W C01P 125.8(9) . . ?
N00A C01W H01W 117.1 . . ?
C01P C01W H01W 117.1 . . ?
N010 O01X Cd02 100.2(10) . . ?
C01H C01Y H01V 110.8 . . ?
C01H C01Y H01X 110.8 . . ?
H01V C01Y H01X 108.8 . . ?
C021 C01Y C01H 104.9(12) . . ?
C021 C01Y H01V 110.8 . . ?
C021 C01Y H01X 110.8 . . ?
C00V C01Z C01H 103.6(9) . . ?
C00V C01Z C5 118.3(13) . . ?
C01H C01Z C5 104.7(13) . . ?
C01V C01Z C00V 116.0(12) . . ?
C01V C01Z C01H 121.6(11) . . ?
C01V C01Z C5 92.8(13) . . ?
C00V C020 H02A 109.5 . . ?
C00V C020 H02B 109.5 . . ?
C00V C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C00V C021 H02D 109.6 . . ?
C00V C021 H02E 109.6 . . ?
C01Y C021 C00V 110.2(12) . . ?
C01Y C021 H02D 109.6 . . ?
C01Y C021 H02E 109.6 . . ?
H02D C021 H02E 108.1 . . ?
C01Z C5 H5A 109.5 . . ?
C01Z C5 H5B 109.5 . . ?
C01Z C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.039 0.250 0.000 829 207 ' '
2 -0.084 0.750 0.500 827 208 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_DCF-15_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2245209'
loop_
_audit_author_name
_audit_author_address
'Hong-Ru Fu'
;Luoyang Normal University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        DCF-15
_chemical_formula_moiety         'C55 H42 Cd2 N6 O10'
_chemical_formula_sum            'C55 H42 Cd2 N6 O10'
_chemical_formula_weight         1171.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6554(2)
_cell_length_b                   17.7129(4)
_cell_length_c                   36.6589(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6269.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6110
_cell_measurement_theta_min      3.4860
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            22080
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.464
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1169
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -21.00   0.30    2.65    --   17.09   0.00-150.00  100
  2  ω     31.00  71.20   0.30    2.65    --   17.09   0.00-150.00  134
  3  ω      1.00  85.00   0.30    2.65    --   17.09  38.00-120.00  280
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247844000
_diffrn_orient_matrix_UB_12      -0.0141527000
_diffrn_orient_matrix_UB_13      -0.0169204000
_diffrn_orient_matrix_UB_21      -0.0103954000
_diffrn_orient_matrix_UB_22      -0.0374392000
_diffrn_orient_matrix_UB_23      0.0062977000
_diffrn_orient_matrix_UB_31      -0.0683666000
_diffrn_orient_matrix_UB_32      0.0005704000
_diffrn_orient_matrix_UB_33      -0.0070759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.576
_reflns_Friedel_fraction_full    0.792
_reflns_Friedel_fraction_max     0.604
_reflns_number_gt                10114
_reflns_number_total             12971
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Flack x determined using 2740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         12971
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1391P)²+0.3555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C54) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.001
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B)
3.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C38(H38), C45(H45), C43(H43), C40(H40), C37(H37), C26(H26),
 C30(H30), C29(H29), C46(H46), C7(H7), C41(H41), C18(H18), C27(H27), C10(H10),
 C8(H8), C17(H17), C11(H11), C22(H22), C15(H15), C32(H32), C4(H4), C33(H33),
 C1(H1), C20(H20), C23(H23), C34(H34), C14(H14), C35(H35), C5(H5), C2(H2),
 C21(H21)
3.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.22025(8) 0.34734(4) 0.72858(2) 0.0421(2) Uani 1 1 d . . . . .
Cd1 Cd 0.23225(8) 0.53925(5) 0.79235(2) 0.0419(2) Uani 1 1 d . . . . .
O10 O 1.1099(8) 0.4364(5) 0.7609(2) 0.053(2) Uani 1 1 d . . . . .
O9 O 0.9959(8) 0.5219(5) 0.7902(3) 0.062(2) Uani 1 1 d . . . . .
O4 O 0.4265(9) 0.4758(6) 0.7795(2) 0.066(3) Uani 1 1 d . . . . .
N4 N 0.2498(11) 0.6092(6) 0.7393(2) 0.053(2) Uani 1 1 d . . . . .
N2 N 0.2803(12) 0.5293(6) 0.3471(2) 0.056(2) Uani 1 1 d . . . . .
O7 O 0.1135(12) 0.2528(7) 0.7676(3) 0.081(3) Uani 1 1 d . . . . .
O6 O 0.3234(12) 0.2774(7) 0.7804(3) 0.085(3) Uani 1 1 d . . . . .
O5 O 0.4135(8) 0.4130(6) 0.7262(2) 0.063(2) Uani 1 1 d . . . . .
N1 N 0.2681(12) 1.2451(6) 0.6916(2) 0.056(2) Uani 1 1 d . . . . .
N3 N 0.6343(12) 1.0991(6) 0.3251(3) 0.058(3) Uani 1 1 d . . . . .
N6 N 0.2170(14) 0.2401(6) 0.7874(3) 0.062(3) Uani 1 1 d . . . . .
C39 C 0.2863(13) 0.7205(6) 0.6357(2) 0.044(2) Uani 1 1 d . . . . .
C42 C 0.2726(13) 0.6807(6) 0.6718(3) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.3361(14) 0.7763(7) 0.4999(3) 0.053(3) Uani 1 1 d . . . . .
C44 C 0.1345(12) 0.6311(8) 0.7202(3) 0.056(3) Uani 1 1 d . . . . .
H44 H 0.0475 0.6212 0.7300 0.067 Uiso 1 1 calc R . . . .
C13 C 0.3529(13) 0.9595(7) 0.5584(3) 0.050(3) Uani 1 1 d . . . . .
C53 C 0.9972(11) 0.4610(7) 0.7735(3) 0.047(2) Uani 1 1 d . . . . .
C28 C 0.3216(14) 0.6770(7) 0.4399(3) 0.051(3) Uani 1 1 d . . . . .
C31 C 0.3121(13) 0.6261(7) 0.4083(3) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.3182(13) 0.7932(7) 0.5686(2) 0.049(3) Uani 1 1 d . . . . .
C48 C 0.6201(11) 0.3973(8) 0.7628(3) 0.056(3) Uani 1 1 d . . . . .
C38 C 0.1849(13) 0.7170(7) 0.6096(3) 0.049(3) Uani 1 1 d . . . . .
H38 H 0.1030 0.6916 0.6149 0.059 Uiso 1 1 calc R . . . .
C45 C 0.3696(14) 0.6234(9) 0.7251(4) 0.065(4) Uani 1 1 d . . . . .
H45 H 0.4479 0.6109 0.7386 0.078 Uiso 1 1 calc R . . . .
C24 C 0.3415(14) 0.8291(7) 0.5320(2) 0.049(3) Uani 1 1 d . . . . .
C43 C 0.1437(14) 0.6663(8) 0.6879(3) 0.058(3) Uani 1 1 d . . . . .
H43 H 0.0632 0.6813 0.6760 0.070 Uiso 1 1 calc R . . . .
C6 C 0.5083(15) 1.0035(7) 0.4286(3) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.2963(14) 1.1348(7) 0.6389(3) 0.060(3) Uani 1 1 d . . . . .
C47 C 0.4740(11) 0.4318(7) 0.7557(3) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.3730(14) 0.9036(7) 0.5288(3) 0.053(3) Uani 1 1 d . . . . .
C40 C 0.4013(13) 0.7631(8) 0.6287(3) 0.055(3) Uani 1 1 d . . . . .
H40 H 0.4702 0.7674 0.6463 0.066 Uiso 1 1 calc R . . . .
C9 C 0.4170(13) 0.9368(7) 0.4930(3) 0.051(3) Uani 1 1 d . . . . .
C37 C 0.2001(13) 0.7490(6) 0.5766(3) 0.051(3) Uani 1 1 d . . . . .
H37 H 0.1323 0.7421 0.5589 0.061 Uiso 1 1 calc R . . . .
C26 C 0.2650(16) 0.7985(7) 0.4687(3) 0.062(3) Uani 1 1 d . . . . .
H26 H 0.2189 0.8445 0.4677 0.075 Uiso 1 1 calc R . . . .
C30 C 0.3930(14) 0.7037(7) 0.5019(3) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.4352 0.6876 0.5233 0.065 Uiso 1 1 calc R . . . .
C29 C 0.3866(14) 0.6557(8) 0.4721(3) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.4268 0.6080 0.4736 0.067 Uiso 1 1 calc R . . . .
C46 C 0.3889(14) 0.6559(9) 0.6911(3) 0.062(3) Uani 1 1 d . . . . .
H46 H 0.4773 0.6612 0.6814 0.074 Uiso 1 1 calc R . . . .
N5 N 0.256(2) 0.6808(14) 0.8322(5) 0.122(7) Uani 1 1 d . . . . .
C7 C 0.5848(16) 0.9486(8) 0.4441(3) 0.065(4) Uani 1 1 d . . . . .
H7 H 0.6665 0.9328 0.4331 0.078 Uiso 1 1 calc R . . . .
C41 C 0.4161(14) 0.7997(8) 0.5956(3) 0.054(3) Uani 1 1 d . . . . .
H41 H 0.4939 0.8295 0.5916 0.065 Uiso 1 1 calc R . . . .
O8 O 0.2160(18) 0.1950(7) 0.8120(3) 0.106(4) Uani 1 1 d . . . . .
C18 C 0.2336(14) 0.9653(8) 0.5776(3) 0.066(3) Uani 1 1 d . . . . .
H18 H 0.1628 0.9309 0.5730 0.080 Uiso 1 1 calc R . . . .
C27 C 0.2651(16) 0.7486(7) 0.4384(3) 0.064(4) Uani 1 1 d . . . . .
H27 H 0.2255 0.7648 0.4166 0.077 Uiso 1 1 calc R . . . .
C3 C 0.5532(15) 1.0375(8) 0.3930(3) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.3378(15) 0.9924(8) 0.4758(3) 0.065(4) Uani 1 1 d . . . . .
H10 H 0.2526 1.0062 0.4855 0.078 Uiso 1 1 calc R . . . .
C16 C 0.3153(15) 1.0739(8) 0.6103(3) 0.064(4) Uani 1 1 d . . . . .
C8 C 0.5414(16) 0.9145(7) 0.4774(3) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.5958 0.8777 0.4886 0.074 Uiso 1 1 calc R . . . .
C17 C 0.2131(16) 1.0202(9) 0.6036(4) 0.079(4) Uani 1 1 d . . . . .
H17 H 0.1307 1.0215 0.6167 0.095 Uiso 1 1 calc R . . . .
C11 C 0.3862(16) 1.0270(9) 0.4442(3) 0.070(4) Uani 1 1 d . . . . .
H11 H 0.3360 1.0661 0.4337 0.084 Uiso 1 1 calc R . . . .
C22 C 0.1764(19) 1.1909(9) 0.6879(4) 0.078(5) Uani 1 1 d . . . . .
H22 H 0.1010 1.1894 0.7037 0.094 Uiso 1 1 calc R . . . .
C15 C 0.4449(17) 1.0635(10) 0.5922(4) 0.084(5) Uani 1 1 d . . . . .
H15 H 0.5202 1.0942 0.5977 0.101 Uiso 1 1 calc R . . . .
C32 C 0.276(2) 0.6537(8) 0.3730(3) 0.080(5) Uani 1 1 d . . . . .
H32 H 0.2597 0.7049 0.3692 0.096 Uiso 1 1 calc R . . . .
C4 C 0.5029(17) 1.1046(9) 0.3803(3) 0.072(4) Uani 1 1 d . . . . .
H4 H 0.4391 1.1307 0.3945 0.086 Uiso 1 1 calc R . . . .
C33 C 0.264(2) 0.6037(8) 0.3450(3) 0.091(6) Uani 1 1 d . . . . .
H33 H 0.2435 0.6234 0.3221 0.109 Uiso 1 1 calc R . . . .
O1 O 0.275(2) 0.7434(9) 0.8495(5) 0.152(7) Uani 1 1 d . . . . .
C1 C 0.6833(17) 1.0350(7) 0.3360(3) 0.067(4) Uani 1 1 d . . . . .
H1 H 0.7476 1.0095 0.3217 0.080 Uiso 1 1 calc R . . . .
C20 C 0.3889(15) 1.1955(10) 0.6419(4) 0.076(4) Uani 1 1 d . . . . .
H20 H 0.4610 1.2013 0.6253 0.091 Uiso 1 1 calc R . . . .
C23 C 0.1879(19) 1.1363(9) 0.6615(4) 0.089(6) Uani 1 1 d . . . . .
H23 H 0.1191 1.0998 0.6594 0.107 Uiso 1 1 calc R . . . .
O3 O 0.353(3) 0.6378(11) 0.8233(6) 0.196(12) Uani 1 1 d . . . . .
C34 C 0.3296(16) 0.5492(8) 0.4112(3) 0.066(4) Uani 1 1 d . . . . .
H34 H 0.3573 0.5283 0.4333 0.079 Uiso 1 1 calc R . . . .
C14 C 0.4563(16) 1.0071(10) 0.5666(4) 0.078(5) Uani 1 1 d . . . . .
H14 H 0.5401 1.0017 0.5544 0.094 Uiso 1 1 calc R . . . .
C35 C 0.3056(17) 0.5013(8) 0.3805(3) 0.067(4) Uani 1 1 d . . . . .
H35 H 0.3076 0.4492 0.3838 0.080 Uiso 1 1 calc R . . . .
C5 C 0.5426(15) 1.1355(9) 0.3474(3) 0.069(4) Uani 1 1 d . . . . .
H5 H 0.5064 1.1818 0.3402 0.083 Uiso 1 1 calc R . . . .
O2 O 0.154(3) 0.6590(16) 0.8245(6) 0.192(9) Uani 1 1 d . U . . .
C2 C 0.640(2) 1.0037(9) 0.3695(4) 0.094(6) Uani 1 1 d . . . . .
H2 H 0.6730 0.9562 0.3756 0.113 Uiso 1 1 calc R . . . .
C21 C 0.3713(15) 1.2449(9) 0.6692(4) 0.077(5) Uani 1 1 d . . . . .
H21 H 0.4385 1.2820 0.6722 0.093 Uiso 1 1 calc R . . . .
C52 C 0.8668(13) 0.4117(7) 0.7714(4) 0.059(3) Uani 1 1 d . . . . .
C55 C 0.7238(15) 0.5255(9) 0.7507(7) 0.107(7) Uani 1 1 d . . . . .
H55A H 0.6402 0.5396 0.7383 0.161 Uiso 1 1 calc GR . . . .
H55B H 0.8012 0.5507 0.7397 0.161 Uiso 1 1 calc GR . . . .
H55C H 0.7173 0.5399 0.7759 0.161 Uiso 1 1 calc GR . . . .
C50 C 0.662(2) 0.4006(15) 0.8053(6) 0.118(7) Uani 1 1 d . U . . .
H50A H 0.6368 0.4491 0.8157 0.142 Uiso 1 1 calc R . . . .
H50B H 0.6146 0.3611 0.8188 0.142 Uiso 1 1 calc R . . . .
C51 C 0.821(2) 0.3889(17) 0.8065(6) 0.149(11) Uani 1 1 d . . . . .
H51A H 0.8625 0.4197 0.8254 0.179 Uiso 1 1 calc R . . . .
H51B H 0.8433 0.3364 0.8110 0.179 Uiso 1 1 calc R . . . .
C54 C 0.742(2) 0.4494(11) 0.7483(6) 0.103(5) Uani 1 1 d . U . . .
C49 C 0.649(4) 0.3241(16) 0.7435(9) 0.184(15) Uani 1 1 d . . . . .
H49A H 0.6446 0.2832 0.7606 0.276 Uiso 1 1 calc GR . . . .
H49B H 0.7398 0.3259 0.7328 0.276 Uiso 1 1 calc GR . . . .
H49C H 0.5814 0.3164 0.7247 0.276 Uiso 1 1 calc GR . . . .


_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
Cd2 O10 2.242(8) 1_455 ?
Cd2 O7 2.433(11) . ?
Cd2 O6 2.477(10) . ?
Cd2 O5 2.200(9) . ?
Cd2 N1 2.309(9) 1_545 ?
Cd2 N3 2.337(10) 4_466 ?
Cd1 O10 2.459(8) 1_455 ?
Cd1 O9 2.304(7) 1_455 ?
Cd1 O4 2.237(8) . ?
Cd1 N4 2.313(8) . ?
Cd1 N2 2.350(9) 2_565 ?
Cd1 C53 2.747(11) 1_455 ?
Cd1 O3 2.39(2) . ?
Cd1 O2 2.54(3) . ?
O10 Cd2 2.242(8) 1_655 ?
O10 Cd1 2.458(8) 1_655 ?
O10 C53 1.261(13) . ?
O9 Cd1 2.304(7) 1_655 ?
O9 C53 1.238(14) . ?
O4 C47 1.256(15) . ?
N4 C44 1.370(15) . ?
N4 C45 1.293(16) . ?
N2 Cd1 2.350(9) 2_564 ?
N2 C33 1.329(17) . ?
N2 C35 1.344(15) . ?
O7 N6 1.254(15) . ?
O6 N6 1.248(16) . ?
O5 C47 1.274(15) . ?
N1 Cd2 2.309(9) 1_565 ?
N1 C22 1.314(18) . ?
N1 C21 1.291(17) . ?
N3 Cd2 2.337(10) 4_566 ?
N3 C1 1.292(17) . ?
N3 C5 1.365(17) . ?
N6 O8 1.206(14) . ?
C39 C42 1.504(13) . ?
C39 C38 1.370(16) . ?
C39 C40 1.367(17) . ?
C42 C43 1.401(18) . ?
C42 C46 1.399(18) . ?
C25 C24 1.504(14) . ?
C25 C26 1.390(16) . ?
C25 C30 1.401(16) . ?
C44 H44 0.9300 . ?
C44 C43 1.342(16) . ?
C13 C12 1.483(15) . ?
C13 C18 1.354(17) . ?
C13 C14 1.341(19) . ?
C53 Cd1 2.747(11) 1_655 ?
C53 C52 1.535(17) . ?
C28 C31 1.469(14) . ?
C28 C29 1.390(15) . ?
C28 C27 1.381(17) . ?
C31 C32 1.428(16) . ?
C31 C34 1.377(18) . ?
C36 C24 1.500(14) . ?
C36 C37 1.414(17) . ?
C36 C41 1.375(16) . ?
C48 C47 1.558(15) . ?
C48 C50 1.61(2) . ?
C48 C54 1.58(2) . ?
C48 C49 1.50(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.346(14) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(17) . ?
C24 C12 1.360(17) . ?
C43 H43 0.9300 . ?
C6 C7 1.348(18) . ?
C6 C3 1.502(16) . ?
C6 C11 1.376(19) . ?
C19 C16 1.513(16) . ?
C19 C20 1.403(19) . ?
C19 C23 1.336(18) . ?
C12 C9 1.499(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(15) . ?
C9 C10 1.396(17) . ?
C9 C8 1.387(18) . ?
C37 H37 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.419(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.386(15) . ?
C29 H29 0.9300 . ?
C46 H46 0.9300 . ?
N5 O1 1.29(2) . ?
N5 O3 1.25(3) . ?
N5 O2 1.10(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.425(15) . ?
C41 H41 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.377(17) . ?
C27 H27 0.9300 . ?
C3 C4 1.37(2) . ?
C3 C2 1.34(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(17) . ?
C16 C17 1.393(19) . ?
C16 C15 1.429(19) . ?
C8 H8 0.9300 . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.370(18) . ?
C15 H15 0.9300 . ?
C15 C14 1.374(19) . ?
C32 H32 0.9300 . ?
C32 C33 1.362(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(16) . ?
C33 H33 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.410(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.339(18) . ?
C23 H23 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.427(17) . ?
C14 H14 0.9300 . ?
C35 H35 0.9300 . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C21 H21 0.9300 . ?
C52 C51 1.42(2) . ?
C52 C54 1.62(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C54 1.36(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.55(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 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
O10 Cd2 O7 88.4(3) 1_455 . ?
O10 Cd2 O6 97.9(4) 1_455 . ?
O10 Cd2 N1 163.2(4) 1_455 1_545 ?
O10 Cd2 N3 89.4(3) 1_455 4_466 ?
O7 Cd2 O6 51.3(4) . . ?
O5 Cd2 O10 93.0(3) . 1_455 ?
O5 Cd2 O7 138.3(4) . . ?
O5 Cd2 O6 87.3(4) . . ?
O5 Cd2 N1 102.8(4) . 1_545 ?
O5 Cd2 N3 93.0(4) . 4_466 ?
N1 Cd2 O7 83.7(4) 1_545 . ?
N1 Cd2 O6 88.7(4) 1_545 . ?
N1 Cd2 N3 84.0(4) 1_545 4_466 ?
N3 Cd2 O7 128.7(4) 4_466 . ?
N3 Cd2 O6 172.6(4) 4_466 . ?
O10 Cd1 C53 27.3(3) 1_455 1_455 ?
O10 Cd1 O2 133.8(7) 1_455 . ?
O9 Cd1 O10 53.8(3) 1_455 1_455 ?
O9 Cd1 N4 96.6(4) 1_455 . ?
O9 Cd1 N2 84.8(4) 1_455 2_565 ?
O9 Cd1 C53 26.6(3) 1_455 1_455 ?
O9 Cd1 O3 126.8(8) 1_455 . ?
O9 Cd1 O2 80.4(7) 1_455 . ?
O4 Cd1 O10 86.1(3) . 1_455 ?
O4 Cd1 O9 139.1(4) . 1_455 ?
O4 Cd1 N4 91.7(4) . . ?
O4 Cd1 N2 87.9(4) . 2_565 ?
O4 Cd1 C53 112.7(4) . 1_455 ?
O4 Cd1 O3 93.4(7) . . ?
O4 Cd1 O2 140.1(7) . . ?
N4 Cd1 O10 92.1(3) . 1_455 ?
N4 Cd1 N2 178.2(4) . 2_565 ?
N4 Cd1 C53 96.9(3) . 1_455 ?
N4 Cd1 O3 88.4(7) . . ?
N4 Cd1 O2 88.0(6) . . ?
N2 Cd1 O10 89.6(3) 2_565 1_455 ?
N2 Cd1 C53 84.9(4) 2_565 1_455 ?
N2 Cd1 O3 89.8(7) 2_565 . ?
N2 Cd1 O2 91.1(6) 2_565 . ?
O3 Cd1 O10 179.2(5) . 1_455 ?
O3 Cd1 C53 153.1(8) . 1_455 ?
O3 Cd1 O2 46.7(8) . . ?
O2 Cd1 C53 106.9(7) . 1_455 ?
Cd2 O10 Cd1 122.8(3) 1_655 1_655 ?
C53 O10 Cd2 148.0(8) . 1_655 ?
C53 O10 Cd1 89.2(7) . 1_655 ?
C53 O9 Cd1 97.1(7) . 1_655 ?
C47 O4 Cd1 139.9(8) . . ?
C44 N4 Cd1 121.4(7) . . ?
C45 N4 Cd1 120.5(8) . . ?
C45 N4 C44 117.9(9) . . ?
C33 N2 Cd1 117.0(7) . 2_564 ?
C33 N2 C35 116.3(10) . . ?
C35 N2 Cd1 126.7(9) . 2_564 ?
N6 O7 Cd2 97.1(8) . . ?
N6 O6 Cd2 95.2(8) . . ?
C47 O5 Cd2 119.6(7) . . ?
C22 N1 Cd2 120.0(8) . 1_565 ?
C21 N1 Cd2 122.0(9) . 1_565 ?
C21 N1 C22 116.9(11) . . ?
C1 N3 Cd2 119.2(9) . 4_566 ?
C1 N3 C5 117.8(11) . . ?
C5 N3 Cd2 122.8(9) . 4_566 ?
O7 N6 O6 116.4(10) . . ?
O8 N6 O7 122.9(14) . . ?
O8 N6 O6 120.7(14) . . ?
C38 C39 C42 122.0(11) . . ?
C40 C39 C42 119.7(10) . . ?
C40 C39 C38 118.3(9) . . ?
C43 C42 C39 122.2(11) . . ?
C46 C42 C39 121.5(11) . . ?
C46 C42 C43 116.3(9) . . ?
C26 C25 C24 119.0(11) . . ?
C26 C25 C30 119.7(10) . . ?
C30 C25 C24 121.1(10) . . ?
N4 C44 H44 119.1 . . ?
C43 C44 N4 121.9(11) . . ?
C43 C44 H44 119.1 . . ?
C18 C13 C12 122.8(11) . . ?
C14 C13 C12 119.2(11) . . ?
C14 C13 C18 118.0(11) . . ?
O10 C53 Cd1 63.5(6) . 1_655 ?
O10 C53 C52 119.5(11) . . ?
O9 C53 Cd1 56.3(6) . 1_655 ?
O9 C53 O10 119.4(11) . . ?
O9 C53 C52 120.8(10) . . ?
C52 C53 Cd1 167.9(8) . 1_655 ?
C29 C28 C31 121.9(11) . . ?
C27 C28 C31 120.6(10) . . ?
C27 C28 C29 117.5(10) . . ?
C32 C31 C28 121.2(11) . . ?
C34 C31 C28 122.7(10) . . ?
C34 C31 C32 116.0(10) . . ?
C37 C36 C24 122.7(10) . . ?
C41 C36 C24 120.4(11) . . ?
C41 C36 C37 116.9(10) . . ?
C47 C48 C50 111.9(13) . . ?
C47 C48 C54 112.7(12) . . ?
C54 C48 C50 96.8(14) . . ?
C49 C48 C47 115.3(15) . . ?
C49 C48 C50 116.1(18) . . ?
C49 C48 C54 101.9(19) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 C39 122.1(11) . . ?
C37 C38 H38 118.9 . . ?
N4 C45 H45 117.9 . . ?
N4 C45 C46 124.2(12) . . ?
C46 C45 H45 117.9 . . ?
C36 C24 C25 115.5(9) . . ?
C12 C24 C25 122.8(9) . . ?
C12 C24 C36 121.6(9) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(12) . . ?
C44 C43 H43 119.5 . . ?
C7 C6 C3 120.0(12) . . ?
C7 C6 C11 120.8(12) . . ?
C11 C6 C3 119.2(12) . . ?
C20 C19 C16 121.5(11) . . ?
C23 C19 C16 122.6(12) . . ?
C23 C19 C20 115.8(11) . . ?
O4 C47 O5 125.7(11) . . ?
O4 C47 C48 117.3(10) . . ?
O5 C47 C48 117.0(11) . . ?
C13 C12 C9 114.5(10) . . ?
C24 C12 C13 123.7(10) . . ?
C24 C12 C9 121.4(10) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(11) . . ?
C41 C40 H40 119.7 . . ?
C10 C9 C12 121.0(11) . . ?
C8 C9 C12 119.5(11) . . ?
C8 C9 C10 119.4(10) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(11) . . ?
C38 C37 H37 119.7 . . ?
C25 C26 H26 121.1 . . ?
C25 C26 C27 117.9(11) . . ?
C27 C26 H26 121.1 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.3(11) . . ?
C29 C30 H30 119.8 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(12) . . ?
C30 C29 H29 119.2 . . ?
C42 C46 H46 120.7 . . ?
C45 C46 C42 118.6(12) . . ?
C45 C46 H46 120.7 . . ?
O3 N5 O1 123(2) . . ?
O2 N5 O1 124(3) . . ?
O2 N5 O3 113(3) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(13) . . ?
C8 C7 H7 119.7 . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.5(12) . . ?
C40 C41 H41 119.3 . . ?
C13 C18 H18 118.8 . . ?
C13 C18 C17 122.3(13) . . ?
C17 C18 H18 118.8 . . ?
C28 C27 C26 122.8(10) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C4 C3 C6 122.9(12) . . ?
C2 C3 C6 124.0(14) . . ?
C2 C3 C4 113.0(12) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(12) . . ?
C11 C10 H10 119.9 . . ?
C17 C16 C19 121.6(11) . . ?
C17 C16 C15 116.7(11) . . ?
C15 C16 C19 121.3(12) . . ?
C9 C8 C7 119.0(12) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C18 C17 C16 120.3(13) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C6 C11 C10 120.1(13) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N1 C22 H22 118.9 . . ?
N1 C22 C23 122.3(13) . . ?
C23 C22 H22 118.9 . . ?
C16 C15 H15 120.6 . . ?
C14 C15 C16 118.8(13) . . ?
C14 C15 H15 120.6 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(12) . . ?
C33 C32 H32 120.6 . . ?
C3 C4 H4 118.5 . . ?
C3 C4 C5 123.0(14) . . ?
C5 C4 H4 118.5 . . ?
N2 C33 C32 126.1(11) . . ?
N2 C33 H33 116.9 . . ?
C32 C33 H33 116.9 . . ?
N3 C1 H1 119.8 . . ?
N3 C1 C2 120.3(14) . . ?
C2 C1 H1 119.8 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.6(13) . . ?
C21 C20 H20 120.7 . . ?
C19 C23 C22 121.0(14) . . ?
C19 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N5 O3 Cd1 101.9(18) . . ?
C31 C34 H34 119.7 . . ?
C31 C34 C35 120.5(11) . . ?
C35 C34 H34 119.7 . . ?
C13 C14 C15 123.4(13) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
N2 C35 C34 121.8(12) . . ?
N2 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
N3 C5 C4 121.1(14) . . ?
N3 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N5 O2 Cd1 98(2) . . ?
C3 C2 C1 124.7(15) . . ?
C3 C2 H2 117.6 . . ?
C1 C2 H2 117.6 . . ?
N1 C21 C20 125.1(13) . . ?
N1 C21 H21 117.5 . . ?
C20 C21 H21 117.5 . . ?
C53 C52 C54 113.8(12) . . ?
C51 C52 C53 111.9(13) . . ?
C51 C52 C54 110.9(15) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
C48 C50 H50A 110.6 . . ?
C48 C50 H50B 110.6 . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 C48 105.6(17) . . ?
C51 C50 H50A 110.6 . . ?
C51 C50 H50B 110.6 . . ?
C52 C51 C50 104.3(18) . . ?
C52 C51 H51A 110.9 . . ?
C52 C51 H51B 110.9 . . ?
C50 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
C48 C54 C52 97.9(13) . . ?
C55 C54 C48 117.4(17) . . ?
C55 C54 C52 118.0(17) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd2 O10 C53 Cd1 176.0(15) 1_655 . . 1_655 ?
Cd2 O10 C53 O9 -176.6(10) 1_655 . . . ?
Cd2 O10 C53 C52 9(2) 1_655 . . . ?
Cd2 O7 N6 O6 0.7(13) . . . . ?
Cd2 O7 N6 O8 -179.9(12) . . . . ?
Cd2 O6 N6 O7 -0.7(12) . . . . ?
Cd2 O6 N6 O8 179.9(11) . . . . ?
Cd2 O5 C47 O4 -65.0(15) . . . . ?
Cd2 O5 C47 C48 115.2(9) . . . . ?
Cd2 N1 C22 C23 167.9(14) 1_565 . . . ?
Cd2 N1 C21 C20 -165.4(14) 1_565 . . . ?
Cd2 N3 C1 C2 176.1(13) 4_566 . . . ?
Cd2 N3 C5 C4 -174.7(11) 4_566 . . . ?
Cd1 O10 C53 O9 7.4(11) 1_655 . . . ?
Cd1 O10 C53 C52 -166.7(10) 1_655 . . . ?
Cd1 O9 C53 O10 -7.9(12) 1_655 . . . ?
Cd1 O9 C53 C52 166.1(9) 1_655 . . . ?
Cd1 O4 C47 O5 6(2) . . . . ?
Cd1 O4 C47 C48 -174.3(9) . . . . ?
Cd1 N4 C44 C43 -174.4(10) . . . . ?
Cd1 N4 C45 C46 171.1(12) . . . . ?
Cd1 N2 C33 C32 -176.1(18) 2_564 . . . ?
Cd1 N2 C35 C34 171.3(11) 2_564 . . . ?
Cd1 C53 C52 C51 12(5) 1_655 . . . ?
Cd1 C53 C52 C54 139(4) 1_655 . . . ?
O10 C53 C52 C51 113.5(18) . . . . ?
O10 C53 C52 C54 -119.8(13) . . . . ?
O9 C53 C52 C51 -60(2) . . . . ?
O9 C53 C52 C54 66.2(17) . . . . ?
N4 C44 C43 C42 1(2) . . . . ?
N4 C45 C46 C42 5(2) . . . . ?
N1 C22 C23 C19 2(3) . . . . ?
N3 C1 C2 C3 -4(3) . . . . ?
C39 C42 C43 C44 -179.6(11) . . . . ?
C39 C42 C46 C45 176.5(12) . . . . ?
C39 C38 C37 C36 -5.2(18) . . . . ?
C39 C40 C41 C36 -2(2) . . . . ?
C42 C39 C38 C37 -176.2(11) . . . . ?
C42 C39 C40 C41 179.7(11) . . . . ?
C25 C24 C12 C13 167.7(13) . . . . ?
C25 C24 C12 C9 -6(2) . . . . ?
C25 C26 C27 C28 6(2) . . . . ?
C25 C30 C29 C28 -1(2) . . . . ?
C44 N4 C45 C46 -3(2) . . . . ?
C13 C12 C9 C10 -56.8(17) . . . . ?
C13 C12 C9 C8 120.4(13) . . . . ?
C13 C18 C17 C16 2(2) . . . . ?
C53 C52 C51 C50 135.9(17) . . . . ?
C53 C52 C54 C48 -163.1(12) . . . . ?
C53 C52 C54 C55 -36(2) . . . . ?
C28 C31 C32 C33 -178.2(16) . . . . ?
C28 C31 C34 C35 173.7(14) . . . . ?
C31 C28 C29 C30 -178.8(12) . . . . ?
C31 C28 C27 C26 176.5(13) . . . . ?
C31 C32 C33 N2 2(3) . . . . ?
C31 C34 C35 N2 7(2) . . . . ?
C36 C24 C12 C13 -16(2) . . . . ?
C36 C24 C12 C9 170.7(12) . . . . ?
C48 C50 C51 C52 24(3) . . . . ?
C38 C39 C42 C43 -28.2(17) . . . . ?
C38 C39 C42 C46 151.6(13) . . . . ?
C38 C39 C40 C41 -1.8(18) . . . . ?
C45 N4 C44 C43 0(2) . . . . ?
C24 C25 C26 C27 178.1(13) . . . . ?
C24 C25 C30 C29 179.8(12) . . . . ?
C24 C36 C37 C38 178.9(11) . . . . ?
C24 C36 C41 C40 -175.7(12) . . . . ?
C24 C12 C9 C10 117.0(15) . . . . ?
C24 C12 C9 C8 -65.8(18) . . . . ?
C43 C42 C46 C45 -3.6(19) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C6 C3 C4 C5 -179.1(14) . . . . ?
C6 C3 C2 C1 -179.7(16) . . . . ?
C19 C16 C17 C18 -179.7(14) . . . . ?
C19 C16 C15 C14 179.7(15) . . . . ?
C19 C20 C21 N1 -6(3) . . . . ?
C47 C48 C50 C51 -162.7(17) . . . . ?
C47 C48 C54 C52 162.4(11) . . . . ?
C47 C48 C54 C55 35(2) . . . . ?
C12 C13 C18 C17 -176.2(13) . . . . ?
C12 C13 C14 C15 176.4(15) . . . . ?
C12 C9 C10 C11 174.6(13) . . . . ?
C12 C9 C8 C7 -177.6(12) . . . . ?
C40 C39 C42 C43 150.3(13) . . . . ?
C40 C39 C42 C46 -29.9(17) . . . . ?
C40 C39 C38 C37 5.2(18) . . . . ?
C9 C10 C11 C6 4(2) . . . . ?
C37 C36 C24 C25 -54.4(17) . . . . ?
C37 C36 C24 C12 129.2(14) . . . . ?
C37 C36 C41 C40 1.8(18) . . . . ?
C26 C25 C24 C36 136.4(13) . . . . ?
C26 C25 C24 C12 -47(2) . . . . ?
C26 C25 C30 C29 4(2) . . . . ?
C30 C25 C24 C36 -39.2(18) . . . . ?
C30 C25 C24 C12 137.3(14) . . . . ?
C30 C25 C26 C27 -6(2) . . . . ?
C29 C28 C31 C32 -165.0(14) . . . . ?
C29 C28 C31 C34 19(2) . . . . ?
C29 C28 C27 C26 -3(2) . . . . ?
C46 C42 C43 C44 0.6(18) . . . . ?
C7 C6 C3 C4 -163.0(15) . . . . ?
C7 C6 C3 C2 21(2) . . . . ?
C7 C6 C11 C10 -2(2) . . . . ?
C41 C36 C24 C25 123.0(13) . . . . ?
C41 C36 C24 C12 -53.5(18) . . . . ?
C41 C36 C37 C38 1.5(18) . . . . ?
C18 C13 C12 C24 -48(2) . . . . ?
C18 C13 C12 C9 125.2(14) . . . . ?
C18 C13 C14 C15 -3(3) . . . . ?
C27 C28 C31 C32 15(2) . . . . ?
C27 C28 C31 C34 -161.0(14) . . . . ?
C27 C28 C29 C30 1(2) . . . . ?
C3 C6 C7 C8 -178.4(13) . . . . ?
C3 C6 C11 C10 175.4(14) . . . . ?
C3 C4 C5 N3 1(2) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
C16 C19 C20 C21 -175.9(15) . . . . ?
C16 C19 C23 C22 177.8(16) . . . . ?
C16 C15 C14 C13 -2(3) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C17 C16 C15 C14 7(3) . . . . ?
C11 C6 C7 C8 -1(2) . . . . ?
C11 C6 C3 C4 19(2) . . . . ?
C11 C6 C3 C2 -156.5(17) . . . . ?
C22 N1 C21 C20 2(3) . . . . ?
C15 C16 C17 C18 -7(2) . . . . ?
C32 C31 C34 C35 -3(2) . . . . ?
C4 C3 C2 C1 4(3) . . . . ?
C33 N2 C35 C34 -7(2) . . . . ?
O1 N5 O3 Cd1 -179.1(17) . . . . ?
O1 N5 O2 Cd1 179.3(18) . . . . ?
C1 N3 C5 C4 0(2) . . . . ?
C20 C19 C16 C17 -170.1(16) . . . . ?
C20 C19 C16 C15 18(2) . . . . ?
C20 C19 C23 C22 -5(3) . . . . ?
C23 C19 C16 C17 7(2) . . . . ?
C23 C19 C16 C15 -165.7(17) . . . . ?
C23 C19 C20 C21 7(2) . . . . ?
O3 N5 O2 Cd1 -3(3) . . . . ?
C34 C31 C32 C33 -2(2) . . . . ?
C14 C13 C12 C24 132.0(16) . . . . ?
C14 C13 C12 C9 -54.3(18) . . . . ?
C14 C13 C18 C17 3(2) . . . . ?
C35 N2 C33 C32 2(3) . . . . ?
C5 N3 C1 C2 2(2) . . . . ?
O2 N5 O3 Cd1 3(3) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C21 N1 C22 C23 0(3) . . . . ?
C50 C48 C47 O4 20.3(18) . . . . ?
C50 C48 C47 O5 -159.9(14) . . . . ?
C50 C48 C54 C52 45.2(15) . . . . ?
C50 C48 C54 C55 -82(2) . . . . ?
C51 C52 C54 C48 -36(2) . . . . ?
C51 C52 C54 C55 91(2) . . . . ?
C54 C48 C47 O4 -87.6(15) . . . . ?
C54 C48 C47 O5 92.3(15) . . . . ?
C54 C48 C50 C51 -45(2) . . . . ?
C54 C52 C51 C50 8(3) . . . . ?
C49 C48 C47 O4 155.9(19) . . . . ?
C49 C48 C47 O5 -24(2) . . . . ?
C49 C48 C50 C51 62(3) . . . . ?
C49 C48 C54 C52 -73.4(16) . . . . ?
C49 C48 C54 C55 159(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.381 0.250 0.500 773.2 0.0 ?
2 -0.941 -0.250 1.000 773.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.582
_oxdiff_exptl_absorpt_empirical_full_min 0.780
####################################################################### 
# 
# 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_DCF-16_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2265022'
loop_
_audit_author_name
_audit_author_address
'Hong-Ru Fu'
;Luoyang Normal University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.04(C180 H156 N16 O52 Zn16)'
_chemical_formula_sum            'C45 H39 N4 O13 Zn4'
_chemical_formula_weight         1105.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6565(3)
_cell_length_b                   29.6834(9)
_cell_length_c                   14.1762(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5746.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7916
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.3920
_cell_measurement_theta_min      3.9960
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2305
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19296
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.249
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1169
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  10.00   1.00   45.00    --  -15.61  57.00-180.00   40
  2  ω    -45.00  63.00   1.00   45.00    --   16.78   0.00  90.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0237491000
_diffrn_orient_matrix_UB_12      0.0187030000
_diffrn_orient_matrix_UB_13      0.0209881000
_diffrn_orient_matrix_UB_21      0.0413057000
_diffrn_orient_matrix_UB_22      0.0137006000
_diffrn_orient_matrix_UB_23      -0.0100944000
_diffrn_orient_matrix_UB_31      -0.0205759000
_diffrn_orient_matrix_UB_32      0.0058512000
_diffrn_orient_matrix_UB_33      -0.0442912000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_full    0.873
_reflns_Friedel_fraction_max     0.666
_reflns_number_gt                10496
_reflns_number_total             15639
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 3676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         12101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+1.9486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C45(0.5) C43(0.5) C46(0.5) C47(0.5)
3.a Ternary CH refined with riding coordinates:
 C26(H26)
3.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C19(H19A,H19B), C28(H28A,H28B), C39(H39A,H39B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C11(H11), C5(H5), C15(H15), C12(H12), C4(H4), C14(H14),
 C7(H7), C6(H6), N3(H3), C10(H10), C9(H9)
3.d Fitted hexagon refined as free rotating group:
 C8(C7,C6,N3,C10,C9)
3.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.60554(5) 0.64578(3) 0.36786(5) 0.03047(19) Uani 1 1 d . . . . .
Zn4 Zn 0.80012(5) 0.62591(3) 0.26646(6) 0.03101(19) Uani 1 1 d . . . . .
Zn3 Zn 0.67669(6) 0.71423(3) 0.21934(5) 0.03126(19) Uani 1 1 d . . . . .
Zn2 Zn 0.59340(5) 0.62198(3) 0.14659(5) 0.03085(18) Uani 1 1 d . . . . .
O1 O 0.6664(3) 0.65098(15) 0.2448(3) 0.0255(9) Uani 1 1 d . . . . .
O9 O 0.9126(4) 0.41905(19) -0.1096(4) 0.0448(13) Uani 1 1 d . . . . .
O4 O 0.8012(4) 0.74531(18) 0.2303(4) 0.0415(12) Uani 1 1 d . . . . .
O3 O 0.8202(4) 0.6619(2) 0.4030(4) 0.0519(15) Uani 1 1 d . . . . .
O8 O 0.7609(4) 0.4295(2) -0.1600(6) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.8723(4) 0.68015(18) 0.1959(4) 0.0443(13) Uani 1 1 d . . . . .
O12 O 1.0795(4) 0.75731(19) 0.6993(5) 0.0547(16) Uani 1 1 d . . . . .
O13 O 0.9904(3) 0.81257(19) 0.6367(4) 0.0416(12) Uani 1 1 d . . . . .
O10 O 1.1397(5) 0.7715(2) -0.0872(4) 0.0543(15) Uani 1 1 d . . . . .
O6 O 0.8026(4) 0.5900(2) 0.1344(4) 0.0578(17) Uani 1 1 d . . . . .
N2 N -0.0613(4) 0.5993(2) 0.2907(4) 0.0344(13) Uani 1 1 d . . . . .
N1 N 0.4648(4) 0.5942(2) 0.1892(4) 0.0326(12) Uani 1 1 d . . . . .
O7 O 0.6609(4) 0.5824(3) 0.0613(5) 0.069(2) Uani 1 1 d . . . . .
O2 O 0.6736(4) 0.6722(2) 0.4721(4) 0.0536(16) Uani 1 1 d . . . . .
C42 C 1.0003(6) 0.7723(3) 0.6627(5) 0.0403(17) Uani 1 1 d . . . . .
C24 C 0.8397(5) 0.4440(3) -0.1293(5) 0.0354(15) Uani 1 1 d . . . . .
C35 C 0.7671(5) 0.6743(3) 0.4700(5) 0.0365(16) Uani 1 1 d . . . . .
O11 O 1.0428(5) 0.8290(2) -0.0655(5) 0.0647(19) Uani 1 1 d . . . . .
C13 C 0.1250(5) 0.5632(3) 0.3193(5) 0.0372(16) Uani 1 1 d . . . . .
N4 N 0.2183(4) 0.5442(3) 0.3315(5) 0.0510(18) Uani 1 1 d . . . . .
C3 C 0.3008(5) 0.5612(3) 0.2817(5) 0.0392(16) Uani 1 1 d . . . . .
C2 C 0.3109(5) 0.6056(3) 0.2624(6) 0.0442(18) Uani 1 1 d . . . . .
H2 H 0.2621 0.6259 0.2788 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8760(5) 0.7213(3) 0.2050(5) 0.0365(16) Uani 1 1 d . . . . .
C1 C 0.3940(5) 0.6199(3) 0.2185(6) 0.0454(18) Uani 1 1 d . . . . .
H1 H 0.4007 0.6507 0.2088 0.055 Uiso 1 1 calc R . . . .
C11 C 0.0043(5) 0.5979(3) 0.2204(5) 0.0346(15) Uani 1 1 d . . . . .
H11 H -0.0135 0.6097 0.1620 0.042 Uiso 1 1 calc R . . . .
C5 C 0.4545(6) 0.5507(3) 0.2064(7) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.5037 0.5312 0.1868 0.061 Uiso 1 1 calc R . . . .
C15 C -0.0329(6) 0.5833(3) 0.3738(5) 0.0455(19) Uani 1 1 d . . . . .
H15 H -0.0777 0.5843 0.4231 0.055 Uiso 1 1 calc R . . . .
C12 C 0.0962(5) 0.5801(3) 0.2305(5) 0.0384(16) Uani 1 1 d . . . . .
H12 H 0.1390 0.5792 0.1795 0.046 Uiso 1 1 calc R . . . .
C16 C 0.7521(6) 0.5789(3) 0.0663(7) 0.048(2) Uani 1 1 d . . . . .
C30 C 1.0853(5) 0.7951(3) -0.0378(5) 0.0396(17) Uani 1 1 d . . . . .
C20 C 0.8496(6) 0.4943(3) -0.1144(5) 0.0444(18) Uani 1 1 d . . . . .
C26 C 0.9683(6) 0.7458(3) 0.1832(5) 0.0441(19) Uani 1 1 d . . . . .
H26 H 0.9696 0.7711 0.2274 0.053 Uiso 1 1 calc R . . . .
C41 C 0.9198(6) 0.7390(3) 0.6515(5) 0.051(2) Uani 1 1 d . . . . .
C36 C 0.8136(6) 0.6913(3) 0.5610(5) 0.0425(18) Uani 1 1 d . . . . .
C17 C 0.8029(7) 0.5593(3) -0.0209(6) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.3725(6) 0.5327(3) 0.2531(6) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.3676 0.5019 0.2641 0.058 Uiso 1 1 calc R . . . .
C14 C 0.0580(6) 0.5653(3) 0.3926(5) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.0739 0.5548 0.4525 0.058 Uiso 1 1 calc R . . . .
C29 C 1.0709(6) 0.7806(3) 0.0649(5) 0.0431(18) Uani 1 1 d . . . . .
C23 C 0.7439(8) 0.4818(3) 0.0340(7) 0.059(2) Uani 1 1 d . . . . .
H23A H 0.6836 0.4940 0.0104 0.089 Uiso 1 1 calc GR . . . .
H23B H 0.7459 0.4850 0.1013 0.089 Uiso 1 1 calc GR . . . .
H23C H 0.7481 0.4505 0.0176 0.089 Uiso 1 1 calc GR . . . .
C34 C 0.9106(8) 0.7450(5) 0.0152(7) 0.087(4) Uani 1 1 d . . . . .
H34A H 0.9390 0.7157 0.0074 0.130 Uiso 1 1 calc GR . . . .
H34B H 0.9147 0.7613 -0.0432 0.130 Uiso 1 1 calc GR . . . .
H34C H 0.8431 0.7420 0.0332 0.130 Uiso 1 1 calc GR . . . .
C8 C 0.2322(5) 0.5093(3) 0.3979(5) 0.063(3) Uani 1 1 d . . . . .
C7 C 0.1689(6) 0.4727(3) 0.4018(6) 0.089(4) Uani 1 1 d G . . . .
H7 H 0.1187 0.4700 0.3578 0.106 Uiso 1 1 calc R . . . .
C6 C 0.1806(7) 0.4402(3) 0.4714(7) 0.148(9) Uani 1 1 d G . . . .
H6 H 0.1382 0.4157 0.4740 0.178 Uiso 1 1 calc R . . . .
N3 N 0.2556(7) 0.4442(3) 0.5371(6) 0.125(6) Uani 1 1 d G . . . .
H3 H 0.2629 0.4241 0.5801 0.150 Uiso 1 1 calc R . . . .
C10 C 0.3190(6) 0.4808(4) 0.5332(6) 0.185(12) Uani 1 1 d G . . . .
H10 H 0.3692 0.4836 0.5771 0.222 Uiso 1 1 calc R . . . .
C9 C 0.3073(5) 0.5134(3) 0.4636(7) 0.157(10) Uani 1 1 d G . . . .
H9 H 0.3497 0.5379 0.4610 0.189 Uiso 1 1 calc R . . . .
C21 C 0.8301(10) 0.5072(5) -0.0098(9) 0.084(3) Uiso 1 1 d . . . . .
C27 C 1.0580(7) 0.7208(5) 0.2024(14) 0.119(6) Uani 1 1 d . . . . .
H27A H 1.0476 0.6885 0.2046 0.143 Uiso 1 1 calc R . . . .
H27B H 1.0908 0.7309 0.2593 0.143 Uiso 1 1 calc R . . . .
C19 C 0.8005(17) 0.5200(5) -0.1887(11) 0.141(8) Uani 1 1 d . . . . .
H19A H 0.7557 0.5017 -0.2253 0.169 Uiso 1 1 calc R . . . .
H19B H 0.8464 0.5351 -0.2303 0.169 Uiso 1 1 calc R . . . .
C28 C 1.1187(10) 0.7385(6) 0.0977(10) 0.106(5) Uani 1 1 d . . . . .
H28A H 1.1875 0.7440 0.1105 0.127 Uiso 1 1 calc R . . . .
H28B H 1.1138 0.7154 0.0496 0.127 Uiso 1 1 calc R . . . .
C37 C 0.8486(18) 0.6533(6) 0.6174(9) 0.159(9) Uani 1 1 d . . . . .
H37A H 0.7945 0.6398 0.6502 0.239 Uiso 1 1 calc GR . . . .
H37B H 0.8962 0.6637 0.6622 0.239 Uiso 1 1 calc GR . . . .
H37C H 0.8782 0.6313 0.5766 0.239 Uiso 1 1 calc GR . . . .
C39 C 0.8294(12) 0.7557(6) 0.6954(18) 0.178(12) Uani 1 1 d . . . . .
H39A H 0.8227 0.7881 0.6919 0.213 Uiso 1 1 calc R . . . .
H39B H 0.8210 0.7454 0.7599 0.213 Uiso 1 1 calc R . . . .
C18 C 0.7403(15) 0.5571(8) -0.1156(14) 0.146(7) Uiso 1 1 d . . . . .
H18A H 0.7363 0.5866 -0.1446 0.175 Uiso 1 1 calc R . . . .
H18B H 0.6745 0.5465 -0.1026 0.175 Uiso 1 1 calc R . . . .
C45 C 0.8000(18) 0.7751(8) 0.529(2) 0.092(9) Uani 0.5 1 d . . P . .
C38 C 0.7511(12) 0.7256(11) 0.6107(16) 0.190(13) Uani 1 1 d . . . . .
C44 C 0.9247(17) 0.7452(7) 0.4744(8) 0.160(10) Uani 1 1 d . . . . .
C43 C 1.0030(14) 0.6908(8) 0.5251(18) 0.071(6) Uani 0.5 1 d . . P . .
C4AA C 0.9056(19) 0.5818(9) -0.0310(19) 0.180(10) Uiso 1 1 d . . . . .
C22 C 0.934(2) 0.5070(9) -0.0721(19) 0.182(10) Uiso 1 1 d . . . . .
C33 C 0.9602(13) 0.7680(6) 0.0836(11) 0.108(5) Uiso 1 1 d . . . . .
C31 C 1.096(2) 0.8190(6) 0.1295(11) 0.176(11) Uani 1 1 d . . . . .
H31A H 1.1417 0.8089 0.1764 0.264 Uiso 1 1 calc GR . . . .
H31B H 1.0376 0.8297 0.1598 0.264 Uiso 1 1 calc GR . . . .
H31C H 1.1248 0.8430 0.0935 0.264 Uiso 1 1 calc GR . . . .
C32 C 0.8832(18) 0.8136(8) 0.0871(17) 0.186(10) Uiso 1 1 d . . . . .
H32A H 0.9141 0.8376 0.1213 0.279 Uiso 1 1 calc GR . . . .
H32B H 0.8234 0.8053 0.1181 0.279 Uiso 1 1 calc GR . . . .
H32C H 0.8692 0.8233 0.0240 0.279 Uiso 1 1 calc GR . . . .
C46 C 0.9131(11) 0.7171(5) 0.5528(10) 0.039(3) Uiso 0.5 1 d . . P . .
C47 C 0.8684(14) 0.7373(7) 0.5492(12) 0.052(4) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.938(4) . ?
Zn1 O9 1.966(6) 2_665 ?
Zn1 O13 2.001(5) 4_466 ?
Zn1 O2 1.914(5) . ?
Zn4 O1 1.996(4) . ?
Zn4 O3 2.228(5) . ?
Zn4 O8 2.119(6) 2_665 ?
Zn4 O5 2.136(5) . ?
Zn4 O6 2.154(5) . ?
Zn4 N2 2.079(6) 1_655 ?
Zn3 O1 1.917(4) . ?
Zn3 O4 1.941(5) . ?
Zn3 O12 1.951(5) 4_466 ?
Zn3 O10 1.985(5) 4_465 ?
Zn2 O1 1.917(4) . ?
Zn2 N1 2.032(6) . ?
Zn2 O7 1.921(6) . ?
Zn2 O11 1.980(6) 4_465 ?
O9 Zn1 1.966(6) 2_664 ?
O9 C24 1.272(9) . ?
O4 C25 1.295(9) . ?
O3 C35 1.251(9) . ?
O8 Zn4 2.119(6) 2_664 ?
O8 C24 1.237(9) . ?
O5 C25 1.231(9) . ?
O12 Zn3 1.951(5) 4_566 ?
O12 C42 1.279(9) . ?
O13 Zn1 2.001(5) 4_566 ?
O13 C42 1.259(10) . ?
O10 Zn3 1.985(5) 4_565 ?
O10 C30 1.238(10) . ?
O6 C16 1.232(10) . ?
N2 Zn4 2.079(6) 1_455 ?
N2 C11 1.340(9) . ?
N2 C15 1.329(10) . ?
N1 C1 1.300(9) . ?
N1 C5 1.320(11) . ?
O7 C16 1.252(10) . ?
O2 C35 1.280(9) . ?
C42 C41 1.487(11) . ?
C24 C20 1.516(11) . ?
C35 C36 1.523(10) . ?
O11 Zn2 1.980(6) 4_565 ?
O11 C30 1.226(10) . ?
C13 N4 1.405(9) . ?
C13 C12 1.411(10) . ?
C13 C14 1.385(10) . ?
N4 C3 1.422(9) . ?
N4 C8 1.411(9) . ?
C3 C2 1.353(12) . ?
C3 C4 1.356(10) . ?
C2 C1 1.362(11) . ?
C25 C26 1.487(10) . ?
C11 C12 1.370(9) . ?
C5 C4 1.407(12) . ?
C15 C14 1.377(11) . ?
C16 C17 1.532(11) . ?
C30 C29 1.530(10) . ?
C20 C21 1.555(15) . ?
C20 C19 1.463(15) . ?
C26 C27 1.457(15) . ?
C26 C33 1.562(18) . ?
C41 C39 1.468(18) . ?
C41 C46 1.545(16) . ?
C41 C47 1.612(19) . ?
C36 C37 1.464(18) . ?
C36 C38 1.50(2) . ?
C36 C46 1.564(17) . ?
C36 C47 1.56(2) . ?
C17 C21 1.597(15) . ?
C17 C18 1.59(2) . ?
C17 C4AA 1.56(3) . ?
C29 C28 1.485(17) . ?
C29 C33 1.581(18) . ?
C29 C31 1.503(17) . ?
C23 C21 1.530(16) . ?
C34 C33 1.365(19) . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 C6 1.3900 . ?
C6 N3 1.3900 . ?
N3 C10 1.3900 . ?
C10 C9 1.3900 . ?
C21 C22 1.68(3) . ?
C27 C28 1.78(2) . ?
C19 C18 1.72(3) . ?
C39 C38 1.84(3) . ?
C45 C47 1.49(3) . ?
C38 C47 1.86(3) . ?
C44 C46 1.40(2) . ?
C44 C47 1.33(2) . ?
C43 C46 1.51(2) . ?
C33 C32 1.71(3) . ?
C46 C47 0.86(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O9 106.1(2) . 2_665 ?
O1 Zn1 O13 105.0(2) . 4_466 ?
O9 Zn1 O13 120.7(2) 2_665 4_466 ?
O2 Zn1 O1 117.0(2) . . ?
O2 Zn1 O9 109.7(3) . 2_665 ?
O2 Zn1 O13 98.8(3) . 4_466 ?
O1 Zn4 O3 93.86(19) . . ?
O1 Zn4 O8 90.3(2) . 2_665 ?
O1 Zn4 O5 93.98(19) . . ?
O1 Zn4 O6 93.74(19) . . ?
O1 Zn4 N2 179.2(2) . 1_655 ?
O8 Zn4 O3 89.6(3) 2_665 . ?
O8 Zn4 O5 175.6(2) 2_665 . ?
O8 Zn4 O6 92.8(3) 2_665 . ?
O5 Zn4 O3 89.4(2) . . ?
O5 Zn4 O6 87.6(3) . . ?
O6 Zn4 O3 172.0(2) . . ?
N2 Zn4 O3 85.8(2) 1_655 . ?
N2 Zn4 O8 88.9(2) 1_655 2_665 ?
N2 Zn4 O5 86.8(2) 1_655 . ?
N2 Zn4 O6 86.6(2) 1_655 . ?
O1 Zn3 O4 121.0(2) . . ?
O1 Zn3 O12 105.2(2) . 4_466 ?
O1 Zn3 O10 111.6(2) . 4_465 ?
O4 Zn3 O12 110.1(2) . 4_466 ?
O4 Zn3 O10 101.4(3) . 4_465 ?
O12 Zn3 O10 107.0(3) 4_466 4_465 ?
O1 Zn2 N1 114.6(2) . . ?
O1 Zn2 O7 118.8(2) . . ?
O1 Zn2 O11 105.8(2) . 4_465 ?
O7 Zn2 N1 110.7(3) . . ?
O7 Zn2 O11 104.6(3) . 4_465 ?
O11 Zn2 N1 99.8(3) 4_465 . ?
Zn1 O1 Zn4 102.96(19) . . ?
Zn3 O1 Zn1 106.2(2) . . ?
Zn3 O1 Zn4 109.1(2) . . ?
Zn2 O1 Zn1 113.3(2) . . ?
Zn2 O1 Zn4 114.8(2) . . ?
Zn2 O1 Zn3 109.9(2) . . ?
C24 O9 Zn1 115.8(5) . 2_664 ?
C25 O4 Zn3 114.0(5) . . ?
C35 O3 Zn4 136.9(5) . . ?
C24 O8 Zn4 141.6(5) . 2_664 ?
C25 O5 Zn4 135.9(5) . . ?
C42 O12 Zn3 131.6(5) . 4_566 ?
C42 O13 Zn1 120.8(5) . 4_566 ?
C30 O10 Zn3 124.5(5) . 4_565 ?
C16 O6 Zn4 143.6(5) . . ?
C11 N2 Zn4 119.8(5) . 1_455 ?
C15 N2 Zn4 123.3(5) . 1_455 ?
C15 N2 C11 116.9(6) . . ?
C1 N1 Zn2 119.9(5) . . ?
C1 N1 C5 115.8(7) . . ?
C5 N1 Zn2 123.0(5) . . ?
C16 O7 Zn2 119.5(6) . . ?
C35 O2 Zn1 119.2(5) . . ?
O12 C42 C41 116.0(8) . . ?
O13 C42 O12 122.6(7) . . ?
O13 C42 C41 121.4(7) . . ?
O9 C24 C20 118.2(7) . . ?
O8 C24 O9 123.9(7) . . ?
O8 C24 C20 117.9(7) . . ?
O3 C35 O2 125.5(6) . . ?
O3 C35 C36 120.0(6) . . ?
O2 C35 C36 114.4(6) . . ?
C30 O11 Zn2 128.6(5) . 4_565 ?
N4 C13 C12 120.4(6) . . ?
C14 C13 N4 121.6(7) . . ?
C14 C13 C12 118.0(6) . . ?
C13 N4 C3 121.0(7) . . ?
C13 N4 C8 120.0(6) . . ?
C8 N4 C3 119.0(6) . . ?
C2 C3 N4 121.8(7) . . ?
C2 C3 C4 118.3(7) . . ?
C4 C3 N4 119.9(8) . . ?
C3 C2 C1 118.8(7) . . ?
O4 C25 C26 117.3(7) . . ?
O5 C25 O4 122.9(6) . . ?
O5 C25 C26 119.8(7) . . ?
N1 C1 C2 125.6(7) . . ?
N2 C11 C12 123.1(6) . . ?
N1 C5 C4 123.0(7) . . ?
N2 C15 C14 125.0(7) . . ?
C11 C12 C13 119.1(6) . . ?
O6 C16 O7 125.4(8) . . ?
O6 C16 C17 118.7(7) . . ?
O7 C16 C17 115.9(8) . . ?
O10 C30 C29 117.2(7) . . ?
O11 C30 O10 124.5(7) . . ?
O11 C30 C29 118.3(7) . . ?
C24 C20 C21 111.1(8) . . ?
C19 C20 C24 111.9(9) . . ?
C19 C20 C21 118.7(11) . . ?
C25 C26 C33 109.5(9) . . ?
C27 C26 C25 115.2(8) . . ?
C27 C26 C33 116.3(11) . . ?
C42 C41 C46 114.8(8) . . ?
C42 C41 C47 116.0(9) . . ?
C39 C41 C42 110.6(9) . . ?
C39 C41 C46 118.5(12) . . ?
C39 C41 C47 91.5(14) . . ?
C46 C41 C47 31.4(8) . . ?
C35 C36 C46 117.5(8) . . ?
C35 C36 C47 113.4(9) . . ?
C37 C36 C35 110.0(9) . . ?
C37 C36 C38 116.9(14) . . ?
C37 C36 C46 97.7(12) . . ?
C37 C36 C47 125.1(12) . . ?
C38 C36 C35 112.6(10) . . ?
C38 C36 C46 101.4(11) . . ?
C38 C36 C47 74.5(12) . . ?
C46 C36 C47 31.8(8) . . ?
C16 C17 C21 113.2(8) . . ?
C16 C17 C18 116.9(10) . . ?
C16 C17 C4AA 108.6(12) . . ?
C18 C17 C21 99.7(10) . . ?
C4AA C17 C21 102.4(12) . . ?
C4AA C17 C18 115.0(14) . . ?
C3 C4 C5 118.5(8) . . ?
C15 C14 C13 117.8(7) . . ?
C30 C29 C33 110.5(8) . . ?
C28 C29 C30 118.6(9) . . ?
C28 C29 C33 99.7(10) . . ?
C28 C29 C31 110.3(12) . . ?
C31 C29 C30 109.7(9) . . ?
C31 C29 C33 107.2(13) . . ?
C7 C8 N4 121.0(6) . . ?
C7 C8 C9 120.0 . . ?
C9 C8 N4 118.9(6) . . ?
C8 C7 C6 120.0 . . ?
C7 C6 N3 120.0 . . ?
C10 N3 C6 120.0 . . ?
C9 C10 N3 120.0 . . ?
C10 C9 C8 120.0 . . ?
C20 C21 C17 100.6(9) . . ?
C20 C21 C22 49.5(11) . . ?
C17 C21 C22 98.6(12) . . ?
C23 C21 C20 113.4(10) . . ?
C23 C21 C17 109.8(10) . . ?
C23 C21 C22 150.0(14) . . ?
C26 C27 C28 94.9(11) . . ?
C20 C19 C18 96.8(11) . . ?
C29 C28 C27 107.8(10) . . ?
C41 C39 C38 92.8(12) . . ?
C17 C18 C19 106.1(13) . . ?
C36 C38 C39 107.7(12) . . ?
C36 C38 C47 54.3(9) . . ?
C39 C38 C47 73.4(10) . . ?
C47 C44 C46 36.5(9) . . ?
C26 C33 C29 100.6(10) . . ?
C26 C33 C32 110.5(14) . . ?
C29 C33 C32 113.8(13) . . ?
C34 C33 C26 117.9(13) . . ?
C34 C33 C29 118.3(13) . . ?
C34 C33 C32 96.3(14) . . ?
C41 C46 C36 100.9(9) . . ?
C44 C46 C41 117.6(13) . . ?
C44 C46 C36 116.7(13) . . ?
C44 C46 C43 90.5(17) . . ?
C43 C46 C41 113.9(14) . . ?
C43 C46 C36 118.2(13) . . ?
C47 C46 C41 78.6(17) . . ?
C47 C46 C36 74.2(17) . . ?
C47 C46 C44 67(2) . . ?
C47 C46 C43 158(2) . . ?
C41 C47 C38 87.6(11) . . ?
C36 C47 C41 98.0(11) . . ?
C36 C47 C38 51.3(11) . . ?
C45 C47 C41 115.2(16) . . ?
C45 C47 C36 112.2(15) . . ?
C45 C47 C38 72.0(17) . . ?
C44 C47 C41 117.4(16) . . ?
C44 C47 C36 121.0(15) . . ?
C44 C47 C45 94(2) . . ?
C44 C47 C38 154.9(17) . . ?
C46 C47 C41 70.0(16) . . ?
C46 C47 C36 74.0(17) . . ?
C46 C47 C45 170(3) . . ?
C46 C47 C38 117(2) . . ?
C46 C47 C44 76(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O9 C24 O8 0.6(10) 2_664 . . . ?
Zn1 O9 C24 C20 -179.4(5) 2_664 . . . ?
Zn1 O13 C42 O12 9.6(10) 4_566 . . . ?
Zn1 O13 C42 C41 -169.7(5) 4_566 . . . ?
Zn1 O2 C35 O3 2.7(12) . . . . ?
Zn1 O2 C35 C36 -173.8(5) . . . . ?
Zn4 O3 C35 O2 -7.3(15) . . . . ?
Zn4 O3 C35 C36 169.0(6) . . . . ?
Zn4 O8 C24 O9 -23.6(15) 2_664 . . . ?
Zn4 O8 C24 C20 156.4(8) 2_664 . . . ?
Zn4 O5 C25 O4 -36.5(12) . . . . ?
Zn4 O5 C25 C26 145.8(6) . . . . ?
Zn4 O6 C16 O7 -11.6(19) . . . . ?
Zn4 O6 C16 C17 168.0(7) . . . . ?
Zn4 N2 C11 C12 -178.7(6) 1_455 . . . ?
Zn4 N2 C15 C14 179.8(7) 1_455 . . . ?
Zn3 O4 C25 O5 -15.9(9) . . . . ?
Zn3 O4 C25 C26 161.8(5) . . . . ?
Zn3 O12 C42 O13 33.7(12) 4_566 . . . ?
Zn3 O12 C42 C41 -146.9(6) 4_566 . . . ?
Zn3 O10 C30 O11 4.4(12) 4_565 . . . ?
Zn3 O10 C30 C29 -175.6(5) 4_565 . . . ?
Zn2 N1 C1 C2 -169.1(7) . . . . ?
Zn2 N1 C5 C4 167.1(7) . . . . ?
Zn2 O7 C16 O6 18.2(15) . . . . ?
Zn2 O7 C16 C17 -161.4(6) . . . . ?
Zn2 O11 C30 O10 -42.4(13) 4_565 . . . ?
Zn2 O11 C30 C29 137.6(6) 4_565 . . . ?
O9 C24 C20 C21 -82.8(10) . . . . ?
O9 C24 C20 C19 142.0(11) . . . . ?
O4 C25 C26 C27 149.8(11) . . . . ?
O4 C25 C26 C33 -76.9(10) . . . . ?
O3 C35 C36 C37 -77.7(14) . . . . ?
O3 C35 C36 C38 150.1(14) . . . . ?
O3 C35 C36 C46 32.9(13) . . . . ?
O3 C35 C36 C47 67.9(12) . . . . ?
O8 C24 C20 C21 97.2(10) . . . . ?
O8 C24 C20 C19 -38.0(13) . . . . ?
O5 C25 C26 C27 -32.4(13) . . . . ?
O5 C25 C26 C33 101.0(10) . . . . ?
O12 C42 C41 C39 126.6(14) . . . . ?
O12 C42 C41 C46 -96.1(11) . . . . ?
O12 C42 C41 C47 -131.0(11) . . . . ?
O13 C42 C41 C39 -54.0(15) . . . . ?
O13 C42 C41 C46 83.2(12) . . . . ?
O13 C42 C41 C47 48.4(13) . . . . ?
O10 C30 C29 C28 -2.6(12) . . . . ?
O10 C30 C29 C33 -116.7(10) . . . . ?
O10 C30 C29 C31 125.3(13) . . . . ?
O6 C16 C17 C21 80.2(11) . . . . ?
O6 C16 C17 C18 -164.9(12) . . . . ?
O6 C16 C17 C4AA -32.8(15) . . . . ?
N2 C11 C12 C13 -1.5(12) . . . . ?
N2 C15 C14 C13 -0.5(15) . . . . ?
N1 C5 C4 C3 0.0(14) . . . . ?
O7 C16 C17 C21 -100.1(11) . . . . ?
O7 C16 C17 C18 14.8(15) . . . . ?
O7 C16 C17 C4AA 146.9(13) . . . . ?
O2 C35 C36 C37 99.0(13) . . . . ?
O2 C35 C36 C38 -33.2(16) . . . . ?
O2 C35 C36 C46 -150.5(10) . . . . ?
O2 C35 C36 C47 -115.4(11) . . . . ?
C42 C41 C39 C38 149.5(13) . . . . ?
C42 C41 C46 C36 -171.0(8) . . . . ?
C42 C41 C46 C44 -43(2) . . . . ?
C42 C41 C46 C43 61.2(16) . . . . ?
C42 C41 C46 C47 -99.8(18) . . . . ?
C42 C41 C47 C36 165.2(9) . . . . ?
C42 C41 C47 C45 -75.6(18) . . . . ?
C42 C41 C47 C38 -144.4(12) . . . . ?
C42 C41 C47 C44 34(2) . . . . ?
C42 C41 C47 C46 95.5(18) . . . . ?
C24 C20 C21 C17 -158.6(7) . . . . ?
C24 C20 C21 C23 -41.4(12) . . . . ?
C24 C20 C21 C22 109.2(14) . . . . ?
C24 C20 C19 C18 132.9(11) . . . . ?
C35 C36 C38 C39 -162.6(13) . . . . ?
C35 C36 C38 C47 -109.4(10) . . . . ?
C35 C36 C46 C41 165.4(8) . . . . ?
C35 C36 C46 C44 36.7(18) . . . . ?
C35 C36 C46 C43 -69.7(17) . . . . ?
C35 C36 C46 C47 90.6(17) . . . . ?
C35 C36 C47 C41 -171.3(8) . . . . ?
C35 C36 C47 C45 67.3(19) . . . . ?
C35 C36 C47 C38 108.3(12) . . . . ?
C35 C36 C47 C44 -43(2) . . . . ?
C35 C36 C47 C46 -104.8(16) . . . . ?
O11 C30 C29 C28 177.3(10) . . . . ?
O11 C30 C29 C33 63.2(11) . . . . ?
O11 C30 C29 C31 -54.7(14) . . . . ?
C13 N4 C3 C2 35.2(12) . . . . ?
C13 N4 C3 C4 -145.5(8) . . . . ?
C13 N4 C8 C7 47.5(11) . . . . ?
C13 N4 C8 C9 -128.8(8) . . . . ?
N4 C13 C12 C11 179.1(8) . . . . ?
N4 C13 C14 C15 -178.1(8) . . . . ?
N4 C3 C2 C1 176.8(7) . . . . ?
N4 C3 C4 C5 -178.2(8) . . . . ?
N4 C8 C7 C6 -176.2(8) . . . . ?
N4 C8 C9 C10 176.3(8) . . . . ?
C3 N4 C8 C7 -136.2(7) . . . . ?
C3 N4 C8 C9 47.6(10) . . . . ?
C3 C2 C1 N1 3.0(13) . . . . ?
C2 C3 C4 C5 1.1(12) . . . . ?
C25 C26 C27 C28 138.6(9) . . . . ?
C25 C26 C33 C29 -166.4(8) . . . . ?
C25 C26 C33 C34 -36.3(17) . . . . ?
C25 C26 C33 C32 73.0(14) . . . . ?
C1 N1 C5 C4 0.3(13) . . . . ?
C11 N2 C15 C14 -0.6(13) . . . . ?
C5 N1 C1 C2 -1.8(12) . . . . ?
C15 N2 C11 C12 1.6(12) . . . . ?
C12 C13 N4 C3 34.7(12) . . . . ?
C12 C13 N4 C8 -149.0(8) . . . . ?
C12 C13 C14 C15 0.6(13) . . . . ?
C16 C17 C21 C20 163.8(8) . . . . ?
C16 C17 C21 C23 44.1(12) . . . . ?
C16 C17 C21 C22 -145.9(12) . . . . ?
C16 C17 C18 C19 -163.0(11) . . . . ?
C30 C29 C28 C27 -160.9(8) . . . . ?
C30 C29 C33 C26 169.2(8) . . . . ?
C30 C29 C33 C34 39.4(17) . . . . ?
C30 C29 C33 C32 -72.6(15) . . . . ?
C20 C19 C18 C17 25.0(17) . . . . ?
C26 C27 C28 C29 21.5(13) . . . . ?
C41 C39 C38 C36 15(2) . . . . ?
C41 C39 C38 C47 -27.7(13) . . . . ?
C41 C46 C47 C36 -104.9(8) . . . . ?
C41 C46 C47 C38 -76.3(16) . . . . ?
C41 C46 C47 C44 126.5(11) . . . . ?
C36 C38 C47 C41 -102.2(12) . . . . ?
C36 C38 C47 C45 140.4(16) . . . . ?
C36 C38 C47 C44 81(5) . . . . ?
C36 C38 C47 C46 -36(2) . . . . ?
C36 C46 C47 C41 104.9(8) . . . . ?
C36 C46 C47 C38 28.6(15) . . . . ?
C36 C46 C47 C44 -128.5(11) . . . . ?
C4 C3 C2 C1 -2.5(12) . . . . ?
C14 C13 N4 C3 -146.6(9) . . . . ?
C14 C13 N4 C8 29.7(13) . . . . ?
C14 C13 C12 C11 0.4(12) . . . . ?
C8 N4 C3 C2 -141.2(9) . . . . ?
C8 N4 C3 C4 38.1(11) . . . . ?
C8 C7 C6 N3 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C6 N3 C10 0.0 . . . . ?
C6 N3 C10 C9 0.0 . . . . ?
N3 C10 C9 C8 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C21 C20 C19 C18 1.5(17) . . . . ?
C21 C17 C18 C19 -40.8(15) . . . . ?
C27 C26 C33 C29 -33.6(14) . . . . ?
C27 C26 C33 C34 96.5(16) . . . . ?
C27 C26 C33 C32 -154.2(13) . . . . ?
C19 C20 C21 C17 -26.7(15) . . . . ?
C19 C20 C21 C23 90.4(14) . . . . ?
C19 C20 C21 C22 -119.0(17) . . . . ?
C28 C29 C33 C26 43.7(12) . . . . ?
C28 C29 C33 C34 -86.2(15) . . . . ?
C28 C29 C33 C32 161.8(14) . . . . ?
C37 C36 C38 C39 69(2) . . . . ?
C37 C36 C38 C47 121.9(14) . . . . ?
C37 C36 C46 C41 -77.2(11) . . . . ?
C37 C36 C46 C44 154.1(16) . . . . ?
C37 C36 C46 C43 47.7(17) . . . . ?
C37 C36 C46 C47 -152.0(17) . . . . ?
C37 C36 C47 C41 -31.7(17) . . . . ?
C37 C36 C47 C45 -153.1(18) . . . . ?
C37 C36 C47 C38 -112.2(15) . . . . ?
C37 C36 C47 C44 97(2) . . . . ?
C37 C36 C47 C46 35(2) . . . . ?
C39 C41 C46 C36 -37.3(16) . . . . ?
C39 C41 C46 C44 91(2) . . . . ?
C39 C41 C46 C43 -165.1(16) . . . . ?
C39 C41 C46 C47 34(2) . . . . ?
C39 C41 C47 C36 -80.9(12) . . . . ?
C39 C41 C47 C45 38.3(18) . . . . ?
C39 C41 C47 C38 -30.6(14) . . . . ?
C39 C41 C47 C44 147.9(19) . . . . ?
C39 C41 C47 C46 -150.6(18) . . . . ?
C39 C38 C47 C41 25.0(12) . . . . ?
C39 C38 C47 C36 127.2(16) . . . . ?
C39 C38 C47 C45 -92.4(16) . . . . ?
C39 C38 C47 C44 -152(5) . . . . ?
C39 C38 C47 C46 91(2) . . . . ?
C18 C17 C21 C20 39.0(12) . . . . ?
C18 C17 C21 C23 -80.8(12) . . . . ?
C18 C17 C21 C22 89.2(14) . . . . ?
C38 C36 C46 C41 42.3(15) . . . . ?
C38 C36 C46 C44 -86.4(19) . . . . ?
C38 C36 C46 C43 167.2(18) . . . . ?
C38 C36 C46 C47 -32(2) . . . . ?
C38 C36 C47 C41 80.5(13) . . . . ?
C38 C36 C47 C45 -40.9(19) . . . . ?
C38 C36 C47 C44 -151(2) . . . . ?
C38 C36 C47 C46 146.9(19) . . . . ?
C44 C46 C47 C41 -126.5(11) . . . . ?
C44 C46 C47 C36 128.5(11) . . . . ?
C44 C46 C47 C38 157(2) . . . . ?
C43 C46 C47 C41 -127(6) . . . . ?
C43 C46 C47 C36 128(6) . . . . ?
C43 C46 C47 C38 156(5) . . . . ?
C43 C46 C47 C44 -1(6) . . . . ?
C4AA C17 C21 C20 -79.4(13) . . . . ?
C4AA C17 C21 C23 160.8(13) . . . . ?
C4AA C17 C21 C22 -29.2(16) . . . . ?
C4AA C17 C18 C19 67.9(19) . . . . ?
C33 C26 C27 C28 8.6(14) . . . . ?
C33 C29 C28 C27 -41.0(12) . . . . ?
C31 C29 C28 C27 71.5(15) . . . . ?
C31 C29 C33 C26 -71.3(12) . . . . ?
C31 C29 C33 C34 158.9(14) . . . . ?
C31 C29 C33 C32 46.9(16) . . . . ?
C46 C41 C39 C38 14.0(18) . . . . ?
C46 C41 C47 C36 69.7(16) . . . . ?
C46 C41 C47 C45 -171(3) . . . . ?
C46 C41 C47 C38 120(2) . . . . ?
C46 C41 C47 C44 -61(2) . . . . ?
C46 C36 C38 C39 -36.1(19) . . . . ?
C46 C36 C38 C47 17.1(10) . . . . ?
C46 C36 C47 C41 -66.4(15) . . . . ?
C46 C36 C47 C45 172(3) . . . . ?
C46 C36 C47 C38 -146.9(19) . . . . ?
C46 C36 C47 C44 62(2) . . . . ?
C46 C44 C47 C41 58.2(17) . . . . ?
C46 C44 C47 C36 -61.3(19) . . . . ?
C46 C44 C47 C45 180(2) . . . . ?
C46 C44 C47 C38 -125(5) . . . . ?
C47 C41 C39 C38 30.9(15) . . . . ?
C47 C41 C46 C36 -71.2(17) . . . . ?
C47 C41 C46 C44 57(2) . . . . ?
C47 C41 C46 C43 161(2) . . . . ?
C47 C36 C38 C39 -53.2(16) . . . . ?
C47 C36 C46 C41 74.7(17) . . . . ?
C47 C36 C46 C44 -54.0(19) . . . . ?
C47 C36 C46 C43 -160(3) . . . . ?
C47 C44 C46 C41 -62.8(19) . . . . ?
C47 C44 C46 C36 57.4(18) . . . . ?
C47 C44 C46 C43 180(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.868
####################################################################### 
# 
# 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_LCF-16_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2265023'
loop_
_audit_author_name
_audit_author_address
'Hong-Ru Fu'
;Luoyang Normal University
China
;
_audit_update_record             
;
2023-05-24 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H34 N4 O13 Zn4'
_chemical_formula_sum            'C45 H34 N4 O13 Zn4'
_chemical_formula_weight         1100.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1O1N1H1Zn1
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6827(4)
_cell_length_b                   14.1989(7)
_cell_length_c                   29.7700(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5783.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5620
_cell_measurement_theta_min      4.0230
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22617
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.190
_diffrn_reflns_theta_min         3.376
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00   6.00   1.00   16.63    --  -15.84 -77.00-120.00   35
  2  ω      4.00  48.00   1.00   16.63    --   17.09  38.00  60.00   44
  3  ω     -8.00  87.00   1.00   16.63    --   17.09  19.00 -60.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145292000
_diffrn_orient_matrix_UB_12      0.0046348000
_diffrn_orient_matrix_UB_13      -0.0227428000
_diffrn_orient_matrix_UB_21      0.0171746000
_diffrn_orient_matrix_UB_22      -0.0471545000
_diffrn_orient_matrix_UB_23      0.0001190000
_diffrn_orient_matrix_UB_31      -0.0467139000
_diffrn_orient_matrix_UB_32      -0.0158879000
_diffrn_orient_matrix_UB_33      -0.0070336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.642
_reflns_number_gt                10065
_reflns_number_total             12140
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 
;
 Flack x determined using 3284 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12140
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+2.2395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C42
 1.5 with sigma of 0.1
3. Others
 Fixed Sof: C38(0.5) C22(0.5) C21(0.5) C19(0.5) C23(0.5) C31(0.5) C37(0.5)
 C36(0.5)
4.a Ternary CH refined with riding coordinates:
 C41(H41)
4.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C32(H32A,H32B), C48(H48A,H48B), C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C14(H14), C1(H1), C13(H13), C15(H15), C4(H4), C2(H2), C12(H12),
 C9(H9), C6(H6)
4.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C18(H18A,H18B,H18C), C47(H47A,H47B,H47C), C39(H39A,H39B,
 H39C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65648(5) 0.60335(6) 0.37188(3) 0.03039(18) Uani 1 1 d . . . . .
Zn4 Zn 0.44975(5) 0.48347(6) 0.37571(3) 0.03064(19) Uani 1 1 d . . . . .
Zn3 Zn 0.57336(5) 0.53067(6) 0.46415(3) 0.03112(19) Uani 1 1 d . . . . .
Zn2 Zn 0.64439(5) 0.38205(6) 0.39567(3) 0.03007(19) Uani 1 1 d . . . . .
O7 O 0.5837(3) 0.5055(3) 0.40075(14) 0.0238(9) Uani 1 1 d . . . . .
O5 O 0.4480(3) 0.5195(4) 0.49523(18) 0.0432(12) Uani 1 1 d . . . . .
O8 O 0.3383(4) 0.8590(4) 0.16904(18) 0.0462(13) Uani 1 1 d . . . . .
O9 O 0.4888(4) 0.9102(5) 0.17971(19) 0.0615(19) Uani 1 1 d . . . . .
O12 O 0.1097(4) 0.8373(4) 0.5213(2) 0.0516(14) Uani 1 1 d . . . . .
N2 N 1.3107(4) 0.4582(5) 0.3494(2) 0.0350(14) Uani 1 1 d . . . . .
O2 O 0.4470(4) 0.6161(4) 0.3401(2) 0.0544(15) Uani 1 1 d . . . . .
O4 O 0.4308(4) 0.3463(4) 0.4118(2) 0.0499(14) Uani 1 1 d . . . . .
O6 O 0.3775(3) 0.5531(4) 0.43003(17) 0.0439(13) Uani 1 1 d . . . . .
O11 O 0.2596(3) 0.1138(4) 0.56264(19) 0.0436(12) Uani 1 1 d . . . . .
O1 O 0.5886(4) 0.6877(5) 0.3329(2) 0.071(2) Uani 1 1 d . . . . .
N4 N 0.7851(4) 0.5601(4) 0.34412(19) 0.0336(13) Uani 1 1 d . . . . .
O10 O 0.1710(4) 0.0515(5) 0.50700(18) 0.0548(16) Uani 1 1 d . . . . .
O3 O 0.5752(4) 0.2769(4) 0.4218(2) 0.0516(15) Uani 1 1 d . . . . .
O13 O 0.2074(4) 0.8148(5) 0.5791(2) 0.0661(19) Uani 1 1 d . . . . .
C26 C 0.2490(5) 0.0872(5) 0.5223(3) 0.0389(17) Uani 1 1 d . . . . .
N3 N 1.0322(4) 0.4183(5) 0.2944(3) 0.0501(19) Uani 1 1 d . . . . .
C3 C 0.9487(4) 0.4680(5) 0.3109(3) 0.0362(16) Uani 1 1 d . . . . .
C34 C 0.4119(5) 0.8794(5) 0.1935(3) 0.0388(17) Uani 1 1 d . . . . .
C16 C 0.4831(5) 0.2796(5) 0.4238(3) 0.0381(17) Uani 1 1 d . . . . .
C40 C 0.3746(4) 0.5445(5) 0.4716(2) 0.0334(16) Uani 1 1 d . . . . .
C5 C 0.7952(5) 0.5424(6) 0.2995(3) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.7456 0.5610 0.2800 0.056 Uiso 1 1 calc R . . . .
C28 C 0.4974(6) 0.6846(7) 0.3289(3) 0.047(2) Uani 1 1 d . . . . .
C14 C 1.2457(5) 0.5287(5) 0.3478(3) 0.0378(16) Uani 1 1 d . . . . .
H14 H 1.2636 0.5870 0.3594 0.045 Uiso 1 1 calc R . . . .
C11 C 1.1252(5) 0.4308(6) 0.3132(3) 0.0362(16) Uani 1 1 d . . . . .
C1 C 0.8563(5) 0.5304(7) 0.3706(3) 0.0468(19) Uani 1 1 d . . . . .
H1 H 0.8489 0.5394 0.4013 0.056 Uiso 1 1 calc R . . . .
C33 C 0.4003(6) 0.8642(6) 0.2446(3) 0.0428(18) Uani 1 1 d . . . . .
C45 C 0.1638(5) 0.7871(6) 0.5449(3) 0.0404(17) Uani 1 1 d . . . . .
C13 C 1.2829(5) 0.3750(6) 0.3334(3) 0.046(2) Uani 1 1 d . . . . .
H13 H 1.3272 0.3254 0.3345 0.055 Uiso 1 1 calc R . . . .
C15 C 1.1537(5) 0.5185(6) 0.3299(3) 0.0392(17) Uani 1 1 d . . . . .
H15 H 1.1109 0.5694 0.3289 0.047 Uiso 1 1 calc R . . . .
C24 C 0.3289(6) 0.0986(5) 0.4891(3) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.8763(5) 0.4980(6) 0.2821(3) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.8821 0.4884 0.2514 0.057 Uiso 1 1 calc R . . . .
C2 C 0.9389(5) 0.4879(6) 0.3562(3) 0.0456(19) Uani 1 1 d . . . . .
H2 H 0.9883 0.4724 0.3764 0.055 Uiso 1 1 calc R . . . .
C29 C 0.4469(6) 0.7712(6) 0.3093(3) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.4373(5) 0.1890(5) 0.4415(3) 0.0418(18) Uani 1 1 d . . . . .
C12 C 1.1914(5) 0.3584(6) 0.3153(3) 0.048(2) Uani 1 1 d . . . . .
H12 H 1.1749 0.2988 0.3047 0.057 Uiso 1 1 calc R . . . .
C41 C 0.2811(6) 0.5661(6) 0.4961(3) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.2790 0.5218 0.5213 0.057 Uiso 1 1 calc R . . . .
C10 C 1.0179(6) 0.3516(7) 0.2588(4) 0.061(3) Uani 1 1 d . . . . .
C46 C 0.1787(5) 0.6851(6) 0.5304(3) 0.0419(18) Uani 1 1 d . . . . .
C9 C 1.0807(9) 0.3446(9) 0.2239(4) 0.086(4) Uani 1 1 d . . . . .
H9 H 1.1366 0.3817 0.2220 0.103 Uiso 1 1 calc R . . . .
N1 N 0.9930(8) 0.2140(10) 0.1933(5) 0.119(5) Uani 1 1 d . . . . .
C38 C 0.4191(9) 0.7597(10) 0.2590(5) 0.033(3) Uani 0.5 1 d . . P . .
C44 C 0.3416(8) 0.7359(7) 0.4951(5) 0.093(4) Uani 1 1 d . . . . .
H44A H 0.4093 0.7181 0.4939 0.139 Uiso 1 1 calc GR . . . .
H44B H 0.3355 0.7948 0.5107 0.139 Uiso 1 1 calc GR . . . .
H44C H 0.3165 0.7424 0.4652 0.139 Uiso 1 1 calc GR . . . .
C8 C 1.0559(14) 0.2754(11) 0.1889(5) 0.114(5) Uani 1 1 d . . . . .
C49 C 0.1915(7) 0.5488(13) 0.4705(4) 0.112(5) Uani 1 1 d . . . . .
H49A H 0.1565 0.4934 0.4807 0.134 Uiso 1 1 calc R . . . .
H49B H 0.2029 0.5453 0.4384 0.134 Uiso 1 1 calc R . . . .
C42 C 0.2886(11) 0.6665(11) 0.5180(5) 0.105(4) Uiso 1 1 d D . . . .
C6 C 0.9425(8) 0.2895(11) 0.2624(7) 0.143(8) Uani 1 1 d . . . . .
H6 H 0.8977 0.2915 0.2858 0.172 Uiso 1 1 calc R . . . .
C32 C 0.4459(12) 0.9357(10) 0.2718(4) 0.120(6) Uani 1 1 d . . . . .
H32A H 0.3983 0.9738 0.2877 0.143 Uiso 1 1 calc R . . . .
H32B H 0.4888 0.9760 0.2544 0.143 Uiso 1 1 calc R . . . .
C7 C 0.9378(10) 0.2205(14) 0.2272(8) 0.165(10) Uani 1 1 d . . . . .
C30 C 0.509(2) 0.8643(11) 0.3069(8) 0.212(13) Uani 1 1 d . . . . .
C48 C 0.1339(9) 0.6557(10) 0.4871(6) 0.118(6) Uani 1 1 d . . . . .
H48A H 0.1439 0.7039 0.4644 0.141 Uiso 1 1 calc R . . . .
H48B H 0.0642 0.6460 0.4908 0.141 Uiso 1 1 calc R . . . .
C35 C 0.5064(8) 0.7180(7) 0.2314(3) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.4035(16) 0.1343(10) 0.4031(6) 0.153(7) Uani 1 1 d . . . . .
H18A H 0.3864 0.1762 0.3790 0.230 Uiso 1 1 calc GR . . . .
H18B H 0.3472 0.0981 0.4116 0.230 Uiso 1 1 calc GR . . . .
H18C H 0.4546 0.0927 0.3934 0.230 Uiso 1 1 calc GR . . . .
C47 C 0.1464(17) 0.6218(11) 0.5698(6) 0.171(9) Uani 1 1 d . . . . .
H47A H 0.1125 0.6591 0.5917 0.257 Uiso 1 1 calc GR . . . .
H47B H 0.2028 0.5935 0.5834 0.257 Uiso 1 1 calc GR . . . .
H47C H 0.1037 0.5733 0.5588 0.257 Uiso 1 1 calc GR . . . .
C25 C 0.4221(11) 0.0584(19) 0.5074(6) 0.213(14) Uani 1 1 d . . . . .
H25A H 0.4322 -0.0069 0.4990 0.255 Uiso 1 1 calc R . . . .
H25B H 0.4283 0.0660 0.5397 0.255 Uiso 1 1 calc R . . . .
C27 C 0.4993(12) 0.1404(16) 0.4755(10) 0.218(15) Uani 1 1 d . . . . .
C20 C 0.3253(15) 0.2767(8) 0.4965(6) 0.143(8) Uani 1 1 d . . . . .
C39 C 0.3484(13) 0.7848(16) 0.3308(10) 0.258(19) Uani 1 1 d . . . . .
H39A H 0.3539 0.7765 0.3627 0.387 Uiso 1 1 calc GR . . . .
H39B H 0.3033 0.7394 0.3188 0.387 Uiso 1 1 calc GR . . . .
H39C H 0.3250 0.8472 0.3245 0.387 Uiso 1 1 calc GR . . . .
C43 C 0.3677(13) 0.6673(14) 0.5626(6) 0.154(7) Uani 1 1 d D . . . .
H43A H 0.3366 0.6392 0.5882 0.231 Uiso 1 1 calc GR . . . .
H43B H 0.3854 0.7310 0.5696 0.231 Uiso 1 1 calc GR . . . .
H43C H 0.4253 0.6321 0.5551 0.231 Uiso 1 1 calc GR . . . .
C22 C 0.3825(15) 0.2029(15) 0.4876(7) 0.054(5) Uani 0.5 1 d . . P . .
C21 C 0.3378(12) 0.1984(13) 0.4676(6) 0.042(4) Uani 0.5 1 d . . P . .
C19 C 0.2459(11) 0.2266(16) 0.4406(6) 0.058(5) Uani 0.5 1 d . . P . .
C23 C 0.4479(16) 0.219(2) 0.5263(8) 0.085(8) Uani 0.5 1 d . . P . .
C31 C 0.4899(13) 0.7973(15) 0.2604(6) 0.053(5) Uani 0.5 1 d . . P . .
C37 C 0.3155(12) 0.8161(18) 0.2585(7) 0.071(6) Uani 0.5 1 d . . P . .
C36 C 0.3305(16) 0.6958(16) 0.2516(7) 0.075(7) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.914(4) . ?
Zn1 O1 1.908(6) . ?
Zn1 N4 2.039(5) . ?
Zn1 O13 1.992(6) 4_566 ?
Zn4 O7 2.003(4) . ?
Zn4 O9 2.124(5) 3_645 ?
Zn4 N2 2.089(5) 1_455 ?
Zn4 O2 2.162(6) . ?
Zn4 O4 2.240(5) . ?
Zn4 O6 2.138(5) . ?
Zn3 O7 1.926(4) . ?
Zn3 O5 1.955(5) . ?
Zn3 O12 1.988(6) 4_566 ?
Zn3 O10 1.970(5) 4_556 ?
Zn2 O7 1.945(4) . ?
Zn2 O8 1.968(5) 3_645 ?
Zn2 O11 2.007(5) 4_556 ?
Zn2 O3 1.932(5) . ?
O5 C40 1.277(8) . ?
O8 Zn2 1.968(5) 3_655 ?
O8 C34 1.277(9) . ?
O9 Zn4 2.124(5) 3_655 ?
O9 C34 1.212(9) . ?
O12 Zn3 1.988(6) 4_466 ?
O12 C45 1.246(9) . ?
N2 Zn4 2.089(5) 1_655 ?
N2 C14 1.341(9) . ?
N2 C13 1.328(10) . ?
O2 C28 1.238(10) . ?
O4 C16 1.239(9) . ?
O6 C40 1.243(9) . ?
O11 Zn2 2.007(5) 4_456 ?
O11 C26 1.266(9) . ?
O1 C28 1.254(10) . ?
N4 C5 1.359(10) . ?
N4 C1 1.322(9) . ?
O10 Zn3 1.970(5) 4_456 ?
O10 C26 1.267(9) . ?
O3 C16 1.262(9) . ?
O13 Zn1 1.992(6) 4_466 ?
O13 C45 1.242(9) . ?
C26 C24 1.482(10) . ?
N3 C3 1.430(9) . ?
N3 C11 1.401(8) . ?
N3 C10 1.436(11) . ?
C3 C4 1.377(10) . ?
C3 C2 1.385(11) . ?
C34 C33 1.543(10) . ?
C16 C17 1.526(10) . ?
C40 C41 1.505(9) . ?
C5 C4 1.377(10) . ?
C28 C29 1.527(12) . ?
C14 C15 1.375(9) . ?
C11 C15 1.397(11) . ?
C11 C12 1.372(10) . ?
C1 C2 1.351(10) . ?
C33 C38 1.566(15) . ?
C33 C32 1.441(14) . ?
C33 C31 1.620(18) . ?
C45 C46 1.525(11) . ?
C13 C12 1.384(10) . ?
C24 C25 1.500(16) . ?
C24 C22 1.65(2) . ?
C24 C21 1.560(19) . ?
C29 C38 1.554(16) . ?
C29 C30 1.57(2) . ?
C29 C39 1.505(18) . ?
C29 C31 1.613(18) . ?
C17 C18 1.456(18) . ?
C17 C27 1.49(2) . ?
C17 C22 1.58(2) . ?
C17 C21 1.574(16) . ?
C41 C49 1.464(13) . ?
C41 C42 1.571(17) . ?
C10 C9 1.353(15) . ?
C10 C6 1.361(16) . ?
C46 C42 1.571(16) . ?
C46 C48 1.487(16) . ?
C46 C47 1.543(15) . ?
C9 C8 1.471(17) . ?
N1 C8 1.232(19) . ?
N1 C7 1.26(2) . ?
C38 C35 1.565(18) . ?
C38 C31 1.11(2) . ?
C38 C37 1.63(2) . ?
C38 C36 1.53(2) . ?
C44 C42 1.400(18) . ?
C49 C48 1.780(19) . ?
C42 C43 1.71(2) . ?
C6 C7 1.44(2) . ?
C32 C30 1.69(2) . ?
C30 C31 1.70(3) . ?
C35 C31 1.44(2) . ?
C25 C27 1.84(2) . ?
C20 C22 1.33(2) . ?
C20 C21 1.41(2) . ?
C22 C21 0.85(2) . ?
C22 C23 1.48(3) . ?
C21 C19 1.55(2) . ?

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
O7 Zn1 N4 114.4(2) . . ?
O7 Zn1 O13 106.0(2) . 4_566 ?
O1 Zn1 O7 118.4(2) . . ?
O1 Zn1 N4 111.3(3) . . ?
O1 Zn1 O13 104.5(3) . 4_566 ?
O13 Zn1 N4 99.9(2) 4_566 . ?
O7 Zn4 O9 90.20(19) . 3_645 ?
O7 Zn4 N2 179.0(2) . 1_455 ?
O7 Zn4 O2 93.61(19) . . ?
O7 Zn4 O4 93.59(18) . . ?
O7 Zn4 O6 93.97(18) . . ?
O9 Zn4 O2 93.0(3) 3_645 . ?
O9 Zn4 O4 89.6(3) 3_645 . ?
O9 Zn4 O6 175.7(2) 3_645 . ?
N2 Zn4 O9 89.1(2) 1_455 3_645 ?
N2 Zn4 O2 87.1(2) 1_455 . ?
N2 Zn4 O4 85.7(2) 1_455 . ?
N2 Zn4 O6 86.7(2) 1_455 . ?
O2 Zn4 O4 172.3(2) . . ?
O6 Zn4 O2 87.7(2) . . ?
O6 Zn4 O4 89.2(2) . . ?
O7 Zn3 O5 120.9(2) . . ?
O7 Zn3 O12 111.8(2) . 4_566 ?
O7 Zn3 O10 105.5(2) . 4_556 ?
O5 Zn3 O12 101.1(2) . 4_566 ?
O5 Zn3 O10 109.9(2) . 4_556 ?
O10 Zn3 O12 107.1(3) 4_556 4_566 ?
O7 Zn2 O8 106.1(2) . 3_645 ?
O7 Zn2 O11 105.1(2) . 4_556 ?
O8 Zn2 O11 121.0(2) 3_645 4_556 ?
O3 Zn2 O7 117.1(2) . . ?
O3 Zn2 O8 109.0(3) . 3_645 ?
O3 Zn2 O11 99.1(2) . 4_556 ?
Zn1 O7 Zn4 115.0(2) . . ?
Zn1 O7 Zn3 110.1(2) . . ?
Zn1 O7 Zn2 113.4(2) . . ?
Zn3 O7 Zn4 109.06(19) . . ?
Zn3 O7 Zn2 106.0(2) . . ?
Zn2 O7 Zn4 102.78(19) . . ?
C40 O5 Zn3 114.0(4) . . ?
C34 O8 Zn2 115.2(5) . 3_655 ?
C34 O9 Zn4 141.7(5) . 3_655 ?
C45 O12 Zn3 124.4(5) . 4_466 ?
C14 N2 Zn4 119.3(5) . 1_655 ?
C13 N2 Zn4 123.2(5) . 1_655 ?
C13 N2 C14 117.5(6) . . ?
C28 O2 Zn4 143.7(5) . . ?
C16 O4 Zn4 137.4(5) . . ?
C40 O6 Zn4 136.2(5) . . ?
C26 O11 Zn2 120.3(5) . 4_456 ?
C28 O1 Zn1 121.4(6) . . ?
C5 N4 Zn1 122.6(5) . . ?
C1 N4 Zn1 119.4(5) . . ?
C1 N4 C5 116.7(6) . . ?
C26 O10 Zn3 130.7(5) . 4_456 ?
C16 O3 Zn2 119.0(5) . . ?
C45 O13 Zn1 128.1(5) . 4_466 ?
O11 C26 O10 123.8(6) . . ?
O11 C26 C24 121.0(7) . . ?
O10 C26 C24 115.2(7) . . ?
C3 N3 C10 118.1(6) . . ?
C11 N3 C3 121.7(6) . . ?
C11 N3 C10 120.1(6) . . ?
C4 C3 N3 120.9(7) . . ?
C4 C3 C2 118.3(7) . . ?
C2 C3 N3 120.8(6) . . ?
O8 C34 C33 116.7(6) . . ?
O9 C34 O8 125.0(7) . . ?
O9 C34 C33 118.3(7) . . ?
O4 C16 O3 125.9(7) . . ?
O4 C16 C17 120.5(6) . . ?
O3 C16 C17 113.6(7) . . ?
O5 C40 C41 117.2(7) . . ?
O6 C40 O5 123.4(6) . . ?
O6 C40 C41 119.3(7) . . ?
N4 C5 C4 122.2(7) . . ?
O2 C28 O1 123.8(8) . . ?
O2 C28 C29 118.9(7) . . ?
O1 C28 C29 117.3(8) . . ?
N2 C14 C15 122.9(7) . . ?
C15 C11 N3 120.6(7) . . ?
C12 C11 N3 121.5(7) . . ?
C12 C11 C15 117.9(6) . . ?
N4 C1 C2 124.8(7) . . ?
C34 C33 C38 112.6(8) . . ?
C34 C33 C31 106.8(8) . . ?
C38 C33 C31 40.6(9) . . ?
C32 C33 C34 114.3(8) . . ?
C32 C33 C38 116.3(10) . . ?
C32 C33 C31 85.5(11) . . ?
O12 C45 C46 117.5(7) . . ?
O13 C45 O12 124.5(7) . . ?
O13 C45 C46 118.0(7) . . ?
N2 C13 C12 123.4(7) . . ?
C14 C15 C11 119.2(7) . . ?
C26 C24 C25 110.1(8) . . ?
C26 C24 C22 116.3(9) . . ?
C26 C24 C21 115.5(8) . . ?
C25 C24 C22 88.5(14) . . ?
C25 C24 C21 115.4(12) . . ?
C21 C24 C22 30.7(8) . . ?
C5 C4 C3 119.2(7) . . ?
C1 C2 C3 118.7(7) . . ?
C28 C29 C38 113.2(8) . . ?
C28 C29 C30 116.8(10) . . ?
C28 C29 C31 111.4(8) . . ?
C38 C29 C30 100.3(10) . . ?
C38 C29 C31 40.9(9) . . ?
C30 C29 C31 64.5(12) . . ?
C39 C29 C28 110.2(9) . . ?
C39 C29 C38 101.7(14) . . ?
C39 C29 C30 113.3(16) . . ?
C39 C29 C31 132.9(12) . . ?
C16 C17 C22 113.0(9) . . ?
C16 C17 C21 117.0(9) . . ?
C18 C17 C16 108.0(9) . . ?
C18 C17 C27 117.8(15) . . ?
C18 C17 C22 126.7(12) . . ?
C18 C17 C21 99.1(12) . . ?
C27 C17 C16 113.1(9) . . ?
C27 C17 C22 74.8(14) . . ?
C27 C17 C21 101.3(12) . . ?
C21 C17 C22 31.5(8) . . ?
C11 C12 C13 119.2(7) . . ?
C40 C41 C42 109.3(8) . . ?
C49 C41 C40 115.2(8) . . ?
C49 C41 C42 115.0(10) . . ?
C9 C10 N3 122.0(9) . . ?
C9 C10 C6 119.7(11) . . ?
C6 C10 N3 118.2(11) . . ?
C45 C46 C42 110.7(8) . . ?
C45 C46 C47 107.4(8) . . ?
C48 C46 C45 117.3(9) . . ?
C48 C46 C42 98.3(9) . . ?
C48 C46 C47 112.2(12) . . ?
C47 C46 C42 110.8(11) . . ?
C10 C9 C8 116.4(12) . . ?
C8 N1 C7 116.8(13) . . ?
C33 C38 C37 52.3(9) . . ?
C29 C38 C33 101.8(10) . . ?
C29 C38 C35 111.0(9) . . ?
C29 C38 C37 99.8(12) . . ?
C35 C38 C33 109.9(9) . . ?
C35 C38 C37 147.8(12) . . ?
C31 C38 C33 72.3(12) . . ?
C31 C38 C29 72.4(12) . . ?
C31 C38 C35 62.3(12) . . ?
C31 C38 C37 121.6(17) . . ?
C31 C38 C36 170(2) . . ?
C36 C38 C33 113.1(11) . . ?
C36 C38 C29 113.3(12) . . ?
C36 C38 C35 107.8(15) . . ?
C36 C38 C37 66.5(13) . . ?
N1 C8 C9 124.0(15) . . ?
C41 C49 C48 94.8(10) . . ?
C41 C42 C43 111.6(12) . . ?
C46 C42 C41 100.8(10) . . ?
C46 C42 C43 114.9(11) . . ?
C44 C42 C41 118.1(12) . . ?
C44 C42 C46 119.5(12) . . ?
C44 C42 C43 92.6(12) . . ?
C10 C6 C7 114.7(15) . . ?
C33 C32 C30 98.4(11) . . ?
N1 C7 C6 127.3(16) . . ?
C29 C30 C32 104.8(14) . . ?
C29 C30 C31 58.9(9) . . ?
C32 C30 C31 75.7(10) . . ?
C46 C48 C49 107.2(10) . . ?
C31 C35 C38 43.0(9) . . ?
C24 C25 C27 93.4(11) . . ?
C17 C27 C25 108.5(11) . . ?
C22 C20 C21 36.1(9) . . ?
C17 C22 C24 97.1(12) . . ?
C20 C22 C24 116.0(15) . . ?
C20 C22 C17 123.4(16) . . ?
C20 C22 C23 94.3(19) . . ?
C21 C22 C24 68.7(19) . . ?
C21 C22 C17 74.2(17) . . ?
C21 C22 C20 77(2) . . ?
C21 C22 C23 171(3) . . ?
C23 C22 C24 112.9(17) . . ?
C23 C22 C17 114.2(15) . . ?
C24 C21 C17 101.1(10) . . ?
C20 C21 C24 117.1(12) . . ?
C20 C21 C17 118.2(15) . . ?
C20 C21 C19 90.8(15) . . ?
C22 C21 C24 81(2) . . ?
C22 C21 C17 74.4(17) . . ?
C22 C21 C20 67(2) . . ?
C22 C21 C19 158(3) . . ?
C19 C21 C24 112.7(14) . . ?
C19 C21 C17 118.0(13) . . ?
C33 C31 C30 91.4(12) . . ?
C29 C31 C33 96.9(9) . . ?
C29 C31 C30 56.5(11) . . ?
C38 C31 C33 67.0(11) . . ?
C38 C31 C29 66.7(12) . . ?
C38 C31 C30 115.8(18) . . ?
C38 C31 C35 74.7(16) . . ?
C35 C31 C33 113.9(13) . . ?
C35 C31 C29 114.8(14) . . ?
C35 C31 C30 154.6(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C28 O2 -18.2(14) . . . . ?
Zn1 O1 C28 C29 161.5(6) . . . . ?
Zn1 N4 C5 C4 -168.5(7) . . . . ?
Zn1 N4 C1 C2 170.2(7) . . . . ?
Zn1 O13 C45 O12 42.8(12) 4_466 . . . ?
Zn1 O13 C45 C46 -138.4(6) 4_466 . . . ?
Zn4 O9 C34 O8 22.5(16) 3_655 . . . ?
Zn4 O9 C34 C33 -156.9(7) 3_655 . . . ?
Zn4 N2 C14 C15 178.2(6) 1_655 . . . ?
Zn4 N2 C13 C12 -179.0(7) 1_655 . . . ?
Zn4 O2 C28 O1 11.0(17) . . . . ?
Zn4 O2 C28 C29 -168.6(7) . . . . ?
Zn4 O4 C16 O3 8.4(14) . . . . ?
Zn4 O4 C16 C17 -169.6(6) . . . . ?
Zn4 O6 C40 O5 35.1(12) . . . . ?
Zn4 O6 C40 C41 -146.1(6) . . . . ?
Zn3 O5 C40 O6 16.7(9) . . . . ?
Zn3 O5 C40 C41 -162.1(5) . . . . ?
Zn3 O12 C45 O13 -5.2(11) 4_466 . . . ?
Zn3 O12 C45 C46 176.0(5) 4_466 . . . ?
Zn3 O10 C26 O11 -34.1(12) 4_456 . . . ?
Zn3 O10 C26 C24 147.3(6) 4_456 . . . ?
Zn2 O8 C34 O9 -0.6(11) 3_655 . . . ?
Zn2 O8 C34 C33 178.7(5) 3_655 . . . ?
Zn2 O11 C26 O10 -8.8(11) 4_456 . . . ?
Zn2 O11 C26 C24 169.7(5) 4_456 . . . ?
Zn2 O3 C16 O4 -3.0(12) . . . . ?
Zn2 O3 C16 C17 175.1(5) . . . . ?
O5 C40 C41 C49 -151.0(10) . . . . ?
O5 C40 C41 C42 77.7(10) . . . . ?
O8 C34 C33 C38 82.8(9) . . . . ?
O8 C34 C33 C32 -141.6(10) . . . . ?
O8 C34 C33 C31 125.7(11) . . . . ?
O9 C34 C33 C38 -97.8(10) . . . . ?
O9 C34 C33 C32 37.8(13) . . . . ?
O9 C34 C33 C31 -54.9(12) . . . . ?
O12 C45 C46 C42 116.4(9) . . . . ?
O12 C45 C46 C48 4.8(12) . . . . ?
O12 C45 C46 C47 -122.6(11) . . . . ?
N2 C14 C15 C11 1.1(12) . . . . ?
N2 C13 C12 C11 0.4(14) . . . . ?
O2 C28 C29 C38 -79.1(11) . . . . ?
O2 C28 C29 C30 165.2(13) . . . . ?
O2 C28 C29 C39 34.1(18) . . . . ?
O2 C28 C29 C31 -123.4(12) . . . . ?
O4 C16 C17 C18 78.9(12) . . . . ?
O4 C16 C17 C27 -148.9(15) . . . . ?
O4 C16 C17 C22 -66.3(13) . . . . ?
O4 C16 C17 C21 -31.8(13) . . . . ?
O6 C40 C41 C49 30.1(12) . . . . ?
O6 C40 C41 C42 -101.2(10) . . . . ?
O11 C26 C24 C25 51.1(15) . . . . ?
O11 C26 C24 C22 -47.5(13) . . . . ?
O11 C26 C24 C21 -81.7(12) . . . . ?
O1 C28 C29 C38 101.2(11) . . . . ?
O1 C28 C29 C30 -14.5(16) . . . . ?
O1 C28 C29 C39 -145.6(16) . . . . ?
O1 C28 C29 C31 56.9(13) . . . . ?
N4 C5 C4 C3 1.8(13) . . . . ?
N4 C1 C2 C3 -4.3(13) . . . . ?
O10 C26 C24 C25 -130.2(14) . . . . ?
O10 C26 C24 C22 131.2(11) . . . . ?
O10 C26 C24 C21 97.0(12) . . . . ?
O3 C16 C17 C18 -99.4(12) . . . . ?
O3 C16 C17 C27 32.9(16) . . . . ?
O3 C16 C17 C22 115.5(11) . . . . ?
O3 C16 C17 C21 150.0(10) . . . . ?
O13 C45 C46 C42 -62.5(11) . . . . ?
O13 C45 C46 C48 -174.1(9) . . . . ?
O13 C45 C46 C47 58.6(12) . . . . ?
C26 C24 C25 C27 -150.7(12) . . . . ?
C26 C24 C22 C17 -166.0(9) . . . . ?
C26 C24 C22 C20 -33(2) . . . . ?
C26 C24 C22 C21 -96.1(18) . . . . ?
C26 C24 C22 C23 73.9(18) . . . . ?
C26 C24 C21 C17 171.1(9) . . . . ?
C26 C24 C21 C20 41.3(19) . . . . ?
C26 C24 C21 C22 99.2(18) . . . . ?
C26 C24 C21 C19 -62.0(16) . . . . ?
N3 C3 C4 C5 177.5(8) . . . . ?
N3 C3 C2 C1 -176.3(7) . . . . ?
N3 C11 C15 C14 -179.6(7) . . . . ?
N3 C11 C12 C13 178.9(8) . . . . ?
N3 C10 C9 C8 -178.2(11) . . . . ?
N3 C10 C6 C7 -175.3(14) . . . . ?
C3 N3 C11 C15 -33.8(12) . . . . ?
C3 N3 C11 C12 146.8(8) . . . . ?
C3 N3 C10 C9 138.2(10) . . . . ?
C3 N3 C10 C6 -46.6(14) . . . . ?
C34 C33 C38 C29 156.8(7) . . . . ?
C34 C33 C38 C35 39.2(12) . . . . ?
C34 C33 C38 C31 89.8(13) . . . . ?
C34 C33 C38 C37 -109.8(13) . . . . ?
C34 C33 C38 C36 -81.3(15) . . . . ?
C34 C33 C32 C30 -130.0(13) . . . . ?
C34 C33 C31 C29 -166.4(9) . . . . ?
C34 C33 C31 C38 -105.4(12) . . . . ?
C34 C33 C31 C30 137.2(12) . . . . ?
C34 C33 C31 C35 -45.4(15) . . . . ?
C16 C17 C27 C25 161.1(13) . . . . ?
C16 C17 C22 C24 169.9(8) . . . . ?
C16 C17 C22 C20 42(2) . . . . ?
C16 C17 C22 C21 105(2) . . . . ?
C16 C17 C22 C23 -71(2) . . . . ?
C16 C17 C21 C24 -167.3(9) . . . . ?
C16 C17 C21 C20 -38.2(19) . . . . ?
C16 C17 C21 C22 -90(2) . . . . ?
C16 C17 C21 C19 69.4(18) . . . . ?
C40 C41 C49 C48 -136.0(9) . . . . ?
C40 C41 C42 C46 166.2(8) . . . . ?
C40 C41 C42 C44 34.2(16) . . . . ?
C40 C41 C42 C43 -71.3(13) . . . . ?
C5 N4 C1 C2 3.0(12) . . . . ?
C28 C29 C38 C33 -163.4(7) . . . . ?
C28 C29 C38 C35 -46.5(12) . . . . ?
C28 C29 C38 C31 -96.4(13) . . . . ?
C28 C29 C38 C37 143.4(11) . . . . ?
C28 C29 C38 C36 74.9(15) . . . . ?
C28 C29 C30 C32 165.1(11) . . . . ?
C28 C29 C30 C31 102.3(10) . . . . ?
C28 C29 C31 C33 162.5(9) . . . . ?
C28 C29 C31 C38 101.2(13) . . . . ?
C28 C29 C31 C30 -110.4(12) . . . . ?
C28 C29 C31 C35 42.2(16) . . . . ?
C14 N2 C13 C12 0.5(13) . . . . ?
C11 N3 C3 C4 144.2(8) . . . . ?
C11 N3 C3 C2 -35.4(12) . . . . ?
C11 N3 C10 C9 -43.9(15) . . . . ?
C11 N3 C10 C6 131.2(12) . . . . ?
C1 N4 C5 C4 -1.6(12) . . . . ?
C33 C38 C35 C31 56.3(12) . . . . ?
C33 C38 C31 C29 109.0(9) . . . . ?
C33 C38 C31 C30 79.9(14) . . . . ?
C33 C38 C31 C35 -124.8(9) . . . . ?
C33 C32 C30 C29 -28.8(18) . . . . ?
C33 C32 C30 C31 23.0(14) . . . . ?
C45 C46 C42 C41 -169.9(8) . . . . ?
C45 C46 C42 C44 -38.8(16) . . . . ?
C45 C46 C42 C43 69.9(14) . . . . ?
C45 C46 C48 C49 163.0(8) . . . . ?
C13 N2 C14 C15 -1.3(11) . . . . ?
C15 C11 C12 C13 -0.5(13) . . . . ?
C24 C25 C27 C17 -12(2) . . . . ?
C24 C22 C21 C17 -104.4(8) . . . . ?
C24 C22 C21 C20 124.9(10) . . . . ?
C24 C22 C21 C19 129(6) . . . . ?
C4 C3 C2 C1 4.2(12) . . . . ?
C2 C3 C4 C5 -3.0(12) . . . . ?
C29 C38 C35 C31 -55.5(12) . . . . ?
C29 C38 C31 C33 -109.0(9) . . . . ?
C29 C38 C31 C30 -29.0(12) . . . . ?
C29 C38 C31 C35 126.2(9) . . . . ?
C29 C30 C31 C33 97.4(10) . . . . ?
C29 C30 C31 C38 32.3(15) . . . . ?
C29 C30 C31 C35 -77(4) . . . . ?
C17 C22 C21 C24 104.4(8) . . . . ?
C17 C22 C21 C20 -130.7(10) . . . . ?
C17 C22 C21 C19 -127(6) . . . . ?
C12 C11 C15 C14 -0.2(11) . . . . ?
C41 C49 C48 C46 -24.2(12) . . . . ?
C10 N3 C3 C4 -38.0(12) . . . . ?
C10 N3 C3 C2 142.4(9) . . . . ?
C10 N3 C11 C15 148.4(9) . . . . ?
C10 N3 C11 C12 -31.0(13) . . . . ?
C10 C9 C8 N1 -13(2) . . . . ?
C10 C6 C7 N1 -3(3) . . . . ?
C9 C10 C6 C7 0(2) . . . . ?
C38 C33 C32 C30 3.9(16) . . . . ?
C38 C33 C31 C29 -61.0(12) . . . . ?
C38 C33 C31 C30 -117.5(17) . . . . ?
C38 C33 C31 C35 60.0(16) . . . . ?
C38 C29 C30 C32 42.4(17) . . . . ?
C38 C29 C30 C31 -20.4(10) . . . . ?
C38 C29 C31 C33 61.3(11) . . . . ?
C38 C29 C31 C30 148.4(16) . . . . ?
C38 C29 C31 C35 -59.0(15) . . . . ?
C38 C35 C31 C33 -55.7(12) . . . . ?
C38 C35 C31 C29 54.7(12) . . . . ?
C38 C35 C31 C30 118(4) . . . . ?
C8 N1 C7 C6 -3(3) . . . . ?
C49 C41 C42 C46 34.8(13) . . . . ?
C49 C41 C42 C44 -97.2(15) . . . . ?
C49 C41 C42 C43 157.3(11) . . . . ?
C42 C41 C49 C48 -7.5(12) . . . . ?
C42 C46 C48 C49 44.4(12) . . . . ?
C6 C10 C9 C8 7(2) . . . . ?
C32 C33 C38 C29 22.2(12) . . . . ?
C32 C33 C38 C35 -95.4(12) . . . . ?
C32 C33 C38 C31 -44.8(15) . . . . ?
C32 C33 C38 C37 115.5(15) . . . . ?
C32 C33 C38 C36 144.0(15) . . . . ?
C32 C33 C31 C29 79.6(11) . . . . ?
C32 C33 C31 C38 140.6(13) . . . . ?
C32 C33 C31 C30 23.1(13) . . . . ?
C32 C33 C31 C35 -159.4(13) . . . . ?
C32 C30 C31 C33 -20.1(12) . . . . ?
C32 C30 C31 C29 -117.5(15) . . . . ?
C32 C30 C31 C38 -85.2(18) . . . . ?
C32 C30 C31 C35 165(4) . . . . ?
C7 N1 C8 C9 11(3) . . . . ?
C30 C29 C38 C33 -38.2(13) . . . . ?
C30 C29 C38 C35 78.6(14) . . . . ?
C30 C29 C38 C31 28.7(16) . . . . ?
C30 C29 C38 C37 -91.5(15) . . . . ?
C30 C29 C38 C36 -160.0(16) . . . . ?
C30 C29 C31 C33 -87.1(14) . . . . ?
C30 C29 C31 C38 -148.4(16) . . . . ?
C30 C29 C31 C35 152.6(17) . . . . ?
C48 C46 C42 C41 -46.6(11) . . . . ?
C48 C46 C42 C44 84.6(15) . . . . ?
C48 C46 C42 C43 -166.7(13) . . . . ?
C35 C38 C31 C33 124.8(9) . . . . ?
C35 C38 C31 C29 -126.2(9) . . . . ?
C35 C38 C31 C30 -155.2(17) . . . . ?
C18 C17 C27 C25 -72(2) . . . . ?
C18 C17 C22 C24 32.6(18) . . . . ?
C18 C17 C22 C20 -95(2) . . . . ?
C18 C17 C22 C21 -33(3) . . . . ?
C18 C17 C22 C23 151.7(18) . . . . ?
C18 C17 C21 C24 77.0(12) . . . . ?
C18 C17 C21 C20 -153.8(15) . . . . ?
C18 C17 C21 C22 154(2) . . . . ?
C18 C17 C21 C19 -46.3(18) . . . . ?
C47 C46 C42 C41 71.1(12) . . . . ?
C47 C46 C42 C44 -157.8(14) . . . . ?
C47 C46 C42 C43 -49.1(16) . . . . ?
C47 C46 C48 C49 -72.1(13) . . . . ?
C25 C24 C22 C17 82.2(13) . . . . ?
C25 C24 C22 C20 -145.1(18) . . . . ?
C25 C24 C22 C21 152.1(19) . . . . ?
C25 C24 C22 C23 -37.8(17) . . . . ?
C25 C24 C21 C17 40.8(16) . . . . ?
C25 C24 C21 C20 -89.1(18) . . . . ?
C25 C24 C21 C22 -31(2) . . . . ?
C25 C24 C21 C19 167.6(14) . . . . ?
C27 C17 C22 C24 -81.1(13) . . . . ?
C27 C17 C22 C20 151(2) . . . . ?
C27 C17 C22 C21 -146(2) . . . . ?
C27 C17 C22 C23 38.0(19) . . . . ?
C27 C17 C21 C24 -44.0(16) . . . . ?
C27 C17 C21 C20 85.2(19) . . . . ?
C27 C17 C21 C22 33(2) . . . . ?
C27 C17 C21 C19 -167.2(18) . . . . ?
C20 C22 C21 C24 -124.9(10) . . . . ?
C20 C22 C21 C17 130.7(10) . . . . ?
C20 C22 C21 C19 4(6) . . . . ?
C39 C29 C38 C33 78.4(12) . . . . ?
C39 C29 C38 C35 -164.8(12) . . . . ?
C39 C29 C38 C31 145.3(15) . . . . ?
C39 C29 C38 C37 25.1(15) . . . . ?
C39 C29 C38 C36 -43.4(17) . . . . ?
C39 C29 C30 C32 -65(2) . . . . ?
C39 C29 C30 C31 -128.0(15) . . . . ?
C39 C29 C31 C33 12(2) . . . . ?
C39 C29 C31 C38 -49(2) . . . . ?
C39 C29 C31 C30 99(2) . . . . ?
C39 C29 C31 C35 -109(2) . . . . ?
C22 C24 C25 C27 -33.1(15) . . . . ?
C22 C24 C21 C17 71.9(17) . . . . ?
C22 C24 C21 C20 -58(2) . . . . ?
C22 C24 C21 C19 -161(3) . . . . ?
C22 C17 C27 C25 52.1(17) . . . . ?
C22 C17 C21 C24 -77(2) . . . . ?
C22 C17 C21 C20 52(2) . . . . ?
C22 C17 C21 C19 160(3) . . . . ?
C22 C20 C21 C24 65.4(19) . . . . ?
C22 C20 C21 C17 -55.9(18) . . . . ?
C22 C20 C21 C19 -179(2) . . . . ?
C21 C24 C25 C27 -17.8(18) . . . . ?
C21 C24 C22 C17 -69.9(17) . . . . ?
C21 C24 C22 C20 63(2) . . . . ?
C21 C24 C22 C23 170(3) . . . . ?
C21 C17 C27 C25 35(2) . . . . ?
C21 C17 C22 C24 65.4(18) . . . . ?
C21 C17 C22 C20 -62(3) . . . . ?
C21 C17 C22 C23 -176(3) . . . . ?
C21 C20 C22 C24 -58.2(17) . . . . ?
C21 C20 C22 C17 61(2) . . . . ?
C21 C20 C22 C23 -176(2) . . . . ?
C31 C33 C38 C29 67.0(12) . . . . ?
C31 C33 C38 C35 -50.6(12) . . . . ?
C31 C33 C38 C37 160.4(17) . . . . ?
C31 C33 C38 C36 -171(2) . . . . ?
C31 C33 C32 C30 -23.5(14) . . . . ?
C31 C29 C38 C33 -67.0(12) . . . . ?
C31 C29 C38 C35 49.9(12) . . . . ?
C31 C29 C38 C37 -120.2(16) . . . . ?
C31 C29 C38 C36 171(2) . . . . ?
C31 C29 C30 C32 62.8(13) . . . . ?
C37 C38 C35 C31 106(3) . . . . ?
C37 C38 C31 C33 -18.2(14) . . . . ?
C37 C38 C31 C29 90.8(16) . . . . ?
C37 C38 C31 C30 62(2) . . . . ?
C37 C38 C31 C35 -143.0(15) . . . . ?
C36 C38 C35 C31 180.0(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.860
